index,smiles,selfies,logP,qed,SAS
173028,"Cc1ccnc(N2CCC(c3nc(C(F)(F)F)c[nH]3)CC2)c1[N+](=O)[O-]
",[C][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][Ring1][=Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],3.42412,0.659339308517,3.04153819269838
114084,"CN(CC(=O)N1CCc2ccccc21)Cc1ccc(Cl)nc1
",[C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],2.7561,0.809618206172,2.1604794011428
174437,"C[C@H]1CC(=O)N(CC(=O)NCc2ccc(F)cc2C(F)(F)F)C1=O
",[C][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=Branch1][=O],1.8557,0.672821347769,2.81639789414015
1590,"C[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C)c1nc2ccccc2[nH]1
",[C][C@@H1][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],4.5743,0.626751704163,2.81818960916747
132258,"CCN(CC)C(=O)c1ccc(N[C@H]2CCN(C(C)C)C2=O)cc1Cl
",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][=C][Ring1][S][Cl],3.2432,0.841895192859,2.85180191041234
239209,"Cn1c(C[NH+]2CCC(CS(N)(=O)=O)CC2)nnc1-c1ccccc1
",[C][N][C][Branch2][Ring1][Branch1][C][NH1+1][C][C][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][O][=N][N][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.4345,0.793628640016,3.60955135602622
93903,"O=C(NN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccc(Cl)c1
",[O][=C][Branch2][Ring2][=Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C@H1][Ring1][S][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.877,0.609472817537,3.82400301226428
216997,"COc1cc(/C=C2/NC(=S)NC2=O)ccc1OC(=O)c1cccs1
",[C][O][C][=C][C][Branch1][=N][/C][=C][/N][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O][=C][C][=C][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],2.3211,0.377687369352,2.51083461394477
187929,"CN(C)C(=O)Nc1cccc(C[NH2+]C(C2CC2)C2CC2)c1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][NH2+1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][=C][Ring1][#C],2.0321,0.830534612168,3.24444415093615
194398,"CN(C)S(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)c1
",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S][=C][Ring2][Ring1][=Branch2],3.0817,0.656542035998,2.57903754375253
76082,"Cc1nc(-c2ccc(C)c(-n3cc(C(=O)Nc4ccc(C)c(Cl)c4)c(C)n3)c2)no1
",[C][C][=N][C][Branch2][Ring2][S][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][P][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][C][=N][Ring1][P][=C][Ring2][Ring1][Branch2][=N][O][Ring2][Ring1][=N],5.06168,0.477046622545,2.43194161515577
216859,"Cc1cc(Cl)ccc1NC(=O)[C@H](C)Sc1nnc(C2CC2)s1
",[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2],4.49662,0.769019948954,2.68896488964458
165426,"Cn1c(=O)cc(NCCCN2CCOCC2)n(Cc2ccc(F)cc2F)c1=O
",[C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][#Branch2][=O],1.0077,0.720224312075,2.50685525644455
74012,"COC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1
",[C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C@@H1][Ring1][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][S],4.6286,0.59376391547,3.09695617623432
155172,"CCc1cc(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+](C)C)sc1C
",[C][C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1+1][Branch1][C][C][C][S][C][=Ring2][Ring1][Branch1][C],2.24312,0.808569469828,3.49509741337091
19530,"CCOCCN(C)Cc1ccc(C)s1
",[C][C][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1],2.52482,0.672259467696,2.24599537859155
69042,"Cc1[nH]c2ccc(F)cc2c1CC(=O)N[C@H]1CCS(=O)(=O)C1
",[C][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.46122,0.905955936315,2.82953058951847
76849,"N#C[C@@H](C(=O)CC[C@H]1CCCO1)c1ccc(F)cn1
",[N][#C][C@@H1][Branch1][=C][C][=Branch1][C][=O][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],2.35618,0.817498225992,3.42294503980303
117917,"CCN1C(=O)[C@H]2C=CC=C[C@@H]2NC1=S
",[C][C][N][C][=Branch1][C][=O][C@H1][C][=C][C][=C][C@@H1][Ring1][=Branch1][N][C][Ring1][O][=S],0.8338,0.658207852535,3.98386267802587
132789,"O=C(c1cc(=O)[nH]c([O-])n1)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
",[O][=C][Branch1][#C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][O-1][=N][Ring1][Branch2][N][C][C][C][NH1][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Ring1][=N][C][Ring1][P],0.7103,0.698870543079,3.11769883633195
27899,"CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1nc(-c2ccco2)sc1C
",[C][C][S@@][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][#Branch2][C],3.52112,0.85839931837,3.82573215849842
155737,"Cc1nc(-c2csc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCC(C)C)C3)c2)no1
",[C][C][=N][C][Branch2][Ring2][=Branch2][C][=C][S][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1][=N][O][Ring2][Ring1][O],2.66952,0.726787613134,3.0491236333335
113239,"CCc1ccccc1-n1c(CCl)nc2c(CC)nn(C)c21
",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Ring1][C][Cl][=N][C][C][Branch1][Ring1][C][C][=N][N][Branch1][C][C][C][=Ring1][Branch2][Ring1][=N],3.6226,0.672295991428,2.77878286423921
158685,"CCC[C@@H](O)c1ccn(Cc2cncn2C(C)C)c1
",[C][C][C][C@@H1][Branch1][C][O][C][C][=C][N][Branch1][=C][C][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][=Ring1][=C],3.1473,0.855833190131,3.37976420602588
226795,"CCCn1nnc2cc(C(=O)Nc3cccc(SC)c3)ccc21
",[C][C][C][N][N][=N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2],3.8155,0.701968587522,2.10408382891789
46559,"O=C([C@@H]1CC(=O)N(C2CCCC2)C1)N1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1
",[O][=C][Branch2][Ring1][Ring2][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][N][C][C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P],2.4004,0.741395920087,2.77075755614624
210681,"O=C(NCCC(F)(F)F)Nc1ccc(F)cc1Br
",[O][=C][Branch1][N][N][C][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br],3.6621,0.794810349916,2.12961061829961
95720,"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)Cc1ccc(C[NH3+])cc1
",[C][C@@H1][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2],-0.751,0.789837962287,4.99093591611704
30178,"O=C(NCC[C@H]1CCCO1)c1ccc(Cl)cc1O
",[O][=C][Branch1][O][N][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O],2.3445,0.883028735192,2.47879089510132
12800,"Cc1c(C(=O)Nc2ccc3c(c2)COC3)cccc1[N+](=O)[O-]
",[C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],3.18572,0.686475961214,2.15945760036293
72633,"CCCN1C(=O)C2(OCCCO2)c2cccc(C)c21
",[C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][O][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][S],2.34132,0.820829665048,3.08808021957208
157114,"C=C(C)[C@](C)(C#CC[NH+](CC)CC)OCCC#N
",[C][=C][Branch1][C][C][C@][Branch1][C][C][Branch1][O][C][#C][C][NH1+1][Branch1][Ring1][C][C][C][C][O][C][C][C][#N],1.17958,0.423010876142,5.22927811229589
84790,"C[C@H](CC(=O)N(C)Cc1nccs1)NC(=O)c1ccccc1
",[C][C@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3101,0.890450672636,2.59893362413589
76597,"CCC(CC)N1C(=O)[C@@H](C(C)(C)C)NC(=O)[C@H]1[C@H](C)CC
",[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Ring1][N][C@H1][Branch1][C][C][C][C],2.9628,0.839580609643,3.85071642893755
197149,"NS(=O)(=O)c1ccc(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch1],2.9156,0.577196819819,2.13958487407904
69426,"CC[C@@H]1COCCN1Cc1ccccc1OCc1cccnc1
",[C][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1],3.2714,0.806102830012,2.59612202941356
153633,"C[C@@H]1CCCCN1C(=O)Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O
",[C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][S][=O],3.1059,0.681636983712,2.86798447731283
159707,"COc1ccc(-c2cc(=O)[nH]c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring2][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],1.3506,0.712396538041,3.27710604372458
15428,"COc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][=C][Ring2][Ring1][Branch2],3.1221,0.860997755217,1.77586774310191
188946,"CCC(C)(C)NC(=O)c1ccc(NCC(=O)OC)cc1Cl
",[C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][N][Cl],2.8433,0.786996952768,2.16869664241019
52481,"Cc1ccn2/c(=N/C(=O)[C@@H]3CC=CCC3)[nH]nc2c1
",[C][C][C][=C][N][/C][=Branch1][=C][=N][/C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][NH1][N][=C][Ring1][=C][C][=Ring2][Ring1][C],1.75442,0.795979617807,3.80519229416415
43828,"O=C(CNC(=O)C1CC1)NC1=NN=C(C2=CC[C@@H](Br)S2)C1
",[O][=C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=N][N][=C][Branch1][O][C][=C][C][C@@H1][Branch1][C][Br][S][Ring1][=Branch1][C][Ring1][O],1.5288,0.742544496491,3.99214173698386
109661,"O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC1CCCC1
",[O][=C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C@@H1][Ring1][S][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][C][Ring1][Branch1],4.3187,0.759585142263,3.05206329246874
132673,"O=C(Cc1ccc(Cl)cc1)NCc1csc(C2CC2)n1
",[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2],3.5328,0.896449401861,2.05162186826593
36559,"O=C(Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2)c1ccc2ccccc2n1
",[O][=C][Branch2][Ring1][=C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],4.5664,0.68687094576,2.18065098486964
7934,"CCN(C)S(=O)(=O)c1c(C)nn(Cc2ccc(C(F)(F)F)cc2)c1C
",[C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Ring1][P][C],3.20744,0.794250341589,2.32766662079203
83410,"Cc1nc(C2CCCC2)sc1/C([O-])=C(\C#N)C(=O)NC1CCCC1
",[C][C][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][C][=Ring1][#Branch2][/C][Branch1][C][O-1][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],2.7629,0.513684876247,3.08945723837916
177930,"CCC[NH2+]C/C(=C\[C@H](C)CC)CC
",[C][C][C][NH2+1][C][/C][=Branch1][Branch2][=C][\C@H1][Branch1][C][C][C][C][C][C],2.3423,0.462374299524,4.82363776598313
85925,"COc1cccc(NC(=O)CNc2cc(Cl)cc(Cl)c2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1],4.0526,0.839946450769,1.80049577167076
10112,"CCc1c(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cnn1-c1ccc(F)cc1
",[C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][C][=N][N][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.138,0.751423139024,2.37298616604128
146889,"Brc1ccc(C[NH2+]Cc2ccccc2CN2CCOCC2)cc1
",[Br][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],2.5449,0.838227838258,2.80686375487429
184583,"COc1ccc([C@H](O)CNC(=O)N[C@H]2CCCc3ccc(F)cc32)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2],3.2445,0.756100473441,2.86253584215242
83621,"C#CCOc1ccc(NC(=O)[C@H]2CCCN(C(=O)NCC(C)C)C2)cc1
",[C][#C][C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],2.7147,0.765616577348,2.65997871422917
49007,"Cc1cccc([C@@H]2CCCN2C(=O)Nc2cccnc2Cl)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][Branch1],4.41242,0.798468886991,2.5074418127215
14594,"CC(C)[C@H](NC(=O)[C@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1
",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][C][S][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1],3.2362,0.693512168767,3.35927854561763
61201,"C[C@H](CC#N)N(C)C(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-]
",[C][C@H1][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][=C][NH1][C][=Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O-1],-1.34062,0.783200346277,5.21343175449745
182698,"C[C@@H](CCl)CS(=O)(=O)N[C@H](C)c1ccccc1F
",[C][C@@H1][Branch1][Ring1][C][Cl][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.681,0.816436293997,3.1708362017576
85862,"CCNC(=O)N1C[C@@H](C)C[C@@H]([NH3+])C1
",[C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][NH3+1][C][Ring1][Branch2],-0.3318,0.599143533525,4.0165729158844
172136,"Cc1cc(-c2nn3c(-c4cc(Cl)cc(Cl)c4)nnc3s2)on1
",[C][C][C][=C][Branch2][Ring1][=N][C][=N][N][C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][N][=C][Ring1][=N][S][Ring1][S][O][N][=Ring2][Ring1][Branch1],4.12302,0.522087375389,2.73296071982412
56168,"COc1ccc([C@@H]2N=N/C(=[NH+]/C(=O)Nc3ccccc3)S2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][N][=N][/C][=Branch1][#C][=NH1+1][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1],2.5615,0.907453808091,3.64302929624681
3826,"COc1ccc(F)cc1NC(=O)C(=O)NCc1cc(Br)cs1
",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1],2.9132,0.786562285826,2.15744441645536
148861,"Cc1ccc(CN2C(=O)c3ccccc3[C@@H]2c2c(C)n(C)c3ccccc23)o1
",[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][O][Ring2][Ring1][O],5.13354,0.481527092113,2.80279523096664
38172,"CN(CC1CC[NH+](C)CC1)C(=O)c1ccc(F)c(Br)c1
",[C][N][Branch1][=N][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2],1.5849,0.892957233894,3.46577257860822
142010,"Cc1ccc2oc(=O)c(CC(=O)c3ccc(F)cc3)nc2c1
",[C][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1],3.06092,0.688919615858,2.12684767480462
235798,"C[C@@H](NC(=O)[C@@H]1C[C@@H]1c1ccccc1Br)c1cccnc1
",[C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][C][=C][N][=C][Ring1][=Branch1],3.825,0.886877476236,3.06389976227089
36338,"Cc1cccc(Oc2ccc(NC(=O)C(=O)N[C@H](C)CO)cc2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][O][C][=C][Ring1][S][=C][Ring2][Ring1][#Branch1],2.22282,0.736464991437,2.37974735596563
138761,"NC(=O)[C@@H]1CCC[NH+]1[C@@H](C(=O)[O-])c1c[nH]c2cc(OCc3ccccc3)ccc12
",[N][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][NH1][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring1][=C],0.0705,0.541668350954,4.35638116530619
168906,"NC(=O)[C@@H](c1cccc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl
",[N][C][=Branch1][C][=O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl],4.0244,0.877267048928,2.91561704088317
211566,"Cc1nc2n(n1)CCC[C@H]2[NH2+][C@@H]1CCC[C@@H]1c1ccc(F)cc1
",[C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][NH2+1][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.46022,0.9450937914,4.33886899173563
66837,"Cc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3nnc4n3CCC4)C2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2],1.70132,0.899050628691,2.66992725760945
108069,"Oc1ccccc1C1OCCO1
",[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1],1.4376,0.692577103662,2.26258859437487
173284,"CN1CCC([NH+](C)CCN(C)CC(=O)N[C@@H]2CCOc3ccccc32)CC1
",[C][N][C][C][C][Branch2][Ring1][#C][NH1+1][Branch1][C][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch2],0.1671,0.731562453954,4.04283111572559
519,"COc1ccc(Cn2ccc3nc(N4CCN(c5ccccc5)CC4)ncc3c2=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=C],3.175,0.480579253112,2.21405143143031
217295,"C=CC(=O)Nc1cc(NC(=O)c2cn(C)nc2CC)ccc1F
",[C][=C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][Ring1][P][F],2.4984,0.831255457874,2.44671339934746
11948,"CCN(C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C)[C@H]1CCS(=O)(=O)C1
",[C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.2604,0.749768252035,3.80104276926389
141684,"C[NH+]1CCN(C(=O)CC2CCN(c3ncnc4nc(N)ccc34)CC2)CC1
",[C][NH1+1][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][C][C][=N][C][=N][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch2],-0.4296,0.790634431153,3.49344430503329
196283,"CCn1nc(C(=O)NCCc2ccc(C)o2)c(=O)c2cc(F)ccc21
",[C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1],2.42942,0.771693455051,2.39069563178104
94315,"Cc1cccc([C@@H]2CCCN2C(=O)NCc2nnc3n2CCC3)c1C
",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1][C],2.88784,0.927610319093,2.91317546094216
121725,"CC[C@H](C)NC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C
",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][C],3.08962,0.843113514171,2.41642748330099
155064,"O=C(c1cccs1)C(O)O
",[O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][O][O],0.2415,0.490198436123,2.55478218718833
28743,"COC(=O)c1occc1CSc1nnc2sc3ccccc3n12
",[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][S][C][=N][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2],3.6159,0.404947158327,2.57738156401861
239413,"Cc1cc(C)c2c(c1)=[NH+][C@@H](C(=O)NCc1ccccc1)C=2
",[C][C][C][=C][Branch1][C][C][C][C][Branch1][Ring2][C][=Ring1][#Branch1][=NH1+1][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][S],-0.51726,0.81132931983,3.56614130673614
78468,"O=C(Cl)C1=Cc2ccccc2CC1=O
",[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][=O],1.9606,0.522975336169,2.61521194663888
44848,"Cc1ccsc1C[NH2+][C@@H]1CCC[C@H](C(F)(F)F)C1
",[C][C][C][=C][S][C][=Ring1][Branch1][C][NH2+1][C@@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],3.24102,0.859976277811,4.41760424021914
244953,"N#C/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2s1
",[N][#C][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],5.01388,0.59714718411,2.13755266541796
171162,"CC1=[NH+]C(=S)[C@H]([N+](=O)[O-])N1
",[C][C][=NH1+1][C][=Branch1][C][=S][C@H1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][=Branch2],-1.9812,0.281249982658,5.49511740800907
170742,"O=C(/C=C/c1cccs1)N1CCCSC[C@@H]1C[NH+]1CCCCC1
",[O][=C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][S][C][C@@H1][Ring1][#Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],2.1642,0.843904164226,4.31954058144975
38247,"CC[C@](C)(CCO)NC(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1
",[C][C][C@][Branch1][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1],3.1071,0.664470458096,3.72546946510841
87473,"Cc1cc(C)cc(N(C)CC2(CO)COC2)c1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch1][S][N][Branch1][C][C][C][C][Branch1][Ring1][C][O][C][O][C][Ring1][=Branch1][=C][Ring1][S],1.74854,0.86919399391,2.68109835441581
152234,"O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)c1cccc(NC(=O)[C@@H]2CCCO2)c1
",[O][=C][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=C],2.0154,0.652359327233,4.01517199819189
101254,"COC1CCN(C(=O)NCCC2=CCCCC2)CC1
",[C][O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P],2.6973,0.791397541849,2.37855887359445
46806,"CCS(=O)(=O)CCN(C)C(=O)[C@H](C)Oc1ccc(Cl)c(Cl)c1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],2.6538,0.739696703031,2.79468982333158
41480,"CC(C)c1cccc(NC(=O)N2CCC(NC(=O)CC3CCCC3)CC2)c1
",[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2],4.5028,0.765311121155,2.13636072707279
112425,"C[C@H]1[NH2+]CC[C@@H]1C(=O)NC12CC3CC(CC(C3)C1)C2
",[C][C@H1][NH2+1][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],1.0432,0.778719041112,5.41727656095826
115725,"CN(Cc1nc(C(F)(F)F)cs1)C(=O)c1ccccc1Cl
",[C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.0875,0.815238619512,2.26963228439978
136001,"Cc1c(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)c(C)c1C
",[C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][=N][C],1.8144,0.627043135333,3.44473411084222
164609,"NC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
",[N][C][=Branch1][C][=O][C@@H1][C@@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][=C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][#Branch2][Ring2][Ring1][=Branch2],1.6829,0.836801905913,3.53297908912792
90795,"COCCN(Cc1cccnc1)C(=O)N[C@@H]1C[C@@H]1C1CCCCC1
",[C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1],3.2084,0.821923940537,3.1837426731623
1727,"C[C@@H]1C[C@H]1C(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
",[C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch2][Ring1][Ring2][C][N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2],2.0594,0.89453357008,3.30657238061396
192758,"Cc1cc(C)n(-c2ccccc2NC(=O)N(C)[C@@H](C)CS(C)(=O)=O)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][=Ring2][Ring1][Branch2],2.38594,0.883189034189,2.92176119572976
74529,"[NH3+][C@@H]1CCC[C@H]1CCN1CCCC1=O
",[NH3+1][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=O],0.4095,0.71470336597,3.98685309222706
174278,"Cc1cc(NC[C@@H]2COCCO2)ccc1[N+](=O)[O-]
",[C][C][=C][C][Branch1][O][N][C][C@@H1][C][O][C][C][O][Ring1][=Branch1][=C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],1.73052,0.657200366407,2.79061170958096
87273,"CNC(=O)C[NH2+]Cc1ccc(OC)cc1
",[C][N][C][=Branch1][C][=O][C][NH2+1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],-0.4954,0.714009508798,3.06632103089183
122367,"COc1cc(-c2nnc3s/c(=C/c4ccc(Cl)cc4)c(=O)n23)cc(OC)c1OC
",[C][O][C][=C][C][Branch2][Ring1][=C][C][=N][N][=C][S][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][O][C],3.0449,0.479626107793,2.42060038118352
173940,"CN(C)C(=O)c1cc([C@@H]2CCN(C(=O)c3ccccc3-c3ccccc3)C2)nc2ccccc12
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][S][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=N][Ring1][=Branch1],5.2333,0.412790095625,2.66628667511632
91542,"COc1ccc(OC)c(C[NH2+]Cc2cc(OC)c3c(c2)OCCO3)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1],1.7472,0.833742618701,2.99271085156126
24073,"Cc1ccc(Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],4.86742,0.447128513445,2.0306774918777
70628,"CC[C@](C)(CO)Nc1nc2ccc(F)cn2n1
",[C][C][C@][Branch1][C][C][Branch1][Ring1][C][O][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2],1.4413,0.854303853904,3.4067028769825
118864,"Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C],2.24072,0.80470225383,2.08032587925485
103102,"Cc1n[nH]cc1C(=O)NNC(=O)C[NH+]1CCC[C@H]1C
",[C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C],-1.45368,0.5337862508,4.95979680564724
130107,"C[C@H](c1ccc(F)cc1)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S
",[C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Branch1][P][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][NH1][C][Ring1][P][=S],3.44729,0.538365698516,2.95013712466547
53730,"COc1ccc2c(C)nc(N(C)CC[NH+]3CCCC[C@@H]3C)nc2c1
",[C][O][C][=C][C][=C][C][Branch1][C][C][=N][C][Branch1][S][N][Branch1][C][C][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],1.84032,0.914991927904,4.2330181159548
237683,"CN(Cc1ccccn1)C(=O)[C@@H]1CCCN1C(=O)c1ccccn1
",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],1.7398,0.865593200367,2.63862952039433
26686,"C[C@@H]1CCCC[C@H]1NC(=O)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
",[C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][N],3.4919,0.782648186407,2.98375867228902
245174,"CC[C@@]1(COC)CC(=O)NC(=O)[C@@H]1CC(C)C
",[C][C][C@@][Branch1][Ring2][C][O][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Ring1][O][C][C][Branch1][C][C][C],1.738,0.751531906855,3.9166960114524
125458,"CC[NH+]1CCC[C@H]1CN(C)c1ccc(C(C)=O)cc1F
",[C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][F],1.5317,0.834681251181,4.35014830192636
123474,"CC[NH2+]Cc1cccc2c1ccn2C[C@H]1CN(C)CCO1
",[C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1],1.0552,0.904480047411,3.79173256777019
134028,"[NH3+]CC[C@@H]1CCC[NH+](Cc2ccc(C3CC3)cc2)C1
",[NH3+1][C][C][C@@H1][C][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C][Ring1][S],0.9909,0.802611690059,4.79591026124825
161393,"O=C(NCCNC(=O)C1CC1)NCc1ccc(C(F)(F)F)cc1
",[O][=C][Branch1][=C][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.0308,0.702432078353,1.95014636638043
116515,"COc1ccc(Nc2cc(N)nc(-c3ccc(F)cc3)n2)c(OC)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][C][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1],3.6257,0.718955498584,2.0938837388852
139944,"CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C)c(C)c3)=C2)c1C
",[C][C][N][N][=C][C][Branch2][Ring2][=Branch2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=Branch2][C],2.33016,0.851352880626,2.8957178685493
19664,"Cc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#C],3.14512,0.606320948853,2.30132789624209
171544,"CCOCCC(=O)NCc1sccc1CC
",[C][C][O][C][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C][C],2.3533,0.744886470111,2.43941001380987
222813,"C=CCNc1oc(-c2ccccc2OC)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
",[C][=C][C][N][C][O][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],3.5521,0.556895459061,2.63335113470599
142218,"COc1ncc(Cl)c(NCc2cccc(-c3nc[nH]n3)c2)n1
",[C][O][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O][=N][Ring2][Ring1][Ring2],2.5358,0.7503879171,2.91040124180214
89641,"CCN1C=C(C(=O)OCc2ccc(F)cc2)C(C)=NS1(=O)=O
",[C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][S][Ring2][Ring1][C][=Branch1][C][=O][=O],1.794,0.79625873435,2.79547412641753
187362,"C[C@@H]([NH3+])c1cc(F)ccc1SC[C@@H](O)CO
",[C][C@@H1][Branch1][C][NH3+1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][C][C@@H1][Branch1][C][O][C][O],0.5739,0.678229125964,3.8343525024557
104952,"COc1ccc(Br)c(C(=O)N2CCN(C)c3nc4ccccc4nc32)c1
",[C][O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][#C][=C][Ring2][Ring1][Branch2],3.4975,0.629503487483,2.39459809653227
68902,"O=C(NOCCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
",[O][=C][Branch1][=N][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.8906,0.483186310136,1.99702225828566
160275,"CN(C)C(=O)c1ccccc1NC(=S)NC(=O)C1CCCCC1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],2.7817,0.830224320176,2.05762342681999
221169,"Cc1cc(Cl)ccc1NC(=O)c1ccc(Br)cc1N
",[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N],4.24542,0.771422930597,1.79817705003339
85113,"Cc1ccc(-n2c(S[C@@H]3CCOC3=O)nc3ccccc3c2=O)cc1F
",[C][C][=C][C][=C][Branch2][Ring1][O][N][C][Branch1][#Branch2][S][C@@H1][C][C][O][C][Ring1][Branch1][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][F],3.24082,0.514894001047,2.79960033585079
69329,"CC[NH2+]Cc1cnn(-c2ccc(Cl)c(F)c2)c1C(F)(F)F
",[C][C][NH2+1][C][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][=Ring1][=N][C][Branch1][C][F][Branch1][C][F][F],2.7669,0.858166163586,3.35864443014877
132129,"C[C@H](C(=O)NC1C(C)(C)C1(C)C)N1CC[NH2+]CC1
",[C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][N][C][C][NH2+1][C][C][Ring1][=Branch1],-0.1953,0.757004893288,4.3486923103319
199584,"CCC[C@H]1C[C@H]1NC(=O)Cn1cnc2ccc(Br)cc2c1=O
",[C][C][C][C@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O][=O],2.4638,0.88611520653,3.11437586372167
130740,"Cc1cccc(-n2nnnc2S[C@@H](C)C(=O)N2CCCC2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][N][=N][N][=C][Ring1][Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1],2.07372,0.811383338526,2.57286598854568
209061,"O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)c1ccccc1
",[O][=C][Branch2][Ring2][Ring2][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][S][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=Ring1][O][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.9862,0.438438339253,2.51402001175917
11477,"C[NH+](C)CCN(Cc1cccnc1)C(=O)c1cc2cccc(Cl)c2o1
",[C][NH1+1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][#Branch2],2.2681,0.736600289743,3.1327567616371
64251,"O=C(N[C@H]1CCCc2occc21)c1ccc(-c2ccccc2)[nH]c1=O
",[O][=C][Branch1][#C][N][C@H1][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O],3.4423,0.754086065357,2.85600657263868
198010,"N#Cc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccccc21
",[N][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.79938,0.841034847734,2.29579755073514
3023,"O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1csc2c1CCCC2
",[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][NH1+1][=C][Ring1][N][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1],2.2076,0.914222066152,3.27648990561531
80473,"C[C@H]1CN(C(=O)c2cccc3c2O[C@H](C)C(=O)N3)C[C@H]1[NH+](C)C
",[C][C@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C@H1][Ring2][Ring1][Ring1][NH1+1][Branch1][C][C][C],0.011,0.830531415557,4.41154811261475
218854,"O=C1CN2CSC[C@H]2C(=O)N1Cc1ccccc1
",[O][=C][C][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.9303,0.754560167396,2.98975015371601
153692,"Cc1ccc([C@H](C)NC(=O)c2cc3ccccc3oc2=O)cc1C
",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1][C],3.90084,0.719804595162,2.38312209764187
189765,"CON(C)C(=O)c1ccc(NC(=O)[C@H]2CCCS2)cc1
",[C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C@H1][C][C][C][S][Ring1][Branch1][C][=C][Ring1][=C],2.1541,0.867520407048,2.80548644872838
83123,"CCc1cc(=O)n(CC(=O)Nc2cc(F)ccc2F)c(N2CCOCC2)n1
",[C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],1.5592,0.86244211483,2.36189013187851
109466,"CC(C)n1ncc2cc(C(=O)NCCNC(=O)c3ccco3)cnc21
",[C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1],1.765,0.670212019659,2.37952404224381
71399,"CC[NH+](Cc1ccccc1N1CCN(C(C)=O)CC1)[C@@H](C)c1ccc(F)cc1
",[C][C][NH1+1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.6602,0.826279046983,3.61499237836408
244192,"O=C(c1ccc(Cl)cc1)C1CC[NH+](Cc2ccccn2)CC1
",[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N],2.4128,0.879438403195,3.23277648218676
76569,"COc1ccc(N)c2nc(C)c(C)nc12
",[C][O][C][=C][C][=C][Branch1][C][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][=N][Ring1][Branch2],1.83744,0.723020958382,2.33421529516414
199837,"CC1=C2C(=O)N=C(CS[C@H](C)C(=O)NCc3ccc4c(c3)OCCO4)N=C2S[C@@H]1C
",[C][C][=C][C][=Branch1][C][=O][N][=C][Branch2][Ring1][=N][C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring2][Ring1][=Branch2][S][C@@H1][Ring2][Ring1][N][C],2.9847,0.716898249873,4.0002040958342
117533,"CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1ccc4ccccc4n1)(C3)C2
",[C][C][=Branch1][C][=O][N][C][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][Branch1][Branch1][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1],3.6484,0.851277861196,4.65577780816499
234161,"CCS(=O)(=O)[N-]c1ccc([C@@H](C)[NH2+][C@@H]2CCN(C(C)=O)C2)cc1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][NH2+1][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][C][=C][Ring1][P],1.2867,0.856900908347,4.96356041137688
194016,"COc1ccc([C@H](Cl)[C@]2(C)CCCO2)c(Br)c1
",[C][O][C][=C][C][=C][Branch1][#C][C@H1][Branch1][C][Cl][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring1][#C],4.3067,0.741135036322,3.65159093780264
48187,"Cc1nc2ccc3nc(NC(=O)CN4C(=O)CCC4=O)sc3c2s1
",[C][C][=N][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][S][C][Ring1][S][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1],2.30192,0.724875695929,2.5777889125873
86120,"CCOc1cccc(C(=O)Cc2[nH+]ccn2C)c1
",[C][C][O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][=C][Ring1][#C],1.6633,0.758241401451,3.22773397802811
238515,"C[C@H]1CCCN(C(=O)NCCOCC(F)(F)F)CC1
",[C][C@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C],2.3969,0.804738706369,2.65965970675157
123177,"CC[NH+](CC)[C@](C)(CC)[C@@H](O)Cc1ccc2c(c1)CCC2
",[C][C][NH1+1][Branch1][Ring1][C][C][C@][Branch1][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],2.1721,0.792809978321,4.14698021184772
48822,"COc1ccc(C(=O)N2CCC[C@H]2CC(C)=O)cc1O
",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][Branch1][C][C][=O][C][=C][Ring1][P][O],1.9845,0.918365640485,2.55761970547164
175371,"COC(=O)[C@H](O)C1CC[NH+](CC2=Cc3ccccc3OC2)CC1
",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C][C][NH1+1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][C][Ring1][P],0.2912,0.802083582585,4.28708060613096
130765,"CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccnc(Cl)n1
",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][O][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1],2.9083,0.79601343046,2.92611008657699
200885,"CC(=C1C(=O)c2ccccc2C1=O)N1CC[C@H]2CCCN2C1
",[C][C][=Branch2][Ring1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][Ring1][=Branch2],2.4672,0.589098076384,3.05827038415007
214276,"O=[N+]([O-])c1c(Nc2ccccc2F)ncnc1N1CCCCC1
",[O][=N+1][Branch1][C][O-1][C][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][N][=C][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1],3.2578,0.676811753575,2.17675725549132
74139,"COc1cccc(-c2cn[nH]c2C2CCN(Cc3[nH+]ccn3C)CC2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=N][=C][Ring2][Ring1][Branch2],2.6175,0.765472386159,3.28960560282398
207734,"C[C@@]12C(=O)N(C3CC[NH+](Cc4ccccc4)CC3)CC(=O)N1CCc1c2[nH]c2ccccc12
",[C][C@@][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],1.8575,0.653514327698,3.97506190477902
143622,"C[C@H]1COCCN1C(=O)CCCc1cc(F)ccc1F
",[C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],2.5348,0.848134638262,2.66460183334376
239539,"CCC(=O)N1CCN(Cc2cccn2C)CC1
",[C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=N],1.0793,0.794535224211,2.13346177414825
103533,"COc1cc(Cl)c(C)cc1N1C(=O)C[C@H](N2CCN(c3ccc(O)cc3)CC2)C1=O
",[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][=O],2.81672,0.748315595634,2.81578040036085
4755,"O=C([O-])c1cc(C2CC2)nc2c(-c3ccc(Cl)cc3)cnn12
",[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][Ring1][Ring1][N],2.2906,0.745040245115,2.70087124800562
135237,"CC(=O)OCC(=O)C1=c2ccccc2=[NH+][C@H]1c1ccccc1
",[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.5754,0.799712721995,3.6001407138204
60996,"N#CCNC(=O)CCS(=O)(=O)Cc1ccccc1
",[N][#C][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.63128,0.779058149833,2.14634865676114
116,"Cc1nnccc1C(=O)N[C@H](C)c1ccc(Cl)s1
",[C][C][=N][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],2.99092,0.931306706697,2.91735234306512
110016,"O=C(NNc1cccc(F)c1F)Nc1ccc(N2CCCC2)[nH+]c1
",[O][=C][Branch1][#C][N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][NH1+1][=C][Ring1][O],2.5277,0.751475222013,3.24923347288634
54095,"Cc1cc(C)n(CCCOc2ccc(S(C)(=O)=O)cc2)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][=Ring2][Ring1][Ring2],2.37254,0.769243043719,1.97841391220936
200778,"C[C@@H]1Cc2ccccc2N1C(=O)C[C@H](O)c1ccc(Cl)cc1
",[C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.7413,0.909963345143,2.8013321912651
180338,"CCOC(=O)CN1CCN(c2ccccc2OC)C(=O)[C@H]1C
",[C][C][O][C][=Branch1][C][=O][C][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C@H1][Ring1][#C][C],1.2954,0.776161811971,2.6069048644239
8980,"O=C([O-])CC1(NC(=O)C2(c3ccccc3)CC2)CCC1
",[O][=C][Branch1][C][O-1][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][C][Ring1][S],0.8971,0.878551714612,2.8810570541327
189413,"C[C@H](SCc1cnn(-c2ccccc2)c1)C(=O)Nc1ccc2c(c1)CCC2
",[C][C@H1][Branch2][Ring1][Ring2][S][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],4.6214,0.651510308452,2.70325649137471
45972,"C[NH+]1CCN(Cc2ccc(CNC(=O)c3cn4cccnc4n3)cc2)CC1
",[C][NH1+1][C][C][N][Branch2][Ring1][P][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2],-0.0104,0.686830746297,3.23167007089352
172375,"Cc1nsc(N[C@@H]2CC[NH+](C3CC3)C2)c1C#N
",[C][C][=N][S][C][Branch1][S][N][C@@H1][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][=C][Ring1][=C][C][#N],0.5547,0.838533333982,5.2058835114524
136445,"Cc1ccc(NC(=O)C(=O)NCCc2ccccc2)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1],2.60084,0.849730811015,1.66351070209991
10165,"COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
",[C][O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O],4.0979,0.494338987582,2.42100912192118
22291,"Cc1noc(C)c1CCC(=O)[C@H](C#N)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C][C][Ring1][#Branch2],3.27732,0.696143324841,3.33833028452068
14711,"O=C(N/N=C\c1cc(Br)c(Br)s1)c1ccncc1
",[O][=C][Branch1][P][N][/N][=C][\C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][S][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],3.432,0.63295857678,2.58876112734938
95124,"Cc1ccc(CNC(=O)NC[C@H](c2ccco2)[NH+](C)C)cn1
",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][Branch1][C][C][C][C][=N][Ring2][Ring1][Branch1],0.66802,0.747418459143,3.62367630403664
104840,"Cc1ccc(O)c(C(=O)N(C)C[C@@H]2CC[NH+](C)C2)c1
",[C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][NH1+1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C],0.30722,0.843192960228,4.13723458615411
132436,"CCOCc1ccc(CNC(=O)N(C)[C@@H]2CCC[C@@H](C)C2)cc1
",[C][C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],3.9432,0.833547678779,2.87924967595846
1123,"Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnc(-c2ccccc2)s1
",[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],4.27902,0.544498068189,2.19853257774567
12511,"COc1ccc([C@H](C)NC(=O)Cc2ccc(C)cc2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],3.42352,0.894020757775,1.98731957270746
193152,"Cc1nn(C)c(C)c1NC(=O)[C@H](C)[NH+]1CCCSCC1
",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][C][C][C][S][C][C][Ring1][#Branch1],0.38574,0.866865114756,4.54967137884943
248807,"O=c1c2c(-c3ccc(F)cc3)csc2[nH]c(=S)n1Cc1ccccc1
",[O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][C][=Ring1][N][NH1][C][=Branch1][C][=S][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.97499,0.496459955871,2.24134162079203
44982,"Cc1ccc(OCC2(O)CCCC2)c(C[NH2+]C2CC2)n1
",[C][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][Branch1][Branch2][C][NH2+1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Ring1],1.29972,0.83313574958,3.57734170632261
137474,"CC[NH2+][C@H](C)c1ccc(Oc2cccc(Cl)c2)c(F)c1
",[C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][#C],3.9157,0.858997234667,3.26446172345365
148242,"CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccccc1O
",[C][N][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],2.8501,0.800228505412,1.99564956318362
71805,"CCN(CC(=O)NC)C(=O)c1ccncc1/C=C/C(=O)[O-]
",[C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O-1],-0.9472,0.714290704382,2.94877884310423
27968,"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H]1CCn1nc(C)c(Cl)c1C
",[C][NH2+1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@@H1][Ring1][Branch2][C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C],0.02544,0.856665714371,4.61997599423405
67360,"Cc1ncsc1[C@@H]1N[C@H](C(=O)[O-])C(C)(C)S1
",[C][C][N][=C][S][C][=Ring1][Branch1][C@@H1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2],0.68362,0.858849849033,4.60201869208003
116332,"CC(C)(CNc1cc(OC(F)F)c(F)cc1N)S(C)(=O)=O
",[C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Branch1][C][F][C][=C][Ring1][O][N][S][Branch1][C][C][=Branch1][C][=O][=O],2.2444,0.785553676947,2.87841797940653
106537,"Cc1ccc(N2CCCC2=O)c(C(=O)Nc2cccc(-n3cnnn3)c2)c1
",[C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][#Branch2],2.34982,0.769698372416,2.29008039970784
165339,"CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccc2F)NC(=O)N1
",[C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2],3.2314,0.788157931787,2.54424749390919
87133,"O=C(Nc1ncccc1Cl)c1ccc(Cl)cc1
",[O][=C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.6407,0.878370499803,1.64648677414825
132253,"C[C@H](NC(=O)NCC(C)(C)c1ccc2c(c1)OCO2)C1CC1
",[C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1],2.7906,0.873778628148,2.85431974462566
235271,"Cc1cc(C)c2nc(NC(=O)[C@@H]3CCCO3)sc2c1
",[C][C][=C][C][Branch1][C][C][=C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][S][C][Ring1][=N][=C][Ring2][Ring1][C],3.03064,0.906812856596,2.692657142649
190289,"C/C(=N\NC(=O)[C@H]1C=C(c2ccccc2)N=N1)c1ccc(Cl)c(Cl)c1
",[C][/C][=Branch2][Ring1][Branch2][=N][\N][C][=Branch1][C][=O][C@H1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],4.7091,0.585134233805,3.22836405790857
165694,"O=C(NC[C@H]1COC2(CCCCC2)O1)c1ccc(Cl)cc1
",[O][=C][Branch2][Ring1][Ring1][N][C][C@H1][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.1456,0.920083726001,3.09422075848778
100714,"Cc1cc(NC(=O)N(C)C[C@@H](O)C2CC2)ccc1Br
",[C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][P][Br],2.99212,0.884092153041,2.80655382439863
46760,"CCC[NH2+][C@H](c1cccc(OC)c1)c1cscc1Br
",[C][C][C][NH2+1][C@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][S][C][=C][Ring1][Branch1][Br],3.582,0.832807574084,3.97254688623875
61631,"CC[NH+](CC)[C@@H](CN/C=C1/C(=O)NC(=O)c2ccccc21)c1ccsc1
",[C][C][NH1+1][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][=C][S][C][=Ring1][Branch1],1.6146,0.517085934601,3.95967601152647
144151,"CC1=C(C(=O)[O-])[C@H](c2ccc(Cl)cc2)n2ncnc2N1
",[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][Ring1],0.9703,0.903404872792,3.55108452565146
218147,"C[C@@H]1CCC[C@](CCSc2ccccc2)(C(=O)[O-])C1
",[C][C@@H1][C][C][C][C@][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][C],3.1152,0.766351527726,3.5141322192902
164447,"C[C@H]1C[C@@H](C)CN(C(=O)N[C@@H]2CCCc3c2cnn3C)C1
",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][Ring2][Ring1][Ring2],2.485,0.862812916507,3.46533946240126
107682,"CCCCOc1ccc(C(=O)NCc2ccsc2)cc1
",[C][C][C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][#C],3.857,0.761060231038,1.77885133915802
169777,"Fc1ccc(Br)c(CNC[C@H]2COc3ccccc32)c1
",[F][C][=C][C][=C][Branch1][C][Br][C][Branch1][P][C][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring1],3.854,0.886584573365,2.75673690344607
88806,"C[NH+]1CCC(CN(CCc2ccccc2)C(=O)[C@@H]2CC=CCC2)CC1
",[C][NH1+1][C][C][C][Branch2][Ring1][O][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],2.3387,0.790377986882,3.79798507632677
170893,"Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2],0.79192,0.841704187721,2.51854276863446
214850,"C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nnsc1Cl
",[C][C@H1][C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C][C][N][=N][S][C][=Ring1][Branch1][Cl],1.7901,0.922978937018,3.15572944997222
67173,"O=C(NCCc1c[nH]c2ccccc12)c1cn(CCC2CCCCC2)nn1
",[O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][N][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][=N],3.7023,0.651535252995,2.32123673106879
120772,"CCn1c(-c2ccccc2)nn(C[NH+]2CCC[C@@H](C)C2)c1=S
",[C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][=N][C][NH1+1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=S],2.37329,0.877355796029,4.21472421537002
140361,"O=C(Nc1ccc(F)cc1OCC(F)F)[C@@H]1CC(=O)N(C2CCCC2)C1
",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][F][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O],3.1992,0.824209425406,2.8464010535337
36650,"C[C@@H]1CCN(C(=O)Nc2ccccc2N2CCCCCC2)C[C@@H]1O
",[C][C@@H1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][=Branch1][O],3.3016,0.858870963505,2.85181808644467
193321,"COc1ccccc1C(=O)CCc1cc(C)cc(C)c1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],4.12754,0.733129755062,1.7627825536332
29014,"C[C@H]1CCN(C(=O)c2ccc3nncn3c2)[C@@H](C)C1
",[C][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C@@H1][Branch1][C][C][C][Ring2][Ring1][C],1.9899,0.789781499756,3.29877580903379
214806,"O[C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(F)cc1
",[O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][NH2+1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.1926,0.804614859012,3.89630767084646
116230,"COc1cccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=C][Ring2][Ring1][#Branch1],3.42774,0.761047593677,1.85602046694588
47924,"O[C@H](COCc1ccccc1)CSc1ccc2ccccc2n1
",[O][C@H1][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],3.9046,0.64690673992,2.49828673529591
199964,"COC(=O)C[C@@H]1SC2=C(C(=O)Nc3cccc(C)c3)[C@@H](c3cccc(F)c3)C(C#N)=C(N)N2C1=O
",[C][O][C][=Branch1][C][=O][C][C@@H1][S][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=N][=O],3.2826,0.603319011254,3.49591161294042
90416,"CC1=NC(=O)[C@H](CC(=O)[O-])CS1
",[C][C][=N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][S][Ring1][O],-0.5656,0.602720544657,4.5236494400195
40051,"Cn1nnnc1SCC(=O)N1CCO[C@H](c2cccs2)C1
",[C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O],0.9638,0.791174582771,3.12675854507158
95668,"CC(C)(C)NC(=O)Cn1cc(C(N)=O)c(-c2ccccc2)n1
",[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C],1.5637,0.905763273759,2.16471028026368
25070,"CCCN1C(=O)N=C(N)[C@@H]1c1ccc(F)cc1F
",[C][C][C][N][C][=Branch1][C][=O][N][=C][Branch1][C][N][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.2087,0.89985615971,3.15941080460358
16127,"O=[N+]([O-])c1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2],0.8905,0.667693400142,3.21071290730219
197742,"C[C@H]1CNc2cc(Br)cnc2N1
",[C][C@H1][C][N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][Ring1][O],2.07,0.716330464674,3.68062789024575
90299,"O=C([O-])c1cccnc1C(=O)Nc1ccc(Cl)cn1
",[O][=C][Branch1][C][O-1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],0.7458,0.907309066863,2.52370641812539
101042,"O=C(NC[C@]1(c2ccccc2)CCCOCC1)c1ccc(F)cc1Cl
",[O][=C][Branch2][Ring1][=Branch1][N][C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],4.3474,0.842032343569,2.621454307096
138176,"CSc1ccccc1C[NH+]1CCC(CNC(=O)NCc2ccccc2)CC1
",[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C],2.7028,0.640068254544,3.17174251490521
93568,"CCOC(=O)C1(C)CC[NH+]([C@H](C)C(=O)Nc2cc(Cl)ccc2C)CC1
",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring2],2.22352,0.786470636154,3.82283892248062
21229,"Cc1c(Cl)cccc1-n1nc(C)c2c(C)cc(OCC(=O)Nc3ccc4c(c3)OCCO4)nc21
",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2],4.78786,0.424040367993,2.58438267846584
68761,"COc1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C],2.94352,0.934563435516,1.6673384527341
176736,"O=C(/C=C/c1ccncc1)NCCc1nc2ccc(F)cc2[nH]1
",[O][=C][Branch1][O][/C][=C][/C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],2.4691,0.710740976079,2.31544746528153
16439,"COc1cc(C(=O)NCc2cnn(C)c2)cc(OC)c1OC(F)F
",[C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C][Branch1][C][F][F],1.9687,0.837888193471,2.26347825853547
118238,"COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H](C)c1ccsc1
",[C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1],1.9376,0.83273918626,2.6719373493877
