smiles
stringlengths 2
342
| selfies
stringlengths 6
1.27k
| target
int64 0
1
|
|---|---|---|
C[Sn](Cl)(Cl)Cl
|
[C][Sn][Branch1][C][Cl][Branch1][C][Cl][Cl]
| 0 |
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
|
[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O]
| 1 |
CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12
|
[C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=N][C][=Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1]
| 0 |
C1COCCN1
|
[C][C][O][C][C][N][Ring1][=Branch1]
| 0 |
CCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
|
[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
| 0 |
OCCOc1ccccc1
|
[O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0 |
Oc1cccc2[nH]ccc12
|
[O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1]
| 0 |
CC(C)=CC(C)(C)C
|
[C][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][C]
| 0 |
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]
| 0 |
ClCCBr
|
[Cl][C][C][Br]
| 0 |
C[N+](C)(C)CC1CO1
|
[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][Ring1]
| 0 |
Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
|
[C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1]
| 0 |
Oc1cccc2cccnc12
|
[O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1]
| 1 |
Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
|
[F][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=N]
| 0 |
C=COC(C)=O
|
[C][=C][O][C][Branch1][C][C][=O]
| 0 |
OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
|
[O][C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][N][C][C][C][C][C][C][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][O]
| 0 |
ClC(Br)Br
|
[Cl][C][Branch1][C][Br][Br]
| 0 |
CCCCCCOC(=O)c1ccc(O)cc1
|
[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 0 |
C=C(C)C(=O)OCCN(CC)CC
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C]
| 0 |
COc1cc(Cl)c(OC)cc1N
|
[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][N]
| 0 |
CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][Branch2]
| 0 |
O=C(CS)OCCOC(=O)CS
|
[O][=C][Branch1][Ring1][C][S][O][C][C][O][C][=Branch1][C][=O][C][S]
| 1 |
O=C(O)c1cc(I)cc(I)c1I
|
[O][=C][Branch1][C][O][C][=C][C][Branch1][C][I][=C][C][Branch1][C][I][=C][Ring1][Branch2][I]
| 0 |
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
|
[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
| 0 |
CCOc1ccc(N)c([N+](=O)[O-])c1
|
[C][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
| 0 |
CC(=O)CCC1=C(C)CCCC1(C)C
|
[C][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
| 0 |
[S-]c1ccccc1
|
[S-1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0 |
CC(C)CC(C)(C)C
|
[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
| 0 |
CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
|
[C][C][=Branch2][Ring2][Branch1][=C][Branch1][Ring2][C][C][O][S][S][C][Branch1][Ring2][C][C][O][=C][Branch1][C][C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N]
| 0 |
CC(C)=CC(=O)C=C(C)C
|
[C][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C]
| 0 |
CC(=O)[O-].[K+]
|
[C][C][=Branch1][C][=O][O-1].[K+1]
| 0 |
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]
| 0 |
C=C(C)C(=O)OCCCCCCCCCCCCC
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C]
| 0 |
C1CCC(NC2CCCCC2)CC1
|
[C][C][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N]
| 0 |
c1ccc2c(c1)Oc1ccccc1S2
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O]
| 0 |
CCCCCC
|
[C][C][C][C][C][C]
| 0 |
COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
|
[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]
| 0 |
Oc1nc(O)nc(O)n1
|
[O][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2]
| 0 |
COc1ccc(N)cc1
|
[C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
| 0 |
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
|
[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O]
| 0 |
CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1
|
[C][C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
| 0 |
C=CCSSCC=C
|
[C][=C][C][S][S][C][C][=C]
| 1 |
CN1CCC(CN2c3ccccc3Sc3ccccc32)C1
|
[C][N][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Ring2]
| 0 |
CCCCNC1CC(C)(C)NC(C)(C)C1
|
[C][C][C][C][N][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2]
| 0 |
CCc1ccccc1
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0 |
O=C(CCCCl)c1ccc(F)cc1
|
[O][=C][Branch1][Branch1][C][C][C][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
| 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
|
[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C@H1][Branch1][C][C][C][C][=C][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C]
| 0 |
CCOC(=O)Cl
|
[C][C][O][C][=Branch1][C][=O][Cl]
| 0 |
CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
|
[C][C][N][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][=N][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][Ring1]
| 0 |
CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
|
[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N][=O]
| 0 |
CC(C)(C)OC(=O)c1ccccc1C(=O)O
|
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
| 0 |
CC(C)CCCCCCc1ccc(OCCOCCO)cc1
|
[C][C][Branch1][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][O][C][C][O][C][=C][Ring1][=N]
| 0 |
O=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)O)c1
|
[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][=N]
| 0 |
CCC(C)c1nccnc1OC
|
[C][C][C][Branch1][C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C]
| 0 |
NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
