Datasets:
HUBioDataLab
/
SELFormerMM

Dataset card Data Studio Files
xet
 Community
1
selfies
string
smiles
string
Class
int64
standard_inchi_key
string
cid
float64
Description
string
chembl_id
string
canonical_smiles
string
kg_compound_node_idx
float64
[Br][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][S][NH1+1][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O]
Brc1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
0
RNTPFGORJAAXJQ-GOSISDBHSA-O
null
null
null
NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)C2=NCCCN21
null
[N][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
n1cc(cnc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)Cc1ccccc1
0
JZSBGJKGAXFRFW-UHFFFAOYSA-N
null
null
null
CC1=NC(Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N
null
[O][=C][Branch2][Branch1][Branch2][N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C...
O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1ccc([N+](=O)[O-])cc1
0
OZXAUNWWVJYQMW-FLXBVFITSA-N
null
null
CHEMBL1099022
null
220,233
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][#Branch1][=N][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N]
O=C1N(C)C(=NC1(c1ccccc1)c1ccncc1)N
0
IMGNUVBMHZZYCN-UHFFFAOYSA-N
15,951,413
cid is 15951413,compound_name is 2-amino-1-methyl-4-phenyl-4-(pyridin-4-yl)-1H-imidazol-5(4H)-one,cid_paras is 15951413,Molecular_Weight is 266.30,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 266.11676108,Monoisotopic_Mass is 266.11676108,Topolog...
CHEMBL597233
null
210,780
[O][C][Branch2][Ring2][N][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C]
OC(C(NC(=O)C1CC(CCC1)C1(NC(=O)C)CCCC1)Cc1ccccc1)CC(C(=O)NCCCC)C
0
GHBPZWZTVLXXSE-UHFFFAOYSA-N
null
null
null
CCCCNC(=O)C(C)CC(O)C(Cc1ccccc1)NC(=O)C1CCCC(C2(NC(C)=O)CCCC2)C1
null
[Cl][C][=C][C][C][C][Branch2][Ring2][#Branch1][N][=C][Branch2][Ring1][=Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=Ring1][#Branch1][C][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)C=CN=3)c2cc1)(C)C
0
RRINRPYMMVSLGD-UHFFFAOYSA-N
null
null
null
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nccc(=O)[nH]2)=N1
null
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][NH1][C][=C][Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][#C]
S1(=O)(=O)CC(Cc2cc3c([nH]cc3)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
0
GZRMXDBZPVHCTP-UHFFFAOYSA-O
null
null
null
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]ccc4c3)C2O)c1
null
[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1]
FC(F)(F)Oc1cc(ccc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
0
LHGYIKYEZVLFIW-UHFFFAOYSA-N
null
null
CHEMBL2177328
null
366,353
[Br][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1][O]
Brc1cc(ccc1OC)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O
0
KEZSNNBWOXENPX-UHFFFAOYSA-O
null
null
null
COc1ccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)cc1Br
null
[Cl][C][=C][C][C][C][Branch2][Ring1][P][N][=C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3ccccc3)C(=O)[O-])c2cc1)(C)C
0
MRUPOSGQIWSVEY-UHFFFAOYSA-M
null
null
null
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)C(=O)[O-])=N1
null
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][P][=N][C@][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Ring1][N][N]
O=C1N(C)C(=N[C@]1(C1CCCCC1)c1cc(NC(=O)CCC)ccc1)N
0
AQMDTMDYMXRAFN-HXUWFJFHSA-N
null
null
CHEMBL595302
CCCC(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1
206,952
[O][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][O][Branch1][C][C][C]
O1c2c(cc(cc2)-c2cc(OC(C)C)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C
0
GCAUJEMXKJNLPV-UHFFFAOYSA-N
null
null
CHEMBL2349492
null
382,591
[Cl][C][=C][C][C][C][Branch2][Ring1][#C][N][=C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3ccsc3)C(=O)[O-])c2cc1)(C)C
0
OXBIDUINFHVPAR-UHFFFAOYSA-M
null
null
null
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccsc2)C(=O)[O-])=N1
null
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Ring2][=N][C][Branch1][Ring2][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N]
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)\C=C\c1ccccc1)N
0
SDJNMEWNBCYQPV-VAWYXSNFSA-N
null
null
null
CN1C(=O)CC(C)(C2CC2c2cccc(C=Cc3ccccc3)c2)N=C1N
null
[O][=C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][Ring2][Ring1][Branch1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C][=N]
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CCC1CCCCC1)CC(C)C)=N
0
CNTBNKNPMIFGMN-UHFFFAOYSA-N
null
null
CHEMBL571728
null
202,892
[O][=C][Branch1][Branch1][N][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
O=C(NCCC)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1
0
XQBNJCIXEUWCLY-UHFFFAOYSA-N
11,697,219
cid is 11697219,compound_name is 4-(1-((6-aminopyridin-2-yl)methyl)-5-phenyl-1H-pyrrol-2-yl)-N-propylbenzamide,cid_paras is 11697219,Molecular_Weight is 410.5,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 7,Exact_Mass is 410.21066147,Monoisotopic_Mass is 410.2106...
