smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
O=C1c2ccccc2C(=O)N1CO
|
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][O]
| 00
|
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]
| 00
|
CCCCN1C(=O)c2ccccc2C1=O
|
[C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
| 00
|
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21
|
[O][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring1][=N]
| 00
|
O=C1c2ccccc2C(=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
|
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
| 00
|
COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
|
[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
| 00
|
CC(C)N1C(=O)c2ccccc2C1=O
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
| 00
|
O=C1c2ccccc2C(=O)N1CCl
|
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][Cl]
| 00
|
CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
|
[C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C]
| 00
|
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2
|
[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2]
| 00
|
CCC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
|
[C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C]
| 00
|
CC(=O)OC1C2(C)CCC(C2)C1(C)C
|
[C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Branch2][Branch1][C][C][C]
| 00
|
CNC1(C)C2CCC(C2)C1(C)C
|
[C][N][C][Branch1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2][Branch1][C][C][C]
| 00
|
CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C
|
[C][C][=Branch1][C][=O][O][C@@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C]
| 00
|
CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2
|
[C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2]
| 00
|
CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1O
|
[C][C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C@H1][Ring1][=Branch2][O]
| 00
|
C=C(C)C(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C]
| 00
|
CC12CCC(C1)C(C)(C)C2O
|
[C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][O]
| 00
|
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)CSC#N)C2
|
[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch1][#Branch2][O][C][=Branch1][C][=O][C][S][C][#N][C][Ring1][=C]
| 00
|
C1CNCCN1
|
[C][C][N][C][C][N][Ring1][=Branch1]
| 00
|
O=NN1CCNCC1
|
[O][=N][N][C][C][N][C][C][Ring1][=Branch1]
| 00
|
O=S(=O)([O-])CCN1CCN(CCO)CC1
|
[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2]
| 00
|
NCCCN1CCN(CCCN)CC1
|
[N][C][C][C][N][C][C][N][Branch1][Branch1][C][C][C][N][C][C][Ring1][#Branch2]
| 00
|
NCCN1CCNCC1
|
[N][C][C][N][C][C][N][C][C][Ring1][=Branch1]
| 00
|
OCCN1CCNCC1
|
[O][C][C][N][C][C][N][C][C][Ring1][=Branch1]
| 00
|
O=C(CCBr)N1CCN(C(=O)CCBr)CC1
|
[O][=C][Branch1][Ring2][C][C][Br][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][Br][C][C][Ring1][O]
| 00
|
CN1CCN(N)CC1
|
[C][N][C][C][N][Branch1][C][N][C][C][Ring1][#Branch1]
| 00
|
OCCN1CCN(CCO)CC1
|
[O][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2]
| 00
|
CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][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
|
O=NN1CCN(N=O)CC1
|
[O][=N][N][C][C][N][Branch1][Ring1][N][=O][C][C][Ring1][Branch2]
| 00
|
Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
|
[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O]
| 11
|
[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]
|
[O-1][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O-1]
| 11
|
Nc1ccc(Sc2ccc(N)cc2)cc1
|
[N][C][=C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][=C]
| 00
|
Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
|
[C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][O][C]
| 00
|
Oc1ccc(Sc2ccc(O)cc2)cc1
|
[O][C][=C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=C]
| 00
|
COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
|
[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][C][=C][C][=C][Branch1][N][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2]
| 00
|
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
|
[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O]
| 11
|
Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1
|
[Cl][C][=C][C][=C][Branch1][P][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=C][Ring1][S]
| 00
|
c1ccc(Sc2ccccc2)cc1
|
[C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
| 00
|
NCc1ccccc1Sc1ccccc1CO
|
[N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O]
| 00
|
COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC
|
[C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][O][C]
| 11
|
CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
|
[C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F]
| 00
|
CCC[N+]1(C)CCCC1
|
[C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1]
| 00
|
CC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
|
[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]
| 00
|
CC[N+]1(C)CCCC1
|
[C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1]
| 00
|
CCCC[N+]1(C)CCCC1
|
[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1]
| 00
|
CCCC[N+]1(C)CCCC1.N#CN=C=[N-]
|
[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[N][#C][N][=C][=N-1]
| 00
|
CCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
|
[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]
| 00
|
CC[N+]1(C)CCCC1.F[B-](F)(F)F
|
[C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F]
| 00
|
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]
| 00
|
CCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
|
[C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F]
| 00
|
CCCC[N+]1(C)CCCC1.F[B-](F)(F)F
|
[C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F]
| 00
|
Clc1ccc2cc3ccccc3cc2c1