89254,"CS(=O)(=O)N1CCC[C@@H](Nc2cc(-c3ccccc3)nc3ncnn23)C1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][#C][Ring1][Branch1][C][Ring2][Ring1][=Branch1],1.6272,0.754648379775,2.92913317576764
210467,"O=C(Nc1nnc(S(=O)(=O)NCc2ccccc2)s1)C1CCCCC1
",[O][=C][Branch2][Ring1][=N][N][C][=N][N][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][S][C][C][C][C][C][C][Ring1][=Branch1],2.5354,0.748838399613,2.20370700540741
137318,"CCOc1cc(C#N)ccc1OCC(=O)Nc1c(Cl)cccc1C(F)(F)F
",[C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],4.64668,0.734592089924,2.21199581630788
65543,"CC[C@@H](CO)[NH+]1CCN([C@H](C)C(=O)NC(=O)Nc2ccccc2F)CC1
",[C][C][C@@H1][Branch1][Ring1][C][O][NH1+1][C][C][N][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][Branch1],-0.1663,0.58070456275,4.0660089190755
95786,"CC(C)CN1CCO[C@H](CNC(=O)C(=O)Nc2ccccc2C(C)C)C1
",[C][C][Branch1][C][C][C][N][C][C][O][C@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch1],2.2215,0.764472559484,2.73488640653687
161749,"CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],5.0092,0.470114643281,1.96534759065932
94833,"O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)N1CCC[C@H](CO)C1
",[O][=C][Branch2][Ring1][#Branch1][N][C][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][C][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][Branch2],-0.199,0.679405436806,3.68721211503889
137945,"Cc1cc(C)c2[nH]c(C(=O)N3CC[C@@H](c4ccccc4F)C3)c(C)c2c1
",[C][C][=C][C][Branch1][C][C][=C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=C][Branch1][C][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=Branch2],4.86196,0.673118475966,2.79930516312275
41875,"CC1CCN(c2ccc(CNC(=O)NCCn3cccc3)c[nH+]2)CC1
",[C][C][C][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=NH1+1][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],2.0379,0.8477087817,3.31318400751489
153205,"CC(=O)N1CCC[C@H]1c1cnccn1
",[C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1],1.16,0.677218463326,2.88949173353457
245358,"CC(C)CCn1nc(C(=O)[O-])c2c1CCN(C(=O)[C@@H]1CCc3nn(C)c(=O)n3C1)C2
",[C][C][Branch1][C][C][C][C][N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][Branch2][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][O][C][Ring2][Ring1][Ring1],-0.6648,0.667083290695,3.85981714072891
207288,"O=C(N[C@H]1CCN(c2ccccc2)C1)N1CCc2cc(F)ccc2C1
",[O][=C][Branch2][Ring1][Ring1][N][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O],3.1723,0.899123409446,2.54592480235417
152005,"CNC(=O)NCC(=O)N[C@@H]1c2cccc(F)c2CC[C@@H]1C
",[C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C@@H1][Ring1][O][C],1.4943,0.797732179576,3.25809294394321
11697,"COCCNC(=O)c1cccc(C(=O)OC)c1
",[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2],0.8494,0.618337219604,1.60160307938556
46000,"C[NH+](C)[C@@H]1CCCN(Cc2ccc([N+](=O)[O-])o2)C1
",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][Ring1][#C],0.2967,0.634142158347,3.99860403537281
106629,"OC[C@H](Cc1ccc(Cl)cc1)N1CN[C@H](c2ccccc2)[C@H]1c1[nH]cc[nH+]1
",[O][C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][O][C][NH1][C][=C][NH1+1][=Ring1][Branch1],2.7309,0.609789994392,4.39199422636418
249119,"CC(C)(C)C(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)[O-]
",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][C@][Branch1][C][C][Branch1][#C][C][C][C@@H1][Branch1][C][O][C@@][Ring1][Branch2][Branch1][C][C][C][O][C@@H1][Ring1][S][C][C][=Branch1][C][=O][O-1],1.6832,0.682661941177,4.53384757190257
61368,"Cc1ccc2c(c1)c(-c1csc(N)n1)c(C)n2C
",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][=C][Branch1][C][C][N][Ring1][=N][C],3.50084,0.708451301047,2.41178773368422
211278,"CN(C)/C=N\C(=O)NN(C)c1ncc(C(F)(F)F)cc1Cl
",[C][N][Branch1][C][C][/C][=N][\C][=Branch1][C][=O][N][N][Branch1][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl],2.4045,0.527116606428,3.2361549491035
7839,"Clc1cccc(-c2nnc(Cn3nccc3-c3ccncc3)o2)c1
",[Cl][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][P][=C][Ring2][Ring1][#Branch1],3.6968,0.551916229137,2.39858383324245
194623,"Cc1cc(C)cc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o2)c1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Branch1][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=N],4.43344,0.583412000785,2.08660029268514
11189,"Cc1ccc(/C=C/C(=O)NCC2CCC(C(=O)[O-])CC2)s1
",[C][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=C][/C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][S][Ring2][Ring1][Ring2],1.74222,0.848915392288,2.85921259044521
155789,"CCC(CC)NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
",[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][P],3.5107,0.875627013485,2.30802514922012
69971,"C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1ccc2c(c1)OCCO2
",[C][=Branch2][Ring1][P][=N][/N][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C][Ring2][Ring1][Ring1][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],4.1793,0.582528916067,2.53027988226245
82890,"Cc1ccc(-c2cc(C(=O)NNC(=O)c3ccco3)c3ccccc3n2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],3.87802,0.518135851035,2.02259386944899
219536,"Cc1c(CNC(=O)Cn2nc([O-])ccc2=O)cnn1C
",[C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][O-1][C][=C][C][Ring1][#Branch1][=O][C][=N][N][Ring2][Ring1][C][C],-1.32478,0.78714849603,2.91051915203479
209805,"CC[NH+](CCn1cnc2ccsc2c1=O)[C@@H](C)c1ccc(F)cc1
",[C][C][NH1+1][Branch1][P][C][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.2631,0.7452272411,4.01196019740276
123454,"[NH3+]CCc1cc(-c2cc(F)cc(F)c2)[nH]n1
",[NH3+1][C][C][C][C][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][NH1][N][=Ring1][=N],1.1393,0.816922920246,3.30510539842525
56345,"Cc1ccc(C)c(NC(=S)NC[C@@H](c2cccnc2)N2CCOCC2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=S][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],3.05834,0.78001933239,2.69431348345994
155596,"O=C1NC(=O)C(=Cc2ccc(OCc3c(F)cccc3Cl)cc2)C(=O)N1
",[O][=C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][#Branch2][=C][C][=C][C][=C][Branch1][#C][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2],2.8075,0.632246358184,2.27479598050686
206505,"C[NH2+]C[C@@H](C)C(=O)N[C@@H](C)Cn1cccn1
",[C][NH2+1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1],-0.7829,0.697290496055,4.1358041287364
99365,"Cc1ccc2[nH]c(C[NH+]3C[C@H]4CC[C@@H]3CN(C(=O)c3cnccn3)C4)c(C)c2c1
",[C][C][=C][C][=C][NH1][C][Branch2][Ring1][=N][C][NH1+1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][#C][=C][Branch1][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],1.89424,0.722280655516,5.13027082264211
26154,"C[C@H]1C[C@H](Nc2ccc(SC(F)F)cc2)CS1
",[C][C@H1][C][C@H1][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][S][Ring1][S],4.3072,0.788474463453,3.57052004991394
208735,"C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCS(=O)(=O)C3)c2C(=O)c2ccccc2)C1
",[C][C@H1][C][C][C][=C][Branch2][Ring2][#Branch1][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O],3.4771,0.75570478075,3.14849091779933
10952,"N#Cc1cccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c1
",[N][#C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch2],2.58478,0.749223835242,3.54542795026678
244514,"C[C@@H](CCc1ccc2c(c1)OCO2)[NH2+]C[C@@H]1CCCN(c2ncccn2)C1
",[C][C@@H1][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH2+1][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N],2.0064,0.812901505294,3.78402750683448
232007,"Cc1nc(C)c(CNC(=O)c2cc(C3CC3)nc3ccc(F)cc23)s1
",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][=C][Ring1][#Branch1][S][Ring2][Ring1][Branch2],4.25464,0.730092981794,2.40829211529752
179014,"O=C(NCc1ccsc1)NCC1CCC(C(=O)[O-])CC1
",[O][=C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],1.1036,0.864534736876,2.71253279944002
120231,"CCSc1ccc([C@@H](C)NCc2sc(C)nc2C)cc1
",[C][C][S][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][N][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][=C][Ring1][P],4.72274,0.74689580473,2.76845787729981
133664,"O=C(NCc1cccc(OCC(F)F)n1)[C@@H]1CC(=O)N(c2cn[nH]c2)C1
",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][O],1.1179,0.775796035062,3.30048869343915
156549,"Cc1ccccc1NC(=O)[C@@H](C)Oc1ccc2ccc(=O)oc2c1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O],3.50742,0.729172978659,2.38583926857454
244888,"O=C(NCCCCC1CCCC1)c1nccn2ccnc12
",[O][=C][Branch1][=N][N][C][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1],2.8196,0.825133136183,2.44014610182175
207735,"CC[C@H]1CC[C@H]([NH+]2CCC(C(=O)Nc3ccccc3Br)CC2)C1
",[C][C][C@H1][C][C][C@H1][Branch2][Ring1][=Branch2][NH1+1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][S][C][Ring2][Ring1][Branch1],3.2612,0.812636189907,4.11912095083742
248727,"CC1(C)Cc2cccc(OCc3nccc(N)n3)c2O1
",[C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=C][O][C][C][=N][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][=C][Ring1][#C][O][Ring2][Ring1][Ring1],2.3513,0.928411834464,2.58003482373152
177847,"CCOC(=O)C(=Cc1cc2ccc(C)cc2nc1Cl)C(=O)OCC
",[C][C][O][C][=Branch1][C][=O][C][=Branch2][Ring1][Ring2][=C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Cl][C][=Branch1][C][=O][O][C][C],3.70622,0.263511755416,2.45400553126274
25724,"C[C@H](CO)[C@@H](C)NC(=O)Nc1cc(-c2ccccc2)on1
",[C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O],2.48,0.788115722212,3.023006817971
67400,"COC(=O)Cc1nn(-c2ccc(C)cc2)c2c1nnc1nc(-c3ccccc3Cl)nn12
",[C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][N][N][=N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][Ring1][N][Ring1][S],3.20252,0.39498480414,2.70304199228001
196617,"COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)N1CCCCCC1
",[C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1],-0.0028,0.75992079917,2.95750511511317
147543,"CC[NH+](CC)CCNC(=O)c1ccc(C)cc1F
",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F],0.78862,0.784579694183,3.22750365205157
161624,"c1ccc2c(c1)ccc1c3ccccc3oc21
",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C][=Ring1][=Branch2],4.7392,0.396870952248,1.7172502922478
61119,"Cc1ccccc1-n1c(C)nnc1SCC(=O)NC1CC1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],2.25484,0.862628776603,2.03317452004104
119393,"COc1cccc(CCCNC(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2][=C][Ring2][Ring1][Branch2],3.4473,0.37795167646,2.0913411318753
78474,"Cc1ccc(N2CC[C@H](C(=O)N[C@H](c3ncc(C)s3)C3CC3)C2=O)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2],3.38034,0.806117055839,3.3871723015834
4546,"O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2cccs2)C1
",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N],3.239,0.930284972232,2.24647426464458
74627,"Cc1ccc(N2CC[C@@H](NC(=O)CC(C)(C)C)C2=O)cc1C
",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2][C],2.96114,0.924066398231,2.69103477230429
111459,"CCCNC(=O)[C@@H](C)[NH+]1CCCN(S(=O)(=O)c2ccccc2)CC1
",[C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S],-0.1194,0.771621884703,3.83562113142046
224014,"COC[C@H]1CC[NH+](Cc2ccc(C(=O)[O-])cn2)C1
",[C][O][C][C@H1][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2][C][Ring1][#C],-1.5037,0.731053114206,4.96368557958566
45906,"COCC[C@H](NC(=O)N1CCN2C(=O)NC[C@H]2C1)C(=O)[O-]
",[C][O][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][O-1],-2.4396,0.619103445892,3.79531177683446
202975,"COCc1nc2cc(NC(=O)c3csc(C)n3)ccc2o1
",[C][O][C][C][=N][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][O][Ring2][Ring1][C],2.99142,0.793250529478,2.32676746658602
120474,"O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1CCCSc2ccccc21
",[O][=C][N][C@][Branch1][=C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],2.7452,0.747850755978,3.49900059898009
204951,"CC(=O)[C@H](C)n1c(CNC(=O)/C=C\c2ccccc2)nc2ccccc21
",[C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][P][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],3.5159,0.678175258114,2.66614212379258
120341,"COCc1nc(C[NH+]2CCC[C@H](N3CCCC3=O)C2)cs1
",[C][O][C][C][=N][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][C@H1][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][N][=C][S][Ring2][Ring1][C],0.4592,0.87722625546,4.48892878774893
4885,"CCOc1ccccc1/C=N/NC(=O)[C@H]1C=C(c2cccc([N+](=O)[O-])c2)N=N1
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=N][/N][C][=Branch1][C][=O][C@H1][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][=N][Ring1][=C],3.3191,0.442692293465,3.31720580788972
108954,"C[C@H](CC(=O)[O-])N1C(=O)CCCC1=O
",[C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O],-0.946,0.574907592298,3.52805267948052
234904,"CCN(C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)[C@H](C)c1cccc(OC)c1
",[C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][S][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],3.0587,0.798338751018,3.56173898336653
221702,"CN(CC[C@H]1CCCC[NH+]1C)C(=O)NCC(C1CC1)C1CC1
",[C][N][Branch1][N][C][C][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1],1.5213,0.741997817008,4.52240146271285
135290,"Cc1nc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cs1
",[C][C][=N][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][=C][Ring2][Ring1][Ring1][=C][S][Ring2][Ring1][Branch2],4.93242,0.496354676288,1.9945907966162
134560,"COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCc3ccco3)CS[C@@H]21
",[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][S][C@@H1][Ring2][Ring1][Branch1][Ring1][=C],2.183,0.866730749068,3.31585704797363
3310,"CC[C@H]1CCCN(C(=O)c2cc(C)n(-c3nccs3)c2C)C1
",[C][C][C@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][O][C][C][Ring2][Ring1][Ring2],3.81284,0.836569676831,2.83506861172894
23034,"Cc1cc(F)ccc1NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C],2.56852,0.886173987025,2.02298755058062
237772,"COc1cccc(C(=O)N2CCC3(CC2)Nc2ccc(Cl)cc2-n2cccc23)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Ring1][Branch1][Ring1][S][=C][Ring2][Ring1][O],4.6963,0.639893325436,2.97284546496806
134672,"O=C(NC[C@H]1CC[NH+](Cc2c[nH]cn2)C1)c1cccc2c1NCCC2
",[O][=C][Branch2][Ring1][Ring2][N][C][C@H1][C][C][NH1+1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][=Branch1],0.6026,0.656141614643,4.49315842046624
248695,"CNC(=O)c1ccc(OC)c(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1
",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][=Branch1],3.40524,0.660011141469,2.0228410279252
63788,"Cc1cc(NC(=O)CCN(C)[C@H](c2ccccc2)c2ccc(F)cc2)no1
",[C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][#Branch2],4.17212,0.654272700651,2.68062443735278
107664,"CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1
",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2],1.3261,0.734137123458,1.88507932982213
83244,"Cn1ccnc1COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
",[C][N][C][=C][N][=C][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],2.9186,0.597990942149,2.26342358695218
93991,"Fc1ccccc1[C@@H]1C[NH2+]CC[C@@H]1c1cccc(Br)c1
",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][NH2+1][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.4227,0.848349782681,3.79084867327914
181496,"CC(C)Oc1ccc(NC(=O)N[C@H](C)[C@H]2CCCO2)cc1Cl
",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P][Cl],3.8162,0.837869311213,2.9048869608213
212402,"COc1cccc(CNC(=O)Nc2ccc3sc(NC(=O)c4ccccc4)nc3c2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][=N],4.8789,0.387389284493,1.99146831898701
108575,"CC1(C)C(=O)NC(=O)N1CC(=O)N1CCC[C@H]1c1ccc(F)cc1
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.8196,0.863901760035,2.87538972106322
112094,"O=C(Nc1cccnc1)c1ccc2c(n1)NCCS2
",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][S][Ring1][#Branch1],2.2465,0.879399418663,2.6121382292388
176488,"COc1ccc([C@H](C)N[C@H](C)C(=O)N2CCOCC2)c(F)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring2],1.7322,0.906678967344,2.85223298856405
14337,"C/C=C/CN(c1ncnc2oc(C)nc12)[C@H](C)CC
",[C][/C][=C][/C][N][Branch1][P][C][=N][C][=N][C][O][C][Branch1][C][C][=N][C][Ring1][#Branch2][=Ring1][=Branch1][C@H1][Branch1][C][C][C][C],3.10722,0.763215121576,3.72180861821746
173853,"COC(=O)C1(NC(=O)c2cnccn2)CCCC1
",[C][O][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][C][Ring1][=C],0.6922,0.811056085442,2.42487967938558
189254,"CCS[C@H]1CC[C@H](N(C)C(=O)c2cc(S(=O)(=O)NC)oc2C)C1
",[C][C][S][C@H1][C][C][C@H1][Branch2][Ring1][N][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][O][C][=Ring1][#Branch2][C][C][Ring2][Ring1][Ring2],2.24232,0.843515173596,3.80478930184126
169676,"Cn1ccnc1SCC(=O)NC(=O)NCc1ccccc1
",[C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.5382,0.829278707136,1.96969592812448
155880,"C[C@H](C#N)Oc1ccc(C[NH+]2CCC[C@H](N3CCCC3=O)C2)cc1
",[C][C@H1][Branch1][Ring1][C][#N][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][C@H1][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][N][C][=C][Ring2][Ring1][Ring1],1.14718,0.893184863164,4.45516001606285
194108,"CC(C)NS(=O)(=O)c1ccc([C@@H]2CNC(=O)C2)cc1
",[C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C@@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][Ring1][N],0.9768,0.876429438127,2.69868988426636
84446,"N#Cc1ccc(CS(=O)(=O)/N=C(\[O-])c2ccc(Br)s2)cc1
",[N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],2.01918,0.598439356736,3.07504600770007
220268,"Cc1cc(CNc2ncnc3c2CCCC3)no1
",[C][C][=C][C][Branch1][P][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=N][O][Ring1][P],2.26392,0.898724012445,2.50272979464213
215855,"O=C(c1ccc(Cl)cn1)[n+]1ccccc1Nc1ccccc1
",[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][N+1][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4546,0.737580157298,2.64134451103291
150688,"CCc1c(C(=O)COc2ccccc2N2CCC[C@@H](C)C2)[nH]c(C)c1C(C)=O
",[C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][NH1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][C][Branch1][C][C][=O],4.58612,0.680397775205,2.88413250907315
62632,"CC(C)([NH3+])CS[C@H]1CCOC2(CCSCC2)C1
",[C][C][Branch1][C][C][Branch1][C][NH3+1][C][S][C@H1][C][C][O][C][Branch1][Branch2][C][C][S][C][C][Ring1][=Branch1][C][Ring1][O],2.1849,0.860944210778,5.0286919544485
227547,"Cc1cccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1],2.86052,0.723794131858,1.98115454312045
175590,"C[C@@H](CCc1ccccc1F)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1
",[C][C@@H1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N],3.5014,0.803917684014,2.69430157446753
180194,"C#CC[NH+]1CCC(Nc2cc(OC)cc(OC)c2)CC1
",[C][#C][C][NH1+1][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][Ring1][P],0.7962,0.792895470908,3.67978624073557
200781,"CC[C@H](C)[C@H](O)c1nccc2ccccc12
",[C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.3143,0.836542348609,2.94837482803709
30046,"Cn1cnc(CNC(=O)NC2(c3cccc(Br)c3)CCC2)n1
",[C][N][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][C][Ring1][O][=N][Ring2][Ring1][Branch1],2.4562,0.875165088199,2.81957298497832
224182,"CCN(CC(C)(C)O)C1=NS(=O)(=O)c2ccccc21
",[C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],1.2283,0.915769458581,2.80938197519872
11746,"CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C)C2CC2)cc1
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1],3.8786,0.683910695593,2.48985062816624
95809,"Cc1cccc(NC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)c1Cl
",[C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N][=C][Ring2][Ring1][=Branch1][Cl],4.14682,0.63067630777,2.22534807379484
19689,"C[C@H](Cc1ccccc1)OC(=O)[C@@H]1CCCN(C(=O)c2ccncc2)C1
",[C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C],3.1082,0.76609763148,2.79850568830627
82976,"C[C@@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)CC2)C(C)(C)CO1
",[C][C@@H1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1],2.1953,0.837927733018,3.26427066250984
204480,"O=C(NCc1ccncc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring1][#C],2.0216,0.681752727209,2.01902046694587
25092,"COc1cccc2c(C)cc(SCC[NH+]3CCCCC3)nc12
",[C][O][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Branch1][N][S][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring2][Ring1][S],2.71272,0.855055094377,3.5664709533406
97060,"Cc1nnc([C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)o1
",[C][C][=N][N][=C][Branch2][Ring2][Branch1][C@@H1][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][O],4.54726,0.358258993195,2.81477040136586
168232,"C/C(=C\C(=O)c1cccnc1)Nc1ccc(Oc2ccccc2)cc1
",[C][/C][=Branch1][=C][=C][\C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],5.0725,0.485640320828,2.02673595693533
197934,"CSc1nc(C(=O)N[C@@H](c2nc(C3CC3)no2)C(C)C)c2ccccn12
",[C][S][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Branch1][C][C][C][=C][C][=C][C][=C][N][Ring2][Ring1][Branch2][Ring1][=Branch1],3.4437,0.654140303492,3.2348292937866
71624,"O=C([O-])c1ccc(F)c([N-]S(=O)(=O)c2cc(Cl)sc2Cl)c1
",[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][=C][Ring2][Ring1][C],2.9516,0.822368020869,3.9254150490036
10503,"COCCN1CCN([C@H]2CCN(c3ccc(Cl)cc3)C2=O)CC1=O
",[C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O][C][C][Ring2][Ring1][Ring1][=O],1.2359,0.810074209753,2.87399763961526
188665,"O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(Br)c1
",[O][=C][Branch2][Ring1][Ring1][N][/N][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],2.4461,0.360568183272,2.12220042741137
26562,"Cn1ncc2c(N3CCN(CC(=O)NCc4ccc(F)cc4)CC3)ncnc21
",[C][N][N][=C][C][=C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][N][=C][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][O],0.9408,0.716964680237,2.21837506603018
99110,"COC(=O)c1ccc(C(=O)N[C@H]2C[C@@](C)(OC)C2(C)C)cc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][C],2.4066,0.867833588327,3.18775461209195
53207,"C[C@@H](NC(=O)NC[C@H](O)C1CCOCC1)c1ccccc1C(F)(F)F
",[C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],2.8531,0.750684917224,3.16955223769484
128686,"COc1ccc(NC(=O)[C@H](C)[NH+]2C[C@H](C)S[C@@H](C)C2)c([N+](=O)[O-])c1
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][C][C@H1][Branch1][C][C][S][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1],1.3391,0.622339203358,4.37869504050329
156642,"O=C(COc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc(Cl)cc1Cl
",[O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][/N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.4307,0.470288868819,2.11273544463296
126281,"CCCC(=CC(=O)[C@H](C#N)c1ccccn1)CCC
",[C][C][C][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C],3.78448,0.676502494967,3.28987915522762
245457,"C[NH2+]Cc1cc(Cl)cc(Cl)c1OC/C(Cl)=C/Cl
",[C][NH2+1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][/C][Branch1][C][Cl][=C][/Cl],3.3844,0.86801017542,3.79823012699106
182324,"CC1(C)Cc2c(ccc3ccccc23)/C(=C/C(=O)N2CCCCC2)N1
",[C][C][Branch1][C][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][/C][=Branch1][=C][=C][/C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][Ring2][Ring1][Branch2],4.1175,0.765703186898,2.54035700540741
124262,"COc1ccc(-c2nnc(SCCS(C)(=O)=O)n2-c2ccccc2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][N][=C][Branch1][N][S][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],3.0796,0.571304323657,2.06243447906865
139301,"CCc1ccc2c(COC(=O)[C@@H]3C[C@@H]3c3ccco3)cc(=O)oc2c1
",[C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.7953,0.506898357623,3.20835566578848
148320,"[NH3+]CCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]
",[NH3+1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][P][O-1],1.3973,0.792221683537,2.91981915637164
130038,"[NH3+][C@@H]1CCC[C@@H]([NH+]2CCCCC2)C1
",[NH3+1][C@@H1][C][C][C][C@@H1][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N],-0.3917,0.576803979358,5.95766189217127
176096,"COc1ccc(NC(=O)N2CCOC[C@H]2C2CC2)c(Cl)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1],2.9913,0.923977496693,2.72231331455883
19332,"Cn1cc(NCCN2CCOCC2)cn1
",[C][N][C][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][=C],0.1642,0.788426233687,2.24191563628643
88195,"COc1cc(C)c(NCc2cnn(-c3ccccc3)c2)cc1OC
",[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C],3.81002,0.726273700412,1.99573514512714
239810,"CC[C@H]([NH2+][C@@H]1CCCn2nc(C)nc21)c1ccccc1OCC(=O)N(C)C
",[C][C][C@H1][Branch2][Ring1][C][NH2+1][C@@H1][C][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C],1.60312,0.807974257966,4.12937927808954
207021,"N#Cc1ccccc1N/C=C/C(=O)c1ccc(Br)cc1
",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.12928,0.652625807566,2.17904535004731
75243,"O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2)CC1
",[O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],2.029,0.642529597327,3.44593306361728
38084,"C[NH2+][C@H](CC(F)(F)F)c1ccc(Br)o1
",[C][NH2+1][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1],2.2288,0.901029990646,4.36595455058239
153008,"COC(=O)c1ccc(N2CCN(C(=O)Cc3ccsc3)CC2)cc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2],2.426,0.799499336255,1.99376056318734
177787,"CC(=O)N1CC[NH+](C[C@@H](CC(=O)Nc2ccccc2F)C(=O)[O-])CC1
",[C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][=Branch1],-1.7326,0.67583033881,4.04926668167794
55842,"O=C(NCc1ccccc1F)Nc1ccc(S(=O)(=O)C(F)F)cc1
",[O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N],3.1437,0.850480002051,1.99473280399002
118006,"Cc1cc(C)c(OC[C@H](O)Cn2c(C)nc3ccccc32)c(C)c1
",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][O][C][C@H1][Branch1][C][O][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],3.70988,0.75628375933,2.58972324574749
229712,"Cc1cccc(C)c1N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][C][C][Ring2][Ring1][Ring1],3.37594,0.559570636517,2.18347086828293
44503,"COc1ccc2c(COC(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)cc(=O)oc2c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Branch2][=N][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][Branch2][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],2.8147,0.368578864303,2.43574899314432
96849,"C[C@@H]1CCN(C(=O)Nc2nnc(C(F)(F)F)s2)C[C@@H]1O
",[C][C@@H1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][C@@H1][Ring2][Ring1][C][O],1.7915,0.834672434097,3.389193942952
88065,"CC(C)CC1(CNC(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)CCCC1
",[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O][C][C][C][C][Ring2][Ring1][Ring2],2.3161,0.7648747122,3.16902678400029
58222,"CC1(C)Cc2cccc(OCC(=O)Nc3nnc(C4CC4)s3)c2O1
",[C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][#Branch1],3.1465,0.888729999578,2.48872556417101
236285,"Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],2.69994,0.917330240453,1.74954695308113
109974,"Cn1ncc2c1CCC[C@H]2NC(=O)NCC(C)(C)NC(=O)OC(C)(C)C
",[C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],2.4,0.763319642918,3.19530267027313
200318,"CC(C)C(=O)N1CCC[C@@H]1C(=O)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][Ring1][=Branch2][C][Ring1][N],0.159,0.801973226866,4.85988725022258
161945,"COC(=O)c1ccc(NC(=S)NC(=O)CC(C)(C)C)cc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P],2.7224,0.660436033533,1.982008455597
152614,"CN(Cc1cccc(NN)[nH+]1)Cc1cc(Br)cs1
",[C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][N][N][=NH1+1][Ring1][Branch2][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1],2.2423,0.655319019474,3.84056746219101
34285,"CCOC(=O)N[C@H](OCC)c1ccccc1
",[C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][Ring2][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4678,0.779387139934,2.60865154626769
83673,"C[C@H](CCc1ccccc1F)C(=O)N1CCC(n2cncn2)CC1
",[C][C@H1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][O],2.8496,0.840780980021,2.88649975450804
115652,"Cc1ccc(F)cc1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O
",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],3.39342,0.839167618503,2.50845498725192
28087,"CC(C)OC(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N(C)C2
",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S],3.2595,0.813777272733,3.51105518021316
51112,"CN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccc(N(C)C)cc1C(F)(F)F
",[C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F],5.0367,0.642863510878,2.34706847181708
39255,"C[C@@H]1CCO[C@@H]1C(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2C
",[C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch2][C],3.2343,0.910831751648,3.35521535643183
130935,"CC(C)c1nn(C)c2sc(C(=O)N3CCO[C@@H](c4ccccc4)C3)cc12
",[C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][S][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1],3.9719,0.677421448794,3.00865480570526
193721,"O=C1COc2cc(S(=O)(=O)N[C@@H]3C[C@H]3c3cccc(F)c3)c(Cl)cc2N1
",[O][=C][C][O][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][=Branch2],2.6444,0.828766947071,3.28474869778994
134360,"C[NH+]1CCC[C@H](C(=O)NC[C@@H](C2CC2)[NH+](C)C)C1
",[C][NH1+1][C][C][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1+1][Branch1][C][C][C][C][Ring1][P],-2.0496,0.552037943043,5.67409754899233
213298,"CCNC(=O)N1CCN(C(=O)C(=O)NCCCc2ccccc2)CC1
",[C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],0.6091,0.616643792951,2.04686337052117
202690,"C[C@H]1C[C@H](C)C[NH+](C[C@H](O)COc2ccccc2C#N)C1
",[C][C@H1][C][C@H1][Branch1][C][C][C][NH1+1][Branch2][Ring1][C][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring2][Ring1][Ring2],0.85878,0.858267012074,4.45515171794233
241701,"CN(C)C(=O)c1cccnc1SCc1cccc(Br)c1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.8382,0.760488434875,2.08296002616067
94509,"COc1cc(C)ccc1NCC(=O)NCCc1ccccc1C
",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],3.08284,0.815788397039,1.83998545344721
233572,"C[C@H](Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
",[C][C@H1][Branch2][Ring1][=Branch1][S][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C],4.1196,0.483448789526,2.73391908212341
181104,"O=C1C[C@H](C(=O)N2CCOC[C@@H]2C2CC2)CN1C1CCCCCC1
",[O][=C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][Ring1][S][C][C][C][C][C][C][C][Ring1][#Branch1],2.1951,0.745786557194,3.23985955801657
225871,"Cc1ccc(O)cc1N/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
",[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][/C][=C][/C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],4.99402,0.456181999374,2.26472645998276
33405,"CCN1CCO[C@H](C[NH3+])[C@@H]1c1cccc(C2CC2)c1
",[C][C][N][C][C][O][C@H1][Branch1][Ring1][C][NH3+1][C@@H1][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2],1.5677,0.901554945358,3.72483734749533
17571,"Cc1ccc(C)c(-n2ncc(C[NH3+])c2C(F)F)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][N][N][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][#Branch1][C][Branch1][C][F][F][=C][Ring1][P],2.16864,0.896548097415,3.12251872269521
109743,"CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)N[C@H]3CCCc4ccccc43)C(C)C)ccc21
",[C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C],3.4824,0.616409537817,3.19379610907939
61022,"O=C1C[C@H](Cc2ccc(NC(=O)N[C@@H]3CCc4ccccc43)cc2)C(=O)N1
",[O][=C][C][C@H1][Branch2][Ring1][P][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2],2.7008,0.726828294719,2.9791068707398
107053,"CC(C)c1cccc2c1N[C@@H](c1ccc(O)cc1)[C@@H]1CC=C[C@H]21
",[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][C][C][=C][C@H1][Ring1][S][Ring1][Branch1],5.3421,0.709112444203,3.39970535537199
198999,"Cc1cc(-c2c[nH+]c(N)cc2C)ccc1F
",[C][C][=C][C][Branch1][=N][C][=C][NH1+1][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][=C][F],2.50584,0.78194075688,3.27673728653714
150422,"O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccc(Cl)c3)c2ncn1-c1ccccc1
",[O][=C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][Branch1][=C][/N][=C][/C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring2][Ring1][=Branch1][N][=C][N][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],4.8192,0.346180155715,2.58487498671453
209382,"CC[C@H](O)C[C@@H](Cc1ccccc1OC)C(=O)[O-]
",[C][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O-1],0.7648,0.789563761392,3.27013967507
20289,"CCOc1cccc(NC(=O)c2ccc(C(F)(F)F)nc2[O-])c1
",[C][C][O][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][N][=C][Ring1][#Branch2][O-1][=C][Ring2][Ring1][Ring2],2.825,0.931503714319,2.47128043231449
156128,"CCn1nc(C)c(Br)c1COc1ccc(CCl)nc1
",[C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][Ring1][C][Cl][N][=C][Ring1][Branch2],3.68672,0.755436605933,2.56436708575964
114795,"O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)c1cccnc1N1CCCC1
",[O][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],3.8134,0.804583789069,2.37890266661388
98615,"O=C([O-])c1ccc2c(c1)S(=O)(=O)N(CC1CCCC1)C2=O
",[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C][=O],0.3848,0.822133304312,2.94850648515365
71494,"Cc1ccccc1CNC(=O)C[NH+]1CCC[C@@H]1CN1CCOCC1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1],-0.00928,0.79261803964,3.99417783799746
117379,"O=C(Nc1ccc(C(=O)N2CCCC2)cc1)N1C[C@@H]2CCCC[C@H]2C1
",[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][N][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2],3.5765,0.871913858372,2.72921491236382
131483,"CC[NH2+]Cc1cc(Br)ccc1OC[C@@H](C)C(N)=O
",[C][C][NH2+1][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][C][C][Branch1][C][N][=O],1.0326,0.799734707386,3.73152540428961
242032,"Cc1nc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(C)o1
",[C][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring1],3.56254,0.894771903582,2.10805682103246
183434,"O=c1cc(CNc2ccc3c(c2)CCC3)c2c(ccc3ccccc32)o1
",[O][=C][C][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][Ring2][Ring1][=Branch2],5.047,0.40172588543,2.21260930964348
213200,"CN(C)C(=O)N1CC[C@H](O)C1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1],-0.2654,0.545401317978,2.70282277061181
233398,"Cc1cc(SCC(=O)N[C@H](C)C(=O)N(C)C)nc2ccccc12
",[C][C][=C][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1],2.22822,0.855793815019,2.63875273400308
166720,"CC1(C)C[C@H](NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)c2ccccc2O1
",[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][N],3.0392,0.823555370024,3.7903322185759
75798,"Cn1/c(=N/C(=O)C2CCCCC2)sc2cc3c(cc21)OCCO3
",[C][N][/C][=Branch1][=C][=N][/C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][C][O][C][C][O][Ring1][Branch2],3.0186,0.797796787474,2.58352140328382
20441,"C[C@H](CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)Oc1ccccc1F
",[C][C@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.5134,0.478992215284,2.56290720358071
100385,"CCC1(CC)[C@@H](OC)C[C@H]1[NH2+][C@@H](C)c1cccc(NC(C)=O)c1
",[C][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][Ring1][O][C][C][C@H1][Ring1][Branch2][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2],2.8631,0.80567255407,4.31307558514222
177864,"Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H](C)Cl)cc1
",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][Cl][C][=C][Ring2][Ring1][=Branch1],3.49082,0.806051038927,2.17111904581627
171680,"Cc1cccc(C)c1Oc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CO)C1
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][=C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1],4.15424,0.680592248802,3.23483272364931
241458,"CC(C)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(C)C
",[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@@][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][C][Branch1][C][C][C],2.8207,0.754231582431,3.09352129277739
23250,"CC(=NNC(=O)c1ccccc1)c1cccc(N)c1
",[C][C][=Branch1][#C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],2.4228,0.500873978681,1.7965720204476
177618,"CC[C@@](C)([C@H](Cc1cc(C)nn1C)[NH2+]C)[NH+]1CCCCC1
",[C][C][C@@][Branch1][C][C][Branch2][Ring1][C][C@H1][Branch1][=N][C][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][NH2+1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],0.07032,0.786646815095,5.30610620654268
16987,"COC(=O)/C(C(C)=O)=C(\C=C\C=C\[NH+](C)C)N(C)C
",[C][O][C][=Branch1][C][=O][/C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][#Branch2][\C][=C][\C][=C][\NH1+1][Branch1][C][C][C][N][Branch1][C][C][C],-0.2215,0.245504272277,4.29516260129532
28031,"COCC[NH+]1[C@@H](C)CN(Cc2cccn2C)C[C@H]1C
",[C][O][C][C][NH1+1][C@@H1][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][=C][C],0.149,0.84051909174,4.710055375639
169413,"N#Cc1ccc(Cl)c(NC(=O)NC2(c3ccccc3F)CC2)c1
",[N][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],4.16158,0.853126169209,2.34302727297383
130273,"CC(C)[C@@](C)(O)CNC(=O)N[C@@H](C)c1nc(C(C)(C)C)no1
",[C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2],2.1343,0.775922893719,3.61421594469333
238980,"O=C(OCc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1
",[O][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],2.478,0.488712281414,2.51398410263445
72403,"CCn1c2ccccc2c2cc(NC(=O)c3ccnc(-n4cncn4)c3)ccc21
",[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][O],4.0424,0.490338660783,2.30915795319543
398,"N#CCCN(Cc1ccccc1)C(=S)NC(=O)c1cccc(Cl)c1
",[N][#C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.77058,0.802926830483,2.10875655964612
127232,"CCc1n[nH]c(NC(=O)c2[nH]nc3c2C[C@@H](C)CC3)n1
",[C][C][C][=N][NH1][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][C@@H1][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][C],1.4673,0.796524510835,3.62866259100715
158247,"CC[C@H](NC(=O)C[C@H]1CCCO1)c1nc(C(F)(F)F)cs1
",[C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2],3.2983,0.889098833016,3.36093883253738
100365,"O=C(CN1CSCC1=O)Nc1cc(Cl)ccc1OC[C@H]1CCCO1
",[O][=C][Branch1][#Branch2][C][N][C][S][C][C][Ring1][Branch1][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C@H1][C][C][C][O][Ring1][Branch1],2.3692,0.832824819132,2.88093921939098
231624,"CCc1nc([C@H](C)[NH2+][C@H](C)c2nccs2)cs1
",[C][C][C][=N][C][Branch1][P][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][=C][S][Ring1][#C],2.5476,0.903564925225,4.41536620376009
45320,"CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCOCC1
",[C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],0.6345,0.87599089283,2.77493892248062
93058,"CCN(C1CC1)S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1F
",[C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][F],0.5013,0.809480467463,2.91087348769913
174131,"COC(=O)CC1CC[NH+]([C@@H]2CCC[C@@H](C)C2)CC1
",[C][O][C][=Branch1][C][=O][C][C][C][C][NH1+1][Branch1][N][C@@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][=N],1.4231,0.780295721235,4.60952811352231
202071,"O=C(CSc1nccn(-c2cccc(F)c2)c1=O)Nc1ccc(F)c(Cl)c1
",[O][=C][Branch2][Ring1][=Branch2][C][S][C][=N][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],3.8949,0.630163545354,2.22965936264774
141392,"COC(=O)C(C)(C)NC(=O)c1ccc(C)cc1
",[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.67642,0.817421537203,1.83526965876363
33702,"Cn1cccc1C(=O)COc1ccccc1I
",[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][I],2.8914,0.627495935482,2.24112138953286
186105,"CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1
",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],4.0995,0.888410854255,1.87564494527609
109381,"CCOc1ccc(-c2noc(CCC(=O)NC3[C@@H](C)CCC[C@@H]3C)n2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],4.0088,0.767372756177,3.05483251432699
109146,"CCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1
",[C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][Ring2][Ring1][Ring2],1.8392,0.776369738884,2.15688592681999
163524,"Cc1cc(C)n(-c2ccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)cc2)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1][N][=Ring2][Ring1][N],2.94214,0.490502519103,2.11700488399777
90885,"CN(C)c1c(Cl)cccc1NC(=O)N1CCCN(c2nccs2)CC1
",[C][N][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N],3.6067,0.862279600409,2.38835632826765
204370,"CCOC(=O)C1CC[NH+]([C@@H](c2ccccc2)c2sc3nc(CC)nn3c2O)CC1
",[C][C][O][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][=N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][C][Branch1][Ring1][C][C][=N][N][Ring1][#Branch1][C][=Ring1][#Branch2][O][C][C][Ring2][Ring1][Branch2],2.0062,0.605222313583,4.01057114350639
94100,"CN(C)C(=O)c1cccc(C(=O)N[C@@H](CO)CC(C)(C)C)c1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P],1.9153,0.878109180746,2.64490069866314
102489,"Cc1cccn2c(=O)c(C(=O)NC[C@H](C)CCO)cnc12
",[C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C][O][=C][N][=C][Ring2][Ring1][Ring2][Ring1][S],0.75122,0.864894426581,2.79733608127195
197738,"O=C(Cc1ccc(Cl)cc1)NC[C@H](O)c1cccc2ccccc12
",[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.8855,0.716560453944,2.26091246353814
246824,"COC(=O)CCC[NH+]1CCC(CS(N)(=O)=O)CC1
",[C][O][C][=Branch1][C][=O][C][C][C][NH1+1][C][C][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][O],-1.477,0.61451506682,4.07888669757747
43939,"C[C@H](OCc1cc(F)ccc1N)c1ccccc1
",[C][C@H1][Branch1][#C][O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6857,0.810887923522,2.42356646071218
216587,"CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc(C)c1
",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1],2.29422,0.832510965341,2.35078390898195
77230,"C[NH+]1CCCCC[C@@H]1C(=O)NCc1ccc(O)cc1
",[C][NH1+1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0.4657,0.757526466978,3.89504760390559
246573,"Cc1nc(C2CC[NH+](CC(C)(C)C)CC2)n[nH]1
",[C][C][=N][C][Branch2][Ring1][Ring2][C][C][C][NH1+1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][=N][NH1][Ring1][S],0.92152,0.815324642899,4.28875267022026
37746,"CC[C@H](N[C@H](C)c1nc2ccccc2n1C(F)F)c1ccncc1
",[C][C][C@H1][Branch2][Ring1][Branch2][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][F][F][C][=C][C][=N][C][=C][Ring1][=Branch1],4.6283,0.684758079517,3.19135363631679
176872,"COc1ccccc1N1C(=O)/C(=C\C=C\c2ccccc2)C(=O)N(c2ccccc2)C1=S
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch1][N][=C][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=S],4.9997,0.305035091852,2.37235338119192
242852,"O=C([O-])C1CN(c2cnccn2)C1
",[O][=C][Branch1][C][O-1][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2],-1.3373,0.59225134213,2.94383205770113
144474,"O=C(NCc1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1
",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],4.1662,0.788872630434,1.71888905706065
197095,"CCCNC(=O)NNC(=O)COc1cccc(C)c1
",[C][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],1.11422,0.706885103667,1.8837528622473
38725,"NC(=O)c1ccc(N2CCCCC2)c(NC(=O)Cc2ccccc2)c1
",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],2.957,0.872294415573,1.81461469771511
19004,"CC(C)CN(C)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
",[C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O],2.6257,0.920164968529,2.7307076386988
221445,"CCOc1ccc2c(C(=O)NCC3CC3)cc(=O)oc2c1
",[C][C][O][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=C][Ring2][Ring1][C],2.3315,0.858004611213,2.06596643659905
61805,"Cc1ccc(NC(=O)N2CCc3[nH]c4ccccc4c3C2)cc1C(N)=O
",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C][Branch1][C][N][=O],3.16542,0.654330113584,2.21178208821626
241852,"COc1ccccc1NC(=[NH2+])SCc1cccc(C(N)=O)c1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=NH2+1][S][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2],1.2545,0.578688253546,2.53268737703787
197353,"N#Cc1cnn(CCN2CCO[C@H](CNc3cccn[nH+]3)C2)c1
",[N][#C][C][C][=N][N][Branch2][Ring1][#Branch1][C][C][N][C][C][O][C@H1][Branch1][O][C][N][C][=C][C][=C][N][=NH1+1][Ring1][=Branch1][C][Ring1][=C][C][=Ring2][Ring1][Branch1],-0.22322,0.818402114729,4.14818017420994
293,"Cc1cccc(C)c1NC(=O)C[NH+]1CCC(OCc2ccc(F)cc2)CC1
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C],2.64514,0.817002145671,3.13591457322663
226556,"COC(=O)c1ccc(CN2CCN(CCn3cc[nH+]c3C)CC2)cc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1],1.21502,0.74914236933,2.84637815925357
60892,"CC(C)c1nc(CNC(=O)[C@H]2Cc3cc(F)ccc3O2)cs1
",[C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][S][Ring2][Ring1][Ring1],3.0255,0.931636131628,2.86434429411108
148398,"C[C@H](NC(=O)NC[C@@H]1CC[NH+](C2CC2)C1)C(=O)N1CCCCC1
",[C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],-0.2462,0.6755104895,4.35949124025634
148875,"O=C(c1ccn(-c2ccc(Cl)cc2Cl)n1)N1CCCCC1
",[O][=C][Branch2][Ring1][=Branch1][C][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1],3.8052,0.816804755286,2.07826823581678
27089,"COc1ccc(C[NH+]2CCN(CCO)CC2)cc1
",[C][O][C][=C][C][=C][Branch1][#C][C][NH1+1][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring1][S],-0.612,0.763647734842,3.40265684611026
171203,"C[C@H](NC(=O)C1CCCCC1)C(=O)N1CCO[C@@H](c2ccccc2F)C1
",[C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N],2.8106,0.890211525392,2.9453246155412
69351,"Cc1nc(S[C@H](C)C(=O)NC(N)=O)c(C#N)c(C)c1C
