ml-jku/moleculariq-trainPool · Datasets at Hugging Face

smiles stringlengths 3 2.41k	complexity float64 0 38.6k	nbr_heavy_atoms int64 1 476	iupac_name listlengths 0 5	complexity_bin stringclasses 3 values
N[C@H]1CN(c2nccc(Oc3cn[nH]c3C3=CCC(F)(F)CC3)n2)C[C@@H]1c1cc(F)c(F)cc1F	1,279.037846	35	[ "(3R,4S)-1-[4-[[5-(4,4-difluorocyclohexen-1-yl)-1H-pyrazol-4-yl]oxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine" ]	1000+
CCNCc1cnc(Oc2cc(F)c(Cl)cc2Br)c(Cl)c1	655.111401	21	[ "N-[[6-(2-bromo-4-chloro-5-fluorophenoxy)-5-chloropyridin-3-yl]methyl]ethanamine" ]	250-1000
COc1cc(C(=O)NCCC2C=c3ccc(C)c(C)c3=NC2=O)cc(OC)c1OC	1,082.302153	30	[ "N-[2-(7,8-dimethyl-2-oxo-3H-quinolin-3-yl)ethyl]-3,4,5-trimethoxybenzamide" ]	1000+
COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)N(C)C(=O)CCCC(=O)O)nc2)ccc1NC(=O)Nc1ccccc1C	1,509.153273	44	[ "5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pyridin-2-yl]ethyl]-methylamino]-5-oxopentanoic acid" ]	1000+
CC(C)c1ccccc1C1CCCc2ccccc21	565.755923	19	[ "1-(2-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene" ]	250-1000
CC(C)(C)C1=Nc2cc(F)ccc2C2Nc3ccccc3N12	789.159545	22	[ "6-tert-butyl-3-fluoro-12,12a-dihydrobenzimidazolo[1,2-c]quinazoline" ]	250-1000
O=C(Nc1cccc2c1CCC2=O)c1cnn(C2CC2)c1	743.730405	21	[ "1-cyclopropyl-N-(1-oxo-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide" ]	250-1000
Cc1ccc(NC(=O)CN2CCCn3cccc3C2c2cccc([N+](=O)[O-])c2)cc1C	1,121.51713	31	[ "N-(3,4-dimethylphenyl)-2-[1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]acetamide" ]	1000+
CCNCc1ccccc1S(=O)(=O)NCc1csc(=O)[nH]1	749.77202	21	[ "2-(ethylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide" ]	250-1000
OC(CNCc1ccccc1Cl)COc1cnsn1	495.479535	19	[ "1-[(2-chlorophenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol" ]	250-1000
COc1cc2c(cc1OCCN1CCOCC1)CNc1c(NC(C)/C=C\C=C/CF)ncnc1O2	1,042.757507	35	[ "N-[(3Z,5Z)-7-fluorohepta-3,5-dien-2-yl]-9-methoxy-8-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine" ]	1000+
CC(C)CN(CC1CCCN1)C(=O)c1n[nH]c(C(C)C)n1	462.383963	21	[ "N-(2-methylpropyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide" ]	250-1000
Nc1cnc([N+](=O)[O-])c(Cl)n1	302.143574	11	[ "6-chloro-5-nitropyrazin-2-amine" ]	250-1000
CCn1nc(C)c(N)c1C(=O)NCC(=O)OC	439.004564	17	[ "methyl 2-[(4-amino-2-ethyl-5-methylpyrazole-3-carbonyl)amino]acetate" ]	250-1000
CC(=O)OOC(=O)C(N)CCC(=O)NC(CS)C(=O)NCC(=O)O	498.694645	24	[ "2-[[2-[(5-acetylperoxy-4-amino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid" ]	250-1000
COc1cc(-c2cc(C(=O)c3cc(-c4cc(OC)c(O)c([N+](=O)[O-])c4)nc4ccccc34)c3ccccc3n2)cc([N+](=O)[O-])c1O	2,095.148905	46	[ "bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)quinolin-4-yl]methanone" ]	1000+
CCN(c1ccncc1)S(=O)(=O)c1c(C)ccc(C)c1N	743.014089	21	[ "2-amino-N-ethyl-3,6-dimethyl-N-pyridin-4-ylbenzenesulfonamide" ]	250-1000
CCc1cnc(CNc2nccc(C(=O)O)c2Cl)s1	600.410474	19	[ "3-chloro-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]pyridine-4-carboxylic acid" ]	250-1000
CC(C)n1nc(Br)nc1Oc1cccc(F)c1Cl	573.411123	18	[ "3-bromo-5-(2-chloro-3-fluorophenoxy)-1-propan-2-yl-1,2,4-triazole" ]	250-1000
C=Cc1cc(C=O)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1	762.654264	23	[ "2-(4-cyanoanilino)-2-(3-ethenyl-5-formylphenyl)acetic acid" ]	250-1000
C[C@@H](CON1C(=O)c2ccccc2C1=O)O[Si](C)(C)C(C)(C)C	586.264537	23	[ "2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]isoindole-1,3-dione" ]	250-1000
N#CCCCCn1cc(CN)cn1	284.049963	13	[ "5-[4-(aminomethyl)pyrazol-1-yl]pentanenitrile" ]	250-1000
Cc1ccc(CNc2ncnc3c(C)[nH]nc23)cc1	699.433111	19	[ "3-methyl-N-[(4-methylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine" ]	250-1000
CC1C(C(=O)O)CCN1C(=O)c1cc2c([nH]c1=O)CCCCC2	694.32405	23	[ "2-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid" ]	250-1000
