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bace_regression

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bace_regression / bace_regression_train.csv
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smiles,selfies,target
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],1.0652487012274192
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],1.1738764616954078
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],1.1738764616954078
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],1.1738764616954078
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],1.1738764616954078
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],1.1738764616954078
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],1.1738764616954078
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],1.1150152943973235
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],1.089173864334595
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],0.9500987346089813
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],0.9500987346089813
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],0.9500987346089813
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],0.9500987346089813
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],0.9500987346089813
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],0.9500987346089813
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],0.9500987346089813
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],0.9500987346089813
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],0.8191972885217734
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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],0.8191972885217734
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],0.8191972885217734
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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],0.8191972885217734
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],0.8191972885217734
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],0.7263214535463627
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],0.7263214535463627
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],0.7263214535463627
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],0.7263214535463627
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],0.7183494470066615
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],0.6542811747572389
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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],0.6542811747572389
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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],0.5456534142892503
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],0.5025437264599362
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],0.5025437264599362
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],0.5025437264599362
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],0.4645181896854401
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],0.4645181896854401
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],0.4305034476708125
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],0.39973315717589547
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],0.37164228037272834
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],0.2591941029737626
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],0.20672572058438607
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],0.20672572058438607
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],0.12202349491008008
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],-0.2788548243391552
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],-0.38231658838348137
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],-0.4260766532627658
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],-0.5746724585281986
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],-0.6086875722293329
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],-0.6781345199217306
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],-0.7079566381372591
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],-0.7145359353351857
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],1.6934717486335766
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],0.660803380907688
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],-0.4145040451923351
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],1.6934717486335766
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],1.6934717486335766
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],1.6934717486335766
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],1.6934717486335766
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],1.5625703025463686
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],1.469694095884451
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],1.3387926497972433
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],1.3387926497972433
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],1.2459171121710382
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],0.8912375673108965
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],0.7983617323354864
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],0.7603361955609902
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],0.7029729992234673
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],0.7029729992234673
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],0.6955511630514456
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],0.6882959167718665
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],0.6416188561855499
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],0.6235108842623218
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],0.6235108842623218
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],0.617693693078374
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],0.5954200074591547
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],0.5900834812660749
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],0.5233797286700317
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],0.510717410098342
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],0.4305034476708125
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],0.37164228037272834
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],0.34580085030999974
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],0.34580085030999974
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],0.34580085030999974
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],0.32187568720282383
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],0.29960200158360456
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],0.22328539519400356
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],0.07582427449717817
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],0.026058053013780426
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],0.008117786042516555
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],-0.15328953275852042
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],-0.18357811754034953
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],-0.22426961295504158
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],-0.26790992044176687
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],-0.3096247431475655
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],-0.3436398568486998
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],-0.3436398568486998
CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(CO)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][Branch1][P][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2][C][Ring2][Ring1][C][O][=C][Ring2][Ring1][O],-0.371730733651867
CC(C)Oc1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1,[C][C][Branch1][C][C][O][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],-0.42149732682177143
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccccc3)C2O)c1,[C][C][Branch1][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],-0.46861743772444725
CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)cc3)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][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][S][O][=C][Ring2][Ring1][=Branch2],-0.5026321797390748
CCCOc1cccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)c1,[C][C][C][O][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],-0.5817681769589677
COc1ccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)cc1Br,[C][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],-0.6452746822216912
O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2cc(Cl)cc(Cl)c2)C1,[O][=S][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][C][O][C][Branch1][P][NH2+1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][O],-0.776176128308899
O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2ccccc2)C1,[O][=S][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][C][O][C][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2],-1.665469325109548
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][C][C][Ring1][S],0.6742571687274095
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NO)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][Ring1][N][O][C][C][Ring2][Ring1][C],0.9666584092185988
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(O)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][C][O][C][C][Ring1][P],0.8912375673108965
CSC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,[C][S][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][C],0.8912375673108965
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(C(F)(F)F)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring2],0.7884269980268558
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(CO)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][Ring1][C][O][C][C][Ring2][Ring1][C],0.7428811281559801
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(F)cc(C(C)(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.6812001240037965
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][C][C][C][Ring1][#C],0.6742571687274095
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(C)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][C][C][C][C][Ring1][P],0.660803380907688
COc1cc(C(C)(C)C)cc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,[C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring2][O][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring2][C],0.5148831237943332
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(NS(C)(=O)=O)cc(C(C)(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][C][C][C][C][C][Ring2][Ring1][Branch1],0.4539323349538257
CONC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,[C][O][N][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][C],0.4305034476708125
C=C(C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,[C][=C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][O][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C],0.4305034476708125
CCC(C)(C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][O][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C],0.34580085030999974
COC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,[C][O][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][C],0.32187568720282383
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)=O)cc(C(C)(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1],0.27876599937350915
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C#N)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.26688110029988704
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(O)cc(C(C)(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.2591941029737626
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(Br)cc(C(C)(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.25168573818290874
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C)cc(C(C)(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.24074083428552043
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(S(C)(=O)=O)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][Ring2],0.19097424111561595
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NC=O)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][Ring2][N][C][=O][C][C][Ring2][Ring1][Ring1],0.19097424111561595
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(I)cc(C(C)(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][I][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.1715831330328801
COC(=O)NC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,[C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][C],0.14786455328630124
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(N(O)C(C)=O)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][#Branch2][N][Branch1][C][O][C][Branch1][C][C][=O][C][C][Ring2][Ring1][Branch1],0.14786455328630124
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)CO)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.12202349491008008
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(N)cc(C(C)(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][N][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P],0.057012700016175574
CC(=O)NC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,[C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][C],0.026058053013780426
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(C#N)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][Ring1][C][#N][C][C][Ring2][Ring1][C],-0.0004918858686151791
C/C=C(\C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,[C][/C][=C][Branch1][C][\C][C][=C][C][=C][C][Branch2][Ring2][O][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C],-0.0004918858686151791
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NS(C)(=O)=O)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][Branch1],-0.017051560478232655
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][C][C][C][Ring1][#C],-0.025023567017933828
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(I)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][=N],-0.06217289002079876
CCc1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,[C][C][C][=C][C][=C][C][Branch2][Ring2][O][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C],-0.19307433610800664
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(S(C)(=O)=O)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][C][C][C][C][Ring1][S],-0.20681454555003145
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(CC(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][C][C][Ring1][S],-0.24483971063802085
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(CC(C)(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P],-0.5523987729089793
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C#N)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][C][C][C][Ring1][=C],-0.901912247008157
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccc(Br)c(C(C)(C)C)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P],-0.9364473501326019
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(CCO)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring2][Ring1][Ring1],-1.0562425803783781
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccccc2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N],-1.0562425803783781
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][NH2+1][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.3976541887818341
CC(=O)NC(Cc1ccc(C)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.9204942989262204
CC(=O)NC(Cc1cccc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.9172494757200031
C#Cc1cc(F)cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1,[C][#C][C][=C][C][Branch1][C][F][=C][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C][=C][Ring2][Ring2][Branch1],1.7100317949297008
CC(=O)NC(Cc1ccc(F)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.6934717486335766
CC(=O)NC(Cc1ccc(F)c(OC(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.677720640851314
CC(=O)NC(Cc1cccc(C(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.6346109530219992
CC(=O)NC(Cc1ccc(F)c(C#N)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.6346109530219992
C#Cc1ccc(F)c(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1,[C][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C][=C][Ring2][Ring2][Branch1],1.5735155781302645
C#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1,[C][#C][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C][=C][Ring2][Ring2][Ring2],1.5221624039365267
CC(=O)NC(Cc1ccccc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.5037095069347912
COc1ccc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1F,[C][O][C][=C][C][=C][Branch2][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C][C][=C][Ring2][Ring2][C][F],1.5037095069347912
C#Cc1cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F,[C][#C][C][=C][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C][=C][C][=C][Ring2][Ring2][Ring2][F],1.4948634424052003
CC(=O)NC(Cc1ccc(F)c(C)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.469694095884451
COc1cc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F,[C][O][C][=C][C][Branch2][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C][=C][C][=C][Ring2][Ring2][C][F],1.4316689307964618
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][Ring1][P],1.3976541887818341
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.349737925381139
CC(=O)NC(Cc1ccc(F)cc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.3129519631075282
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.2936716919411846
CC(=O)NC(Cc1ccc(Cl)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.2340317670736078
CC(=O)NC(Cc1ccc(F)c(C(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.1431061712004909
C#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1F,[C][#C][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C][=C][Ring2][Ring2][Ring2][F],1.1431061712004909
CC(=O)NC(Cc1ccc(OC(F)(F)F)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.0652487012274192
CC#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1,[C][C][#C][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C][=C][Ring2][Ring2][Ring2],1.0429750156081998
COc1ccc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1OC,[C][O][C][=C][C][=C][Branch2][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C][C][=C][Ring2][Ring2][C][O][C],0.9805464755531131
CC(=O)NC(Cc1ccc(OC(F)F)c(OC(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][=C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],0.7675914418405687
CC(=O)NC(Cc1ccc(C(F)(F)F)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],0.6955511630514456
C#Cc1ccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1,[C][#C][C][=C][C][=C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C][C][=C][Ring2][Ring2][Ring2],0.6742571687274095
CCc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccccc1)NC(C)=O)CC1(CCC1)O2,[C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring1][#Branch2],0.46095081692843753
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(Cl)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=C],-0.29867983925017716
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncccc21,[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],-0.8500560322958292
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1,[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N],1.1150152943973235
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H](C(F)(F)F)[C@@H]1F,[C][C@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Ring2][Ring1][=N][F],1.089173864334595
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1,[N][#C][C][=C][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][C@][Branch1][Ring1][C][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring1][=N][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=N],0.9666584092185988
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F,[C][C@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][=Branch2][Branch1][C][F][F],0.9049778510902229
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1F,[C][C@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C][C@@H1][Ring2][Ring1][=Branch2][F],0.8414713458274995
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H](C(F)(F)F)[C@@H]1F,[C][C@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Ring2][Ring1][=N][F],0.7263214535463627
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OCC3(F)F)c2)nc1,[N][#C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][C@@][Branch1][Ring1][C][F][N][=C][Branch1][C][N][O][C][C][Ring1][=Branch2][Branch1][C][F][F][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][O],0.660803380907688
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=N1,[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C][O][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2],0.647865642634303
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOC(N)=N3)c2)nc1,[N][#C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C@][Branch1][=Branch1][C][Branch1][C][F][F][C][C][O][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2],0.6294347494737823
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OC[C@@H]3F)c2)nc1,[N][#C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][P][C@@][Branch1][Ring1][C][F][N][=C][Branch1][C][N][O][C][C@@H1][Ring1][=Branch2][F][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2],0.5148831237943332
CCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1,[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C@@][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2],0.2336451158547514
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@H]1F,[C][C@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C][C@H1][Ring2][Ring1][=Branch2][F],-0.04413219335534045
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@H](C(F)(F)F)OC(N)=N1,[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N],-0.23099565198593608
Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(C2(C)N=C(N)OCC2(F)F)c1,[C][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P],1.0025671169983579
CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][Branch2][Branch1][C][F][F],0.8653965089346753
CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F,[C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][=Branch2][Branch1][C][F][F],0.8653965089346753
C#Cc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)nc1,[C][#C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2],0.7983617323354864
CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1,[C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring1][P][F][C][C][O][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2],0.7344950628474675
CC1(c2cc(NC(=O)c3ccc(OC(F)(F)C(F)F)cn3)ccc2F)N=C(N)OCC1(F)F,[C][C][Branch2][Ring2][#Branch2][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][=N][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][=C][Branch1][C][F][F],0.7105698997402915
COc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)nc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2],0.6478879438247236
CC1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F,[C][C][Branch2][Ring2][=Branch1][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][N][Branch1][C][F][F],0.6119796820687722
CC1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)OCC1(F)F,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][Branch2][Branch1][C][F][F],0.5646497169642377
Cc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)nc1,[C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2],0.4754630935828284
CC1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F,[C][C][Branch2][Ring2][#Branch1][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][=N][Branch1][C][F][F],0.40565702238735596
CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOC(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][O][C][Branch1][C][N][=N][Ring2][Ring1][Branch2],0.32886896883226024
