smiles
stringlengths 2
342
| selfies
stringlengths 6
1.27k
| target
int64 0
1
|
---|---|---|
O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][C][Branch1][P][N][C][=Branch1][C][=S][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 0 |
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C | [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C] | 0 |
OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl | [O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 0 |
CCCCCC(=O)CC | [C][C][C][C][C][C][=Branch1][C][=O][C][C] | 0 |
CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][C][Branch1][C][C][C][=C][Ring2][Ring1][=N] | 0 |
c1ccc(COCc2ccccc2)cc1 | [C][=C][C][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | 0 |
CCCCCCCCC/C=C/CC1CC(=O)OC1=O | [C][C][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O] | 0 |
CC(C)Cc1ccccc1 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC | [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][/C][=Branch1][Ring1][=N][/O][C][C][C@@H1][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C][C] | 0 |
c1ccc2nc(N3CCNCC3)ccc2c1 | [C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][Ring1][N][=C][Ring1][S] | 0 |
CC(CO)c1ccccc1 | [C][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CC1(C)C(=O)C(C)(C)C1=O | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O] | 0 |
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | 0 |
Cc1ccc(S(=O)(=O)[O-])c(C)c1 | [C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][O] | 0 |
CCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | [C][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | 0 |
CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 | [C][C][Branch1][C][C][C][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1] | 0 |
CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl | [C][N][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][P][Cl] | 0 |
C[Si](C)(C)Cl | [C][Si][Branch1][C][C][Branch1][C][C][Cl] | 0 |
COc1ccc(OC)c(OC)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | 0 |
c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1 | [C][=C][C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][=N][O][C][C][C][O][Ring1][Ring1] | 0 |
CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O | [C][N][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 0 |
CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 | [C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1] | 0 |
Nc1ccc(Nc2ccccc2)cc1 | [N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | 0 |
CCC(C)(C)C1CCC(=O)CC1 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1] | 0 |
CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O | [C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O] | 0 |
COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O | [C][O][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Ring2][N][=C][=O][C][Branch1][Ring1][O][C][=C][Ring1][O][=C][C][=C][Ring1][P][N][=C][=O] | 0 |
N#CCCC#N | [N][#C][C][C][C][#N] | 0 |
Cc1ccc(Cl)cc1N | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N] | 0 |
O=C1CCCc2ccccc21 | [O][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 0 |
O=[N+]([O-])c1ccc2ncccc2c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 0 |
NNC(=O)OCc1ccccc1 | [N][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCCCCOC(C)=O | [C][C][C][C][C][O][C][Branch1][C][C][=O] | 0 |
CCOC(=O)CCl | [C][C][O][C][=Branch1][C][=O][C][Cl] | 0 |
CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | [C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#C][I] | 0 |
OCCN1CCOCC1 | [O][C][C][N][C][C][O][C][C][Ring1][=Branch1] | 0 |
CC(CC=O)CC(C)(C)C | [C][C][Branch1][Ring2][C][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] | 0 |
C/C=C\c1ccc(OCC)c(O)c1 | [C][/C][=C][\C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][C][O][=C][Ring1][#Branch2] | 0 |
COc1ccc(OC)c(NC(=O)CC(C)=O)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=O][=C][Ring1][#C] | 0 |
O=C1c2ccccc2-c2ccccc21 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C | [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C] | 0 |
CC(=O)NS(=O)(=O)c1ccc(N)cc1 | [C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 0 |
O=C(O)CC(O)(CC(=O)O)C(=O)O | [O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 0 |
O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
ClCCOP(OCCCl)OCCCl | [Cl][C][C][O][P][Branch1][Branch1][O][C][C][Cl][O][C][C][Cl] | 0 |
CCC1(CC)C(=O)C=CNC1=O | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][N][C][Ring1][=Branch2][=O] | 0 |
COC(=O)c1ccc(CBr)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][Br][C][=C][Ring1][Branch2] | 0 |
CCO[Si](CC)(OCC)OCC | [C][C][O][Si][Branch1][Ring1][C][C][Branch1][Ring2][O][C][C][O][C][C] | 0 |
COc1cc(C[C@@H](C)N)c(OC)cc1Br | [C][O][C][=C][C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Br] | 0 |
CCCO[Si](OCCC)(OCCC)OCCC | [C][C][C][O][Si][Branch1][Branch1][O][C][C][C][Branch1][Branch1][O][C][C][C][O][C][C][C] | 0 |
Cc1cccc(C)c1NC1=NCCCS1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=N][C][C][C][S][Ring1][=Branch1] | 0 |
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | [N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1] | 0 |
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O] | 0 |
COc1cc(C)cc(O)c1 | [C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2] | 0 |
CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][C] | 0 |
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | [O][C][C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][C][O] | 0 |
CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C | [C][C][O][C][=Branch1][C][=O][C][=C][N][N][=C][Branch1][=C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C][C][=C][Ring1][=C][N][=C][Ring2][Ring1][C][C] | 0 |
CC(C)(C#N)/N=N/C(C)(C)C#N | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][/N][=N][/C][Branch1][C][C][Branch1][C][C][C][#N] | 0 |
CCCCOC(CC)OC(C)COC(O)CC | [C][C][C][C][O][C][Branch1][Ring1][C][C][O][C][Branch1][C][C][C][O][C][Branch1][C][O][C][C] | 0 |
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] | [O][=N+1][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1] | 0 |
CC(C)(C)CC(C)(C)c1ccccc1O | [C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 0 |
C=COCCOCCOCCOC=C | [C][=C][O][C][C][O][C][C][O][C][C][O][C][=C] | 0 |
Cc1sccc1Br | [C][C][S][C][=C][C][=Ring1][Branch1][Br] | 0 |
CCC(C)OC(=O)N1CCCCC1CCO | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O] | 0 |
Cc1c(-c2cccnc2)c2ccccc2n1CCCCC(=O)O | [C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][C][C][C][C][=Branch1][C][=O][O] | 0 |