C[C@H](O)CCCCn1c(=O)c2c(ncn2COC(=O)CCCC[C@]2(C)CCSS2)n(C)c1=O	1,069.146201	33	[ "[1-[(5S)-5-hydroxyhexyl]-3-methyl-2,6-dioxopurin-7-yl]methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate" ]	1000+
CNC(Cc1ccccc1Cl)Cn1cnc2ccccc21	735.488242	21	[ "1-(benzimidazol-1-yl)-3-(2-chlorophenyl)-N-methylpropan-2-amine" ]	250-1000
CNC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	243.4932	15	[ "(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(methylamino)-6-oxohexanoic acid" ]	0-250
Brc1ccc2c(c1)-c1[nH]c3ccccc3c1CC2	754.877991	18	[ "2-bromo-6,11-dihydro-5H-benzo[a]carbazole" ]	250-1000
Cc1ccccc1-c1nc(CCO)cn1C	488.427858	16	[ "2-[1-methyl-2-(2-methylphenyl)imidazol-4-yl]ethanol" ]	250-1000
CCCOCCC(=O)NCc1cccc(C#CCCO)c1	488.298855	21	[ "N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide" ]	250-1000
COP(=O)(OC)OC(=CF)C(=O)N(C)C	295.75567	15	[ "[3-(dimethylamino)-1-fluoro-3-oxoprop-1-en-2-yl] dimethyl phosphate" ]	250-1000
COc1ccc(F)cc1CC(C)(C)c1nc(C)c(C(=O)O)s1	709.411636	22	[ "2-[1-(5-fluoro-2-methoxyphenyl)-2-methylpropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid" ]	250-1000
CN[C@@H]1CCN(C2=C3OC[C@@H]([C@H](C)OC)NC3=NC(N)N2C)C1	508.19557	23	[ "(7S)-7-[(1S)-1-methoxyethyl]-3-methyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,6,7,8-tetrahydropyrimido[5,4-b][1,4]oxazin-2-amine" ]	250-1000
CN(CNc1cc(C(F)(F)F)cc(OCC(F)(F)F)n1)c1ccc(C(F)(F)F)cc1	845.523169	30	[ "N'-methyl-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)pyridin-2-yl]-N'-[4-(trifluoromethyl)phenyl]methanediamine" ]	250-1000
CN(C)c1nc(N2CC[C@@](O)(CO)C2)ncc1F	443.051431	18	[ "(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-ol" ]	250-1000
C#C/C=C\CCCCCCCCCCCCCC/C=C\CC/C=C/C#CC(O)C#CCCCC/C=C\CCCCCC/C=C/C(O)C#C	1,065.517643	48	[ "(4E,12Z,23E,27Z,43Z)-hexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayne-3,20-diol" ]	1000+
CCCC(C)[N-]C	35.161259	7	[ "methyl(pentan-2-yl)azanide" ]	0-250
CC(C)Cc1ccc2cc(-c3ccnc4c3sc3c(C(C)C)c5ccccc5cc34)oc2c1	1,650.842551	33	[ "15-[6-(2-methylpropyl)-1-benzofuran-2-yl]-2-propan-2-yl-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene" ]	1000+
Nc1n[nH]nc1C(=O)NCCCl	272.557225	12	[ "5-amino-N-(2-chloroethyl)-2H-triazole-4-carboxamide" ]	250-1000
CCNc1ccc(Cl)c(C(=O)NC(C)CSCC)n1	428.349398	19	[ "3-chloro-6-(ethylamino)-N-(1-ethylsulfanylpropan-2-yl)pyridine-2-carboxamide" ]	250-1000
CC1OC(C)(CO)CC1F	116.774514	10	[ "(4-fluoro-2,5-dimethyloxolan-2-yl)methanol" ]	0-250
CCOCCN(CC)c1ccc(S(=O)(=O)NC)c(N)c1	531.66296	20	[ "2-amino-4-[2-ethoxyethyl(ethyl)amino]-N-methylbenzenesulfonamide" ]	250-1000
CC1CNCCN1c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1	842.009692	27	[ "N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide" ]	250-1000
O=C(C(C=NC(=S)N[C@@H]1C(=O)Nc2ccccc21)=C(O)c1ccccc1)c1ccccc1	1,237.556562	32	[ "1-(2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene)-3-[(3S)-2-oxo-1,3-dihydroindol-3-yl]thiourea" ]	1000+
COCC[C@H]1CSC(N)=N[C@]1(C)c1cc(NC(=O)c2cnc(OCc3ncco3)cn2)cc(C)c1F	1,238.158675	36	[ "N-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoro-5-methylphenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide" ]	1000+
NC(=O)N(OP(=O)(O)O)c1nccs1	361.063473	14	[ "[carbamoyl(1,3-thiazol-2-yl)amino] dihydrogen phosphate" ]	250-1000
CCCSCc1ncc(/C=C/C(=O)O)s1	346.946517	15	[ "(E)-3-[2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid" ]	250-1000
COCCn1nnnc1[C@H](c1ccccc1Cl)[NH+]1CC[NH+](C)CC1	655.522122	24	[ "1-[(S)-(2-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium" ]	250-1000
Clc1nc(-c2cccnc2)sc1-c1cccnc1	652.512912	18	[ "4-chloro-2,5-dipyridin-3-yl-1,3-thiazole" ]	250-1000
Fc1ccc(NCc2cnn(-c3ccccc3)n2)cc1F	740.43936	21	[ "3,4-difluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline" ]	250-1000
