smiles
stringlengths
2
322
selfies
stringlengths
6
952
target
class label
2 classes
CC(CCO)CCc1ccccc1
[C][C][Branch1][Ring2][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
Fc1cc(Br)ccc1CBr
[F][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][Br]
00
COc1ccc(/C(C)=C/C(=O)O)c(OC)c1
[C][O][C][=C][C][=C][Branch1][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][=C][Ring1][=C]
00
CCOC(=O)C(O)c1ccccc1
[C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C
[C][C][Branch2][Ring1][=Branch1][C][C][Branch1][Ring1][C][#N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C]
00
Nc1ccc([N+](=O)[O-])c(N)c1
[N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][N][=C][Ring1][#Branch2]
00
O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Branch1][N][C][C][O][C][Branch1][Branch1][O][C][C][O][=C][Ring1][=C]
00
N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
[N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
00
Oc1ccc(Cl)cc1
[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
00
Cc1ccc(N)cc1
[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
00
CCC(=O)OCCc1ccccc1
[C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
00
Cc1c(Cl)cccc1[N+](=O)[O-]
[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]
00
Nc1cc([N+](=O)[O-])ccc1C(=O)O
[N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O]
00
CCC(C(=O)NC(N)=O)c1ccccc1
[C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F
[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F]
00
O=C(/C=C/c1ccccc1)NCCO
[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O]
00
O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O
[O][=P][Branch1][C][O-1][Branch1][C][O][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][P][=Branch1][C][=O][Branch1][C][O-1][O]
00
CCc1ccccc1N
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
00
CCCOC(=O)c1cc(O)c(O)c(O)c1
[C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
00
FC(F)(F)c1ccccc1
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
O=C(O)c1cc(O)c(O)c(O)c1
[O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
00
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
[C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][=C][Ring1][P]
00
CC(=O)CCc1ccc(O)cc1
[C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
O=C(O)c1ccccc1O.OCCN(CCO)CCO
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O].[O][C][C][N][Branch1][Ring2][C][C][O][C][C][O]
00
Cc1cc(Cl)ccc1O
[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O]
00
CC(C)COC(=O)c1ccc(N)cc1
[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
00
Cc1cc(S(=O)(=O)O)c(N)cc1Cl
[C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][C][N][C][=C][Ring1][O][Cl]
00
Cc1ccc(N)c(S(=O)(=O)O)c1
[C][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O]
00
CC(C)(C)c1ccccc1O
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
00
Cc1ccc(C(C)(C)C)c(O)c1
[C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][O]
00
Cc1cc(N)c(S(=O)(=O)O)cc1Cl
[C][C][=C][C][Branch1][C][N][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][Cl]
00
CCCCOc1ccc(CC(=O)NO)cc1
[C][C][C][C][O][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=C][Ring1][O]
00
Clc1ccccc1Cl
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
00
Clc1ccc(Cl)cc1
[Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
00
Oc1ccc(Cl)cc1Cl
[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
00
CCN(CC)C(=O)c1cccc(C)c1
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
00
Brc1ccc(Br)c(Br)c1
[Br][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][Branch2]
00
CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1
[C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]
00
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]
00
CCCCCCCCCCCCc1ccccc1O
[C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
00
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][Cl][=C][Ring1][=N][Cl]
00
CCCC(C)c1ccccc1O
[C][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
00
CC(C)CCOCc1ccccc1
[C][C][Branch1][C][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O]
11
Cc1ccccc1C#N
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N]
00
Cc1c(N)cccc1C(F)(F)F
[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F]
00
CC(=O)c1c(C)cc(C(C)(C)C)cc1C
[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][C]
00
N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1
[N][#C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][Branch1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1]
00
CCN(CC#N)c1cccc(C)c1
[C][C][N][Branch1][Ring2][C][C][#N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
00
CCc1ccc(C)cc1
[C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
00
O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
00
C=Cc1cccc(C)c1
[C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
00
Cc1ccc(C)c(C)c1
[C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2]
00
CC(=O)OC(C)(C)Cc1ccccc1
[C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1
[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
00
C=CCc1ccccc1O
[C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
00
N#Cc1cc(Br)c(O)c(Br)c1
[N][#C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]
11
N#Cc1cc(I)c(O)c(I)c1
[N][#C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2]
11
C=C(C)C(=O)OCCOc1ccccc1
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
COc1ccc(COC(C)=O)cc1
[C][O][C][=C][C][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][=C][Ring1][O]
00
CC(C)(O)C(=O)c1ccc(OCCO)cc1
[C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2]
00
CC(C)(O)CCc1ccccc1
[C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CCCCc1ccc(N)cc1
[C][C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
00
CCCCCCCCCc1ccc(O)cc1
[C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
CN(C)Cc1ccccc1
[C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
Cc1c(N=C=O)cccc1N=C=O
[C][C][=C][Branch1][Ring2][N][=C][=O][C][=C][C][=C][Ring1][=Branch2][N][=C][=O]
00
O=NN([O-])c1ccccc1
[O][=N][N][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CC(CO)c1ccccc1
[C][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
O=S(=O)(O)c1ccc(O)cc1
[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
NC(=O)NS(=O)(=O)c1ccc(N)cc1
[N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
00
CCN(CC)CCNC(=O)COc1ccc(Cl)cc1
[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
00
CC(C)CCCCCCc1ccc(O)cc1
[C][C][Branch1][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
COc1ccc(CO)cc1
[C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2]
00
CN(C)Cc1ccccc1O
[C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
00
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I
[C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=C][Branch1][C][I][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][=Branch1][I]
00
Clc1cc(Cl)cc(Cl)c1
[Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]
00
Clc1cccc(Cl)c1Cl
[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
00
O=C(CCl)c1ccc(Cl)cc1Cl
[O][=C][Branch1][Ring1][C][Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
11
CCCc1ccc(O)cc1
[C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
CCCCCCOc1ccc(N)cc1
[C][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
00
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
[C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring1][N][Cl]
11
Clc1cc(Cl)c(Cl)c(Cl)c1
[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2]
00
CC(C=O)Cc1ccc(C(C)(C)C)cc1
[C][C][Branch1][Ring1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2]
00
NCC(CC(=O)O)c1ccc(Cl)cc1
[N][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
00
CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
[C][C][C][C][N][Branch1][Ring1][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1]
00
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
[C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I]
00
Nc1ccc(S(N)(=O)=O)cc1
[N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]
00
CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
[C][C][C][Branch2][Ring1][Ring2][C][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][C][N][=C][Ring1][=Branch2][I][C][=Branch1][C][=O][O]
00
C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
[C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][=C][Ring2][Ring1][Branch2][I]
00
O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
00
CC(C)Oc1ccccc1O
[C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
00
COC(OC)C(C)c1ccccc1
[C][O][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
COc1cc(C)ccc1O
[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O]
00
NC(=O)c1ccccc1[N+](=O)[O-]
[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
00
NC(=O)c1cccc([N+](=O)[O-])c1
[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
00
O=C(O)c1cccc([N+](=O)[O-])c1
[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
00
O=C(O)c1ccccc1[N+](=O)[O-]
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
00
Nc1cccc(S(=O)(=O)O)c1
[N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2]
00
CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Ring1]
00