CC1(c2cc(NC(=O)c3ccccn3)ccc2F)N=C(N)OCC1(F)F,[C][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][#Branch1][Branch1][C][F][F],0.08234655498492824
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][P],1.469694095884451
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(I)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][=C][Ring2][Ring1][S],1.3976541887818341
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1],1.1431061712004909
CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][=C],0.22328539519400356
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][P],-0.7837730288257232
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OC)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][Branch2][/C][Branch1][C][C][=N][\O][C][=C][Ring2][Ring2][Branch1],1.9172494757200031
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)O)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][Ring2][Ring2][Ring1],1.6934717486335766
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\O)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][#Branch1][/C][Branch1][C][C][=N][\O][=C][Ring2][Ring2][Ring2],1.5625703025463686
CCCN(CCC)C(=O)c1cc(C(C)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1],1.469694095884451
C=CCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1,[C][=C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][=C][Ring2][Ring2][=Branch2],1.1738764616954078
CCCN(CCC)C(=O)c1cc(CCO)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring2][C][C][O][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1],1.1738764616954078
CCCN(CCC)C(=O)c1cc(CC(C)O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][O][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring2],1.0221390133981045
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][P],0.9500987346089813
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)NC(C)=O)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][O][C][Branch1][C][C][N][C][Branch1][C][C][=O][=C][Ring2][Ring2][=Branch1],0.9500987346089813
CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][S],0.80861150812746
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)O)cc(N(C)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#C][=C][Ring2][Ring2][#Branch1],0.7029729992234673
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OCC(C)C)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][/C][Branch1][C][C][=N][\O][C][C][Branch1][C][C][C][=C][Ring2][Ring2][Branch2],0.6235108842623218
CCCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1,[C][C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][=Branch1],0.6008458127512191
CO/N=C(\C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1,[C][O][/N][=C][Branch1][C][\C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][=Branch1],0.5954200074591547
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][=C][Ring2][Ring2][Ring2],0.5233797286700317
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(C)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][=N][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][/C][Branch1][C][C][=N][\O][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][S][=C][Ring2][Ring2][Branch2],0.5191034010695537
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)[NH3+])c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=Branch1][C][Branch1][C][C][NH3+1][=C][Ring2][Ring2][Ring1],0.36367027383302714
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(C)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#C][=C][Ring2][Ring2][#Branch1],0.3610564256411139
C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1,[C][=C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][=Branch1],0.2974567757397327
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCC(C)C)cc(N(C)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][=Branch1][Ring2][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][/C][Branch1][C][C][=N][\O][C][C][Branch1][C][C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring2][N],0.25354632649971065
CCCN(CCC)C(=O)c1cc(CC(COC)OC)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][C][Branch1][Ring2][C][O][C][O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][#Branch1],-0.5366472934402092
COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][C],0.7263214535463627
COc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@@][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N][C],1.1738764616954078
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)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][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=N][N],1.1738764616954078
COc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O][C],0.9500987346089813
COc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O],0.8191972885217734
CN1C(=O)[C@@](c2ccc(OCCF)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch1][#C][C][=C][C][=C][Branch1][Branch1][O][C][C][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=N][N],0.8191972885217734
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1Cl,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][Cl],0.7603361955609902
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F],0.7263214535463627
CCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC,[C][C][O][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=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],0.6542811747572389
CCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC,[C][C][C][O][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=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],0.6542811747572389
CCCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC,[C][C][C][C][O][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=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],0.6542811747572389
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1F,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][F],0.6542811747572389
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC(C)C,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][C],0.5954200074591547
CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=C][N],0.5954200074591547
CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=C][N],0.5954200074591547
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][O][C],0.4645181896854401
COc1ccc(C2(c3ccc(C)c(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C,[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O][C],0.34580085030999974
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C#N,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][C][#N],0.29960200158360456
COc1ncccc1-c1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N(C)C2=O)c1,[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=Branch2],-0.10175415783904539
COc1ccc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N][C],-0.1256793209462213
COc1ccc(C2(c3ccc(C#N)c(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N][C],-0.1637048577207174
COc1ccc(-c2cccc(C3(c4ccc(OC(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)cn1,[C][O][C][=C][C][=C][Branch2][Branch1][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=Branch2][C][=N][Ring2][Ring1][#C],-0.2788548243391552
CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C@][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N],0.8912375673108965
CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C@][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N],0.45047951597828395
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(Cl)cc(Cl)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N],0.8414713458274995
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(OC(F)F)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring1][S][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][O][N],0.8414713458274995
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(Cl)ccc4F)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N],0.7603361955609902
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N],0.7344950628474675
COc1ccc(F)c(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch2],0.5954200074591547
COc1cc(F)cc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,[C][O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch2],0.5900834812660749
COc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch2],0.555011737162806
CCOc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,[C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch2],0.5456534142892503
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(C(F)(F)F)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring1][S][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][O][N],0.5277130729806848
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(F)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N],0.43374827087702983
CCN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N,[C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N],0.12202349491008008
CSc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,[C][S][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch2],0.03164026398799511
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccccc4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N],-0.05864447000973136
CC1(C)CC2(N=C(N)N(CC(F)(F)F)C2=O)c2cc(-c3cccc(Cl)c3)ccc2O1,[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][Ring2][Ring1][=N],-0.15009830674661404
COc1ccccc1-c1ccc2c(c1)C1(CC(C)(C)O2)N=C(N)N(C)C1=O,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O],-0.48417891105083266
CC(C)Oc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch2],-0.6525710370289455
COc1ccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch2],-0.9500528603844854
Cc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1,[C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-1.2294455191540528
CCSc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,[C][C][S][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-1.0257952111207531
CCOc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,[C][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-1.0626357369735924
CCCc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,[C][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-1.0870128708732951
CCCOc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,[C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-1.1648703408463668
COc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-1.171715096547601
CSc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,[C][S][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-1.184984602197146
Cn1c(N)nc(C2CC2c2ccc(-c3cccc(CC#N)c3)cc2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][=N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][C][=C][Ring1][#C][=C][C][Ring2][Ring1][=Branch2][=O],-1.2895629125085375
CCc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,[C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-1.327936570865501
COCc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,[C][O][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-1.3428918978362505
Cn1c(N)nc(C2CC2c2ccc(-c3cccc(CCO)c3)cc2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][=N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][Branch1][Ring2][C][C][O][=C][Ring1][=Branch2][C][=C][Ring1][#C][=C][C][Ring2][Ring1][=Branch2][=O],-1.3455380084169724
Cn1c(N)nc(C2CC2c2ccc(-c3ccccc3)cc2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][=Branch1][=O],-1.3597170309491757
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C],-1.4989183854125716
CC(C)Oc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-1.6006842926000036
Cn1c(N)nc(C2CC2c2ccc(-c3cccc(C(N)=O)c3)cc2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][#C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring1][#C][=C][C][Ring2][Ring1][=Branch2][=O],-1.6341606095405732
CC(=O)Nc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-1.6844656277845356
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],-1.8557751954934893
CCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cc(C#N)ccc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring2][Branch1],0.9841138483101157
CCCCN(CCCC)C(=O)n1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][P],0.45047951597828395
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],1.2710857153187727
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(F)ccc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring2][Ring2],1.089173864334595
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(Cl)ccc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring2][Ring2],0.8191972885217734
CCCCN(CCCC)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],0.6882959167718665
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccc(F)cc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring2][Ring2],0.5646497169642377
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(=O)[O-])ccc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring2][Ring2][=Branch1],0.5456534142892503
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccc(C#N)cc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring2][Ring2][Branch1],0.37164228037272834
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(F)(F)F)ccc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring2][#Branch1],0.27876599937350915
CCCCNC(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,[C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],0.22328539519400356
CCCN(CCC)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][P],0.14786455328630124
CCCCOC(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,[C][C][C][C][O][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],-0.3436398568486998
CCN(CC)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][P],-0.4437710124409907
CCCCS(=O)(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][P],-0.6781345199217306
CCCCn1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,[C][C][C][C][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][P],-1.4872379139178058
COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O][Ring2][Ring1][Branch2],0.09809833180290416
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1],0.34580085030999974
COc1ccc(F)c(-c2ccc3c(c2)C2(COC(N)=N2)c2cc(OC)ccc2O3)c1,[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][Ring2][Ring1][C][=C][Ring2][Ring1][N],-0.2156599410439105
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC)c3F)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][=C][C][=C][Ring1][#C][O][Ring2][Ring1][=Branch2],-0.2788548243391552
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3F)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O][Ring2][Ring1][Branch2],-0.36355705001346117
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1],-0.36630455667329587
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3F)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O][Ring2][Ring1][Branch2],-0.4564333310126797
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(C)c3)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1],-0.47843085355718884
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(C)cc3)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1],-0.4990251108631236
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1],-0.5398594825711112
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=C][C][=C][Ring1][P][O][Ring2][Ring1][O],-0.6406293442570518
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)c(C)cc3F)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][F][=C][C][=C][Ring1][#C][O][Ring2][Ring1][=Branch2],-0.6893917148223102
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3Cl)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1],-0.824622267993992
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(OC(F)(F)F)cc3)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][C][=C][Ring1][P][O][Ring2][Ring1][O],-0.836316194540311
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3C)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1],-0.942013875936221
CCOc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1,[C][C][O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O],1.5625703025463686
CC(C)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1,[C][C][Branch1][C][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O],1.3976541887818341
CCCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1,[C][C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O],1.3387926497972433
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][=Branch1][=Branch1][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][/C][Branch1][C][C][=N][\O][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring2][=N],1.2078912037100353
CO/N=C(\C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1,[C][O][/N][=C][Branch1][C][\C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O],1.1738764616954078
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(c3ccccc3)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][=N][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][P][=C][Ring2][Ring2][=Branch2],1.1431061712004909
CCS(=O)(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1,[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O],1.0652487012274192
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][=Branch1][Branch1][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring2][N],1.0025671169983579
CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][S],0.9049778510902229
Cc1c(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cccc1N(c1ccccc1)S(C)(=O)=O,[C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],0.8653965089346753
C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1,[C][=C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O],0.8532124022229078
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N/OCC(C)C)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][=Branch1][N][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][/C][Branch1][C][C][=N][/O][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][P],0.14518551128105808
Cc1ccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc1N(c1ccccc1)S(C)(=O)=O,[C][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],-0.2894406790707696
Cc1ccc(N(c2ccccc2)S(C)(=O)=O)cc1C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(F)(F)F)c1,[C][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],-0.7145359353351857
N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,[N][#C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],-0.03280311428430374
CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCO)c(N)n2)cc1,[C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][Branch1][C][N][=N][Ring1][O][C][=C][Ring2][Ring1][=C],0.39973315717589547
CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1,[C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][N][C][C][O][C][Branch1][C][N][=N][Ring1][O][C][=C][Ring2][Ring1][=C],0.2591941029737626
CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1,[C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][Branch1][=Branch1][N][C][C][C][O][C][Branch1][C][N][=N][Ring1][N][C][=C][Ring2][Ring1][#C],0.17595580177597578
CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,[C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],-0.11986212976227341
C=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1,[C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],-0.14252720127337618
CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,[C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],-0.35799082155904793
CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,[C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],-0.47454130293590774
CC(C)NC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],-0.4990251108631236
CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],-0.5746724585281986
COc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],-0.6021649943923771
CCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1,[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],-0.6675487395274171
CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1,[C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],-0.6675487395274171
Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccccc2)n1,[N][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2],-0.8451271718636407
CC(C)Oc1cc(C[N@H+]2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O,[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring2][#Branch1][C][N@H1+1][C][C][C@@][Branch1][=Branch1][C][C@@H1][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][N][O],0.4305034476708125
CC(C)Oc1cccc(C[N@H+]2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N@H1+1][C][C][C@@][Branch1][=Branch1][C][C@@H1][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][N],-0.595508460738294
CC1CC2(CC[NH+]1Cc1ccc(O)cc1)CN(C)S(=O)(=O)N2c1cccc(F)c1,[C][C][C][C][Branch2][Ring1][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],0.10983938819831253
CCOc1cc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O,[C][C][O][C][=C][C][Branch2][Ring2][#Branch1][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][N][O],-0.371730733651867
CC(C)Oc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O],-0.39757216371459553
CC1CC2(CC[NH+]1Cc1ccc(O)c(Cl)c1)CN(C)S(=O)(=O)N2c1cccc(F)c1,[C][C][C][C][Branch2][Ring1][Branch1][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],-0.4646070146510861
CCN1CC2(CC[NH+](Cc3cccc(OC(C)C)c3)C(C)C2)N(c2cccc(F)c2)S1(=O)=O,[C][C][N][C][C][Branch2][Ring1][S][C][C][NH1+1][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][Ring2][Ring1][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring2][Ring1][=N][=Branch1][C][=O][=O],-0.48417891105083266
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(C(C)C)S(=O)(=O)N3c2cccc(F)c2)c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][=C],-0.5817681769589677
CC(=O)Nc1ccc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][#Branch1][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N],-0.9121620228001313
CCOc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1,[C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O],-1.0396829057687607
CC(C)COc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1,[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O],-1.0928300620572438
CC1CC2(CC[NH+]1Cc1ccccc1)CNS(=O)(=O)N2c1cccc(F)c1,[C][C][C][C][Branch1][#C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],-1.2942305516635972
CCCOc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1,[C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O],-1.3265420774284924
COc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O],-1.7973477120117876
CO[C@H](C)C(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C@H1][Branch1][C][O][C][NH2+1][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.3668835266004105
COCC(=O)NC(Cc1cc(F)cc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][C][F][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][N][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.7100317949297008
CC(O)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.5417347463600817
CC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.4948634424052003
COCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.461722832717764
COCC(=O)NC(Cc1cccc(-c2nc(C)cs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][N][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.3553526960933675
CCOCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.3553526960933675
COCC(=O)NC(Cc1ccc(F)c(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][N][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.333456495290671
CO[C@@H](C)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.279931854185666
COCC(=O)NC(Cc1cc(-c2nccs2)ccc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][O][F][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.1904357646185184