C[C@H]1CC[C@H]2[C@H](C1)c1c(c3ccccc3c3nc4cc(C(=O)c5ccc(NS(C)(=O)=O)cc5)ccc4nc13)OC2(C)C	2,019.152014	42	[ "N-[4-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carbonyl]phenyl]methanesulfonamide" ]	1000+
CCOc1ccc(-c2c(-c3ccc(C)cc3)sc(-c3ccc(C)cc3)c2-c2ccc(OCC)cc2)cc1	1,346.395268	37	[ "3,4-bis(4-ethoxyphenyl)-2,5-bis(4-methylphenyl)thiophene" ]	1000+
CSCCN(C)S(=O)(=O)c1c[nH]c(CN)c1	427.717427	16	[ "5-(aminomethyl)-N-methyl-N-(2-methylsulfanylethyl)-1H-pyrrole-3-sulfonamide" ]	250-1000
COCCNc1ccc(SNc2ccc(C)c3c(C#N)c[nH]c23)cc1C#N	1,044.932294	27	[ "7-[[3-cyano-4-(2-methoxyethylamino)phenyl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile" ]	1000+
CCCC1CCC(CCc2cc(F)c(C#Cc3ccc(Cl)cc3)c(F)c2)CC1	814.082057	28	[ "2-[2-(4-chlorophenyl)ethynyl]-1,3-difluoro-5-[2-(4-propylcyclohexyl)ethyl]benzene" ]	250-1000
CNc1nccc2c(N)cc(Cl)cc12	481.99596	14	[ "7-chloro-1-N-methylisoquinoline-1,5-diamine" ]	250-1000
COCCOc1cncnc1CN	254.899384	13	[ "[5-(2-methoxyethoxy)pyrimidin-4-yl]methanamine" ]	250-1000
CC(C)(C)C(O)c1cn[nH]c1-c1ccc(F)cc1	525.472174	18	[ "1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,2-dimethylpropan-1-ol" ]	250-1000
COc1ccc(OC)c(-c2csc(N(C)Cc3ccc(C(=O)NC(CC(C)C)C(=O)O)cc3)n2)c1	1,160.048881	35	[ "2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-4-methylpentanoic acid" ]	1000+
CO/C=C1\C(C)=CC[C@@H]2[C@@]3(C)CC[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]3CC[C@@]12C	789.175004	30	[ "[(1aS,1bR,3aR,4E,7aR,7bR,9aR)-4-(methoxymethylidene)-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-9a-yl]oxy-tert-butyl-dimethylsilane" ]	250-1000
Cc1ccc([C@H]2OC3=C(C(=N)[C@@H]2C#N)C(=O)CC(C)(C)C3)o1	733.330351	22	[ "(2S,3R)-4-imino-7,7-dimethyl-2-(5-methylfuran-2-yl)-5-oxo-2,3,6,8-tetrahydrochromene-3-carbonitrile" ]	250-1000
CCCCCCCCC(S)C(S)(OCCCC)OCCCC	227.127046	22	[ "1,1-dibutoxydecane-1,2-dithiol" ]	0-250
CC1CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccccc1	1,048.253522	26	[ "2-methyl-5-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one" ]	1000+
CC(C)(O)C(C)(C)O[B]c1cc2c(-c3ccccc3)nc3ccccc3c2c2nc(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)nc12	2,458.165709	49	[]	1000+
COC1CC(OC2CCN(C(=O)C(C)(C)CC(C)CN3CC(OC)C3)CC2)C1	506.666142	28	[ "5-(3-methoxyazetidin-1-yl)-1-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2,2,4-trimethylpentan-1-one" ]	250-1000
CCn1nc(C(F)F)c(C=CCBr)c1Cl	363.239472	15	[ "4-(3-bromoprop-1-enyl)-5-chloro-3-(difluoromethyl)-1-ethylpyrazole" ]	250-1000
COc1cc(C=Cc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(CO)C(=O)O	1,099.605676	33	[ "2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid" ]	1000+
CC(C)c1cc(F)cc(F)c1C(=O)N1CCC(C)(F)C1	540.165318	20	[ "(2,4-difluoro-6-propan-2-ylphenyl)-(3-fluoro-3-methylpyrrolidin-1-yl)methanone" ]	250-1000
CCN(CC)c1cc(CCC(=O)NCc2ccco2)ccn1	577.349803	22	[ "3-[2-(diethylamino)pyridin-4-yl]-N-(furan-2-ylmethyl)propanamide" ]	250-1000
N#CC(C(N)=O)N1C=CC=CC1	274.517785	12	[ "2-cyano-2-(2H-pyridin-1-yl)acetamide" ]	250-1000
CC(C)C(=O)NC(c1cccc(C2CCCCC2)n1)P(C)(C)=O	588.439311	23	[ "N-[(6-cyclohexylpyridin-2-yl)-dimethylphosphorylmethyl]-2-methylpropanamide" ]	250-1000
C=C(COC1=CC(CC(=O)OC)CC=C1)CN(CC1C=CC=C(C(F)(F)F)C1Cl)CC(c1ccccc1)C1C=CC=CC1	1,294.898753	43	[ "methyl 2-[3-[2-[[[6-chloro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-cyclohexa-2,4-dien-1-yl-2-phenylethyl)amino]methyl]prop-2-enoxy]cyclohexa-2,4-dien-1-yl]acetate" ]	1000+
C=C(NC(CCCC)C(=C)C(C)(C)C)C(C(C)C)N(C)C(C)(C)C	406.666302	24	[ "3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine" ]	250-1000
O=C(Oc1ccc2cc(Cl)ccc2c1)c1ccc([NH+]([O-])O)cc1	862.101295	23	[ "4-(6-chloronaphthalen-2-yl)oxycarbonyl-N-hydroxybenzeneamine oxide" ]	250-1000
