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selfies
string
smiles
string
id
string
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][Ring1][#Branch1][C]
CC(C)c1cccc(c1)c2cccc3c2NC(=O)N(C3)C
ZINC001241740817_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][Branch1][C][F][F]
CC(C)c1cccc(c1)c2cccnc2OC(F)F
ZINC001241740844_1
[C][C][=C][Branch1][N][C][=C][C][N][Ring1][=Branch1][C][=C][N][=Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C]
Cc1c(ccc2n1ccn2)c3cccc(c3)C(C)C
ZINC001241740852_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][C][=C][NH1][C][=Ring1][Branch1][N][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C]
CC(C)c1cccc(c1)c2cc3cc[nH]c3nc2C(=O)OC
ZINC001241740861_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C]
CC(C)c1cccc(c1)c2ccc3c(c2)CNC(=O)C3(C)C
ZINC001241740910_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][=Ring1][#Branch1][C][C][C][C][Ring1][Ring1]
CC(C)c1cccc(c1)c2ccc(=O)n(c2)CC3CC3
ZINC001241740915_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][=Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1]
CC(C)c1cccc(c1)c2ccc(=O)n(c2)c3ccncc3
ZINC001241740923_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][C][=C][NH1][C][=Ring1][Branch1][C][=Branch1][Ring2][=C][Ring1][=Branch2][C][=Branch1][C][=O][N]
CC(C)c1cccc(c1)c2cc3cc[nH]c3c(c2)C(=O)N
ZINC001241740924_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][C][=Branch1][=Branch1][=C][C][=N][Ring1][=Branch1][O][C][N][=C][Ring1][N]
CC(C)c1cccc(c1)c2cc3c(c(ccn3)OC)nc2
ZINC001241740926_1
[C][C][=C][Branch1][#C][C][=N][C][=C][Ring1][=Branch1][NH1][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C]
Cc1c(cnc2c1[nH]c(n2)C)c3cccc(c3)C(C)C
ZINC001241740935_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][NH1][Ring1][=Branch1][C][NH3+1]
CC(C)c1cccc(c1)c2ccc3c(c2)c(c[nH]3)C[NH3+]
ZINC001241740936_1
[C][C][O][C][=C][C][=Branch1][#Branch1][=C][N][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C]
CCOc1cc(cnc1F)c2cccc(c2)C(C)C
ZINC001241741104_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Branch1][Branch1][C][=N][Ring1][=Branch2][F]
CC(C)c1cccc(c1)c2c3cc[nH]c3c(cn2)F
ZINC001241741105_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][N][Branch1][Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][C][C][Ring1][Ring1]
CC(C)c1cccc(c1)c2ccn(c(=O)c2)CC3CC3
ZINC001241741131_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][=Ring1][#Branch1][C][C][Branch1][C][F][Branch1][C][F][F]
CC(C)c1cccc(c1)c2ccc(=O)n(c2)CC(F)(F)F
ZINC001241741146_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][Ring1][#Branch1][=C][Ring1][O][C]
CC(C)c1cccc(c1)c2ccc3ccc(=O)n(c3c2)C
ZINC001241741162_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][Ring1]
CC(C)c1cccc(c1)c2cccn(c2=O)CC3CC3
ZINC001241741182_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1]
CC(C)c1cccc(c1)c2ccc(cc2)[C@H]3CCC(=O)N3
ZINC001241741187_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1]
CC(C)c1cccc(c1)c2ccc(cc2)[C@@H]3CCC(=O)N3
ZINC001241741188_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][Branch1][C]
CC(C)c1cccc(c1)c2cccc3c2n(cn3)C
ZINC001241741213_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1][/C][=C][/NH1+1][Branch1][C][C][C]
CC(C)c1cccc(c1)c2cnccc2/C=C/[NH+](C)C
ZINC001241741215_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][Branch1][O][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][F]
CC(C)c1cccc(c1)c2cc(c3nccn3c2)F
ZINC001241741222_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][=Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1]
CC(C)c1cccc(c1)c2ccc(=O)n(c2)c3ccccn3
ZINC001241741232_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][=Ring1][#Branch1][C][C][C][C][Ring1][Ring2]
CC(C)c1cccc(c1)c2ccc(=O)n(c2)C3CCC3
ZINC001241741234_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C]
CC(C)c1cccc(c1)c2cccc3c2CNC(=O)N3C
ZINC001241741242_1
[C][C][Branch1][C][C][C][N][C][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C]
CC(C)Cn1ccc(cc1=O)c2cccc(c2)C(C)C
ZINC001241741254_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][Branch1][C][C][C]
CC(C)c1cccc(c1)c2cccc3c2C(C(=O)NC3)(C)C
ZINC001241741259_1
[C][C][=C][Branch1][O][C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C]
Cc1c(cnc(n1)SC)c2cccc(c2)C(C)C
ZINC001241741261_1
[C][C][=N][C][=C][C][=Branch1][=Branch2][=C][N][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C]
Cc1nc2cc(cnc2o1)c3cccc(c3)C(C)C
ZINC001241741262_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=N][Ring1][=Branch1]
CC(C)c1cccc(c1)c2cccn(c2=O)c3ccccn3
ZINC001241741288_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][N][Branch1][Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