",[C][C][=N][C][Branch1][S][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=C][Ring2][Ring1][C][C],1.55404,0.829057528655,2.98891945802677
134254,"CCOC(=O)[C@H](CC(C)C)Nc1ncnc2onc(C)c12
",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=N][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][#Branch2][=Ring1][=Branch1],2.31592,0.818026189994,3.00085305739927
122778,"CC[C@H](NC(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C)c1ccc(Cl)cc1
",[C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.59274,0.468320092493,2.63276801203173
100995,"CC[NH2+][C@H](CSCC)[C@@H]1CCC[C@H](S(C)(=O)=O)C1
",[C][C][NH2+1][C@H1][Branch1][Branch1][C][S][C][C][C@@H1][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],1.2948,0.778509899457,4.83958137944759
223286,"C[NH+](C)[C@@H](CNC(=O)N[C@@H](CO)c1ccccc1)c1cccc(F)c1
",[C][NH1+1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.0441,0.613662922115,3.63405033611815
244385,"Cc1ccc(NC(=O)C(=O)N2CSC[C@H]2C(=O)[O-])cc1
",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring1],-0.41508,0.776525924383,3.1559925726045
195437,"C[C@H]1CCN(CCCN2C(=O)NC(C)(C)C2=O)c2ccccc21
",[C][C@H1][C][C][N][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],2.7207,0.865115431995,2.91948419004704
152366,"O=C([O-])Cn1nc(-c2ccco2)ccc1=O
",[O][=C][Branch1][C][O-1][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Ring1][O][=O],-0.7468,0.707972117623,2.77381309073295
20734,"Cc1cc(O)c(C(=O)c2ccccc2)cc1Cl
",[C][C][=C][C][Branch1][C][O][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][Cl],3.58502,0.802302432492,1.73796707283892
75953,"O=C(CO)Nc1cccc([N-]S(=O)(=O)c2ccccc2Cl)c1
",[O][=C][Branch1][Ring1][C][O][N][C][=C][C][=C][C][Branch2][Ring1][C][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P],2.6649,0.871181702054,3.00757783385763
4194,"Cc1ccc(CC(=O)NCC2(c3ccccc3Cl)CC2)cc1O
",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O],3.74452,0.852078388999,2.21703159989691
185511,"C[C@H]1CCC[C@H](NC(=O)CSCCn2c(=O)oc3cccnc32)[C@@H]1C
",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C@@H1][Ring2][Ring1][#Branch1][C],2.6636,0.79555927133,3.54097568787451
78829,"Cc1cc(CN(C)C(=O)c2cnn(-c3ccc(Cl)cc3)c2)no1
",[C][C][=C][C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][=N][O][Ring2][Ring1][=Branch1],3.09432,0.727873506145,2.31829125226377
206629,"COc1ccc(C(=O)N2CCC[C@@H](C[NH3+])C2)cc1O
",[C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][Ring1][Branch2][C][=C][Ring1][S][O],0.4949,0.851816555099,3.00428263853676
101495,"CC[C@H]1CN(C[C@H](O)c2ccc(F)cc2F)CC[NH+]1C[C@@H](C)O
",[C][C][C@H1][C][N][Branch2][Ring1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][NH1+1][Ring1][P][C][C@@H1][Branch1][C][C][O],0.3581,0.722009211192,4.73672900974678
58087,"O=[S@](Cc1nnc(Cc2ccccc2)o1)c1ccc2ccccc2c1
",[O][=S@][Branch2][Ring1][Ring2][C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.1214,0.523594522263,2.82571189545359
153061,"Cc1ccccc1C[C@H]([NH3+])[C@H]1CSCCO1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][NH3+1][C@H1][C][S][C][C][O][Ring1][=Branch1],1.28002,0.870976554767,3.97842138322104
6452,"Cc1nc(CC(=O)N[C@@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)cs1
",[C][C][=N][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring2][Ring1][Branch2],4.46532,0.827931984972,3.11249341304123
14254,"CCOc1cc2c(cc1NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O)O[C@@H](C)C2
",[C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][=Branch1],1.66502,0.718601014476,2.985509648142
1188,"Fc1cccc(Oc2nc(-c3ccncc3)nc3c2CCC3)c1F
",[F][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][F],4.0978,0.700062559821,2.4081881886054
150617,"Cn1c(=O)oc2cc(NC(=O)NCc3cccc(C#N)c3)ccc21
",[C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1],2.32488,0.773575626444,2.21599502118459
98356,"Cc1cc(C)c2c(NC[C@H]3CCCN(C(=O)C4CC4)C3)ncnc2n1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C@H1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][=N][C][=N][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2],2.70214,0.923047710649,2.98661021175472
194093,"COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1Cl
",[C][O][C][=C][C][=C][Branch2][Ring2][#C][N][N][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C][Cl],4.24642,0.389005617062,2.54988006149518
238253,"C[NH+](CC(=O)Nc1cccnc1)Cc1ccc(F)c(F)c1
",[C][NH1+1][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],1.0132,0.876010463114,3.50175086345062
45776,"N#Cc1ccc(CNS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)cc1
",[N][#C][C][=C][C][=C][Branch2][Ring2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],2.32888,0.782538894445,2.10136504707711
144128,"CNc1ccc2nc(CC[NH+](C)C)[nH]c2n1
",[C][N][C][=C][C][=C][N][=C][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][NH1][C][Ring1][#Branch2][=N][Ring1][=C],-0.3134,0.685458700449,3.85178847534833
60292,"Cc1nc(-c2nc[nH]n2)sc1C(=O)OCCc1c(C)n[nH]c1C
",[C][C][N][=C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C],1.97606,0.695098395856,3.20052131143537
173451,"CCn1ccc(=O)nc1SCC(=O)NC(C)(C)CC
",[C][C][N][C][=C][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C],1.6601,0.642116450449,2.55605980325302
69629,"COC(=O)c1c(C)[nH]c(C(=O)NCc2nc(-c3ccccc3)no2)c1C
",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring2][Ring1][Branch1][C],2.39814,0.68111310197,2.2190661596428
202830,"COc1ccc2c(c1)=[NH+][C@@H](C(=O)N1CCC([C@@H](C)C(=O)NCCC3=CCCCC3)CC1)C=2
",[C][O][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=NH1+1][C@@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][O],0.4395,0.619914815892,4.16915755996764
206191,"COc1cccc(C[C@H](N[C@H](C)c2cnc3cc(C)nn3c2C)C2CC2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][C@H1][Branch2][Ring1][#Branch1][N][C@H1][Branch1][C][C][C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][#Branch2][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],4.02664,0.663024757964,3.33348595825148
94351,"CC[C@](C)([C@@H](NC)c1c(C)cc[nH+]c1N)[NH+]1CCCC1
",[C][C][C@][Branch1][C][C][Branch2][Ring1][C][C@@H1][Branch1][Ring1][N][C][C][=C][Branch1][C][C][C][=C][NH1+1][=C][Ring1][#Branch1][N][NH1+1][C][C][C][C][Ring1][Branch1],0.49922,0.749309375193,5.78017655367461
73752,"COCCOC(=O)/C(C#N)=C\c1ccc(Cl)cc1Cl
",[C][O][C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.08998,0.358244598804,2.26573237547718
127346,"c1ccc([C@@H]2C[C@H](c3ccco3)n3cnnc3N2)cc1
",[C][=C][C][=C][Branch2][Ring1][#Branch1][C@@H1][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][=N][N][=C][Ring1][Branch1][N][Ring1][=C][C][=C][Ring2][Ring1][Ring2],3.0174,0.765979425635,3.58542984038789
232654,"C[C@@H]([C@@H](C)O)[NH+](C)C[C@@H](C)C(=O)[O-]
",[C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][NH1+1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O-1],-2.3436,0.539307893818,5.74199629447408
195408,"O=[N+]([O-])c1cccc(N[C@@H]2CCCc3cccnc32)c1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][S][N][C@@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][P],3.4793,0.668832630255,2.68066899893679
217389,"COCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1
",[C][O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][C@@H1][Ring1][P][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.85462,0.436993978433,2.90619082006163
237284,"O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(F)c1
",[O][=C][Branch2][Ring1][S][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.4218,0.503897529681,3.57089700093286
14081,"CC(C)[C@@H]1CSC[C@@H](C(=O)[O-])[NH2+]1
",[C][C][Branch1][C][C][C@@H1][C][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH2+1][Ring1][=Branch2],-1.5603,0.605567657892,5.7079854140966
73673,"COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CC[NH+](Cc1c(F)cccc1F)CC2
",[C][O][C][=Branch1][C][=O][C][C][Branch1][O][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][C][=Ring1][#C][C][C][NH1+1][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][S],1.5022,0.664337997487,4.20660189890521
11596,"CN(Cc1ccccc1)C(=O)CCNC(=O)N1CCC[C@@H]2CCC[C@@H]21
",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2],3.0092,0.883966127695,2.84764797348079
164862,"Cc1cccc(CC(=O)N2CCN(c3nnc(SCC(N)=O)s3)CC2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][S][Ring1][#Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=Branch2],1.31522,0.755145226769,2.28584217137634
8406,"Cc1ccc(C)n1NC(=O)c1ccc(N)c(F)c1
",[C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][Branch2],2.21014,0.801409618267,2.33306189380981
244284,"O=C(c1ccncc1)N(Cc1ccco1)Cc1cccs1
",[O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1],3.5787,0.705266429719,2.16533121348428
83043,"C[C@@H](O)C[C@@H](C)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
",[C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1],2.7219,0.579936504099,2.9989575888654
178226,"COCCN1C(=O)NC(=N)[C@@]1(C)C1CC1
",[C][O][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=N][C@@][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring1][Ring1],0.80397,0.733855281503,3.74087695895405
120071,"Cc1ccc(NC(=O)CN2CCN(Cc3cccc(Cl)c3)S2(=O)=O)cc1
",[C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][=N][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch2],2.64952,0.845469200391,2.32977279820971
205534,"Cc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2C)C(=O)[C@@H]1C
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C@@H1][Ring1][#C][C],3.83434,0.794363354833,2.58912153117627
6416,"Cc1nnc(Nc2ccccc2)o1
",[C][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N],2.12162,0.761962138576,1.99967294838939
127018,"O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
",[O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N],4.0122,0.610372810636,2.23763632433574
51459,"COc1ccccc1[C@@H]1C[NH+](CC(=O)N[C@@H](c2ccco2)C(F)(F)F)Cc2ccccc2O1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][NH1+1][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch2],3.2266,0.582675064847,4.29899023142669
157506,"C[C@@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O
",[C][C@@][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring2][Ring1][C][N][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][P][=O],2.7099,0.546408156761,2.81465349734505
183099,"CCN(Cc1ccccn1)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O
",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O],2.0241,0.788480329059,2.77981969171138
199133,"O=C(N/N=C/c1c(F)cccc1Cl)c1cc(-c2ccc(Br)cc2)n[nH]1
",[O][=C][Branch1][S][N][/N][=C][/C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N],4.3956,0.463617302593,2.32314094365226
24533,"Cn1c(SCc2cccc(Cl)c2)nnc1[C@@H]1COc2ccccc2O1
",[C][N][C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][=C][Ring1][=C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],4.2733,0.612836429571,2.74308834292319
200460,"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2ccc(S(=O)(=O)[N-]c3ccncc3)cc2)C1
",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][Ring2][Ring1][Branch2],1.2711,0.788201962755,4.51167522950654
86620,"Cc1cccc(C(=O)NCCNC(=O)c2ccc(C(N)=O)cc2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1],1.25372,0.704926597135,1.70120295324375
116972,"Cn1c([C@@H]2CCCN2C(=O)c2ccc3ncsc3c2)nc2ccccc21
",[C][N][C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],4.1603,0.517085096981,2.81996009074739
115203,"CCO[C@H]1C[NH+](C)C[C@@H]1NC(=O)c1ccc(C)c(N2CCNC2=O)c1
",[C][C][O][C@H1][C][NH1+1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][=N],-0.44358,0.701635635231,4.29526572966371
230934,"COc1ccccc1NC(=O)Nc1nnc(N2C[C@@H](C)C[C@H](C)C2)s1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][S][Ring1][=N],3.673,0.844945928768,2.99175628875706
172291,"COc1ccc(OC)c([C@H]2CCCN2CN2C(=O)C(=O)c3ccccc32)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][N][C@H1][C][C][C][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][=Branch2],3.0277,0.753200233957,2.6563127490411
76218,"CC(C)CCNC(=O)c1cc2c(=O)n3ccccc3nc2n1C
",[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][N][Ring1][=C][C],1.9621,0.804931307588,2.41279674412768
110928,"CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccc(C(F)(F)F)cc1
",[C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],4.9964,0.675646915875,2.03318717188273
13394,"COc1cc([C@H](C)[NH2+]C2C[C@@H](C)O[C@H](C)C2)ccc1SC(F)F
",[C][O][C][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][NH2+1][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][S][C][Branch1][C][F][F],3.5903,0.779792885822,4.44852833239497
85431,"CS[C@H]1CC[C@@H](NC(=O)c2cnn(-c3ccc(C)cc3)c2C(C)C)C1
",[C][S][C@H1][C][C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch1],4.31802,0.830843504343,3.2038008855687
164883,"C[C@@H]1C[C@@H](C)CN(C(=O)Cc2csc(N3CCCC3=O)n2)C1
",[C][C@@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][O][C][Ring2][Ring1][Branch1],2.3169,0.859552385218,3.18795700516088
176826,"CCCC[C@H](C(=O)[O-])[C@H](C)O
",[C][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][C][O],-0.0765,0.628654899143,3.71868745821676
37578,"C=CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
",[C][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=Branch1][S][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][S],0.6805,0.611185536189,2.7883410279252
172957,"CS(=O)(=O)[C@@H]1CCC[C@@H](OCC[NH3+])C1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch1][Branch1][O][C][C][NH3+1][C][Ring1][#Branch2],-0.3993,0.729545165632,4.26925414485863
229455,"Cc1noc(CNc2ccn(-c3ccc(Cl)cc3Cl)n2)n1
",[C][C][=N][O][C][Branch2][Ring1][Branch2][C][N][C][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=Ring1][=N][=N][Ring2][Ring1][Ring2],3.48262,0.778010593542,2.47992900504755
121080,"COC(=O)c1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=N],3.644,0.421372145161,2.23994726471072
127496,"O=C([O-])[C@H]1CCCN1C(=O)Cc1csc(-c2cccs2)n1
",[O][=C][Branch1][C][O-1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2],1.155,0.857427750985,3.17661899904384
33611,"Cc1c(C)c2ccc(OCC(=O)NCCC[NH+](C)C)c(C)c2oc1=O
",[C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][C][O][C][Ring2][Ring1][#Branch1][=O],0.74786,0.582262676938,3.1495546298418
147980,"C[NH2+][C@H]1CCC[C@H]([NH+](C)CCCOC)C1
",[C][NH2+1][C@H1][C][C][C][C@H1][Branch1][#Branch2][NH1+1][Branch1][C][C][C][C][C][O][C][C][Ring1][=N],-0.958,0.577990494905,5.8640755243789
140056,"CC[C@@](C)(C[NH3+])[C@H](O)c1ccccn1
",[C][C][C@@][Branch1][C][C][Branch1][Ring1][C][NH3+1][C@H1][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1],0.7732,0.757637116082,4.07236183716633
100676,"N#CCN(C[C@H]1CCOC1)C1CCCC1
",[N][#C][C][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1],1.79108,0.665539957306,3.13392639951349
90960,"C[C@@H]1CN([C@@H]2CCCc3ccccc32)CCO1
",[C][C@@H1][C][N][Branch1][#C][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][O][Ring1][S],2.7847,0.732225100805,2.88932493452932
82432,"CCN(Cc1cccc(Cl)c1)C(=O)NCCc1cc(F)cc2c1OCOC2
",[C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1],4.1198,0.773579228601,2.51187561218767
141295,"CCc1nsc(NCc2ccccc2CN2CCOCC2)n1
",[C][C][C][=N][S][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2],2.5448,0.885226068657,2.3484996885477
134618,"Cc1nnc2sc(-c3ccc(CNC(=O)COc4ccc(Br)cc4)cc3)nn12
",[C][C][=N][N][=C][S][C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][=N][N][Ring2][Ring1][O][Ring2][Ring1][Branch2],3.61892,0.465324068127,2.25371010876523
70967,"Cc1nc(C)c(C(=O)NCc2cccc(NC(=O)CC(C)C)c2)o1
",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1],3.20604,0.839264312217,2.24437895783617
83274,"Cc1ncccc1N1C(=O)[C@H](C2CC2)NC(=O)[C@H]1C
",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Ring1][O][C],1.01992,0.874202792746,3.31354553289967
204780,"COc1cc(C(=O)N/N=C2/C=C(C)CC2)ccc1OCCC(C)C
",[C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][/N][=C][/C][=C][Branch1][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][O][C][C][C][Branch1][C][C][C],3.946,0.744030836284,2.46109847563181
180003,"CCCCn1c([S@](=O)[C@@H](C)C(=O)Nc2cccc(C)c2C)n[nH]c1=O
",[C][C][C][C][N][C][Branch2][Ring1][#Branch2][S@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][NH1][C][Ring2][Ring1][Ring2][=O],2.12314,0.789298976729,3.4562946929378
4014,"CCC[C@@](C)(CO)NC(=O)Nc1ccc(N2CCc3sccc3C2)cc1
",[C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring1][#C],3.9834,0.692407376714,3.00319867264913
125198,"CCn1ccnc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1=O
",[C][C][N][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Branch1][=O],-0.4658,0.710651153781,2.41307873159183
165884,"Cc1ccc([C@H](C)N(C)C(=O)c2sc(C)nc2C)cc1
",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1],3.90156,0.829600444611,2.55225989195182
34906,"Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2Cc1cccc(Cl)c1
",[C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.8558,0.431957897404,2.25358622108492
205766,"O=C(Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)NCC(F)(F)F
",[O][=C][Branch2][Ring2][=Branch1][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][N][C][C][Branch1][C][F][Branch1][C][F][F],4.5704,0.594364557943,2.07627855345891
243910,"C#CC[NH+](CC(=O)[O-])[C@H]1CCO[C@@H](C(C)C)C1
",[C][#C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@H1][C][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2],-1.542,0.626806537083,5.59263325879633
39221,"COc1ccc(-c2nn(-c3ccccc3)cc2CCl)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][Cl][C][=C][Ring2][Ring1][Ring1],4.2867,0.644437821278,1.89983201891893
101313,"CCCCN(C[C@@H]1C=c2ccc(C)cc2=[NH+]C1=O)C(=O)c1ccc(Cl)cc1
",[C][C][C][C][N][Branch2][Ring1][Ring2][C][C@@H1][C][=C][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=NH1+1][C][Ring1][O][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.22802,0.825050643424,3.67671870887074
148886,"CC(C)C[C@H](C#N)NC(=O)Cc1ccc(Cl)cc1
",[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.93698,0.880968349337,2.54835742940735
27113,"C[C@]1(/C=N/O)CS/C(=N/O)S1
",[C][C@][Branch1][Ring2][/C][=N][/O][C][S][/C][=Branch1][Ring1][=N][/O][S][Ring1][#Branch2],1.4303,0.378374440907,4.93800340721659
190409,"C[C@@H](c1ccncc1)N1CCC([NH2+][C@H](C)c2ccc3c(c2)CCC3)CC1
",[C][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Branch1][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C],3.4203,0.877836108624,3.86945912150465
149516,"O=c1nc(C(Cl)(Cl)Cl)nc2ccccn12
",[O][=C][N][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][N][=C][C][=C][C][=C][N][Ring1][=C][Ring1][=Branch1],1.9162,0.687116176828,2.86061567039866
2390,"CC(C)C(=O)NC[C@@H]1CCCN(S(=O)(=O)CCC2CC2)C1
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][Ring1][=C],1.6005,0.782456193523,2.84115073993453
15905,"CCC[NH2+][C@@H](Cc1ncccc1C)c1ccc(Cl)cc1
",[C][C][C][NH2+1][C@@H1][Branch1][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.30062,0.853507805282,3.5401103642865
216432,"C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)NCc2ccccc2CO)cc1
",[C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][Ring2][Ring1][C],2.7034,0.754230001907,2.58572242403024
31297,"CC(C)(C)[C@@H](NCc1cc(=O)n2ccsc2[nH+]1)c1cccs1
",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][C][=C][C][=Branch1][C][=O][N][C][=C][S][C][Ring1][Branch1][=NH1+1][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1],3.1136,0.786500803143,4.19772220974383
199264,"CC[C@H]1CN(Cc2cnc(C3CCC3)s2)CCS1
",[C][C][C@H1][C][N][Branch1][P][C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][Ring1][=Branch2][C][C][S][Ring1][S],3.738,0.812672188704,3.42006997620122
34240,"O=C(Nc1ccccc1)C1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1
",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring2][Ring1][C],3.115,0.898608703956,2.44423876985572
226719,"C[C@H]([NH2+]Cc1cccc2cccnc12)c1ccc(F)c(F)c1
",[C][C@H1][Branch1][P][NH2+1][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],3.3376,0.772048024616,3.34745939513908
60048,"Cc1ccc(OCC(=O)NC2CCCCCC2)c(C[NH3+])n1
",[C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][C][NH3+1][=N][Ring2][Ring1][Ring2],1.34972,0.81284170715,2.65128438966294
247387,"CSc1ccccc1C(=O)NCc1ccc(-c2csc(C)n2)cc1
",[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N],4.77042,0.641543547158,1.98892644947497
243299,"CC[NH2+][C@@H](Cc1ncccc1C)c1ccc(Br)c(F)c1
",[C][C][NH2+1][C@@H1][Branch1][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2],3.15872,0.879246228772,3.67131611905805
69081,"O=C(Cc1ccc(-n2cnnn2)cc1)N1CCc2ccc([N+](=O)[O-])cc2C1
",[O][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N],1.6979,0.519138278115,2.36132418669009
101507,"Cc1nc(C2CCN(C(=O)NC[C@H](C(C)C)N3CC[NH+](C)CC3)CC2)no1
",[C][C][=N][C][Branch2][Ring2][=Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1][=N][O][Ring2][Ring1][#Branch2],0.12192,0.779997132782,4.04845150239301
144364,"CN(CC1=NC(=O)[C@H]2SC=CC2=N1)Cc1ccccc1F
",[C][N][Branch2][Ring1][C][C][C][=N][C][=Branch1][C][=O][C@H1][S][C][=C][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.2663,0.858686920719,3.78301361442845
153714,"Cc1c(N2C(=O)[C@@H]3[C@H]4CCC[NH+]4[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cccc1[N+](=O)[O-]
",[C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][NH1+1][Ring1][Branch1][C@][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][=C][C][=C][Ring2][Ring1][=N][N+1][=Branch1][C][=O][O-1],1.57072,0.398715109868,5.26515688440721
191090,"CCOC(=O)[C@H]1[NH+]=c2ccc(F)cc2=C1NC(=O)CN1CCN(c2cccc(C)c2C)CC1
",[C][C][O][C][=Branch1][C][=O][C@H1][NH1+1][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C],-0.86536,0.58343541728,3.63700019572195
247646,"CCn1cc([C@H](C)NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)c(C)n1
",[C][C][N][C][=C][Branch2][Ring2][Ring1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][C][C][C][=Ring1][#Branch2][S][Ring1][=N][C][Branch1][C][C][=N][Ring2][Ring1][Branch2],3.66942,0.725230099677,3.26256530763577
177627,"CC(C)CNC(=O)[C@@H](C)[S@](=O)c1cccc(F)c1
",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S@][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.094,0.894756483895,3.21174293252683
227607,"Fc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccncc2)cc1Cl
",[F][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=S][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][Cl],5.2733,0.58358956285,2.03442148946366
186203,"COCCNC(=O)c1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])c1
",[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C],0.5576,0.7143743995,3.06692374271156
217795,"O[C@@H](Cc1ccncc1)Cc1nc2ccccc2s1
",[O][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],2.8374,0.787088530217,2.58342179466366
24210,"C[C@]12CC[C@@]3(C)OCC(CO)(CO1)N23
",[C][C@][C][C][C@@][Branch1][C][C][O][C][C][Branch1][Ring1][C][O][Branch1][Branch1][C][O][Ring1][N][N][Ring1][=N][Ring1][#Branch2],0.3061,0.674819655631,4.8087419679667
155263,"COCCCNC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N(C)C)cc21
",[C][O][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][Ring2],1.2466,0.702585400312,2.83793209500469
96770,"C[C@@]1(C(=O)[O-])CCCN1C(=O)NC[C@@]1(C)CCCO1
",[C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1],-0.1305,0.797771250407,4.17964375775174
115797,"Cc1cc(C[S@@](=O)CC(=O)Nc2cccc(Cl)c2Cl)on1
",[C][C][C][=C][Branch2][Ring1][Branch2][C][S@@][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][O][N][=Ring2][Ring1][Ring2],3.17722,0.888759499683,3.00932785846028
342,"CCc1nc2n(n1)CCC[C@H]2NC(=O)c1ccc(-n2cc(C)cn2)cc1
",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N],2.59952,0.782326970526,3.0798199449984
248639,"C[C@@H]([NH2+]CCN(C)C1CCCCC1)c1ccc2[nH]c(=O)[nH]c2c1
",[C][C@@H1][Branch1][S][NH2+1][C][C][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2],1.7451,0.765277198712,3.73035193480228
63423,"Cc1nc(C[NH+]2CCC(Oc3ccnc(C(N)=O)c3)CC2)oc1C
",[C][C][N][=C][Branch2][Ring1][N][C][NH1+1][C][C][C][Branch1][P][O][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][Ring1][S][O][C][=Ring2][Ring1][=Branch1][C],0.41164,0.845103294739,3.7872687768407
38273,"Cc1nc2cc(NC(=O)CNC(=O)c3sc4ccccc4c3Cl)ccc2o1
",[C][C][=N][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][=C][C][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring1][#Branch2],4.37282,0.510676352673,2.25812776003982
194805,"COc1ccccc1CN(C(=O)Nc1ccc(SC)cc1)C1CC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][C][C][Ring1][Ring1],4.6136,0.74485558192,2.01237307548323
28080,"O=C(N[C@H]1CC[NH+](CC2CC2)C1)c1ccc(OCC(F)F)nc1
",[O][=C][Branch1][P][N][C@H1][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O],0.5225,0.783447108126,4.36357440968627
10463,"COc1nc(C(=O)N(CCC(F)(F)F)C2CCCC2)cc2ccccc12
",[C][O][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][C][Ring1][Branch1][=C][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1],4.5806,0.743517278893,2.50903496891571
224104,"CCOC(=O)c1nnnn1Cc1cccc(O)c1
",[C][C][O][C][=Branch1][C][=O][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],0.6037,0.811751550354,2.3222715345892
34351,"CCNc1ccc(C(=O)N2CC[NH+]3CCC[C@@H]3C2)cc1
",[C][C][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring1][P],0.6215,0.863423261339,4.16060543720487
144883,"CNC(=O)c1ccc(Cl)cc1NC(=O)CCNC(=O)[C@@H]1C[C@H]1C
",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C],1.8004,0.744570023511,2.72604438868989
249084,"COc1ccccc1NC(=O)[C@@]1(c2ccccc2)CC1(Cl)Cl
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][Branch1][C][Cl][Cl],4.1493,0.819263625382,2.66973235496614
146770,"C[C@](O)(CNC(=O)/C=C/c1ccc2c(c1)OCCO2)c1ccc(F)cc1
",[C][C@][Branch1][C][O][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.634,0.804902908769,2.81598557493603
176917,"O=C1Nc2cc(S(=O)(=O)Nc3cccc4c3CCCC4)ccc2SC[C@H]1CC(=O)N1CCCC1
",[O][=C][N][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][S][C][C@H1][Ring2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],4.0391,0.624039744571,3.18041556051663
183900,"COc1ccccc1COC1CCN(S(=O)(=O)CC#N)CC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][#N][C][C][Ring1][N],1.52958,0.800070640079,2.38324494527609
146586,"O=C(NCCCc1cccc(F)c1)NOCc1ccccc1
",[O][=C][Branch1][S][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.1893,0.600469211387,1.95242263603291
207684,"COCCN1[C@H](C)C[NH+](Cc2ccc([S@](C)=O)cc2)C[C@H]1C
",[C][O][C][C][N][C@H1][Branch1][C][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C@H1][Ring1][P][C],0.5479,0.845431386418,4.70419835148449
21497,"C[C@@H]([NH+](C)Cc1cnc(-c2ccccn2)s1)C1(C)CC1
",[C][C@@H1][Branch2][Ring1][#Branch1][NH1+1][Branch1][C][C][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C][Branch1][C][C][C][C][Ring1][Ring2],2.4084,0.915736790872,4.2815460491791
171857,"CCC(C)(C)c1nnc(NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)s1
",[C][C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][S][Ring2][Ring1][Branch2],4.6592,0.569107530021,2.13855760444805
51084,"O=C(c1cccnc1OCC(F)F)N1CCO[C@@H](c2cccc(F)c2)C1
",[O][=C][Branch1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N],3.0783,0.806298221443,2.93705522150568
107680,"CCN1C[C@@]2(C(=O)[O-])CN(c3ccc(-c4ccccc4)nn3)C[C@H]2C1=O
",[C][C][N][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][C@H1][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1][=O],0.1782,0.800354387657,3.71407243258901
133968,"COC(=O)c1cccc(OC)c1OCc1cc(C)nc2ccccc12
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],3.91742,0.638592174642,1.99915459478986
23053,"Cn1cccc1[C@@H](CNC(=O)C(N)=O)N1CCc2ccccc2C1
",[C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],0.726,0.826788104871,2.93332637264693
72558,"COc1ccc([C@H](C)NC(=O)c2cc(C)n(C3CC3)c2C)c(OC)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1],3.94804,0.835265252926,2.58107512157564
90013,"C[C@@H](CC(=O)N1CCOC[C@H]1C(N)=O)Cc1ccc(Cl)cc1
",[C][C@@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][Branch1][C][N][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.6214,0.901927093345,3.0055870869247
126903,"CC[C@@H]([NH3+])[C@H](SC1COC1)c1ccncc1
",[C][C][C@@H1][Branch1][C][NH3+1][C@H1][Branch1][Branch2][S][C][C][O][C][Ring1][Ring2][C][=C][C][=N][C][=C][Ring1][=Branch1],1.2752,0.851455308239,4.28370405880633
50379,"COc1c2c(cc3c1[C@H](CC(=O)[C@]1(C)CCOC1=O)[N+](C)(C)CC3)OCO2
",[C][O][C][=C][C][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][P][C][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][O][C][Ring1][=Branch1][=O][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][O][C][O][Ring2][Ring1][Branch2],2.0099,0.45710662774,4.25200708375755
102265,"CC[C@](C)([C@H](N)c1ccc(OC(C)C)cc1)[NH+]1CCCC1
",[C][C][C@][Branch1][C][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][NH1+1][C][C][C][C][Ring1][Branch1],2.321,0.845362163609,4.32155395190077
24225,"C[C@@H](CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1ccccc1
",[C][C@@H1][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],4.0201,0.679328007211,2.56089582268261
123529,"Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCc2cn3cc(Cl)ccc3n2)n1
",[C][C][=C][S][C][Branch2][Ring2][#Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=N][Ring2][Ring1][=N],5.16902,0.213589811859,2.76341177029475
155489,"CSc1ccc(C(=O)N2CCC[C@@H](C#N)C2)cc1
",[C][S][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2][C][=C][Ring1][S],2.78428,0.763386130045,2.66251035211489
115473,"[NH3+]C1CC(NC(=O)[C@H]2CSc3ccccc32)C1
",[NH3+1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][S],0.765,0.826560337812,3.72070811429838
200487,"C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)C1
",[C][C@@H1][C][C][C][N][Branch2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][#C],4.9542,0.51315592536,2.4912791945862
113109,"C[C@@H]1CN(c2nc3ccccn3c2CC[NH3+])C[C@H]1C
",[C][C@@H1][C][N][Branch1][P][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][NH3+1][C][C@H1][Ring1][P][C],1.2109,0.91139677685,4.00615273211072
212277,"CN1CCC[C@](O)(C[NH2+]Cc2c[nH]nc2-c2ccc(Cl)cc2)C1=O
",[C][N][C][C][C][C@][Branch1][C][O][Branch2][Ring1][=Branch1][C][NH2+1][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O],0.7768,0.757527601338,4.08156958531662
145931,"O=C(/C=C(/c1ccc(Cl)cc1)C(F)(F)F)N(Cc1ccccc1O)C[C@@H]1CCCO1
",[O][=C][Branch2][Ring1][Branch2][/C][=C][Branch1][N][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][C][O][Ring1][Branch1],5.1991,0.605669158721,3.02445018058063
183479,"COC[C@@H]1CCCC[C@H](Cl)C1
",[C][O][C][C@@H1][C][C][C][C][C@H1][Branch1][C][Cl][C][Ring1][Branch2],2.8205,0.461512650142,3.11695482794381
222957,"COc1ccccc1[C@H]1C[C@@H](C(F)F)n2ncc(C#N)c2N1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][Ring1][=C],3.12648,0.933529865066,3.83603293568197
26875,"CC[NH+]1CC[C@H](N(C)CC(=O)Nc2c(C)nn(C)c2C)[C@H](C)C1
",[C][C][NH1+1][C][C][C@H1][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C@H1][Branch1][C][C][C][Ring2][Ring1][Branch1],0.22044,0.835500496886,4.55085137386962
146566,"COc1cccc([C@H]2CN(Cc3cccc(O)c3)CCO2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@H1][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][O][Ring1][=C][=C][Ring2][Ring1][Ring2],2.9743,0.932972926088,2.46249373579842
175483,"CC(C)[C@@H]1C[C@@](O)(c2cscc2Br)CCO1
",[C][C][Branch1][C][C][C@@H1][C][C@@][Branch1][C][O][Branch1][=Branch2][C][=C][S][C][=C][Ring1][Branch1][Br][C][C][O][Ring1][=N],3.5332,0.884319597053,4.01663280006507
27951,"CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
",[C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][NH1][Ring1][=C],4.4344,0.449086363609,2.53480399436681
111245,"COC[C@H](C)NC(=O)Nc1ccccc1OC
",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],1.8516,0.828069897191,2.16949894899559
244185,"O=C(COc1ccccc1)Nc1ccc(OC[C@@H]2CCCO2)cc1
",[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N],3.2619,0.833966687463,2.18446436895054
137739,"COc1ccc(Br)cc1S(=O)(=O)NCCCn1ccc2ccccc21
",[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.781,0.57120755904,2.13079836510405
150268,"CCc1cnc(CCNC(=O)N2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)s1
",[C][C][C][=C][N][=C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][N][S][Ring2][Ring1][=Branch1],1.7578,0.886443742088,3.21458393279819
83607,"Cc1ccccc1N1C(=N)S/C(=C\c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=N][S][/C][=Branch2][Ring1][N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch2][=O],5.20729,0.475614976331,2.33954971970254
12628,"CC(C)Oc1ccc(C(=O)OCc2nc(C3CC3)cs2)cn1
",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][=N][Ring2][Ring1][C],3.5597,0.743796594641,2.49899655817931
5577,"Cc1noc2nc(C3CCN(C(=O)COC[C@H]4CCCO4)CC3)cc(C(F)(F)F)c12
",[C][C][=N][O][C][=N][C][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][S][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=N][Ring2][Ring1][#Branch2],3.45162,0.712075359441,3.26504570094262
82886,"Cc1ccc(-c2csc(N3CCC[C@H](c4nncn4C(C)C)C3)n2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][C][C][C@H1][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],4.67492,0.64211505321,2.98164332961379
235561,"COc1ccc(NC(=O)N(C)CCc2noc(-c3ccc(F)cc3)n2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][=Branch2],3.5907,0.699323273145,2.12130618161824
246320,"O=C(Nc1cccc(Cl)c1Cl)c1ccccc1N1CCCC1=O
",[O][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O],4.3725,0.856637703947,1.9617080569975
233198,"Cc1ccccc1OCCN(C)C(=O)[C@H]1CCCCN1S(C)(=O)=O
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],1.64632,0.785515411786,2.62213727351078
192917,"Cc1cc(NC(=O)c2sc3ccccc3c2C)ccc1C(N)=O
",[C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][N][=O],3.86934,0.742750337668,1.98910227297383
12724,"CCCN(C)C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",[C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][Ring1][#Branch2],1.1394,0.797706733145,4.51229099291004
13242,"CS[C@@H](C)c1cccc(NC(=O)CSCc2ccncc2)c1
",[C][S][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C],4.3775,0.782361376618,2.70744840612809
175167,"CC(C)=CC[NH+]1CCC2(CC[C@H](CNC(=O)c3cc(C)n(C)n3)O2)CC1
",[C][C][Branch1][C][C][=C][C][NH1+1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][O][Ring1][S][C][C][Ring2][Ring1][Branch1],1.02102,0.780836450092,4.78495723298836
217962,"Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N3CCC(C(N)=O)CC3)c2Cl)cc1
",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][Cl][C][=C][Ring2][Ring1][=N],2.08234,0.705910844223,2.27296133579658
197084,"C[C@H](c1cc2ccccc2o1)N(C)Cc1nnsc1Cl
",[C][C@H1][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Branch1][C][C][C][C][N][=N][S][C][=Ring1][Branch1][Cl],4.1307,0.698806476552,3.10816137643225
33110,"Cn1c(=O)oc2ccc(NC(=O)c3cc(F)ccc3O)cc21
",[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring1][P][Ring2][Ring1][Branch1],2.2285,0.761911956057,2.14534378593833
68627,"COC(=O)c1cnc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)s1
",[C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][C][Ring1][P][S][Ring2][Ring1][=Branch2],3.852,0.692395151738,2.53168376767507
46226,"O=C(CSc1nnc2ccc(-c3cccnc3)nn12)c1cccc([N+](=O)[O-])c1
",[O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],3.0695,0.210144352998,2.4125237839789
170395,"CCc1ccccc1CNC(=O)N[C@H](C)[C@H](CO)SC
",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][O][S][C],2.1606,0.724832479099,3.23321179842985
127247,"CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(CC)CCO2
",[C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][O][Ring1][O],3.04902,0.790750398213,2.29931464525438
231722,"CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2CCC[NH+]21
",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@][Ring1][=Branch1][C@@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C@@H1][Ring1][=C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][Ring2][Ring1][Ring2],1.4022,0.729599748459,5.15750937994806
245635,"CN1CCNC(=O)C12CC[NH+](Cc1cc(F)ccc1-n1cccn1)CC2
",[C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1],-0.0095,0.835139221196,4.2545996373061
54130,"CCC(CC)C1=CC(=O)CC(C)(C)C1
",[C][C][C][Branch1][Ring1][C][C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],3.7381,0.649373331773,3.06403775824931
141669,"N#Cc1cc(F)ccc1NC(=O)c1ccnc(OCC(F)F)c1
",[N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O],2.98858,0.909130776574,2.41117847489691
98175,"O=C(N[C@H]1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ncccc23)C1)c1ccccc1
",[O][=C][Branch2][Ring2][N][N][C@H1][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4252,0.526785616024,2.73905469324056
186900,"N#CCCN(Cc1ccco1)C(=O)c1cc(F)ccc1O
",[N][#C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O],2.68038,0.913390313997,2.28566500243999
229983,"NC(=O)c1ccc(COc2ccc(I)cc2)c(F)c1
",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][S],3.1082,0.829554341294,1.89196911768998
8946,"O=[N+]([O-])c1ccccc1N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][O][Ring1][N][C][C][Ring2][Ring1][Ring1],3.7295,0.425288497532,2.24629643355155
37486,"CCC1CCC(NS(=O)(=O)c2cc(C(=O)OC)n(C)c2)CC1
",[C][C][C][C][C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][Branch1][C][C][C][=Ring1][#Branch2][C][C][Ring2][Ring1][Ring2],2.0588,0.843159700772,2.37814643410983
240361,"COC(=O)[C@@H](c1ccccc1)[NH+]1CCN(C/C=C/c2ccccc2)CC1
",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],1.8146,0.81191698523,3.6391003741482
235319,"Cc1ccc([C@@H]2c3cccn3CCN2C(=S)Nc2ccccc2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][O][C@@H1][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],4.59852,0.654130933168,2.60902532922456
219580,"Cc1cc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)c(C)o1
",[C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][C][O][Ring2][Ring1][N],3.11574,0.59359251615,2.40761357536738
130121,"Cc1cc(NCc2ccc(CN3CCCC3=O)cc2)[nH+]c2ccccc12
",[C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][=NH1+1][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1],3.69682,0.74445138008,2.98383151375516
38248,"CCN[C@H]1CCC[NH+](C(C)C)C1
",[C][C][N][C@H1][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2],0.0516,0.630367813235,5.00877378822247
213527,"Cc1cccc(Cl)c1NC(=O)c1ccc(-n2cncn2)c(F)c1
",[C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N],3.62052,0.777077622232,2.10026545344721
195139,"CC(C)N(C)C(=O)NCc1ccc(C(=O)N(C)C)cc1
",[C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O],1.9382,0.919349460934,1.98599416984717
106428,"CCC[C@@H](C)[C@H]([NH2+]CC)C(C)C
",[C][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][Ring2][NH2+1][C][C][C][Branch1][C][C][C],2.0305,0.634203670447,4.57525138804201
83645,"COc1cccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][#Branch1],4.7905,0.582159562293,2.49029327301304
160249,"CCN(CC)C(=O)OCC[NH2+]C
",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][C][NH2+1][C],-0.342,0.601800302387,3.67690694602322
38669,"CC(C)c1nn(C)c(Cl)c1CN1CCCN(c2ccccc2C#N)CC1
",[C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][C][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][#C],3.78088,0.795612932283,2.51290620179243
43423,"C[C@H]([C@@H](C)S(C)(=O)=O)N(C)C(=O)C/C=C/c1ccc(F)cc1
",[C][C@H1][Branch1][=N][C@@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.509,0.805508254836,3.38342811836358
149310,"COc1cc(NCc2ccc(Cl)s2)cc(OC)c1OC
",[C][O][C][=C][C][Branch1][=N][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C],4.0394,0.841805604102,2.06342953165517
59477,"C=CCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
",[C][=C][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][N][Ring1][#C][C][C][C][C][Ring1][#Branch1],4.233,0.357387916839,2.92365519260725
192372,"O=C(Cl)c1ccc2sccc2c1
",[O][=C][Branch1][C][Cl][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],3.2803,0.629353580857,2.23009178765218
10005,"COc1ccccc1OCCn1c(-c2ccccc2)noc1=O
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O],2.5909,0.697868864386,2.00062725862251
22629,"CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2C(=O)CCCC2=O)cc1
",[C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][=C],2.6833,0.766813925286,2.6506532081949
91069,"C[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)c1c(F)cccc1F
",[C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],2.8761,0.794158656067,3.16796304253115
135590,"O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Cl],3.1936,0.831070508889,1.85676542202425
136657,"COC(C)(C)c1noc([C@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)n1
",[C][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S][=N][Ring2][Ring1][Branch1],3.58774,0.815596257754,3.05881332961379
127533,"Cc1ccc(C)c(C(=O)OCc2nc(-c3cccc(Cl)c3)no2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][=C][Ring2][Ring1][#Branch1],4.36384,0.631020595237,2.02238099403527
7354,"CC(=O)Nc1c(C)cc(NC(=O)c2cc(C)nc3c2c(=O)[nH]n3C)cc1C
",[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch1][C],2.39756,0.660462811578,2.53479487648502
8086,"COc1ccc(CCNC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][O][O][C],2.8119,0.592812290926,2.0969988084975
213421,"CNc1cccc(CN(C)c2ccccc2OC)[nH+]1
",[C][N][C][=C][C][=C][C][Branch1][S][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=NH1+1][Ring1][P],2.1874,0.895878807721,3.32697714865272
73152,"CN(C)C(=O)Nc1cccc(C(=O)N2CCSC3(CCCCC3)C2)c1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring1],3.672,0.850671238604,3.12985549886198
62929,"Cc1noc(C)c1CCCNC(=O)N1CCOC[C@H]1CC(C)C
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][C],2.68054,0.81403274786,3.04819500735473
94961,"Cc1ccc(C)c(NC(=O)OC2CCCCC2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P],4.18464,0.817407167636,1.84830682870685
15294,"COCCc1nc(C)c([C@H](C)[NH2+][C@H]2[C@@H]3CCO[C@@H]3C2(C)C)s1
",[C][O][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][NH2+1][C@H1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][S][Ring2][Ring1][C],2.07832,0.874722080898,4.84554058891557
2704,"COc1ccc(OC)c(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][N][C][C][=Branch1][C][=O][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring1][#C][N][=C][Ring2][Ring1][Branch2],3.0301,0.755291902533,2.3970436266778
232572,"C[C@H](NC(=O)N1CCN(c2ccc(F)cn2)CC1)c1ccccc1Cl
",[C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.4669,0.889468057343,2.5259662247558
201650,"CCOC(=O)[C@H](C)CSC1COC1
",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][S][C][C][O][C][Ring1][Ring2],1.3176,0.63974943041,3.21727029345566
92989,"CC[C@@](C)(NC(=O)c1sc2cc(F)ccc2c1Cl)C(=O)[O-]
",[C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl][C][=Branch1][C][=O][O-1],2.3422,0.937260296498,3.25120328475812
182481,"Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NCc4ccccc4)c(C)nc32)cc1
",[C][C][=C][C][=C][Branch2][Ring2][O][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],4.90318,0.468725775725,2.20969706024575
3356,"CCc1ccc(C2=C[C@@H]3C(=O)N=N[C@H](SCC(=O)c4ccc5c(c4)OCO5)N3N2)cc1
",[C][C][C][=C][C][=C][Branch2][Ring2][O][C][=C][C@@H1][C][=Branch1][C][=O][N][=N][C@H1][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Ring2][Ring1][Ring2][N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],3.3995,0.680194365964,3.88280851782962
179013,"CC(C)c1nc(C[NH+]2CC[C@@H]3[C@@H](CCC(=O)N3CCC[NH3+])C2)co1
",[C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C@@H1][C@@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][NH3+1][C][Ring1][#C][=C][O][Ring2][Ring1][Branch1],-0.1742,0.781218122478,5.33304279198258
193093,"CSc1ccc2c(c1)CCC[C@H]2[NH2+][C@H]1CCCn2nc(C)nc21
",[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C@H1][Ring1][#Branch1][NH2+1][C@H1][C][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][Ring1][#Branch2],2.78432,0.875719217996,4.37779744598407
182533,"CCC[C@H]([NH3+])CCC[C@H]1COc2ccccc21
",[C][C][C][C@H1][Branch1][C][NH3+1][C][C][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.7435,0.802814856063,3.78699742432524
225359,"C[C@@H](CC(=O)[C@H](C#N)c1nc(N)nc(Nc2ccccc2)n1)c1ccccc1
",[C][C@@H1][Branch2][Ring1][P][C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.56748,0.634903380459,3.22847101273604
169166,"COc1ccc([C@@H]2[NH+]=N/C(=N\C(=O)Cc3ccccc3)S2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][NH1+1][=N][/C][=Branch1][#C][=N][\C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C],2.1073,0.893907934953,3.51906969171138
103945,"Cc1ncc(CO/N=C(/N)Cc2cccnc2)s1
",[C][C][=N][C][=C][Branch1][P][C][O][/N][=C][Branch1][C][/N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][P],1.87802,0.510209298262,2.7073509289505
107850,"CCc1nnc(SCC(=O)NNC(=O)COC)n1N
",[C][C][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][N][Ring1][S][N],-1.5598,0.347958238517,2.4177418429328
181466,"c1ccc2c(c1)CC1(CC[NH2+]CC1)C2
",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][Ring1][O],1.1288,0.63641992472,4.17135728298512