CC(C)C(C)(C)CNC(=O)N1CSCC1C(=O)O	331.284213	18	[ "3-(2,2,3-trimethylbutylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid" ]	250-1000
ON=C1CCc2c(OCC(F)(F)F)cccc21	454.520032	17	[ "N-[4-(2,2,2-trifluoroethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine" ]	250-1000
Cn1c(C#N)cc(=O)n(N)c1=O	461.907146	12	[ "1-amino-3-methyl-2,6-dioxopyrimidine-4-carbonitrile" ]	250-1000
CC(C)(C)OC(=O)NCc1cccc(-c2cc(C(C)(C)C(=O)O)cc(-c3cc4c(Cl)nccc4[nH]3)c2OCc2ccccc2)c1	1,858.409058	45	[ "2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid" ]	1000+
CN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O	932.5595	23	[ "4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide" ]	250-1000
CCOC1CC(NCC2(O)CCCCC2)C1(C)C	271.667167	18	[ "1-[[(3-ethoxy-2,2-dimethylcyclobutyl)amino]methyl]cyclohexan-1-ol" ]	250-1000
O=C(OCCN1CCN(C(=O)C(F)(F)F)CC1)c1ccccc1	540.648125	23	[ "2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl benzoate" ]	250-1000
CC#CSC1=NCCS1	175.232219	9	[ "2-prop-1-ynylsulfanyl-4,5-dihydro-1,3-thiazole" ]	0-250
Cc1cccc(NC(=O)NCc2ccn(-c3cc4nc(C)c(=O)[nH]c4cc3C(F)(F)F)c2)c1	1,405.482031	33	[ "1-[[1-[3-methyl-2-oxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methyl]-3-(3-methylphenyl)urea" ]	1000+
c1cc([C@@H]2CNCC23CCC3)[nH]n1	287.12832	13	[ "(8S)-8-(1H-pyrazol-5-yl)-6-azaspiro[3.4]octane" ]	250-1000
Cc1cc(COc2ccc(S(=O)(=O)/C=C/c3ccccc3C)cc2)c2cc(F)ccc2n1	1,411.218909	32	[ "6-fluoro-2-methyl-4-[[4-[(E)-2-(2-methylphenyl)ethenyl]sulfonylphenoxy]methyl]quinoline" ]	1000+
CCOP(=O)(CN(CCc1ccccn1)C(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC	1,012.840208	36	[ "2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(diethoxyphosphorylmethyl)-N-(2-pyridin-2-ylethyl)acetamide" ]	1000+
COc1ccc(C#N)c2cc(O)sc12	524.6369	14	[ "2-hydroxy-7-methoxy-1-benzothiophene-4-carbonitrile" ]	250-1000
C[Si](C(=O)c1ncc[nH]1)(C(=O)c1ncc[nH]1)C(=O)c1ncc[nH]1	725.851318	23	[ "[bis(1H-imidazole-2-carbonyl)-methylsilyl]-(1H-imidazol-2-yl)methanone" ]	250-1000
Cc1ccc2c(n1)CC=C2	286.779782	10	[ "2-methyl-7H-cyclopenta[b]pyridine" ]	250-1000
COC(=O)c1cc(CNc2cc(OC)c(OC)c(OC)c2)ccc1OC	749.614929	26	[ "methyl 2-methoxy-5-[(3,4,5-trimethoxyanilino)methyl]benzoate" ]	250-1000
CC(N)C/C=C/NC1=CC(=O)C(=O)c2cccnc21	573.808738	19	[ "8-[[(E)-4-aminopent-1-enyl]amino]quinoline-5,6-dione" ]	250-1000
CCOC(=O)/C=C(\c1ccc(N(C)C)cc1)C(F)(F)F	490.135634	20	[ "ethyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate" ]	250-1000
CC1(C)OC[C@H](C[C@@H]([Se]c2ccccc2)[C@@H]2N=C(C(Cl)(Cl)Cl)O[C@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1	1,378.059373	45	[ "tert-butyl-[2-[(4R,5S)-4-[(1R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylselanylethyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazol-5-yl]ethoxy]-diphenylsilane" ]	1000+
C[C@H](Nc1nccc(-c2ccccn2)n1)C1=CCCCC1	621.697052	21	[ "N-[(1S)-1-(cyclohexen-1-yl)ethyl]-4-pyridin-2-ylpyrimidin-2-amine" ]	250-1000
CC1CC(NC(=O)C2CC2C)CC(C)(C)C1	284.459929	16	[ "2-methyl-N-(3,3,5-trimethylcyclohexyl)cyclopropane-1-carboxamide" ]	250-1000
NC(=S)c1ccc(Br)cc1N1CCCCc2ccccc21	684.240368	21	[ "4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide" ]	250-1000
CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)C(F)(F)C(=O)O	569.85323	27	[ "2,2,3,4,4,5,5,6,6,7,7,8,8-tridecafluoro-3-hydroxyundecanoic acid" ]	250-1000
CC(C)=CC(C)(O)C1C2CNC1C2	226.474834	13	[ "2-(2-azabicyclo[2.1.1]hexan-5-yl)-4-methylpent-3-en-2-ol" ]	0-250
Cc1cccc(C)c1C(C(C)C)C(C)C	292.560237	15	[ "2-(2,4-dimethylpentan-3-yl)-1,3-dimethylbenzene" ]	250-1000
C[C@@H]1C=C(c2ccccc2)[C@@H]2CC(=O)[C@]3(O)c4ccccc4[C@H]1[C@H]23	866.54847	24	[ "(1R,8R,11R,14R,15S)-8-hydroxy-14-methyl-12-phenyltetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6,12-tetraen-9-one" ]	250-1000