CC(C)c1cccc(c1)c2ccn(c(=O)c2)c3cccnc3
ZINC001241741289_1
[C][C][O][C][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C]
CCOCc1cc(cnc1)c2cccc(c2)C(C)C
ZINC001241741306_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][N][Branch1][Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][C][C][Ring1][Ring2]
CC(C)c1cccc(c1)c2ccn(c(=O)c2)C3CCC3
ZINC001241741314_1
[C][C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C]
Cc1cc(cc2c1OCC(=O)N2)c3cccc(c3)C(C)C
ZINC001241741323_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][=C][N][=C][Ring1][Branch1][N]
CC(C)c1cccc(c1)c2cccc(c2)Cn3ccnc3N
ZINC001241741325_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
CC(C)c1cccc(c1)c2cn(c(=O)cn2)c3ccccc3
ZINC001241741333_1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][#Branch1][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C][C]
CCOC(=O)c1cc(c(cn1)c2cccc(c2)C(C)C)C
ZINC001241741350_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][Branch1][N][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
CC(C)c1cccc(c1)c2cc(=O)n(nc2)c3ccccc3
ZINC001241741368_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][C][C][Ring1][=Branch1]
CC(C)c1cccc(c1)c2ccnc(c2)OC3CCOCC3
ZINC001241741369_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C]
CC(C)c1cccc(c1)c2cccc3c2CCN(C3=O)C
ZINC001241741376_1
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][Branch1][C][C][C]
CC(C)c1cccc(c1)c2cc(ccc2F)C(=O)N(C)C
ZINC001241741381_1
[C][C][=C][Branch1][S][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C]
Cc1c(ccc2c1NC(=O)CO2)c3cccc(c3)C(C)C
ZINC001241741386_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C]
CCCOc1ccc(cc1)c2ccc3c(c2)[C@H](C(=O)N3)C
ZINC001241741395_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C]
CCCOc1ccc(cc1)c2ccc3c(c2)[C@@H](C(=O)N3)C
ZINC001241741396_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch2][C][C][C][Ring1][Ring1]
CCCOc1ccc(cc1)c2c3cc[nH]c3nc(n2)C4CC4
ZINC001241741398_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][=N][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C]
CCCOc1ccc(cc1)c2c(cc3ccncc3n2)C
ZINC001241741401_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Ring1][Branch2]
CCCOc1ccc(cc1)c2ccc3c(c2)NC(=O)CC3
ZINC001241741406_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][O][C]
CCCOc1ccc(cc1)c2ccccc2C(OC)OC
ZINC001241741418_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][NH1][C][=N][Ring1][Branch2]
CCCOc1ccc(cc1)c2cc3c(cc2C)[nH]cn3
ZINC001241741428_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O]
CCCOc1ccc(cc1)c2ccccc2C(C)(C)O
ZINC001241741434_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1]
CCCOc1ccc(cc1)c2ccnc(n2)c3nccs3
ZINC001241741442_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][#Branch1][N][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C]
CCCOc1ccc(cc1)c2c(nccn2)C(C)C
ZINC001241741443_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][O][C]
CCCOc1ccc(cc1)c2cc(c(cc2OC)C)OC
ZINC001241741450_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][Ring2][=N][Ring1][=Branch1][C]
CCCOc1ccc(cc1)c2ccc3c(c2)[nH]c(n3)C
ZINC001241741466_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
CCCOc1ccc(cc1)c2ccc3cnncc3c2
ZINC001241741477_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C]
CCCOc1ccc(cc1)c2ccc3c(c2)ncn3C
ZINC001241741481_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]
CCCOc1ccc(cc1)c2ccnc(c2)N3CCCC3
ZINC001241741485_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][F][F]
CCCOc1ccc(cc1)c2cc(c(cc2OC)F)F
ZINC001241741488_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][N][Ring1][=Branch1][C][=C][Branch1][Ring2][NH1+1][=Ring1][Branch1][C]
CCCOc1ccc(cc1)c2cccc3n2cc([nH+]3)C
ZINC001241741493_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][NH1][Ring1][Branch1][N][=C][Ring1][=Branch2]
CCCOc1ccc(cc1)c2cc3c(cc[nH]3)nc2
ZINC001241741503_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][#Branch1][C][=C][C][=N][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1]
CCCOc1ccc(cc1)c2c(cccn2)C3CCOCC3
ZINC001241741510_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2]
CCCOc1ccc(cc1)c2ccc3c(c2)CCC(=O)N3
ZINC001241741518_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][=C][NH1][Ring1][Branch1][O][C]
CCCOc1ccc(cc1)c2cnc(c3c2cc[nH]3)OC
ZINC001241741519_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=N][Ring1][=Branch1][C][S][C]
CCCOc1ccc(cc1)c2cc(ccn2)CSC
ZINC001241741524_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][#Branch1][N][=C][C][=N][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][C]
CCCOc1ccc(cc1)c2c(nccn2)O[C@H](C)CC
ZINC001241741526_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][#Branch1][N][=C][C][=N][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][C]