109588,"CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
",[C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O],4.6831,0.617341866157,3.53091616986711
2824,"CCC[C@@H]1CN(C(=O)[C@H](c2ccccc2)N(C)CC)CCO1
",[C][C][C][C@@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][C][O][Ring2][Ring1][Ring1],2.7069,0.806203295335,3.01653938729487
23638,"NC(=O)C1CCC(CNC(=O)CCC(=O)c2ccc3c(c2)CCCC3)CC1
",[N][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],2.9362,0.716775698321,2.26951397382604
213340,"CCCN(Cc1ccccc1)C(=O)c1cc2ccccc2oc1=O
",[C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O],3.8454,0.649664031422,1.92672310499336
55438,"Cc1cccc([C@H](CNC(=O)c2ccc(-n3cnc4ccccc43)cc2)N2CCOCC2)c1
",[C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S],4.13722,0.470930289159,2.70424609887101
38958,"CC(C)[C@@H](Sc1nnc(N)s1)C(=O)N[C@@H]1CCCC[C@H]1C
",[C][C][Branch1][C][C][C@@H1][Branch1][N][S][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C],2.9319,0.805062602081,3.55968477553349
71622,"CCc1nnc(C[NH+]2CC[C@H](Nc3ccccc3)C2)o1
",[C][C][C][=N][N][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][O][Ring2][Ring1][C],0.9013,0.862601597033,4.22096556398633
89896,"C/[NH+]=C(/NCC1([NH+](C)C)CCOCC1)N1CC[C@@H]([NH+]2CCCC2)C1
",[C][/NH1+1][=C][Branch2][Ring1][C][/N][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch2][N][C][C][C@@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],-3.9109,0.309345719578,5.94710778126389
227692,"Cn1cc(Br)cc1C(=O)Nc1cccc(N2CCCC2=O)c1
",[C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N],3.1667,0.899179492416,2.17809184353911
95108,"COc1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc2c1OCCO2
",[C][O][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch1][O][C][C][O][Ring1][=Branch1],2.4381,0.861530685128,2.83727298880134
10479,"O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CC(=O)N(CCC2=c3cc(Cl)ccc3=[NH+]C2)C1
",[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=NH1+1][C][Ring1][#Branch2][C][Ring2][Ring1][C],-0.147,0.698942351666,3.70446369759868
177264,"C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OC1CCCCC1)C2=O
",[C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][Ring2][C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][P][=O],2.9991,0.620519201267,3.73616835209246
112269,"CCOCc1ccccc1NC(=O)C(=O)NC[C@@H]1CCC[C@@H](O)C1
",[C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1],1.8289,0.697413643515,2.96592603450684
22527,"CCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)c3ccccc13)[NH2+]CC2
",[C][C][O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][C][C][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][NH2+1][C][C][Ring2][Ring1][#Branch1],3.8547,0.685980114159,3.3817789916504
122386,"Cc1ccc(C)n1-c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1
",[C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1],5.18904,0.595251382384,2.03068104893617
25867,"COc1ccc(CC(=O)N/N=C\c2ccc(N(C)C)cc2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][/N][=C][\C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][O][C],2.4626,0.620281250934,1.98778442298983
170801,"COC(=O)N1CC[C@@H]([NH2+][C@H](C)c2cc(C)sc2C)C1
",[C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][P][NH2+1][C@H1][Branch1][C][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][Ring1][#C],1.83004,0.925920066026,4.25706239680499
103351,"C[C@H]([NH2+]C1CCN([C@H](C)c2ccncc2)CC1)C1CCCCC1
",[C][C@H1][Branch2][Ring1][Branch2][NH2+1][C][C][C][N][Branch1][=N][C@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1],3.1392,0.892813471826,3.91787368019761
76575,"CN(Cc1ccccc1Br)S(=O)(=O)c1ccc(Br)cc1
",[C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.0323,0.723887432331,1.89551299818864
177399,"Cc1ccc(/C=C2\SC(=S)N(CCN3CCOCC3)C2=O)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],2.83684,0.603282666961,2.3302481886054
216456,"CCOc1ccc([C@H](C)NC(=O)Nc2ccc3c(c2)OCCCO3)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1],4.1293,0.812917713513,2.44001871422917
234056,"CCCOc1ccc(C(=O)Nc2ccccc2C(=O)NCC)cc1
",[C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Ring2][Ring1][Ring2],3.4774,0.800463840401,1.6578667406416
67878,"COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)o1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring2][Ring1][Ring2],3.2472,0.621176274802,2.1900647679272
241330,"CC(C)CNc1cnn(-c2ncccn2)c1
",[C][C][Branch1][C][C][C][N][C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O],1.7302,0.853489206966,2.46925750544867
87941,"C[C@H]1CCCC[C@H]1OCC(=O)Nc1ccc2c(c1)CCCC(=O)N2
",[C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2],3.4952,0.867888152847,3.0157746081838
18414,"Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1
",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],3.72972,0.415205335507,2.19198282394698
117688,"CCOC(=O)C1=C(CN2C[C@@H](C)C[C@H](C)C2)NC(=O)N[C@@H]1c1ccc(Cl)cc1
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][S][C][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@@H1][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.489,0.719125914728,3.33299179301026
52487,"Cn1nc2n(c1=O)CC[NH+](Cc1nc(CCc3ccccc3)no1)C2
",[C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][=N][C][Ring2][Ring1][=Branch1],-0.6513,0.695310589147,4.06658908054173
209004,"CS[C@@H]1CCC[C@H](NC(=O)c2cc(C#N)cs2)C1
",[C][S][C@@H1][C][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1][C][Ring1][S],3.02378,0.915566647866,3.53712177868068
3542,"CCC(CC)[C@@H](C(=O)OC)C(=O)C(C)C
",[C][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][C][C],2.4369,0.503458110031,3.11414793061396
44241,"C#CCN(CC1CC1)C(=O)c1cccc(OCC(F)F)n1
",[C][#C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O],2.2109,0.72613516971,2.9068677583632
165755,"COc1ccc(-c2cc(CN(C)S(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)on2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][O][C][C][=C][Branch2][Ring1][S][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][O][N][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],4.8431,0.502920112527,2.41692581510217
178168,"CN[C@@H]1C(=O)Nc2cc(Oc3ccccc3Cl)c(Cl)cc21
",[C][N][C@@H1][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring2][Ring1][Ring1],3.9983,0.865936679173,2.82203143711424
127092,"CCN[C@@]1(C(=O)OCC)CCC[C@H](N2CCO[C@H](C)C2)C1
",[C][C][N][C@@][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][C@H1][Branch1][N][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C],1.5611,0.787879677239,3.71002916253164
220512,"CCN(CC)c1ncnc2sc(C)cc12
",[C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][S][C][Branch1][C][C][=C][C][Ring1][#Branch2][=Ring1][=Branch1],2.84592,0.792001194477,2.53831773418853
18379,"Cc1ncc([C@@H](C)N[C@@H]2CCCN(c3cccnn3)C2)s1
",[C][C][=N][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][N][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][N][S][Ring2][Ring1][Ring2],2.56112,0.938553576711,3.41906598825334
106013,"NC(=O)c1cc2cc(F)ccc2nc1C1CCN(C(=O)CN[C@H]2C=CS(=O)(=O)C2)CC1
",[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C@H1][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][P],1.0791,0.718159277957,3.37077176125916
37337,"CC(=O)NC1(C#N)CCCC1
",[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1],0.95888,0.616863016969,2.57995725937415
223083,"COc1ccc(C[NH+]2CCN(c3cc(Cl)nc(N)n3)CC2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1],0.6259,0.81734490403,3.41902788486195
239509,"COc1ccc(C)cc1[C@@](C)(O)C1(C)CC1
",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][C][Ring1][Ring2],3.01122,0.839133548526,3.04416253527868
221769,"Cc1ccc(C(=O)NCCc2ccc(F)cc2)s1
",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][P],3.16812,0.888838269012,1.76462990562992
45248,"Cc1ccccc1[C@@H](CC(=O)NCCC(=O)N1CCCC1)NC(N)=O
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][Branch1][C][N][=O],1.22322,0.699532568591,2.57771562577732
227242,"CSCC[C@@H](C(=O)Nc1nccs1)N1C(=O)c2ccccc2C1=O
",[C][S][C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],2.4995,0.798986790903,2.80765420070123
244668,"CCc1ccc(-n2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)[nH+]c3cccnc32)cc1
",[C][C][C][=C][C][=C][Branch2][Ring2][N][N][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=NH1+1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C],2.9085,0.438017051167,2.9441453723212
152761,"N#Cc1ccc(OCCNC(=O)NC[C@@H](O)c2ccco2)cc1
",[N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1],1.56288,0.678249492716,2.69032536137571
144801,"[NH3+][C@H]1CC[C@@H]([NH+]2CCC(C[NH+]3CCCC3)CC2)C1
",[NH3+1][C@H1][C][C][C@@H1][Branch2][Ring1][Ring1][NH1+1][C][C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][N][C][Ring1][P],-1.877,0.560276965071,6.81228578448619
21704,"COc1ccc(C=O)cc1OCC(=O)NC1CCC(C)CC1
",[C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1],2.5814,0.818479324444,2.04435586339023
89957,"COc1ccc(Cl)c(NC(=O)NCc2cc[nH+]c(N(C)C)c2)c1
",[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=NH1+1][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1],2.5504,0.880307606682,3.03108376335845
33826,"O=C1C[C@H](Nc2ccc(Br)c([N+](=O)[O-])c2)CCCN1
",[O][=C][C][C@H1][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][C][C][N][Ring2][Ring1][C],2.4379,0.659095608732,2.88578307395041
39228,"c1ccc(N2CCC([NH2+]Cc3ccccc3OC3CCC3)CC2)[nH+]c1
",[C][=C][C][=C][Branch2][Ring1][=C][N][C][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring2][C][C][Ring2][Ring1][Ring1][NH1+1][=C][Ring2][Ring1][=Branch2],2.1644,0.879313813519,3.98531194303735
6691,"Cc1nn(C)cc1-c1cc(C(F)F)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][=N][Ring2][Ring1][=Branch1],5.32952,0.450219283189,2.77906088305969
196853,"Nc1cccc2oc(Nc3cc(Cl)ccc3F)nc12
",[N][C][=C][C][=C][C][O][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=N][C][Ring2][Ring1][C][=Ring1][=C],3.9461,0.672655237291,2.37211304608862
97443,"O=C(NCCO)c1ccccc1O
",[O][=C][Branch1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],0.1143,0.636163410561,1.64510128847037
120284,"CC(=O)N1CCN(C(=O)C(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1
",[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][C][Ring2][Ring1][Branch2],1.11834,0.81425380546,2.22056596183802
50719,"CC[C@H](O)CCNC(=O)Nc1ccc(C(C)=O)c(C)c1
",[C][C][C@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2],2.48012,0.698836430827,2.54546245605438
89135,"O=c1[nH]c([O-])nnc1Nn1cccc1
",[O][=C][NH1][C][Branch1][C][O-1][=N][N][=C][Ring1][#Branch1][N][N][C][=C][C][=C][Ring1][Branch1],-1.0848,0.662714556371,3.83938981646137
653,"COc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)cc2)CC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],1.5664,0.860670564239,3.3898188389693
113219,"Cc1cccc(COc2cccc(C(=O)Nc3ncccc3O)c2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][O][C][O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][=C][Ring1][S][=C][Ring2][Ring1][Branch2],3.92692,0.716650919671,1.90842046694587
63569,"CC[NH+](CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(O)cc1
",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C@H1][Ring1][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],3.012,0.584411929201,3.65783436072865
162613,"N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
",[N][#C][/C][=Branch1][P][=C][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S],3.94588,0.482723408788,2.5344381744745
110977,"CCCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(O)c(OC)c1
",[C][C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][N][=N][N][Ring1][Branch1][C@H1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],2.0195,0.598028775868,3.18611548978239
167790,"C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)c(Cl)c1
",[C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],4.0427,0.647162756686,2.71796019793068
139670,"C[C@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)NCc1ccco1
",[C][C@H1][Branch2][Ring1][=Branch1][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1],3.5151,0.640344155942,2.8209873799261
39137,"CC(=O)N(c1nc(CSc2ncn[nH]2)cs1)c1c(C)cc(C)cc1C
",[C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][=C][S][Ring1][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C],4.16336,0.653315276253,2.79432090650631
148233,"CN[C@@H](c1c[nH+]ccc1N)C1([NH+](C)C)CCCCCC1
",[C][N][C@@H1][Branch1][#Branch2][C][=C][NH1+1][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][C][C][C][C][Ring1][#Branch2],0.5809,0.719262424343,5.17460540477233
117975,"COC(=O)c1ccc(COCC[C@@H]2CCCC[NH2+]2)cc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][O][C][C][C@@H1][C][C][C][C][NH2+1][Ring1][=Branch1][C][=C][Ring1][S],1.4958,0.639639101224,3.51198968859196
213668,"Cc1cc2n(n1)CCC(=O)N2[C@@H](C)C(=O)NCc1ccccn1
",[C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1],1.02812,0.92661803315,3.10062343560917
96842,"O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2cccs2)on1
",[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2],4.3493,0.860846223424,3.70808032895365
240595,"O=C1c2cnc3[nH]nc(-c4ccccc4)c3c2C(=O)N1Cc1ccccc1
",[O][=C][C][=C][N][=C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring1][#C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4211,0.560182579318,2.31939782162381
144584,"COCCN(C(=O)NCCC1CCCC1)[C@@H]1CCS(=O)(=O)C1
",[C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.4118,0.772678983059,2.92868201123267
19376,"CC(=O)c1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)s1
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][Ring2][Ring1][Branch1],4.7742,0.524561244429,2.13115253643149
96220,"O=C(Cc1cc(Cl)c2c(c1)OCCCO2)OCc1cn2cc(Cl)ccc2n1
",[O][=C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2][O][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2],4.0883,0.587391306367,2.62887625769601
198921,"CSc1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4cc(Br)ccc4[nH]3)C2)cc1
",[C][S][C][=C][C][=C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][P][C][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring1][S][C][=C][Ring2][Ring1][O],4.6226,0.49050141061,2.85080315727575
91495,"O=C(c1cnoc1-c1ccccc1)N1CCOC[C@H](O)C1
",[O][=C][Branch1][S][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2],1.1749,0.908767628792,2.80856031051925
101664,"CCn1ccnc(Nc2cc(OC)c(OC)cc2C)c1=O
",[C][C][N][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O],2.33242,0.915962349893,2.19832903157275
131162,"Cc1ccc([C@@H](C)NCc2nc(C3CC3)cs2)cc1C
",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][=C][Ring2][Ring1][C][C],4.48814,0.837671031892,2.75760595422288
185851,"CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccccc2F)sc2c1CCCC2
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][=C][Ring2][Ring1][Ring1][C][C][C][C][Ring1][=Branch1],4.48838,0.437344593285,2.42085311428292
31980,"CC[C@@H](C#N)S(=O)(=O)NCC1C(C)(C)C1(C)C
",[C][C][C@@H1][Branch1][Ring1][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C],1.89018,0.823410739738,3.64479492748519
216251,"CC[C@@H]1CN(C)c2ccccc2CN1C(=O)Nc1ccc(OC)c(OC)c1
",[C][C][C@@H1][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2],3.9663,0.855537005625,2.69910372911366
96651,"CCC[NH+](Cc1ccccc1)Cc1cc(Cl)ccc1N
",[C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N],2.9173,0.78041842972,3.61537271246464
91366,"Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C)o2)o1
",[C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][O][Ring2][Ring1][#Branch1],3.99404,0.732890551322,2.04031787186332
62425,"Cc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1C
",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C],4.10774,0.352734730532,1.95963566287249
149555,"O=C(Cn1ccc2ccc(F)cc21)N1CCN(CCc2ccccn2)CC1
",[O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C],2.5623,0.695446519466,2.23950025589839
164337,"O=C(NC[C@H]1C[C@@H](O)C[NH+]1Cc1ccccc1)Nc1c(F)cccc1F
",[O][=C][Branch2][Ring1][=Branch1][N][C][C@H1][C][C@@H1][Branch1][C][O][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],1.3046,0.655318486133,4.12583022589697
235654,"c1cc2c(s1)C1(CC[NH2+]CC1)OCC2
",[C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][O][C][C][Ring1][N],0.8733,0.685894036727,4.84204519507304
2402,"CC(C)(C)c1ccc(SCC2(CS)CCOCC2)cc1
",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][S][C][C][Branch1][Ring1][C][S][C][C][O][C][C][Ring1][Branch2][C][=C][Ring1][S],4.8028,0.603764257938,2.75470370747935
23,"O=c1n(CCO)c2ccccc2n1CCO
",[O][=C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][O],-0.2124,0.776598468769,2.10863462919449
24755,"CCc1nn(C)cc1CNC(=O)[C@H]1CCCCN1C(=O)c1cccnc1
",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],1.6886,0.892133092711,2.86938120903167
163726,"Cc1ccc(C(C)C)cc1O[C@@H](C)C(=O)N1CCCN(S(C)(=O)=O)CC1
",[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O],2.37962,0.784619347244,2.6612723406028
50301,"C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NC2CCCC2)C1=O
",[C][C@@][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch2][=O],1.6737,0.772655940232,2.8349286925051
208289,"CS[C@@H]1CC[C@H](NC(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)C1
",[C][S][C@@H1][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2],3.0958,0.757824697494,3.52555017998386
80068,"CO[C@H](c1ccccc1)N1C(=O)C(C(=O)OC(C)(C)C)=C[C@@H]1C
",[C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C@@H1][Ring1][=N][C],2.8304,0.628444342942,3.61498756486855
7083,"O=C(Nc1ccc(N2CCCC2)c(Cl)c1)C(=O)N1C[C@@H]2CC=CC[C@H]2C1
",[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2],3.3033,0.627714561801,3.2612349190755
71010,"CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)N1CCC2(C1)OCCO2
",[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1],2.8473,0.835830091267,3.20430179115225
216669,"N#Cc1ccc(C[NH+]2CCCC[C@H]2Cn2cncn2)c(F)c1
",[N][#C][C][=C][C][=C][Branch2][Ring1][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring2],0.92648,0.927106145971,4.45647706564475
212913,"CCCCCC(C)(C)CNC(=O)c1cccc2[nH]ccc12
",[C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],4.5042,0.691375112939,2.23726213412187
99824,"CC1=N[C@H](C(=O)N2CCC(CC(=O)NCCC(C)C)CC2)C(C)=C1C
",[C][C][=N][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][C][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][C],2.9569,0.795237931016,3.31953530257111
204899,"O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1Br)N1CCOCC1
",[O][=C][Branch2][Ring1][O][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1],2.2235,0.665148884568,2.75431681635599
68630,"NC(=O)N1CCC([NH+]2CCC[C@@H](Oc3ccc(Cl)c(Cl)c3)C2)CC1
",[N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][NH1+1][C][C][C][C@@H1][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][C][C][Ring2][Ring1][Branch1],1.9626,0.855893934604,4.25005295758376
141302,"Cc1cccc(C)c1NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O],3.28824,0.759836354245,2.69839502466021
12864,"CCCOc1ccccc1C[C@H]1C(=O)Nc2ccc(C)cc21
",[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][O],4.06222,0.869810167093,2.65142423030392
137028,"CCc1ccc(C(=O)N2CCc3sccc3[C@H]2C)o1
",[C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][O][Ring1][P],3.663,0.815239495223,2.88813919393105
228602,"CCN(C(=O)c1ccc(N2CCCOC2=O)cc1)c1cccc(C)c1
",[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],4.00842,0.816195464611,2.17060118200546
78763,"COCCCCN1CC[C@H]([NH3+])[C@@H](C)[C@@H]1C
",[C][O][C][C][C][C][N][C][C][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][C][C@@H1][Ring1][Branch2][C],0.7538,0.699238407666,4.19505595857884
165456,"Cc1noc(CCNC(=O)N[C@H](CO)c2ccc(Cl)cc2)n1
",[C][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1],1.60672,0.755724959927,2.70983015019048
197510,"C[C@@H]1CCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C[C@@H]1O
",[C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C@@H1][Ring2][Ring1][Ring2][O],1.6261,0.64190332908,2.97671899108611
114744,"COC(=O)CC[NH+]1CCCC1
",[C][O][C][=Branch1][C][=O][C][C][NH1+1][C][C][C][C][Ring1][Branch1],-0.7718,0.571578186114,4.57024003853048
229849,"OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](Cl)[C@@H]1O
",[O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][Cl][C@@H1][Ring1][=Branch2][O],-1.9749,0.389885634078,4.15737579891174
55515,"COc1cc(C)c(C(=O)N(C)c2ccc(Cl)cn2)cc1OC
",[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C],3.33722,0.850833827224,2.16067643410983
248159,"Cc1ccc(N2C[C@H](C(=O)N3CCC(Oc4nc5c(Cl)cccc5s4)CC3)CC2=O)cc1C
",[C][C][=C][C][=C][Branch2][Ring2][=N][N][C][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][O][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][P][C][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C][C],4.98944,0.502197722306,3.01698634217673
2688,"CC(C)(CNC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1)[NH+]1CCCCC1
",[C][C][Branch1][C][C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][C][=C][Ring1][P][NH1+1][C][C][C][C][C][Ring1][=Branch1],4.0262,0.593135066227,4.25551203088462
91634,"CSCc1ccc(C(=O)NNC(=O)CSc2ccc(C)cc2)cc1
",[C][S][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],3.41132,0.599830974885,1.99065497593572
206599,"[NH3+]C[C@H](c1c[nH]c2ccccc12)C(F)(F)F
",[NH3+1][C][C@H1][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],2.0557,0.794894313307,3.48785084696699
204155,"C[C@@H]([NH2+]Cc1cccnc1OCC(F)F)c1occc1Br
",[C][C@@H1][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][O][C][=C][C][=Ring1][Branch1][Br],2.9056,0.81734243972,4.10883430543236
161062,"Cn1cnc(CNC(=O)c2ccccc2NC(=O)OC(C)(C)C)n1
",[C][N][C][=N][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1],2.0921,0.897429608566,2.36945797881519
147366,"O=C1C[C@@H]([C@H]2CCCO2)C(=O)N1Cc1ccccc1
",[O][=C][C][C@@H1][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.7407,0.782647850821,2.86242075075874
210106,"COc1ccccc1[C@H](NC(=O)c1cc(C)ccc1F)c1ccccn1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=N][Ring1][=Branch1],4.05712,0.727351099471,2.50696561651607
208859,"CSc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(C)s3)c(N3CCCC3)nc2c1
",[C][S][C][=C][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],5.74822,0.394637768495,3.1689460393944
50311,"CC[C@@H](NC(=O)[C@H](c1ccccc1)N(C)CC)C(=O)N1CCOCC1
",[C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],1.433,0.818876323431,2.91199517128299
91500,"O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CN1CCCC1
",[O][=C][S][/C][=Branch1][P][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C][N][C][C][C][C][Ring1][Branch1],2.5049,0.791872836634,2.3445285215387
105043,"[NH3+][C@@H]1CC[C@@H](Nc2cc(C(F)(F)F)ccc2F)C1
",[NH3+1][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][C][Ring1][P],2.4194,0.790297661604,3.65029854477173
120752,"C[C@H]1CCC[NH+](Cc2ccc(CNC(=O)Cc3ccon3)cc2)C1
",[C][C@H1][C][C][C][NH1+1][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][Ring1][S][C][Ring2][Ring1][#Branch1],1.3483,0.85062885249,4.15312179404142
224535,"COc1ccccc1[C@@H](NC(=O)c1ccc2c(c1)CCC2)c1ccccn1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],4.0983,0.719045296199,2.56578171045942
218283,"CC/[NH+]=C(/NCc1cc(CC)no1)N1CCc2ccccc21
",[C][C][/NH1+1][=C][Branch1][=C][/N][C][C][=C][C][Branch1][Ring1][C][C][=N][O][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],0.8458,0.659182330838,3.23233297257137
79471,"N#Cc1c(Cl)nsc1NCc1ccc(C[NH+]2CCCCC2)cc1
",[N][#C][C][C][Branch1][C][Cl][=N][S][C][=Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N],2.84908,0.867734886205,3.77307547905879
27345,"Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCC3
",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][Ring1][Branch2],4.26772,0.589841980711,2.35500480196896
45780,"C[C@@H](O)[C@@H](NC(=O)CSc1ccncc1)C(=O)[O-]
",[C][C@@H1][Branch1][C][O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],-1.2108,0.662476326256,3.39219210835101
44407,"CC[C@@H]1CN(CCSc2ccccc2)[C@H](C2CC2)C[NH2+]1
",[C][C][C@@H1][C][N][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][NH2+1][Ring2][Ring1][C],2.2149,0.813146871993,4.0891497342871
198727,"COC(=O)C1CCN(c2ncnc(NCc3ccc(OC)cc3)c2N)CC1
",[C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][=N][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][S][N][C][C][Ring2][Ring1][#Branch1],2.0689,0.747416605884,2.22045902877109
139646,"NS(=O)(=O)CCNC(=O)c1cc2c(s1)CCCC2
",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1],0.6452,0.867449528637,2.35286127214576
98059,"CCOCc1ccccc1Cn1c(=O)[nH]c2ccccc2c1=O
",[C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],2.2746,0.787631221591,2.0359712415053
48764,"O=C(COc1ccccc1Cl)NCCCN1CCOCC1
",[O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],1.5573,0.783482190528,1.83686606683822
110629,"CC(=O)O[C@H]1C[C@@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@@H](OC(C)=O)[C@H]2[C@@]2(C)CCC(=O)C[C@H]12
",[C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][P][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][C@H1][Ring2][Ring1][O][Ring1][Branch2],3.8866,0.608603099869,4.61736414316284
150725,"COc1ccc(C(=O)CCC(=O)N(C)[C@H]2CCc3ccccc32)cc1F
",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1][F],3.9431,0.712447609394,2.63330305564119
24352,"Cc1ccoc1[C@H]([NH3+])[C@@H](C)c1ccncc1
",[C][C][C][=C][O][C][=Ring1][Branch1][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.06972,0.859008683786,3.92356867419094
241627,"CN(C)C(=O)COc1ccc(NC(=O)c2cn3cccnc3n2)cc1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C],1.4486,0.767541768924,2.28489630659918
9562,"Cc1cscc1[C@H]([NH3+])c1cc(F)cc(F)c1
",[C][C][=C][S][C][=C][Ring1][Branch1][C@H1][Branch1][C][NH3+1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],2.66602,0.83231124132,3.75282532249147
26424,"C[C@@]1([C@H](O)c2ccccc2F)CCCO1
",[C][C@@][Branch1][=C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][O][Ring1][=C],2.4282,0.811854444987,3.47588672423993
153724,"C[C@H](NC(=O)C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1
",[C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],2.5519,0.821478815656,2.58465184383929
99037,"CN(C(=O)Nc1cccc(-c2nnc3n2CCC3)c1)C1CCCCC1
",[C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1],3.6877,0.902025519054,2.36092520877938
13841,"COc1ccc2cc(Br)ccc2c1CC(=O)Nc1nc(C)cs1
",[C][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1],4.55702,0.678480872644,2.18772841202709
47229,"CNc1ncc(C(=O)NCCC(=O)NC2CC2)cc1Cl
",[C][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][P][Cl],1.1752,0.745022504265,2.13720390727955
154521,"CC[C@H](O)[C@H]1CCCS(=O)(=O)C1
",[C][C][C@H1][Branch1][C][O][C@H1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2],0.5821,0.709320344278,3.51125849101968
139596,"COc1ccc(OCCC(CO)CO)cc1
",[C][O][C][=C][C][=C][Branch1][O][O][C][C][C][Branch1][Ring1][C][O][C][O][C][=C][Ring1][=C],1.0649,0.73954309644,1.93063155227141
156578,"CCNC(=O)C1(c2ccc(NS(=O)(=O)CC)cc2)CCC1
",[C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][Ring1][N][C][C][C][Ring1][S],2.006,0.847950695199,2.28593430869128
48989,"CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccco2)CC1
",[C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][#C][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C],3.39774,0.76958252321,2.63936842508781
229798,"CC[C@@H](CNCc1csc(Br)c1)[NH+]1CCCC1
",[C][C][C@@H1][Branch1][=C][C][N][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1],2.0575,0.824433006274,4.63943244710842
182751,"O=C(Nc1cccc2ccccc12)N1CCCN2CCC[NH+]=C21
",[O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][N][C][C][C][NH1+1][=C][Ring1][=Branch1][Ring1][#Branch2],1.2197,0.842089792526,3.01079927523628
206566,"C/[NH+]=C(/NCc1sc(C)nc1C)N[C@H]1CC[NH+](C2CCCC2)C1
",[C][/NH1+1][=C][Branch1][=C][/N][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][N][C@H1][C][C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],-0.89466,0.446305985433,5.30256640538288
173976,"O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1
",[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N],4.2616,0.568140808649,2.41207467953603
200871,"COc1ccccc1NC(=S)N/C(=N\c1nc(C)cc(C)n1)N1CCc2ccccc2C1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][/C][=Branch1][S][=N][\C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],4.13444,0.342265187399,2.67943097316517
122035,"CN1CCc2ccc(NC(=O)N3CCC[C@H]3CN3CCOCC3)cc2C1=O
",[C][N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O],1.6432,0.88357810782,2.86210477240235
202817,"O=C1[C@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
",[O][=C][C@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C@@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],4.6885,0.366301100779,3.84433501671955
155046,"CC(C)COC[C@H](C)NC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1
",[C][C][Branch1][C][C][C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],2.5925,0.7740593541,3.25376431896306
37367,"CN[C@@H](c1cncnc1)C(C)(C)[NH+]1CCCC1
",[C][N][C@@H1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][NH1+1][C][C][C][C][Ring1][Branch1],0.1944,0.802639249419,4.65695619122145
170919,"CC[C@H](CCO)CNc1ncnc(Cl)c1C
",[C][C][C@H1][Branch1][Ring2][C][C][O][C][N][C][=N][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C],2.25892,0.754528839443,3.05898196584811
76323,"COC1CCN(c2cc[nH+]c(C(=O)[O-])c2)CC1
",[C][O][C][C][C][N][Branch1][S][C][=C][C][=NH1+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][Ring1][#C],-0.5206,0.736217747487,3.83975215876363
162168,"CCOC(=O)c1nnc2c(-c3ccc(Br)cc3)c(COC)nn2c1N
",[C][C][O][C][=Branch1][C][=O][C][N][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][Ring2][C][O][C][=N][N][Ring1][#C][C][=Ring2][Ring1][Ring1][N],2.4591,0.648961830006,2.60117497244038
33227,"O=C(Nc1nc2ccccc2[nH]1)C1CCN(C(=O)C2CC2)CC1
",[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O],2.15,0.914476542814,2.07906844430251
200419,"Cc1ccccc1NC(=O)NC[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],4.15402,0.608292074039,2.47106744355021
60442,"Cc1nc(-c2cccs2)c(CCC(=O)Nc2ccc(C#N)cc2)s1
",[C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][Ring2][Ring1][#Branch1],4.623,0.69527310919,2.31783280399002
227025,"Cc1cc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)c2ccccc2n1
",[C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][=C],1.00302,0.548160132488,3.12755601129471
95104,"O=C(Cc1ccon1)N1CCCN(Cc2ccccc2)c2ccccc21
",[O][=C][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],3.6606,0.703307151694,2.34225426468844
53136,"CC(C)(C)S(=O)(=O)CC(=O)NCc1ccc(-c2ccccc2C#N)cc1
",[C][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][=C],3.05478,0.866041958322,2.25672548079627
35102,"COc1c(F)cc(F)c(C(=O)[O-])c1F
",[C][O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][F],0.476,0.719343770529,2.96458827799983
141980,"Cc1nccn1C(=O)c1nn(C)c2c1COc1ccccc1-2
",[C][C][=N][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.17292,0.692062731612,2.74949039015379
8994,"O=C(N[C@H]1CCCC[NH2+]C1)c1n[nH]c(C2CC2)n1
",[O][=C][Branch1][O][N][C@H1][C][C][C][C][NH2+1][C][Ring1][#Branch1][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2],-0.4722,0.703686498523,4.24706346732547
212195,"CCCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(N(C)C)cc2)C1
",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1],1.8206,0.803555171502,2.58022788569132
105947,"Cc1ccc(Cl)cc1N1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1
",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][C],3.38202,0.754557800867,2.0823070279252
245610,"C[C@@H]1CCCCN1C(=O)CN1CCN([C@@H](C(=O)N2CCCCC2)c2ccccc2)CC1
",[C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Branch2][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],2.7588,0.72246660983,2.96361774859885
206418,"C[C@@H]1CN(C(=O)c2ccc(=O)[nH]c2)C[C@H](c2ccccc2)O1
",[C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1],1.9771,0.926774378813,2.95792641317222
108044,"Cn1cc(C(=O)N2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)c2ccccc21
",[C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],0.094,0.842144056993,3.33480728577729
82825,"CC(C)COC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)cc1
",[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][=C][C@H1][Ring1][=Branch2][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],1.6261,0.622571142176,4.34911161738691
246837,"Fc1cnccc1-c1nc([C@@H]2CCOC2)no1
",[F][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2],1.7746,0.799237938059,3.05289334506761
113606,"CCCCc1noc(C[C@@H](C)O)n1
",[C][C][C][C][C][=N][O][C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][=N][Ring1][=Branch2],1.3355,0.757973522182,2.8410274363128
149837,"COCCS[C@@H]1C[C@H](C)CC[C@H]1C#N
",[C][O][C][C][S][C@@H1][C][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][#N],2.69438,0.670202705461,3.84408436066695
5151,"COc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1cccc(Cl)c1C
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C],3.75202,0.612595543846,2.55992619874928
210236,"C[C@@H]1C[C@@H]1COC(=O)[C@@H](C)N1CCc2ccccc2C1
",[C][C@@H1][C][C@@H1][Ring1][Ring1][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],2.6324,0.787274860622,3.19239940975763
113570,"N#Cc1cnc(S[C@@H](C(=O)Nc2ccccc2)c2ccccc2)nc1N
",[N][#C][C][=C][N][=C][Branch2][Ring1][#Branch2][S][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch1][N],3.40258,0.522294853659,2.65042671422917
173894,"CCN(Cc1cccc(C)n1)C(=O)[C@H]([NH3+])CC(N)=O
",[C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][C][Branch1][C][N][=O],-0.77558,0.737162262376,3.43512305516786
214504,"C[C@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1C(=O)NC(C)(C)C
",[C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],3.9151,0.759419874416,2.73574125458088
96364,"Cc1cccc(NC(=O)C(=O)NCC2CC[NH+](Cc3cccs3)CC2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][=Branch2],1.60632,0.704601742095,3.27705472023289
112116,"COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1
",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1],1.8156,0.582314619268,3.81688459353508
68919,"CC(=O)Oc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
",[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],4.4075,0.393558942605,1.89589130534642
90399,"CC(=O)N[C@H](/C([O-])=N/S(=O)(=O)c1ccc(C)cc1)C1CCCC1
",[C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch2][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1],1.13742,0.651338885682,3.16676592081627
210222,"COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1
",[C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][C][=Branch1][C][=O][N][C@@H1][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.0823,0.665319825628,2.79491062903803
165362,"Cc1nc(C)n([C@H]2CCCN(C(=O)[C@@H]3CCS(=O)(=O)C3)C2)n1
",[C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][=N][C@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][#C][N][=Ring2][Ring1][Branch1],0.49314,0.805589108024,3.48465493055648
194715,"CC(=O)Nc1ccc(Cl)c(NS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][=N],3.8954,0.499323138004,2.10706629623424
215417,"COC[C@H](O)CNc1nc2ccc(N)cc2o1
",[C][O][C][C@H1][Branch1][C][O][C][N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],0.8292,0.677397465824,2.97364176814453
7360,"C[NH+](C)[C@@H]1CC[C@H](NC(=O)CCC(=O)c2ccc3c(c2)CCC3)C1
",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1],1.32,0.782245647389,3.79217083088693
47167,"C[C@H](NC(=O)c1ccco1)c1nc2ccccc2n1[C@H](C)c1ccccc1
",[C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.7296,0.53550547504,2.85954178198241
209637,"CCONC(=O)c1cnc2sc(C)cn2c1=O
",[C][C][O][N][C][=Branch1][C][=O][C][=C][N][=C][S][C][Branch1][C][C][=C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O],0.74572,0.832875546809,2.79003613994203
73300,"CCN(CCC#N)C(=O)Nc1ccc(OCc2ccccn2)c(F)c1
",[C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C],3.56718,0.813991962229,2.25538254711922
66172,"C[C@H]1OCC[C@@H]1C(=O)N1C[C@H](CC[NH3+])c2ccccc21
",[C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring2][C][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],1.1738,0.911334271361,4.18914784816133
199507,"CCO[C@@H](C)c1noc(CS[C@@H](C)c2ccc3ccccc3c2)n1
",[C][C][O][C@@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][S][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1],5.3147,0.561739688167,3.27621474196306
1350,"CC1=[N+](c2ccc(C)cc2)C(SCC(=O)Nc2cccc(C(F)(F)F)c2)=NC(C)(C)C1
",[C][C][=N+1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][=C],6.02892,0.575963689496,3.03121791174719
166551,"CCCSCc1cc(F)cc(Br)c1
",[C][C][C][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2],4.2314,0.702958090806,2.24291667308575
49946,"Cc1cccc(S(=O)(=O)[C@H](C)C(=O)Nc2cc(F)ccc2F)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][=Branch1],3.07412,0.91984063032,2.49626393570461
169794,"O=C(NCCNC(=O)C1CC1)N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1
",[O][=C][Branch1][=C][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.9954,0.689244510677,3.04296969966521
84897,"Cc1ccc(CC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cn1
",[C][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][=N][Ring2][Ring1][Branch2],3.21502,0.787616113968,2.37288411288897
93337,"CCOC(=O)NNC(=O)c1ccc(C[NH+](C)C)cc1
",[C][C][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][#Branch2],-0.278,0.679198130653,2.94107320387954
20336,"O=C(N/N=C/c1cccc(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1
",[O][=C][Branch1][#C][N][/N][=C][/C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][S][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring1][P],4.6622,0.474952110685,2.05099071337643
123641,"CN(C)c1nc(Cl)nc(NCCC(=O)NC2CC2)n1
",[C][N][Branch1][C][C][C][=N][C][Branch1][C][Cl][=N][C][Branch1][=C][N][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][Ring1][S],0.6716,0.813168120712,2.39979776009256
53740,"O=C(NCc1ccncc1)[C@H]1CCCC[NH2+]1
",[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][C][C][C][C][NH2+1][Ring1][=Branch1],-0.1863,0.765929034791,3.77023779831352
17290,"COc1ccc([C@@H](C(=O)[O-])[C@H](C(=O)[O-])c2ccccc2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],0.0624,0.772871626799,3.35122567456657
124642,"CCCN(CC#N)Cc1cn(C)nc1-c1ccc2c(c1)OCCCO2
",[C][C][C][N][Branch1][Ring2][C][C][#N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],2.98398,0.749017069666,2.67825123617664
245220,"O[C@@H]1C=C([C@H]2CCc3cccnc32)CCC1
",[O][C@@H1][C][=C][Branch1][=C][C@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][Ring1][#C],2.5826,0.728543308914,3.66766988532024
58439,"O=[N+]([O-])c1cc2c(c(CSc3nc(-c4ccccc4)n[nH]3)c1)OCOC2
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][N][C][Branch2][Ring1][Ring2][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=C][Ring2][Ring1][Ring1][O][C][O][C][Ring2][Ring1][Branch1],3.5387,0.406296596403,2.72820418581994
85585,"CC(C)Cc1noc(CN2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)n1
",[C][C][Branch1][C][C][C][C][=N][O][C][Branch2][Ring1][=N][C][N][C][C@@H1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=C][C][=N][Ring2][Ring1][Branch1],3.0978,0.818650523054,3.36124461527184
47284,"C[C@H]1CCC[C@@]([C@H](O)CCCS(C)(=O)=O)([NH+](C)C)C1
",[C][C@H1][C][C][C][C@@][Branch1][S][C@H1][Branch1][C][O][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][C],0.2655,0.756105205462,4.71314400844016
136621,"Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CCS(=O)(=O)C3)cn2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][#C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1],2.55552,0.917576192885,2.61497886133472
161801,"Cc1cc(N2CCOCC2)ccc1NC(=O)C(=O)N[C@H]1CCC[C@H](C)[C@@H]1C
",[C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C],2.71102,0.795778674009,3.16859546400063
93575,"Cc1ccc2nc(CC(=O)c3ccoc3C)[nH]c(=O)c2c1
",[C][C][=C][C][=C][N][=C][Branch1][=C][C][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][NH1][C][=Branch1][C][=O][C][Ring1][S][=C][Ring2][Ring1][Ring2],2.55834,0.747408769027,2.4490425774074
89874,"C/[NH+]=C(/NCc1sc(C)nc1C)N[C@H](C)c1ccccc1
",[C][/NH1+1][=C][Branch1][=C][/N][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.26674,0.595638215625,3.48045594819638
40559,"C[C@H]1CC[C@@H](C)C[NH+]1CC(=O)N1CCO[C@H]2CCCC[C@@H]21
",[C][C@H1][C][C][C@@H1][Branch1][C][C][C][NH1+1][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2],0.8597,0.832528507964,4.86721073634798
144936,"C[C@@H](Cc1nnc(NC(=O)Cc2ccc(F)cc2)s1)c1ccccc1
",[C][C@@H1][Branch2][Ring1][=N][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2046,0.692183074725,2.48002161478831
185016,"Cn1ncnc1CCNC(=O)Nc1ccc(F)cc1-c1ccc(F)cc1
",[C][N][N][=C][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.1245,0.727242935277,2.25130911524329
21552,"CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(Br)s1
",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][N][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C@@H1][Ring1][=N][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],3.0878,0.650394756147,3.47681250107593
244487,"CCN(CCO)C(=O)C[C@@H]1C(=O)NCCN1Cc1c(F)cccc1Cl
",[C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],1.0104,0.760525645494,2.95516969171138
147748,"CC(C)c1cc(C(=O)N2CCSCC2)on1
",[C][C][Branch1][C][C][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][O][N][=Ring1][=N],1.987,0.796946398834,2.59054847534833
58806,"N#Cc1ccc(NC(=O)CCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
",[N][#C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][O],3.15498,0.805291313269,2.0040317426519
232477,"COC(C)(C)CNC(=O)NC[C@H](O)c1ccc2ccccc2c1
",[C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.5974,0.764904739182,2.71697337273935
193867,"CCN[C@@H](Cc1ccc(O)cc1)[C@@](C)(CC)[NH+]1CCCC1
",[C][C][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][Ring1][C][C][NH1+1][C][C][C][C][Ring1][Branch1],1.7602,0.721197867933,4.37247643987452
6497,"CCCC1=C(C(=O)OCC)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1C
",[C][C][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C],2.9082,0.480081668826,2.87816675053491
90162,"C[C@@H]([NH3+])CCNC(=O)c1ccncc1Cl
",[C][C@@H1][Branch1][C][NH3+1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl],0.4853,0.803514323515,3.26198290642121
242192,"CCCS(=O)(=O)N1CCC[C@H](C(=O)N2CCC([NH+](C)C)CC2)C1
",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][Ring1][=Branch2][C][Ring1][P],-0.4263,0.762866165901,3.71977690982726
111317,"CC1(C)C(=O)N([C@H]2COC[C@@H]2C(=O)[O-])S1(=O)=O
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C@H1][C][O][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1][S][Ring1][=C][=Branch1][C][=O][=O],-2.2981,0.587423568526,4.70530125620764
176099,"O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1ccc2c(c1)OC1(CCCC1)O2
",[O][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring1][#Branch2],4.8184,0.709973734891,2.86216111461253
97776,"CC(=O)C[C@@H]1CCC[NH+]1Cc1cccnc1
",[C][C][=Branch1][C][=O][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1],0.608,0.819827598261,4.59499362402372
10036,"O=C([O-])c1cc(-c2ccc(F)c(C(F)(F)F)c2)cnc1O
",[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=C][N][=C][Ring1][P][O],1.9756,0.865275182657,2.86321477427832
167885,"CC(C)C[NH2+]Cc1ccc(Br)cc1-n1ccnc1C#N
",[C][C][Branch1][C][C][C][NH2+1][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1][C][#N],2.22588,0.913904140839,3.80768639978704
90988,"N[C@@H](c1ccc([S-])cc1O)C(F)(F)F
",[N][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][S-1][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][Branch1][C][F][F],1.8601,0.717418143927,4.0283836566115
107577,"CS(=O)(=O)CCN1CCN(c2[nH]c3ccccc3[nH+]2)CC1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][N][Branch1][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=Ring1][=Branch2][C][C][Ring1][#C],0.1486,0.89519296931,3.3258528512014
239264,"COc1cc2c3nc4n(c(=O)c3n(CC(=O)NC(C)C)c2cc1OC)CCS4
",[C][O][C][=C][C][C][N][=C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=Ring1][#Branch1][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][C][C][S][Ring2][Ring1][Branch1],1.9987,0.660461113664,2.76220576951473
77853,"NC(=O)c1n[nH]c2ccc(NC(=O)C3CCN(c4cnccn4)CC3)cc12
",[N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1],1.3069,0.646153925126,2.43803010384985
219352,"C[C@@H](NC(=O)CS(=O)(=O)c1nncn1C)c1ccc(Br)cc1
",[C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],1.2287,0.84303309048,2.94816950502919
80947,"[NH3+]C1(C(=O)N2[C@H]3CCCC[C@H]3CC[C@@H]2C(=O)[O-])CC1
",[NH3+1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][C],-0.9394,0.733883756431,4.53628644630998
45719,"COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Ring1][O][C],3.6062,0.820425869746,1.69329503924602
