smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P]
| 00
|
CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
|
[C][C][C][N][C][C@H1][Branch1][Ring2][C][S][C][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring1][Ring1]
| 00
|
C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
|
[C][=C][C][N][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring1][=C]
| 00
|
CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
|
[C][N][C][C@@H1][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][=N][Ring2][Ring1][Branch2]
| 00
|
CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
|
[C][C][C][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][C][C][=C][Ring2][Ring1][Ring1]
| 00
|
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
|
[C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][Branch1][O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][Branch1][C][I][=C][Ring1][S]
| 00
|
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
|
[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]
| 11
|
CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
|
[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2]
| 11
|
COCCc1ccc(OCC2CO2)cc1
|
[C][O][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O]
| 00
|
CC(C)(C)c1ccc(OCC2CO2)cc1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O]
| 00
|
Cc1ccccc1OCC1CO1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Ring1]
| 00
|
c1ccc(OCC2CO2)cc1
|
[C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O]
| 00
|
COc1ccc(Cc2cnc(N)nc2N)cc1OC
|
[C][O][C][=C][C][=C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][=C][Ring1][#C][O][C]
| 00
|
CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1
|
[C][C][Branch1][C][C][C][Branch1][C][O][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][N][=C][N][=C][Ring1][=Branch1]
| 00
|
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C]
| 00
|
COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC
|
[C][O][C][=C][C][Branch1][C][C][=C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][=C][Ring1][S][O][C]
| 00
|
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
|
[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]
| 00
|
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
|
[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2]
| 00
|
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
|
[N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][S][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
|
[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][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][=Branch1]
| 00
|
CC(C)(C1CCC(O)CC1)C1CCC(O)CC1
|
[C][C][Branch1][C][C][Branch1][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1]
| 00
|
NC1CCC(CC2CCC(N)CC2)CC1
|
[N][C][C][C][C][Branch1][=N][C][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][C][Ring1][=C]
| 00
|
CC1CC(CC2CCC(N)C(C)C2)CCC1N
|
[C][C][C][C][Branch1][S][C][C][C][C][C][Branch1][C][N][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][#C][N]
| 00
|
O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
|
[O][=C][=N][C][C][C][C][Branch1][#C][C][C][C][C][C][Branch1][Ring2][N][=C][=O][C][C][Ring1][=Branch2][C][C][Ring1][S]
| 00
|
CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21
|
[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring1][S]
| 11
|
CCn1c2ccccc2c2cc(N)ccc21
|
[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][=C]
| 11
|
c1ccc2c(c1)[nH]c1ccccc12
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
| 00
|
CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
|
[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O]
| 00
|
Clc1nc2ccccc2nc1Cl
|
[Cl][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Cl]
| 00
|
Cc1cccc2nccnc12
|
[C][C][=C][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1]
| 00
|
CCOP(=S)(OCC)Oc1cnc2ccccc2n1
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]
| 00
|
c1ccc2nccnc2c1
|
[C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| 00
|
[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1
|
[Fe+2].[C][C][=C][CH1-1][C][=Ring1][Branch1].[C][C][=C][CH1-1][C][=Ring1][Branch1]
| 00
|
[Ni+2].c1cc[cH-]c1.c1cc[cH-]c1
|
[Ni+2].[C][C][=C][CH1-1][C][=Ring1][Branch1].[C][C][=C][CH1-1][C][=Ring1][Branch1]
| 00
|
[Cr+2].c1cc[cH-]c1.c1cc[cH-]c1
|
[Cr+2].[C][C][=C][CH1-1][C][=Ring1][Branch1].[C][C][=C][CH1-1][C][=Ring1][Branch1]
| 00
|
[Co+2].c1cc[cH-]c1.c1cc[cH-]c1
|
[Co+2].[C][C][=C][CH1-1][C][=Ring1][Branch1].[C][C][=C][CH1-1][C][=Ring1][Branch1]
| 00
|
CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
|
[C][C][N][Branch1][Ring1][C][C][C][C][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][Branch2][=C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1][C][Ring2][Ring1][Ring2]
| 00
|
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
|
[C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][Branch2][=C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1][C][Ring2][Ring1][Ring2]
| 00
|
C[C@]12CC[C@H](OS(=O)(=O)[O-])CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
|
[C][C@][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][Ring1][O][=C][C][C@@H1][C@@H1][Ring1][#C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
| 00
|
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
|
[C][C@][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
| 00
|
CCCN1C=CN(C)C1
|
[C][C][C][N][C][=C][N][Branch1][C][C][C][Ring1][=Branch1]
| 00
|
CCCCCCCCN1C=CN(C)C1
|
[C][C][C][C][C][C][C][C][N][C][=C][N][Branch1][C][C][C][Ring1][=Branch1]
| 00
|
CCN1C=CN(C)C1C
|
[C][C][N][C][=C][N][Branch1][C][C][C][Ring1][=Branch1][C]
| 00
|
CCCCN1C=CN(C)C1
|
[C][C][C][C][N][C][=C][N][Branch1][C][C][C][Ring1][=Branch1]
| 00
|
O=C1CCCc2ccccc21
|
[O][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
| 00
|
COc1ccc2c(c1)CCCC2=O
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O]
| 00
|
O=C1CCCc2c(O)cccc21
|
[O][=C][C][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][O]
| 00
|
CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=O]
| 00
|
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
|
[C][C@][C][=C][C][=C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O]
| 00
|
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
|
[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C][C]
| 00
|
C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
|