N[C@H]1CN(c2nccc(Oc3cn[nH]c3C3=CCC(F)(F)CC3)n2)C[C@@H]1c1cc(F)c(F)cc1F

1,279.037846

35

[ "(3R,4S)-1-[4-[[5-(4,4-difluorocyclohexen-1-yl)-1H-pyrazol-4-yl]oxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine" ]

1000+

CCNCc1cnc(Oc2cc(F)c(Cl)cc2Br)c(Cl)c1

655.111401

21

[ "N-[[6-(2-bromo-4-chloro-5-fluorophenoxy)-5-chloropyridin-3-yl]methyl]ethanamine" ]

250-1000

COc1cc(C(=O)NCCC2C=c3ccc(C)c(C)c3=NC2=O)cc(OC)c1OC

1,082.302153

30

[ "N-[2-(7,8-dimethyl-2-oxo-3H-quinolin-3-yl)ethyl]-3,4,5-trimethoxybenzamide" ]

1000+

COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)N(C)C(=O)CCCC(=O)O)nc2)ccc1NC(=O)Nc1ccccc1C

1,509.153273

44

[ "5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pyridin-2-yl]ethyl]-methylamino]-5-oxopentanoic acid" ]

1000+

CC(C)c1ccccc1C1CCCc2ccccc21

565.755923

19

[ "1-(2-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene" ]

250-1000

CC(C)(C)C1=Nc2cc(F)ccc2C2Nc3ccccc3N12

789.159545

22

[ "6-tert-butyl-3-fluoro-12,12a-dihydrobenzimidazolo[1,2-c]quinazoline" ]

250-1000

O=C(Nc1cccc2c1CCC2=O)c1cnn(C2CC2)c1

743.730405

21

[ "1-cyclopropyl-N-(1-oxo-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide" ]

250-1000

Cc1ccc(NC(=O)CN2CCCn3cccc3C2c2cccc([N+](=O)[O-])c2)cc1C

1,121.51713

31

[ "N-(3,4-dimethylphenyl)-2-[1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]acetamide" ]

1000+

CCNCc1ccccc1S(=O)(=O)NCc1csc(=O)[nH]1

749.77202

21

[ "2-(ethylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide" ]

250-1000

OC(CNCc1ccccc1Cl)COc1cnsn1

495.479535

19

[ "1-[(2-chlorophenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol" ]

250-1000

COc1cc2c(cc1OCCN1CCOCC1)CNc1c(NC(C)/C=C\C=C/CF)ncnc1O2

1,042.757507

35

[ "N-[(3Z,5Z)-7-fluorohepta-3,5-dien-2-yl]-9-methoxy-8-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine" ]

1000+

CC(C)CN(CC1CCCN1)C(=O)c1n[nH]c(C(C)C)n1

462.383963

21

[ "N-(2-methylpropyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide" ]

250-1000

Nc1cnc([N+](=O)[O-])c(Cl)n1

302.143574

11

[ "6-chloro-5-nitropyrazin-2-amine" ]

250-1000

CCn1nc(C)c(N)c1C(=O)NCC(=O)OC

439.004564

17

[ "methyl 2-[(4-amino-2-ethyl-5-methylpyrazole-3-carbonyl)amino]acetate" ]

250-1000

CC(=O)OOC(=O)C(N)CCC(=O)NC(CS)C(=O)NCC(=O)O

498.694645

24

[ "2-[[2-[(5-acetylperoxy-4-amino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid" ]

250-1000

COc1cc(-c2cc(C(=O)c3cc(-c4cc(OC)c(O)c([N+](=O)[O-])c4)nc4ccccc34)c3ccccc3n2)cc([N+](=O)[O-])c1O

2,095.148905

46

[ "bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)quinolin-4-yl]methanone" ]

1000+

CCN(c1ccncc1)S(=O)(=O)c1c(C)ccc(C)c1N

743.014089

21

[ "2-amino-N-ethyl-3,6-dimethyl-N-pyridin-4-ylbenzenesulfonamide" ]

250-1000

CCc1cnc(CNc2nccc(C(=O)O)c2Cl)s1

600.410474

19

[ "3-chloro-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]pyridine-4-carboxylic acid" ]

250-1000

CC(C)n1nc(Br)nc1Oc1cccc(F)c1Cl

573.411123

18

[ "3-bromo-5-(2-chloro-3-fluorophenoxy)-1-propan-2-yl-1,2,4-triazole" ]

250-1000

C=Cc1cc(C=O)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1

762.654264

23

[ "2-(4-cyanoanilino)-2-(3-ethenyl-5-formylphenyl)acetic acid" ]

250-1000

C[C@@H](CON1C(=O)c2ccccc2C1=O)O[Si](C)(C)C(C)(C)C

586.264537

23

[ "2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]isoindole-1,3-dione" ]

250-1000

N#CCCCCn1cc(CN)cn1

284.049963

13

[ "5-[4-(aminomethyl)pyrazol-1-yl]pentanenitrile" ]

250-1000

Cc1ccc(CNc2ncnc3c(C)[nH]nc23)cc1

699.433111

19

[ "3-methyl-N-[(4-methylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine" ]

250-1000

CC1C(C(=O)O)CCN1C(=O)c1cc2c([nH]c1=O)CCCCC2

694.32405

23

[ "2-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid" ]

250-1000

C[C@H](O)CCCCn1c(=O)c2c(ncn2COC(=O)CCCC[C@]2(C)CCSS2)n(C)c1=O

1,069.146201

33

[ "[1-[(5S)-5-hydroxyhexyl]-3-methyl-2,6-dioxopurin-7-yl]methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate" ]