24534,"Cc1ccc(NC(=O)[C@H]2CCC[NH+](Cc3cccc4cn[nH]c34)C2)nc1
",[C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Branch1][#C][C][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][S][N][=C][Ring2][Ring1][=Branch2],1.69992,0.675713671164,4.15484657089736
79931,"CCn1cc(C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)c2cc(OC)ccc21
",[C][C][N][C][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring2][Ring1][N],2.7811,0.630164777565,3.1151737674862
183918,"O=C(NCC1(c2ccc(Cl)cc2)CC1)NOCc1ccccc1
",[O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.8026,0.767311600716,2.21594816458223
220326,"Cc1cccc(O[C@H](C)C(=O)N/N=C/c2ccco2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1],2.50562,0.670734999235,2.57154032380068
90536,"COc1ccc2cc(C(=O)N[C@H]3C[C@H]3C)c(C)nc2c1
",[C][O][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C@H1][Ring1][Ring1][C][C][Branch1][C][C][=N][C][Ring1][=C][=C][Ring2][Ring1][C],2.69002,0.928586040711,2.76734914108719
143166,"O=C(NNc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
",[O][=C][Branch1][O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C],2.2921,0.798532472605,2.61703152708329
61730,"O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1C(=O)CC12CC3CC(CC(C3)C1)C2
",[O][=C][Branch1][C][O-1][C@H1][C][C][NH1][C][=NH1+1][C][=Ring1][Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],0.4385,0.881425069554,5.60370123617664
18982,"CSc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)cc1NC(C)=O
",[C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2][N][C][Branch1][C][C][=O],2.8458,0.494828554101,2.15221987407905
11064,"Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2cccnc2)o1
",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O],3.30992,0.702716742944,2.10893046285289
147987,"CC(=O)c1ccccc1-c1ccc(C(=O)NC[C@H]2CC[NH+](CC(C)C)C2)cn1
",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1],2.2418,0.72613076986,3.94290260231735
106150,"CCCNC(=O)CN(C)C(=O)CN1CC[C@H]([NH3+])[C@H](C)C1
",[C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][C][C][Ring1][Branch2],-1.0767,0.685468015418,3.6382221480802
114461,"CN(C(=O)CN1CC[NH2+]CC1)C1CCC(C)(C)CC1
",[C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2],0.2926,0.817950550207,3.66043907414861
41838,"COc1ccc(Br)c(C=O)c1NC(C)=O
",[C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][Ring1][C][=O][=C][Ring1][=Branch2][N][C][Branch1][C][C][=O],2.2286,0.860449136075,2.44120773418853
58943,"CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.7334,0.364510037063,2.16513908821778
83725,"Cc1cc(I)ccc1NC(=O)CCC(=O)N/N=C/c1ccc(N(C)C)cc1
",[C][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],3.53462,0.35498683796,2.22699242337648
132507,"COc1ccc(NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][O][C],4.7815,0.603464825438,1.91623565214771
137895,"Cc1nn(C)c2nc(C3CC3)cc(C(=O)N(c3ccccc3)C(C)C)c12
",[C][C][=N][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],4.20932,0.681396738801,2.4333410279252
96489,"O=C(CCSc1nc2ccccc2[nH]1)N1CCOCC1
",[O][=C][Branch1][P][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1],1.9039,0.879532411946,2.14419845510461
154599,"CCC(=O)Nc1ccc(C)c(NC(=O)NCC2(N3CCOCC3)CCCCC2)c1
",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][=C][Ring2][Ring1][Branch2],3.50012,0.664805443174,2.45002469909305
4047,"O=C(Cc1cc2ccccc2[nH]1)N/N=C/c1c[nH]c2ccccc12
",[O][=C][Branch1][#C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][/N][=C][/C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.342,0.384734050518,2.36374027961299
202889,"C[C@@]1(C2CCN(C(=O)/C=C/c3cc(F)cc(F)c3)CC2)NC(=O)N(Cc2ccncc2)C1=O
",[C][C@@][Branch2][Ring1][P][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#C][=O],3.1223,0.548757935479,3.14425131234726
142500,"C[C@H](c1ccc(NCc2cn(C)nc2C(C)(C)C)cc1)N1CCOCC1
",[C][C@H1][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][N][C][C][O][C][C][Ring1][=Branch1],3.7229,0.861346270229,2.9486824023219
100184,"CO[C@]1(C)C[C@@H](N(C)C(=O)NCC(=O)N(C)C)C1(C)C
",[C][O][C@][Branch1][C][C][C][C@@H1][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][S][Branch1][C][C][C],0.9196,0.847753805435,3.83889454627025
57663,"Cc1cc(-n2cnnc2)cc(C)c1NC(=O)c1ccccc1
",[C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][C][Branch1][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.13644,0.795630840152,2.13002885169225
164686,"Clc1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1
",[Cl][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C][C][=C][Ring2][Ring1][=Branch1],3.4802,0.554806298929,2.26897122093763
225958,"Oc1c(F)ccc2cc[nH]c12
",[O][C][=C][Branch1][C][F][C][=C][C][C][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1],2.0126,0.59616332426,2.53280083257514
153935,"CCn1ccnc(N(C)CC(=O)NC2CC2)c1=O
",[C][C][N][C][=C][N][=C][Branch1][S][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][#C][=O],-0.022,0.820393632577,2.45636330668265
117419,"O=S1(=O)CCC([NH2+][C@H]2CCC[C@H]2[C@@H]2CCC[NH2+]2)CC1
",[O][=S][=Branch1][C][=O][C][C][C][Branch1][S][NH2+1][C@H1][C][C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C][NH2+1][Ring1][Branch1][C][C][Ring2][Ring1][C],-0.9785,0.736084597171,5.73016389655205
168333,"CC(C)([C@@H](O)[C@@H]1CCOC2(CCC2)C1)N1CCOCC1
",[C][C][Branch1][C][C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C@@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1],1.8074,0.863527188838,4.31562686735121
134358,"O=C(CSc1cccc2cccnc12)Nc1ccc(Br)cc1
",[O][=C][Branch1][P][C][S][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.7281,0.64296596399,1.89660316487906
213289,"Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c(C)c1Cl
",[C][C][=N][N][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2][Cl],3.64264,0.632250681632,3.13091365414571
200493,"CC[NH+]1CCCC[C@@H]1CNC(=O)C[C@@H](C)NC(=O)C1CCCC1
",[C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1],0.6449,0.655353947142,4.31190733493089
70887,"Cc1c(CC(=O)N(C)C2CCCCC2)c2c(n1C[C@H]1CCCO1)CCCC2=O
",[C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Branch1][N][N][Ring1][S][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][C][C][Ring1][=N][=O],3.82812,0.748759295409,3.18782734635125
142591,"C#CCNCC(=O)N1CCN(CC(F)(F)F)CC1
",[C][#C][C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O],-0.0843,0.586201082888,2.58529360495581
194363,"CC(C)[NH+](C)CCNC(=O)C[C@H](O)c1ccccc1
",[C][C][Branch1][C][C][NH1+1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.1494,0.674219761354,3.80557926071032
26491,"N#Cc1cccc(-c2ccnc(C(=O)[O-])c2)c1F
",[N][#C][C][=C][C][=C][C][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring1][#C][F],1.12288,0.799184647581,2.73906650291499
176139,"C[C@@H](CC(=O)Nc1cccc(OCC#N)c1)CC(C)(C)C
",[C][C@@H1][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C],3.98988,0.830352233776,2.65191025410457
113733,"C=CCOc1c(CNc2ccc(N3CCCC3)cc2C)c(C)nn1C
",[C][=C][C][O][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring2][C],3.81404,0.754444176474,2.54736477897188
136561,"Cc1c2c(cc3c1O/C(=C\c1ccccc1Br)C3=O)CN(Cc1cccnc1)CO2
",[C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][O][/C][=Branch1][O][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring1][=N][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][Ring2][Ring1][N],5.12082,0.485157448047,2.83988039878594
113348,"N#C[C@H]1COCCN1Cc1ccc(F)cc1F
",[N][#C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],1.68918,0.792581882224,2.99846676814453
46973,"O=C(NCCc1ccccn1)[C@@H](Sc1ccccc1)c1ccccc1
",[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2739,0.621860312638,2.38053372497542
39486,"Cc1cc(C)c(-c2csc(NC(=O)CC3=c4ccccc4=[NH+]C3)n2)c(C)c1
",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][=N][Ring2][Ring1][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2],1.62866,0.733437262872,3.26570698081904
53193,"COc1cccc(COc2cc(C(C)C)nc(C(C)C)n2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][N][=C][Ring2][Ring1][Ring2],4.311,0.76403755965,2.25031579098247
103454,"C[C@H](Oc1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccncc1
",[C][C@H1][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1],4.2799,0.700857842448,2.21048560319716
41944,"COc1ccc(OCC(=O)Nc2cccc3nsnc23)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],2.7174,0.779711311634,1.9723567706483
64517,"O=C(COc1ccc(F)c(Cl)c1)NCCC[C@H]1CCCC[C@H]1O
",[O][=C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O],3.3054,0.733631703022,2.86353748660934
3619,"CC1(C)CN(c2nc(C(F)F)nc3ccccc23)CC[S@@]1=O
",[C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][C][S@@][Ring2][Ring1][Ring2][=O],2.9147,0.844317722323,3.60912806745038
191081,"CCS(=O)(=O)NCCNC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Branch2][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][O],-0.3429,0.643053285708,4.00392518741133
149326,"Cc1oc(-c2ccsc2)nc1CC(=O)NCCCc1nnc2n1CCCCC2
",[C][C][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1],3.32092,0.60508322289,2.68456833265516
144403,"C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)C1CCCCC1
",[C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1],3.7629,0.862525514649,2.75212399184058
210473,"N#Cc1c(NC(=O)COc2ncnc3ccccc23)sc2c1CCC2
",[N][#C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][C][=C][Ring2][Ring1][Ring2][C][C][C][Ring1][Branch1],3.06918,0.771830287247,2.36129886525989
191111,"COc1cccc(N2C[C@@H](C(=O)N(C)Cc3ccsc3)CC2=O)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][#C][=O][=C][Ring2][Ring1][=Branch1],2.7682,0.833191648912,2.66423655364241
111446,"O=S(=O)(NCCCn1cncn1)c1ccc2c(c1)CCCC2
",[O][=S][=Branch1][C][=O][Branch1][N][N][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],1.5255,0.826616922029,2.30186710718676
132080,"COCC(=O)N1CCN(c2ccccc2C#N)CC1
",[C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C],0.85328,0.820000302192,1.96963868711426
49694,"CCOc1ccccc1CCC(=O)N1CCOC[C@@H]1C(N)=O
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][Branch1][C][N][=O],0.7306,0.854171780994,2.63151451743614
22682,"CN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cc2C1=O
",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O],1.7785,0.381406447177,2.132515942059
87106,"Cc1ccc(-c2ncc(C[NH+]3CC[C@H](Cc4cnn(C)c4)C3)s2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][=C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C@H1][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][N][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],2.49952,0.76398532522,4.2248423096241
95725,"CO[C@H](c1ccccc1)c1nc2nc(N(C)C)ccc2[nH]1
",[C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N],2.7597,0.794747029782,2.99714053750537
143994,"CC[C@H]1C[NH+](CC(C)(C)C)Cc2cc(OC)ccc2O1
",[C][C][C@H1][C][NH1+1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][Ring2][Ring1][C],2.2972,0.918160757947,4.24239501521307
197533,"CCn1cnc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2[NH3+])c1
",[C][C][N][C][=N][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH3+1][=C][Ring1][S],-0.2656,0.818185368342,4.09315008637299
196410,"CC(C)C[C@H](C(=O)NCc1cccc(CO)c1)N1CCCCC1=O
",[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O],2.2223,0.806382836978,2.70410694264761
190371,"CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C(C)C)cccc3s2)cc1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][S][Ring1][N][C][=C][Ring2][Ring1][N],5.4553,0.34129105933,2.4631323605346
228758,"Cc1cccn2c(=O)c(/C=N/NC(N)=S)c(N3CCCC3)nc12
",[C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][/C][=N][/N][C][Branch1][C][N][=S][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C],0.77022,0.499104674278,2.60764391498567
230958,"O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
",[O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1],4.3982,0.724440517685,2.02946992152122
113897,"CCN(CCO)C(=O)NC[C@@H]1CC[NH+](C2CC2)C1
",[C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2],-0.9226,0.603574728819,4.65998116329606
178541,"C[C@@H]1CN(c2ccc(N)cc2C(=O)[O-])C[C@H]1C
",[C][C@@H1][C][N][Branch1][P][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][C@H1][Ring1][#C][C],0.7245,0.777401344466,3.61695922215474
234843,"Cc1ccc(Cc2nnc(NC(=O)c3cncc(C)c3)s2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][O][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],3.39304,0.782779089975,2.1399768359109
102550,"C[C@H](C1CC1)[NH+](C)CC(=O)NCCc1c(F)cccc1F
",[C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],0.9367,0.782790074913,3.92322041846506
146988,"CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N[C@@H](C)Cn1cc[nH+]c1
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1],1.7711,0.908547887305,4.2143502215848
61768,"Cc1noc(C)c1S(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],3.78014,0.770340016402,2.69688287891123
81932,"[O-]c1nnc(-c2ccccn2)[nH]1
",[O-1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][Ring1][O],-0.0597,0.654134374007,3.23537584712212
145277,"Cc1nnnn1-c1cccc(C(=O)N2CCC3=C(C2)[C@H](C(C)C)N=N3)c1
",[C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=N][Ring1][=Branch2][=C][Ring2][Ring1][Ring2],2.56112,0.848119203944,3.52020657285703
47213,"O=C1NCCCC[C@H]1Oc1ccc(OC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)cc1
",[O][=C][N][C][C][C][C][C@H1][Ring1][#Branch1][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1],4.0082,0.592098569244,3.59150054141862
138679,"Cc1cc([C@@H](C)NC(=O)NNC(=O)c2ccccc2O)cc(C)c1F
",[C][C][=C][C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][F],2.85334,0.640176797257,2.72682828899645
8687,"C[C@@H]1C[C@H]1c1ccc(C[NH+](C)C2CCC([NH3+])CC2)o1
",[C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][P][C][NH1+1][Branch1][C][C][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][O][Ring1][#C],0.9708,0.848216811154,5.41586437418762
115889,"COc1cccc2c1OC[C@@H](NC(=O)C1(O)CCCC1)C2
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][Ring1][#C],1.42,0.892720137628,3.05422822981307
163044,"C[C@H]1CC(=O)c2cnn(-c3nc4ccccc4s3)c2C1
",[C][C@H1][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Ring1][=C][C][Ring2][Ring1][Ring1],3.247,0.677439993971,2.95796448965297
16305,"C[NH2+][C@H](C)c1ccn(CC(=O)NC(C)(C)C)c1
",[C][NH2+1][C@H1][Branch1][C][C][C][C][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=N],0.657,0.809467768616,4.01491426814453
144540,"Cc1cc(N2CCn3cc[nH+]c3C2)c([C@H](C)[NH3+])cc1F
",[C][C][=C][C][Branch1][=C][N][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][Ring1][=Branch2][=C][Branch1][=Branch1][C@H1][Branch1][C][C][NH3+1][C][=C][Ring2][Ring1][C][F],1.07282,0.888017264156,4.66439688828882
203746,"CC[C@H](C)/[NH+]=C(/N)NCC(C)(C)N1CCOCC1
",[C][C][C@H1][Branch1][C][C][/NH1+1][=C][Branch1][C][/N][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],-1.1194,0.454014129637,4.04324471355178
73595,"Cc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1],3.47178,0.659069724401,2.88405371422917
86916,"CSc1nc(Cl)cc(NCC2CCN(C(=O)OC(C)(C)C)CC2)n1
",[C][S][C][=N][C][Branch1][C][Cl][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][=Branch1],3.9109,0.474390751334,2.51111462217184
98047,"Cc1ccc(CN(CC[NH+](C)C)C(=O)Nc2ccc3c(c2)C(=O)NC3=O)o1
",[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][Ring2][Ring1][#Branch2],0.65022,0.661670711035,3.22141211568417
128951,"CCOc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OC
",[C][C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][O][C],3.1828,0.848865506695,1.84496548946366
70616,"COc1cc(C(=S)NC[C@@H]2CCCO2)ccc1O
",[C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=S][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][#C][O],1.8449,0.820770127293,2.72826329329136
217862,"C[NH2+]CCSCc1ccccc1
",[C][NH2+1][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.113,0.683759164349,3.0692022207485
175681,"CC1=NC(c2ccc(C[NH+](C)CC3CC[NH+](C)CC3)cc2)=NC(=O)[C@@H]1C
",[C][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][NH1+1][Branch1][C][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][=N][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][Branch2][C],0.0098,0.7892085835,5.37832130052966
136733,"CC[C@@H]1CN(Cc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)CCN1CC(F)F
",[C][C][C@@H1][C][N][Branch2][Ring1][O][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][N][Ring2][Ring1][=Branch1][C][C][Branch1][C][F][F],3.1566,0.526583242964,3.12264493510865
39366,"O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl
",[O][=C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],2.7259,0.520331766384,2.85576867483826
11420,"CC(C)(CNC(=O)c1cccc(C[NH+]2CCCC2)c1)NS(C)(=O)=O
",[C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring1][N][N][S][Branch1][C][C][=Branch1][C][=O][=O],-0.0771,0.660347463551,3.5571474893047
237356,"Cc1nc(C[C@@H]2CCC[NH+](Cc3ccn(Cc4ccccc4)c3)C2)no1
",[C][C][=N][C][Branch2][Ring1][P][C][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][=Branch2],2.26542,0.742637400354,4.21634263535922
90475,"COc1ccccc1-n1c(SCC(=O)N2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCCC3
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Ring2][Ring1][Ring2][=O][C][C][C][C][Ring1][=Branch2],4.8277,0.367470085602,2.92534719324056
80787,"CCCCC[C@H](C)n1c([C@@H](C)Cl)nc2c(C)ccnc21
",[C][C][C][C][C][C@H1][Branch1][C][C][N][C][Branch1][=Branch1][C@@H1][Branch1][C][C][Cl][=N][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][Ring1][=N],5.18082,0.521825761901,3.32539193828999
98921,"CCc1ccc(C(=O)Nc2ccc(CC(=O)N3CC[NH+](CC)CC3)cc2)o1
",[C][C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P][O][Ring2][Ring1][=Branch2],1.3838,0.816035072276,3.13911896883103
204474,"CC1(C)C(C(=O)N2C[C@@H]3C[NH2+]C[C@@H]3C2)C1(C)C
",[C][C][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C@@H1][C][NH2+1][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][C][Ring1][=C][Branch1][C][C][C],0.3202,0.716577908202,4.67875447299086
159437,"Cc1nnc(NC(=O)c2ccccc2OCc2ccc(Cl)cc2)o1
",[C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch1],3.86272,0.736362231094,1.99539200131443
59691,"CN(Cc1cccc(-n2cccn2)c1)C(=O)c1cc(=O)n(-c2ccccc2)[nH]1
",[C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][N],2.6235,0.582435317285,2.51022121987634
242561,"O=C(NCCCCn1cnnc1)c1c(F)cccc1F
",[O][=C][Branch1][=N][N][C][C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],1.7665,0.826324487079,2.36388664559387
147538,"COc1ccc(OC)c(S(=O)(=O)N2CCN=C2c2ccccc2)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],2.1549,0.834740601776,2.21371447819816
137298,"CCc1ccc(NC(=S)N2CCOCC2)cc1
",[C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=S][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C],2.278,0.815506450369,1.85201603239001
52882,"COc1cc(OC)cc([C@H]2CCN(C(=O)C3=Cc4ccccc4OC3)C2)c1
",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=N][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][Ring1][P][=C][Ring2][Ring1][=Branch2],3.4957,0.813496698852,2.84520003867454
120204,"CNc1nc2ccccc2cc1CSC[C@@H](O)CO
",[C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][S][C][C@@H1][Branch1][C][O][C][O],1.8629,0.75739161651,2.88310329649516
217895,"CCC[C@@H]1C[C@@]1(O)[C@@H]1CCOC1
",[C][C][C][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][O][C@@H1][C][C][O][C][Ring1][Branch1],1.574,0.702693602748,4.15830878921941
59755,"CCC[C@@H](Cc1ccc2nccnc2n1)[NH2+]CC
",[C][C][C][C@@H1][Branch1][S][C][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2][NH2+1][C][C],1.3193,0.844120661029,3.97261139631956
117653,"O=C([O-])[C@H](Cc1cccc(F)c1)CC1CC1
",[O][=C][Branch1][C][O-1][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring1],1.5344,0.76325955609,2.94972322458937
240024,"C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(C#N)c(C#N)[n-]1
",[C][C@@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Ring1][C][#N][N-1][Ring1][=Branch2],2.85516,0.746362620465,3.45662583595418
151382,"Cn1ncnc1CCNC(=O)CCn1c([S-])nnc1-c1cccs1
",[C][N][N][=C][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][S-1][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],0.7899,0.635350415985,3.13097929228433
75605,"CC(C)C[NH+](CC(C)C)[C@H]1CC[C@@](C#N)(NC2CC2)C1
",[C][C][Branch1][C][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@H1][C][C][C@@][Branch1][Ring1][C][#N][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][Ring1][O],1.75018,0.750288407561,4.95671701987507
245942,"Cc1ccc(C[NH2+][C@@H](C)CCN2CCOCC2)nc1
",[C][C][=C][C][=C][Branch1][P][C][NH2+1][C@@H1][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][C],0.56422,0.832102397859,3.63692879766066
241275,"Cc1cc(C(=O)CCC(=O)N[C@H](C#N)c2ccccc2C)c(C)s1
",[C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1],4.01734,0.778733034493,2.87597923155274
39088,"Cc1ccc(-c2nc3ccccc3c(=O)n2CS(=O)(=O)c2ccccc2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O],3.80332,0.515240589106,2.08953831389343
143477,"CCCC[C@@H](COC)NC(=O)c1c[nH]c(C)cc1=O
",[C][C][C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][#Branch1][=O],1.61832,0.794265016054,3.0284014227279
224049,"Cc1cnc(Cl)nc1N[C@@H](C)C(C)C
",[C][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N][C@@H1][Branch1][C][C][C][Branch1][C][C][C],2.89482,0.778710453731,2.98473708696493
14197,"OCc1ccc(-c2ccnc(F)c2)cc1
",[O][C][C][=C][C][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=N],2.38,0.760427699761,1.87229841397386
183298,"COc1cccc(OC)c1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
",[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],3.9185,0.602083287922,1.98892962839407
181281,"C[C@H]1CCCC[C@H]1[NH2+]C[C@H](C(=O)N1CCOCC1)c1ccccc1
",[C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][NH2+1][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.7711,0.900289749664,3.8860574073672
1258,"CCC[NH+](CCO)C[C@H]1[C@H](N)C(C)(C)OC1(C)C
",[C][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C@H1][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2][Branch1][C][C][C],-0.1955,0.639562624952,5.51254726341165
24090,"CCOC(=O)c1c(C)oc2ncn(C[C@H](O)Cn3c4ccccc4c4ccccc43)c(=O)c12
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][N][=C][N][Branch2][Ring1][#Branch2][C][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=Branch1][C][=O][C][Ring2][Ring1][N][=Ring2][Ring1][Branch2],3.64362,0.39021102329,2.99734395265136
14568,"CC[C@H]1C[NH2+][C@H](Cc2ccccc2)CN1c1ccn(C)n1
",[C][C][C@H1][C][NH2+1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1],1.1934,0.927503866256,4.11808112066192
140750,"CCN(CC1CC1)C(=O)c1cc2c(C)cc(C)cc2[nH]1
",[C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][NH1][Ring1][O],3.65684,0.879924498078,2.32127971147535
155853,"COc1ccc([C@@H](NC(=O)[C@H](C)n2cncn2)C2CCOCC2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],2.1318,0.871658362002,3.15709797348079
174915,"Cc1cccc2c1N(C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc1)CCC2
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P][C][C][C][Ring2][Ring1][=Branch2],3.38592,0.73700291531,3.06121939641597
8712,"Cc1ccccc1N1CCN(CC(=O)Nc2cccc(Cl)c2Cl)CC1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][C],4.06252,0.839657098139,1.85172620909105
116784,"C[C@]12CCC(=O)N1[C@H](C(=O)N1CCC[C@@H]1C(=O)[O-])CS2
",[C][C@][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][S][Ring2][Ring1][Ring1],-0.8187,0.696183774372,4.03422767149589
73694,"Cc1cc(C)n(C[C@@H](C)CNC(=O)C(=O)Nc2ccc3nc(C)oc3c2)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][P][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=Ring2][Ring1][#Branch2],2.34056,0.673002583688,2.98023703275738
234776,"CSc1ccc(-c2nccn2CCS(=O)(=O)CC(C)C)cc1
",[C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2],3.3428,0.713247721099,2.53111352112118
133707,"CC[NH2+][C@@H](Cc1cccc(C)c1)C1([NH+](C)C)CCCCC1
",[C][C][NH2+1][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch2],1.33682,0.797572411419,4.40535086345062
188087,"C=CCOc1ccc([C@@H]2NC(=O)c3ccccc3N2C)cc1
",[C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][Ring2][Ring1][C],3.1298,0.869203467719,2.74666818634787
233420,"CCc1nc(Oc2cccc(F)c2)c2oc3ccccc3c2n1
",[C][C][C][=N][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][Branch1],4.8698,0.518024596221,2.34019694863399
104992,"CC(C)(C)SC[C@H]([NH3+])[C@@H]1CCc2cccnc21
",[C][C][Branch1][C][C][Branch1][C][C][S][C][C@H1][Branch1][C][NH3+1][C@@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2],2.2536,0.896915485007,4.12702367102686
109442,"COc1ccc(OCC(=O)N[C@@H](C)c2ccc(F)c(F)c2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1],3.2296,0.874548385681,2.17902433427781
44995,"CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc21
",[C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2],1.6391,0.860239034299,2.36306182597388
44554,"COCCCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)N[C@@H]1CCCC[C@H]1C
",[C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C@@][Ring1][#C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C],3.694,0.665027809496,3.74850005523132
122813,"CCc1ccc(S(=O)(=O)Oc2ccc(C#N)cc2[N+](=O)[O-])s1
",[C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][S][Ring2][Ring1][Ring2],2.85808,0.467235132352,2.54781951103291
85636,"COc1ccc(OC)c(CN2CCCn3cccc3[C@H]2c2ccccc2C)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C][N][C][C][C][N][C][=C][C][=C][Ring1][Branch1][C@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],4.80902,0.611262281987,2.71938070105211
138066,"Cc1ccc(-n2ncc(C(=O)O[C@H](C)[C@H]3CCOC3)c2C(F)(F)F)cc1
",[C][C][=C][C][=C][Branch2][Ring2][C][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch2],3.78132,0.747961930352,3.29163007292165
169524,"COC(=O)C1=C([O-])N=C(SCC(=O)Nc2ccc3ccccc3c2)[C@@H](C#N)[C@@H]1c1ccc(C)cc1
",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@@H1][Branch1][Ring1][C][#N][C@@H1][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.9005,0.531423575252,3.53014069519837
224559,"Cc1ccc(-c2ncco2)cc1NC(=O)NCCC(=O)OC(C)C
",[C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],3.11322,0.783095113826,2.32902890043089
221069,"COc1ccc([C@H]([NH2+]C[C@H](C)SC)C2CC2)cc1
",[C][O][C][=C][C][=C][Branch1][P][C@H1][Branch1][=Branch2][NH2+1][C][C@H1][Branch1][C][C][S][C][C][C][C][Ring1][Ring1][C][=C][Ring1][S],2.4612,0.819707487277,4.03011962483452
26852,"CCOC(=O)C[NH2+]C[C@@H]1CSc2ccccc21
",[C][C][O][C][=Branch1][C][=O][C][NH2+1][C][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],1.0024,0.806372637823,3.91922899341926
40460,"COc1cc(Br)c(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2C)cc1OC
",[C][O][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][Branch2][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch1][O][C],4.9738,0.508921436511,2.27325505826106
10549,"Cn1cnn(-c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)c1=O
",[C][N][C][=N][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][=O],1.3495,0.777193107307,2.86290609884456
163774,"O=C1C=C/C(=N\c2ccc3c(c2)Cc2cc(Br)ccc2-3)O1
",[O][=C][C][=C][/C][=Branch2][Ring1][#Branch2][=N][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][O][O][Ring2][Ring1][Ring2],4.1633,0.599829124548,2.94772937074743
220676,"COc1ccc(C(=O)C(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1],2.3575,0.667894094957,1.96333426785085
145692,"Nc1nccnc1C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1
",[N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],2.311,0.658973120668,2.15207682994099
113994,"C/C(=N/O)c1cc(F)ccc1OCc1c(Cl)cccc1Cl
",[C][/C][=Branch1][Ring1][=N][/O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],4.9097,0.471013879976,2.14824176366824
135060,"C[C@H](c1ccncc1)[NH+](C)CC(=O)N[C@@H](c1ccc(F)cc1)C1CCCC1
",[C][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1],2.8441,0.781685681894,3.97111312265776
219936,"COc1ccc(Nc2nc(C(=O)NC3CCCC3)cs2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][S][Ring1][=N][C][=C][Ring2][Ring1][Ring2],3.5677,0.863258028806,1.9527536456483
13845,"C[C@@H]1C[C@@H]1C(=O)Nc1cccc(F)c1I
",[C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][I],3.0248,0.825278577153,2.99198870226191
248572,"CC[NH2+][C@H]1CCCC[C@@H](C[C@@H]2CSc3ccccc32)C1
",[C][C][NH2+1][C@H1][C][C][C][C][C@@H1][Branch1][#C][C][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][P],3.7982,0.809229266255,4.4472982084166
146461,"CC(C)(C)[C@@H](C#N)NC(=O)c1ccc2c(c1)COCO2
",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][O][Ring1][#Branch1],2.22118,0.899614642466,3.15318557959751
194972,"CSc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(C)=O)cn1
",[C][S][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][Branch1][C][C][=O][C][=N][Ring2][Ring1][=Branch1],3.3549,0.853479593249,2.24791040579997
4382,"COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)nc(OC)n1
",[C][O][C][=C][C][Branch2][Ring2][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C@@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C][=N][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][=C],1.6061,0.51740822382,4.39277733185765
195546,"[NH3+]C1(C(=O)N2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)CC1
",[NH3+1][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#C][C][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=Branch2],0.6298,0.873875289689,3.58159742524788
224193,"CCc1nn2c(nnc3c(=O)n(Cc4cccnc4)ccc32)c1-c1ccc(F)cc1
",[C][C][C][=N][N][C][Branch2][Ring1][N][N][=N][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=Ring1][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.251,0.455317027655,2.60410427146498
143435,"CCOc1ccccc1CNC(=O)[C@H]1C[C@H]2CC[C@@H]1O2
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1],2.269,0.898274435591,3.8826362474786
178074,"CC(C)c1csc(CNC(=O)NCC2(c3ccc(F)cc3F)CC2)n1
",[C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][=N][Ring2][Ring1][=Branch1],4.0757,0.780561985254,2.64859839336728
75116,"Cc1ccc(NC(=O)NCCC(C)C)c(OCC(=O)N(C)C)c1
",[C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1],2.62962,0.808200512184,2.06727302359418
61462,"CC(C)C[NH2+]C[C@@]1(S(C)(=O)=O)CCC[C@H]1C
",[C][C][Branch1][C][C][C][NH2+1][C][C@@][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][C@H1][Ring1][=Branch2][C],0.8092,0.795223754704,4.92229548737776
75857,"CC[C@@H](CCO)CNc1nccn(C(C)C)c1=O
",[C][C][C@@H1][Branch1][Ring2][C][C][O][C][N][C][=N][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][=O],1.6447,0.781541930228,3.09212979989401
7226,"CCN(CC(=O)OC)C(=O)C1[C@H]2CCCC[C@@H]12
",[C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1],1.4441,0.704502617334,3.34605406574147
193989,"C[C@H](C(=O)N1CCCCC1)[NH+]1CCN(CCC[NH3+])CC1
",[C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][NH1+1][C][C][N][Branch1][Branch1][C][C][C][NH3+1][C][C][Ring1][#Branch2],-1.7801,0.665794222422,4.52083101205978
225248,"CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCN(C(C)=O)C2
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][S][C][=C][Ring2][Ring1][Branch2][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][=Branch2],5.2969,0.363585125575,2.36769228496741
104946,"CCNC(=O)c1ccc(NC(=O)N2CCC[C@H]2c2ccccc2OC)cc1
",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][=Branch1],3.8139,0.818120463265,2.36832713465548
107879,"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H](C)c1ccco1
",[C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1],3.2709,0.897195871352,2.8394461256626
117305,"C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)N1c2ccccc2NC(=O)C1(C)C
",[C][C@@H1][Branch1][P][S][C][=N][N][=N][N][Ring1][Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][O][Branch1][C][C][C],2.0966,0.747811359513,3.43152906032631
141579,"CSc1ccc([N+](=O)[O-])c(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)c1
",[C][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][=C][Ring2][Ring1][Branch1],2.86,0.515430585107,3.71104042030706
223531,"C[C@H](NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)c1ccccc1Br
",[C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],3.3808,0.733764844948,2.39163524355085
76677,"CN(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
",[C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C],1.0515,0.607585043693,2.91642205376465
161591,"Cc1ccc(CC(=O)N2CCC[NH+](Cc3ccc(F)cc3)CC2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],1.99402,0.908561344096,3.42874469171139
122166,"O=C(NCc1csc(Br)c1)NCc1ccco1
",[O][=C][Branch1][=N][N][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1],3.103,0.899213016115,2.28082859125971
138445,"C[NH2+][C@]1(C(=O)[O-])CCC[C@H]([NH+](C)C2CC2)C1
",[C][NH2+1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@H1][Branch1][#Branch2][NH1+1][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][=C],-2.712,0.576572344415,6.34148413418168
92904,"COc1ccc(NC(=O)NC[C@@H](O)c2ccc(Cl)cc2)c(C)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1],3.51212,0.765367651387,2.27133491120088
41554,"Cc1ncccc1NC(=O)C(=O)NC[C@@H]1CCCc2ccccc21
",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.56482,0.851065957596,2.70653186153145
188468,"c1ccc(C[C@H]2C[NH+]3CCC[C@H]3CN2Cc2cncn2Cc2ccccc2)cc1
",[C][=C][C][=C][Branch2][Ring1][S][C][C@H1][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],2.4056,0.702986566974,4.17067849041565
124635,"O=[N+]([O-])c1cccc(CCN[C@@H]2CC[NH+](C3CC3)C2)c1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][C][C][C][N][C@@H1][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][=C][Ring1][P],0.5465,0.600481695286,4.2132229577968
219777,"CCOc1ccc(NC(=O)NCc2ccccc2Cn2cccn2)cc1F
",[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][F],3.7909,0.64657586226,2.1112963760392
88347,"C=C(Cl)Cc1ccccn1
",[C][=C][Branch1][C][Cl][C][C][=C][C][=C][C][=N][Ring1][=Branch1],2.3766,0.636355773017,2.37743859744474
124701,"COC[C@@H](NC(=O)C[C@@H](O)c1cc(Cl)cc(Cl)c1)c1ccccc1
",[C][O][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],3.9208,0.752902729752,2.92268634382
27335,"CN(C1CCC(C)(C)CC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
",[C][N][Branch1][#C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],1.9233,0.891988246912,2.3464151828099
126920,"CCOCc1ccc(NC(=O)C(=O)N(C)Cc2ccc(C#N)cc2)cc1
",[C][C][O][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1],2.69188,0.807855352664,2.14415088040149
47407,"CS(=O)(=O)N[C@@H]1CCC[NH+](CCc2ccc(OC(F)(F)F)cc2)C1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Ring2][Ring1][Ring1],0.7242,0.792623407659,4.14667482101445
120047,"CCc1nnc([O-])c(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c1CC
",[C][C][C][=N][N][=C][Branch1][C][O-1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][C][C],2.0423,0.743650853418,3.39766705434875
151391,"O=C(NCc1cccs1)c1cccc(S(=O)(=O)N2CCCC2)c1
",[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C],2.4626,0.900163756075,1.92015236038642
95642,"COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)[O-])c(C)n3n2)c1
",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=N][C][C][=C][N][=C][Branch1][C][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][C][C][N][Ring1][=N][N][=Ring1][S][=C][Ring2][Ring1][Branch2],1.71284,0.674751661506,2.76139295100212
186235,"O=C1NCC=Cc2c1[nH]c(Br)c2Br
",[O][=C][N][C][C][=C][C][=C][Ring1][#Branch1][NH1][C][Branch1][C][Br][=C][Ring1][=Branch1][Br],2.2963,0.760119035948,3.71631667308575
123143,"Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(CC(=O)[O-])cc2n(C)c1=O
",[C][N][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][S][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O],0.109,0.690873689328,2.86325268564682
248167,"Cc1cccc(C(C)C)c1NC(=O)c1ccc2c([O-])n(C)c(=S)nc2c1
",[C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O-1][N][Branch1][C][C][C][=Branch1][C][=S][N][=C][Ring1][=Branch2][C][=Ring1][=N],4.06051,0.68377346789,2.72293523160884
25254,"Cc1ccc(C)n1-c1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1
",[C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][S],2.01104,0.939416200159,2.65259308427781
203240,"Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)c(C)c3)CC2)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C][C][Branch1][C][C][=C][Ring2][Ring1][N],2.86528,0.809144566598,2.00011780613661
204142,"CC(C)c1cnc(C[NH+]2CCN(CCN3C(=O)CCC3=O)CC2)o1
",[C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][N][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][#C][O][Ring2][Ring1][Branch1],-0.3525,0.74565402988,3.84692533792667
228449,"COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(F)cc3)oc2C)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=Ring1][N][C][=C][Ring2][Ring1][Branch2],4.66362,0.690771568818,1.96694097523816
166027,"CSCc1ccnc(N2CCO[C@H](c3ccc(C)cc3C)C2)c1
",[C][S][C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][O][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Ring2],4.13934,0.809869897927,2.90399878794914
245011,"O=C(Nc1ccc(I)cc1)c1cccc(-n2cnnc2)n1
",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=N][Ring1][O],2.5192,0.695966652643,2.38714399874238
218107,"CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1
",[C][S][C][C][=N][N][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][O][Ring2][Ring1][Branch2],2.7496,0.77619695067,2.30224124655331
211087,"Cc1nc(Nc2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])sc1C
",[C][C][N][=C][Branch2][Ring1][P][N][C][=N][C][=N][C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring1][S][N+1][=Branch1][C][=O][O-1][S][C][=Ring2][Ring1][=Branch2][C],3.67404,0.485321002575,2.57490977802184
93623,"C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1
",[C][C@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.2989,0.829959407232,2.15195493180528
197892,"COc1cccc([C@@H]2CN(C(=O)c3cnn(C)c3)C[C@H]2C(=O)[O-])c1OC
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C@H1][Ring1][=N][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1][O][C],0.043,0.769761860342,3.45581468830627
40752,"COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)CC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][O],3.7975,0.526683596698,2.68686621063176
53459,"Cc1cnn(-c2ccccc2)c1NC(=O)[C@H]1COc2ccc(F)cc2C1
",[C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O],3.50962,0.767726290863,2.80467840653686
93590,"Cc1nc2n(n1)C[C@H]([NH2+][C@@H](C)C(=O)Nc1cc(C)on1)CC2
",[C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],-0.21166,0.840281995644,4.44391705478867
117525,"COc1cc(C)ccc1NCC(=O)Nc1ccc(F)c(F)c1
",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],3.33242,0.874406694354,1.80886181872522
143590,"COc1cccc(OC)c1C(=O)N1CCN(C(=O)c2cc3cc(C)ccc3n2C)CC1
",[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring1],3.10212,0.641274598782,2.2662161704459
118541,"CCc1ccc([C@@H](C)NC(=O)[C@@H](C)Sc2nnc(C)c(=O)n2N)cc1
",[C][C][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][N][C][=C][Ring2][Ring1][#Branch1],1.58092,0.603438623015,2.99719695538124
240814,"C[C@@H]1c2ccc(O)cc2OC(=O)[C@@H]1CC(=O)NC1=CC2=CC=N[C@@H]2C=C1
",[C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C@@H1][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C@@H1][Ring1][Branch1][C][=C][Ring1][=Branch2],2.3703,0.647509367919,4.43937637974313
14849,"COC(=O)[C@@H]1CN(C(=O)Nc2cncc3ccccc23)C[C@H]1C
",[C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][C],2.5076,0.863698951408,3.10128659903538
99809,"C[C@@H](CCO)CNc1ncnc2ccc(F)cc12
",[C][C@@H1][Branch1][Ring2][C][C][O][C][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1],2.1993,0.855016068074,2.69213569148141
205795,"C[C@]1(C(=O)N2CCC(CC(=O)[O-])CC2)CCC[NH2+]C1
",[C][C@][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring1][#Branch2][C][C][C][NH2+1][C][Ring2][Ring1][C],-1.2715,0.731624478555,4.43319265305055
226300,"C[C@@H]1CC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)[C@@H]1C
",[C][C@@H1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][Ring1][#Branch2][C@@H1][Ring2][Ring1][C][C],1.8218,0.801055457793,4.78844506537069
174788,"CC(C)n1cc(S(=O)(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)cn1
",[C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1],3.5751,0.761583299828,3.06628610962183
130915,"O=C(CCN1C(=O)/C(=C/c2ccccc2O)SC1=S)Nc1ccc(Cl)cc1
",[O][=C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][/C][=Branch1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][C][Ring1][=C][=S][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.2756,0.537131625147,2.15210814807284
248004,"CCC[C@@H]1C[C@@H](Nc2cc(OC)ccc2F)CCO1
",[C][C][C][C@@H1][C][C@@H1][Branch1][#C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][F][C][C][O][Ring1][S],3.5939,0.861884866476,2.93493478339277
194032,"O=S(=O)(NCc1ccccc1)c1ccc(-c2cnc(C3CC3)o2)s1
",[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][S][Ring1][=N],3.759,0.705097764942,2.40681340599671
212242,"CCCN1C(=O)CCc2cc(NC(=O)NC[C@H](O)c3cnn(C)c3)ccc21
",[C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][Branch2],1.9644,0.726679689815,2.93386891129989
171261,"CC[NH+]1CCN(CCNC(=O)c2sc(-n3cccc3)nc2C(C)C)CC1
",[C][C][NH1+1][C][C][N][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch2],1.0074,0.768951699412,3.67964840838258
57961,"C[NH2+][C@H](Cc1ccccc1Br)C(C)(C)N1CCOCC1
",[C][NH2+1][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],1.6642,0.88927221111,3.69192216301409
170183,"Cc1noc(C(C)C)c1C(=O)NCc1cccnc1
",[C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],2.43142,0.915095642898,2.21007797110071
172534,"COc1ccc(-c2nsc(NC(=O)COc3cccc(C)c3)n2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1][O][C],3.54822,0.653820099894,2.12526222557428
81353,"O=C([O-])CNC(=O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1
",[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1],0.0939,0.674490262489,2.38239996425627
58697,"CCCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(NC(C)=O)cc2)C1
",[C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C],2.4135,0.777400354941,2.28689298841468
138885,"CCNc1nc(N(CC)n2cnnc2)nc(NC(C)(C)C)[nH+]1
",[C][C][N][C][=N][C][Branch1][=N][N][Branch1][Ring1][C][C][N][C][=N][N][=C][Ring1][Branch1][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=NH1+1][Ring2][Ring1][Ring1],0.814,0.82785560824,4.26117228530782
95359,"COc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1OC(F)F
",[C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][F][F],4.1009,0.313162077976,2.12978702212982
33815,"CCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1C
",[C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][O][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C],0.51362,0.689763209182,2.9473691574975
221936,"Cc1cccc(C)c1OCC(=O)Nc1sccc1C#N
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N],3.25412,0.922800996267,2.1302520591277
89459,"CC(C)[C@@H](NC(=O)Nc1ccc([S@@](C)=O)cc1)c1ccccc1
",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],3.9428,0.842500867946,2.81338891412414
234000,"CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)NCC)cc2)CC1=O
",[C][C][C][C][N][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][=O],2.0234,0.806121664721,2.38566193690708
57681,"Nc1ccc(C(=O)Nc2ccccc2SC(F)F)cc1[N+](=O)[O-]
",[N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],3.744,0.363276417765,2.19552219055625
229979,"Cc1nn(CC(=O)OC[C@@H]2CN(CC(C)C)CCO2)c(=O)c2ccccc12
",[C][C][=N][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][O][C][C@@H1][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1],1.60492,0.722728038494,2.84968611777762
176458,"Cc1nn(-c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)c(C)c1C
",[C][C][=N][N][Branch2][Ring2][O][C][=N][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][P][C][N][Ring2][Ring1][Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][N][C],2.89976,0.479984799531,2.6583304429946
153671,"Fc1ccc([C@@H](C[NH2+]Cc2ccsc2)N2CCOCC2)cc1
",[F][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][O][C][NH2+1][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2.0241,0.886202570057,3.52990784822446
86027,"COc1ccc(-c2cc(-c3ccccc3)[nH]c(=O)n2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C],3.1211,0.79353729992,1.98578732542139
3207,"COCCn1c2ccccc2n2c(=O)n(CC(=O)N(C)C)nc12
",[C][O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][Ring2][Ring1][Ring1][Ring1][N],0.1853,0.690000282729,2.47317462874306
11219,"C[C@@H](CNC(=O)[C@]1(C)CC1(Cl)Cl)c1nc(-c2ccccc2)no1
",[C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],3.5402,0.814643779428,3.25173403775051
125089,"CCC(=O)N(C)c1ccccc1C(=O)NCc1cccc(C#N)c1
",[C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],2.86108,0.913145969649,2.10310306805431
45747,"Cc1nc(CN(C)[C@H](C[NH3+])c2cccc(C3CC3)c2)cs1
",[C][C][=N][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C@H1][Branch1][Ring1][C][NH3+1][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][=C][S][Ring2][Ring1][Ring2],2.74392,0.886775182309,3.40106351012597