COC(OC)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.180398667845857
CCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.1431061712004909
CCOC(C)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.0221390133981045
COCC(=O)NC(Cc1cccc(-c2nccs2)c1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][F][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],0.541074013510955
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N(c2ccccc2)S(C)(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O],1.5625703025463686
C[C@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C@H1][Branch2][Branch1][=Branch1][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],1.0429750156081998
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2cccc(C#N)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][O][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],1.2459171121710382
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(Cl)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][#Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],1.1738764616954078
COc1ccc(N(c2cccc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]C(C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)cc1,[C][O][C][=C][C][=C][Branch2][Branch1][P][N][Branch2][Branch1][Branch1][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring2][O],1.1431061712004909
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][=N][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],1.1431061712004909
COc1cccc(N(c2cccc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]C(C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][P][N][Branch2][Branch1][Branch1][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O],0.9841138483101157
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0.9500987346089813
COc1ccccc1N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)c1)S(C)(=O)=O,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Branch1][Branch1][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O],0.3558908009039582
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C#N)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][O][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0.22328539519400356
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2C#N)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0.0652384941028647
CC(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)c1,[C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S],-0.39757216371459553
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(Nc2ccccc2)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Ring2][O][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-0.9070778717453127
CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][#Branch2][C][NH2+1][C@H1][C][S][=Branch1][C][=O][C][C@@H1][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@@H1][Ring2][Ring1][#Branch2][O][=C][Ring2][Ring2][Ring1],1.6934717486335766
COC[C@@H](Oc1cc(C[C@@H]2CS(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F,[C][O][C][C@@H1][Branch2][Branch1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][C][C@@H1][C][S][=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][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F],1.469694095884451
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)CC(Cc3cc(F)c(N)c(OC(CO)C(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][C][C][Branch2][Ring1][S][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][Ring2][Ring1][Branch2][O][=C][Ring2][Ring1][P],1.2890260566273382
CC(C)(C)c1cccc(C[NH2+]C2CS(=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][=C][C][NH2+1][C][C][S][=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][#C],1.2459163687980248
COCC(Oc1cc(CC2CS(=O)CC([NH2+]C(C)c3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Branch2][NH2+1][C][Branch1][C][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],1.1738764616954078
COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(C(C)(C)C)ccc3F)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][Branch2][O][C][=C][C][Branch2][Ring2][#Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][NH2+1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][F][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F],1.1738764616954078
COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)CO)c3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][Branch2][O][C][=C][C][Branch2][Ring2][#Branch1][C][C][C][S][=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][O][=C][Ring1][O][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F],1.1150152943973235
COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)O)c3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=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][O][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F],1.089173864334595
COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][Ring2][O][C][=C][C][Branch2][Ring2][Ring1][C][C][C][S][=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][C][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][O][N][C][Branch1][C][F][Branch1][C][F][F],0.9841138483101157
COc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N,[C][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=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][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N],0.7884269980268558
COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(OC(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][Branch1][O][C][=C][C][Branch2][Ring2][Ring2][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][NH2+1][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F],0.5025437264599362
COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(OC(F)(F)F)c3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][Branch2][O][C][=C][C][Branch2][Ring2][#Branch1][C][C][C][S][=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][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F],0.18791414610338347
CC(C)(C)c1cccc(C[NH2+]C2CS(=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][Ring2][C][NH2+1][C][C][S][=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][Ring1][P][O][=C][Ring2][Ring1][#Branch2],-0.10790385977216667
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2],1.5625703025463686
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][#Branch2],1.3387926497972433
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1OC,[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2][O][C],0.9841138483101157
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1C,[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2][C],0.9049778510902229
CCCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1,[C][C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2],0.8780584558198576
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N3CCCCS3(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][=C][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][/C][Branch1][C][C][=N][\O][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][C][=C][Ring2][Ring2][#Branch2],0.7428811281559801
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)O)cc(N3CCCCS3(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][P][=C][Ring2][Ring2][=Branch2],0.7029729992234673
CO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1,[C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2],0.6416188561855499
COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][=C][=C][Ring2][Ring2][=Branch1],0.5277130729806848
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N3CCCCS3(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][P][=C][Ring2][Ring2][=Branch2],0.4645181896854401
C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1,[C][=C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2],0.3968116268934769
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCC(C)C)cc(N3CCCCS3(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][=Branch1][Ring2][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][/C][Branch1][C][C][=N][\O][C][C][Branch1][C][C][C][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring2][=C],-0.038894981796934146
CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],1.1738764616954078
CCCCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],1.1738764616954078
CC(C)CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][Branch1][C][C][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],1.0221390133981045
CC(C)Cn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],0.9500987346089813
CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch2][Ring1][Ring2][C][C][=N][N][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][O][N][=C][Ring2][Ring1][=C][N],0.9500987346089813
CCC(CC)Cn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][C][Branch1][Ring1][C][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],0.9500987346089813
CCn1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][N][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O][C][=N][Ring2][Ring1][O],0.8191972885217734
CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CC(F)(F)F)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2][N][=C][Ring2][Ring1][=N][N],0.8191972885217734
CC(C)n1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][Branch1][C][C][N][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O][C][=N][Ring2][Ring1][O],0.7263214535463627
CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CCF)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch1][=N][C][C][=N][N][Branch1][Ring2][C][C][F][C][=Ring1][Branch2][N][=C][Ring2][Ring1][O][N],0.6542811747572389
CCn1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,[C][C][N][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],-0.5301247156032534
CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1,[C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O],1.808622086938522
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][Ring1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][C][O][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring2][#Branch1][=O],1.954871286610582
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(NC(C)=O)(C(C)CC)C2=O)C1,[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][P][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][Branch1][#Branch1][C][Branch1][C][C][C][C][C][Ring1][=N][=O][C][Ring2][Ring2][O],1.6087695229592707
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(O)CCC)C2=O)C1,[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][Branch1][C][O][C][C][C][C][Ring1][#Branch2][=O][C][Ring2][Ring2][Branch2],1.4176298110654972
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)C2=O)C1,[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][=Branch2][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][C][Ring2][Ring2][#Branch1],1.3553526960933675
CCCC(O)C1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,[C][C][C][C][Branch1][C][O][C][C][C][N][Branch2][Branch1][Ring1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][C][O][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring2][Ring1][=O],1.0221390133981045
CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCCC)C[NH2+]2)C1=O,[C][C][C][C][C][C][C][N][Branch2][Branch1][=Branch1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][Branch1][O][C][C][C][C][NH2+1][Ring1][=Branch2][C][Ring2][Ring2][=Branch1][=O],0.9666584092185988
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(C)C)C2=O)C1,[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][Branch2][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][Ring2][Ring2][=Branch1],0.9343472551402112
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(COC)C2=O)C1,[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][=Branch1][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Ring2][C][O][C][C][Ring1][Branch2][=O][C][Ring2][Ring2][=Branch1],0.9049778510902229
CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,[C][C][C][C][C][C][C][N][Branch2][Branch1][Ring1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][C][O][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring2][Ring1][=O],0.8780584558198576
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC([NH3+])C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][Ring1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][C][NH3+1][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring2][#Branch1][=O],0.7787893899119315
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(C#N)cc32)cc1Cl,[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][O][C][=C][Ring2][Ring1][#Branch2][Cl],0.6955511630514456
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3cc(C#N)ccc32)cc1Cl,[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring1][O][C][=C][Ring2][Ring1][#Branch2][Cl],0.6119796820687722
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(Br)cc32)cc1Cl,[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2][Cl],0.5066048475728541
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3cc(Br)ccc32)cc1Cl,[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2][Cl],0.41169187318981054
COc1ccc2ccn(CC(=O)NC(=[NH2+])NCc3cc(Cl)c(NC(C)=O)c(Cl)c3)c2c1,[C][O][C][=C][C][=C][C][=C][N][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][N][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],0.17013861059202723
COc1ccc2c(ccn2CC(=O)NC(=[NH2+])NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][N][=C][Ring2][Ring1][=N],-0.055077097252728774
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(CN(C)S(C)(=O)=O)cc32)cc1Cl,[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][=C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][=N][Ring1][S][C][=C][Ring2][Ring1][#C][Cl],-0.2565807670334292
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccccc32)cc1Cl,[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2][Cl],-0.31608212717119144
CC(C)C(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccccc32)cc1Cl,[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2][Cl],-0.4879550972874747
[NH2+]=C(NCc1cc(Cl)cc(Cl)c1)NC(=O)Cn1ccc2ccccc21,[NH2+1][=C][Branch1][P][N][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],-1.0131328925490641
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CCC(F)(F)F)cc31)N(C)S(=O)(=O)CC2,[C][C][N][C][=C][C][=C][Branch2][Ring2][#C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1],1.5625703025463686
CCC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C,[C][C][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][Branch1][Ring1][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C],1.2459171121710382
CCC(C)[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C,[C][C][C][Branch1][C][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][Branch1][Ring1][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C],1.1738764616954078
C#CC[NH2+]C[C@@H](O)C(Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C,[C][#C][C][NH2+1][C][C@@H1][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][Branch1][Ring1][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C],1.1431061712004909
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC(F)F)cc31)N(C)S(=O)(=O)CC2,[C][C][N][C][=C][C][=C][Branch2][Ring2][O][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][P],0.9500987346089813
CC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C,[C][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][Branch1][Ring1][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C],0.9049778510902229
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC(F)(F)C(F)(F)F)cc31)N(C)S(=O)(=O)CC2,[C][C][N][C][=C][C][=C][Branch2][Branch1][Branch1][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=N][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch1],0.7983617323354864
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CCF)cc31)N(C)S(=O)(=O)CC2,[C][C][N][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][F][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][S],0.7263214535463627
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC(F)(F)F)cc31)N(C)S(=O)(=O)CC2,[C][C][N][C][=C][C][=C][Branch2][Ring2][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][C],0.5066048475728541
COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C],0.2591941029737626
CN1C(=O)[C@@](c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Ring2][Ring1][=Branch1][N],-0.45016416903620504
COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2],0.5456534142892503
COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][O][C],0.10983938819831253
CCc1cc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)ccc1OC,[C][C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][C][=C][Ring2][Ring1][Branch2][O][C],0.09809833180290416
CCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1,[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2],0.04505398400226049
CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(C23CC4CC(CC(C4)C2)C3)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Ring2][Ring1][O][N],-0.06911584529718584
CCCCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1,[C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2],-0.26790992044176687
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C],-1.5418231253019195
CCn1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1,[C][C][N][C][=C][Branch2][Ring2][Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=N][Ring2][Ring1][=Branch2],0.5025437264599362
CCCCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1,[C][C][C][C][N][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=N][Ring2][Ring1][=Branch2],1.2459163687980248
CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch2][Ring1][Ring2][C][C][=N][N][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][O][N][=C][Ring2][Ring1][=N][N],0.9500987346089813
CC(C)Cn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1,[C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=N][Ring2][Ring1][=Branch2],0.8191972885217734
CC(C)CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1,[C][C][Branch1][C][C][C][C][N][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=N][Ring2][Ring1][=Branch2],0.8191972885217734
CCn1cc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1,[C][C][N][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],0.7263214535463627
CC(C)n1cc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1,[C][C][Branch1][C][C][N][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2],0.5025437264599362
CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(C)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][=C][Ring2][Ring1][Branch2][N],0.4305034476708125
CN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cnn(CC(F)(F)F)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2][N][=C][Ring2][Ring1][=N][N],0.37164228037272834
CN1C(=O)[C@@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch2][N],0.9500987346089813
COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N(C)C3=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2],0.8191972885217734
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch2][N],0.7263214535463627
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3F)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch2][N],0.7263214535463627
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][N][=C][Ring2][Ring1][=Branch2][N],0.6542811747572389
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cc(F)cc(F)c3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch2][N],0.5954200074591547
CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccccc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][Branch2][N],0.34580085030999974
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(C(F)(F)F)c3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][=C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring1][S][N][=C][Ring2][Ring1][N][N],0.13468544179526235
CN1C(=O)[C@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch2][N],-0.7447135345260206
NC1=NC(c2ccnc(C(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21,[N][C][=N][C][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][S],0.7685098048620951
NC1=NC(c2ccnc(C(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cc(F)cc(F)c21,[N][C][=N][C][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring2][Ring1][P],0.7585474914146441
NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][N],0.3610564256411139
NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21,[N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C],0.33601716939781934
NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21,[N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][S],0.1465222446348775
COc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1,[C][O][C][=C][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][=C][C][=N][Ring2][Ring1][=N],-0.017857674174640834
NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],-0.08909183926735639
Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1,[C][C][=C][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][=C][C][Branch1][C][C][=N][Ring2][Ring1][=C],-0.4168519888571321
CCC(=O)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1,[C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][S][Ring2][Ring1][=Branch2],1.0429750156081998
CN1C(=O)C(c2ccsc2)(c2cccc(-c3cncnc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][N],0.5456534142892503
CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1,[C][C][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][S][Ring2][Ring1][=Branch2],0.5025437264599362
CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2csc(Cl)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][O][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch2][N],0.5025437264599362
Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1,[C][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][S][Ring2][Ring1][=Branch2],0.32187568720282383
CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c(C)s1,[C][C][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][Branch1][C][C][S][Ring2][Ring1][#Branch2],0.24074083428552043
Cc1sccc1C1(c2cccc(-c3cncnc3)c2)N=C(N)N(C)C1=O,[C][C][S][C][=C][C][=Ring1][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O],0.008117786042516555
Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c(Cl)s1,[C][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][Branch1][C][Cl][S][Ring2][Ring1][#Branch2],-0.06911584529718584
Nc1nc2cc(Cl)ccc2n1CCCO,[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][O],-2.458608932304048
CCC(CC(=O)NC(COC(C)(C)C)C(=O)OC)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-1.7067393134037543
CCC(CC(=O)NC(COC(C)(C)C)C(=O)[O-])n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-1.7546559484909574
CCC(CC(=O)NCCC(C)(C)C)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-1.783055919793356
CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.0118911851806986
CC(C)CC(CC(=O)NC(C)C)n1c(N)nc2cc(Cl)ccc21,[C][C][Branch1][C][C][C][C][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.0902262723152814
CCC(CC(=O)NC(C)C)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.425524298604568
Nc1nc2cc(Cl)ccc2[nH]1,[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],-2.4418284759092654
CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O,[C][C][=Branch1][C][=O][N][C@][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O],1.2459163687980248
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3cccc(OC)c3C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][NH2+1][Ring1][N][C][Ring2][Ring2][=N][=O],1.4539429137648863
CCCOc1cccc2c1C[NH2+]C(C(O)C(Cc1cc(F)cc(F)c1)NC(=O)C(CCc1ccccc1)N1CCC(NC(C)=O)(C(C)CC)C1=O)C2,[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][Branch2][Branch1][P][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][Branch1][#Branch1][C][Branch1][C][C][C][C][C][Ring1][=N][=O][C][Ring2][Ring2][N],1.0025671169983579