CCCOc1ccc(cc1)c2c(nccn2)O[C@@H](C)CC
ZINC001241741527_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][=N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][Branch1][C][C][C][C]
CCCOc1ccc(cc1)c2nc(cc(n2)C(C)C)C
ZINC001241741553_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][=C][NH1][Ring1][#Branch1]
CCCOc1ccc(cc1)c2cnc3c(c2C)cc[nH]3
ZINC001241741554_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][Ring1][=Branch1]
CCCOc1ccc(cc1)c2cccc3c2cncn3
ZINC001241741560_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=N][Ring1][=Branch1][C][=C][N][Ring1][Branch2][C]
CCCOc1ccc(cc1)c2c3c(ccn2)ccn3C
ZINC001241741578_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][F]
CCCOc1ccc(cc1)c2cccc(c2OC)F
ZINC001241741590_1
[C][C][C][C][C][=C][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C]
CCCCc1cc(ncn1)c2ccc(cc2)OCCC
ZINC001241741591_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Ring1][=Branch1]
CCCOc1ccc(cc1)c2cccc3c2COCC3
ZINC001241741593_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][O][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][F][F]
CCCOc1ccc(cc1)c2cc(cc(c2OC)F)F
ZINC001241741602_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C]
CCCOc1ccc(cc1)c2ccc3c(c2)NC(=O)[C@@H]3C
ZINC001241741613_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C]
CCCOc1ccc(cc1)c2ccc3c(c2)NC(=O)[C@H]3C
ZINC001241741614_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][P][C][=Branch1][=N][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][O][C]
CCCOc1ccc(cc1)c2c(c(nc(n2)C3CC3)C)OC
ZINC001241741624_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][NH1][Ring1][Branch1]
CCCOc1ccc(cc1)c2cccc3c2nc[nH]3
ZINC001241741626_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=N][Ring1][=Branch1]
CCCOc1ccc(cc1)c2cccc3c2nccn3
ZINC001241741654_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C]
CCCOc1ccc(cc1)c2ccccc2CC(=O)OCC
ZINC001241741657_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1]
CCCOc1ccc(cc1)c2cccc(n2)C3CC3
ZINC001241741672_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1]
CCCOc1ccc(cc1)c2ccc(cc2)n3ccnc3
ZINC001241741692_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][N][=N][Ring1][=Branch1][S][C][Branch1][C][C][C]
CCCOc1ccc(cc1)c2ccc(nn2)SC(C)C
ZINC001241741696_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][C][Ring1][#Branch1]
CCCOc1ccc(cc1)c2ccc3c(c2)CCOC3
ZINC001241741697_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=N][Ring1][=Branch1][C]
CCCOc1ccc(cc1)c2cc(c3c(c2)[nH]cn3)C
ZINC001241741701_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch1][C][=C][C][=N][Ring1][=Branch1][=C][C][=Branch1][Ring2][=N][Ring1][#Branch2][C]
CCCOc1ccc(cc1)c2c3c(cccn3)cc(n2)C
ZINC001241741702_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1]
CCCOc1ccc(cc1)c2cccc(c2)C3OCCO3
ZINC001241741717_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][#Branch1][C][=C][C][=N][Ring1][=Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1]
CCCOc1ccc(cc1)c2c(cccn2)C[NH+]3CCCC3
ZINC001241741718_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][O][C][C][C][C][Ring1][Ring1]
CCCOc1ccc(cc1)c2cccc(n2)COCC3CC3
ZINC001241741733_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][S][Ring1][Branch1]
CCCOc1ccc(cc1)c2ccnc(n2)c3cncs3
ZINC001241741749_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=N][C][=N][Ring1][#Branch1][O][C]
CCCOc1ccc(cc1)c2ccc3c(c2)c(ncn3)OC
ZINC001241741757_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][#Branch1][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
CCCOc1ccc(cc1)c2c(cccn2)C(=O)OC(C)C
ZINC001241741772_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][F]
CCCOc1ccc(cc1)c2ccc(c(c2)C(=O)OC)F
ZINC001241741777_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][S][C]
CCCOc1ccc(cc1)c2cc(cnc2)SC
ZINC001241741780_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][C]
CCCOc1ccc(cc1)c2ccc(c(c2)F)NC(=O)C
ZINC001241741782_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][#C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=N][Ring1][#Branch1][C]
CCCOc1ccc(cc1)c2c(cc3c(n2)cccn3)C
ZINC001241741788_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][C][C][C][C][Ring1][Ring2]
CCCOc1ccc(cc1)c2cc(ncn2)C3CCC3
ZINC001241741801_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C]
CCCOc1ccc(cc1)c2cccc(c2)CNC(=O)CC
ZINC001241741803_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][N][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][F]
CCCOc1ccc(cc1)c2cc(ccc2NC(=O)C)F
ZINC001241741806_1
[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C]
CCCOc1ccc(cc1)c2cc(ccc2C)NC(=O)C
ZINC001241741810_1
End of preview.