33655,"CN[C@@H]1C(=O)Nc2cc(S[C@@H]3CCC[C@@H](C)C3)c(Cl)cc21
",[C][N][C@@H1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][S][C@@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring2][Ring1][Ring1],4.2234,0.83922048193,3.80794259147558
164324,"O=c1cc(NCc2ccc3c(c2)OCCO3)cnn1Cc1ccccc1
",[O][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=N][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.6749,0.76406109474,2.18827604291021
220845,"COc1ccc2cc(-c3ccc(C(=O)Nc4ccc5[nH]ccc5c4)cc3)c(=O)oc2c1
",[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],5.2022,0.383895810907,2.21223293437163
204050,"O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccs3)[C@H]2C(=O)N1c1ccccc1
",[O][=C][C@@H1][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@H1][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1],3.7992,0.632876438195,3.19376910465045
33668,"Cc1cc(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccc[nH]c2=O)ccc1F
",[C][C][=C][C][Branch2][Ring1][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=C][C][=C][Ring2][Ring1][#Branch1][F],3.37322,0.893653005051,4.09362461911149
6434,"CNC(=O)NC(=O)Nc1cc(C)ccc1Cl
",[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Cl],2.10932,0.707596800972,1.9241334485147
141657,"CC(C)(C)Oc1cc(CNC(=O)N2CCC(n3cccn3)CC2)ccn1
",[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][O][=C][C][=N][Ring2][Ring1][Branch1],3.0021,0.903420628716,2.64119061212478
131750,"CCC[NH+]1CCN(C(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1
",[C][C][C][NH1+1][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][N][C][C][C@@][Branch1][#Branch1][C][C][C][Ring1][#Branch1][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][C][Ring2][Ring1][O],-0.3122,0.653180536926,4.56967230337834
20326,"COC(=O)c1cc(-c2ccccc2)nc2nc(NC(C)=O)sc12
",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch2],3.1033,0.738148894588,2.27213030551821
186182,"COc1ccc2c(c1)[C@H]([NH3+])[C@@H](Sc1ccc(Cl)cn1)C2
",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][Ring1][#C],2.7436,0.943368610349,3.72516303876846
34518,"[NH3+][C@@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1F
",[NH3+1][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][F],0.9775,0.865999534227,3.41155616782095
180371,"CC[C@@H](Oc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)cc1)C(=O)[O-]
",[C][C][C@@H1][Branch2][Ring2][#Branch2][O][C][=C][C][=C][Branch2][Ring1][=N][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O-1],1.8457,0.480804449741,3.23531625573821
177157,"NC(=O)CC[NH+]1[C@@H](C(=O)[O-])CC[C@@H]2CCCC[C@H]21
",[N][C][=Branch1][C][=O][C][C][NH1+1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][=N],-1.7822,0.659734700103,5.23029697045717
69432,"Cn1nc2n(c1=O)-c1ccccc1SC2
",[C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][N],1.1767,0.675893234457,2.77223723329408
227147,"O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c2c1CN(Cc1cccnc1)CN2
",[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][Ring1][=N],1.9594,0.741147638693,2.60317533561751
217234,"Cn1cc(C(=O)N2CCOCC2)cc(NC(=O)CCCc2ccccc2)c1=O
",[C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O],1.8191,0.830810697625,2.14323023697036
181863,"CCc1c(C)nc2cc(C3CCOCC3)nn2c1NCCC[NH+]1CCCCC1
",[C][C][C][C][Branch1][C][C][=N][C][=C][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][O][C][=Ring1][S][N][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],2.36492,0.718146451375,3.89023399869643
70593,"C=CCO[C@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@@H]12
",[C][=C][C][O][C@H1][C][C@H1][C][C@@H1][Ring1][Branch1][C@H1][C][C][=C][C@@H1][Ring1][Branch1][Ring1][Branch2],2.7897,0.617953245382,5.12991155898715
64681,"COc1cccc(CC(=O)N2CCC([NH3+])CC2)c1
",[C][O][C][=C][C][=C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][=C][Ring1][S],0.4706,0.863790780404,2.55832673820911
189699,"Cc1cc(Br)cc(C(=O)[O-])c1Br
",[C][C][=C][C][Branch1][C][Br][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][Br],1.88352,0.797876183117,3.01726166066342
48873,"CCOCC/C([O-])=N/S(=O)(=O)c1ccccc1
",[C][C][O][C][C][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.5607,0.431195023662,2.71318409411552
1062,"O=C1C[C@H](c2ccccc2C(F)(F)F)[C@H]2C(=O)N=C(c3ccccc3)N=C2N1
",[O][=C][C][C@H1][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C@H1][C][=Branch1][C][=O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][N][Ring2][Ring1][O],3.3106,0.846499782409,3.59766715927937
87991,"O=c1c2ccccc2c(=O)c2sc3c(=O)c4ccccc4c(=O)c3sc12
",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][N][S][C][Ring2][Ring1][=Branch2][=Ring1][S],3.301,0.382244856774,2.46656108283074
222927,"Cc1c(Cl)cccc1NC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C
",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C],5.10372,0.668432849674,2.32630641254058
109104,"O=C(CNC(=O)Nc1ccn(Cc2ccccc2)n1)NC1CC1
",[O][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][N][C][C][C][Ring1][Ring1],1.3315,0.759920296644,2.04482019255425
138084,"Cc1ncccc1NC(=O)N[C@H](c1ccccc1)C(C)(C)C
",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],4.29892,0.850601981019,2.56986526795479
50554,"CC(C)(C)OC(=O)N1CCC(C(=O)NC2=NCCS2)CC1
",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][C][S][Ring1][Branch1][C][C][Ring1][=C],1.8525,0.807086042656,2.4338903047823
102211,"O=C(Cc1ccc2c(c1)CCCC2)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
",[O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],3.3374,0.622873568458,2.18878968260556
32877,"[NH3+]CC1CN([C@H]2CCOC3(CCSCC3)C2)C1
",[NH3+1][C][C][C][N][Branch2][Ring1][C][C@H1][C][C][O][C][Branch1][Branch2][C][C][S][C][C][Ring1][=Branch1][C][Ring1][O][C][Ring1][#C],0.6049,0.802331134429,4.77848653843595
74500,"Cc1cc2nnc(SCCC(=O)Nc3ccccc3F)n2c(C)n1
",[C][C][=C][C][=N][N][=C][Branch2][Ring1][C][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring2][Ring1][C][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1],3.00114,0.712371583044,2.30632488543798
73940,"O=C(COc1ccc(Br)cc1F)NCC(=O)Nc1ccc(F)c(F)c1
",[O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],3.0001,0.752007376385,1.95396695524019
181345,"O=C(NCCOc1ccc(F)c(F)c1)N[C@@H]1CCc2c(O)cccc21
",[O][=C][Branch2][Ring1][Ring1][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C@@H1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2],3.0359,0.719495833969,2.69482494631594
12208,"CC(C)CC1(CNC(=O)[C@@H](NC(N)=O)C(C)C)CCCC1
",[C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][C][C][C][Ring1][P],2.402,0.674078717463,3.02220273530757
64377,"N#Cc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
",[N][#C][C][=C][C][=C][Branch2][Ring2][C][C@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][O],4.05368,0.711479677103,2.80642953090212
139783,"COc1ccc(NC(=O)CSCC(C)C)cc1
",[C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][S][C][C][Branch1][C][C][C][C][=C][Ring1][#C],3.0229,0.837401325526,1.7376165000075
180698,"Cc1cc2ccccc2n1CC(=O)N1CCN(c2c(N)n(C)c(=O)n(C)c2=O)CC1
",[C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][C][Ring1][P],0.27812,0.684583048669,2.51737097435079
86046,"CC(=O)N[C@H](CC(=O)N[C@H](C)c1ccc(C)o1)c1cccs1
",[C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],3.09422,0.848219609803,3.06020221933328
146205,"CC[C@@H](C)NC(=O)c1ccc(NC(=O)N(C2CC2)[C@@H](C)c2ccco2)cc1
",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],4.5654,0.717792789293,3.01097446837294
175151,"CC(C)NC(=O)C(=O)NNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.8249,0.469194480812,2.17454747311597
155666,"Cc1cc(C)c(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)c(C)c1
",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][/C][=N][/N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch2],3.04916,0.490564229154,2.15989136995591
41650,"Cc1cc(N2CCC([NH+](C)CCc3ccccc3Cl)CC2)nc(C)[nH+]1
",[C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][NH1+1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][P][=N][C][Branch1][C][C][=NH1+1][Ring2][Ring1][Branch2],1.89214,0.888753298409,4.46480804490749
218117,"COc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4[N+](=O)[O-])cc3C2=O)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][=C][Ring2][Ring1][=N],3.6563,0.374213880671,2.08452439325757
214811,"Cc1ccc(NCC(=O)N/N=C/c2cc(Cl)ccc2O)cc1
",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Branch1],2.91622,0.581116325026,2.04614693038775
22709,"CC[NH2+][C@H](Cc1nccn1C)C1CCCC1
",[C][C][NH2+1][C@H1][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch1],1.1047,0.805759775558,4.00603850278943
47716,"O=C(CCc1ccccc1O)NCCCn1cccn1
",[O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1],1.7278,0.760727612913,2.07317282456916
137979,"Cc1cc(Br)cnc1N1CCC[C@H]1CCC[NH3+]
",[C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][NH3+1],2.14342,0.928792997165,3.6198100373753
5179,"C=CCOc1ccc(/C=C(\C#N)c2nc([O-])c3ccccc3n2)cc1OC
",[C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=C][Branch1][Ring1][\C][#N][C][=N][C][Branch1][C][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C],3.34098,0.486552351949,2.86391856923063
37706,"CCCN(Cc1ccccc1O)C(=O)NCc1csc(CC)n1
",[C][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][Ring1][C][C][=N][Ring1][#Branch1],3.5329,0.795391047816,2.34975184397975
141038,"O=C(N/C=C(\[O-])N1CCc2ccccc21)Nc1cccc(C(F)(F)F)c1
",[O][=C][Branch2][Ring1][Ring2][N][/C][=C][Branch1][C][\O-1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],3.0488,0.815623186145,2.74368175500634
115625,"COc1cc([C@H](C)Nc2nccc(C(F)(F)F)n2)cc(OC)c1OC
",[C][O][C][=C][C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C],3.6943,0.827039157933,2.78341222564804
17606,"Cc1cc2oc(=O)cc(C[NH+]3CCN(CC(N)=O)CC3)c2cc1C
",[C][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][NH1+1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][C],-0.40436,0.775331259089,3.54206770640104
30118,"Cc1ccc2nc(COc3ccc(C(=O)N[C@@H](C)c4cccnc4)cc3)cn2c1
",[C][C][C][=C][C][=N][C][Branch2][Ring1][#C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P][=C][N][Ring2][Ring1][Branch2][C][=Ring2][Ring1][N],4.10772,0.521095486778,2.69022073969333
133277,"CCc1cccc(S(=O)(=O)N(CC)[C@H](C)c2cccnc2)c1
",[C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],3.4158,0.803176818818,2.66373538144786
218502,"CC[NH+](C)Cc1cc2n(n1)CCN(C(=O)c1cnc3c(c1)ncn3C)C2
",[C][C][NH1+1][Branch1][C][C][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],-0.1446,0.72999539795,4.0648057412562
162593,"Cc1ccc(S(C)(=O)=O)cc1C(=O)N1c2ccccc2CC[C@@H]1C(C)C
",[C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][#Branch2][C][Branch1][C][C][C],4.01612,0.789661311206,2.78116766330826
78430,"CCOc1ccc(CNC(=O)CS(=O)(=O)NC)cc1C
",[C][C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][S][C],0.55912,0.785253387723,2.14209271846836
193342,"COc1ccc(OC(=O)c2ccc3c(c2)NC(=O)CCN3C)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][=Branch1],2.6928,0.69068451755,2.10990701213482
200148,"O=C(Nc1ccc2c(c1)CCC2)C(=O)NC1CC[NH+](C[C@H]2CCOC2)CC1
",[O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][N],0.3138,0.681978656817,3.86611783509428
204570,"CCc1nn(C)c(OC)c1CNc1c(C#N)c(=O)n(C)c(=O)n1C
",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][O][C],-0.12772,0.842991110254,2.95167439052848
65323,"CCCOCC[C@@]1(O)C[C@@H]1C
",[C][C][C][O][C][C][C@@][Branch1][C][O][C][C@@H1][Ring1][Ring2][C],1.574,0.620935537236,3.42723666246079
25310,"COc1ccccc1[C@@H](NC(=O)CCc1ccccc1C)c1noc(C)n1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1],3.53344,0.676754867513,2.79576150028985
235214,"C[C@H]1CCN(C(=O)c2cc(C#N)cs2)c2cc(Cl)ccc2S1
",[C][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Branch1],4.80428,0.710156448318,3.21479491445847
71385,"CS[C@H]1CCC[C@@H](NC(=O)CCC(=O)c2ccc(F)c(F)c2)C1
",[C][S][C@H1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1],3.7181,0.779698770992,3.08383458720106
97326,"Cc1c([C@@H]2C[C@@H]2C[NH2+]C(C)C)cnn1C
",[C][C][=C][Branch1][=N][C@@H1][C][C@@H1][Ring1][Ring1][C][NH2+1][C][Branch1][C][C][C][C][=N][N][Ring1][=N][C],0.80382,0.792914911332,4.57286386173658
153453,"Cc1csc(SCc2cc(=O)oc3cc4c(cc23)CCC4)n1
",[C][C][=C][S][C][Branch2][Ring1][O][S][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1],4.33892,0.507321906665,2.5141740783406
80203,"C[C@@H]1CN(CCC(=O)c2cc(F)cc(F)c2)CC(C)(C)O1
",[C][C@@H1][C][N][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2],3.0369,0.791156312463,2.94194588163493
187970,"C=C(C)CNC(=O)c1noc2c1CCc1ccc(OC)cc1-2
",[C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][N],2.7547,0.876742133074,2.57281889068552
18230,"O=C(CC1CCN(C(=O)N[C@H]2CCC[C@@H](C3CC3)C2)CC1)N1CCCC1
",[O][=C][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring2][Ring1][C][N][C][C][C][C][Ring1][Branch1],3.3893,0.817995286052,3.05456722676781
15385,"CC[C@](C)(CCO)NC(=O)Nc1ccc2c(c1)COC2
",[C][C][C@][Branch1][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1],2.3894,0.774544837904,3.16073425092618
158629,"Cc1ccc(N2CC[C@H](/C([O-])=N/S(=O)(=O)CCCF)C2=O)cc1C
",[C][C][=C][C][=C][Branch2][Ring1][O][N][C][C][C@H1][Branch1][P][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][F][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1][C],1.10454,0.571907377029,3.6581252240218
119959,"CSCc1cc(F)ccc1CN[C@H](C(=O)NC(N)=O)c1ccccc1
",[C][S][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7145,0.704596398759,2.7800099114916
168097,"C[C@H]1SCCN(C(=O)c2c[nH]c3ccccc3c2=O)[C@@H]1C
",[C][C@H1][S][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C@@H1][Ring2][Ring1][Ring1][C],2.4941,0.87939153458,3.2601585780753
186701,"COCCNC(=O)c1ccc(C[NH+]2CCCC2)cc1
",[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N],0.2415,0.739743371289,3.29652614632172
108233,"C[C@@H](c1ccccc1)N(C)C(=O)NCc1cc[nH+]c(N2CCCC2)c1
",[C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=NH1+1][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O],3.0035,0.900761087608,3.48816199940369
59251,"CCOC(=O)c1c(NC(=O)c2nnn(-c3ccc(C)cc3)c2C)sc2c1CC[C@@H](C)C2
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][C][S][C][=C][Ring2][Ring1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1],4.49944,0.567088643902,2.85897971881884
54828,"COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)N[C@@H](C)c1ccccc1)CC3
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],3.7834,0.661859968903,2.67487926942817
132234,"CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+](C)Cc2ccc(Cl)nc2)CC1
",[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][#N][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1],0.44208,0.759609787509,4.1983034082634
228566,"Cc1ccc(-n2ccnc2SCC(=O)N2CCC[C@H](C(N)=O)C2)cc1C
",[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2][C],2.30514,0.818111761919,2.74253213888671
158473,"O=C(OC[C@@H]1[C@H](CO)C1(Cl)Cl)c1ccccc1F
",[O][=C][Branch1][S][O][C][C@@H1][C@H1][Branch1][Ring1][C][O][C][Ring1][Branch1][Branch1][C][Cl][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.3947,0.684926755701,3.33060780693813
70379,"Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3C)c(F)c1
",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][Branch1][C][F][=C][Ring2][Ring1][Ring2],2.67502,0.919087491947,2.71287446188608
201791,"Cc1ccc([C@@H](C)NC(=O)CN(C)c2ccccc2[N+](=O)[O-])o1
",[C][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring2][Ring1][=Branch1],2.80982,0.649238810998,2.77390658015693
35339,"COC(=O)[C@H]1CCCC[C@@H]1NC(=O)c1c(Cl)c2ccccc2n1C
",[C][O][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C],3.2933,0.850804648733,3.07127830708062
155084,"CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(F)c1)N2
",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][C][=C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][P],4.8289,0.615751971117,3.26484007032305
2982,"COCCOc1ncccc1NC(=O)N(C)Cc1ccccn1
",[C][O][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],2.1657,0.794847969553,2.23728382891789
136471,"COc1ccc([C@H]2[C@@H](CO)CCC[NH+]2C)cc1
",[C][O][C][=C][C][=C][Branch1][=C][C@H1][C@@H1][Branch1][Ring1][C][O][C][C][C][NH1+1][Ring1][Branch2][C][C][=C][Ring1][#C],0.6533,0.822550253056,4.26808233906389
103994,"COC[C@@H]1CN(Cc2nc3cc([N+](=O)[O-])ccc3o2)CCO1
",[C][O][C][C@@H1][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][Ring1][N][C][C][O][Ring2][Ring1][Ring1],1.5832,0.616962576507,2.94163082371051
63069,"O=C(NCc1ncc[nH]1)c1c(O)cccc1Cl
",[O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Cl],1.6987,0.783138565831,2.34296562030209
137625,"Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1
",[C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][O][C][Ring1][=Branch1][=C][Ring2][Ring1][S],4.37902,0.323501136559,2.41713089809861
126557,"CCN(Cc1cccc(C)n1)S(=O)(=O)CCCl
",[C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Cl],1.78052,0.749825921314,2.53326357180711
123002,"CCCN[C@@H]1CCOC[C@@H]1[NH+]1CCC(C)(C)C1
",[C][C][C][N][C@@H1][C][C][O][C][C@@H1][Ring1][=Branch1][NH1+1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1],0.4583,0.76314213115,5.0411621467562
206391,"Cc1nc(CC(=O)N[C@@H](c2ccccc2)c2nnc(N)s2)cs1
",[C][C][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][=C][S][Ring2][Ring1][=Branch1],2.33352,0.740958800838,2.87967990683026
148110,"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)N[C@@H](C)C(C)C)C2)c1
",[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][=Branch2][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][=C][C][=Ring2][Ring1][Ring1],2.4508,0.837712301816,3.22025384199347
145833,"Cc1cc(-c2nnc(-c3ccccc3Br)o2)ccc1[N+](=O)[O-]
",[C][C][=C][C][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][O][Ring1][N][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],4.38272,0.489605169879,2.16699035470537
71441,"CCSc1ccc([C@@H](C)NC(=O)C(=O)Nc2cncc(C)c2)cc1
",[C][C][S][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],3.31792,0.633764349436,2.71311727559824
122455,"C[C@H](CCCO)[NH2+]Cc1nnc(-c2ccccc2)o1
",[C][C@H1][Branch1][Branch1][C][C][C][O][NH2+1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O],0.961,0.790346541151,3.55040795849982
224706,"C[NH+]1CCC[C@@H]1C(=O)N1CCNCC1
",[C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1],-1.9047,0.548101553154,4.7014946306886
71436,"Cc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H](CO)c2ccccc2F)c1C
",[C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][#Branch1][C],1.55334,0.752561849446,2.72478415784227
67457,"CC(C)[NH+](CC(C)(C)CCC#N)C1CCC1
",[C][C][Branch1][C][C][NH1+1][Branch1][=N][C][C][Branch1][C][C][Branch1][C][C][C][C][C][#N][C][C][C][C][Ring1][Ring2],2.16218,0.736616584128,4.5523449528611
144291,"CC(=O)Nc1ccc(N2C[C@H](C(=O)Nc3cc(C)ccn3)CC2=O)cc1
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][N][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1],2.34002,0.884439088095,2.51953508936089
129648,"Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2F)cc1C
",[C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C][C],4.49004,0.801516241069,3.08710041077605
78569,"Cc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],4.13502,0.799336254003,1.57261561019118
62198,"N#Cc1ccccc1N[C@H]1c2ccccc2C(=O)N1Cc1ccccc1Cl
",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.97838,0.671862606594,2.68762548246152
188322,"Cc1nn(C)c2ncc(NC(=O)C(=O)N(C)Cc3ccccc3F)cc12
",[C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],2.01292,0.732720387173,2.41833141254058
233617,"CC[C@@H](C)c1ccccc1OCC(=O)N1CCC[C@H]([NH+]2CCCC2)C1
",[C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][O],2.2486,0.859960819094,4.08615374271156
232673,"CN(C(=O)[O-])c1ccc2c(c1)CCN2
",[C][N][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1],0.4341,0.714931813328,3.00302496439036
73899,"CCOC[C@@H]1CC[NH+](CC(=O)Nc2c(C)cc(C)cc2C)C1
",[C][C][O][C][C@@H1][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C],1.49166,0.844263675561,4.17919843623113
148838,"Cc1c(C(=O)N2CCc3c(sc(N)c3C#N)C2)cnn1CCC(C)C
",[C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][O][S][C][Branch1][C][N][=C][Ring1][=Branch1][C][#N][C][Ring1][N][C][=N][N][Ring2][Ring1][Ring1][C][C][C][Branch1][C][C][C],2.9515,0.902525864536,2.77751210574186
226282,"O=C1CC[NH2+][C@H](c2ccccc2)C1
",[O][=C][C][C][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],0.654,0.681638133647,3.94587520959215
154695,"C[C@@H]1CCCC[C@@H]1OCC[C@@H]1CCC[C@]1([NH3+])CO
",[C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][C@@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][NH3+1][C][O],1.7449,0.792995511191,4.48606891615853
29298,"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1
",[C][C@H1][C][C][C][C@@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][=Branch2],3.3615,0.779940588471,3.64781860537947
149317,"CC(C)(C)c1noc(CCC(=O)N[C@@H]2CCC[C@@H](S(C)(=O)=O)C2)n1
",[C][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2],1.7717,0.867767971466,3.38560164188588
113831,"CN1CC[C@]2(CCC1=O)CN(Cc1ccc(C3CCCC3)s1)CC[NH+]2C
",[C][N][C][C][C@][Branch1][#Branch1][C][C][C][Ring1][#Branch1][=O][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2][C][C][NH1+1][Ring2][Ring1][Branch1][C],2.1171,0.878550178193,4.89320445153332
222037,"Cc1cc(Sc2nc(NC(C)C)nc(NC(C)C)n2)nc(Cl)n1
",[C][C][=C][C][Branch2][Ring1][#Branch2][S][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C][=N][C][Branch1][C][Cl][=N][Ring2][Ring1][=Branch1],3.41522,0.590663949838,2.90900350923757
128040,"O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1F
",[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],5.0082,0.588402303586,2.60427710365755
93427,"Cc1cc(C)c(NC(=O)c2cccc(OCCC(C)C)c2)c(C)c1
",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][Branch1][C][C][C][=C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],5.28906,0.755925804787,1.8682502865075
61909,"Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)CNc1ccccc1
",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][S][/C][=N][/N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.34312,0.460869984185,2.32378959217875
168828,"NC(=O)NC(=O)OCCC[NH+]1CC[C@H](c2ccc(F)cc2)C1
",[N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][C][C][NH1+1][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N],0.3929,0.702894275319,4.22308876694748
73394,"CN(CCS(C)(=O)=O)c1n[nH]c(=S)n1C1CCCCC1
",[C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],1.92669,0.844942506062,2.82548111007675
123318,"COC1CCN(c2ccc(C(F)(F)F)cc2C(N)=[NH2+])CC1
",[C][O][C][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][N][=NH2+1][C][C][Ring2][Ring1][Ring1],0.785,0.651195998688,2.81806143419735
60588,"CCc1ccc(C(=O)N[C@H](C(=O)[O-])[C@H](C)CC)o1
",[C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][C][C][C][O][Ring1][S],0.7364,0.822748711831,3.37699677868068
24522,"CCc1cnc(C[NH+](C)Cc2c(CC)nn(C)c2CC)s1
",[C][C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][NH1+1][Branch1][C][C][C][C][C][Branch1][Ring1][C][C][=N][N][Branch1][C][C][C][=Ring1][Branch2][C][C][S][Ring2][Ring1][Ring1],1.7787,0.852243658603,4.30954854811546
184920,"CC[C@H](C)CS(=O)(=O)c1cccc(Br)c1
",[C][C][C@H1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.2689,0.838736516507,2.59352234356943
202763,"O=[N+]([O-])c1ccc([C@H]2OCN3COC[C@@H]23)cc1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=N][C@H1][O][C][N][C][O][C][C@@H1][Ring1][Branch2][Ring1][Branch1][C][=C][Ring1][=C],1.2819,0.5779414617,3.68188533641315
179734,"O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(Cl)c1F
",[O][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F],3.3452,0.506779236228,2.02843957184917
73141,"C#CCOc1cc(F)ccc1NCc1ccc(C(=O)OC)o1
",[C][#C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][Ring1][=Branch2],2.8294,0.652090331587,2.40277918845227
210399,"CC1(C)[C@H]2CC[C@]1(C)[C@](O)(CC(=O)[O-])C2
",[C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Ring1][N],0.7037,0.743948669816,5.19985981451483
42922,"Cc1cc(N2CCC[C@H](C(=O)[O-])C2)nc(C(C)C)[nH+]1
",[C][C][=C][C][Branch1][S][N][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=NH1+1][Ring2][Ring1][C],0.29382,0.804210747169,4.33940053515394
215517,"CCOc1cc(Nc2ccc(C#N)cn2)ccc1OC
",[C][C][O][C][=C][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][#C][O][C],3.10418,0.891472536523,1.99629312332666
121837,"C[C@H](NC(=O)NCC1(O)CCCCCC1)C(=O)N1CCCC[C@@H]1C
",[C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C],2.1604,0.688913158419,3.15318347355593
181471,"O=[N+]([O-])c1ccc(Nn2cccc2)cn1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][N][N][C][=C][C][=C][Ring1][Branch1][C][=N][Ring1][N],1.6665,0.614207754926,2.90248768052127
43931,"Cc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)C3CCCC3)sc2c1
",[C][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],4.30692,0.795667508109,2.75132356721707
237384,"C[C@H](CC1CCCC1)[NH2+]C1CCN(S(=O)(=O)C2CC2)CC1
",[C][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][NH2+1][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N],1.4752,0.814902130856,3.92665412290303
213409,"O=C(NCc1ccc(C(=O)N2CCCC2)cc1)[C@@H](O)c1ccccc1
",[O][=C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2724,0.880363353744,2.26666007632677
223661,"Cc1cc2nc(CSc3nnc(/N=C(\[O-])c4cccs4)s3)cc(=O)n2o1
",[C][C][=C][C][=N][C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][Branch1][=N][/N][=C][Branch1][C][\O-1][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=N][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][O][Ring2][Ring1][=Branch2],2.23982,0.285683601409,3.48224179715597
212205,"CC[NH+](C[C@@H]1CCCC(C)(C)C1=O)C1CC1
",[C][C][NH1+1][Branch1][P][C][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C][C][C][Ring1][Ring1],1.449,0.774402815035,4.85248917508539
46497,"O=C(Nc1cnc2ccccc2c1)c1sccc1-c1ccc(F)cc1
",[O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][S][C][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],5.3547,0.523803743914,2.02379412342638
66142,"Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3cccc(Cl)c3)CC2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O],2.90702,0.799710265489,1.96576859626928
194525,"O=C(NCCCNC(=O)C1CCC1)N[C@H]1CCc2ccccc21
",[O][=C][Branch1][S][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.2795,0.706262417608,2.48332326347361
136214,"COCCn1c(SCc2ncc(C(C)(C)C)o2)nc2ccccc21
",[C][O][C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],4.2605,0.599486790214,2.44489637865065
167424,"COc1cc(C[NH3+])ccc1OCC(C)C
",[C][O][C][=C][C][Branch1][Ring1][C][NH3+1][=C][C][=C][Ring1][Branch2][O][C][C][Branch1][C][C][C],1.4719,0.807546849734,2.54729747152437
82593,"COc1cc([C@@H](C)NC(=O)c2ccncc2F)ccc1OC(C)C
",[C][O][C][=C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring2][Ring1][C][O][C][Branch1][C][C][C],3.5075,0.859325066426,2.52446734344084
163581,"Cc1ccc(-c2nc(C)c(C(=O)N(C)C3CC[NH+](C)CC3)s2)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][S][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][Branch2],2.48446,0.91447511339,3.40642648701276
163842,"CN(C)S(=O)(=O)N1CC=C(c2c[nH]c3ccccc23)CC1
",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C],2.0634,0.947685118187,2.4984052892718
199707,"O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)N[C@@H]1CCc2c(O)cccc21
",[O][=C][Branch2][Ring1][Ring2][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][C][C][C][C][Ring1][Branch1][N][C@@H1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2],1.6917,0.663611878623,4.33659009316457
34104,"COc1ccc(S(=O)(=O)NCC2CC[NH+](Cc3ccsc3)CC2)cc1F
",[C][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1][F],1.6692,0.750806465237,3.43549019632437
241949,"Cc1ccsc1CNC(=O)[C@@]1(C)COC[C@H]1[NH3+]
",[C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][O][C][C@H1][Ring1][=Branch1][NH3+1],0.31972,0.835406036578,4.16155067593685
42375,"COc1ccc(C(=O)N=c2c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][=C][C][Branch1][Ring1][C][#N][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=Ring1][N][N][Ring2][Ring1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=C][O][C],3.1685,0.429220280422,2.81261398931336
239257,"COC(OC)c1csc(N2CCCC2)n1
",[C][O][C][Branch1][Ring1][O][C][C][=C][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2],2.0347,0.742087086154,2.63340539071805
141429,"N#Cc1c([O-])nc(SCc2nc3ccccc3c(=O)[nH]2)nc1-c1ccccc1
",[N][#C][C][=C][Branch1][C][O-1][N][=C][Branch2][Ring1][Ring2][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][N][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.61768,0.421588536046,2.80789130534642
143414,"COC(=O)c1nn(C[C@@H](O)COc2cc(C)cc(C)c2)c2c1CCCC2
",[C][O][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C][C][C][C][Ring1][=Branch1],2.60524,0.801465629628,2.89407165416595
27842,"O=C([C@H]1CC[C@@H]2CCCC[C@H]2C1)N1CCC(O)(C(F)(F)F)CC1
",[O][=C][Branch1][#C][C@H1][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O],3.5087,0.779526025212,3.58826466481255
156045,"Cc1cnn(C[C@H]2CCCCN2C(=O)c2cc3ccccc3[nH]2)c1
",[C][C][C][=N][N][Branch2][Ring1][O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Ring2][Ring1][#Branch1],3.36772,0.788287460487,2.82628862216212
95802,"CCn1c(SCC(N)=O)nc2scc(-c3ccc(Cl)cc3)c2c1=O
",[C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring2][Ring1][Branch1][=O],3.3757,0.533670851234,2.2625549624286
197319,"COc1cc2c(cc1C[NH2+]C[C@H]1CCc3nncn3C1)O[C@@H](C)C2
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][NH2+1][C][C@H1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring2],0.9361,0.899514016818,4.39960509074472
94625,"CCc1cc(=O)[nH]c(-c2ccc(NCCc3nc(C(C)(C)C)cs3)nc2)n1
",[C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2][N][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2],3.8029,0.655701737617,2.8560994436194
17674,"C[C@H](Oc1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1)C(=O)[O-]
",[C][C@H1][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][#C][/C][=N][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S][C][=Branch1][C][=O][O-1],3.2612,0.774077640471,3.02463878623979
100038,"O=C(N/N=C\c1cccnc1)c1ccc(COc2ccc(Cl)cc2)cc1
",[O][=C][Branch1][N][N][/N][=C][\C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C],4.0779,0.508955221687,1.91305560282398
193435,"O=C([C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1)N1CCOC[C@@H]1C1CC1
",[O][=C][Branch2][Ring1][Ring2][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1],3.7343,0.815000026683,3.49809078934805
170565,"CNC(=O)c1ccc(C[NH2+]C2CCCCCCC2)cc1
",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH2+1][C][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring1][S],2.2225,0.871650128998,2.94160598106783
166392,"C[C@H]1CCC[C@@H](NC(=O)C[NH+](C)CC2CC[NH2+]CC2)[C@@H]1C
",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C@@H1][Ring2][Ring1][Ring1][C],-0.5846,0.650348715456,5.53409543869143
115061,"Cc1cc(CN2CCN(C(=O)CCCOc3ccccc3C)CC2)no1
",[C][C][=C][C][Branch2][Ring1][#C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][=Branch2],2.79484,0.708934605888,2.11536979715597
214038,"Clc1ccnc(CSc2nnc3n2CCCCC3)c1
",[Cl][C][=C][C][=N][C][Branch1][P][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C],3.3452,0.799365231183,2.45976625121683
96007,"Cc1ccc(N(C)C(=O)[C@H]2CCO[C@@H]2C)c(C)c1
",[C][C][=C][C][=C][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][Branch1][C][C][=C][Ring1][P],2.69124,0.800398286637,3.26422538935572
16039,"C[C@H](Nc1ncnc(Sc2ccc(Cl)cc2)c1N)c1ccccc1
",[C][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][=N][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],5.0365,0.601288830804,2.62930243009332
241865,"CCOc1ccccc1OCCN1CCc2sccc2C1
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],3.5839,0.793794525366,2.0608240174545
33787,"CCCSc1nnc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)s1
",[C][C][C][S][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][S][Ring2][Ring1][Ring2],4.71644,0.527174631818,2.82768552525903
139037,"CC(C)(C(=O)c1cncc2ccccc12)N1CCOCC1
",[C][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],2.5283,0.811028202991,2.45639977427832
31981,"Cc1c(C(=O)N[C@H]2C=CCCC2)cnn1C(C)C
",[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C@H1][C][=C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][=C][C][Branch1][C][C][C],2.61092,0.83210038971,3.27936280460358
178953,"CC(C)[C@H](NCC(=O)Nc1ccc(Br)cc1)c1cccnc1
",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],3.7695,0.798309377263,2.46403635366443
138147,"[NH3+][C@H]1CCC[C@@H]1CC[S@@](=O)c1ccc2c(c1)CCC2
",[NH3+1][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][S@@][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],2.0836,0.904069894376,4.27856081962897
95565,"Clc1cc2c(c(CSc3nncn3CCc3ccccn3)c1)OCOC2
",[Cl][C][=C][C][=C][Branch2][Ring1][N][C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][O][C][O][C][Ring2][Ring1][#Branch1],3.728,0.582380340021,2.74221390504808
55045,"CC(C)CC(=O)N1CCN(c2cccc[nH+]2)CC1
",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N],1.1954,0.815618573557,3.25213307305074
143364,"CCc1ocnc1C(=O)Nc1ccn(-c2ccc(Cl)cc2Cl)n1
",[C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=Ring1][=N],3.9818,0.744730884229,2.62312178480815
195511,"CCOC(=O)c1c(NC(=O)N/N=C\CC(C)C)sc2c1CCC2
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][/N][=C][\C][C][Branch1][C][C][C][S][C][=C][Ring1][#C][C][C][C][Ring1][Branch1],3.5669,0.461524684879,2.64196789797383
49578,"Cc1cc([NH+]2CCCC[C@@H]2C)cc(C(=O)[O-])c1N
",[C][C][=C][C][Branch1][#Branch2][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][S][N],0.02952,0.745850388949,5.11911549924583
154792,"O=C([O-])CCc1cc2n(n1)CCN(Cc1ccc3[nH]ccc3c1)C2
",[O][=C][Branch1][C][O-1][C][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][#C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][P],1.0627,0.771900854063,3.00612643036364
122533,"COc1ccccc1[C@@H]1CCCN1C(=O)C[NH+](C)[C@@H]1CCS(=O)(=O)C1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.0605,0.821272163881,4.14947364175162
208321,"O=C(c1ccccc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1
",[O][=C][Branch2][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][C][C][Ring1][Branch1],3.2249,0.579866129113,2.88234245047525
219303,"N#Cc1ccc(CNCC(=O)NCCc2ccccc2)cc1
",[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],2.00678,0.824601279629,1.79455917449445
244912,"CC(C)(C)[C@H](NCc1cc(=O)n2nccc2[nH]1)c1cccs1
",[C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][C][=C][C][=Branch1][C][=O][N][N][=C][C][=C][Ring1][Branch1][NH1][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1],2.9611,0.770278285882,3.5398735745081
136443,"CCn1ncc(C[NH2+]C(C)C)c1C(F)(F)F
",[C][C][N][N][=C][C][Branch1][Branch2][C][NH2+1][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F],1.3936,0.850879719982,3.75229902479888
204864,"Clc1cccc(-c2cc(Br)ccn2)n1
",[Cl][C][=C][C][=C][C][Branch1][N][C][=C][C][Branch1][C][Br][=C][C][=N][Ring1][#Branch1][=N][Ring1][=N],3.5595,0.72207079801,2.33842866261521
139382,"C[C@H]1CN(Cc2ccc(C[NH2+]Cc3c(F)cccc3Cl)cc2)C[C@@H](C)O1
",[C][C@H1][C][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][NH2+1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=Branch2],3.3519,0.820373379181,3.64191713113371
44099,"CCOC1CCN(C(=O)C(=O)Nc2ccc3c(c2)C(=O)CCC3)CC1
",[C][C][O][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1],2.1716,0.855643141817,2.37987702165877
194015,"O=C(Cc1ccc(F)c(F)c1)NCCN1CCOCC1
",[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][N][C][C][O][C][C][Ring1][=Branch1],0.9557,0.888064692279,1.92830850794204
74954,"O=C(CCn1cccn1)N1CCSCC1
",[O][=C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][S][C][C][Ring1][=Branch1],0.8486,0.777169434053,2.41405794397874
695,"Cc1ccccc1Nc1nc(N)nc(COc2ccc(F)c(Cl)c2)n1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring1][P],3.87732,0.695418990634,2.1822417020488
25203,"CC[NH+](CC)C1([C@@H](N)Cc2ccc(F)cc2F)CCCC1
",[C][C][NH1+1][Branch1][Ring1][C][C][C][Branch2][Ring1][C][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][S],2.0721,0.830807610968,4.07550796456108
26252,"CCOC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
",[C][C][O][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.0984,0.739071828552,1.84260563835845
67153,"CCOC(=O)[C@@H]1CCC[NH+](Cc2c(O)cc(C)c3c2O/C(=C\c2ccc(N(C)C)cc2)C3=O)C1
",[C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Branch2][Ring2][Branch2][C][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][/C][=Branch1][P][=C][\C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][#C][=O][C][Ring2][Ring1][=N],2.74082,0.50193446102,4.28495756656927
111483,"O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1
",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][Ring1][=C][C][C][Ring2][Ring1][=Branch1],5.0472,0.470695008435,2.16032483631584
196441,"CCC(CC)[NH2+]CCc1nncn1C1CC1
",[C][C][C][Branch1][Ring1][C][C][NH2+1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1],0.9075,0.75783221403,3.98674847534833
244287,"Cc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc(F)cc4F)CC3)nn2)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][S][N][=N][Ring2][Ring1][=Branch1][N][=Ring2][Ring1][N],2.51974,0.677354700287,2.33421220107094
100457,"C[C@]12CCC[C@@H]1[C@@H]1CC(=O)[C@H]3CC(=O)CC[C@]3(C)[C@@H]1CC2
",[C][C@][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][=N][C][C][Ring2][Ring1][Ring2],4.1673,0.644168464263,4.16088210608424
188821,"Cc1ccc(C(=O)C[C@]2(O)C(=O)N(C)c3ccc(Br)cc32)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C@][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],3.50294,0.800836881337,2.77679836011648
245882,"O[C@H]([C@H]1CCCc2cccnc21)[C@H]1CC=CCC1
",[O][C@H1][Branch1][#C][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C@H1][C][C][=C][C][C][Ring1][=Branch1],3.2187,0.796573832071,3.81455306275081
54266,"CCCN/C(N)=[NH+]/CC[C@@H](C)SC
",[C][C][C][N][/C][Branch1][C][N][=NH1+1][/C][C][C@@H1][Branch1][C][C][S][C],-0.4771,0.420429677991,4.59602282092818
197423,"Cc1ccc(-n2ccn3c(SCC(=O)Nc4cccc(F)c4)nnc3c2=O)cc1C
",[C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=C][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][N][=C][Ring1][P][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N][C],3.36694,0.488512722507,2.39147312776081
3234,"CN(C[C@@H]1CC[NH+](C)C1)C(=O)N[C@@H](Cc1ccccc1)C1CC1
",[C][N][Branch1][N][C][C@@H1][C][C][NH1+1][Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],1.1837,0.822528594264,4.25410283788948
129429,"Cn1c(CN2CCSCC2)cc(=O)c(O)c1CN1CCN(S(C)(=O)=O)CC1
",[C][N][C][Branch1][#Branch2][C][N][C][C][S][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][#C][C][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2],-0.2831,0.730812455188,2.91206873106879
178005,"Cc1ccc(CCNC(=O)C(=O)Nc2ccc(F)c(-n3nnnc3C)c2)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][N],2.02406,0.645871860963,2.36392304117935
178265,"O=C(NCC[NH+]1CCCCC1)NNc1ccccc1Cl
",[O][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],1.0349,0.622326623414,3.5717468298742
116731,"CS(=O)(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)N2CC=CC2)C1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][NH2+1][C][C@@][Ring1][Branch1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][C][Ring1][#C],-2.1604,0.623782578985,4.97983192901444
229081,"O=C(N[C@H]1C[C@@H]2CCCc3cccc1c32)N1CCN(CC(F)F)CC1
",[O][=C][Branch2][Ring1][Ring2][N][C@H1][C][C@@H1][C][C][C][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2],3.1436,0.897573926103,3.38506335809618
89440,"CCOC(=O)C1=C(Cn2cnc3ccccc3c2=O)NC(=O)N[C@H]1c1ccccc1
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=Branch1][C][=O][N][C@H1][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2678,0.636687555453,2.77210697843394
35858,"CC1CCN(C(=O)NCC2(c3ccc(Cl)cc3)CC2)CC1
",[C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2],3.8131,0.876767870891,2.18977452004104
48830,"CC(C)OC(=O)[C@@H](C)CNC(=O)/C(C#N)=C\c1ccco1
",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][=C][C][=C][O][Ring1][Branch1],1.89048,0.49345886146,3.04235235936772
94205,"Cc1ccc(S(=O)(=O)CCCOc2cc(C)n(C)n2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],2.27974,0.769637253346,2.28143698913244
142958,"CC(C)SSC(=O)N1CCC[C@@H]1C(=O)[O-]
",[C][C][Branch1][C][C][S][S][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1],1.1105,0.709328595563,4.11383003587712
204224,"C[C@H]1C[C@@H]1C(=O)NCC1(c2ccc(F)cc2F)CC1
",[C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O],2.7686,0.885708221718,3.07602045458432
217315,"CC[C@H]1CC[C@](CC(C)(C)O)(C(=O)[O-])C1
",[C][C][C@H1][C][C][C@][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=N],1.0938,0.770250479732,4.14491284427375
7840,"CC(=O)N1CCc2[nH]c3ccc(C(=O)N4CCCC4)cc3c2C1
",[C][C][=Branch1][C][=O][N][C][C][C][NH1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=Ring1][S][C][Ring2][Ring1][Ring2],2.3085,0.87978257595,2.23130480793887
201751,"CCN(Cc1cccs1)C(=O)c1ccc(-n2cnc3ccccc32)cc1
",[C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C],4.7493,0.49169152139,2.13767301173087
116082,"N#CCN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
",[N][#C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1],2.21568,0.797934742674,2.51615744002699
211915,"CN(Cc1ccccc1)c1[nH+]cccc1CNC(=O)c1ccncc1F
",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F],2.6012,0.740553305411,3.00062087407905
78403,"Cc1ccccc1NC(=O)N1C[C@H](C)Sc2ccccc21
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],4.52772,0.80197730804,2.56404438365922
82133,"CCO[C@@H]1CCCN(C(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)C1
",[C][C][O][C@@H1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2],3.16116,0.621944231015,2.99551381163513
199306,"Cc1cccc(C)c1OCCC[NH2+]C1(C(N)=O)CCCCC1
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][C][NH2+1][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][=Branch2],1.82394,0.759719877289,3.28952037951926
207378,"COC(=O)C1=C(N)OC2=C(CC(=O)C(C)(C)C2)[C@@]12C(=O)Nc1ccccc12
",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][Branch1][S][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C@@][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],1.8932,0.737711532134,4.09412669827133
244724,"Nc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)[O-]
",[N][C][=C][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1],-0.6575,0.459012203992,3.14026196495776
128024,"CCO[C@H](NC(=O)c1ccccc1)c1cccc2ccccc12
",[C][C][O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.3049,0.684041380197,2.46016683930077
190151,"CCn1c(C)c(C(=O)NC2(C(N)=O)CCCC2)c2cc(OC)ccc21
",[C][C][N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][Branch2][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring2][Ring1][#Branch1],2.50612,0.873295811069,2.50072548366828
15924,"COc1cc2c(cc1OC)[C@H](c1ccccc1)N(S(=O)(=O)c1ccc(F)cc1)CC2
",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2],4.1793,0.589097631086,2.55671393623674
38517,"CCn1cc(NC(=O)c2c(F)ccc(N)c2F)ccc1=O
",[C][C][N][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][N][=C][Ring1][Branch2][F][C][=C][C][Ring2][Ring1][C][=O],1.9809,0.853988954263,2.36656993622164
174202,"C[C@H]1CCCC[NH+]1CCCNC(=O)C(=O)NCC#N
",[C][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][#N],-1.41022,0.343658215717,4.56360870695348
18210,"COc1ccc(CCNC(=O)C2CN(S(C)(=O)=O)C2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O][C],0.2539,0.78643085019,2.0187735198721
233050,"CC[NH+]1CCC[C@H]1CN(C)CC(N)=O
",[C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][Branch1][C][N][=O],-1.5293,0.599259746725,5.05705657400843
106863,"C=CC[NH+](Cc1cc(C)cc(C)c1)[C@@H]1CCS(=O)(=O)C1
",[C][=C][C][NH1+1][Branch1][S][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.06144,0.836062225311,4.51257123898929
237801,"Nn1c(SCc2c(F)cccc2Cl)nnc1-c1ccc(Cl)cc1
",[N][N][C][Branch1][#C][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][N][=C][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.3971,0.523940303591,2.13781196232295
163492,"CCn1c(SCC(=O)Nc2cc(C)n[nH]2)nc2ccsc2c1=O
",[C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Ring2][=O],2.24022,0.54556213319,2.81739610433478
161923,"C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)o1
",[C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][O][Ring2][Ring1][Branch1],3.1525,0.813008031551,3.46249474065272
146480,"CCc1nn(C)cc1CNC(=O)Nc1cc(F)cc(OC)c1
",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],2.4519,0.890941219714,2.36215185655624
165035,"O=C(CSc1nnc(-c2cccnc2)o1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
",[O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.5721,0.634753602193,3.10421249793509
49433,"CC[C@H]1Oc2ccc(C)cc2N(CC(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)C1=O