1000+

CNC(Cc1ccccc1Cl)Cn1cnc2ccccc21

735.488242

21

[ "1-(benzimidazol-1-yl)-3-(2-chlorophenyl)-N-methylpropan-2-amine" ]

250-1000

CNC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O

243.4932

15

[ "(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(methylamino)-6-oxohexanoic acid" ]

0-250

Brc1ccc2c(c1)-c1[nH]c3ccccc3c1CC2

754.877991

18

[ "2-bromo-6,11-dihydro-5H-benzo[a]carbazole" ]

250-1000

Cc1ccccc1-c1nc(CCO)cn1C

488.427858

16

[ "2-[1-methyl-2-(2-methylphenyl)imidazol-4-yl]ethanol" ]

250-1000

CCCOCCC(=O)NCc1cccc(C#CCCO)c1

488.298855

21

[ "N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide" ]

250-1000

COP(=O)(OC)OC(=CF)C(=O)N(C)C

295.75567

15

[ "[3-(dimethylamino)-1-fluoro-3-oxoprop-1-en-2-yl] dimethyl phosphate" ]

250-1000

COc1ccc(F)cc1CC(C)(C)c1nc(C)c(C(=O)O)s1

709.411636

22

[ "2-[1-(5-fluoro-2-methoxyphenyl)-2-methylpropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid" ]

250-1000

CN[C@@H]1CCN(C2=C3OC[C@@H]([C@H](C)OC)NC3=NC(N)N2C)C1

508.19557

23

[ "(7S)-7-[(1S)-1-methoxyethyl]-3-methyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,6,7,8-tetrahydropyrimido[5,4-b][1,4]oxazin-2-amine" ]

250-1000

CN(CNc1cc(C(F)(F)F)cc(OCC(F)(F)F)n1)c1ccc(C(F)(F)F)cc1

845.523169

30

[ "N'-methyl-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)pyridin-2-yl]-N'-[4-(trifluoromethyl)phenyl]methanediamine" ]

250-1000

CN(C)c1nc(N2CC[C@@](O)(CO)C2)ncc1F

443.051431

18

[ "(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-ol" ]

250-1000

C#C/C=C\CCCCCCCCCCCCCC/C=C\CC/C=C/C#CC(O)C#CCCCC/C=C\CCCCCC/C=C/C(O)C#C

1,065.517643

48

[ "(4E,12Z,23E,27Z,43Z)-hexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayne-3,20-diol" ]

1000+

CCCC(C)[N-]C

35.161259

7

[ "methyl(pentan-2-yl)azanide" ]

0-250

CC(C)Cc1ccc2cc(-c3ccnc4c3sc3c(C(C)C)c5ccccc5cc34)oc2c1

1,650.842551

33

[ "15-[6-(2-methylpropyl)-1-benzofuran-2-yl]-2-propan-2-yl-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene" ]

1000+

Nc1n[nH]nc1C(=O)NCCCl

272.557225

12

[ "5-amino-N-(2-chloroethyl)-2H-triazole-4-carboxamide" ]

250-1000

CCNc1ccc(Cl)c(C(=O)NC(C)CSCC)n1

428.349398

19

[ "3-chloro-6-(ethylamino)-N-(1-ethylsulfanylpropan-2-yl)pyridine-2-carboxamide" ]

250-1000

CC1OC(C)(CO)CC1F

116.774514

10

[ "(4-fluoro-2,5-dimethyloxolan-2-yl)methanol" ]

0-250

CCOCCN(CC)c1ccc(S(=O)(=O)NC)c(N)c1

531.66296

20

[ "2-amino-4-[2-ethoxyethyl(ethyl)amino]-N-methylbenzenesulfonamide" ]

250-1000

CC1CNCCN1c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1

842.009692

27

[ "N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide" ]

250-1000

O=C(C(C=NC(=S)N[C@@H]1C(=O)Nc2ccccc21)=C(O)c1ccccc1)c1ccccc1

1,237.556562

32

[ "1-(2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene)-3-[(3S)-2-oxo-1,3-dihydroindol-3-yl]thiourea" ]

1000+

COCC[C@H]1CSC(N)=N[C@]1(C)c1cc(NC(=O)c2cnc(OCc3ncco3)cn2)cc(C)c1F

1,238.158675

36

[ "N-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoro-5-methylphenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide" ]

1000+

NC(=O)N(OP(=O)(O)O)c1nccs1

361.063473

14

[ "[carbamoyl(1,3-thiazol-2-yl)amino] dihydrogen phosphate" ]

250-1000

CCCSCc1ncc(/C=C/C(=O)O)s1

346.946517

15

[ "(E)-3-[2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid" ]

250-1000

COCCn1nnnc1[C@H](c1ccccc1Cl)[NH+]1CC[NH+](C)CC1

655.522122

24

[ "1-[(S)-(2-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium" ]

250-1000

Clc1nc(-c2cccnc2)sc1-c1cccnc1

652.512912

18

[ "4-chloro-2,5-dipyridin-3-yl-1,3-thiazole" ]

250-1000

Fc1ccc(NCc2cnn(-c3ccccc3)n2)cc1F

740.43936

21

[ "3,4-difluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline" ]

250-1000

C[C@H]1CC[C@H]2[C@H](C1)c1c(c3ccccc3c3nc4cc(C(=O)c5ccc(NS(C)(=O)=O)cc5)ccc4nc13)OC2(C)C

2,019.152014

42

[ "N-[4-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carbonyl]phenyl]methanesulfonamide" ]