CHEMBL1090146
null
217,966
[O][=C][Branch1][=Branch1][N][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
O=C(NCCCC)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1
0
JVCBUYGOEGKVHN-UHFFFAOYSA-N
11,589,920
cid is 11589920,compound_name is 4-(1-((6-aminopyridin-2-yl)methyl)-5-phenyl-1H-pyrrol-2-yl)-N-butylbenzamide,cid_paras is 11589920,Molecular_Weight is 424.5,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 8,Exact_Mass is 424.22631153,Monoisotopic_Mass is 424.22631...
CHEMBL1090147
null
217,967
[S][C][=C][Branch1][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][F]
s1cc(cc1C(=O)CC)[C@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F
0
SYHWIMVHWVXBDN-JOCHJYFZSA-N
null
null
CHEMBL1824362
null
334,070
[O][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2]
O1CCC(CC1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(OC)ccc1
0
INFFTYDAVRHZHS-UHFFFAOYSA-N
null
null
CHEMBL2180035
null
367,702
[S][C][=C][Branch1][=C][N][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][Branch1]
s1cc(nc1CC(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1
0
OVWZHAXEKGLFGE-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2csc(CC(C)(C)C)n2)CC1
null
[O][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1
0
VJOYOUKJSHACSN-UHFFFAOYSA-N
null
null
CHEMBL577905
null
206,122
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][Ring2][N][C][=C][Branch1][O][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C]...
S(=O)(=O)(n1cc(c2c1cccc2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)CCCC
0
RKEIXFHEKKYCFG-UHFFFAOYSA-O
null
null
null
CCCCS(=O)(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][#Branch1][C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][O][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][N][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][Bran...
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccc(OC)cc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C
0
NXLITCKBWIAXEQ-UHFFFAOYSA-N
null
null
null
COc1ccc(C2NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc3cccc2c3)cc1
null
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][S][C][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][...
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1cccnc1)c1cc(F)ccc1
0
WMNYPMGMKRSEED-UHFFFAOYSA-O
null
null
null
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2cccnc2)S(=O)(=O)N3c2cccc(F)c2)c1
null
[O][C][C][Branch1][=Branch2][N][=C][Branch1][C][N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2]
O1CC(N=C(N)C1)(C)c1cc(ccc1)-c1cc(OC)ccc1
0
UJJUBYHHIWOWQJ-UHFFFAOYSA-N
null
null
CHEMBL2380447
null
384,794
[O][Branch1][C][C][C][C][C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
O(C)C1CC(N=C1N)(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1
0
XBWQSEBJKSPBBV-UHFFFAOYSA-N
null
null
CHEMBL2380459
null
384,806
[Cl][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][N][C]
Clc1cc(-c2cc3c(Oc4c(cc(OC)cc4)C34N=C(OC4)N)cc2)c(F)cc1C
0
KKLOGTHCFUTDNH-UHFFFAOYSA-N
null
null
CHEMBL2177334
null
366,359
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][O][O][C][Ring1][Branch1][C][O][C][C][Ring1][=Branch2][N]
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(OC1COCC2)N
0
ZHPGLGVJJCRIPT-UHFFFAOYSA-N
null
null
null
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CCOCC2O1
null
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][P][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C]
O(C)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
0
GIWQVXJEJNHEEC-UHFFFAOYSA-N
123,392,765
cid is 123392765,compound_name is 2-amino-6-[2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3,6-dimethyl-5H-pyrimidin-4-one,cid_paras is 123392765,Molecular_Weight is 363.5,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 363.19467705,Monoisotopic_Mass is...
