smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CC1(C)C(=O)NC(=O)NC1=O
|
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O]
| 00
|
C=C(C)C1CC=C(C)C(=O)C1
|
[C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2]
| 00
|
CC1=CC(=O)CC(C)(C)C1
|
[C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2]
| 00
|
CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O
|
[C][C][C][C][=Branch1][Branch1][=N][O][C][C][C][=C][Branch1][C][O][C][C][Branch1][=Branch2][C][C][Branch1][C][C][S][C][C][C][C][Ring1][=N][=O]
| 00
|
CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O
|
[C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O]
| 00
|
C=C(C)[C@@H]1CC=C(C)C(=O)C1
|
[C][=C][Branch1][C][C][C@@H1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2]
| 00
|
O=C1C=CCCC1
|
[O][=C][C][=C][C][C][C][Ring1][=Branch1]
| 00
|
C=C(C)[C@H]1CC=C(C)C(=O)C1
|
[C][=C][Branch1][C][C][C@H1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2]
| 00
|
CC1=CC(=O)CCC1
|
[C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1]
| 00
|
CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
|
[C][N][C][Branch1][Ring1][C][Cl][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][Ring1][P][=Branch1][C][=O][=O]
| 00
|
CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
|
[C][N][C][Branch1][N][C][S][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][Ring2][Ring1][=Branch1][=Branch1][C][=O][=O]
| 00
|
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][N][S][Ring1][N][=Branch1][C][=O][=O]
| 00
|
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O]
| 00
|
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][N][S][Ring1][N][=Branch1][C][=O][=O]
| 00
|
CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
|
[C][C][C][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P]
| 00
|
CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1
|
[C][C][C][C][C][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Ring2]
| 00
|
C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
|
[C][=C][C][S][C][C][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P]
| 00
|
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
|
[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C]
| 00
|
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
|
[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1]
| 00
|
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
|
[O][=C][C][N][=C][Branch1][=Branch2][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][N][Ring2][Ring1][Ring2]
| 00
|
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
|
[O][=C][N][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][O]
| 00
|
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
|
[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2]
| 00
|
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
|
[O][=C][N][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][O]
| 00
|
CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
|
[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][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][Ring2][Ring1][Branch1]
| 00
|
CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
|
[C][N][C][=Branch1][C][=O][C][Branch1][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2]
| 00
|
COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][S][C][Branch1][C][Cl][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch2]
| 00
|
CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
|
[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][=N][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1]
| 00
|
C(=C(c1ccccc1)c1ccccc1)c1ccccc1
|
[C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
|
[C][C][/C][=Branch2][Ring1][P][=C][Branch1][N][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
|
[C][C][/C][=Branch2][Ring1][=C][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
|
[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][=N][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][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
|
CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
|
[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=Branch1][#C][=C][Branch1][Ring2][/C][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][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
|
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
|
[C][C][/C][=Branch2][Ring1][=C][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][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
|
CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
|
[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][O]
| 00
|
CC1CCCC1
|
[C][C][C][C][C][C][Ring1][Branch1]
| 00
|
CCC1CCC(CCC(=O)O)C1
|
[C][C][C][C][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2]
| 00
|
CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O
|
[C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C@@H1][C@@H1][Branch1][P][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][C][O]
| 11
|
OC1CCCC1
|
[O][C][C][C][C][C][Ring1][Branch1]
| 00
|
CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.COC(N)(CO)CO
|
[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][O].[C][O][C][Branch1][C][N][Branch1][Ring1][C][O][C][O]
| 00
|
SC1CCCC1
|
[S][C][C][C][C][C][Ring1][Branch1]
| 00
|
C1CCCC1
|
[C][C][C][C][C][Ring1][Branch1]
| 00
|
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
|
[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][N][C][=C][Ring1][N][O][C]
| 00
|
C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
|
[C][=C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C]
| 00
|
CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
|
[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C]
| 00
|
CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
|
[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C]
| 00
|
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
|
[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C]
| 00
|
CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
|
[C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring2][O]
| 00
|
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
|
[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Ring1][O][O][C]
| 00
|
CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
|
[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C]
| 00
|
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
|
[O][=C][C][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2]
| 00
|
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
