smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
|
[C][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
| 00
|
CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
|
[C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
| 00
|
OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1
|
[O][C][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
| 00
|
CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][P][Ring1][#Branch1]
| 00
|
CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C]
| 00
|
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
|
[C][C][=C][C][=C][Branch2][Ring1][O][C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1]
| 00
|
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
|
[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][Branch1]
| 00
|
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
|
[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][=Branch1]
| 00
|
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
|
[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][=Branch1]
| 00
|
O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
|
[O][C@@H1][C][O][C@H1][C@@H1][Ring1][Branch1][O][C][C@@H1][Ring1][Branch1][O]
| 00
|
O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
|
[O][=N+1][Branch1][C][O-1][O][C@H1][C][O][C@H1][C@@H1][Ring1][Branch1][O][C][C@H1][Ring1][Branch1][O][N+1][=Branch1][C][=O][O-1]
| 00
|
O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
|
[O][=N+1][Branch1][C][O-1][O][C@@H1][C][O][C@H1][C@@H1][Ring1][Branch1][O][C][C@@H1][Ring1][Branch1][O]
| 00
|
CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1
|
[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
| 11
|
O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21
|
[O][=C][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring2][Ring2][Ring1]
| 00
|
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
|
[O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1]
| 00
|
C1=CC2C3C=CC(C3)C2C1
|
[C][=C][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][#Branch2]
| 00
|
ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
|
[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][=C][C][Ring1][=Branch1][C][Ring1][N][Branch1][C][Cl][C][Ring1][O][Branch1][C][Cl][Cl]
| 00
|
CC1=CC2C3CC(C=C3C)C2C1
|
[C][C][=C][C][C][C][C][Branch1][=Branch1][C][=C][Ring1][Branch1][C][C][Ring1][Branch2][C][Ring1][O]
| 00
|
CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12
|
[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][P][Ring1][#Branch1]
| 00
|
O=C(O)c1cc(-c2ccccc2)nc2ccccc12
|
[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
| 00
|
O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12
|
[O][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1]
| 00
|
CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O]
| 00
|
COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
|
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O][C]
| 00
|
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
|
[C][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O]
| 00
|
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
|
[N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C]
| 00
|
O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
|
[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C]
| 00
|
O=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
|
[O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C]
| 00
|
Cc1ccc2ccc3cccc4ccc1c2c34
|
[C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1]
| 00
|
O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1]
| 00
|
Oc1ccc2ccc3cccc4ccc1c2c34
|
[O][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1]
| 00
|
C1CCCNCC1
|
[C][C][C][C][N][C][C][Ring1][#Branch1]
| 00
|
O=NN1CCCCCC1
|
[O][=N][N][C][C][C][C][C][C][Ring1][#Branch1]
| 00
|
CCSC(=O)N1CCCCCC1
|
[C][C][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1]
| 00
|
CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
|
[C][C][Branch1][C][C][Branch1][C][C][N][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
|
[C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2]
| 00
|
COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
|
[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2][C]
| 00
|
CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O
|
[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][O][C][C][Ring2][Ring1][Ring2][=O]
| 00
|
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
|
[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O]
| 00
|
CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
|
[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#C][=O]
| 00
|
CC1(C)CC(=O)CC(C)(C)N1[O]
|
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2][OH0]
| 00
|
CC1(C)CC(=O)CC(C)(C)N1
|
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2]
| 00
|
CCOC(=O)N1CCC(=O)CC1
|
[C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1]
| 00
|
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
|
[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C]
| 00
|
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
|
[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][=N][N][=C][N][Ring1][Branch1][Ring1][P]
| 00
|
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
|
[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][Ring1]
| 00
|
CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
|
[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][O][C][C][Ring2][Ring1][Branch1]
| 00
|
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C
|
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][C@][Branch1][C][C][Branch1][Ring1][C][N][C][C][C][C@][Ring1][=C][Ring1][=Branch2][C]
| 00
|
CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC2
|
[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][O][C][C][Ring2][Ring1][Branch1]
| 00
|
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
|
[C][C][N][Branch1][Ring1][C][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O]
| 00
|
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
|
[O][=C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][=C][Ring1][#Branch2]
| 00
|
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
|
[O][=C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1]
| 00
|
Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1
|
[N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1]
| 00
|
CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1
|
[C][C][Branch1][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
|
[C][C][Branch1][C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O