null
COc1cccc(-c2cccc(C3CC3C3(C)CC(=O)N(C)C(N)=N3)c2)c1
null
[Cl][C][=C][C][C][C][Branch2][Ring2][=Branch1][N][=C][Branch2][Ring1][Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][N][=Ring1][=Branch1][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)NN=3)c2cc1)(C)C
0
VFPDPDSUNOZPME-UHFFFAOYSA-N
null
null
CHEMBL2346797
null
381,452
[Br][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][N][=C][Branch1][P][N][C][Ring1][Branch1][=N][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
Brc1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccc(OC)cc1
0
LVXQBMQMTVLGNH-UHFFFAOYSA-N
null
null
CHEMBL1957479
null
345,630
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][#Branch1][=N][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
O=C1N(C)C(=NC1(c1ccccc1)c1ccccc1)N
0
RNWLAFWLSSMCLN-UHFFFAOYSA-N
15,054,176
cid is 15054176,compound_name is (2e)-2-Imino-3-Methyl-5,5-Diphenylimidazolidin-4-One,cid_paras is 15054176,Molecular_Weight is 265.31,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 265.121512110,Monoisotopic_Mass is 265.121512110,Topological_Polar_S...
CHEMBL291784
null
27,284
[O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
O=C(NC1CCC1)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1
0
AQRMTQRMYHBJHU-UHFFFAOYSA-N
11,596,983
cid is 11596983,compound_name is 4-(1-((6-aminopyridin-2-yl)methyl)-5-phenyl-1H-pyrrol-2-yl)-N-cyclobutylbenzamide,cid_paras is 11596983,Molecular_Weight is 422.5,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 422.21066147,Monoisotopic_Mass is 422....
CHEMBL1093121
null
218,017
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
O(C)c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccccc1
0
BNTCTQFWBJMVDZ-UHFFFAOYSA-N
null
null
CHEMBL576628
null
206,109
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=Branch1][N][Branch2][Branch1][#Branch2][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][...
S(=O)(=O)(N(c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cc(ccc2)C(F)(F)F)c(cc1)C)c1ccccc1)C
0
OWKVOSMRWHCUBA-UHFFFAOYSA-O
null
null
null
Cc1ccc(N(c2ccccc2)S(C)(=O)=O)cc1C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(F)(F)F)c1
null
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C]
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C
0
BEYGOLPVUQKUTI-UHFFFAOYSA-N
null
null
CHEMBL2180018
null
367,685
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch2][Branch1][N][Branch1][C][C][C][=C][C][=Branch2][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch2][C][Branch1][C][O][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1]...
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccc(F)cc1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
0
PDGSBHJMRKZCMC-UHFFFAOYSA-N
null
null
null
CC(CC(O)C(COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccc(F)cc1)C(C)C
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branc...
S(=O)(=O)(N(c1ccccc1)c1nc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
0
IMFTYUOCOMNNFG-UHFFFAOYSA-O
null
null
null
CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)n1
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][O][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][N][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C]...
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C
0
NUOROLSRIMMSEX-UHFFFAOYSA-N
null
null
null
CC(C)CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C
null
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][\C][=C][\C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@H1][Bran...
FC(F)(F)c1ccc(cc1)\C=C\C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C
0
XYHYWMDSXZCEJI-OHTHYCLXSA-N
null
null
CHEMBL1099021
null
220,232
[O][Branch1][C][C][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][N][C][=Branch1]...
O(C)c1cc(ccc1OC)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C
0
GGHVXVYDMPZKPU-FBZFJNBBSA-N
null
null
CHEMBL1099023
null
220,234
[F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=N][C][=C][Ring1][=Branch1]
Fc1ccc(F)cc1-c1cc(ccc1)[C@@]1(N=C(N)N(C)C1=O)c1ccncc1
0
RKYFABJLGJZOBA-NRFANRHFSA-N
11,990,754
cid is 11990754,compound_name is 2-Amino-5-(2',5'-difluoro-1,1'-biphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one,cid_paras is 11990754,Molecular_Weight is 378.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 378.12921747,Monoiso...