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][#Branch1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O],0.6294347494737823
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2Cc3cccc(OC)c3C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][NH2+1][Ring1][N][C][Ring2][Ring2][=N][=O],0.32187568720282383
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2Cc3ccccc3C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][#Branch1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O],-0.14795300656544055
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3cccc(O)c3C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][#Branch2][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][NH2+1][Ring1][O][C][Ring2][Ring2][N][=O],-0.26790992044176687
CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O,[C][C][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][#Branch1][=O],-0.3128695663537828
CCC[C@@H]1C(C(=O)NOCc2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C1CC1,[C][C][C][C@@H1][C][Branch1][S][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1],-0.9882127246626161
CC1=C(C(=O)NOCc2ccccc2)[C@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1CC(=O)OC(C)C,[C][C][=C][Branch1][S][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][Branch1][C][C][N][Ring2][Ring2][Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],-1.0222278383637504
CC[C@H]1C(C(=O)NOCc2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C1CC1,[C][C][C@H1][C][Branch1][S][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1],-1.0396829057687607
CC1=C(C(=O)NOCc2ccccc2)[C@H](C(C)C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O,[C][C][=C][Branch1][S][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][Branch1][C][C][N][Ring2][Ring2][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],-1.0870128708732951
CC1=C(C(=O)NOCc2ccccc2)[C@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O,[C][C][=C][Branch1][S][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][Branch1][C][C][N][Ring2][Ring2][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],-1.184984602197146
COC(=O)CN1C(C)=C(C(=O)NOCc2ccccc2)[C@@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C1C,[C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][Ring2][Ring2][Branch1][C],-1.191420354066064
CCOC(=O)CN1C(C)=C(C(=O)NOCc2ccccc2)[C@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C1C,[C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][Ring2][Ring2][Branch1][C],-1.1977301785464063
COc1cccc(-c2cccc(C3CC3C3(C)CC(=O)N(C)C(N)=N3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],-0.6983190300223348
COc1ccccc1-c1cccc(C2CC2C2(C)CC(=O)N(C)C(N)=N2)c1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],-0.963366299379159
CCCOc1cccc(-c2cccc(C3CC3C3(C)CC(=O)N(C)C(N)=N3)c2)c1,[C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],-0.9999537810580245
CN1C(=O)CC(C)(C2CC2c2cccc(-c3ccccc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][N],-1.0328136930953649
CC(=O)Nc1cccc(-c2cccc(C3CC3C3(C)CC(=O)N(C)C(N)=N3)c2)c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],-1.2198649277493034
CN1C(=O)CC(C)(C2CC2c2cccc(-c3cccc(CO)c3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][=C][Ring1][=C][N][=C][Ring2][Ring1][=Branch2][N],-1.2926822543499874
COc1ccc(-c2cccc(C3CC3C3(C)CC(=O)N(C)C(N)=N3)c2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],-1.3293249686437947
CC(NC(=O)c1cc(COCC(C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][O][C][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.03164026398799511
CC(NC(=O)c1cc(COCC([NH3+])(Cc2ccccc2)C(F)F)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][O][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][F][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-0.28770021983303357
CC(NC(=O)c1cc(COCC([NH3+])(CF)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][O][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-0.3118997619196862
CC(NC(=O)c1cc(COCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][O][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-0.4145040451923351
CC(NC(=O)c1cc(COCC([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][O][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.0594551411957867
CCC([NH3+])(COCc1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1,[C][C][C][Branch1][C][NH3+1][Branch2][Branch1][C][C][O][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.3107902262732147
COCC([NH3+])(COCc1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1,[C][O][C][C][Branch1][C][NH3+1][Branch2][Branch1][C][C][O][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.7996155944029735
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2Br)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][S][C][=C][Ring1][Branch1][Br][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][Branch2],0.0652384941028647
CC#Cc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],[C][C][#C][C][=C][S][C][=C][Ring1][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1],-0.09548507019987171
CCCc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],[C][C][C][C][=C][S][C][=C][Ring1][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1],-0.15328953275852042
CCc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],[C][C][C][=C][S][C][=C][Ring1][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1],-0.1637048577207174
C#Cc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],[C][#C][C][=C][S][C][=C][Ring1][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1],-0.22426961295504158
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccsc2)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][#Branch1],-0.6566038356300288
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccsc2Br)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][=C][S][C][=Ring1][Branch1][Br][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][Branch2],-1.0396829057687607
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring1][=N],0.32187568720282383
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C(F)F)c2)CC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F][=C][Ring1][N][C][C][Ring1][#C],0.16160483706562764
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)CF)c2)CC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][F][=C][Ring1][O][C][C][Ring1][=C],0.08676917839456649
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(CC(C)(C)C)c2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][Ring1][=C],0.03446820360794767
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(CF)CF)c2)CC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][C][Branch1][C][C][Branch1][Ring1][C][F][C][F][=C][Ring1][N][C][C][Ring1][#C],-0.008877951177127827
C=C(c1cccc(C2([NH2+]C[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1)C(F)(F)F,[C][=C][Branch2][Branch1][Ring2][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][Branch2][Ring1][#C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][C][Branch1][C][F][Branch1][C][F][F],-0.39757216371459553
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@]1(c2cccc(C(C)(C)C(F)F)c2)C[C@H]1C,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C@][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F][=C][Ring1][N][C][C@H1][Ring1][#C][C],-0.48417891105083266
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)cs2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2][C][C][C][C][C][Ring1][#C],0.4178411290991228
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][#Branch2][C][C][C][C][C][Ring1][S],0.3433270535939286
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)C)cs2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][#C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2][C][C][C][C][C][Ring1][=C],0.024218427815973394
CCc1csc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,[C][C][C][=C][S][C][Branch2][Ring2][O][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=N],-0.49168727584168653
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccc(C(C)C)s2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][C][C][C][C][Ring1][=C],-0.7612306881992361
C#Cc1csc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,[C][#C][C][=C][S][C][Branch2][Ring2][O][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=N],-0.7849718664854413
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccs2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][Ring1][O],-1.4109217535520124
CCC(C)C1(NC(C)=O)CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Ring2][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][C][O][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring1][S][=O],0.80861150812746
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(CC(C)C)C2=O)C1,[C][C][C][O][C][C][NH2+1][C][Branch2][Ring2][S][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][C][Ring2][Ring1][S],0.7694310670383757
CCCC(O)C1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,[C][C][C][C][Branch1][C][O][C][C][C][N][Branch2][Ring2][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][C][O][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring1][N][=O],0.7263214535463627
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(C(O)CCC)C2=O)C1,[C][C][C][O][C][C][NH2+1][C][Branch2][Ring2][P][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][Branch2][C][Branch1][C][O][C][C][C][C][Ring1][#Branch2][=O][C][Ring2][Ring1][P],0.5456534142892503
CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCCC)C[NH2+]2)C1=O,[C][C][C][C][C][C][C][N][Branch2][Ring2][=N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][Branch1][O][C][C][C][C][NH2+1][Ring1][=Branch2][C][Ring2][Ring1][#C][=O],0.4754630935828284
CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,[C][C][C][C][C][C][C][N][Branch2][Ring2][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][C][O][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring1][N][=O],0.44368255916185206
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(C(C)C)C2=O)C1,[C][C][C][O][C][C][NH2+1][C][Branch2][Ring2][#C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][Ring2][Ring1][#C],0.27876599937350915
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(CC)c2)c2cccnc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],1.2225682861616356
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(Br)c2)c2cccnc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][S],0.9049778510902229
COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cn(C(=O)N(C)CCC(C)C)c3ncccc23)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][=C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=N][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][=C][Ring2][Ring2][#Branch2],0.8414713458274995
CCCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,[C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],0.7983617323354864
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],0.7884269980268558
COCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,[C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],0.532105664120556
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2ccccc2OC)c2cccnc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][P],-0.9171674506527644
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Branch1][Ring2][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1],1.3976541887818341
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]CCC(F)(F)F)cc13)N(C)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][#C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1],1.2890260566273382
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C)cc13)N(C)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][=Branch1][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][=C],1.0429750156081998
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]C(C)CC)cc13)N(C)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][O][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][C][C][=C][Ring2][Ring1][N][Ring2][Ring1][=Branch2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][P],0.919328815800571
CC[NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C,[C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][Ring1][C][C][=C][N][Ring1][Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C],0.6674602862482785
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CCF)cc13)N(C)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][Branch2][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][F][C][=C][Ring2][Ring1][O][Ring2][Ring1][Branch2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][S],0.6542811747572389
C#CC[NH2+]C[C@@H](O)C(Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C,[C][#C][C][NH2+1][C][C@@H1][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][Ring1][C][C][=C][N][Ring1][Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C],0.532105664120556
CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2,[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][Ring1],1.9172494757200031
COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C(C)(C)c1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2,[C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][Branch1],0.6542811747572389
COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2,[C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][Ring1],0.5954200074591547
COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C(CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2,[C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=C][C][Branch1][C][O][C][NH2+1][C][Branch1][Ring1][C][F][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][=Branch1],0.24616671391488573
CC(C)c1cccc(C[NH2+]CC(O)C2Cc3cccc(c3)OCCCCNc3cccc(c3)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][N][C][NH2+1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][=C][Ring2][Ring2][C],0.08455020994770257
COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C(COC)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2,[C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][Branch1][C][O][C][NH2+1][C][Branch1][Ring2][C][O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][#Branch1],-0.18261321936814542
COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C(c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCCN2,[C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][Branch2],-1.0562425803783781
CCCCOc1ccc(CSC(N)=[NH2+])cc1Cl,[C][C][C][C][O][C][=C][C][=C][Branch1][Branch2][C][S][C][Branch1][C][N][=NH2+1][C][=C][Ring1][O][Cl],-2.03914480095817
CC(C)CC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C,[C][C][Branch1][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],2.305943316570964
CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],[C][C][Branch1][C][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],1.9172494757200031
CCc1cc(CC[NH3+])ccc1O,[C][C][C][=C][C][Branch1][Ring2][C][C][NH3+1][=C][C][=C][Ring1][=Branch2][O],-2.4088423391341434
CC([NH3+])Cc1ccc(O)cc1,[C][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-2.4709483296384454
[NH3+]CCc1ccc(O)cc1,[NH3+1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-2.7667661125020913
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],-0.5831690634038971
COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)[NH+]=C(N)N3CC(F)(F)CN=C32)c1,[C][O][C][C][#C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][NH1+1][=C][Branch1][C][N][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],0.5122745535508192
NC1=[NH+]C(c2ccccc2)(c2ccccc2)C2=NCCCN21,[N][C][=NH1+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][Branch1],-1.4872379139178058
CCCc1cccc(C2(c3ccc(OC(F)(F)F)cc3)[NH+]=C(N)N3CCCN=C32)c1,[C][C][C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][NH1+1][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O],-0.4283420825230058
NC1=[NH+][C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)C2=NCCCN21,[N][C][=NH1+1][C@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][O],-0.6213495191145152
COc1cccc([C@@]2(c3ccccc3)[NH+]=C(N)N3CCCN=C32)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring1][S][=C][Ring2][Ring1][=Branch1],-1.2848268830361864
NC1=[NH+]C(c2ccccc2)(c2cccc(C(F)(F)F)c2)C2=NCCCN21,[N][C][=NH1+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][=Branch2],-1.3093195371022688
CC(C)(C)c1cccc([C@@]2(c3ccccc3)[NH+]=C(N)N3CCCN=C32)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring1][S][=C][Ring2][Ring1][=Branch1],-1.413066979395885
CN1C(=O)[C@@](c2ccsc2)(c2cccc(-c3cccnc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][N],0.5954200074591547
CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1,[C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][=C][S][Ring2][Ring1][#Branch2],1.1738764616954078
CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=C][N][=C][Ring2][Ring1][=Branch2][N],0.8191972885217734
CN1C(=O)C(c2ccsc2)(c2cccc(-c3cccnc3F)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Ring2][Ring1][Branch2][N],0.7263214535463627
COc1cncc(-c2cccc(C3(c4ccsc4)N=C(N)N(C)C3=O)c2)c1,[C][O][C][=C][N][=C][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],0.7263214535463627
CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Ring2][Ring1][Branch2][N],0.4645181896854401
CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1,[C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][=C][S][Ring2][Ring1][#Branch2],-0.6675487395274171
CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(CC)n1,[C][C][C][=C][C][Branch2][Ring2][Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][Branch1][Ring1][C][C][=N][Ring2][Ring1][N],0.8191972885217734
CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1,[C][C][C][=C][C][Branch2][Ring2][Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=N][Ring2][Ring1][#Branch2],0.8191972885217734
CC(C)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1,[C][C][Branch1][C][C][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=N][Ring2][Ring1][#Branch2],0.5456534142892503
Cc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1,[C][C][=C][C][Branch2][Ring2][Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=N][Ring2][Ring1][#Branch2],0.5025437264599362
Cc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C)n1,[C][C][=C][C][Branch2][Ring2][Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][Branch1][C][C][=N][Ring2][Ring1][O],0.32187568720282383
CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C)n1,[C][C][C][=C][C][Branch2][Ring2][Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][Branch1][C][C][=N][Ring2][Ring1][O],0.29960200158360456
Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C(C)C)n1,[C][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][=N],0.07582427449717817
CC[C@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)C1=O,[C][C][C@H1][Branch1][C][C][C@@][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][#Branch2][=O],1.3976541887818341
CCCC(O)C1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,[C][C][C][C][Branch1][C][O][C][C][C][N][Branch2][Branch1][Branch2][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][Branch2][=O],1.3849918702101451
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][Branch2][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][N][=O],1.333456495290671
COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)C2=O)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][=C][Ring2][Ring2][O],0.9500987346089813
COCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,[C][O][C][C][C][C][N][Branch2][Branch1][Branch2][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][Branch2][=O],0.7983617323354864
CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,[C][C][C][C][C][C][C][N][Branch2][Branch1][Branch2][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][Branch2][=O],0.7428811281559801
COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(C)C)C2=O)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][O][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][=C][Ring2][Ring2][#Branch2],0.5233793569835242
COCC(=O)Nc1cccc([C@@]2(C3CCCCC3)N=C(N)N(C)C2=O)c1,[C][O][C][C][=Branch1][C][=O][N][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],0.19097424111561595
NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CCCCCC(=O)[O-],[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],-0.29630989174416533
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],-0.3096247431475655
CCCCCCN1C(=O)C(c2ccccc2)(C2CCCCC2)N=C1N,[C][C][C][C][C][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],-0.4191829836172088
CCCC(=O)Nc1cccc([C@@]2(C3CCCCC3)N=C(N)N(C)C2=O)c1,[C][C][C][C][=Branch1][C][=O][N][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],-0.6509890649177996
COCCC(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1,[C][O][C][C][C][=Branch1][C][=O][N][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],-0.9785024890042207
CC#Cc1cncc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,[C][C][#C][C][=C][N][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch2],1.1738764616954078
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N],0.9666584092185988
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(C(F)(F)F)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring1][S][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][O][N],0.5796681563038779
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccnc4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N],0.3910461744713049
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccnc4F)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N],0.3458012219965065
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(F)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N],0.3105469054809929
CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C\CCN(C)C(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][=Branch2][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][/C][=C][\C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][O][=C][Ring2][Ring2][=Branch1],1.2667527426946263
CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C/CCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][/C][=C][/C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2][=C][Ring2][Ring2][Branch1],1.0652487012274192
CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)(C)C)c1)COC/C=C/CCNC2=O)S(C)(=O)=O,[C][N][Branch2][Branch1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][O][C][/C][=C][/C][C][N][C][Ring2][Ring1][S][=O][S][Branch1][C][C][=Branch1][C][=O][=O],1.0429750156081998
CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COC/C=C/CCNC2=O)S(C)(=O)=O,[C][N][Branch2][Ring2][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][/C][=C][/C][C][N][C][Ring2][Ring1][N][=O][S][Branch1][C][C][=Branch1][C][=O][=O],0.10983938819831253
Cc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)COC/C=C/CCNC2=O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][O][C][/C][=C][/C][C][N][C][Ring2][Ring1][#C][=O],-0.08909183926735639
Cc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COC/C=C/CCNC2=O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][/C][=C][/C][C][N][C][Ring2][Ring1][N][=O],-1.0562425803783781
CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Ring2][Ring1][=C][N],0.9500987346089813
COc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C,[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O][C],0.9500987346089813
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][C],0.8191972885217734
CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cc(F)cc(-c3cncnc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Ring2][Ring1][=C][N],0.054988718310891076
CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2F)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][F][N][=C][Ring2][Ring1][=C][N],-0.41213863226170894
CN1C(=O)[C@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Ring2][Ring1][=C][N],-0.4191829836172088
