smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2
|
[C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
| 00
|
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
|
[C][O][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][C][C][C@H1][Ring1][S][N][Ring1][Branch1][C]
| 00
|
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C
|
[C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C@@H1][Branch2][Ring1][C][C][C@H1][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C]
| 00
|
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
|
[C][C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Ring2][Ring1][C][C]
| 00
|
CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1
|
[C][C][C][=Branch1][C][=O][O][C@@H1][C][=C][C][C][C][C][Branch2][Ring1][=Branch1][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1]
| 00
|
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
|
[C][#C][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Ring2][Ring1][C][C]
| 00
|
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C
|
[C][#C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@@H1][Ring1][#Branch2][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch2][C]
| 11
|
C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
|
[C][=C][C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Ring2][Ring1][C][C]
| 00
|
O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
|
[O][=C][Branch2][Ring2][Ring2][C][C][C][N][C][C][C][Branch1][C][O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
| 00
|
O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
|
[O][=C][Branch2][Ring1][N][C][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
| 00
|
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
|
[O][=C][Branch2][Ring1][N][C][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
| 00
|
Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
|
[C][C][=C][C][=C][Branch2][Ring2][C][C][Branch1][C][O][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][Ring1][C][=C][Ring2][Ring1][=Branch2]
| 00
|
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1
|
[C][C@H1][O][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N]
| 00
|
CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
|
[C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch2][#Branch1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][C][O][C@@H1][Ring2][Ring2][N][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
| 11
|
CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
|
[C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch2][#Branch1][Ring2][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][Ring1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][C][O][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][C][C][O][C@@H1][Ring2][Ring2][O][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
| 11
|
CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
|
[C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch2][#Branch1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][Branch1][O][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@][Ring1][P][Ring1][=N][O][C][Ring2][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][C][O][C@@H1][Ring2][Ring2][N][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
| 11
|
CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
|
[C][C][C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][=Branch2][O]
| 00
|
N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1
|
[N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2]
| 00
|
O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1
|
[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2]
| 00
|
N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1
|
[N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][Br][C][Branch1][C][Br][=C][Ring2][Ring1][=Branch1]
| 00
|
C=C1C(C)(C)[C@@]2(Cl)C(Cl)[C@]1(Cl)C(Cl)(Cl)C2(Cl)Cl
|
[C][=C][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][C][Cl][C][Branch1][C][Cl][C@][Ring1][=Branch2][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][Cl]
| 00
|
CC(=O)/C=C/C=C1/C2CCC(C2)C1(C)C
|
[C][C][=Branch1][C][=O][/C][=C][/C][=C][/C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C]
| 00
|
C=C1C2CCC(C2)C1(C)C
|
[C][=C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C]
| 00
|
C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl
|
[C][=C][C][Branch1][Ring1][C][Cl][Branch1][Ring1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][=N][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl]
| 00
|
c1ccc2[nH]nnc2c1
|
[C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2]
| 00
|
On1nnc2ccccc21
|
[O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
| 00
|
Clc1ccc2[nH]nnc2c1
|
[Cl][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2]
| 00
|
Cc1cccc2[nH]nnc12
|
[C][C][=C][C][=C][C][NH1][N][=N][C][Ring1][=Branch2][=Ring1][Branch1]
| 00
|
O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
|
[O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N]
| 00
|
CCOC(=O)c1cncn1C(C)c1ccccc1
|
[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
COC(=O)c1cncn1C(C)c1ccccc1
|
[C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCCOC(=O)c1cncn1C(C)c1ccccc1
|
[C][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCCC(C)C1(CC)C(=O)N=C(O)NC1=O
|
[C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][O][N][C][Ring1][#Branch2][=O]
| 00
|
CCC1(CC)C(=O)N=C([O-])NC1=O
|
[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][O-1][N][C][Ring1][#Branch2][=O]
| 00
|
CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O
|
[C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][S-1][N][C][Ring1][#Branch2][=O]
| 00
|
C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O
|
[C][=C][C][C][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][S-1][N][C][Ring1][=N][=O]
| 00
|
CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
|
[C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][C][Ring1][Branch1][Branch1][C][C][C]
| 00
|
Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C
|
[C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][Branch1][C][C][C]
| 00
|
Oc1ccc(Cl)c2c1CCC2
|
[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Branch1]
| 00
|
C#CCN[C@@H]1CCc2ccccc21
|
[C][#C][C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
| 00
|
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
|
[C][C][C][C@@H1][C][C@@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring2][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][C][Cl][N][Branch1][C][C][C][Ring2][Ring1][Branch2]
| 00
|
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
|
[C][C][C][C@@H1][C][C@@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring2][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][O][N][Branch1][C][C][C][Ring2][Ring1][Branch2]
| 00
|