CHEMBL1093066
null
216,943
[O][C][C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=N][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1]
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccncc1
0
OLJFMUPYPYNPMT-UHFFFAOYSA-N
null
null
CHEMBL2177338
null
366,363
[S][Branch2][Branch1][=Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][C][C][C][C]
S(CCC(NC(=O)C(NC(=O)C)C)C(=O)NC(C(O)CC(C(=O)NCCCC)C)CC(C)C)C
0
IUSGWDAMBBJURY-UHFFFAOYSA-N
null
null
null
CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(C)NC(C)=O
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][O][C][C][O][C][Ring1][=Branch1]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCOC1
0
NGSPCALCYZCXEJ-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3COCCO3)c2)CC1
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
S(=O)(=O)(C)c1ccc(cc1)-c1ccccc1C1C[NH2+]CC1C(=O)N1CCOCC1c1ccccc1
0
BNJLRVQSIIJBQY-UHFFFAOYSA-O
null
null
null
CS(=O)(=O)c1ccc(-c2ccccc2C2C[NH2+]CC2C(=O)N2CCOCC2c2ccccc2)cc1
null
[O][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][C][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1]
O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC12CCCc1c2cccc1
0
FZLFVGHMYNWCLJ-UHFFFAOYSA-O
null
null
null
O=C(C1C[NH2+]CC12CCCc1ccccc12)N1CCC(c2ccccc2)CC1
null
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][S][C][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][...
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1ccncc1)c1cc(F)ccc1
0
JBBICBSNEXRPNM-UHFFFAOYSA-O
null
null
null
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2ccncc2)S(=O)(=O)N3c2cccc(F)c2)c1
null
[F][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][S][N][=C][Branch1][C][N][C][N][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C]
Fc1cc(cnc1)-c1cc(ccc1)C1(N=C(N)C2N1CCCC2)C
0
LXQPUHUACOXCSI-UHFFFAOYSA-N
null
null
null
CC1(c2cccc(-c3cncc(F)c3)c2)N=C(N)C2CCCCN21
null
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][C][C][Ring1][Branch1][N][=C][Branch1][Branch1][S][C][Ring1][Branch1][N][C][=C][Ring1][=C]
Clc1ccc(nc1)C(=O)Nc1cc2c(CCC23N=C(SC3)N)cc1
0
BXBCTBZVFUCZMK-UHFFFAOYSA-N
null
null
CHEMBL2403764
null
389,358
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Ring2][=N][C][Branch1][Ring2][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)CCc1ccccc1)N
0
XPURNBKUEOGBLN-UHFFFAOYSA-N
null
null
null
CN1C(=O)CC(C)(C2CC2c2cccc(CCc3ccccc3)c2)N=C1N
null
[S][C][=Branch1][O][=C][C][=C][Ring1][Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][Branch2]
s1c(ccc1C(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
0
VAKVQVZZOBILEV-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccc(C(C)C)s2)CCCCC1
null
[O][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch...
OC(C(NC(=O)C1CC(CCC1)C(NC(=O)C)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C
0
JKZUWZCUDKMAKA-UHFFFAOYSA-O
null
null
null
CC(=O)NC(C)(C)C1CCCC(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1
null
[Br][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][P][NH2+1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][C][O]
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(Cl)cc(Cl)c2)C1O
0
DPPDCMCLHYHXQI-UHFFFAOYSA-O
null
null
null
O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2cc(Cl)cc(Cl)c2)C1
null
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2]
O(C)c1cc(ccc1)-c1cc(ccc1)CCC=1N=C(N)N(C)C(=O)C=1
0
VPYGLYRRXAUOPL-UHFFFAOYSA-N
11,652,923
cid is 11652923,compound_name is 2-Amino-6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-3-methylpyrimidin-4-one,cid_paras is 11652923,Molecular_Weight is 335.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 335.16337692,Monoisotopic_Mass is 335.16337692,To...
