smiles
stringlengths 19
139
| selfies
stringlengths 66
555
| target
int64 0
1
|
|---|---|---|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][C][#C][C][C][C][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=N][N]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCF)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch1][#C][C][=C][C][=C][C][Branch1][Branch1][C][#C][C][F][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][#Branch2][N]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCF)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][#C][C][C][F][=C][Ring1][O][N][=C][Ring2][Ring1][O][N]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCO)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][#C][C][C][O][=C][Ring1][O][N][=C][Ring2][Ring1][O][N]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCO)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][#C][C][C][C][C][O][=C][Ring1][=N][N][=C][Ring2][Ring1][=N][N]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCF)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][O][C][C][C][F][=C][Ring1][N][N][=C][Ring2][Ring1][N][N]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC(F)F)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][Branch1][C][F][F][=C][Ring1][N][N][=C][Ring2][Ring1][N][N]
| 1
|
COCC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F
|
[C][O][C][C][#C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][C][=C][Ring2][Ring1][Branch2][F]
| 1
|
COCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
|
[C][O][C][C][#C][C][=C][C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][O][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O][=C][C][=C][Ring2][Ring1][=Branch2][F]
| 1
|
COC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][O][C][/C][=C][/C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
COCC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][O][C][C][/C][=C][/C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
CC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][C][#C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
CC(C)C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][C][Branch1][C][C][C][#C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][O][C][C][#C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
COCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][O][C][C][C][#C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
C[C@@H](O)C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][C@@H1][Branch1][C][O][C][#C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
Cc1cc([C@]2(c3ccc(F)c(C#CCF)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
|
[C][C][=C][C][Branch2][Ring2][Ring2][C@][Branch2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch1][C][#C][C][F][=C][Ring1][O][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O][=C][C][=C][Ring2][Ring1][=Branch2][O][C][Branch1][C][F][F]
| 1
|
CCCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][C][C][C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CC(F)F)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][/C][=C][/C][C][Branch1][C][F][F][=C][Ring1][N][N][=C][Ring2][Ring1][N][N]
| 1
|
CCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][C][C][C][#C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCC(F)F)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O][N][=C][Ring2][Ring1][O][N]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCC=C(F)F)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][O][C][C][C][=C][Branch1][C][F][F][=C][Ring1][=C][N][=C][Ring2][Ring1][=C][N]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC=C(F)F)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][=C][Branch1][C][F][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=N][N]
| 1
|
CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
|
[C][C][C][C][#C][C][=C][C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][O][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O][=C][C][=C][Ring2][Ring1][=Branch2][F]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCF)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][/C][=C][/C][C][F][=C][Ring1][O][N][=C][Ring2][Ring1][O][N]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCCO)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][/C][=C][/C][C][C][O][=C][Ring1][N][N][=C][Ring2][Ring1][N][N]
| 1
|
CCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][C][C][#C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCF)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][#C][C][C][C][C][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=N][N]
| 1
|
CC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F
|
[C][C][#C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][C][=C][Ring2][Ring1][Branch2][F]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(CCCC#N)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][C][#N][=C][Ring1][O][N][=C][Ring2][Ring1][O][N]
| 1
|
COCCC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][O][C][C][C][/C][=C][/C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCO)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][/C][=C][/C][C][O][=C][Ring1][O][N][=C][Ring2][Ring1][O][N]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(CCCC(F)(F)F)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=N][N]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCC(F)F)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][N][N][=C][Ring2][Ring1][N][N]
| 1
|
Cc1cc([C@]2(c3ccc(F)c(OCC(F)F)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
|
[C][C][=C][C][Branch2][Ring2][#Branch1][C@][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=C][Ring2][Ring1][#Branch2][O][C][Branch1][C][F][F]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C(=O)CCCF)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][C][C][C][F][=C][Ring1][N][N][=C][Ring2][Ring1][N][N]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc([C@H](F)CCCF)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C@H1][Branch1][C][F][C][C][C][F][=C][Ring1][N][N][=C][Ring2][Ring1][N][N]
| 1
|
Cc1cc([C@]2(c3ccccc3)N=C(N)N(C)C2=O)ccc1OC(F)F
|
[C][C][=C][C][Branch2][Ring1][=Branch2][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][=N][=O][=C][C][=C][Ring2][Ring1][Ring2][O][C][Branch1][C][F][F]
| 1
|
CCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][C][C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
CCCCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][C][C][C][C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 1
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCCF)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][O][C][C][C][C][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=N][N]
| 1
|
CC[C@@H](C)Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 0
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCF)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch1][O][C][C][F][=C][Ring1][O][N][=C][Ring2][Ring1][O][N]
| 0
|
CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)F)cc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][=Branch1][N]
| 0
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC(F)(F)F)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][O][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=N][N]
| 0
|
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OC(F)F)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][#Branch2][N]
| 0
|
C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][#C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 0
|
CCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
[C][C][C][=C][C][=C][C][Branch2][Ring1][P][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2]
| 0
|
CN1C(=O)[C@](c2ccccc2)(c2ccc(OCCF)cc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#C][C][=C][C][=C][Branch1][Branch1][O][C][C][F][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][=Branch1][N]
| 0
|
CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)(F)F)cc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=C][Ring2][Ring1][#Branch1][N]
| 0
|
CN1C(=O)C(c2ccccc2)(c2ccc(Cl)cc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring1][N]
| 0
|