CC(=O)C1=C(C)N(CC(=O)OC(C)C)C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(F)c2)[C@@H]1C,[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][Ring2][Ring2][Branch1][C],-1.3696517652578064
CCC[C@@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1cccc(OC)c1,[C][C][C][C@@H1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],-1.3720880216366689
CCC[C@@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1cccc(F)c1,[C][C][C][C@@H1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],-1.3781001252248946
CC(=O)C1=C(C)N(CC(=O)OC(C)C)C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(F)c2)[C@@H]1C,[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][Ring2][Ring2][Ring2][C],-1.4032992066662044
CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(OC)c2)=CN(CC(=O)OC(C)C)C=C1C(=O)OC(C)(C)C,[C][C][C][C@H1][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring2][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],-1.415197635128682
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],-0.6262787512332111
COc1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C)cc1OC,[C][O][C][=C][C][=C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring2][Ring2][Branch2][O][C],-0.7447135345260206
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Cl)cc1Cl,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],-0.7792365950076382
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.9378478648910239
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],-1.2024853870425187
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C,[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][C],0.44033708324953547
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],0.10983938819831253
COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C,[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][Ring2][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][C],-0.4437710124409907
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)C(C(C)C)=N2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],-0.5523987729089793
CC(C)C1=NC(c2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N,[C][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][N],-1.2460051937636702
CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,[C][C][C][C][C][C][C][N][Branch2][Ring2][#C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][P][=O],0.5954200074591547
CCCC(O)C1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,[C][C][C][C][Branch1][C][O][C][C][C][N][Branch2][Ring2][#C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][P][=O],0.555011737162806
COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(CC(C)C)C2=O)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][=C][Ring2][Ring2][Ring2],0.4681256302478987
COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(C(C)C)C2=O)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][=C][Ring2][Ring2][Ring1],0.2591941029737626
COCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,[C][O][C][C][C][C][N][Branch2][Ring2][#C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][P][=O],-0.07591272777631682
NC1=[NH+][C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN21,[N][C][=NH1+1][C@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][P],0.9500987346089813
NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN21,[N][C][=NH1+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][P],0.5954200074591547
COc1ccc(C2(c3cccc(-c4cccnc4F)c3)[NH+]=C(N)N3CCCN=C32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][NH1+1][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],0.5456534142892503
CCOc1ccc(C2(c3cccc(-c4cccnc4F)c3)[NH+]=C(N)N3CCCN=C32)cc1OCC,[C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][NH1+1][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][O][C][C],0.5025437264599362
NC1=[NH+][C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN21,[N][C][=NH1+1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][P],0.008117786042516555
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O,[C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O],0.6354691542524286
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C,[C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C],-0.14252720127337618
CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(C)=O,[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O],0.37164228037272834
CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(NC(C)=O)C(C)C,[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C],0.008117786042516555
CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(C)NC(C)=O,[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O],-0.760424574502828
CO[C@H](C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.0063875339293342
COCC(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][O][C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.3728073918118708
CC(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],1.2459171121710382
CC(F)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][Branch1][C][F][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],0.8312574006148012
CC(C)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],0.3127811130746442
CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1,[C][C][C][C@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1],1.1431061712004909
Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCC3CCCCC3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],1.6214318415309596
CCC(Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1,[C][C][C][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1],1.0221390133981045
Cc1ccccc1-c1ccc2nc(N)c(CC(C(=O)NCC3CCCCC3)C(C)C)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Branch2][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],0.8532124022229078
Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCC3CCCCC3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],0.7787893899119315
CC(C)CC(CC(=O)NCc1cccc(F)c1)n1c(N)nc2cc(Cl)ccc21,[C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-1.6006842926000036
CCC(CC(=O)NCc1ccccc1)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-1.693560573599222
CCC(CC(=O)NCc1ccc(F)cc1)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.1130245562704975
CCC(CC(=O)NCc1cccc(F)c1)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.19470266618645
CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=CN(CC(=O)OC(C)C)C=C1C(=O)OC(C)(C)C,[C][C][C][C@H1][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],-1.3468530352787822
CC(=O)C1=C(C)N(CC(=O)OC(C)C)C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@@H]1C,[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C@@H1][Ring2][Ring1][P][C],-1.4032992066662044
CC(C)OC(=O)CN1C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)OC(C)(C)C)=C1,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][S],-1.4307471401495417
CCC[C@@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C1CC1,[C][C][C][C@@H1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1],-1.4426685388381524
CC1=C(C(=O)OCc2ccccc2)[C@@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=CN1CC(=O)OC(C)C,[C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][N][Ring2][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],-1.2099912243651245
CC(=O)OCCCN1C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)OCc2ccccc2)=C1C,[C][C][=Branch1][C][=O][O][C][C][C][N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Ring2][C],-1.37570884291338
CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C(C)C,[C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring2][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C],-1.390945685244541
CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@@H](C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C,[C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring2][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C],-1.4964509073671195
CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)N[C@H](C)c2ccccc2)=C(C)N1S(C)(=O)=O,[C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring2][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],-1.2099912243651245
CC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@H](C)c1ccccc1,[C][C][C@H1][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][Branch1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.2119904517490425
CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=CN(CC(=O)OC(C)C)C=C1C(=O)N[C@H](C)c1ccccc1,[C][C][C][C@H1][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.4065879632175509
CC(C)OC(=O)CN1C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)N[C@H](C)c2ccccc2)=C1,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Ring2],-1.4397293162780007
COC(COC(C)C)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,[C][O][C][Branch1][Branch2][C][O][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],-0.07591272777631682
C=CCOCC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OC,[C][=C][C][O][C][C][Branch2][=Branch1][=Branch2][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][O][C],-0.541453869011591
COC(CO)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,[C][O][C][Branch1][Ring1][C][O][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],-1.0562425803783781
COCC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OC,[C][O][C][C][Branch2][=Branch1][=Branch2][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][O][C],-1.0562425803783781
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(C#N)c(=O)[nH]2)=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=N][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][NH1][Ring1][=Branch2][=N][Ring2][Ring1][=C],-0.06911584529718584
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(Cl)c(=O)[nH]2)=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][N][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][NH1][Ring1][Branch2][=N][Ring2][Ring1][=N],-0.1256793209462213
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(I)c(=O)[nH]2)=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][N][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][I][C][=Branch1][C][=O][NH1][Ring1][Branch2][=N][Ring2][Ring1][=N],-0.14252720127337618
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nccc(=O)[nH]2)=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][=N][Ring2][Ring1][N],-0.6347271112002993
CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)CNC1=O,[C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][N][=C][Branch1][C][N][C][N][C][Ring2][Ring1][#Branch1][=O],0.02790808543378328
CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(C#N)cn3)c2)C1=O,[C][N][C][C][Branch1][C][N][=N][C][Branch1][C][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][Ring1][P][C][Ring2][Ring1][=Branch2][=O],-0.24603319601203677
CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)C1=O,[C][N][C][C][Branch1][C][N][=N][C][Branch1][C][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][O][=O],-0.4168519888571321
CN1CC(N)=N[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O,[C][N][C][C][Branch1][C][N][=N][C@@][Branch1][C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][Ring2][Ring1][Branch2][=O],-1.4109217535520124
COc1ccc(COCC(CC(O)C(COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)OC)cc1,[C][O][C][=C][C][=C][Branch2][#Branch1][C][C][O][C][C][Branch2][=Branch1][=Branch2][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][O][C][C][=C][Ring2][Branch1][Ring2],0.32187568720282383
COC(COCc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,[C][O][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],0.14786455328630124
COC(COCc1ccc(F)cc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,[C][O][C][Branch1][#C][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],-1.0562425803783781
COc1cccc(COCC(CC(O)C(COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)OC)c1,[C][O][C][=C][C][=C][C][Branch2][#Branch1][C][C][O][C][C][Branch2][=Branch1][=Branch2][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][O][C][=C][Ring2][Branch1][Ring2],-1.0562425803783781
CN1CC(C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1=O,[C][N][C][C][Branch1][C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Branch1][C][N][C][Ring2][Ring1][=Branch2][=O],0.7263214535463627
CN1CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O,[C][N][C][C][Branch1][C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][N][=C][Branch1][C][N][C][Ring2][Ring1][Branch2][=O],0.08125052581305023
CN1C[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O,[C][N][C][C@][Branch1][C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][N][=C][Branch1][C][N][C][Ring2][Ring1][Branch2][=O],-1.4109217535520124
CN1C[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1=O,[C][N][C][C@][Branch1][C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Branch1][C][N][C][Ring2][Ring1][=Branch2][=O],-1.4109217535520124
CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(OC)c(C)c4)N=C(C)C(N)=N3)c2)c1,[C][C][#C][C][=C][N][=C][C][Branch2][Ring2][#C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][#Branch2][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][P][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N],0.8653965089346753
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(C)C(N)=N2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],0.04505398400226049
CC1=NC(c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)N=C1N,[C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][Branch2][N],-0.08256963311690727
CC1=NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)N=C1N,[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][N],-0.3975717920280888
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)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][Ring1][Ring1][=C][Ring1][O][N][=C][Ring2][Ring1][O][N],0.9500987346089813
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)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][C][#C][C][C][C][Ring1][Ring1][=C][Ring1][N][N][=C][Ring2][Ring1][N][N],0.9500987346089813
Cc1cc([C@]2(c3ccc(F)c(C#CC4CC4)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][C][#C][C][C][C][Ring1][Ring1][=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],0.9500987346089813
Cc1cc([C@]2(c3cccc(C#CC4CC4)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][C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][=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],0.919328815800571
CC1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F,[C][C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][Cl][=C][C][=C][Ring2][Ring1][C][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][#Branch2][Branch1][C][F][F],0.9666584092185988
CC1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)OCC1(F)F,[C][C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][=Branch2][Branch1][C][F][F],0.7603361955609902
Cn1cc(Cl)c(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)n1,[C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][=N][Ring2][Ring1][#Branch2],0.2974567757397327
Cn1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)n1,[C][N][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][=N][Ring2][Ring1][=Branch2],-0.052194594053546976
COc1cncc(-c2cccc(C3(c4ccc(OC(F)F)cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1,[C][O][C][=C][N][=C][C][Branch2][Branch1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][#Branch2][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][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N][=C][Ring2][Ring2][C],1.0698043140692657
NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCC(F)(F)CN12,[N][C][=N][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][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring2][Ring2][C][Ring1][Branch2],0.8170574149636017
COc1ccc(C2(c3ccc(F)c(-c4cccnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1C,[C][O][C][=C][C][=C][Branch2][Ring2][S][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C][C],0.7501536950267856
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N3CCCN=C32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],0.4602383682317963
CC(Cc1cc2cc(-c3ncccc3Cl)ccc2nc1N)C(=O)NCCC(C)(C)C,[C][C][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C],1.1431061712004909
Cc1cccnc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1,[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],1.0221390133981045
COc1cccnc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1,[C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],0.44033708324953547
CC(Cc1cc2cc(-c3ncccc3C#N)ccc2nc1N)C(=O)NCCC(C)(C)C,[C][C][Branch2][Ring1][=C][C][C][=C][C][=C][C][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][C][=C][Ring1][=C][N][=C][Ring2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C],-0.008877951177127827
CCCN(CCC)C(=O)c1cc(Oc2ccccc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][#Branch1],1.1738764616954078
CCCN(CCC)C(=O)c1cc(Oc2ccc(OC)cc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][=Branch2],1.1738764616954078
CCCN(CCC)C(=O)c1cc(Oc2ccc(F)cc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Branch2],0.919328815800571
CCCN(CCC)C(=O)c1cc(Oc2ccccc2OC)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][=Branch2],0.6294347494737823
CC#CCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1,[C][C][#C][C][O][C][=C][N][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][C][=N][Ring2][Ring1][#Branch2],1.3387926497972433
C#CCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1,[C][#C][C][O][C][=C][N][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][C][=N][Ring2][Ring1][#Branch2],1.089173864334595
CC1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F,[C][C][Branch2][Ring2][#Branch1][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][=N][Branch1][C][F][F],0.8780584558198576
COc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1,[C][O][C][=C][N][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][C][=N][Ring2][Ring1][#Branch2],0.8532124022229078
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]C4CCOCC4)cc13)N(CC)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring2],1.3976541887818341
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(C)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1],1.0429750156081998
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(C(C)C)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch1],0.9049778510902229
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][#Branch1],0.8301421924191618
COC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,[C][O][C][Branch2][=Branch1][=Branch2][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],1.9172494757200031
COCCOC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,[C][O][C][C][O][C][Branch2][=Branch1][=Branch2][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],1.5519845221520558
CC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,[C][C][Branch2][=Branch1][=Branch2][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],1.5519845221520558
CC(NC(=O)c1cc(C(=O)NC(COc2cc(F)cc(F)c2)C(O)C[C@H](C)C(=O)NC(C(=O)NCc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1)c1ccccc1,[C][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][S][C][=C][C][=C][C][=C][Ring1][=Branch1],1.1738764616954078
N#Cc1ccc(COC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)cc1Br,[N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C@H1][C][C@][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch2][Br],-0.9050212559647122
N#Cc1ccc(COC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)cc1,[N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C@H1][C][C@][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch2],-1.120440273869542
O=C(OCc1ccccc1)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12,[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],-1.749795478376059
O=C(OCc1ccc(Br)cc1)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12,[O][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],-1.4054955022361404
COc1ccc([C@@]2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][C][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][O][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],-0.6509890649177996
NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)CO1,[N][C][=N][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][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][O][Ring2][Ring1][N],-0.3744101473436175
COc1ccc(C2(c3cccc(-c4cccnc4)c3)COC(N)=N2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][O][C][Branch1][C][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],-0.961640038565991
COc1ccc(C2(c3cccc(-c4cnccc4F)c3)COC(N)=N2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][O][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],-0.9921743081289556
CN1C(=O)[C@@](c2ccncc2)(c2cccc(-c3cccnc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][Branch2][N],0.5954200074591547
CCc1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc(CC)n1,[C][C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][=C][C][Branch1][Ring1][C][C][=N][Ring2][Ring1][=N],1.1738764616954078
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccnc3F)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=Branch2][N],0.8191972885217734
Cc1cc([C@]2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccn1,[C][C][=C][C][Branch2][Ring2][Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=N][Ring2][Ring1][#Branch2],0.4305034476708125
CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)F)c4c3)[C@@H]2O)c1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][N][C][NH2+1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][C][Branch1][C][F][F][C][Ring1][=Branch2][=C][Ring1][=N][C@@H1][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],0.6235108842623218
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]cc(CC(F)(F)F)c4c3)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][NH1][C][=C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=C][Ring1][=C][C][Ring2][Ring1][#Branch1][O][=C][Ring2][Ring1][S],0.37164228037272834
CCc1c[nH]c2ccc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)(C)C)c4)C3O)cc12,[C][C][C][=C][NH1][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][#C][Ring2][Ring1][N],0.20672572058438607
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]ccc4c3)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][#C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][C][O][=C][Ring2][Ring1][O],-0.6394574910377432
CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2,[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1],1.2459163687980248
CCCc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2,[C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1],1.0221390133981045
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1],0.40866039803861776
COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1],-1.0689048989500678
NC1=NC2(c3cccc(-c4cc(F)cc(Cl)c4)c3)CCCCC2O1,[N][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][=C][C][C][C][C][C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1],-1.3720880216366689
N#Cc1cccc(-c2cccc(C34CCCCC3OC(N)=N4)c2)c1,[N][#C][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][C][C][C][C][C][Ring1][=Branch1][O][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1],-1.4513296521618544
COc1cccc(-c2cccc(C34CCCCC3OC(N)=N4)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][C][C][C][C][C][Ring1][=Branch1][O][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1],-1.4872379139178058
COc1ccc(C2(c3csc(N)n3)CCCC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][C][C][C][Ring1][O][C][=C][Ring1][P],-1.3520605862539283
Nc1nc(C2(c3ccc(Cl)cc3)CCCC2)cs1,[N][C][=N][C][Branch2][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N][=C][S][Ring1][P],-1.4872379139178058
Nc1nc(C2(c3ccccc3)CCCC2)cs1,[N][C][=N][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][S][Ring1][S],-2.049730581352483
Cn1c(N)nc(C2CC2c2ccc(-c3cccs3)cc2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][=C][C][Ring2][Ring1][Branch1][=O],-1.1671679581581145