",[C][C][C@H1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][#Branch2][=O],1.56612,0.686966150603,4.38601294370182
23750,"CCc1nn(C)cc1CNc1ccc(NC(C)=O)c(OC)c1
",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][N],2.5616,0.858469085716,2.31254857786772
245265,"CC(=O)c1ccc(OCC(=O)Oc2ccc(C)cc2Br)cc1
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br][C][=C][Ring2][Ring1][Ring1],3.94452,0.44313835311,1.85761162957011
3295,"Cc1c(C(=O)/C=C/c2cnn(C)c2)nnn1-c1ccccc1
",[C][C][=C][Branch1][P][C][=Branch1][C][=O][/C][=C][/C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.20532,0.547740503313,2.43002665389006
243284,"Cc1ccc(C)c(NC(=O)CS[C@H]2N=N[C@@H]([C@@H]([NH3+])CC3=c4ccccc4=[NH+]C3)O2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][S][C@H1][N][=N][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][O][Ring1][P][=C][Ring2][Ring1][=N],-0.36746,0.584439769491,5.0984504786914
133554,"Br[C@H]1c2ccccc2CCC[C@H]1Cc1nccs1
",[Br][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C@H1][Ring1][O][C][C][=N][C][=C][S][Ring1][Branch1],4.7743,0.547692795873,3.27911045792596
28225,"Cc1csc(CSCC(=O)N(C)[C@H]2CCCc3ccccc32)n1
",[C][C][=C][S][C][Branch2][Ring1][#Branch2][C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][=Branch1],4.22072,0.780100098484,2.93496801871837
208048,"CC(C)c1ocnc1C(=O)N(C)[C@@H](C)c1ccc([S@](C)=O)cc1
",[C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2],3.3686,0.824759718603,3.60458954998021
81393,"C[C@H]1[C@@H]([NH3+])CCN(Cc2ccccc2Cl)[C@@H]1C
",[C][C@H1][C@@H1][Branch1][C][NH3+1][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C@@H1][Ring1][#C][C],2.1808,0.863425103368,3.83274048145341
184658,"CCc1cccc(NC(=O)C(=O)N[C@@H](Cn2cncn2)c2ccccc2)c1
",[C][C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],2.3367,0.658825621153,2.67693376648519
234678,"C[C@@H](CCC(C)(C)C)NC(=O)NC[C@H]1CCC[NH+](C)C1
",[C][C@@H1][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1],1.4251,0.709678278182,4.54673219364041
2715,"C[C@@H](C[NH2+]Cc1cc[nH]c1)c1ccc(F)c(F)c1
",[C][C@@H1][Branch1][O][C][NH2+1][C][C][C][=C][NH1][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],2.16,0.818837770124,3.96876736568955
177106,"CCc1nnsc1C(=O)N1CCC[NH+](Cc2ccccc2C)CC1
",[C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C],1.33992,0.919791115968,3.91896731303647
249376,"CC(C)C[NH+](C1CC1)[C@H]1CCC(C)(C)[C@@H]1O
",[C][C][Branch1][C][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][O],1.2392,0.749332666273,5.18999197982441
90210,"Cc1nc(-c2cccnc2)sc1[C@H](C)[NH2+]CC1(C2CC2)CCC1
",[C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=Ring1][O][C@H1][Branch1][C][C][NH2+1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][#Branch1],3.71822,0.853193668128,3.88332095040207
225729,"CCOC[C@H]1CCN(C(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)C1
",[C][C][O][C][C@H1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][#Branch2][C][Branch1][C][C][=O][C][Ring2][Ring1][Branch1],2.8356,0.820910867178,3.31203342851871
204644,"NC(=S)N1N=C(c2ccccc2Cl)C[C@H]1c1cccs1
",[N][C][=Branch1][C][=S][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C@H1][Ring1][N][C][=C][C][=C][S][Ring1][Branch1],3.7962,0.829579947839,2.93137271246464
163744,"C[C@H]1OCC[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1Br
",[C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Br],2.8255,0.473529041913,3.28748116905922
72865,"CSc1cccc(NC(=O)CSc2cc(-c3ccccn3)nc(C)n2)c1
",[C][S][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][=N][=C][Ring2][Ring1][Branch2],4.29972,0.485478512428,2.33243133561751
9715,"Cc1cnc2c(c1)nc(CCl)n2[C@@H]1CCCC[C@@H]1C
",[C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][C][Cl][N][Ring1][Branch2][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C],4.22972,0.73846718996,3.30308606544405
28815,"CC(=O)N1CCN(c2cc(CC[C@H]3CCC[NH2+]3)ncn2)CC1
",[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch2][C][C][C@H1][C][C][C][NH2+1][Ring1][Branch1][=N][C][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1],-0.1965,0.864213366204,3.87216416849073
109512,"CC[NH2+][C@H]1CCCC[C@@H](Cc2ccc(O)cc2)C1
",[C][C][NH2+1][C@H1][C][C][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#C],2.4669,0.788621272257,3.80132237039666
99613,"O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)Nc1cc2ccccc2oc1=O)c1ccc(Cl)cc1
",[O][=C][Branch2][Ring2][Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],5.2138,0.376370261742,2.91665763858468
20766,"Cc1cc([O-])nc(SCC(=O)N[C@H]2N=C3CCCC[C@@H]3S2)n1
",[C][C][=C][C][Branch1][C][O-1][=N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C@H1][N][=C][C][C][C][C][C@@H1][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring2][Ring1][Branch1],1.48092,0.667476526414,4.39278795163376
33466,"COc1cccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CC2)c1O
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2][O],0.9343,0.705348296241,2.51439123098997
230283,"Cc1ccccc1OCC(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],3.15742,0.90565337716,2.7162381533343
205457,"CCCCN(C)[C@]1(C[NH3+])CSCCC1(C)C
",[C][C][C][C][N][Branch1][C][C][C@][Branch1][Ring1][C][NH3+1][C][S][C][C][C][Ring1][Branch2][Branch1][C][C][C],1.8621,0.806596838428,4.48156925646447
8116,"Cc1cccc(NC(=O)N[C@@H]2CCC[NH+](C)C2)c1Cl
",[C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][P][Cl],1.44702,0.762968983935,4.06083918590849
156827,"Cc1nn(C)c(Cl)c1CNC[C@@H](c1ccc(F)cc1)N1CCOCC1
",[C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],2.68412,0.849613683664,2.83685723233977
63522,"O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(O)c(Cl)c2)CC1
",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][S],3.5365,0.8606200443,1.80225253628499
62023,"C[C@@H]1C[C@@H](C)CN(c2cc(SCC(=O)Nc3ccccc3Br)ncn2)C1
",[C][C@@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][N][C][=C][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][C][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch2],4.4522,0.531594288862,3.11462752614411
217424,"CC[C@H](C)NC(=O)[C@@H](C)NC(=O)N[C@@H]1C[C@@H]1c1ccccc1
",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1449,0.756025346459,3.156541345536
54265,"CCOc1ccc([C@@H](C[NH3+])N2CCC(CC)(CC)C2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C@@H1][Branch1][Ring1][C][NH3+1][N][C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C],2.8804,0.832295025247,3.44991461833979
198333,"CS(=O)(=O)N1CCC[C@H](CCc2cccc(C(F)(F)F)c2)C1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][C],3.3096,0.831564786438,2.59559565887535
60757,"O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1cccc2cnccc12
",[O][=C][Branch2][Ring1][Branch1][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.0972,0.601878604999,2.05157640000745
117497,"CS(=O)(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCC(C(F)(F)F)CC3)ccc21
",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1],1.2894,0.799923596323,4.12141073753909
139835,"CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CSc2cccs2)C1
",[C][O][C@@H1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][=C][C][=Branch1][C][=O][C][S][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][P],0.206,0.745051532594,3.76152713946437
215533,"CCOc1cccc(CC(=O)NCc2cn(C)nc2CC)c1
",[C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1],2.2401,0.855118956829,2.21365859291877
116876,"O=C(NNC(=O)Nc1cccc(F)c1)Nc1ccc(OC(F)F)cc1
",[O][=C][Branch2][Ring1][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],3.2853,0.624380035624,2.05826728013269
102902,"Cc1occc1-c1nnc(SCc2coc(-c3ccccc3)n2)n1C
",[C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][Ring2][Ring1][C][C],4.33082,0.477184905852,2.43853574618718
82792,"CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2nc(-c3ccccc3)nn21
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][Ring1][#C],2.8658,0.683078282617,2.97627300874442
128705,"Cc1cccc(-c2cc(=O)[nH]c(Nc3cc(F)c(F)c(F)c3)n2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][=N][Ring1][P][=C][Ring2][Ring1][#Branch1],3.90622,0.691994732315,2.46599422764099
121620,"Cn1c(SCc2ccc3c(c2)OCO3)nc2c(sc(=S)n2-c2ccc(Cl)cc2)c1=O
",[C][N][C][Branch2][Ring1][C][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][=C][Branch2][Ring1][Ring2][S][C][=Branch1][C][=S][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][N][=O],5.18959,0.221146467521,2.61216973935715
81472,"NC(=O)CN1CCN(C(=O)[C@H]2CCCO[C@H]2c2ccccc2)CC1
",[N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][O][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],0.7838,0.899267127083,2.94994718343463
106429,"CC[C@@H](C)CN(CC)C(=O)[C@@H]1CC[C@H](C[NH3+])O1
",[C][C][C@@H1][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][Ring1][C][NH3+1][O][Ring1][#Branch1],0.6705,0.758541509611,4.31968409491673
229964,"Cc1ccc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)cc1F
",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][C][F],1.11452,0.916454633335,4.41554501415323
164634,"CCc1onc(C)c1NC(=O)N1CCN([C@H](C)CC(=O)OC)CC1
",[C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C][Ring1][=N],1.64652,0.8283357474,3.09400370707721
145875,"CSCC[C@](C)(O)CNC(=O)Cc1ccccc1Cl
",[C][S][C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.5028,0.812419501784,2.774273907935
243261,"Cc1cc(C(=O)NCC(=O)N(C)Cc2ccco2)nn1C
",[C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring2][Ring1][Ring1][C],0.70992,0.894390612718,2.34956245332341
95996,"Cc1cc(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c(C)o1
",[C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][Branch1][C][C][O][Ring2][Ring1][Ring2],2.74814,0.862064268238,2.85893220123764
34568,"CCCn1c(SCC(=O)N(C)C2(C#N)CCCCC2)nc2ccccc2c1=O
",[C][C][C][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O],3.58348,0.535264259161,2.56364551934621
139771,"COc1ccc(F)c(NC(=O)CSc2nnnn2C2CC2)c1
",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2],1.8865,0.82269295395,2.14254072691381
206794,"CC1=Nc2ncnn2C(=O)[C@@H]1CCC(=O)N[C@H](C)c1ccccc1
",[C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2981,0.914686497376,3.3818217358643
168692,"CC[C@@H](NC(=O)N(C)C[C@H](O)C1CC1)c1ccc(C)c(F)c1
",[C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2],2.99752,0.839854871934,3.20699607232663
213483,"CC(=O)Oc1ccc(/C=C2/N=C(c3cccc(Cl)c3Cl)OC2=O)cc1OC(C)=O
",[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=C][/N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][O][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1][O][C][Branch1][C][C][=O],4.1885,0.391330660538,2.53055011382892
124059,"CCCc1cc(NC(=O)NC(C)(C)c2ccc(F)c(F)c2)n(C)n1
",[C][C][C][C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Branch1],3.7076,0.849919457089,2.57693552588351
153416,"CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1F
",[C][C][O][C][=Branch1][C][=O][C@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@@H1][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.4909,0.322133183975,3.09316213492899
120031,"CC(C)c1n[nH]c([C@H]2CN(C(=O)c3ccc(=O)n(C)n3)CCO2)n1
",[C][C][Branch1][C][C][C][=N][NH1][C][Branch2][Ring1][=C][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][C][O][Ring1][S][=N][Ring2][Ring1][Branch1],0.2355,0.88362642457,3.32391658673486
137325,"C[C@H](NC(=O)NCCOCC(F)(F)F)c1ccc(Cl)s1
",[C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.3406,0.771501786285,2.89195732784926
243076,"COc1cccc(N2CCN(c3ccc(C(C)=O)cc3[N+](=O)[O-])CC2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],3.1326,0.459679549213,1.98172221865228
127807,"COc1ccc(C)cc1NC(=O)c1nnn(-c2ccc(F)cc2)n1
",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N],2.37072,0.795942599473,2.23572579041536
212132,"C[C@H](NC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(F)c(F)c1
",[C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],2.7057,0.831871831124,3.34255588766673
238845,"CNC(=O)[C@H]1CCCCN1C(=O)c1cccc(F)c1
",[C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.5664,0.88908353125,2.28956768933502
9826,"Cc1cc(C)cc(Oc2cc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](O5)[C@@H]4C3=O)cc([N+](=O)[O-])c2)c1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][O][O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N],3.67074,0.42308389999,4.34787127055155
127159,"Cc1nc(-c2cccc(CNC(=O)c3ccc[n+]([O-])c3)c2)n[nH]1
",[C][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][=C][Ring1][P][=N][NH1][Ring2][Ring1][=Branch1],1.34352,0.567308228055,2.50659781493188
100991,"O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1
",[O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][#C],-0.2218,0.627253018786,2.801426554207
183628,"O=C(CCSc1ncc(-c2ccc(F)cc2)o1)Nc1ccccc1F
",[O][=C][Branch2][Ring1][Branch2][C][C][S][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.7407,0.616703727822,2.13680508233049
19946,"CCc1nsc(NCC(=O)NC(C)(C)C)n1
",[C][C][C][=N][S][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=C],1.4271,0.846452431936,2.61087691899771
10728,"CCc1oc2ccccc2c1/C=C/C(=O)N(C)C1CC[NH+](C)CC1
",[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][/C][=C][/C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],2.1439,0.877061215655,3.60772081303979
245108,"Cc1n[nH]c2cc(NC(=O)[C@@H](C)NC(=O)C3CCCCC3)ccc12
",[C][C][=N][NH1][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],2.89482,0.799712750613,2.64825239074648
60400,"C[NH+]1CCN(c2ccc(NC(=O)C(C)(C)c3cccc(C#N)c3)cc2)CC1
",[C][NH1+1][C][C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2],1.80928,0.877048873439,3.20107454483397
142900,"CC[C@H](C)CN(CC)C(=O)[C@H]1CCC[C@H]([NH3+])[C@@H]1C
",[C][C][C@H1][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Branch1][C][NH3+1][C@@H1][Ring1][#Branch1][C],1.9277,0.806184435394,4.32450754738025
38090,"CC[C@H]1C(=O)NCC[NH+]1CC(=O)Nc1cc(Cl)ccc1F
",[C][C][C@H1][C][=Branch1][C][=O][N][C][C][NH1+1][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F],0.2109,0.762358902853,4.22920249301483
187679,"CC[NH2+][C@@]1(C(N)=O)CCC[C@H](N(C)[C@@H]2CCS(=O)(=O)C2)C1
",[C][C][NH2+1][C@@][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C@H1][Branch2][Ring1][C][N][Branch1][C][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring2][Ring1][C],-1.1447,0.704855003144,4.76457364891056
165308,"COc1ccc(/C=C/C(=O)Nc2cc(C)cc(C)c2)cc1S(=O)(=O)NC(C)C
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C],3.65064,0.674231360802,2.24699823292177
123140,"CCn1c(CNC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)n[nH]c1=S
",[C][C][N][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][C][=N][NH1][C][Ring2][Ring1][Branch1][=S],2.72405,0.487932903517,2.75613640975925
179069,"C[C@H](NC(=O)CN1CC[NH+](C)C[C@@H]1C)c1ccc(Cl)cc1Cl
",[C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],1.3894,0.874605351201,4.17288719133317
199008,"COc1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][C],2.924,0.859351917849,1.9454472639229
16019,"C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NNC(=O)c1ccco1
",[C][C@@H1][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1],1.4264,0.657477266476,2.78905558702503
112003,"CC(=O)Nc1ccc(NC(=O)CCc2cnn(-c3ccccc3)c2)cc1
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][=Branch1],3.402,0.702405102985,1.89585841254058
221025,"CC(C)[NH2+]C[C@@H](Cc1cccc(Cl)c1)Cc1nccs1
",[C][C][Branch1][C][C][NH2+1][C][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=N][C][=C][S][Ring1][Branch1],3.1697,0.824293026408,3.6873168420193
181692,"COc1cccc(N2CC[C@@H](CNC(=O)N3CCCC[C@@H]3C)C2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][=Branch1],3.1055,0.910199220912,2.84797527708012
213877,"COc1ccc(Br)cc1CNC(=O)c1cccc2cc[nH]c12
",[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],3.869,0.719285318455,2.09494093960434
190062,"CC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2cccnc2Cl)c1
",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][=C][Ring1][P],4.2632,0.764614617424,2.00949404554119
94557,"Cc1nnnn1-c1ccc(F)c(NC(=O)c2cccc3c2OCO3)c1
",[C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1],2.09082,0.787559416387,2.36611277463818
233836,"COc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)coc2c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][=C][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],3.4071,0.654348375421,2.15391385571956
112894,"CC[C@@H](C)Oc1cccc(NC(=O)C[NH+](C)C)c1
",[C][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][=C][Ring1][=N],0.9469,0.801798392196,3.43023874808867
157649,"CNC(=O)C1CC[NH+]([C@H](C)C(=O)Nc2cc(F)ccc2F)CC1
",[C][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring1],0.3327,0.763808585972,3.80588020653055
225024,"Cc1ccc(-c2noc3ncnc(N4CCC(C(=O)NC(C)C)CC4)c23)cc1
",[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][O][C][=N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][O],3.33422,0.734811022889,2.39133081389343
22381,"COc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2],2.8894,0.833000968987,2.30826174900262
242935,"CCCc1cc(C(=O)NCc2ccncc2)n(C)n1
",[C][C][C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][S],1.6976,0.894665208417,2.18837714865272
94716,"CO[C@@]1(C)C[C@H](N(C)C(=O)CCCn2cncn2)C1(C)C
",[C][O][C@@][Branch1][C][C][C][C@H1][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][P][Branch1][C][C][C],1.7203,0.807527598693,3.84452568162296
216419,"O=C(NC[C@H](O)COc1ccc(F)cc1)c1cnc([C@H]2CCCO2)s1
",[O][=C][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][N][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2],2.3034,0.787222885754,3.18459220425002
139464,"O=C(CCc1cc(Cl)no1)N1[C@H]2CC[C@@H]1Cn1c(nc3ccccc3c1=O)C2
",[O][=C][Branch1][=N][C][C][C][=C][C][Branch1][C][Cl][=N][O][Ring1][=Branch1][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring1][P],2.5864,0.675228450149,4.22890742952737
150469,"Cc1ccc2ncc(C[NH+]3CCCC[C@@H]3c3cccn3C)n2c1
",[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1],2.29132,0.790784744867,4.46797723932505
122078,"CC(C)(C)Oc1cc(C(=O)N2CCO[C@@H](c3ccccc3Cl)C2)ccn1
",[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][=C][C][=N][Ring2][Ring1][Branch1],4.126,0.779402021074,2.89473740759061
46099,"CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2ccccc2)cc1
",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][/C][=C][/C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],2.6935,0.593819708443,1.88504887746878
63154,"CC(=O)Nc1ccc2nc(NC(=O)C3(c4ccc(Br)cc4)CC3)sc2c1
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][S][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],4.6875,0.603244929856,2.25682253477451
99129,"CN(CCOc1ccccc1F)C(=O)CCC1CCCCC1
",[C][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1],4.0234,0.733830916332,2.01625962092302
58108,"Cc1cc(N2CCO[C@@H](c3ccc(F)cc3)C2)ncc1[N+](=O)[O-]
",[C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],3.01522,0.63589066788,2.82300592081627
165992,"C=CCn1nc2c(C)c(C)nc(-c3cccnc3)n2c1=O
",[C][=C][C][N][N][=C][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=C][C][Ring1][P][=O],1.75584,0.691206564731,2.77146552395238
8312,"O=C(OCC(=O)N1CCO[C@H]2CCCC[C@H]21)c1ccc(CO)cc1
",[O][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2],1.5057,0.853487586634,2.90438531052494
37312,"O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)C(F)(F)F
",[O][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],1.7684,0.737080626255,2.08100445236277
85020,"C[C@H](C#N)Oc1ccc(C[NH+](C)CCC2CC2)cc1
",[C][C@H1][Branch1][Ring1][C][#N][O][C][=C][C][=C][Branch1][=N][C][NH1+1][Branch1][C][C][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=C],1.79228,0.816190794154,4.15179796675029
32051,"O=C(Cc1c(F)cccc1Cl)/N=C1/NCCS1
",[O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][/N][=C][/N][C][C][S][Ring1][Branch1],2.2406,0.899905877164,3.11735504337902
88382,"Cc1nc(N2CCN(Cc3c(C)nc4sc(C)cn34)CC2)c2cnn(C)c2n1
",[C][C][=N][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring2][C][C][=C][Branch1][C][C][N][=C][S][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][P][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][O],2.31996,0.530194289045,2.83713023697035
55387,"COCc1cccc(C(=O)Nc2cc(C(=O)N(C)C)ccc2C)c1
",[C][O][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1],3.09552,0.90688462725,1.8200530837103
106049,"COc1ccc(NC(=O)N2CCNC(=O)C2)cc1Cc1ccccc1
",[C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2497,0.899519882784,2.07102046694587
25581,"O=C1c2ccccc2N[C@H](c2ccc(O)c([N+](=O)[O-])c2)N1c1ccncc1
",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring2][C][=C][C][=N][C][=C][Ring1][=Branch1],3.4665,0.53365228951,2.89369696482531
147985,"Cc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C(C)(C)C)cc4)n3)c2C)cc1
",[C][C][=C][C][=C][Branch2][Ring2][#C][N][N][=N][C][Branch2][Ring2][Ring1][C][=N][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=C],4.95244,0.472040888334,2.45075834551221
29924,"Cc1csc([C@@H](C)NC(=O)CCCO)n1
",[C][C][=C][S][C][Branch1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][O][=N][Ring1][=C],1.40122,0.808865824736,2.72652174319419
247106,"O=C([O-])[C@@H](Cc1ccccc1)[P@@](=O)([O-])C[NH+]1CCOCC1
",[O][=C][Branch1][C][O-1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][P@@][=Branch1][C][=O][Branch1][C][O-1][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],-2.1414,0.642283099856,4.94104645291233
108131,"CN(C)[C@@H](C(=O)N1CCC(N2CCOC2=O)CC1)c1ccccc1F
",[C][N][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],1.8716,0.83810425768,2.93410375764545
183815,"CCc1ccc(-c2nc(CC(=O)N(C)[C@@H](C)c3sc(C)nc3C)cs2)cc1
",[C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=N][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],5.20794,0.550266927061,2.93998718660353
222945,"CCN1CCO[C@@H](CNc2cc(C(F)(F)F)ccc2Cl)C1
",[C][C][N][C][C][O][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][Ring2][Ring1][Ring1],3.4914,0.897627712977,2.7236148611128
183760,"CCn1nc(C)c(NC(=O)N2CCO[C@H](c3ccccc3F)C2)c1C
",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][=C][Ring2][Ring1][=Branch1][C],3.26434,0.912594258754,2.85112375764545
83644,"Cc1noc(C)c1C[NH+]1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccoc1)C2
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][NH1+1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][=C],1.20394,0.929768673719,5.30785365972151
50969,"C[C@H](CC1CCCC1)C(=O)NCCc1nc2ccccc2s1
",[C][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],4.1714,0.834888573023,2.67902162041381
191407,"Nc1nc(N2CC(=O)N(CCc3ccccc3)C(=O)C2)ncc1C(=O)NCc1ccccc1
",[N][C][=N][C][Branch2][Ring1][O][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][S][=N][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.4067,0.534039290191,2.41153902110662
207869,"COC(=O)CN1C(=O)c2ccccc2O[C@@H]1c1ccc(OC)cc1
",[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Ring1][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],2.4016,0.807181532457,2.64441415545236
25812,"COc1ccc(Cc2noc([C@H]3CC[NH2+][C@H]3C)n2)cn1
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C@H1][C][C][NH2+1][C@H1][Ring1][Branch1][C][=N][Ring1][O][C][=N][Ring2][Ring1][C],0.5032,0.896726305552,4.18763885895553
84278,"C/C(=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccccc2C)S1)c1ccc([N+](=O)[O-])cc1
",[C][/C][=Branch2][Ring1][=C][=N][/N][=C][/N][C][=Branch1][C][=O][C@@H1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][P][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.24362,0.410676670286,3.21859138937184
207691,"CN(CC1CC1)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1cccnc1
",[C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],1.4694,0.850752606821,3.26580859381059
134820,"O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C],3.6862,0.562184638629,1.98565814335653
153394,"C=CCNC(=O)NC(=O)[C@H](C)Nc1ccc(CC(=O)NC)cc1
",[C][=C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][Ring1][O],0.7873,0.567671915779,2.68312416257451
217731,"N#Cc1csc(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)c1
",[N][#C][C][=C][S][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][O][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Ring2],3.03978,0.930718845185,2.84036392810612
109634,"CC(C)(C(=O)N1CC[NH+](C2CC2)CC1)c1cccc(C#N)c1
",[C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],0.72538,0.909337581984,3.72467241141122
84261,"Cc1ccc([C@@H]2CC(=O)C[C@H](c3ccc(C)cc3)[NH2+]2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][C][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH2+1][Ring1][=C][C][=C][Ring2][Ring1][Ring2],3.01214,0.891564900222,3.73534305004401
75148,"C[C@@H](C[NH3+])CN1CC[NH+](Cc2cn3ccccc3n2)CC1
",[C][C@@H1][Branch1][Ring1][C][NH3+1][C][N][C][C][NH1+1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][Ring1][S],-1.0872,0.7735237071,4.73171617432757
106749,"Cc1ccc(CC(=O)N(C)C2CCN(c3cccc(F)c3)CC2)cn1
",[C][C][=C][C][=C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=N][Ring2][Ring1][Branch2],3.19902,0.844045260116,2.21877799674002
68483,"O=C(NCC1CCCCC1)[C@@H]1CCCN1C(=O)c1cc2scnc2[nH]1
",[O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][S][C][=N][C][=Ring1][Branch1][NH1][Ring1][Branch2],2.9255,0.872141050074,3.12106937558915
105728,"CCOC(=O)c1cccc(NC(=O)c2cc(-c3cccnc3)n(-c3ccccc3)n2)c1
",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][P][=C][Ring2][Ring1][#Branch2],4.3633,0.455556470319,2.11860831898701
100360,"COc1ccc(C[NH2+][C@H](C)c2cccc3ccccc23)cc1O
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O],3.3786,0.744140811713,3.18611627046662
186681,"CCc1ccccc1NC(=O)[C@@H]1CC(=O)NC2=NC(SC)=NC(=O)[C@@H]21
",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Ring1][S][C][=N][C][=Branch1][C][=O][C@@H1][Ring1][=Branch2][Ring1][=C],1.5975,0.864503212049,3.78168396249178
77877,"CSC[C@@H](C)NC(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)cc1
",[C][S][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.35372,0.876013778178,3.03299566195623
108602,"C[C@@H](CC#N)N(C)c1c(F)c(F)nc(F)c1F
",[C][C@@H1][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][F],2.37638,0.608158240707,3.68094657583684
22795,"CNS(=O)(=O)c1cccc(NC(=O)/C=C(/C)C(C)(C)C)c1
",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][S],2.5256,0.83784466886,2.41346180225035
103912,"C[C@H](c1ccncc1)[NH+]1[C@H]2CC[C@@H]1CC(CC(=O)[O-])C2
",[C][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1+1][C@H1][C][C][C@@H1][Ring1][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Ring1][O],0.1085,0.870160617871,6.13008744213367
153345,"O=C1CC[C@H](NC(=O)CCSc2ccnc3cc(Cl)ccc23)CN1
",[O][=C][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][N][Ring2][Ring1][#Branch1],2.7652,0.796674583363,2.94289574113011
64134,"CC(C)(C)[NH2+]Cc1ccn(Cc2cc(F)cc(Br)c2)n1
",[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][C][=C][N][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][=Ring1][=C],2.6949,0.907760928285,3.31643551567116
208356,"Cc1ccc(NC(=O)NC2CC[NH+](C)CC2)s1
",[C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][S][Ring1][S],0.85512,0.731150814021,3.83951850491748
35316,"COc1ccccc1CCN1Cc2cc(NC(=O)c3ccccc3OC)ccc2OCC1=O
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring1][P][O][C][C][Ring2][Ring1][=Branch1][=O],3.9198,0.575495118573,2.25277027616735
154605,"CC(C)Cc1ccc(CNc2cnn(-c3ncccn3)c2)cc1
",[C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][Ring1],3.4729,0.740841804975,2.27229706344456
244409,"COc1ccc([C@H]2SCC(O)=Nc3n[nH]cc32)c(OC)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][C][C@H1][S][C][C][Branch1][C][O][=N][C][=N][NH1][C][=C][Ring1][Branch1][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1],2.8511,0.904562325839,3.76484515288999
208342,"O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(N2CCCC2)cc1
",[O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O],2.48,0.797370691462,2.58825980198815
55014,"CCN(CC#N)CCC(=O)NC1CCCCC1
",[C][C][N][Branch1][Ring2][C][C][#N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],1.67088,0.720783719496,2.30575408184056
50267,"CN(C[C@H](O)C1CC1)C(=O)CN(C)c1ccccc1[N+](=O)[O-]
",[C][N][Branch1][O][C][C@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],1.2603,0.61219298987,3.03096723645031
103464,"Cc1cc(NC(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)c2ncccc2c1
",[C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],3.47822,0.868894474158,3.63748351596448
56243,"C[C@@H](C(=O)NCC(=O)N1CCc2ccccc2C1)c1cccs1
",[C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1],2.5527,0.935727627382,2.70350857815893
88358,"C[NH2+]Cc1ccc(-c2ccc(C)c(C)c2)c(C)c1
",[C][NH2+1][C][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][=C][Ring1][#C],2.97206,0.840894963019,2.74284096445345
60274,"CC(=O)c1cnc2nc(-c3ccncc3)nn2c1/C=C/N(C)C
",[C][C][=Branch1][C][=O][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=Ring1][#C][/C][=C][/N][Branch1][C][C][C],1.9212,0.689451370246,2.88679728776673
178337,"COc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(F)cc2F)c(=O)c3=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][C][N][C][Ring1][Branch1][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][=N],1.4822,0.623409929524,2.42341457893396
65443,"COc1ccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3nnnn32)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][O][C@H1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch2][O][C][=C][Branch1][C][C][N][C][=N][N][=N][N][Ring1][Branch1][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],3.2799,0.57094111407,3.10663558254606
118088,"C[C@@H](CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)[NH+](C)C1CC1
",[C][C@@H1][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C][NH1+1][Branch1][C][C][C][C][C][Ring1][Ring1],-0.0291,0.557119142117,3.9925575888654
77991,"CC(C)n1c([C@H]2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)nn(C)c1=O
",[C][C][Branch1][C][C][N][C][Branch2][Ring2][Ring2][C@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][=Branch2][=O],3.593,0.818134785246,3.03941823586804
10805,"Cc1ccc(C(=O)NCC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],3.25562,0.869347869166,2.11941664197012
147383,"Cc1cc(C(=O)CN2CCOC[C@H]2C#N)c(C)n1CC(F)(F)F
",[C][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][#N][=C][Branch1][C][C][N][Ring1][P][C][C][Branch1][C][F][Branch1][C][F][F],2.07432,0.797177844236,3.37068428309915
163523,"COc1ccc([C@@H]([NH2+]C[C@@H]2CC(=O)Nc3ccccc32)C(C)C)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C@@H1][Branch2][Ring1][Ring2][NH2+1][C][C@@H1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1],3.0817,0.839317825198,3.73157969070723
103224,"CCC(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(C3CCCC3)C2=O)C1
",[C][C][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][C@@][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][C][=O][C][Ring2][Ring1][N],3.3728,0.621198970021,3.42109271046932
887,"O=C1CC[C@@H](NC(=O)COc2ccc(Cl)c(Cl)c2)CN1
",[O][=C][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][N][Ring2][Ring1][Ring1],1.767,0.895747691735,2.59681749268442
207365,"Cn1cnc(S(=O)(=O)NC2(c3ccc(Cl)cc3)CCOCC2)c1
",[C][N][C][=N][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1],2.0577,0.914748663241,2.77680344161289
196436,"Cc1cc(C)n(-c2ccc(C(=O)NC[C@H]3CCCO3)cc2)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][#C][N][=Ring2][Ring1][Branch1],2.39794,0.94320665898,2.44515609843579
205020,"CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)cc1F
",[C][C][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][F],3.5421,0.796603019695,2.09312353268822
111851,"CCC[C@](O)(c1ccccc1)c1cc(C)cc(F)c1
",[C][C][C][C@][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2],4.17012,0.83829923186,2.65399062112022
243557,"C[C@@H](C1CC1)N(C)C(=O)c1csc(C#CCCO)c1
",[C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][#C][C][C][O][=C][Ring1][#Branch2],2.3525,0.859120753828,3.42931680734328
213196,"CCOc1ccccc1OCCOCCOc1ccc([N+](=O)[O-])cc1
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.4679,0.344083832457,1.88729354386895
88486,"Cc1nc([C@H](NC(=O)[C@H]2CSC(=O)N2)c2ccc(Cl)cc2)no1
",[C][C][=N][C][Branch2][Ring1][=C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][=Branch1],2.06202,0.877678969776,3.50216470554425
158796,"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][=N],2.50014,0.63522458324,2.29168471147122
246191,"CCn1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc2c(C)nn(C)c2c1=O
",[C][C][N][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][Ring2][Ring1][#Branch2][=O],1.55982,0.675457008469,2.37431107536738
230091,"CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)c1cc(OC)c(OC)cc1F
",[C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][F],2.8112,0.800505938311,2.89705566880465
174656,"CC(C)[NH+]1C[C@H](C)[C@@H](NCc2ccc3c(c2)OCCCO3)C1
",[C][C][Branch1][C][C][NH1+1][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][Ring2][Ring1][Ring1],1.2491,0.888975682199,4.27409872979471
159866,"CC(C)(C)c1ccc(NC(=O)c2ccc(N3C(=O)CSCC3=O)cc2)cc1
",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][S][C][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],3.8428,0.793490587627,2.17309211568418
24873,"Cc1cc(C(=O)N2CCC[C@@H]2[C@H]2CCC[C@@H]2O)ccc1F
",[C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C@H1][C][C][C][C@@H1][Ring1][Branch1][O][=C][C][=C][Ring2][Ring1][Ring1][F],2.89972,0.902400797524,3.12202759799448
51629,"C[C@H]1CSC(SCc2coc(-c3ccc(F)cc3)n2)=N1
",[C][C@H1][C][S][C][Branch2][Ring1][#Branch1][S][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][=N][Ring2][Ring1][Ring1],4.2052,0.817585235565,3.31574671776968
94669,"CC(C)NC(=O)N(C)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1
",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N],2.8828,0.922157950989,2.78975173113933
115615,"Cn1cc([C@H](O)CNC(=O)Nc2ccc(F)cc2OCC(F)F)cn1
",[C][N][C][=C][Branch2][Ring1][=C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][F][C][=N][Ring2][Ring1][Branch2],2.0582,0.710114013191,2.99789811980503
75955,"CC(C)CNC(=O)N1CCN(Cc2nc3cc(C(=O)NC(C)C)ccc3n2C)CC1
",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][N][C][C][=N][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][N][N][Ring1][#C][C][C][C][Ring2][Ring1][#Branch1],2.1947,0.761442527031,2.33612148408203
132465,"COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccc(F)c4)C3)n2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=N][O][C][Branch2][Ring1][=C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][O][C],3.4612,0.558790406602,2.71717495633994
108247,"OCc1ccc(-c2nccn2C2CC[NH+](C[C@@H]3CCCO3)CC2)o1
",[O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][C][NH1+1][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][N][O][Ring2][Ring1][=Branch1],1.0342,0.870314329008,4.29211615659952
140537,"COC(=O)c1ccc(/C=N/NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][/C][=N][/N][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],2.9953,0.279208183867,2.15264072151148
5973,"NC(=O)c1ccc(C(=O)Oc2cc(F)cc(Br)c2)cn1
",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][=N][Ring1][P],2.3013,0.68828163496,2.23161201916766
7600,"O=C(OCc1ccccn1)c1ccc(COc2ccccc2Cl)o1
",[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][=C],4.264,0.600121802679,2.05087236442958
163762,"COc1ccc(N2C[C@H](C(=O)Nc3n[nH]c(-c4ccccc4OC)n3)CC2=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][Ring1][=N][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N],2.4805,0.649170722683,2.70694794444467
245477,"CS[C@H](C)c1cccc(NC(=O)[C@H]2CSC(=O)N2)c1
",[C][S][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][=C][Ring1][#C],2.8741,0.889821140069,3.37039158068353
114694,"COc1ccccc1N1CCN(C(=O)N[C@@H]2CCc3c(O)cccc32)CC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1],2.9199,0.867932833732,2.62621246471004
104131,"CCn1nc(C)c2nc([C@@H](C)Cl)n(CC3CCOCC3)c21
",[C][C][N][N][=C][Branch1][C][C][C][N][=C][Branch1][=Branch1][C@@H1][Branch1][C][C][Cl][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][#C][Ring2][Ring1][Ring1],3.28752,0.800148203615,3.4071957135158
133689,"CCOc1ccc2cc(C(=O)Nc3cccc(Cl)c3Cl)c(=O)oc2c1
",[C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],4.7508,0.636144611748,2.06018793947335
81276,"CC1CC(NS(=O)(=O)c2ccc(F)cc2Cl)C1
",[C][C][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][Ring1][S],2.5559,0.921022209319,2.15884196645594
230940,"CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1csc([N+](=O)[O-])c1)n2CC(C)C
",[C][C][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][#C][C][=C][S][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][Branch2][N][Ring1][=N][C][C][Branch1][C][C][C],2.9791,0.486001582618,2.84303427784634
113725,"CCc1nnc(CN2CC[NH+](C3CCC(C(C)C)CC3)CC2)o1
",[C][C][C][=N][N][=C][Branch2][Ring1][O][C][N][C][C][NH1+1][Branch1][S][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][C][Ring1][#C][O][Ring2][Ring1][Branch1],1.5473,0.901969654513,3.840871940806
174258,"CC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccccc4)cc3C2=O)cc1
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2],4.4821,0.487827927009,1.89173695084901
210072,"C[C@@H](Nc1nc2ccc(F)cn2n1)C(=O)N(C)C
",[C][C@@H1][Branch2][Ring1][C][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C],0.757,0.88900258764,3.16102147964283
191931,"CC(=O)N1CCN(c2nccnc2[C@@H]2CCC[NH+]2C)CC1
",[C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=N][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][C][Ring2][Ring1][C],-0.5053,0.828953055107,4.21139228081324
17852,"O=C(CNC(=O)Nc1cccc(OCC(F)(F)F)c1)NC1CC1
",[O][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][N][C][C][C][Ring1][Ring1],2.0278,0.749734938156,2.07493757517164
206994,"O=C([C@@H]1CCCN(C2CC[NH+](Cc3ccccc3)CC2)C1)N1CCCCCCC1
",[O][=C][Branch2][Ring1][S][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][N][C][C][C][C][C][C][C][Ring1][Branch2],2.7386,0.840322982529,3.56544509440838
36172,"CN(CCNC(=O)Nc1ccccc1CC(N)=O)c1ccccc1
",[C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9723,0.730706264837,2.02919411620721
175747,"CC(C)[NH2+]Cc1ccn(Cc2nccs2)n1
",[C][C][Branch1][C][C][NH2+1][C][C][C][=C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][N][=Ring1][O],0.8597,0.851249522295,3.69328760578311
176943,"O=S1(=O)CC[C@H](NC(=S)N[C@H]2CCS(=O)(=O)C2)C1
",[O][=S][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][P],-1.1753,0.653869954063,3.45263763425368
105891,"O=C(N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1)c1ccc(F)c(C(F)(F)F)c1
",[O][=C][Branch2][Ring1][#Branch2][N][C@H1][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][O][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O],1.5484,0.774771540096,3.44380849169619
172048,"CC[NH+]1CCN(c2ccc(C(=O)N[C@H](C)C(C)C)cc2)CC1
",[C][C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][C][Ring2][Ring1][Ring2],1.1857,0.86774856993,3.6502102868703
44755,"Cn1ccnc1[C@H](O)[C@H]1CCC[NH+](Cc2cccc(-c3cccnc3)c2)C1
",[C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][O][C@H1][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][Ring1],2.0106,0.732786594079,4.30168575508862
13454,"CC[C@H](C)C(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
",[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][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][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1],4.8885,0.75490761149,2.61548241551751
108536,"COc1cc(Cl)ccc1C(=O)NNC(=O)CC(C)(C)C
",[C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C],2.5458,0.841213443626,2.03464380700247
92424,"CCN1CCO[C@@H](C(=O)N[C@@H](C#N)c2cccc(Cl)c2)C1
",[C][C][N][C][C][O][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1],1.74158,0.926981714853,3.20204697442471
143601,"O=C(c1cc2ccccc2[nH]1)N1CCN(Cc2nc3ccccc3[nH]2)CC1
",[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S],3.0022,0.584686534472,2.16657519260725
233729,"C[NH+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N(c4ccc(F)cc4)C(=O)N=C3[O-])[C@@H]2C1
",[C][NH1+1][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C@][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Ring1][#C][O-1][C@@H1][Ring2][Ring1][N][C][Ring2][Ring1][S],-0.0947,0.516003445322,5.16588303407593
33476,"COC[C@@](C)(O)CNC(=O)C1(c2ccc(F)cc2)CC1
",[C][O][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2],1.3709,0.836654116162,2.87889066118259
18190,"O=S(=O)(c1cccnc1)N1CCC(O)(C(F)(F)F)CC1
",[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O],1.1595,0.900901807225,2.59255938513503
99417,"Cc1ccc(-c2nnco2)cc1NC(=O)N1CCC[C@H](O)C1
",[C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1],2.03362,0.889598259467,2.8270418127215
217190,"CCCCN1CNc2c(c(=O)[nH]c(=O)n2CCc2ccccc2)C1
",[C][C][C][C][N][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2],1.7644,0.853956403674,2.48845153308701
34295,"Cc1ncc(CSCCCC(C)(C)C#N)s1
",[C][C][=N][C][=C][Branch1][#C][C][S][C][C][C][C][Branch1][C][C][Branch1][C][C][C][#N][S][Ring1][#C],4.0147,0.69391418909,2.9262848389847
67528,"C[C@@H](C(=O)Nc1nccs1)N1CCN(C2=[NH+]CC(C)(C)S2)CC1
",[C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=NH1+1][C][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch1][C][C][Ring1][=N],0.0497,0.825491418348,3.86033846519497
69514,"CCS(=O)(=O)C[C@H](C)N(C)C(=O)Nc1cnn(Cc2ccccc2)c1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N],2.2183,0.818516091295,2.88724126361774
76953,"Nc1cc(-c2c[nH]nc2[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)ccn1
",[N][C][=C][C][Branch2][Ring1][P][C][=C][NH1][N][=C][Ring1][Branch1][C@H1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=C][C][=N][Ring2][Ring1][#Branch2],2.6222,0.718216939043,3.12721779015383
98543,"COc1ccccc1[C@@H](C)NC(=O)Cc1csc(-c2ccccc2)n1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O],4.2386,0.692814026817,2.36201776863446
218223,"COC[C@H](NC(=O)[C@H](C)Oc1cccc(Br)c1)C(N)=O
",[C][O][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][N][=O],0.8329,0.77820893705,2.84549650705456
202165,"C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
",[C][NH1+1][Branch1][C][C][C@H1][Branch2][Ring1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5229,0.771615332996,3.40112772521818
10525,"COc1ccc([C@@H](O)[C@@H](C)NC(=O)CN2CCCCCC2=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=Branch1],1.6359,0.835827295055,2.8369621187913
184600,"CCCc1cc(C(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)sc1C
",[C][C][C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][S][C][=Ring1][P][C],1.03632,0.86292032297,3.67189718797504
63019,"Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCCCC3)c(=O)[nH]c12
",[C][C][=C][C][=C][C][C][=C][Branch2][Ring1][O][C@@H1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][=N][=Ring2][Ring1][=Branch2],1.16022,0.668398173318,4.30965958123115
133040,"CCNC(=O)C[NH2+]Cc1csc(C(C)(C)C)n1
",[C][C][N][C][=Branch1][C][=O][C][NH2+1][C][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2],0.6401,0.826873228838,3.69756858852952
241714,"Cc1cc(C)c(NC(=S)N(Cc2cccnc2)Cc2cccnc2)c(C)c1
",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=S][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2],4.80106,0.619381639117,2.27859669110875
212832,"CCN(CC)c1ncnc2c1cnn2CC(=O)Nc1cc(C)ccc1OC
",[C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C],2.62822,0.687779955625,2.39773345171656
154970,"Nc1cccc(Cl)c1SCCOc1ccccc1
",[N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],4.0933,0.489502640689,1.95190477510434
148696,"Cc1cccc(Oc2ccc(Cl)cc2NC(=O)Cn2cc[nH+]c2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][NH1+1][=C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1],3.69502,0.747079519807,2.9139558809131
155842,"C[C@@H]1CN(c2c(F)c(F)nc(F)c2F)CCCO1
",[C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][F][C][C][C][O][Ring1][P],2.2532,0.575669852989,3.27774738231159
231346,"C[C@H](C(=O)Nc1ccc2oc(=O)[nH]c2c1)c1ccsc1
",[C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][=C][S][C][=Ring1][Branch1],2.9248,0.770931399755,2.94756056671565
126863,"C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)C1CCC(C(C)(C)C)CC1
",[C][C@@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2],1.8258,0.785647060154,3.67464859949456
10453,"Cc1cc(C)c(NNC(=O)[C@H](C)OCC(F)(F)F)c(C)c1
",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=C][Ring2][Ring1][Ring2],3.02236,0.813278228286,2.92285298505782
198115,"C[C@@H](C(=O)N(C)Cc1ccc(O)cc1)S(C)(=O)=O
",[C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],0.7837,0.892449456038,2.62152307956267
116387,"COc1ccc2c(c1)[C@H]([NH2+]CCNc1ncccc1C(F)(F)F)CCO2
",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][O][Ring2][Ring1][Branch1],2.6081,0.767673506394,3.67224669759716
51625,"O=C(c1ccc(Cl)cc1F)N1CCN(Cc2cc[nH]n2)CC1