[C][=C][C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C]
| 00
|
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
|
[C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C@][Ring2][Ring1][C][Ring1][#C][C]
| 00
|
O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I
|
[O][=C][C][Branch1][C][I][=C][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O-1][C][Branch1][C][I][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch2][I]
| 00
|
CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C
|
[C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][Branch1][C][Br][=C][/C][Ring1][=Branch2][=C][Branch1][P][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C]
| 00
|
O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I
|
[O][=C][C][Branch1][C][I][=C][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch2][I]
| 00
|
CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1
|
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][C][=C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]
| 00
|
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
|
[C][N][C][C][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#C]
| 00
|
C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
|
[C][=C][C][N][C][C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#C]
| 00
|
COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][Ring2][C][Ring1][O][N][Branch1][C][C][C][C][Ring1][N]
| 00
|
Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
|
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][Ring2][C][Ring1][O][N][Branch1][C][C][C][C][Ring1][N]
| 00
|
CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
|
[C][C][C][C][C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=O]
| 00
|
CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
|
[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O]
| 00
|
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
|
[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
| 00
|
CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
|
[C][C][Branch1][C][C][=C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
| 11
|
CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][S]
| 00
|
CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1
|
[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Branch1][C][O][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1]
| 00
|
Cc1ccc(O)c(-n2nc3ccccc3n2)c1
|
[C][C][=C][C][=C][Branch1][C][O][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][S]
| 00
|
Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
|
[C][C][=C][C][Branch1][P][N][N][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1]
| 00
|
COc1c2occc2cc2ccc(=O)oc12
|
[C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch1]
| 00
|
COc1c2ccoc2cc2oc(=O)ccc12
|
[C][O][C][=C][C][=C][O][C][Ring1][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][Ring1][=C][=Ring1][#Branch1]
| 00
|
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
|
[C][C][=C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][Branch1][C][C][=C][Ring1][=N][O][Ring1][S]
| 00
|
CC(C)=CCOc1c2occc2cc2ccc(=O)oc12
|
[C][C][Branch1][C][C][=C][C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch1]
| 00
|
NNc1nc(-c2ccccc2)cs1
|
[N][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O]
| 00
|
NNc1nc(-c2ccc(N)cc2)cs1
|
[N][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][S][Ring1][N]
| 00
|
Nc1nc(-c2ccccc2)cs1
|
[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O]
| 00
|
Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
|
[N][C][=N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][S][Ring1][=C]
| 00
|
CCCCCCCCn1sc(Cl)c(Cl)c1=O
|
[C][C][C][C][C][C][C][C][N][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][#Branch1][=O]
| 11
|
CCCCCCCCn1sccc1=O
|
[C][C][C][C][C][C][C][C][N][S][C][=C][C][Ring1][Branch1][=O]
| 11
|
Cn1sccc1=O
|
[C][N][S][C][=C][C][Ring1][Branch1][=O]
| 00
|
Cn1sc(Cl)cc1=O
|
[C][N][S][C][Branch1][C][Cl][=C][C][Ring1][=Branch1][=O]
| 00
|
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]
| 00
|
CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
|
[C][N][Branch1][C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1]
| 00
|
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
|
[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][#C][N]
| 00
|
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]
| 00
|
Cc1c[nH]c(=S)[nH]c1=O
|
[C][C][=C][NH1][C][=Branch1][C][=S][NH1][C][Ring1][#Branch1][=O]
| 00
|
Cc1cc(=O)[nH]c(=S)[nH]1
|
[C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2]
| 00
|
O=c1cc[nH]c(=S)[nH]1
|
[O][=C][C][=C][NH1][C][=Branch1][C][=S][NH1][Ring1][#Branch1]
| 00
|
CCCc1cc(=O)[nH]c(=S)[nH]1
|
[C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2]
| 00
|
CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
|
[C][C][=Branch1][C][=O][C@H1][C@H1][Branch1][Ring1][C][#N][C][C@H1][C@@H1][C][C][=C][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][Branch1][C]
| 00
|
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
|
[C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][=N][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]
| 00
|
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
|
[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
| 00
|
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
|
[C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]
| 00
|
COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]
| 00
|
O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1
|
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
| 00
|
O=C1c2ccccc2C(=O)C1c1ccccc1
|
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1
|
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
| 00
|
C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
|
[C][=C][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]
| 00
|
C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
|
[C][=C][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
| 00
|
C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
|
[C][=C][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]
| 00
|
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)OCC)c1ccnc2ccc(OC)cc12
|
[C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][=Branch2][O][C][=Branch1][C][=O][O][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]
| 00
|
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