Cc1csc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,[C][C][=C][S][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1],-1.5803265022498303
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1,[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1],-1.9612873309850982
NC1=NC2(c3cccc(-c4cc(F)cc(Cl)c4)c3)CCOCC2O1,[N][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][=C][C][C][O][C][C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1],-1.1434189744552619
COc1cccc(-c2cccc(C34CCOCC3OC(N)=N4)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][C][C][O][C][C][Ring1][=Branch1][O][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1],-1.4794999212029194
N#Cc1cccc(-c2cccc(C34CCOCC3OC(N)=N4)c2)c1,[N][#C][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][C][C][O][C][C][Ring1][=Branch1][O][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1],-1.5517142236146257
NC1=[NH+][C@](c2ccccc2)(c2cccc(Cc3ccccc3)c2)C2=NCCCN21,[N][C][=NH1+1][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][N],-0.851276873796762
COc1ccc(Cc2cccc([C@@]3(c4ccccc4)[NH+]=C(N)N4CCCN=C43)c2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=C][C][=C][C][Branch2][Ring1][O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring1][S][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],-0.9456720145382356
NC1=[NH+]C(c2ccccc2)(c2cccc(Cc3ccc(F)cc3)c2)C2=NCCCN21,[N][C][=NH1+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][=N],-0.9921743081289556
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CCOCC2O1,[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][O][C][C][Ring2][Ring1][=Branch1][O][Ring2][Ring1][=Branch2],-0.6983190300223348
NC1=NC2(c3cccc(NC(=O)c4ccc(F)cn4)c3)CCOCC2O1,[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][O][C][C][Ring2][Ring1][=Branch1][O][Ring2][Ring1][=Branch2],-1.3804740126078807
NC1=NC2(c3cccc(NC(=O)c4ccccn4)c3)CCOCC2O1,[N][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C][C][C][O][C][C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2],-2.023393098477496
COc1ccc(C2NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc3cccc2c3)cc1,[C][O][C][=C][C][=C][Branch2][=Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][O][C][C][=C][C][=C][C][Ring2][Ring2][#Branch2][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][P],-0.6781345199217306
CC(C)CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch1][C][C][Branch1][C][O][C][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring2][Ring1][C][Branch1][C][C][C],-0.7352552279820788
CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C,[C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch1][C][C][Branch1][C][O][C][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring2][Ring1][C][Branch1][C][C][C],-1.0562425803783781
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][Branch2],-0.6498540086626855
Cc1ccc2c(c1)CC(C)(C)N=C2NC(Cc1ccccc1)C(=O)[O-],[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][N][=C][Ring1][=Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],-0.857908578792177
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][#Branch1],-1.3792893733727314
CC1(C)Cc2ccc(-c3cncc(Cl)c3)cc2C2(COC(N)=N2)C1,[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1],-0.2363594599686306
CC1(C)Cc2ccc(-c3cccnc3F)cc2C2(COC(N)=N2)C1,[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][C][=C][Ring1][=N][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1],-0.5214437542200768
CC1(C)Cc2ccc(-c3cncc(F)c3)cc2C2(COC(N)=N2)C1,[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1],-0.8826000851395108
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(C(N)=O)C1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][Ring1],0.04505398400226049
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(O)C1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][N][Branch1][C][O][C][Ring1][P],-0.017051560478232655
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(C(C)=O)C1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring2][Ring1][Ring1],-0.39757216371459553
CCC(=O)N(C)C(C)(C)C1CCCC(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1,[C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][#C],0.29960200158360456
CCC(=O)NC(C)(C)C1CCCC(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1,[C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][#C],-0.13700847435455896
CC(=O)NC(C)(C)C1CCCC(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1,[C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][#C],-0.776176128308899
COCCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1,[C][O][C][C][C][#C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][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][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],0.6163467011769613
NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(C#COCCCF)c2)C2=NCC(F)(F)CN12,[N][C][=N][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][O][C][C][C][F][=C][Ring1][=N][C][=N][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring2][Ring2][C][Ring1][Branch2],0.6014792408964698
COc1ccc(C2(c3cccc(Br)c3)N=C(N)N3CC(F)(F)CN=C32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=C][Branch1][C][N][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],-0.7068574124614211
NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21,[N][C][=NH1+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][S],0.7787893899119315
COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)N3CCCN=C32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][NH1+1][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],0.4305034476708125
NC1=[NH+][C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21,[N][C][=NH1+1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][S],-0.23676816645174126
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1)CC1(CCC1)O2,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][#Branch1][NH2+1][C][C][Branch1][C][O][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][C],0.8641573061202962
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1F)CC1(CCC1)O2,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][F][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring1],0.7864763872380552
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1ccc(F)nc1)CC1(CCC1)O2,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][#Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring1],0.664780872556528
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C\C3CC3)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][O][/C][Branch1][C][F][=C][\C][C][C][Ring1][Ring1][=C][Ring1][N][N][=C][Ring2][Ring1][N][N],0.9500987346089813
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/C3CC3)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][Ring1][Ring1][=C][Ring1][O][N][=C][Ring2][Ring1][O][N],0.4645181896854401
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C/C3CC3)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][O][/C][Branch1][C][F][=C][/C][C][C][Ring1][Ring1][=C][Ring1][N][N][=C][Ring2][Ring1][N][N],-0.11393826455081293
CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],[C][C][C][C][S][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=Ring1][#Branch2][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1],1.2459163687980248
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][N],-0.055077097252728774
Cn1cc(-c2cscc2CC(NC2=NC(C)(C)Cc3cc(Cl)ccc32)C(=O)[O-])cn1,[C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][S][C][=C][Ring1][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1][C][=N][Ring2][Ring1][=N],-0.340691416463174
CC#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1,[C][C][#C][C][=C][N][=C][C][Branch2][Branch1][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][S],1.3134489079674034
NC1=NC(c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][=N],0.32886896883226024
N#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1,[N][#C][C][=C][N][=C][C][Branch2][Branch1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][=C][Ring2][Ring1][P],0.13083454657071064
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccc(C(F)(F)F)c3)C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][=Branch1][#Branch1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][NH2+1][Ring1][P][C][Ring2][Branch1][C][=O],1.5965850445609964
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccc(C#N)c3)C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][S][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][NH2+1][Ring1][#C][C][Ring2][Ring2][S][=O],1.5625703025463686
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3ccc(F)cc3)C[NH2+]2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][#C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][NH2+1][Ring1][=C][C][Ring2][Ring2][#C][=O],1.1738764616954078
CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cc(F)cc43)c2)c1,[C][C][#C][C][=C][N][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][C][Branch2][Ring2][=N][C][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Ring1][#Branch2][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N][=C][Ring2][Ring2][C],1.6100137063728432
CCn1cc(C2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O,[C][C][N][C][=C][Branch2][Ring2][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][=C][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch2][C][=C][Branch1][C][C][C][Ring2][Ring1][S][=O],1.2355914379943325
CCn1cc(C2(c3cccc(-c4cncc(F)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O,[C][C][N][C][=C][Branch2][Ring2][=N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch2][C][=C][Branch1][C][C][C][Ring2][Ring1][#C][=O],1.091667211760935
CC(C)(C)C#Cc1ccccc1-c1ccc2nc(N)ccc2c1,[C][C][Branch1][C][C][Branch1][C][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=C][Ring1][O],-0.8966625467831157
Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],2.0563249771321233
CC(=O)c1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1,[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],1.0429750156081998
COc1cccc(N2CC3C(=O)N(C)C(N)=NC3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1,[C][O][C][=C][C][=C][C][Branch2][Ring2][S][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][C][Ring1][=Branch2][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][#C],1.9172494757200031
COc1cccnc1N1CC2C(=O)N(C)C(N)=NC2(c2cc(-c3cccc(C#N)c3)cs2)C1,[C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][C][Ring1][=Branch2][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][C][Ring2][Ring1][=Branch2],1.5625703025463686
CN1C(=O)C2CN(c3ncccc3C#N)CC2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][N][=C][Ring2][Ring1][#C][N],1.3387926497972433
CCCCNC(=O)NCc1ccc(CN2C(=N)N[C@](C)(CC(C)C)C2=O)cc1,[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=N][N][C@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1],-1.719401631975444
CC(C)C[C@@]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O,[C][C][Branch1][C][C][C][C@@][Branch1][C][C][N][C][=Branch1][C][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C][=O],-2.319211104353046
CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O,[C][C][Branch1][C][C][N][C][=Branch1][C][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C][=O],-2.4278386418091307
CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@@H]2COC/C=C/C[C@@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][S][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][C][O][C][/C][=C][/C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][S][=C][Ring2][Ring2][O],-0.017051560478232655
CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C/C[C@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][S][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][/C][=C][/C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][S][=C][Ring2][Ring2][O],1.5417347463600817
Cc1cc2cc(c1)C(=O)N[C@H](c1ccccc1)C/C=C/COCC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][/C][=C][/C][O][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][Ring2][Ring2][Branch1][=O],-0.8259426471415026
C[C@@H](NC(=O)c1cc(C(=O)OC[C@@]([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C@@H1][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C@@][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.20672572058438607
CC(NC(=O)c1cc(C(=O)OCC(O)(C[NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][Branch1][C][O][Branch1][Ring1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.31371212824214
C[NH2+]C(CO)(COC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1,[C][NH2+1][C][Branch1][Ring1][C][O][Branch2][Branch1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.7996155944029735
Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],0.4305034476708125
Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO,[N][C][=N][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring2][Ring1][S][O][C][C][O],0.7263214535463627
Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO,[N][C][=N][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring2][Ring1][S][N][C][C][O],0.5456534142892503
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1,[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1],0.7263214535463627
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1C,[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1][C],0.5796681563038779
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1OC,[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1][O][C],0.39973315717589547
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1,[C][C][N][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1],1.089173864334595
CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1,[C][C][C][O][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1],-0.15063242025719042
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N2CCCC2=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Ring2][#Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-0.851276873796762
CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1,[C][C][Branch1][C][C][C@H1][Branch2][#Branch1][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][C][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.308022730988833
CC(CC(O)C(COCc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,[C][C][Branch2][=Branch1][Ring2][C][C][Branch1][C][O][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],1.5037095069347912
CC(CC(O)C(COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccc(F)cc1)C(C)C,[C][C][Branch2][=Branch1][O][C][C][Branch1][C][O][C][Branch2][Ring1][C][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C],-0.7264098324882003
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1],1.6934717486335766
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2],1.6934717486335766
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)NS(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch1],1.0652487012274192
CC(C)CC(CC(=O)NCc1ccccn1)n1c(N)nc2cc(Cl)ccc21,[C][C][Branch1][C][C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.075457383296449
CCC(CC(=O)NCc1ccccn1)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.5429886084275686
CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21,[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.013559611573376
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1,[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],-2.094139610873011
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch2],-1.9980492079730539
Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1,[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][O],-2.194417656972873
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][O],-1.9014855738123688
Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1,[C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][=N][Ring2][Ring1][N],-2.095433377266619
CN(CC1CCCCC1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21,[C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-1.6292732293225667
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CCCCC1,[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1],-1.7394602890247732
CCC[C@@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1,[C][C][C][C@@H1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],-1.327936570865501
COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2=CN(CC(=O)OC(C)C)C(C)=C(C(C)=O)[C@H]2C)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C@H1][Ring1][P][C][=C][Ring2][Ring2][Branch2],-1.3659617359534897
Cn1c(N)nc(CCc2cccc(Br)c2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][C][Ring1][S][=O],-1.2767754842585872
Cn1c(N)nc(CCc2ccccc2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O],-1.972818681853251
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCC(c2ccccc2)CC1,[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],-1.263460632855187
O=C(C1C[NH2+]CC1c1ccccc1)N1CCC(c2ccccc2)CC1,[O][=C][Branch1][S][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],-1.263460632855187
CN1C(=O)CC(C)(C2CC2c2ccccc2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][=C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][N],-1.2460051937636702
CN1C(=O)CC(C)([C@H]2C[C@@H]2c2ccccc2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][=C][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][N],-1.889247052195975
CC1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N,[C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N],-1.1409451777391908
CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N,[C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N],-1.7996155944029735
CC(NC(=O)c1cc(C(=O)NCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.0810890056618347
CC(NC(=O)c1cc(C(=O)NCC(O)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.3507663738365114
COCC(Oc1cc(CC2CS(=O)CC([NH2+]CCCOC(C)(C)C)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Ring2][=C][O][C][=C][C][Branch2][Ring1][=N][C][C][C][S][=Branch1][C][=O][C][C][Branch1][=C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2][N][C][Branch1][C][F][Branch1][C][F][F],-1.0562425803783781
COCC(Oc1cc(CC2CS(=O)CC([NH3+])C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Ring1][S][O][C][=C][C][Branch1][P][C][C][C][S][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][Ring1][Branch2][O][=C][C][Branch1][C][F][=C][Ring1][P][N][C][Branch1][C][F][Branch1][C][F][F],-1.9305170404901812
Nc1c(F)cc(CC2CS(=O)(=O)CC([NH3+])C2O)cc1OC(C(F)(F)F)C(F)(F)F,[N][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][Ring1][=Branch2][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],-1.0562425803783781
[NH3+]C1CS(=O)(=O)CC(Cc2ccc(O)c(Br)c2)C1O,[NH3+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],-1.7996155944029735
CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)CCO1,[C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][C][C][O][Ring2][Ring1][Ring2],-0.9070778717453127
COc1cccc(-c2cccc(C3(C)N=C(N)CCO3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][Branch1][C][C][N][=C][Branch1][C][N][C][C][O][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2],-1.0562425803783781
CC(NC(=O)c1cc(CNC(=O)C(C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-0.8758974623585577
CC(NC(=O)c1cc(CNC(=O)C([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.2477938235727146
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ncc(C(C)(C)C)o2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][C][Ring1][N],-0.8259426471415026
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2nc(C(C)(C)C)co2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][O][Ring1][=Branch2][C][C][Ring1][N],-1.5262435880112932
COc1cccc(-c2cccc(CCc3cc(=O)n(C)c(N)n3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][=C][Ring1][P][=C][Ring2][Ring1][#Branch1],-0.776176128308899
Cn1c(N)nc(CCc2cccc(-c3ccccc3)c2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O],-0.9171674506527644
CC1(c2cccc(-c3cncc(F)c3)c2)N=C(N)C2CCCCN21,[C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][C][C][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][#Branch1],-0.760424574502828
CC1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@H]2CCCCN21,[C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][C@H1][C][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][#Branch1],-1.2079800286756814
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],-0.7430141838159605
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],-1.2725080027969764
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccncc3Cl)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1],-0.5539325001115151
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccncc3)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1],-0.7522509652017231
COc1ccc(C2(c3cccc(-c4cc(Cl)ccc4F)c3)COC(N)=N2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][=C][C][O][C][Branch1][C][N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],-0.5284736098018035
COc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)COC(N)=N2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][C][O][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],-0.5461898984839422
COCCCC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc2cccc1c2,[C][O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][O][C][C][=C][C][=C][C][Ring2][Ring2][#Branch2][=C][Ring1][=Branch1],-0.5200876188305917
COCCOC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc2cccc1c2,[C][O][C][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][O][C][C][=C][C][=C][C][Ring2][Ring2][#Branch2][=C][Ring1][=Branch1],-1.0562425803783781
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ncc(C(C)(C)C)o2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][C][C][C][C][Ring1][#C],-0.46054581920086674
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2nc(C(C)(C)C)co2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][O][Ring1][=Branch2][C][C][C][C][C][Ring1][#C],-1.9031297662447884
COC(CNc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,[C][O][C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],-0.4437710124409907
COC(CNc1ccc(F)cc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,[C][O][C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],-0.4437710124409907
COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)n2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],-0.3436398568486998
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],-1.4317573097382994
NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1Cc1cc(F)cc(F)c1,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],-0.33771599163723937
NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1Cc1ccccc1,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.38231658838348137
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1],-0.24082928756465907
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(F)nc3)ccc1O2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1],-0.2788548243391552
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCO3)c2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=C][Ring1][O][C][C][Ring1][=C],-0.13700847435455896
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3(C)CCCO3)c2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][C][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][#C],-0.13700847435455896
CCCc1n[nH]c2ccc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)(C)C)c4)C3O)cc12,[C][C][C][C][=N][NH1][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][#C][Ring2][Ring1][N],0.17595580177597578
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]ncc4c3)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][#C][C][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][C][O][=C][Ring2][Ring1][O],-0.4328261085436024
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(CC(C)(C)C)n2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][#Branch2][C][C][C][C][C][Ring1][S],0.19097424111561595