1000+

CCOc1ccc(-c2c(-c3ccc(C)cc3)sc(-c3ccc(C)cc3)c2-c2ccc(OCC)cc2)cc1

1,346.395268

37

[ "3,4-bis(4-ethoxyphenyl)-2,5-bis(4-methylphenyl)thiophene" ]

1000+

CSCCN(C)S(=O)(=O)c1c[nH]c(CN)c1

427.717427

16

[ "5-(aminomethyl)-N-methyl-N-(2-methylsulfanylethyl)-1H-pyrrole-3-sulfonamide" ]

250-1000

COCCNc1ccc(SNc2ccc(C)c3c(C#N)c[nH]c23)cc1C#N

1,044.932294

27

[ "7-[[3-cyano-4-(2-methoxyethylamino)phenyl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile" ]

1000+

CCCC1CCC(CCc2cc(F)c(C#Cc3ccc(Cl)cc3)c(F)c2)CC1

814.082057

28

[ "2-[2-(4-chlorophenyl)ethynyl]-1,3-difluoro-5-[2-(4-propylcyclohexyl)ethyl]benzene" ]

250-1000

CNc1nccc2c(N)cc(Cl)cc12

481.99596

14

[ "7-chloro-1-N-methylisoquinoline-1,5-diamine" ]

250-1000

COCCOc1cncnc1CN

254.899384

13

[ "[5-(2-methoxyethoxy)pyrimidin-4-yl]methanamine" ]

250-1000

CC(C)(C)C(O)c1cn[nH]c1-c1ccc(F)cc1

525.472174

18

[ "1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,2-dimethylpropan-1-ol" ]

250-1000

COc1ccc(OC)c(-c2csc(N(C)Cc3ccc(C(=O)NC(CC(C)C)C(=O)O)cc3)n2)c1

1,160.048881

35

[ "2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-4-methylpentanoic acid" ]

1000+

CO/C=C1\C(C)=CC[C@@H]2[C@@]3(C)CC[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]3CC[C@@]12C

789.175004

30

[ "[(1aS,1bR,3aR,4E,7aR,7bR,9aR)-4-(methoxymethylidene)-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-9a-yl]oxy-tert-butyl-dimethylsilane" ]

250-1000

Cc1ccc([C@H]2OC3=C(C(=N)[C@@H]2C#N)C(=O)CC(C)(C)C3)o1

733.330351

22

[ "(2S,3R)-4-imino-7,7-dimethyl-2-(5-methylfuran-2-yl)-5-oxo-2,3,6,8-tetrahydrochromene-3-carbonitrile" ]

250-1000

CCCCCCCCC(S)C(S)(OCCCC)OCCCC

227.127046

22

[ "1,1-dibutoxydecane-1,2-dithiol" ]

0-250

CC1CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccccc1

1,048.253522

26

[ "2-methyl-5-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one" ]

1000+

CC(C)(O)C(C)(C)O[B]c1cc2c(-c3ccccc3)nc3ccccc3c2c2nc(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)nc12

2,458.165709

49

[]

1000+

COC1CC(OC2CCN(C(=O)C(C)(C)CC(C)CN3CC(OC)C3)CC2)C1

506.666142

28

[ "5-(3-methoxyazetidin-1-yl)-1-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2,2,4-trimethylpentan-1-one" ]

250-1000

CCn1nc(C(F)F)c(C=CCBr)c1Cl

363.239472

15

[ "4-(3-bromoprop-1-enyl)-5-chloro-3-(difluoromethyl)-1-ethylpyrazole" ]

250-1000

COc1cc(C=Cc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(CO)C(=O)O

1,099.605676

33

[ "2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid" ]

1000+

CC(C)c1cc(F)cc(F)c1C(=O)N1CCC(C)(F)C1

540.165318

20

[ "(2,4-difluoro-6-propan-2-ylphenyl)-(3-fluoro-3-methylpyrrolidin-1-yl)methanone" ]

250-1000

CCN(CC)c1cc(CCC(=O)NCc2ccco2)ccn1

577.349803

22

[ "3-[2-(diethylamino)pyridin-4-yl]-N-(furan-2-ylmethyl)propanamide" ]

250-1000

N#CC(C(N)=O)N1C=CC=CC1

274.517785

12

[ "2-cyano-2-(2H-pyridin-1-yl)acetamide" ]

250-1000

CC(C)C(=O)NC(c1cccc(C2CCCCC2)n1)P(C)(C)=O

588.439311

23

[ "N-[(6-cyclohexylpyridin-2-yl)-dimethylphosphorylmethyl]-2-methylpropanamide" ]

250-1000

C=C(COC1=CC(CC(=O)OC)CC=C1)CN(CC1C=CC=C(C(F)(F)F)C1Cl)CC(c1ccccc1)C1C=CC=CC1

1,294.898753

43

[ "methyl 2-[3-[2-[[[6-chloro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl-(2-cyclohexa-2,4-dien-1-yl-2-phenylethyl)amino]methyl]prop-2-enoxy]cyclohexa-2,4-dien-1-yl]acetate" ]

1000+

C=C(NC(CCCC)C(=C)C(C)(C)C)C(C(C)C)N(C)C(C)(C)C

406.666302

24

[ "3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine" ]

250-1000

O=C(Oc1ccc2cc(Cl)ccc2c1)c1ccc([NH+]([O-])O)cc1

862.101295

23

[ "4-(6-chloronaphthalen-2-yl)oxycarbonyl-N-hydroxybenzeneamine oxide" ]