CHEMBL235754
null
150,058
[Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch...
Clc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C
0
PLXGPPVMTPLQQX-QVKLTZRHSA-N
null
null
CHEMBL1099025
null
220,235
[Br][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1][O]
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2nccc(c2)C(C)C)C1O
0
HWUXURZHDGRFJV-UHFFFAOYSA-O
null
null
null
CC(C)c1ccnc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1
null
[S][C][=C][Branch2][Ring2][#C][C][=C][Ring1][Branch1][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][Branch2][C][#C]
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C#C
0
MLGCDGANBFYDKA-UHFFFAOYSA-O
null
null
null
C#Cc1csc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][O][N][=C][Branch1][Ring2][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1onc(c1)C(C)(C)C
0
PQUNMNGRCLHJOJ-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)no2)CCCCC1
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][P][N][Branch2][Branch1][Branch1][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1...
S(=O)(=O)(N(c1cc(ncc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
0
MVUNQJACBOAQKE-UHFFFAOYSA-O
null
null
null
CS(=O)(=O)N(c1ccccc1)c1ccnc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1
null
[O][=C][Branch2][Ring2][P][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Bra...
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1c2c(ccc1)cccc2
0
VGVWFSMQDLHFAR-MOBIUZRASA-N
null
null
CHEMBL1086716
null
220,219
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC[NH2+]CC1)c1cc(ccc1)C(C)(C)C
0
PVEXNAJZUOXCQE-UHFFFAOYSA-P
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CC[NH2+]CC1
null
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1]
Clc1ccccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
0
CPTSXKPUIKUWDU-UHFFFAOYSA-N
null
null
CHEMBL2177324
null
366,349
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][O][C][=Branch1][Branch1][=C][N][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1oc(cn1)C(C)(C)C
0
KDSLZYKVISFOTP-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ncc(C(C)(C)C)o2)CC1
null
[O][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][\C][=C][\C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C]...
O1CC(NC(=O)c2cc(cc(c2)C(=O)N[C@@H](C\C=C\C1)c1ccccc1)C)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
0
BEGCWPHKTGGGNN-PKOQXMOUSA-O
null
null
null
Cc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)COCC=CCC(c1ccccc1)NC2=O
null
[O][=C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][C][N][C][Ring2][Ring1][Branch1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N]
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)C)=N
0
WDGLTZMAIOYGIK-UHFFFAOYSA-N
null
null
CHEMBL568968
null
202,907
[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1]
FC(F)(F)Oc1ccc(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
0
BTRULLDBMGKWLY-UHFFFAOYSA-N
null
null
CHEMBL2177327
null
366,352
[N][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][N][C][N][C][=Branch1][=C][=C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
n1c(cccc1N)Cn1c(ccc1-c1ccccc1)-c1ccccc1
0
YHVWXXWLRGWNEE-UHFFFAOYSA-N
11,573,395
cid is 11573395,compound_name is 6-((2,5-diphenyl-1H-pyrrol-1-yl)methyl)pyridin-2-amine,cid_paras is 11573395,Molecular_Weight is 325.4,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 325.157897619,Monoisotopic_Mass is 325.157897619,Topological_Pola...
CHEMBL1092879
null
217,903
[O][=C][Branch1][=N][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
O=C(N(C)C1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C
0
GIIJYEDQRPSYMU-UHFFFAOYSA-N
null
null
CHEMBL1821810
null
333,148
[O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2][C][C][C][Ring1][Ring2]
O1c2ncccc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2
0
KXWWMQRXUZFAKE-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncccc21
null
[NH1+1][C@@][Branch1][#C][C][N][Branch1][#Branch1][C][C][C][N][=Ring1][=Branch1][C][=Ring1][=Branch2][N][Branch2][Ring1][Ring2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[NH+]=1[C@@](C=2N(CCCN=2)C=1N)(c1cc(ccc1)Cc1ccccc1)c1ccccc1
0
ZIPALACJMVBMLD-RUZDIDTESA-O
null
null
null
NC1=[NH+]C(c2ccccc2)(c2cccc(Cc3ccccc3)c2)C2=NCCCN21
null
[O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C]
O=C1N(CCC1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C
0
NUXXROATVMQIKI-UHFFFAOYSA-O
null
null
null
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][C][Branch1][=Branch1][N][C][Ring1][P][=O][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1ccccc1)C
0
TWVSSHHGCDLMHU-UHFFFAOYSA-O
null
null
null
CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COCCCCCNC2=O)S(C)(=O)=O
null
[O][=C][Branch1][C][O-1][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
O=C([O-])C(NC1=NC(Cc2c1ccc(c2)C)(C)C)Cc1ccccc1
0
UAEIHBHKPCSSIM-UHFFFAOYSA-M
null
null
null
Cc1ccc2c(c1)CC(C)(C)N=C2NC(Cc1ccccc1)C(=O)[O-]
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][Ring2][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C]...