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(C(C)(C)C)n2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][C][C][C][C][C][Ring1][#C],-0.5097278981698439
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C(C)(C)c1cccc(C(C)(C)C)c1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2],0.20672572058438607
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(C(C)(C)C)c1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2],-0.39757216371459553
NC1=[NH+]C(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCO3)C2=NCCCN21,[N][C][=NH1+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][#C],0.27876599937350915
NC1=[NH+][C@@](c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OC(F)(F)O3)C2=NCCCN21,[N][C][=NH1+1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][P],-0.2156599410439105
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)no2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][#Branch2][C][C][C][C][C][Ring1][S],0.32419003040738653
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)no2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][C][C][C][C][C][Ring1][#C],-0.7953503201461423
NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCN21,[N][C][=NH1+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][N][Ring1][Branch1][Ring2][Ring1][S],0.5025437264599362
CC1(C)CN2C(=N1)[C@@](c1ccc(OC(F)(F)F)cc1)(c1cccc(-c3cccnc3F)c1)[NH+]=C2N,[C][C][Branch1][C][C][C][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][NH1+1][=C][Ring2][Ring1][=C][N],0.22328539519400356
CC(C)(C)c1ccnc(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][=N][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],0.555011737162806
CC(C)c1ccnc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1,[C][C][Branch1][C][C][C][=C][C][=N][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],-0.7837730288257232
CC#Cc1cncc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1,[C][C][#C][C][=C][N][=C][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][C][=C][Ring1][S][O][=C][Ring2][Ring1][#Branch1],0.5900834812660749
CC1=NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N,[C][C][=N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][Branch1][N],0.0652384941028647
Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O,[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][Ring2][Ring2][C][=O],0.7105698997402915
Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]C(C)c1cccc(C(C)C)c1)NC2=O,[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][Ring2][Ring2][Ring1][=O],0.4906587530490125
COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1C#N,[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C][#N],0.7128838712583468
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],0.3336167435982322
Cc1ccoc1C(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1,[C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][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],0.7263214535463627
CN1C(=O)C(c2cccc(NC(=O)c3ccco3)c2)(C2CCCCC2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch2][N],0.4305034476708125
CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1,[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][O][C][C][Branch1][C][N][=N][Ring2][Ring1][Branch2],0.80861150812746
CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)COCC(N)=N1,[C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring1][P][F][C][O][C][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2],0.6882959167718665
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N],0.8191972885217734
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncc(Cl)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N],0.8191972885217734
O=C(C1C[NH2+]CC12CCCc1nc(Cl)ccc12)N1CCC(c2ccccc2)CC1C1CCCCC1,[O][=C][Branch2][Ring1][Branch2][C][C][NH2+1][C][C][Ring1][Branch1][C][C][C][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1],0.8301421924191618
Cc1ccc2c(n1)CCCC21C[NH2+]CC1C(=O)N1CCC(c2ccccc2)CC1C1CCCCC1,[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][NH2+1][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1],0.7603361955609902
COc1ccc(F)c(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1,[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][=C][C][=C][C][=C][C][Branch2][Ring2][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][#C],0.831924875244094
COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N4CCCN=C43)c2)c1F,[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=C][C][=C][C][Branch2][Ring1][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring1][S][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N][F],0.46767224704664534
CCOC[C@H]1CCCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,[C][C][O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],0.8653965089346753
COC[C@H]1CCCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,[C][O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],0.8191972885217734
CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,[C][C][C][=C][NH1][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch2][Ring2][Ring2][=Branch1],0.8653965089346753
CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,[C][C][C][=C][N][Branch1][C][C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][#Branch2][Ring2][Ring2][=Branch1],0.7263214535463627
NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12,[N][C][=N][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][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=N][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring2][Ring1][P][Ring1][Branch2],0.8988285208436091
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],0.4305034476708125
CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][Branch1][C][C][S][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N],0.9049778510902229
CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cccc(C#N)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][S][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N],0.6742571687274095
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)C2,[C][C][C][=C][N][C][=C][Branch2][Branch1][Ring2][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring2][Branch1],0.9049778510902229
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C)cc13)N(C)S(=O)(=O)C2,[C][C][C][=C][N][C][=C][Branch2][Ring2][=Branch1][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][=N],0.46095081692843753
CCn1ccc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,[C][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch1][Ring2][Ring2][=Branch2],0.9049778510902229
CCn1ccc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]C(C)(C)c3cccc(OC)c3)cc21,[C][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring2][=Branch1][Ring2][Ring2][=Branch2],-1.46068797503541
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)N(C)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][O][Ring2][Ring1][Branch2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][S],0.9500987346089813
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)N(CC)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][O][Ring2][Ring1][Branch2][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][P],0.9500987346089813
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N],0.9841138483101157
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N],0.8912375673108965
CC(C)c1cccc(C[NH2+]CC(O)C2COCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2][=C][Ring2][Ring2][Branch1],1.0221390133981045
CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COCCCCCNC2=O)S(C)(=O)=O,[C][N][Branch2][Ring2][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][C][C][N][C][Ring2][Ring1][N][=O][S][Branch1][C][C][=Branch1][C][=O][=O],-0.851276873796762
CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O,[C][C][N][C][=C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][C][=C][Branch1][C][C][C][Ring2][Ring1][=C][=O],1.0323888635273797
Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O,[C][C][=C][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][=C][N][Branch1][C][C][C][Ring2][Ring1][=C][=O],0.5911436798586768
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCc2nc(N)ncc2C1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1],1.0652487012274192
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCc2nc(C)ncc2C1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1],0.4539323349538257
CCCN(CCC)C(=O)c1cc(Sc2ccccc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][#Branch1],1.089173864334595
CCCN(CCC)C(=O)c1cc(Sc2ccc(OC)cc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=C][S][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][=Branch2],0.8532124022229078
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(S(=O)(=O)c2ccccc2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][=Branch2],1.1431061712004909
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(S(=O)(=O)c2ccc(OC)cc2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring2][Ring2][O],1.1150152943973235
COC[C@H]1CCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,[C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],1.1738764616954078
CCOC[C@H]1CCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,[C][C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],1.1150152943973235
COCc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)NC2=O,[C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][=N][C][Branch1][C][O][C][NH2+1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][N][N][C][Ring2][Ring2][Ring2][=O],1.2078912037100353
Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)NC2=O,[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][=N][C][Branch1][C][O][C][NH2+1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][N][N][C][Ring2][Ring2][Ring2][=O],1.0025671169983579
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][=Branch1][#Branch1][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][/C][Branch1][C][C][=N][\O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring2][#C],1.2078912037100353
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OCc2ccccc2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][S][/C][Branch1][C][C][=N][\O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][O],0.5597948964842457
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)cc13)N(CC)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring2],1.2890260566273382
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)cc13)N(C)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1],1.2078912037100353
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1cccc(-c3nccs3)c1)NC(=O)C1CCCO1)CC1(CCC1)O2,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring1],1.3230415420149806
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1cccc(-c3nccs3)c1)NC(=O)[C@@H]1CCCO1)CC1(CCC1)O2,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring1],1.200795485279267
COc1cc(Cl)cc(C[NH+]2CCC(NC(=O)COc3ccc(S(N)(=O)=O)cc3C)CC2)c1OC(C)C,[C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring2][Branch2][C][NH1+1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=C][O][C][Branch1][C][C][C],-1.702405969093101
COc1cc(Cl)cc(C[NH+]2CCC(NC(=O)COc3ccc(S(N)(=O)=O)cc3)CC2)c1OC(C)C,[C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring2][#Branch1][C][NH1+1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N][O][C][Branch1][C][C][C],-1.9709251621119275
COc1ccc(-c2nsc(C)c2C(=O)/N=C(/N)NCc2cc(C)c(NC(C)=O)c(Cl)c2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][N][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/N][=C][Branch1][C][/N][N][C][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][N][C][=C][Ring2][Ring1][#C],0.9500987346089813
COc1ccc(-c2nsc(C)c2C(=O)/N=C(/N)NCc2cc(Cl)c(N)c(Cl)c2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/N][=C][Branch1][C][/N][N][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][N],0.7263214535463627
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2,[C][C][N][C][=C][C][=C][Branch2][Ring2][S][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N][Ring2][Ring1][#C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring2],1.089173864334595
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2,[C][C][N][C][=C][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1],1.3976541887818341
CC#Cc1cncc(-c2cccc(C3(C4CC4)NC(=[NH2+])N(C)C3=O)c2)c1,[C][C][#C][C][=C][N][=C][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][Ring1][#Branch2][=O][=C][Ring1][P][=C][Ring2][Ring1][#Branch1],1.3728073918118708
CN1C(=[NH2+])NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O,[C][N][C][=Branch1][C][=NH2+1][N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O],0.6008458127512191
Cn1c(N)nc([C@H]2C[C@H]2c2ccccc2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch1][=C][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][S][=O],-2.3881370218999134
Cn1c(N)nc(C2CC2c2cccc(Br)c2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch1][P][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][C][Ring1][P][=O],-2.577841875202016
CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N,[C][N][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N],-1.5149041760553617
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N,[C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N],-2.023393098477496
COc1cncc(-c2cccc(CNc3cccnc3N)c2)c1,[C][O][C][=C][N][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#C][=C][Ring2][Ring1][Branch1],-1.5037975885274233
Nc1ncccc1NCc1cccc(-c2cccnc2)c1,[N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N],-1.7996155944029735
CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(Br)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C@][Branch2][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][=N][N][=C][Ring2][Ring1][C][N],-1.4771416446532275
CC(C)COc1ccc2c(c1)C1(CC(C)(C)O2)N=C(N)N(C)C1=O,[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O],-0.0411497064857719
NC1=N[C@@]2(c3cccc(-c4cncc(Cl)c4)c3)CCCC[C@H]2O1,[N][C][=N][C@@][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][C][C][C@H1][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1],-1.109677868047097
NC1=NC2(c3cccc(-c4cccnc4F)c3)CCCCC2O1,[N][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1],-1.5537946273316752
CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21,[C][C][C@@H1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-0.9410926137599404
CCC(CC(=O)N(C)CC1CCCCC1)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.2263350463657314
COc1cccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-0.8055459040453941
Cn1c(N)nc(C2CC2c2cccc(-c3ccccc3)c2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=C][C][Ring2][Ring1][=Branch1][=O],-2.741247603676655
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(C)=O)C1,[C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][=C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][=O][C][Ring1][=N],-0.7352552279820788
CCCCNC(=O)C(C)CC(O)C(Cc1ccccc1)NC(=O)C1CCCC(C(NC(C)=O)C(C)C)C1,[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][#C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][Ring1][=C],-0.24082928756465907
COc1ccc([C@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F,[C][O][C][=C][C][=C][Branch2][Ring1][P][C@H1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][=C][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][F],-0.6883842957137042
COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][=C][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],-0.8747663459804184
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][#Branch2][C][C][Ring1][=N],-0.06911584529718584
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccc(CC(C)(C)C)s2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][#Branch2][C][C][Ring1][=N],-0.46861743772444725
COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Branch1][C@][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1],-0.0004918858686151791
COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1],0.10983938819831253
CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2Br)C(=O)[O-])=[NH+]1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][S][C][=C][Ring1][Branch1][Br][C][=Branch1][C][=O][O-1][=NH1+1][Ring2][Ring1][Branch2],0.0652384941028647
CCCc1cscc1C[C@H](NC1=[NH+]C(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],[C][C][C][C][=C][S][C][=C][Ring1][Branch1][C][C@H1][Branch2][Ring1][=Branch2][N][C][=NH1+1][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1],-0.15328953275852042
COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],0.20672572058438607
CN1C(=O)CC(C)(CCc2cccc(-c3ccccc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][=Branch1][N],-0.3975717920280888
NC1=[NH+][C@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21,[N][C][=NH1+1][C@][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][P],0.2099705437906034
NC1=[NH+]C(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21,[N][C][=NH1+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][#C],0.8641573061202962
O=C([C@@H]1C[NH2+]C[C@]12CCCc1ccccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1,[O][=C][Branch2][Ring1][Branch1][C@@H1][C][NH2+1][C][C@][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.29960200158360456
O=C(C1C[NH2+]CC12CCCc1cc(Br)ccc12)N1CCC(c2ccccc2)CC1c1ccccc1,[O][=C][Branch2][Ring1][Branch2][C][C][NH2+1][C][C][Ring1][Branch1][C][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.5456534142892503
Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NC3CCCCC3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],0.5277130729806848
Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)N(C)C3CCCCC3)cc2c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],-0.8451271718636407
CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C@][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N],0.6674602862482785
CN1C(=O)C2(CC(C)(C)C(F)(F)c3ccc(-c4cncnc4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N],-0.44226099883760217
C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C@@H1][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.8532124022229078
CC(NC(=O)c1cc(COC(=O)C([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.0652384941028647
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C,[C][C][N][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][C],0.9666584092185988
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc2c1CCCS(=O)(=O)N2C,[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][S][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][C],0.9666584092185988
COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2,[C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][Branch1],1.0025671169983579
CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2,[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][Branch1][C][O][C][NH2+1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][Branch1],1.6934717486335766
CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2],1.2459163687980248
CC(C)CNC(=O)C([NH2+]CC(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(C)O,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][#C][NH2+1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][Branch1][C][C][O],0.8780584558198576
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCC)CC[NH2+]2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][C][C@@H1][Branch1][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C],1.2890260566273382
C/C=C\C=C\C[C@H]1CC[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N(CCC)CCC)c2)C1,[C][/C][=C][\C][=C][\C][C@H1][C][C][NH2+1][C@@H1][Branch2][Branch1][=Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][=C][Ring1][S][C][Ring2][Ring2][Branch1],1.0652487012274192
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1,[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1],-2.8815607468198254
CCC(CC(=O)NCC1CCOCC1)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.5429886084275686
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC[NH+]1CCOCC1,[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],-2.481664423322117
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1,[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2],-2.3982010287756825
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCCC1CC[NH2+]C1,[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH2+1][C][Ring1][Branch1],-2.280862646341258
CCC(CC(=O)NCC[NH+]1CCOCC1)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.2779408930469356
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1,[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1],-2.267501705810988
C[NH+]1CCC(NC(=O)CCCn2c(N)nc3cc(Cl)ccc32)CC1,[C][NH1+1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring2][Ring1][#Branch1],-2.1801358259528296
CCC(CC(=O)NCCC1CC[NH2+]C1)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH2+1][C][Ring1][Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.120279802550076
CCC(CC(=O)NCC1CC1)n1c(N)nc2cc(Cl)ccc21,[C][C][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-2.086264911860846
NC1=NC2(c3cccc(NC(=O)c4ccccn4)c3)CCCCC2O1,[N][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C][C][C][C][C][C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2],-2.023393098477496
NC1=NC2(c3cccc(Br)c3)CCCCC2O1,[N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][=N][O][Ring1][S],-2.023393098477496
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O],-2.023393098477496
COc1cc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)ccn1,[C][O][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][C][=N][Ring2][Ring1][Branch2],-1.8475318578036692
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)c2cccnc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][O],-1.7996155944029735
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)CNS(=O)(=O)c2cccc(OC)c2)c2cccnc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],-1.7996155944029735
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(=O)c2cccc(OC)c2)c2cccnc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][C],-1.7996155944029735
CC(NC(=O)c1cc(N(C)S(C)(=O)=O)cc(S(=O)(=O)CCC([NH3+])(CO)Cc2ccccc2)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.7996155944029735
CC(NC(=O)c1cc(SCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][S][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.7996155944029735
CC(NC(=O)c1cc(NCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.7996155944029735
CC(=O)N1CCC(OC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)CC1,[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][Ring2][Ring1][#Branch1],-1.7421719651053327
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc3ccoc3n2)=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][O][C][Ring1][Branch1][=N][Ring1][=Branch2][=N][Ring2][Ring1][=C],-1.701094436084457
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.686763691120091
Cn1c(N)nc(C2CC2c2ccc(-c3ccco3)cc2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][=C][C][Ring2][Ring1][Branch1][=O],-1.6292732293225667
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1,[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.6181393600050136
COc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)n1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2],-1.5964718207414303
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-1.575837867316547
CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCc3ccccc3)(CC(C)C)C2=O)cc1,[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=N][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2],-1.575837867316547
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1,[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.5558618733463765
Cn1c(N)nc(C2CC2c2ccc(-c3ccsc3)cc2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O][=C][C][Ring2][Ring1][Branch1][=O],-1.5524089800335337
NC1=NC2(c3cccc(-c4cncc(Cl)c4)c3)CCOCC2O1,[N][C][=N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][O][C][C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1],-1.5475120103036466