250-1000

CC(C)C(C)(C)CNC(=O)N1CSCC1C(=O)O

331.284213

18

[ "3-(2,2,3-trimethylbutylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid" ]

250-1000

ON=C1CCc2c(OCC(F)(F)F)cccc21

454.520032

17

[ "N-[4-(2,2,2-trifluoroethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine" ]

250-1000

Cn1c(C#N)cc(=O)n(N)c1=O

461.907146

12

[ "1-amino-3-methyl-2,6-dioxopyrimidine-4-carbonitrile" ]

250-1000

CC(C)(C)OC(=O)NCc1cccc(-c2cc(C(C)(C)C(=O)O)cc(-c3cc4c(Cl)nccc4[nH]3)c2OCc2ccccc2)c1

1,858.409058

45

[ "2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid" ]

1000+

CN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O

932.5595

23

[ "4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide" ]

250-1000

CCOC1CC(NCC2(O)CCCCC2)C1(C)C

271.667167

18

[ "1-[[(3-ethoxy-2,2-dimethylcyclobutyl)amino]methyl]cyclohexan-1-ol" ]

250-1000

O=C(OCCN1CCN(C(=O)C(F)(F)F)CC1)c1ccccc1

540.648125

23

[ "2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl benzoate" ]

250-1000

CC#CSC1=NCCS1

175.232219

9

[ "2-prop-1-ynylsulfanyl-4,5-dihydro-1,3-thiazole" ]

0-250

Cc1cccc(NC(=O)NCc2ccn(-c3cc4nc(C)c(=O)[nH]c4cc3C(F)(F)F)c2)c1

1,405.482031

33

[ "1-[[1-[3-methyl-2-oxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methyl]-3-(3-methylphenyl)urea" ]

1000+

c1cc([C@@H]2CNCC23CCC3)[nH]n1

287.12832

13

[ "(8S)-8-(1H-pyrazol-5-yl)-6-azaspiro[3.4]octane" ]

250-1000

Cc1cc(COc2ccc(S(=O)(=O)/C=C/c3ccccc3C)cc2)c2cc(F)ccc2n1

1,411.218909

32

[ "6-fluoro-2-methyl-4-[[4-[(E)-2-(2-methylphenyl)ethenyl]sulfonylphenoxy]methyl]quinoline" ]

1000+

CCOP(=O)(CN(CCc1ccccn1)C(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC

1,012.840208

36

[ "2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(diethoxyphosphorylmethyl)-N-(2-pyridin-2-ylethyl)acetamide" ]

1000+

COc1ccc(C#N)c2cc(O)sc12

524.6369

14

[ "2-hydroxy-7-methoxy-1-benzothiophene-4-carbonitrile" ]

250-1000

C[Si](C(=O)c1ncc[nH]1)(C(=O)c1ncc[nH]1)C(=O)c1ncc[nH]1

725.851318

23

[ "[bis(1H-imidazole-2-carbonyl)-methylsilyl]-(1H-imidazol-2-yl)methanone" ]

250-1000

Cc1ccc2c(n1)CC=C2

286.779782

10

[ "2-methyl-7H-cyclopenta[b]pyridine" ]

250-1000

COC(=O)c1cc(CNc2cc(OC)c(OC)c(OC)c2)ccc1OC

749.614929

26

[ "methyl 2-methoxy-5-[(3,4,5-trimethoxyanilino)methyl]benzoate" ]

250-1000

CC(N)C/C=C/NC1=CC(=O)C(=O)c2cccnc21

573.808738

19

[ "8-[[(E)-4-aminopent-1-enyl]amino]quinoline-5,6-dione" ]

250-1000

CCOC(=O)/C=C(\c1ccc(N(C)C)cc1)C(F)(F)F

490.135634

20

[ "ethyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate" ]

250-1000

CC1(C)OC[C@H](C[C@@H]([Se]c2ccccc2)[C@@H]2N=C(C(Cl)(Cl)Cl)O[C@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1

1,378.059373

45

[ "tert-butyl-[2-[(4R,5S)-4-[(1R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylselanylethyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazol-5-yl]ethoxy]-diphenylsilane" ]

1000+

C[C@H](Nc1nccc(-c2ccccn2)n1)C1=CCCCC1

621.697052

21

[ "N-[(1S)-1-(cyclohexen-1-yl)ethyl]-4-pyridin-2-ylpyrimidin-2-amine" ]

250-1000

CC1CC(NC(=O)C2CC2C)CC(C)(C)C1

284.459929

16

[ "2-methyl-N-(3,3,5-trimethylcyclohexyl)cyclopropane-1-carboxamide" ]

250-1000

NC(=S)c1ccc(Br)cc1N1CCCCc2ccccc21

684.240368

21

[ "4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide" ]

250-1000

CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)C(F)(F)C(=O)O

569.85323

27

[ "2,2,3,4,4,5,5,6,6,7,7,8,8-tridecafluoro-3-hydroxyundecanoic acid" ]

250-1000

CC(C)=CC(C)(O)C1C2CNC1C2

226.474834

13

[ "2-(2-azabicyclo[2.1.1]hexan-5-yl)-4-methylpent-3-en-2-ol" ]

0-250

Cc1cccc(C)c1C(C(C)C)C(C)C

292.560237

15

[ "2-(2,4-dimethylpentan-3-yl)-1,3-dimethylbenzene" ]

250-1000

C[C@@H]1C=C(c2ccccc2)[C@@H]2CC(=O)[C@]3(O)c4ccccc4[C@H]1[C@H]23

866.54847

24

[ "(1R,8R,11R,14R,15S)-8-hydroxy-14-methyl-12-phenyltetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6,12-tetraen-9-one" ]

250-1000