|
[Cl][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C]
| 11
|
Brc1c2ccccc2cc2ccccc12
|
[Br][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
| 11
|
Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1
|
[C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][=C][C][Ring1][#Branch1][=C][C][Ring1][N][=C][Ring1][P]
| 00
|
O=C(O)c1c2ccccc2cc2ccccc12
|
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
| 00
|
Nc1ccc2cc3ccccc3cc2c1
|
[N][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C]
| 11
|
N#Cc1c2ccccc2cc2ccccc12
|
[N][#C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
| 11
|
O=Cc1c2ccccc2c(Cl)c2ccccc12
|
[O][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1]
| 00
|
Oc1cccc2cc3cccc(O)c3c(O)c12
|
[O][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][S][Ring1][N]
| 00
|
Brc1c2ccccc2c(Br)c2ccccc12
|
[Br][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1]
| 11
|
OCc1c2ccccc2cc2ccccc12
|
[O][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
| 00
|
c1ccc2cc3ccccc3cc2c1
|
[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C]
| 00
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
|
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
| 00
|
COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl
|
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring2][Ring1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
| 11
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
|
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
| 00
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-]
|
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][=O][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
| 00
|
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
|
[C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
| 00
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F
|
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F]
| 00
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
|
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
| 00
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
|
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
| 11
|
COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
|
[C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][C][#N][N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][#C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
| 00
|
CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
|
[C][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
| 00
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
|
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
| 00
|
Cc1cc(=O)oc2cc(O)cc(O)c12
|
[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=N][Ring1][Branch2]
| 00
|
CCN(CC)c1ccc2c(C)cc(=O)oc2c1
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N]
| 11
|
Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12
|
[C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][O][C][=C][C][Branch1][S][O][P][=Branch1][C][=O][Branch1][Branch1][O][C][C][Cl][O][C][C][Cl][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][P]
| 00
|
O=c1ccc2ccccc2o1
|
[O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]
| 00
|
CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][=N]
| 00
|
COc1cc(OC)c2ccc(=O)oc2c1
|
[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][=N]
| 00
|
Cc1cc(=O)oc2cc(N(C)C)ccc12
|
[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=C][Ring1][=Branch2]
| 11
|
CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl
|
[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][#Branch2][C][C][N][Branch1][Ring1][C][C][C][C][C][=Branch1][C][=O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1][Cl]
| 00
|
Cc1cc(=O)oc2cc(O)ccc12
|
[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][N][Ring1][#Branch1]
| 11
|
C#CCOc1ccc2c(C)cc(=O)oc2c1
|
[C][#C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N]
| 00
|
Cc1ccc2oc(=O)ccc2c1
|
[C][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O]
| 00
|
C(=C/c1ccccc1)\c1ccccc1
|
[C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2]
| 00
|
CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1
|
[C][C][/C][=Branch2][Ring1][=Branch2][=C][Branch1][Ring1][/C][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O]
| 00
|
CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1
|
[C][C][C][=Branch1][P][=C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 11
|
CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
|
[C][C][/C][=Branch1][P][=C][Branch1][Ring1][/C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 11
|
CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1
|
[C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
| 00
|
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
|
[N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1]
| 00
|
C(=C\c1ccccc1)\c1ccccc1
|
[C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1
|
[C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][N][/C][Branch1][Ring1][C][C][=C][Branch1][Ring1][\C][C][C][=C][C][=C][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch1]
| 11
|
CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
|
[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][P]
| 00
|
Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
|
[O][C][=C][C][=C][Branch1][P][/C][=C][/C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][S]
| 00
|
Cc1nc(C)c(C)nc1C
|
[C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C]
| 00
|
Cc1cnc(C)c(C)n1
|
[C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=N][Ring1][Branch2]
| 00
|
CCc1nccnc1C
|
[C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C]
| 00
|
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