|
[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][Branch2]
| 00
|
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
|
[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2]
| 11
|
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
|
[O][=C][C][Branch1][C][O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2]
| 00
|
O=c1cc(-c2ccccc2)oc2ccccc12
|
[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
| 00
|
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
|
[O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2]
| 11
|
COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C
|
[C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C][=C][Ring2][Ring1][C][C][N][Branch1][C][C][C]
| 00
|
CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1
|
[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][=C][Ring1][P]
| 00
|
CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
|
[C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=C][C][C][C][C][C][#C][C][C][C][C][#C][C][O][=C][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O]
| 00
|
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
|
[C][O][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Ring2][Branch1][N][=O]
| 00
|
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
|
[C][O][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][Branch1][N][C][C][C][C][C][C][C][C][C][C][O][=C][Branch1][C][C][C][Ring2][Ring1][Branch1][=O]
| 11
|
O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
|
[O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl]
| 11
|
CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=O]
| 00
|
O=C1C=CC(=O)C=C1
|
[O][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1]
| 00
|
O=C1C(O)=C(O)C(=O)C(O)=C1O
|
[O][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][#Branch2][O]
| 00
|
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
|
[C][=C][/C][=Branch2][Ring2][Branch1][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O]
| 11
|
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
|
[C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C]
| 00
|
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
|
[C][=C][/C][=Branch2][Ring2][Branch1][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O]
| 00
|
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
|
[C][=C][/C][=Branch2][Ring2][Branch1][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O]
| 00
|
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12
|
[C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][S]
| 00
|
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
|
[C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring1][=C]
| 00
|
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
|
[C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C]
| 00
|
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
|
[C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S]
| 00
|
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
|
[O][=C][Branch1][C][O][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S]
| 00
|
CC1=NN(c2ccccc2)C(=O)C1
|
[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N]
| 00
|
O=C([O-])C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
|
[O][=C][Branch1][C][O-1][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S]
| 00
|
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1
|
[C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S]
| 00
|
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1
|
[C][C][=N][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring1][#C]
| 00
|
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1
|
[C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N]
| 00
|
Clc1ccccc1N1CCNCC1
|
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1]
| 00
|
c1ccc(N2CCNCC2)cc1
|
[C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N]
| 00
|
COc1ccccc1N1CCNCC1
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1]
| 00
|
OCC(O)CN1CCN(c2ccccc2)CC1
|
[O][C][C][Branch1][C][O][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
| 00
|
Clc1cccc(N2CCNCC2)c1
|
[Cl][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N]
| 00
|
ClCCCN1CCN(c2cccc(Cl)c2)CC1
|
[Cl][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N]
| 00
|
CC(=O)N1CCN(c2ccc(O)cc2)CC1
|
[C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N]
| 00
|
Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
|
[C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C]
| 00
|
Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C
|
[C][C][=C][Branch1][=C][N][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C]
| 00
|
Cc1cc(=O)n(-c2ccccc2)n1C
|
[C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C]
| 00
|
Cc1c(I)c(=O)n(-c2ccccc2)n1C
|
[C][C][=C][Branch1][C][I][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C]
| 00
|
Cc1c(N)c(=O)n(-c2ccccc2)n1C
|
[C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C]
| 00
|
Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C
|
[C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C]
| 00
|
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
|
[C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C]
| 00
|
CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
|
[C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
|
[C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][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][Ring1][Branch1][C][C][C]
| 00
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
|
[C][C][Branch1][C][C][S][C@@H1][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][=Branch1][C][=O][N][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O]
| 00
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
|
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][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]
| 00
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]
|
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O-1]
| 00
|
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
|
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C@@H1][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][Ring1][Branch1][C][C][C]
| 00
|
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
|
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C@H1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
| 00
|
CC1=C(O)C(=O)OC1C
|
[C][C][=C][Branch1][C][O][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C]
| 00
|
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