S(=O)(=O)(Nc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)Cc1ccccc1
0
AAEYBQRVLJBANX-UHFFFAOYSA-O
null
null
null
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1
null
[O][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][N][=C][Branch1][Branch1][NH1][C][=Ring1][Branch1][N]
O(C)c1ccc([N+](=O)[O-])cc1CC(c1ccc(OC)cc1)c1nc([nH]c1)N
0
SUQKMDURKUPPHL-UHFFFAOYSA-N
null
null
CHEMBL494015
null
179,188
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][N][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][=C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][B...
S(=O)(=O)(N(C)c1cc(cc(c1)CNC(=O)C([NH3+])(Cc1ccccc1)C)C(=O)NC(C)c1ccc(F)cc1)C
0
HTZKPKLJYLELSH-UHFFFAOYSA-O
null
null
null
CC(NC(=O)c1cc(CNC(=O)C(C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
null
[F][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][=C][C][C][Ring1][=Branch1][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][Branch1][C][C][C][C][=C][Ring1][P]
Fc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1
0
GVUGSHHDPCGBJP-UHFFFAOYSA-N
null
null
CHEMBL2349464
null
382,563
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][Branch2][C][Branch2][Ring1][=C][C][C][Branch2][Ring1][Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch1][NH1][C][=C][Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][N][Ring2][Ring1][#Branch1][C][C][=C][C][Branch1][C][F][=C]...
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc3c([nH]cc3)cc2)C)CN1C)c1cc(F)ccc1
0
DIZVQZJZOKIMBX-UHFFFAOYSA-O
null
null
null
CC1CC2(CC[NH+]1Cc1ccc3[nH]ccc3c1)CN(C)S(=O)(=O)N2c1cccc(F)c1
null
[S][C][=C][C][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][P][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C]
s1cccc1-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
0
IHSDXBAZGXWOBJ-UHFFFAOYSA-N
null
null
null
CN1C(=O)CC(C)(C2CC2c2cccc(-c3cccs3)c2)N=C1N
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C#N
0
NQOYMRYZCDDPDD-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C#N)c2)CCCCC1
null
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][O][C][C][=C][C][Branch1][=N][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Ring1][#C][C][Branch1][C][O][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C...
S1(=O)(=O)CC(Cc2cc(Cc3cc(ccc3)C)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
0
JNGIVUBSKHWMOF-UHFFFAOYSA-O
null
null
null
Cc1cccc(Cc2cc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)C)c4)C3O)ccc2O)c1
null
[O][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][#Branch1][Branch1][C][C][C]
O1c2c(cc(cc2)-c2ccncc2)C2(N=C(N)N(C)C2=O)CC1(C)C
0
XFVFKAMOKMDRPU-UHFFFAOYSA-N
null
null
CHEMBL2349503
null
382,602
[O][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C]
OC(C(NC(=O)c1cc(Nc2ccccc2)ccc1)Cc1ccccc1)C[NH2+]C(C(=O)NC1CCCCC1)C
0
IQTBSLHTGJXWLW-UHFFFAOYSA-O
null
null
null
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(Nc2ccccc2)c1)C(=O)NC1CCCCC1
null
[Cl][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][O][O][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C]
Clc1cc(ccc1)-c1cc(ccc1)C1(OCCC(=N1)N)C
0
DAWFJSNCVYTRMO-UHFFFAOYSA-N
null
null
CHEMBL2380444
null
384,791
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][=Branch2][C][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Branch2][C][C][=C][C][Branch1][C][F][=C][...
