smiles
stringlengths
2
322
selfies
stringlengths
6
952
target
class label
2 classes
Cc1ccc(C)c(S(=O)(=O)[O-])c1
[C][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O]
00
CC(C)c1cccc(O)c1
[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
00
C[C@@H]([C@H](O)c1ccccc1)N(C)C
[C][C@@H1][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C]
00
CC(C)(C)CC(C)(C)c1ccc(O)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
CC(=O)NC(Cc1ccccc1)C(=O)O
[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
00
CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1
[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
00
NC(=O)Nc1ccccc1
[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
Cc1ccc(Cl)c(O)c1
[C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][Branch2]
00
CCCCCCCCCCCCc1ccccc1
[C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CCc1ccccc1CC
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C]
00
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
[C][C][O][P][=Branch1][C][=O][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][C][=C][Ring1][=Branch2]
00
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC
[C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C]
00
C/C=C(\C)C(=O)OCCc1ccccc1
[C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1
[C][#C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
00
O=C(O)CCc1ccccc1
[O][=C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
COc1ccccc1OC
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
00
COc1cccc(OC)c1
[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2]
00
C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1
[C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][=C][Ring2][Ring1][C]
00
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2]
00
CCCNC(C)(C)COC(=O)c1ccccc1
[C][C][C][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
OCC(O)c1ccccc1
[O][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
Cc1cc(O)ccc1Cl
[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Cl]
00
Oc1c(Cl)cc(Cl)c(Cl)c1Cl
[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl]
11
COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
00
C=C(C)C(=O)OCc1ccccc1
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
[C][C][C][N][Branch1][Ring2][C][C][Cl][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
COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2]
00
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][F][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][Ring1][P]
00
CNC(=O)c1ccccc1
[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C
[C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][C][Branch1][C][C][Branch1][C][C][C]
00
COc1ccc(Cl)cc1C
[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C]
00
Cc1cc(Cl)ccc1N
[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N]
00
NC(=O)NS(=O)(=O)c1ccc(Cl)cc1
[N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
00
CCC(CC)Nc1ccc(C)c(C)c1
[C][C][C][Branch1][Ring1][C][C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2]
00
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]
00
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2]
00
O=C(O)c1c(Cl)ccc(Cl)c1Cl
[O][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl]
00
Nc1cccc(C(F)(F)F)c1
[N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
00
CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
00
CCCCCOC(=O)c1ccc(O)cc1
[C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
CCCCCCCCCOC(=O)c1ccc(O)cc1
[C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
Nc1ccc(F)cc1F
[N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F]
00
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C]
00
CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
[C][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][#Branch2][C]
00
CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O]
00
CNC(=O)Oc1cccc(N=CN(C)C)c1
[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][=C][N][Branch1][C][C][C][=C][Ring1][O]
00
Cc1ccc(Cl)cc1N
[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N]
00
Cc1ccc(N)cc1Cl
[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl]
00
Nc1ccc(N)c(Cl)c1
[N][C][=C][C][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][Branch2]
00
Nc1ccc(Cl)cc1N
[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N]
00
Nc1ccc(Cl)c(N)c1
[N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2]
00
O=[N+]([O-])c1ccccc1Cl
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
00
CCCCNS(=O)(=O)c1ccc(C)cc1
[C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
00
CCN(CCN)c1cccc(C)c1
[C][C][N][Branch1][Ring2][C][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
00
O=C([O-])CNc1ccccc1
[O][=C][Branch1][C][O-1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CNC(C)Cc1ccccc1OC
[C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
00
COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1
[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]
00
Cc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1
[C][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1]
00
Brc1c(Br)c(Br)c(Br)c(Br)c1Br
[Br][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Br]
00
COC(Cc1ccccc1)OC
[C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
00
CC[N+](C)(C)c1cccc(O)c1
[C][C][N+1][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
00
COC(=O)c1ccccc1O
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
00
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2]
00
COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC
[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]
00
CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl
[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=Branch1][Ring1][=C][Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
00
CN(C)C=Nc1c(I)cc(I)c(CCC(=O)[O-])c1I
[C][N][Branch1][C][C][C][=N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][=N][I]
00
CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I
[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][I][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][=C][Ring1][S][I]
00
O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I
[O][=C][Branch1][=Branch2][N][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][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][O][=C][Ring2][Ring1][Branch2][I]
00
O=S(=O)(O)c1ccccc1O
[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
00
N[C@@H](Cc1ccc(O)cc1)C(=O)O
[N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
00
CCN(CC)CCOC(=O)c1ccc(N)cc1
[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
00
Nc1cc(N)cc(C(=O)O)c1
[N][C][=C][C][Branch1][C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]
00
N#Cc1c(Cl)cccc1Cl
[N][#C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
00
O=C(O)c1ccccc1
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
ClC(Cl)(Cl)c1ccccc1
[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
NNC(=O)c1ccccc1
[N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
COc1ccc(O)cc1
[C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
C[C@@H](N)[C@@H](O)c1ccccc1
[C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
Sc1ccccc1
[S][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
[C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][C][N][Branch1][Ring1][C][C][C][C][C][=C][C][=C][C][=C][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]
00
NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C]
00
Nc1cc(Cl)c(O)c(Cl)c1
[N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2]
11
O=C(O)c1ccc([Hg]Cl)cc1
[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][Hg][Cl][C][=C][Ring1][Branch2]
00
NC(=O)c1ccc([N+](=O)[O-])cc1
[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
00
Oc1ccccc1Cl
[O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
00
COc1ccc(OC)c(C(O)CNC(=O)CN)c1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][=C][Ring1][S]
00
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
[C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C]
00
N#Cc1cccc(C#N)c1
[N][#C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2]
00
CCC(C)OC(=O)c1ccc(O)cc1
[C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C
[C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][Branch1][C][C][C]
00
N#Cc1c(F)cccc1F
[N][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F]
00
COc1ccc(OC)cc1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
00
SCc1ccccc1
[S][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
NCCc1ccc(O)c(O)c1
[N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
00
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
00
Nc1ccc(NCCO)c([N+](=O)[O-])c1
[N][C][=C][C][=C][Branch1][Branch1][N][C][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N]
00
CC(=O)OCCCc1ccccc1
[C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
COc1ccc(COC=O)cc1
[C][O][C][=C][C][=C][Branch1][Branch1][C][O][C][=O][C][=C][Ring1][#Branch2]
00
CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C
[C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C]
00
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2]
00