smiles
stringlengths 2
836
| selfies
stringlengths 4
2.93k
| target
int64 0
1
|
|---|---|---|
COc1ccc2c(c1)cc(CNc1ccc(OC)c(OC)c1)c(=O)n2CC(=O)Nc1ccccc1C | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | 0 |
COc1ccccc1/C=C/C(=O)NCc1ccccn1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | 0 |
CCN(C(=O)CSc1nnc(-c2cccs2)o1)C1CCS(=O)(=O)C1 | [C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | 0 |
CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2C(C)C)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | 0 |
COc1cccc(C2(O)CCN(Cc3ccncc3)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Ring2] | 0 |
COc1ccc(C(=O)Cn2c(NCCCO)nc3ccccc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][Branch1][=Branch1][N][C][C][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][O][C] | 0 |
CCOc1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][O] | 1 |
Cc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)oc2ccccc12 | [C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S][O][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1] | 1 |
Clc1ccc(C2C3=C(N=C4N=CNN42)c2ccccc2CC3)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][N][C][C][=C][Branch1][O][N][=C][N][=C][N][N][Ring1][Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | 0 |
CCCN(C(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccc(OCC)cc1 | [C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2] | 1 |
CS(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)cc2)C1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S] | 0 |
CC/C=C/CCCCCCCCCCOC(C)=O | [C][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O] | 0 |
O=C1NC(=O)[C@@H]2C3c4ccccc4C=CN3[C@H](C(=O)c3cccs3)[C@H]12 | [O][=C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][#Branch2][C@H1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | 0 |
CCCCc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | 1 |
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)CCOc2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | 0 |
O=C(Cc1ccc(Br)cc1)NCCc1ccc(F)cc1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 0 |
CC1(C)CCC[C@]2(C)C3CC(=O)O[C@@]3(C)CC[C@H]12 | [C][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C@@][Ring1][=Branch1][Branch1][C][C][C][C][C@H1][Ring1][P][Ring1][N] | 0 |
COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc2ccccc2o1 | [C][O][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | 0 |
CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)C2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][=Branch2][Ring2][#Branch1][=C][\C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N][C][=Ring2][Ring1][C][C][C][Ring2][Ring1][N][=O][C][=C][Ring2][Ring2][Ring1] | 0 |
Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2cccc3ccccc23)n[nH]1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][/C][=N][/N][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][NH1][Ring1][#C] | 1 |
O=C(NCc1ccc2c(c1)OCO2)C1CCCN1S(=O)(=O)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 0 |
Cc1cc(C)c(NC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][N][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Ring1][O][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | 0 |
CCc1cccc(NC(=S)N/N=C/c2cn(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1 | [C][C][C][=C][C][=C][C][Branch2][Ring2][N][N][C][=Branch1][C][=S][N][/N][=C][/C][=C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Ring1][#C][=C][Ring2][Ring1][S] | 0 |
COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2C)C(=O)c2ccccc2S3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][Ring1][O][C] | 1 |
CCC(C)[C@H]1CNC(=O)C(=O)N1CCCc1cc(OC)c(OC)c(OC)c1 | [C][C][C][Branch1][C][C][C@H1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N] | 0 |
COc1ccc(Cc2c(-c3ccco3)nc3c(C)cc(Br)cn23)c(C)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][C][Branch1][C][C][=C][C][Branch1][C][Br][=C][N][Ring1][S][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | 1 |
COc1ccc(C(=O)NCC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C] | 0 |
NC1=NC2(CCCCC2)N2C(=N1)Nc1ccccc12 | [N][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][Ring2][=N][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 0 |
Cc1ccc(S(=O)(=O)n2c(CN3CCCC(C)C3)nc3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=N][C][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C][=C][Ring2][Ring1][#Branch2] | 0 |
O=C(CSc1nnc(Nc2ccccc2)s1)NCC1CCCO1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][N][C][C][C][C][C][O][Ring1][Branch1] | 0 |
O=C(Nc1cccc(F)c1)/C(=C/c1ccco1)NC(=O)c1ccco1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | 0 |
COC[C@H](C)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1 | [C][O][C][C@H1][Branch1][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2cc(Cl)ccc2s1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | 0 |
COc1ccccc1C(=O)Nc1cccc(N2CCC(NCc3cnn(-c4ccccc4)n3)CC2)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][S][N][C][C][C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | 0 |
CC12CS(=O)(=O)CC1SC(=S)N2c1ccccn1 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#Branch1][S][C][=Branch1][C][=S][N][Ring1][O][C][=C][C][=C][C][=N][Ring1][=Branch1] | 0 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | 0 |
Cc1cc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)no1 | [C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=N][O][Ring2][Ring1][=Branch1] | 0 |
CCCCc1oc2c(c(=O)c1C)C(=O)CC(c1ccccc1)C2 | [C][C][C][C][C][O][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | 0 |
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][C][Ring1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 0 |
Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)n1C | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][Branch1][C][C][N][Ring2][Ring1][=C][C] | 1 |
C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccncc1 | [C][=C][C][N][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][=N][N][=C][Ring2][Ring1][Ring2][C][=C][C][=N][C][=C][Ring1][=Branch1] | 0 |
COc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1 | [C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][Branch1][C][F][=C][Ring2][Ring1][#C] | 0 |
COC(CN1C(=O)C(O)=C(C(C)=O)C1c1ccccn1)OC | [C][O][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C] | 0 |