CN1C(=O)C(c2ccccc2)(c2cccc(Cl)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring1][N]
| 0
|
COc1ccc(C2(c3ccccc3)N=C(N)N(C)C2=O)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2]
| 0
|
CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][N]
| 0
|
COc1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Ring2]
| 0
|
CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
|
[C][C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F]
| 1
|
CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O)C(F)(F)F)c3)[C@@H]2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][NH2+1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][#C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][=C][C][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C@@H1][Ring2][Ring1][Branch2][O][=C][Ring2][Ring1][P]
| 1
|
CC(F)(F)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
|
[C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][NH2+1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][C][Br][=C][Ring1][=Branch2][C@@H1][Ring2][Ring1][C][O][=C][Ring2][Ring1][O]
| 0
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][=N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][Ring2][Ring1][O][O][=C][Ring2][Ring2][Ring2]
| 1
|
COC[C@@H](Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F
|
[C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F]
| 1
|
CC(C)(O)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][Branch2][Branch1][=N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][Ring2][Ring1][O][O][=C][Ring2][Ring2][Ring2]
| 1
|
CC(C)(CO)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][=C][C][=C][C][Branch2][Branch1][=N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][Ring2][Ring1][O][O][=C][Ring2][Ring2][Ring2]
| 1
|
C[C@@H](Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F
|
[C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F]
| 1
|
COCCOC[C@@H](Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F
|
[C][O][C][C][O][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F]
| 1
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCC(F)F)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C]
| 1
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCC(F)(F)F)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][P][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][Ring2][Ring1][#Branch1][O][=C][Ring2][Ring1][S]
| 1
|
CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1NC(C)=O
|
[C][C][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][C][=O]
| 1
|
CCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N
|
[C][C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N]
| 1
|
CCOC[C@H](Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F
|
[C][C][O][C][C@H1][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F]
| 1
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(OCC(F)(F)F)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C]
| 1
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCCF)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][O][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][Branch1][O][C][C][F][=C][Ring1][N][C][Ring2][Ring1][Branch1][O][=C][Ring2][Ring1][=C]
| 1
|
CC(C)Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N
|
[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N]
| 1
|
Nc1c(F)cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(OC(F)(F)F)c3)C2O)cc1OC(C(F)(F)F)C(F)(F)F
|
[N][C][=C][Branch1][C][F][C][=C][Branch2][Ring2][#Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring1][=C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
| 1
|
CCCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)ccc1N
|
[C][C][C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][=C][Ring2][Ring1][N][N]
| 1
|
CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1NC(=O)C[NH+](C)C
|
[C][C][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C]
| 1
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][P][O][=C][Ring2][Ring1][#Branch2]
| 1
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(Br)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][C][Br][=C][Ring1][=Branch2][C][Ring2][Ring1][C][O][=C][Ring2][Ring1][O]
| 1
|
CCCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N
|
[C][C][C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N]
| 1
|
CNC(=O)Oc1ccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)cc1Br
|
[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][O][C][=C][Ring2][Ring1][O][Br]
| 1
|
C[NH+](C)CC(=O)Nc1ccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc1F
|
[C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][N][F]
| 1
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCCC(F)(F)F)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][N][O][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C][Ring2][Ring1][Branch2][O][=C][Ring2][Ring1][P]
| 1
|
COC(Cc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F
|
[C][O][C][Branch2][Branch1][#Branch2][C][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F]
| 1
|
COCCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N
|
[C][O][C][C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N]
| 1
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(O)c(N)c(F)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][=Branch2][C][Ring2][Ring1][C][O][=C][Ring2][Ring1][O]
| 0
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(OC(F)(F)F)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][N][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][Ring2][Ring1][Branch1][O][=C][Ring2][Ring1][=C]
| 0
|
CCCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N
|
[C][C][C][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N]
| 0
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(CCC(F)(F)F)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][P][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][Ring2][Ring1][#Branch1][O][=C][Ring2][Ring1][S]
| 0
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(Br)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][P][O][=C][Ring2][Ring1][#Branch2]
| 0
|
CCCCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O
|
[C][C][C][C][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][O][=C][C][=C][Ring2][Ring1][O][O]
| 0
|
CCCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O
|
[C][C][C][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][O][=C][C][=C][Ring2][Ring1][O][O]
| 0
|
CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1
|
[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][P][O][=C][Ring2][Ring1][#Branch2]
| 0
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(F)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][P][O][=C][Ring2][Ring1][#Branch2]
| 0
|
CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O
|
[C][C][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][O][=C][C][=C][Ring2][Ring1][O][O]
| 0
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cccc(Br)c3)C2O)c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][S][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][S][O][=C][Ring2][Ring1][=Branch2]
| 0
|
CCCOc1cccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)c1
|
[C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][Ring2][Ring1][N]
| 0
|
CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cccc(Br)c3)C2O)c1
|
[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][S][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][S][O][=C][Ring2][Ring1][=Branch2]
| 0
|
CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N
|
[C][C][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N]
| 0
|
CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(CCO)c3)C2O)c1
|
[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][C][C][O][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][Ring2][Ring1][N]
| 0
|
CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccccc3)C2O)c1
|
[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][O][=C][Ring2][Ring1][Branch2]
| 0
|
CCCOCc1cccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)c1
|
[C][C][C][O][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][O][=C][Ring2][Ring1][O]
| 0
|
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