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][Ring2][C][C][C][C][N][Ring1][Branch2][C][C@H1][Branch1][C][C][Cl][O][C@@H1][Ring2][Ring1][Branch2][S][C]
| 00
|
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
|
[C][C][C][C@@H1][C][C@@H1][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][N][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@H1][Branch1][C][C][Cl][N][Branch1][C][C][C][Ring2][Ring1][N]
| 00
|
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][S][C][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][S]
| 00
|
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
|
[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2]
| 00
|
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][S][C][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][S]
| 00
|
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2]
| 00
|
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
|
[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][Ring2][Ring1][=Branch1]
| 00
|
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
|
[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][#C][Ring2][Ring1][#Branch1]
| 00
|
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
|
[C][N][C][C][N][Branch2][Ring2][Ring1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][Ring2][C][C][F][C][Ring1][=N][=C][Ring2][Ring1][C][F][C][C][Ring2][Ring1][=Branch2]
| 00
|
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
|
[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][Ring2][Ring1][Branch1]
| 00
|
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
|
[C][O][C][=N][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][Branch1]
| 00
|
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(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][C][=N][C][Branch1][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2]
| 00
|
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]
| 00
|
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1
|
[C][O][C][=N][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Cl][=N][Ring2][Ring1][Branch2]
| 00
|
Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
|
[N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]
| 00
|
COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N
|
[C][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][N]
| 00
|
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1]
| 00
|
CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch1]
| 00
|
Cc1occc(=O)c1OC(=O)C(C)C
|
[C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][C]
| 00
|
O=c1cc(CO)occ1O
|
[O][=C][C][=C][Branch1][Ring1][C][O][O][C][=C][Ring1][Branch2][O]
| 00
|
Cc1occc(=O)c1O
|
[C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O]
| 00
|
CCc1occc(=O)c1O
|
[C][C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O]
| 00
|
CN1C(=O)N(C)C(O)C1O
|
[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][O][C][Ring1][Branch2][O]
| 00
|
O=C1NCCN1
|
[O][=C][N][C][C][N][Ring1][Branch1]
| 00
|
NCCN1CCNC1=O
|
[N][C][C][N][C][C][N][C][Ring1][Branch1][=O]
| 00
|
O=C1NCCN1CCO
|
[O][=C][N][C][C][N][Ring1][Branch1][C][C][O]
| 00
|
CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1
|
[C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
|
[C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
|
[C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
| 00
|
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
|
[C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2]
| 00
|
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
| 00
|
O=c1[nH]c2cc(Cl)ccc2o1
|
[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2]
| 00
|
O=c1[nH]c2ccc(Cl)cc2o1
|
[O][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#Branch2]
| 00
|
O=c1[nH]c2ccccc2o1
|
[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2]
| 00
|
CC1=CC=C(C(C)C)CC1
|
[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2]
| 00
|
CC1=C(C=O)C(C)(C)CC=C1
|
[C][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2]
| 00
|
CC1=CCC(C(C)C)C=C1
|
[C][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2]
| 00
|
CC1=CC[C@H](C(C)C)C=C1
|
[C][C][=C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2]
| 00
|
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC
|
[C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Ring2][Ring1][=Branch2][O][C]
| 00
|
COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
|
[C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Branch1][O]
| 00
|
COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O
|
[C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][C@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Branch1][O]
| 00
|
O=C(O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
|
[O][=C][Branch1][C][O][C@@H1][C@H1][C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Branch1][O]
| 00
|
O=C1NC(=O)C2CC=CCC12
|
[O][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][#Branch2][Ring1][=Branch1]
| 00
|
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
|
[O][=C][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][S][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
| 11
|
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl
|
[O][=C][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][S][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Cl]
| 00
|
O=C1NC(=O)[C@@H]2CC=CC[C@H]12
|
[O][=C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@H1][Ring1][#Branch2][Ring1][=Branch1]
| 00
|
COc1ccc(/C=N\NC(=O)c2ccncc2)c(C(=O)O)c1OC
|
[C][O][C][=C][C][=C][Branch1][S][/C][=N][\N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring2][O][C]
| 00
|
COc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC
|
[C][O][C][=C][C][=C][Branch1][S][/C][=N][/N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P][O][C]
| 00
|
O=C(N/N=C/c1ccccc1O)c1ccncc1
|
[O][=C][Branch1][=N][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1]
| 00
|
O=C(O)COc1ccccc1/C=N/NC(=O)c1ccncc1
|
[O][=C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=N][/N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1]
| 00
|
CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
|
[C][N][Branch2][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O]
| 00
|
CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
|
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N]
| 00
|
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
|
[C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1
|
[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]
| 00
|
OC1CCCCC1c1ccccc1
|
[O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
NC1(c2ccccc2)CCCCC1
|
[N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N]
| 00
|
COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C@@][Branch1][C][O][C][C][C][C][C@@H1][Ring1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][P]
| 00
|
O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][S]
| 00
|
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