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-1.5345678790223403
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1,[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch2],-1.5133406395949638
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccccc2)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-1.5117695950671244
Cc1nc(C(=O)Nc2cccc(C34CCOCC3OC(N)=N4)c2)co1,[C][C][=N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][C][C][O][C][C][Ring1][=Branch1][O][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][O][Ring2][Ring1][Branch2],-1.4889326557151792
NC1=NC2(c3cccc(-c4cncnc4)c3)CCCCC2O1,[N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1],-1.463443584461098
Cn1c(N)nc(C2CC2c2ccc(-c3cccc(OCC4CC4)c3)cc2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch2][Ring2][C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][=C][Ring1][P][=C][C][Ring2][Ring1][O][=O],-1.4522778244412429
CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(OC)c2)=CN(CC(=O)OC(C)C)C=C1C(=O)N[C@H](C)c1ccccc1,[C][C][C][C@H1][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring2][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.4235837004371947
CC(NC(=O)c1cc(-c2nnc(C(C)([NH3+])Cc3ccccc3)s2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.4098437883443757
CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N1CCOCC1,[C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],-1.3932270226872807
CC(NC(=O)c1cc(CCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.3166074174571634
CC1=C(C(=O)NOCc2ccccc2)[C@@H](c2ccccc2)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O,[C][C][=C][Branch1][S][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][Branch1][C][C][N][Ring2][Ring2][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O],-1.3018632827596976
COc1cccc(-c2cccc(C3(C)N=C(N)CN3C(C)=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][C][N][Ring1][#Branch1][C][Branch1][C][C][=O][=C][Ring1][S][=C][Ring2][Ring1][=Branch1],-1.2800203074648044
CC(NC(=O)c1cc(N(C)S(C)(=O)=O)cc(-n2cc(C(C)([NH3+])Cc3ccccc3)nn2)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][#C][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.2139772648036258
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(OS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][Ring2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-1.1409451777391908
COc1cncc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)n1,[C][O][C][=C][N][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2],-1.1308552271452323
CN1C(=O)CC(C)(C2CC2c2cccc(-c3cccnc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][N],-1.109677868047097
COc1ccc(C2(c3cccc(-c4cncnc4)c3)COC(N)=N2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][O][C][Branch1][C][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],-1.0985440730668448
CC1CC2(CC[NH+]1Cc1cccc(OC3CCCC3)c1)CNS(=O)(=O)N2c1cccc(F)c1,[C][C][C][C][Branch2][Ring1][=Branch2][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],-1.0870128708732951
NC1=NC2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CO1,[N][C][=N][C][Branch2][Ring1][S][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring1][S][Ring2][Ring1][Ring1][C][O][Ring2][Ring1][#Branch1],-1.0804902930363394
CC(NC(=O)c1cc(C[NH2+]CC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][NH2+1][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.0594551411957867
CC(C)(C)OC1CC1C[NH2+]C1CS(=O)(=O)CC(Cc2cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c2)C1O,[C][C][Branch1][C][C][Branch1][C][C][O][C][C][C][Ring1][Ring1][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],-1.0562425803783781
COCCOC1CCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc2cccc1c2,[C][O][C][C][O][C][C][C][C][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][O][C][C][=C][C][=C][C][Ring2][Ring2][#Branch2][=C][Ring1][=Branch1],-1.0562425803783781
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCCC3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][C],-1.0562425803783781
CC(CC(O)C(COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC1CC1,[C][C][Branch2][=Branch1][O][C][C][Branch1][C][O][C][Branch2][Ring1][C][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],-1.0562425803783781
COC(C[NH2+]Cc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,[C][O][C][Branch1][N][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],-1.0562425803783781
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC[NH2+]C1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][NH2+1][C][Ring1][S],-1.0562425803783781
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2nc(CC(C)(C)C)cs2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][#Branch2][C][C][Ring1][=N],-1.0348897852489327
CC1(c2cccc(NC(=O)c3ccccn3)c2)CSC(N)=N1,[C][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C][C][S][C][Branch1][C][N][=N][Ring2][Ring1][Branch1],-1.021509368345696
CN1C(=O)C2(CC(C)(C)Oc3ccc(N4CCCCC4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N],-1.0098324650413977
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],-0.9870150020624195
COc1ccc(C2(c3cccc(-c4cncnc4)c3)CCC(N)=N2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][C][Branch1][C][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],-0.9801411804763366
COc1cccc(-c2cccc(C3(C)N=C(N)CS3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][Branch1][C][C][N][=C][Branch1][C][N][C][S][Ring1][#Branch1][=C][Ring1][=N][=C][Ring2][Ring1][Ring1],-0.9801411804763366
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-0.9801411804763366
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3nccn3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],-0.9718629042548573
CN1C(=O)CC(C)(C2CC2c2cccc(-c3ccsc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][N][=C][Ring2][Ring1][=Branch1][N],-0.963366299379159
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc3ccccc3c(=O)[nH]2)=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=N][Ring2][Ring1][S],-0.9515299425633528
Cc1cnc(C(=O)Nc2cccc(C3(C)N=C(N)CN(C)C3=O)c2)cn1,[C][C][=C][N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][C][N][Branch1][C][C][C][Ring1][=Branch2][=O][=C][Ring1][S][C][=N][Ring2][Ring1][=Branch2],-0.944715665155693
COC(COc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,[C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],-0.9171674506527644
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccncc4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N],-0.9055366364753354
Cc1cccc(Cc2cc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)C)c4)C3O)ccc2O)c1,[C][C][=C][C][=C][C][Branch2][Branch1][Ring2][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][=C][Ring2][Ring2][Ring1],-0.901912247008157
CN1C(=O)CC(C)(C2CC2c2cccc(-c3cccs3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O][N][=C][Ring2][Ring1][=Branch1][N],-0.8966625467831157
CC1CC2(CC[NH+]1Cc1ccc3[nH]ccc3c1)CN(C)S(=O)(=O)N2c1cccc(F)c1,[C][C][C][C][Branch2][Ring1][Ring2][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],-0.8966625467831157
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][Ring2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-0.8632351437868687
CCCCNC(=O)NCc1ccc(CN2C(=N)NC(C)(CC3CCCCC3)C2=O)cc1,[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=N][N][C][Branch1][C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1],-0.8324648532919516
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CC[NH2+]CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][NH2+1][C][C][Ring1][S],-0.8124888593217812
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.81042161330708
CS(=O)(=O)N(c1ccccc1)c1ccnc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][S],-0.8034336096260434
CN1C(=O)CC(C)(C2CC2c2cccc(CCc3ccccc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][=Branch2][N],-0.760424574502828
NC1=NC2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CS1,[N][C][=N][C][Branch2][Ring1][S][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring1][S][Ring2][Ring1][Ring1][C][S][Ring2][Ring1][#Branch1],-0.760424574502828
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2ccncc2)S(=O)(=O)N3c2cccc(F)c2)c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][P],-0.760424574502828
O=C(C1C[NH2+]CC12CCCc1ccccc12)N1CCC(c2ccccc2)CC1,[O][=C][Branch2][Ring1][Branch1][C][C][NH2+1][C][C][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],-0.760424574502828
CS(=O)(=O)c1ccc(-c2ccccc2C2C[NH2+]CC2C(=O)N2CCOCC2c2ccccc2)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],-0.760424574502828
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3COCCO3)c2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][C][O][C][C][O][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][#C],-0.760424574502828
CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)n1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][S],-0.729088948830745
COc1cccc(-c2cccc(C3(C)N=C(C)C(N)=N3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][Branch1][C][C][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2],-0.7173149610108148
Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CCC3)cc2)n1,[N][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][C][=C][Ring1][=N][=N][Ring2][Ring1][#C],-0.7079566381372591
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2n[nH]c(=O)[nH]2)=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=N][Ring2][Ring1][O],-0.7050953954062786
COc1ccc(C2(c3cccc(-c4cccnc4)c3)CC(OC)C(N)=N2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Branch1][Ring1][O][C][C][Branch1][C][N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],-0.6883842957137042
COc1cccc(-c2cccc(C3(C)COCC(N)=N3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][Branch1][C][C][C][O][C][C][Branch1][C][N][=N][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2],-0.6883842957137042
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2cccnc2)S(=O)(=O)N3c2cccc(F)c2)c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][P],-0.6781345199217306
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2csc(CC(C)(C)C)n2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][C][Ring1][=N],-0.6728848940339902
COc1cccc(-c2cccc(C3(C4CCOCC4)N=C(C)C(N)=N3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=N][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],-0.6675487395274171
CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCC3CCCCC3)(CC(C)C)C2=O)cc1,[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=N][N][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2],-0.6675487395274171
CN1C(=O)CC(C)(C2CC2c2cccc(/C=C/c3ccccc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][=Branch2][N],-0.6566038356300288
CCCCNC(=O)C(C)CC(O)C(Cc1ccccc1)NC(=O)C1CCCC(C2(NC(C)=O)CCCC2)C1,[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][S][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][C][C][Ring1][=Branch2][C][Ring1][#C],-0.6335336258262828
CN1C(=O)C(c2ccccc2)(c2ccncc2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][N],-0.6311334973759014
CC1=NC(Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N,[C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][Branch2][N],-0.6213495191145152
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2C2CC2)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#Branch1][N][C][Branch1][=C][C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][#Branch2],-0.5995188838116552
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)ncn2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=N][Ring1][#Branch2][C][C][C][C][C][Ring1][S],-0.5995188838116552
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CC4CC3CO4)c2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][N][C][C][C][C][Ring1][Branch1][C][O][Ring1][Branch1][=C][Ring1][=N][C][C][Ring1][S],-0.595508460738294
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCOC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][O][C][Ring1][S],-0.595508460738294
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccccn4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N],-0.5904923283142587
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2nccs2)S(=O)(=O)N3c2cccc(F)c2)c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=N][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][S],-0.5674172122486195
CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CC3CCCCC3)(CC3CCCCC3)C2=O)cc1,[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=N][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][N],-0.5523987729089793
CC(NC(=O)c1cc(-c2noc(C(C)([NH3+])Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-0.5461898984839422
CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COC(N)=N1,[C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][O][C][Branch1][C][N][=N][Ring2][Ring1][=Branch1],-0.5398594825711112
COc1cccc(-c2cccc(C3(C)CCSC(N)=N3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][Branch1][C][C][C][C][S][C][Branch1][C][N][=N][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2],-0.5366472934402092
COc1cccc(-c2cccc(C3(C)CSCC(N)=N3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][Branch1][C][C][C][S][C][C][Branch1][C][N][=N][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2],-0.5366472934402092
CC1(C)Cc2ccc(-c3cncc(Cl)c3)cc2C2(CSC(N)=N2)C1,[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][Branch1][#Branch2][C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1],-0.5356771173196059
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CC4CCC3C4)c2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring1][=N][C][C][Ring1][S],-0.5200876188305917
COC(COCC1CC1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,[C][O][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],-0.5132183318198951
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2ccncc2)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#Branch2][N][C][Branch1][P][C][C][=C][S][C][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][=N],-0.5114779469194607
CC(NC(=O)c1cc(-c2nc(C(C)([NH3+])Cc3ccccc3)no2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-0.5079687059321547
COc1ccc(COCC(CC(O)C(COc2cc(F)cc(F)c2)NC(=O)c2cc(N(C)CC3CC3C)nc(N(C)S(C)(=O)=O)c2)OC)cc1,[C][O][C][=C][C][=C][Branch2][=Branch1][O][C][O][C][C][Branch2][=Branch1][C][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][O][C][C][=C][Ring2][Ring2][S],-0.5026321797390748
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2ncco2)S(=O)(=O)N3c2cccc(F)c2)c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=N][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][S],-0.48417891105083266
CC1CC2(CC[NH+]1Cc1cccc(-c3ccccc3Cl)c1)CNS(=O)(=O)N2c1cccc(F)c1,[C][C][C][C][Branch2][Ring1][#Branch2][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][=N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],-0.48417891105083266
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCCO3)c2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][#C],-0.48417891105083266
CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O,[C][C][C][C][C][C][C][N][Branch2][Ring2][=C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring1][S][=O],-0.4646070146510861
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3ccnc3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],-0.4646070146510861
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2ncccn2)S(=O)(=O)N3c2cccc(F)c2)c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][P],-0.4437710124409907
CCc1cn2c3c(ccc(C(=O)NC(COc4cc(F)cc(F)c4)C(O)CC(COCc4ccc(OC)cc4)OC)c13)N(C)S(=O)(=O)CC2,[C][C][C][=C][N][C][=C][Branch2][Branch1][#C][C][=C][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][Branch1][S][C][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring2][Branch2][Ring2][Ring2][Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=N],-0.4437710124409907
CC1=NC(c2cccc(-c3cccnc3)c2)(C2CCCCC2)N=C1N,[C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch1][N],-0.42149732682177143
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCNC3=O)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][C],-0.42149732682177143
COc1cccc(C(=O)Nc2cccc(C3(C4CCCCC4)N=C(N)N(C)C3=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][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][=C][Ring2][Ring1][=N],-0.41213863226170894
CC1(C)Cc2ccc(-c3cncnc3)cc2C2(COC(N)=N2)C1,[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][=Branch1],-0.40927738953072845
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCOC3=O)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][C],-0.39757216371459553
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCOCC3=O)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1],-0.39757216371459553
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cc[nH]n2)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][C][=C][NH1][N][=Ring1][Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][N],-0.3874822131206371
CNC(=O)c1cc(C(=O)NC(COCc2cc(F)cc(F)c2)C(O)CC(C)C(=O)NC(C(=O)NCc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1,[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][P],-0.3874822131206371
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)c2cccnc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][C],-0.371730733651867
Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CC3)cc2)n1,[N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][O][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=N][Ring2][Ring1][=C],-0.371730733651867
CCc1n[nH]c2ccc(C[NH+]3CCC4(CC3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)cc12,[C][C][C][=N][NH1][C][=C][C][=C][Branch2][Ring2][#Branch1][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#C][Ring2][Ring1][N],-0.3436398568486998
CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)c1,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][=C][Ring2][Ring1][#C],-0.3436398568486998
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3ccco3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],-0.3436398568486998
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],-0.33771599163723937
NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CC1CCCO1,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][C][C][C][O][Ring1][Branch1],-0.32553188492547247
CN1C(=O)C(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][N][=C][Ring2][Ring1][#Branch1][N],-0.31926272294899716
CC1(c2cccc(-c3cncnc3)c2)N=C(N)CCS1,[C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][C][S][Ring2][Ring1][Ring1],-0.3128695663537828
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCNC3=O)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1],-0.3128695663537828
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][Ring1][=C],-0.3063473602033337
Nc1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],-0.3063473602033337
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCC3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],-0.2928934980463113
O=C(NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cccc(N2c3ccccc3OS2(=O)=O)c1,[O][=C][Branch2][Ring2][#Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][Ring1][=Branch2][=Branch1][C][=O][=O][=C][Ring1][P],-0.2824221970961578
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(CC(C)(C)C)n2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][#Branch2][C][C][Ring1][=N],-0.26790992044176687
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(=O)OCc3ccccc3)ccc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring2][=N],-0.26417737020104765
CN1C(=O)C(c2cccc(NC(=O)c3cccn3C)c2)(C2CCCCC2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][Ring1][#C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][O][N],-0.26417737020104765
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(C(=O)OCc2ccccc2)C1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2],-0.26417737020104765
Nc1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],-0.260401555650913
CC(NC(=O)c1cc(-c2n[nH]c(C(C)([NH3+])Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,[C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][NH1][C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-0.2495874854039928
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2ncco2)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][=N][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][N],-0.24880129410436025
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCC3=O)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][C],-0.24880129410436025
Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],-0.24483971063802085
COc1cccc(-c2cccc(C3(C4CCN(C(C)=O)CC4)N=C(C)C(N)=N3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][Branch1][S][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][S][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],-0.24082928756465907
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCC3=O)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][C],-0.24082928756465907
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)CS2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],-0.23676816645174126
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cncc(CC(C)(C)C)c2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][N][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][Ring1][=C],-0.23265560392625328
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CS1,[N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][S][Ring2][Ring1][#Branch1],-0.22426961295504158
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@H]3CCOC3)c2)CC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][O][C][C][Ring1][=C],-0.22426961295504158
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2noc(=O)[nH]2)=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=N][Ring2][Ring1][O],-0.2199932853545636
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCOCC3=O)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][N][C][C][C][O][C][C][Ring1][#Branch1][=O][=C][Ring1][=C][C][C][C][C][C][Ring2][Ring1][Ring2],-0.2199932853545636
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)c[n+]([O-])c2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][N][C][C][Ring1][#C],-0.20681454555003145
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2sccc2Br)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][S][C][=C][C][=Ring1][Branch1][Br][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][Branch2],-0.20229900051364033
CN1C(=O)C2(CC(C)(C)C(=O)c3ccc(-c4cncnc4)cc32)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N],-0.19910026643429304
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCOCC3)c2)CCCCC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][#Branch1][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1],-0.19771959973534503
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)ccn2)CC1,[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][Ring1][#Branch2][C][C][Ring1][=N],-0.168789008775536
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3nc(C)sc32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],-0.1637048577207174
COc1cccc(-c2cccc(C3(C)N=C(N)CCS3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][Branch1][C][C][N][=C][Branch1][C][N][C][C][S][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2],-0.1637048577207174
CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccoc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][N][=C][Ring2][Ring1][#Branch1][N],-0.1637048577207174
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Ring1][=C],-0.15328953275852042
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCC(c2ccccc2)CC1c1ccccc1,[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.14795300656544055
Nc1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],-0.14252720127337618
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2CCC2CC2)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][N],-0.1313933319558231