|
[N][C][C][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][N]
| 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
|
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1]
| 0 |
Nc1ccc([As](=O)([O-])O)cc1
|
[N][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O-1][O][C][=C][Ring1][#Branch2]
| 0 |
C[C@H]1C[C@H](O)c2ccsc2S1(=O)=O
|
[C][C@H1][C][C@H1][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O]
| 0 |
OCC1CC=CCC1
|
[O][C][C][C][C][=C][C][C][Ring1][=Branch1]
| 0 |
NCCCCCC(=O)O
|
[N][C][C][C][C][C][C][=Branch1][C][=O][O]
| 0 |
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]
| 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 |
CCNC(=O)C1CC(C)CCC1C(C)C
|
[C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C]
| 0 |
CC(=O)OCCC(C)CC(C)(C)C
|
[C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
| 0 |
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
|
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2]
| 0 |
N#CSCSc1nc2ccccc2s1
|
[N][#C][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
| 1 |
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][=Branch1]
| 0 |
Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl
|
[N][C][=C][C][Branch1][C][Cl][=C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][Cl][C][=C][Ring1][S][Cl]
| 1 |
Cc1cccc(NC(=S)N(C)C)c1
|
[C][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=S][N][Branch1][C][C][C][=C][Ring1][N]
| 0 |
F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
|
[F][Sn][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0 |
O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1
|
[O][=C][Branch2][Branch1][C][O][C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
| 0 |
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
|
[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C]
| 0 |
N#Cc1ccc(C(=O)O)cc1
|
[N][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
| 0 |
CCC(=O)N(c1ccccc1)C1CCNCC1
|
[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1]
| 0 |
Cc1ccnc(N)c1
|
[C][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1]
| 0 |
CCCCC1CCC(=O)O1
|
[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1]
| 0 |
N#CCCC(Br)(C#N)CBr
|
[N][#C][C][C][C][Branch1][C][Br][Branch1][Ring1][C][#N][C][Br]
| 0 |
O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
|
[O][=C][Branch2][Ring1][C][N][N][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 0 |
CCc1cccc(CC)c1N(COC)C(=O)CCl
|
[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][C][Cl]
| 0 |
O=C(O)C(Cl)(Cl)Cl
|
[O][=C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
| 0 |
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][O][C@@H1][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][N][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][Branch1]
| 0 |
Cc1ccc2c(c1)c1c3n2CCNC3CCC1
|
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][C][C][C][Ring1][#Branch2]
| 0 |
CC(C)C(=O)OC(=O)C(C)C
|
[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Branch1][C][C][C]
| 0 |
CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
|
[C][C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C]
| 0 |
c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
|
[C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring1][O][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][O]
| 0 |
CCCCOP(=O)(OCCCC)OCCCC
|
[C][C][C][C][O][P][=Branch1][C][=O][Branch1][=Branch1][O][C][C][C][C][O][C][C][C][C]
| 0 |
CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
|
[C][N][N][=C][Branch1][C][N][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=N][C][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][C][Ring1][=Branch1]
| 0 |
Nc1ccc([As](=O)(O)O)cc1
|
[N][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][#Branch2]
| 0 |
c1cc[n+]2c(c1)-c1cccc[n+]1CC2
|
[C][=C][C][=N+1][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=N+1][Ring1][=Branch1][C][C][Ring1][O]
| 0 |
OCCCCCCCCCCCCBr
|
[O][C][C][C][C][C][C][C][C][C][C][C][C][Br]
| 1 |
CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@@H](CC(=O)O)C1=O
|
[C][N][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][Ring2][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][=N][=O]
| 0 |
Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CCC(=O)O
|
[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][O]
| 0 |
N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N
|
[N][#C][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][N][S][C][=Ring1][S][C][#N]
| 0 |
CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
|
[C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][Branch1]
| 0 |
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
|
[C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1]
| 0 |
O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2
|
[O][=C][Branch2][Ring1][Ring2][C][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
| 0 |
CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
|
[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][=Branch1][C][=O][C][=C][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C]
| 0 |
O=c1[nH][nH]c2ccccc12
|
[O][=C][NH1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
| 0 |
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
|
[C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@@H1][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
| 0 |
c1ccc2c(c1)CCCC2
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1]
| 0 |
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