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2ccc(NC(=O)C)cc2)C)CN1C)c1cc(F)ccc1
0
LLNXXQVRQUGWJV-UHFFFAOYSA-O
null
null
null
CC(=O)Nc1ccc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)cc1
null
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][S][N][Branch1][C][C][C][=C][C][=Branch2][Branch1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][Br...
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
0
OLLGJYHYFZZUCB-UHFFFAOYSA-N
null
null
null
COC(COc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
null
[O][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
O(C)c1ccccc1C[NH2+]CC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1
0
IIZAIOFZSHQZDG-UHFFFAOYSA-O
null
null
null
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2ccccc2OC)c2cccnc21
null
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][N][=N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
O=C1N(C)C(=NC(=C1)CCc1cc(ccc1)-c1ccccc1)N
0
OJPMWSXHQIEAMR-UHFFFAOYSA-N
11,623,676
cid is 11623676,compound_name is 2-amino-6-(2-(biphenyl-3-yl)ethyl)-3-methylpyrimidin-4(3H)-one,cid_paras is 11623676,Molecular_Weight is 305.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 305.152812238,Monoisotopic_Mass is 305.152812238,Topologi...
CHEMBL393501
null
150,055
[Br][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][Branch2]
Brc1ccc(cc1C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
0
PTURBKWZTAUMDP-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccc(Br)c(C(C)(C)C)c2)CCCCC1
null
[O][=C][Branch2][Ring2][P][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1ccccc1
0
OGTQHYNUUOXINS-IKPAXAHWSA-N
null
null
CHEMBL1087609
null
220,198
[O][C][C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=N][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccccc1C
0
OLAQBZBKMOPUOH-UHFFFAOYSA-N
null
null
CHEMBL2177321
null
366,346
[O][=C][N][Branch2][Ring2][Branch2][C][C][=Branch2][Ring2][C][=N][C][Ring1][=Branch1][Branch1][C][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][S][N][C]
O=C1N(CC(=NC1(C)c1cc(NC(=O)c2ncc(nc2)C)ccc1)N)C
0
KCOOVJJAMOPFEY-UHFFFAOYSA-N
null
null
CHEMBL1923296
null
339,930
[O][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][S][NH1+1][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
O(C)c1ccc(cc1)Cc1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccccc1
0
ORUROHUFAQTTIX-AREMUKBSSA-O
null
null
null
COc1ccc(Cc2cccc(C3(c4ccccc4)[NH+]=C(N)N4CCCN=C43)c2)cc1
null
[O][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][=Branch2][Branch1][C][C][C]
O1c2c(cc(cc2)-c2ccc(OC)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C
0
BMASJJOJXPLURJ-UHFFFAOYSA-N
null
null
CHEMBL2349616
null
382,673
[Cl][C][=C][C][C][C][Branch2][Ring2][#C][N][=C][Branch2][Ring1][P][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][=Ring1][#Branch1][C][=C][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][Branch1][C][C][C]
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)cccc4)c2cc1)(C)C
0
PAZUNXAAGDUPAQ-UHFFFAOYSA-N
null
null
null
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc3ccccc3c(=O)[nH]2)=N1
null
[O][C][C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
O1CC(N=C1N)(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1
0
PKJHAIURSFBSII-UHFFFAOYSA-N
null
null
CHEMBL2177312
null
366,336
[O][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][P][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C]
O(C)c1ccccc1-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
0
XGLCKKWQVMMTIG-UHFFFAOYSA-N
null
null
null
COc1ccccc1-c1cccc(C2CC2C2(C)CC(=O)N(C)C(N)=N2)c1
null
[S][C][=C][Branch1][Branch1][C][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][P][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C]
s1cc(cc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
0
YFPVDEOVIKRDSD-UHFFFAOYSA-N
null
null
null
CN1C(=O)CC(C)(C2CC2c2cccc(-c3ccsc3)c2)N=C1N
null
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][=C][C][=C][Ring1][O]
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(-n2nccn2)ccc1
0
OWCGQYLBTBEMDE-UHFFFAOYSA-O
null
null
null
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3nccn3)c2)CCCCC1
null