Dataset Card for Zinc20

Dataset Summary

ZINC is a publicly available database that aggregates commercially available and annotated compounds. ZINC provides downloadable 2D and 3D versions as well as a website that enables rapid molecule lookup and analog search. ZINC has grown from fewer than 1 million compounds in 2005 to nearly 2 billion now. This dataset includes ~1B molecules in total. We have filtered out any compounds that were not avaible to be converted from smiles to seflies representations.

Supported Tasks and Leaderboards

[More Information Needed]

Languages

[More Information Needed]

Dataset Structure

Data Instances

[More Information Needed]

Data Fields

[More Information Needed]

Data Splits

The dataset is split into an 80/10/10 train/valid/test random split across files (which roughly corresponds to the same percentages)

Source Data

Initial Data Collection and Normalization

Initial data was released at https://zinc20.docking.org/. We have downloaded and added a selfies field and filtered out all molecules that did not contain molecules that could be converted to selfies representations.

Citation Information

@article{Irwin2020, doi = {10.1021/acs.jcim.0c00675}, url = {https://doi.org/10.1021/acs.jcim.0c00675}, year = {2020}, month = oct, publisher = {American Chemical Society ({ACS})}, volume = {60}, number = {12}, pages = {6065--6073}, author = {John J. Irwin and Khanh G. Tang and Jennifer Young and Chinzorig Dandarchuluun and Benjamin R. Wong and Munkhzul Khurelbaatar and Yurii S. Moroz and John Mayfield and Roger A. Sayle}, title = {{ZINC}20{\textemdash}A Free Ultralarge-Scale Chemical Database for Ligand Discovery}, journal = {Journal of Chemical Information and Modeling} }

Contributions

This dataset was curated and added by @zanussbaum.

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