|
[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][S][C][C][N][C][C][=Branch1][C][=O][N][Branch1][=C][C][O][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][P][C][C][Ring2][Ring1][#Branch2][=O]
| 11
|
CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
|
[C][C][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2]
| 11
|
C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
|
[C][C@@H1][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2]
| 00
|
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
|
[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][N][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2][F]
| 00
|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2]
| 00
|
COc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(C)=O)cc2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1]
| 00
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
|
[C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][O][N][=C][Ring1][#C][Ring2][Ring1][Ring2]
| 11
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C
|
[C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][Ring1][#Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][/C][=N][/O][C][Branch1][C][C][Branch1][C][C][C]
| 00
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
|
[C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][N][=C][Ring1][=N][Ring2][Ring1][C]
| 11
|
C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
|
[C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][C][C][O]
| 00
|
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
|
[F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][#C][Branch1][C][F][C][Ring2][Ring1][=Branch2][Branch1][C][F][F]
| 00
|
C1CCC2CCCCC2C1
|
[C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2]
| 00
|
C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21
|
[C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][Branch1][C][C][C][C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][Ring1][=C][Ring1][O]
| 11
|
OCC1CC2CC1C1CCC(CO)C21
|
[O][C][C][C][C][C][C][Ring1][Branch1][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][Ring1][#Branch1]
| 00
|
C1C[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1
|
[C][C][C@@H1][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2]
| 00
|
CC1CN(c2ccccc2)NC1=O
|
[C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O]
| 00
|
O=C1CCN(c2ccccc2)N1
|
[O][=C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O]
| 00
|
CC1(CO)CN(c2ccccc2)NC1=O
|
[C][C][Branch1][Ring1][C][O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=N][=O]
| 00
|
COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
|
[C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][S][=Branch1][C][=O][C][=N][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][=Branch1][O][C]
| 00
|
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1
|
[C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][=C][Ring1][N][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
| 00
|
COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1
|
[C][O][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]
| 00
|
N[C@@H]1C[C@H]1c1ccccc1
|
[N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C][N]
| 00
|
CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
|
[C][C][Branch1][C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][=C][Ring1][O][C][=Branch1][C][=O][O]
| 00
|
Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
|
[N][C][=N][C][=C][Branch1][#C][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][NH1][Ring1][P]
| 00
|
CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
|
[C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][O][C][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O]
| 00
|
Nc1nc2c(ncn2COCCO)c(=O)[nH]1
|
[N][C][=N][C][=C][Branch1][O][N][=C][N][Ring1][Branch1][C][O][C][C][O][C][=Branch1][C][=O][NH1][Ring1][#C]
| 00
|
COc1cc2c(cc1OC)CN(C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2
|
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][=C]
| 00
|
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]
| 00
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[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][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C@H1][Ring1][=C][C][=Branch1][C][=O][O]
| 00
|
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
|
[C][N][C@H1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Ring2][Ring1][=Branch1]
| 00
|
CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O
|
[C][C][Branch1][C][C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][#C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][S][C][=Branch1][C][=O][O]
| 00
|
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
|
[C][N][C@H1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C]
| 00
|
O=C1CCC(=O)N1CO
|
[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][O]
| 00
|
CCC1(C)CC(=O)NC1=O
|
[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O]
| 00
|
O=C1CCC(=O)N1Cl
|
[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Cl]
| 00
|
NC12CC3CC(CC(C3)C1)C2
|
[N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
| 00
|
CC12CC3CC(C)(C1)CC(N)(C3)C2
|
[C][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Branch1][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N]
| 00
|
CC(N)C12CC3CC(CC(C3)C1)C2
|
[C][C][Branch1][C][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
| 00
|
CC1=CC[C@H]2C[C@@H]1C2(C)C
|
[C][C][=C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C]
| 00
|
CC1=CC[C@@H]2C[C@H]1C2(C)C
|
[C][C][=C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C]
| 00
|
CC1=CCC2CC1C2(C)C
|
[C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C]
| 00
|
CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C.O=C(O)CCC(=O)O
|
[C][C][Branch1][C][C][=C][C][N][C][C][C@][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C@H1][Ring1][=C][C@H1][Ring1][N][C].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
| 00
|
C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
|
[C][C@@H1][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C]
| 00
|
CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C.O=C(O)CCC(=O)O
|
[C][C][Branch1][C][C][=C][C][N][C][C][C@@][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][=C][C@@H1][Ring1][N][C].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
| 00
|
CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O
|
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
| 00
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.