",[O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][N],2.1602,0.945059330775,2.50796511542852
118738,"CC[C@H]1CCCN(C(=O)CC2([NH3+])CCC2)C1
",[C][C][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][C][C][Ring1][Branch1][C][Ring1][=C],1.1897,0.779840411051,3.53910364416979
147248,"O=C([O-])[C@@H]1CCCN(C(=O)c2cc(Br)c[nH]2)C1
",[O][=C][Branch1][C][O-1][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][Ring1][=C],0.3793,0.876446520609,3.28842137125419
181759,"Cc1cc(C)c2nc(SCC(=O)c3ccc4c(c3)OCCO4)c(C#N)cc2c1
",[C][C][=C][C][Branch1][C][C][=C][N][=C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][Ring1][C][#N][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][O],4.46952,0.462466254312,2.52007754466266
161179,"C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCCc3ccncc3)c2)C1
",[C][C@@H1][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2],2.4747,0.825172973801,2.533610651139
50822,"Cc1cc(C)n2nc(CC(=O)O[C@H](C)c3nc4ccccc4n3C)nc2n1
",[C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][N][=C][Ring2][Ring1][Branch1][N][=Ring2][Ring1][#Branch2],2.47474,0.516714970354,3.09985332425536
42722,"CCS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2],4.4434,0.609620721186,2.06486669821225
127969,"CC(C)[C@H](CO)NC(=O)NC12CC3CC(CC(C3)C1)C2
",[C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2.2713,0.74106170445,4.14620013605078
73271,"CNC(=O)CSCc1nc(C)cs1
",[C][N][C][=Branch1][C][=O][C][S][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1],1.43072,0.836091442194,2.44934744231652
54720,"O=C([C@H]1Cc2ccccc2O1)N1CCCC[C@@H]1c1nccs1
",[O][=C][Branch1][=C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1],3.2004,0.84190718869,3.13524627792286
157136,"Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)NC[C@H](C)c1ccsc1
",[C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1],4.21772,0.793699235052,2.6360847433352
173035,"Cc1ccc([C@@H](O)[C@]2(C[NH3+])CCOC2)o1
",[C][C][=C][C][=C][Branch1][S][C@@H1][Branch1][C][O][C@][Branch1][Ring1][C][NH3+1][C][C][O][C][Ring1][#Branch1][O][Ring1][=C],0.27002,0.77317817187,4.48357683413004
24322,"Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@H]2SCCc3ccccc32)c(F)c1
",[C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C@H1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1],2.61222,0.618241776723,3.52337766595415
181838,"Cc1ccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][Branch1][C][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],3.17604,0.487191723919,2.01056529537923
6024,"CO[C@H]1CCC[C@@H](OC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)C1
",[C][O][C@H1][C][C][C][C@@H1][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][=N][C][Ring2][Ring1][=Branch1],2.984,0.837301544491,3.20423055939371
131350,"CN(c1ccccc1)c1ccccc1C(=O)Nc1nccn(C)c1=O
",[C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O],2.8005,0.791557482963,2.20147225459484
180314,"O=C(c1cc(Br)c[nH]1)N1CCc2ccc(Cl)cc2C1
",[O][=C][Branch1][O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O],3.6291,0.824079557331,2.30361048198606
141871,"CN(CCCc1ccccc1)C(=O)c1[nH]ncc1Br
",[C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][Br],2.877,0.912926052043,2.27161048198606
64867,"C[C@@H](NC(=O)CSc1nc2ccccc2n1C)c1ccco1
",[C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1],3.1358,0.725032574135,2.56472313140282
196812,"COc1ccc(OCC(=O)N(C)Cc2ccc(N(C)C)cc2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],2.7986,0.778788094628,1.80770467540219
1050,"Cc1cccc(NC(=O)[C@@H](C)[NH+]2CCC[C@H](c3nncn3C3CC3)C2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][C][C@H1][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][=C][=C][Ring2][Ring1][=Branch2],1.71092,0.865920835838,4.36174249200924
8555,"C#CCN(CC#C)CC(=O)NCc1ccc(OC)cc1
",[C][#C][C][N][Branch1][Ring2][C][C][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],0.8798,0.759396412542,2.42566222396287
43280,"O=C(NCCNc1cccc[nH+]1)c1ccc(Br)c(O)c1
",[O][=C][Branch1][=N][N][C][C][N][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring1][Branch2],1.8107,0.733744297527,3.28719190875176
111413,"CC(=O)NCCc1ccc(C(=O)c2cc3cc(Cl)ccc3o2)cc1
",[C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][C],3.9958,0.688445454739,2.04182669539273
155773,"Cc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][/N][=C][/C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],4.16012,0.364063803954,2.1417414067435
158003,"Cc1cc([C@@H]2CCCN2C(=O)Cc2cn(C)c3ccccc23)no1
",[C][C][=C][C][Branch2][Ring1][=N][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1],3.38092,0.727872767209,2.87803554046122
78522,"Cc1ocnc1C(=O)N1CC[C@]2(CCC[NH+](CCC3CCCCC3)C2)C1
",[C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Ring2][C][C][C][NH1+1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][C],2.46442,0.896791623829,4.86818364991389
150410,"O=S(=O)(N/N=C1\CCCC[C@H]1c1ccccc1)c1ccccc1
",[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][/N][=C][\C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6787,0.846798288498,2.64264881404245
234815,"O=C(CCc1c[nH]c2ccccc12)Nc1ccc(F)cc1OCC(F)F
",[O][=C][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][F],4.5222,0.620745548982,2.2108016308358
87885,"CCc1ccc(CN[C@H](CC)C(=O)Nc2cc(C)on2)s1
",[C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][S][Ring2][Ring1][Ring1],3.11382,0.813895758614,2.9288697682746
197047,"CCCn1cc(N)c(=O)n(C[C@@H]2CN(C)CCO2)c1=O
",[C][C][C][N][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][Ring1][S][=O],-0.6672,0.826240632695,3.18109942575135
113393,"N#Cc1ccc(N2CCC(C(=O)NCc3ccccc3F)CC2)nc1
",[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][P][N][=C][Ring2][Ring1][#Branch1],2.62518,0.927413475871,2.0938973900228
77776,"CC[C@@](C)(NC(=O)CN1CCCOC1=O)c1nc(C)cs1
",[C][C][C@@][Branch1][C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][C][C][O][C][Ring1][=Branch1][=O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1],2.03522,0.907283587084,3.37999417145763
200559,"O=C(NCc1cccnc1OCc1ccccc1)N1CCC[C@@H](O)C1
",[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1],2.3269,0.876346271025,2.54412290562076
84499,"C[NH2+][C@@]1(C(=O)[O-])CCC[C@H](N(C)C2CC[NH+](C)CC2)C1
",[C][NH2+1][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@H1][Branch1][S][N][Branch1][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C],-2.7802,0.615842705147,5.86241263759069
114204,"CC(CO)(CO)NC(=O)Nc1cc(Cl)ccc1OCC(F)(F)F
",[C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F],2.1459,0.630567806656,2.50188933161192
240602,"CC(C)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=N],3.3768,0.922426357827,2.01186636007024
217183,"COc1nc2c(cc1C(=O)NCc1cnc(SC)n1C)CCC2
",[C][O][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][Ring1][S][C][N][Ring1][#Branch1][C][C][C][C][Ring2][Ring1][Ring1],1.9643,0.852534884431,2.7299480569975
205602,"C[C@@H](CCO)C[NH2+]C[C@H]1CN(C)CCO1
",[C][C@@H1][Branch1][Ring2][C][C][O][C][NH2+1][C][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1],-1.1011,0.624799673109,4.59261199896521
23057,"CC(=O)NCCc1cc(C)no1
",[C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1],0.66162,0.733906530955,2.20582967329595
249061,"NC(=O)C[NH+](CC(=O)N1CCC[C@@H](C(F)(F)F)C1)C1CCCC1
",[N][C][=Branch1][C][=O][C][NH1+1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1],0.1001,0.76781401937,4.38973403775051
127231,"O=C([O-])CC1(CSC[C@H]2C[C@H]3CC[C@@H]2C3)CC1
",[O][=C][Branch1][C][O-1][C][C][Branch1][#C][C][S][C][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][=N],2.076,0.730506335386,5.09091657636804
166139,"CCCCN1C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O
",[C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][N][Ring1][Branch1][C@][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][O][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O],2.4758,0.745150366729,4.14280794564369
144968,"C[NH2+][C@@H](CC[C@@H]1CCCCO1)[C@H](C)c1ccccn1
",[C][NH2+1][C@@H1][Branch1][O][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],2.0962,0.85685593839,4.10125200844016
143572,"Cc1ccc2sc(N(CC[NH+](C)C)C(=O)Cc3ccccc3)nc2c1C
",[C][C][=C][C][=C][S][C][Branch2][Ring1][Branch2][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2][C],2.63334,0.723902632235,2.98406426290939
234780,"Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][Ring1][O],2.63112,0.929313934925,2.3260780528588
185028,"Cn1cccc(C(=O)N2CCC(CNC(=O)c3cnc4ccccc4n3)CC2)c1=O
",[C][N][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][N][=O],1.6107,0.717515524637,2.36339621520688
19027,"CC[NH2+][C@@H](c1ccsc1)[C@@H]1CCOC2(CCCC2)C1
",[C][C][NH2+1][C@@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C@@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],3.1119,0.889185609529,4.88565616933044
34696,"CCN(C(=O)Nc1cccnc1-n1cccn1)[C@H](C)c1cccc(OC)c1
",[C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],3.8909,0.695711705116,2.83085161017996
60916,"Cc1nc(C)c(C(=O)N2CSC[C@@H]2C(=O)NC(C)(C)C)o1
",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][S][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][Ring2],1.72124,0.906833535023,3.31409449354933
12380,"COc1cc([C@H]2c3cc4c(cc3O[C@@](C)([NH+]3CCCC3)[C@@H]2C)OCO4)cc(OC)c1OC
",[C][O][C][=C][C][Branch2][Ring2][Ring2][C@H1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][O][C@@][Branch1][C][C][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C@@H1][Ring1][S][C][O][C][O][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C],2.9964,0.760531754773,4.47037481576466
138815,"Cc1csc(N2CCN(CCn3cncn3)CC2)n1
",[C][C][=C][S][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][C],0.86522,0.843136248569,2.41887806440364
174125,"CCCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2
",[C][C][C][C][=N][N][=C][N][Ring1][Branch1][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][#Branch1],4.24524,0.6350171418,3.29724189515531
4699,"CC[NH2+][C@H]([C@@H]1CN2CCC[C@@H]2CO1)[C@@H]1CCCC[C@H]1CC
",[C][C][NH2+1][C@H1][Branch1][=C][C@@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C],2.0179,0.844727432262,4.78528709195959
66232,"Cc1nn(-c2ccc(F)cc2F)c(C)c1C[NH+]1C[C@@H]2CCC[C@H](C1)C2O
",[C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][=C][Ring1][=C][C][NH1+1][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][O],1.94304,0.881427248188,5.19349810316141
176522,"CN1CC2(CCN(Cc3[nH+]ccn3C)CC2)OC1=O
",[C][N][C][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=N][O][C][Ring1][P][=O],0.2558,0.788842367047,4.36422637341823
58310,"O=C(Nc1ccc(-c2ccccc2)cc1)C(=O)N1CC[C@H]([NH+]2CCCC2)C1
",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],1.5717,0.820042110375,3.59109991883333
193037,"CN(C(=O)CSc1nnc(-c2ccncc2)o1)C1CCCCC1
",[C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1],3.0148,0.775444900702,2.34949660420231
147325,"COc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(C(F)(F)F)cc3)sc2c1
",[C][O][C][=C][C][=C][N][=C][Branch2][Ring2][Ring1][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],5.5657,0.394433139371,2.26229513716883
239800,"C[C@@H](NS(=O)(=O)Cc1ccon1)c1cccc(Cl)c1
",[C][C@@H1][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.5086,0.919453500964,2.90646870530019
197622,"N#CCOc1cccc(CC(=O)N2CCC2)c1
",[N][#C][C][O][C][=C][C][=C][C][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][Ring1][=N],1.36378,0.79293310751,1.9525531203021
19751,"COc1ccc(SCCC(=O)Nc2nnc(-c3cc(Cl)sc3Cl)o2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=N][S][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][O][Ring1][N][C][=C][Ring2][Ring1][Branch2],5.2344,0.498266240336,2.5306253314595
189032,"COCCCN1C(=O)c2cccc(N3CC[NH+](Cc4ccc5c(c4)Cc4ccccc4-5)CC3)c2C1=O
",[C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=C][=O],2.7954,0.323208004671,3.33949557100176
55951,"COc1ccc(N2CCN(C(=O)[C@@H](NC(=O)c3cccc(C)c3)C(C)C)CC2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],3.10682,0.786296307026,2.3906787520092
58420,"Cc1cccc(-c2nn3c(=O)cc(N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc3s2)c1
",[C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][=N][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][S],2.77642,0.43924724364,2.45344611904788
11707,"CC(C)c1n[nH]c(/N=C(\[O-])[C@H]2SCCc3ccccc32)n1
",[C][C][Branch1][C][C][C][=N][NH1][C][Branch2][Ring1][Ring2][/N][=C][Branch1][C][\O-1][C@H1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][C],2.349,0.697794351346,4.00912130673614
235381,"CCOC(=O)[C@@H](C)n1cnc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c1=O
",[C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=N][C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][C][C][=Ring1][P][C][Ring2][Ring1][Branch1][=O],3.75966,0.62452343085,2.8124955484289
226233,"CCn1cnnc1-c1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1
",[C][C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C][=C][Ring2][Ring1][Branch2],4.1093,0.626398539786,2.69764151955201
246809,"CC(C)C(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],4.1137,0.859893068375,2.9493888395177
67970,"CC(=O)N1CCC([NH2+]CCOc2ccc(Cl)cc2)CC1
",[C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][NH2+1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P],1.2931,0.842226607329,3.0386534472133
12968,"Cc1cc(C)nc([C@H](C#N)C(=O)c2ccc([N+](=O)[O-])cc2)n1
",[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][Branch1],2.49172,0.486188033192,2.85659796656765
16639,"CC(C)C(=O)N(C)c1nc(-c2ccc3c(c2)CCCN3C(=O)C2CCCC2)cs1
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][Branch2][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][S][Ring2][Ring1][=Branch1],4.8983,0.688107218699,2.57416942433549
56551,"Cc1nn(C)cc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],1.18482,0.74168756844,2.21442013865079
39374,"N#Cc1c2ncn(CC(=O)c3ccc(Br)cc3)c(=O)c2c2n1CCC2
",[N][#C][C][=C][N][=C][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][P][=C][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Branch1],2.66128,0.634427942153,2.8242078992319
107858,"CN(C)CC[NH+]1CCC(NC(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)CC1
",[C][N][Branch1][C][C][C][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1],-0.8522,0.598609174427,4.40655922676781
144427,"O=C1C[C@@H](C(=O)N2CCN(c3nccs3)CC2)CN1Cc1ccccn1
",[O][=C][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],1.2354,0.81833124977,2.8324507790065
33708,"O=C(Nc1cc2c(cc1Cl)OCO2)[C@H]1COc2ccc(F)cc2C1
",[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][O][Ring1][Branch2][C@H1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O],3.3976,0.88459846674,2.72537667758496
1220,"C=CCN1C(=O)/C(=C/c2cccc(C)c2)S/C1=N/c1nnc(C)s1
",[C][=C][C][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][/C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][/C][Ring1][=C][=N][/C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1],3.94494,0.593902942312,2.71875497593572
118033,"[O-]/C(=C\SCc1ccccc1)N1CCc2ccccc21
",[O-1][/C][=Branch1][N][=C][\S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.1417,0.794989974885,2.63821279669522
136189,"O=Cc1cc(OCc2ccccc2)ccc1Br
",[O][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Br],3.8406,0.774831699432,1.77546940758624
98152,"Cc1ccccc1-c1noc(=O)n1CC(=O)Nc1c(C)nn(C)c1C
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C],1.80076,0.786129968419,2.38997431309972
147528,"O=C([O-])Cc1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
",[O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch2],2.0319,0.664123249157,2.20448163454814
189417,"CCC[NH+](CC)[C@H](C)C(=O)Nc1c(Cl)cc(N)cc1Cl
",[C][C][C][NH1+1][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][Cl],2.2174,0.706171740665,4.24652838900908
36992,"CNC(=O)[C@H](C)Sc1nncn1C
",[C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C],0.0417,0.71947042256,2.84602326048862
214658,"CC(C)[C@H]1C[C@@](O)(Cc2nc3ccccc3s2)CCO1
",[C][C][Branch1][C][C][C@H1][C][C@@][Branch1][C][O][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][O][Ring1][P],3.4049,0.923229631121,3.3822253869466
177111,"Cc1ccnc(NNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
",[C][C][=C][C][=N][C][Branch2][Ring1][=N][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][=C][Ring2][Ring1][=Branch1],1.39722,0.815062263057,2.11564306967713
222227,"c1ccc(-c2nnn3c2nc(NCc2cccnc2)c2ccccc23)cc1
",[C][=C][C][=C][Branch2][Ring1][P][C][N][=N][N][C][=Ring1][Branch1][N][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][O],3.9516,0.512206187231,2.27404220115426
140030,"COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCCCC[C@@H]2c2cccn2C)cc1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Branch1],4.6163,0.492446676058,2.8404346441116
111109,"CC(=O)c1ccc(S(=O)(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)cc1
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],3.3048,0.751027675826,2.47965518621688
230812,"O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)c1ccnnc1
",[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=N][N][=C][Ring1][=Branch1],3.3234,0.916340003439,2.29541566487906
113610,"C=C(C)[C@H](O)C1CCC(C)CC1
",[C][=C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1],2.7497,0.625159466458,3.07427732463489
246221,"CC(C)[C@H]1CC[C@H](C)C[C@@]1([NH3+])Cc1nccs1
",[C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C][C@@][Ring1][#Branch1][Branch1][C][NH3+1][C][C][=N][C][=C][S][Ring1][Branch1],2.7585,0.878988831627,4.38856928669073
7898,"Cc1ocnc1CNC(=O)N[C@@H]1CCCC[C@H]1CNC(=O)OC(C)(C)C
",[C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],2.86572,0.737330731457,3.50291084215242
223530,"CSc1nsc(NC(=O)c2cnc(-c3cccs3)s2)n1
",[C][S][C][=N][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2][=N][Ring2][Ring1][C],3.6973,0.713269748276,2.75971049035165
18762,"CC(C)n1cnnc1SCC(=O)N(C)Cc1cnn(C)c1
",[C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1],1.3432,0.761657072329,2.61665237374782
40040,"COc1ccc(C)cc1NC(=O)CSC1=NCCS1
",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][C][S][Ring1][Branch1],2.77812,0.922539544123,2.28505407172964
98097,"Cc1ccccc1C1(C(=O)NCCCc2c(C)noc2C)CCCCC1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][C][C][C][Ring2][Ring1][Ring1],4.55076,0.740282381173,2.44317938551356
230463,"CC(C)NC(=O)CN1CCN(C(=O)NCCCn2cccn2)CC1
",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][P],0.125,0.711617968009,2.23537352797192
95775,"CCC1=C(C)N(C(C)(C)C(=O)[O-])N(C(=O)C(C)C)c2ccccc21
",[C][C][C][=C][Branch1][C][C][N][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],2.5757,0.849530366294,3.42313610069332
17034,"Cc1cc(C)n(CC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=C][C][C][Ring2][Ring1][Ring2][N][=Ring2][Ring1][=N],4.11994,0.626640786077,2.55032760739882
118901,"COc1ccc(CCNCc2cnc(SC)nc2)cc1
",[C][O][C][=C][C][=C][Branch1][P][C][C][N][C][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C],2.5394,0.481180677328,2.06208396515271
178054,"CC[NH+](CC(=O)NC1(C#N)CCCCC1)C[C@H](O)c1ccc(C)cc1
",[C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.2759,0.705208619927,4.06700967677749
162856,"C[C@@H]1CN(Cc2cccc(Cl)n2)CC[NH2+]1
",[C][C@@H1][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][C][NH2+1][Ring1][=C],0.5025,0.760635967539,4.05546946342632
36649,"CC[C@H](NC(=O)N[C@H]1CC[C@H](SC)C1)c1cccs1
",[C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][Ring1][S][C][C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1],3.7825,0.842291265491,3.54921662382477
193208,"CCN1C(=O)N[C@H](c2cccc(F)c2)C2=C1CN(CCC(=O)NCC(C)C)C2=O
",[C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][N][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][=C][=O],2.1705,0.735847490913,3.06659530013289
192365,"CN(Cc1ccncn1)c1ccc(-c2nc(Cc3ccc(F)cc3)no2)cn1
",[C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][=N][C][=N][Ring2][Ring1][Ring1],3.2879,0.501957463014,2.55432330451257
224276,"Cc1nc(NC(=O)c2cc3c([nH]c2=O)CCCC3)sc1-c1ccccc1
",[C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][S][C][=Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.93792,0.713214690933,2.38641841254058
240891,"CCOc1ccc(Br)cc1/C=C/C(=O)NCCC(=O)[O-]
",[C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1],1.1172,0.763890144893,2.58210097021661
210355,"Cc1csc([C@H]2CCC[NH+](Cc3cc(C)oc3C)C2)n1
",[C][C][=C][S][C][Branch2][Ring1][#Branch1][C@H1][C][C][C][NH1+1][Branch1][=N][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1],2.62386,0.939148756916,4.59519461771583
109065,"O=C(CCSc1ccc(F)cc1)NNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-]
",[O][=C][Branch1][#C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],1.1205,0.469074475625,3.21799616636985
223009,"C[C@@H]([NH3+])c1ccc(N(C)CCC(F)(F)F)cc1O
",[C][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][#C][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][O],2.0837,0.877213787101,3.57357578005366
6808,"COc1ccccc1C(C)(C)CNC(=O)c1c(C)nn(C)c1OC
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C],2.45332,0.882499837035,2.46309670931546
12085,"CC[C@@H](CNC(=O)c1ccccc1F)Oc1cccc(F)c1
",[C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.5522,0.864909326693,2.39785397153043
51709,"COC(=O)c1cnn(-c2cccc(C)c2)c1-n1cccc1
",[C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Ring1][N][N][C][=C][C][=C][Ring1][Branch1],2.75802,0.689736958017,2.26555823581679
60478,"CCC(CC)N1C(=O)C2(CCCCC2)NC(=O)C1(C)C
",[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][=N][Branch1][C][C][C],2.6149,0.861064044826,3.41105476374669
184887,"IC[C@@H]1CC[C@@H]2CCCC[C@@H]2C1
",[I][C][C@@H1][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2],4.0279,0.483571079567,3.39068616478502
219974,"O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(OC(F)(F)F)cc1
",[O][=C][Branch2][Ring1][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],3.3239,0.727067926685,2.0298466096113
212185,"C[C@@H](C(=O)Nc1ccc(Cl)cc1)n1ncc(-c2ccc(Cl)cc2)nc1=O
",[C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Ring1][=N][=O],3.8118,0.713737475008,2.57910389863381
924,"O=C(COc1ccc(Br)cc1)NOCc1ccccc1
",[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0759,0.815089448613,1.81591606064343
32157,"C[C@@H](NC(=O)[C@@H](C)[NH+]1CCCC1)c1ccccc1
",[C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.931,0.827326595755,4.04548467460828
108690,"NS(=O)(=O)N1CCc2ccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)cc21
",[N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1],1.9948,0.880902836215,2.99556885647104
102861,"CCCn1c(-c2ccc(SC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
",[C][C][C][N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.7335,0.481148555209,2.3344677018734
61660,"Cc1ccc(C)c(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2],3.18554,0.632390484089,1.95924766901517
141460,"CNS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(SC)cc2)cc1
",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],2.9685,0.605957154896,2.05733222993721
36861,"COC(=O)C(C)(C)[C@H]1CCCN(CN2C(=O)C[C@@](C)(C(C)C)C2=O)C1
",[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2][=O][C][Ring2][Ring1][C],2.2763,0.561949120553,3.69834360285142
193275,"O=C(CCN1CCn2c(nnc2C2CC2)C1)NC1CCCC1
",[O][=C][Branch2][Ring1][#Branch1][C][C][N][C][C][N][C][=Branch1][O][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][N][N][C][C][C][C][C][Ring1][Branch1],1.42,0.902619617382,2.44875316487906
243223,"COc1ccc2c(cnn2CCC(=O)N2CCN(Cc3cccc(C)c3)CC2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][C][C][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][O],3.08782,0.638954493048,2.15895338305969
245539,"C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1
",[C][C@H1][C][C][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],5.5177,0.441580280337,3.17332281852892
213284,"CC1(CNC(=O)c2ncccc2C(F)(F)F)CCC1
",[C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring2][Ring1][C],3.0204,0.908678350513,2.49827518786841
60849,"CS(=O)(=O)c1ccc(Cc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)o2)cc1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],3.2188,0.792018993246,3.70363395440168
148949,"CCc1nc(NC(=O)CCc2nncn2-c2ccccc2)sc1C
",[C][C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring2][Ring1][Branch1][C],3.16592,0.7367535116,2.41649166686627
226746,"Cc1ccc(Cl)cc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)C1CC1
",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1],3.64312,0.621820155595,2.79287722590271
21869,"CCC(=O)N1CC[C@@H](C(=O)N(C[C@@H]2CCCCO2)C(C)C)C1
",[C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][C],2.051,0.784306834667,3.11128317771915
14937,"CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)C1=O
",[C][C][C][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][N][=O],3.28,0.658885333973,3.27406978570178
245159,"CC(C)N1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1ccc(N(C)C)cc1
",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],2.9032,0.879028139091,2.84523334044969
213509,"CCCn1c(S(=O)(=O)Cc2csc(-c3ccc(Cl)cc3)n2)n[nH]c1=O
",[C][C][C][N][C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][=N][NH1][C][Ring2][Ring1][Branch1][=O],2.7322,0.684497688081,2.67414618123159
112128,"CC1(C)CCN(c2nc(C[NH3+])cc3ccccc23)C1
",[C][C][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=N][C][Branch1][Ring1][C][NH3+1][=C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][Ring2][Ring1][C],2.213,0.897477378486,2.99957714865272
113631,"CCc1ccccc1N1Cc2ccc(N)cc2C1
",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Ring1][#Branch2],3.3514,0.797731576789,2.0528858401931
112706,"CCS(=O)(=O)[N-]c1ccc(NC(=O)NC2CCCCC2)cc1C
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][C],3.80412,0.829258743426,3.04245708066614
221406,"CCN(CC)c1nc2sc(C(=O)Nc3cccnc3-n3cccn3)cc2s1
",[C][C][N][Branch1][Ring1][C][C][C][=N][C][S][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][C][=Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1],4.037,0.511314648473,2.73940584349483
208255,"O=S(=O)(Cc1ccccc1Cl)NCC[NH+]1CCN(c2ccccc2F)CC1
",[O][=S][=Branch1][C][=O][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][NH1+1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N],1.3036,0.728649549368,3.26102805974012
62547,"FC(F)(F)c1ccccc1CNCc1cccc(CN2CCOCC2)c1
",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N],3.8274,0.817035399141,2.05347379715597
87960,"C[NH+]1CCN(c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])CC1
",[C][NH1+1][C][C][N][Branch2][Ring2][=Branch1][C][=N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][O],1.3617,0.585055964009,3.3521140535384
148513,"Cc1cc(NC(=O)c2cccc3ccccc23)sn1
",[C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][N][=Ring2][Ring1][C],3.85702,0.742144909249,2.10201845401403
209848,"Cc1cc(C)n2nc(SCC(=O)c3ccc[nH]3)nc2n1
",[C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][=C][S][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][N][=C][Ring1][=C][N][=Ring2][Ring1][Ring1],2.04424,0.589534200336,2.67501215166674
147194,"CC(C)C[C@@H]1NC(=O)C(C)(C)N(Cc2nccs2)C1=O
",[C][C][Branch1][C][C][C][C@@H1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][#C][=O],1.7948,0.927517585234,3.32125476374669
173871,"CCc1nn(C)cc1NC(=O)c1cc(C)cc(Br)c1O
",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O],3.01132,0.894473838885,2.54724656462221
206612,"Cc1ccc2c(c1)N(C(=O)c1cc(C(C)C)[nH]n1)C[C@H](C)O2
",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][N][=Ring1][Branch2][C][C@H1][Branch1][C][C][O][Ring2][Ring1][C],3.26922,0.910208461091,3.07102567148569
227086,"COc1ccccc1C(=O)NC(=S)N(C)C1CCCCC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1],2.9744,0.863285170559,2.10328534142304
56973,"COC(=O)Cc1n[nH]c2c1[C@@H](c1ccc(OC)c(Br)c1)C(C#N)=C(N)O2
",[C][O][C][=Branch1][C][=O][C][C][=N][NH1][C][=C][Ring1][Branch1][C@@H1][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][Ring2][Ring1][C],2.11448,0.730811698568,3.45326717576764
124827,"COC(=O)[C@H]1CCCCC[C@H]1NC(=O)Nc1ccccc1N(C)C
",[C][O][C][=Branch1][C][=O][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C],2.996,0.649547133229,2.9111713036363
62533,"C[C@@H]1CCC[C@@]([C@H](O)[C@@H]2CCc3cccnc32)([NH+](C)C)C1
",[C][C@@H1][C][C][C][C@@][Branch2][Ring1][C][C@H1][Branch1][C][O][C@@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][Ring2],1.5657,0.894198821324,4.78788865903041
119351,"COc1ccc(-c2noc(C[NH2+]C3CCCCC3)n2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1],2.1413,0.918491087598,3.01354213159842
36956,"CCOC(=O)c1nc(Nc2ccsc2C(=O)OC)c2c(C)noc2n1
",[C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][#C][N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2],2.69462,0.680557992813,2.7363707966162
140907,"CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCCCCCC1
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2],2.4261,0.77915224018,2.43683754762948
154169,"CCC1CCC(NC(=O)CNCC(F)(F)F)(C(=O)[O-])CC1
",[C][C][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Ring1],0.3434,0.758121313457,3.16769664241019
100993,"C[C@@H]1CN(C(=O)c2cc(S(C)(=O)=O)c(Cl)cc2Cl)C[C@@H](C)O1
",[C][C@@H1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][Cl][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Branch1],2.6463,0.804554695168,3.02492493533971
79098,"COc1ccc(C[NH2+]Cc2cc(F)c(F)c(F)c2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH2+1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][C],2.3847,0.831789714279,2.95991755643014
188995,"O=C(c1cccnc1)N1CCN(CC2=c3ccccc3=[NH+]C2)CC1
",[O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][C][C][Ring1][S],-1.5959,0.785796897522,3.06744862197485
160361,"COc1cccc(-c2cc(C(=O)NCC#CCOc3cccc4cccnc34)[nH]n2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][NH1][N][=Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N],3.4457,0.463747385537,2.57643979827695
146260,"NS(=O)(=O)c1ccc(CNC(=O)NCCc2cccc(F)c2)cc1
",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],1.515,0.742185763307,1.87085346989128
11643,"COc1ccc(NC(=O)c2nnc(C(=O)NCc3ccc(N(C)C)cc3)s2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][O],2.795,0.616797121242,2.16832176955124
171607,"Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@@]3(CCSC3)C2=O)c1C#N
",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][#Branch1][C][#N],1.9799,0.842328846641,3.68539716976392
213266,"CCCC(CCC)CC(=O)Nc1ccc2oc(=O)n(C)c2c1
",[C][C][C][C][Branch1][Ring2][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][O],3.6765,0.825346010105,2.40999599274792
88864,"CC[C@H](CS)COc1ccc(F)cc1
",[C][C][C@H1][Branch1][Ring1][C][S][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.1605,0.730330521111,2.5562759643038
240889,"CC1(C)CC(=O)C2=C(C1)Nc1nc(Cc3ccccc3)nn1[C@@H]2c1ccc2c(c1)OCCCO2
",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][N][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][N][C@@H1][Ring1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],4.6883,0.588897480591,3.41751073676895
107434,"CN(C(=O)c1ccc2ccc(Cl)cc2n1)c1ccc(F)c(F)c1
",[C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],4.443,0.664712414985,2.16400515758922
125041,"C[C@H]1CN(c2nc([O-])c3c(n2)C[NH+](Cc2ccc(N4CCOCC4)cc2)CC3)C[C@@H](C)O1
",[C][C@H1][C][N][Branch2][Ring2][O][C][=N][C][Branch1][C][O-1][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#C],0.1416,0.74517815968,4.66568748721232
111456,"COC(=O)C[C@H](NS(=O)(=O)c1c[nH]c2nccc(Cl)c12)c1ccccc1
",[C][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.799,0.622957234628,2.97201791338618
74813,"CC[C@H](COC)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
",[C][C][C@H1][Branch1][Ring2][C][O][C][N][C@H1][C][C][NH1+1][Branch1][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.6827,0.842190439015,4.54812481238417
211870,"Cc1nc(-c2ccccc2)sc1CNC(=O)NCC(C)(C)[NH+](C)C
",[C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][NH1+1][Branch1][C][C][C],1.84082,0.751744880892,3.09056986692708
199553,"C/C(=N\NC(=O)CNc1cccc(Br)c1)c1ccc(Br)cc1
",[C][/C][=Branch2][Ring1][Ring2][=N][\N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.1639,0.537007726281,2.05193104949445
174809,"C[C@H](NC(=O)Nc1ccc(C(N)=O)cc1F)c1ccc(Cl)cc1
",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.4607,0.781851287555,2.29058570103605
193407,"O=C(COc1ccccc1F)Nc1cccc(S(=O)(=O)N2CCCC2)c1
",[O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C],2.6277,0.835782405558,1.85876504039921
110747,"Cc1cc(NCCCc2c(C)n[nH]c2C)n2nc(C)cc2n1
",[C][C][C][=C][Branch1][S][N][C][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch1],2.73078,0.706970466804,2.70193650855152
242599,"Cc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)c3ccccc3)CC2=O)cc1
",[C][C][=C][C][=C][Branch2][Ring2][C][N][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2],3.16252,0.604480758489,2.67485596860132
67336,"Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc3occc3n2C)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][=N],5.30922,0.401930194308,2.44573414007272
75641,"O=C1CN(C(=O)c2ccccn2)C[C@@H](OCc2cccnc2)CN1CC1CCOCC1
",[O][=C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C@@H1][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][Ring2][Ring1][#Branch1][C][C][C][C][O][C][C][Ring1][=Branch1],1.773,0.707925777586,3.10140119548541
141246,"Cc1nc2ccc(N[C@@H](C)C[C@H]3CCCCC[NH2+]3)cc2s1
",[C][C][=N][C][=C][C][=C][Branch1][S][N][C@@H1][Branch1][C][C][C][C@H1][C][C][C][C][C][NH2+1][Ring1][#Branch1][C][=C][Ring1][P][S][Ring2][Ring1][Ring2],3.30122,0.893943919913,4.10191516858121
133165,"COCC[NH+]1CCC[C@@H](CN(C)c2nc3c(s2)c(C)nn3C)C1
",[C][O][C][C][NH1+1][C][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1],0.71572,0.857545828007,4.70016588897621
118472,"C[C@@H]1OCC[C@H]1C(=O)N1CCCC[C@@H]1CCl
",[C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][Cl],2.0313,0.700458789473,3.66779154026397
159314,"CCN(CC)c1ccc(/C=C(/C#N)c2nc3cccc(C)c3[nH]2)cc1
",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][Branch1][Ring1][/C][#N][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2],4.7817,0.654677271962,2.56678449728173
110043,"C[C@H]1CCC[C@@H](C[NH2+]CC(C)(C)C[C@@H](C)O)C1
",[C][C@H1][C][C][C][C@@H1][Branch1][P][C][NH2+1][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][Ring1][S],2.1732,0.738112535696,4.6066546634786
217825,"O=[N+]([O-])c1ccc(CSc2nc3cc(Cl)ccc3o2)cc1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][C],4.6817,0.378734961516,2.10317054350909
212286,"Cc1cccc2c(CCNC(=O)N[C@@H](CO)c3ccccc3F)c[nH]c12
",[C][C][=C][C][=C][C][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][NH1][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1],3.19072,0.539957710871,2.79037767472813
196456,"CCCc1noc(Cn2nc(C(C)(C)C)ccc2=O)n1
",[C][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Ring1][#Branch2][=O][=N][Ring1][P],1.9246,0.857629435427,2.52828222895787
239602,"COc1ccc(NC(=O)c2nnc([C@@H]3CCCN(C(=O)Nc4cc(C)ccc4C)C3)s2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][=N][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring1][P][S][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],4.82734,0.53812465828,2.76703527834694
119245,"CNc1cc(COc2ccccc2OC)ccc1[N+](=O)[O-]
",[C][N][C][=C][C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1],3.2241,0.642134329634,1.90624753177507
207601,"CC[NH+](CC)CCCn1c([C@@H](C)O)nc2ccc(Cl)cc21
",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][N][C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=N],2.0578,0.825544268931,3.88379364095365
83379,"O=C(NCc1ccco1)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1
",[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][C][NH1+1][C][C][C@@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][N][C][=C][Branch1][O][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][O],0.2424,0.661210293729,5.57916105396936
145036,"CC[C@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1
",[C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.5742,0.565880181924,2.54119158329556
31091,"CCCS(=O)(=O)N1CCC[C@@H]1C(=O)Oc1ccc(C)c(C)c1
",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],2.41304,0.615980627999,2.66923642810612
137925,"Cn1cc([C@H](O)CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1
",[C][N][C][=C][Branch2][Ring1][O][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Branch1],1.1834,0.572287760775,2.65609729821961
157687,"CCCNC(=O)[C@H](C)NC(=O)c1ccc(-n2cccc2)cc1
",[C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O],2.1218,0.861239193433,2.39868697401182
85605,"Cc1cc(C)c(NNC(=O)c2coc(-c3ccccc3)n2)c(C)c1
",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][N][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],4.02376,0.686643705859,2.23780067729318
196905,"CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cnn(C)c1
",[C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1],1.5481,0.875045145606,2.31752885485969
202349,"COc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(C)c2)cc1Cl
",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch2][Cl],4.53612,0.492785055705,2.2642050924614
20437,"Cc1cccnc1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1
",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][NH1+1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C],1.94412,0.935594013679,3.20374715526368
60979,"Cc1ccsc1CNC(=O)NCc1ccc(NC(=O)NC(C)C)cc1
",[C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N],3.58582,0.619157941109,2.12774728013269
68920,"ClC1=CC2=CC=N[C@@H]2C(Cl)=C1
",[Cl][C][=C][C][=C][C][=N][C@@H1][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][#Branch2],2.6248,0.549154623304,4.49109497049202
60484,"C[C@@H]1CCc2sc(C(=O)NNC(=O)C3C[C@@H](C)O[C@H](C)C3)cc2C1
",[C][C@@H1][C][C][C][S][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1],2.8375,0.800492705609,3.61004032355549
62950,"CC[C@@H](C(=O)N1CCC(n2nnc3c(=O)nc(C)[nH]c32)CC1)c1ccccc1
",[C][C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][N][=N][C][C][=Branch1][C][=O][N][=C][Branch1][C][C][NH1][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],2.18032,0.750572698227,3.1850736925051
182952,"COC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],3.3171,0.757900612288,2.05162735557963
162718,"CC1=C2[C@H](c3ccc(C(F)(F)F)cc3)CC(=O)N[C@@H]2N(c2ccc([O-])nn2)N1
",[C][C][=C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C@@H1][Ring1][P][N][Branch1][N][C][=C][C][=C][Branch1][C][O-1][N][=N][Ring1][#Branch1][N][Ring2][Ring1][O],1.7974,0.818174782992,4.2313671517893
173103,"CC(C)Cc1noc(C[NH+](C)[C@H](C)C(=O)Nc2nccs2)n1
",[C][C][Branch1][C][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][C],0.7665,0.798602590549,4.23532983597892
105887,"CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc12
",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][N][=C][Ring2][Ring1][=C][Ring2][Ring1][Ring2],3.6096,0.405701492873,2.5065396688799
112944,"C[C@@H]1C[C@@H](N(C)C(=O)c2cc(CCc3ccccc3)ccc2O)CC[NH+]1C
",[C][C@@H1][C][C@@H1][Branch2][Ring1][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O][C][C][NH1+1][Ring2][Ring1][=Branch2][C],2.315,0.853124965659,3.95308210367674
75564,"O=C(NCCC(=O)N1CCN(Cc2cccc3cccnc23)CC1)c1ccc(F)cc1F
",[O][=C][Branch2][Ring1][P][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.9773,0.636468774779,2.20798297985413
242924,"CC[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc(OC(F)(F)F)c1
",[C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O],3.6087,0.787778047569,2.97447598351424
239164,"COCCn1c(C)cc(CN2CCO[C@H](c3cccc(OC)c3)C2)c1C
",[C][O][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][O][C@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][=C][=C][Ring2][Ring1][Branch1][C],3.33344,0.746722118584,2.83570885975932
112497,"CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCN(Cc1ccccc1)C2
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][S][C][=C][Ring1][=C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N],5.0019,0.632919745005,2.19293079666392
77537,"COc1cccc(NC(=O)[C@H](C)[NH+](C)CC(=O)N2CCOCC2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],-0.6043,0.757848775293,3.602088180789
120444,"CN(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(C#N)cc1
",[C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],3.12428,0.827088079984,2.10397250314497
32449,"Cc1ccc(CC(=O)N2CCC[C@H](N3CCNC3=O)C2)cc1O
",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][O],1.25932,0.891659340913,2.82241373146716
10459,"COC(=O)C1CCN(C(=O)c2cc(C3CC3)nc3c(C)cc(C)cc23)CC1
",[C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][#C][Ring1][Branch2][C][C][Ring2][Ring1][#Branch1],3.75424,0.753718965813,2.34135796183802
93433,"C[C@H]1CC(C)(C)C[C@](CO)([NH2+]Cc2nnc(C(C)(C)C)o2)C1
",[C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][Ring1][C][O][Branch2][Ring1][Ring2][NH2+1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][Branch1],2.0078,0.896240250426,4.64215461209195
161702,"Cc1csc(CNC(=O)c2ccccc2SCc2csc(C)n2)n1
",[C][C][=C][S][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],4.43874,0.619446104676,2.35178798793651
233482,"CC(C)C[NH2+]CC[C@](C)(O)Cc1cc(F)cc(Br)c1
",[C][C][Branch1][C][C][C][NH2+1][C][C][C@][Branch1][C][C][Branch1][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2],2.4912,0.738592720627,4.05588142620858
180586,"COc1ccccc1O[C@@H](C)CNC(=O)c1cc(C)n(-c2ccccc2)n1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N],3.38662,0.683382120356,2.50543462716297
31065,"CC(C)(C)c1ccc(NC(=O)CN2C(=O)[C@H]3C[C@H]3C2=O)cc1
",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C],1.9275,0.872462754967,2.72831740218321
154400,"CCC[NH2+][C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CN(CC)CCO1
",[C][C][C][NH2+1][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@H1][C][N][Branch1][Ring1][C][C][C][C][O][Ring1][Branch2],2.7286,0.863570163995,4.06932311523306
50221,"C[NH2+][C@]1(C(=O)OC)CCC[C@H](Oc2ccc(F)cc2)C1
",[C][NH2+1][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C],1.2521,0.855683370298,3.86146363159668
163985,"O=Cc1ccc(OC[C@H]2CCOC2)cn1
",[O][=C][C][=C][C][=C][Branch1][#Branch2][O][C][C@H1][C][C][O][C][Ring1][Branch1][C][=N][Ring1][=N],1.3094,0.706165486313,2.99291276314985
121698,"CC[NH2+][C@@H](C)c1ccnc(N(C)CCO)c1
",[C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=N][C][Branch1][Branch2][N][Branch1][C][C][C][C][O][=C][Ring1][O],0.1544,0.741931449467,4.07527077703692
57438,"Cc1cc2c(cc1C)O[C@@H](C(=O)Nc1ccc(Br)cn1)C2
",[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Ring2][Ring1][C],3.40314,0.887846969312,2.75131513985218
131696,"CC[C@H](C)[C@@H](CCl)Cc1cccc(F)c1
",[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][Cl][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],4.2693,0.633751876818,2.9588953814364
216188,"C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)[C@H]1CC(=O)N(C)C1
",[C][C@@H1][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1],1.5925,0.629969773397,3.08642423399547
155456,"Cc1ccc(-c2nnco2)cc1NC(=O)N1CCO[C@@H](c2ccccc2)C1
",[C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],3.65042,0.74689890636,2.82775795193946
167442,"CC[C@H](C)NC(=O)NC1[C@@H](C)CCC[C@H]1C
",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][C][C@H1][Ring1][#Branch1][C],2.9088,0.756587126899,3.44431910747012
53704,"CCCN(c1cccc(Cl)c1/C=C/C(=O)[O-])C1CC1
",[C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][O-1][C][C][C][Ring1][Ring1],2.4819,0.750397948409,2.97763237547718
182268,"CC(C)Cn1nnnc1SCC(=O)c1ccc(Cl)s1
",[C][C][Branch1][C][C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.019,0.598806430224,2.47475373307459
192897,"CC(C)[C@@H]1CCC[C@@H]([NH+](C)C2CCC([NH3+])CC2)CC1
",[C][C][Branch1][C][C][C@@H1][C][C][C][C@@H1][Branch1][S][NH1+1][Branch1][C][C][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][C][C][Ring1][S],1.6591,0.735952020875,5.36610443224277
98881,"C[NH+](C)[C@H]1CCN(C(=O)c2ccncc2/C=C/C(=O)[O-])C1
",[C][NH1+1][Branch1][C][C][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O-1][C][Ring2][Ring1][C],-1.7963,0.704772427771,4.35265305739927
241283,"Cc1nc(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)cs1
",[C][C][=N][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring2][Ring1][#Branch1],4.55322,0.696061054652,2.39155594179901
92205,"C#CCN1CCN(C(=O)CNc2cccc(C(=O)NCCO)c2C)CC1
",[C][#C][C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][N][C][C][C][Ring2][Ring1][#Branch1],-0.09358,0.611480968471,2.35723560116018
153108,"C#Cc1cccc(NCC(=O)Nc2ccc3c(c2)OCO3)c1
",[C][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],2.4472,0.850096668982,2.14230965526368
137262,"COCCNC(=O)[C@H](C)Sc1ncn(-c2ccccc2)n1
",[C][O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O],1.5105,0.626067511802,2.65784976827461
226700,"CC(C)c1nc(N2CCC(C)(C)CC2)sc1C=O
",[C][C][Branch1][C][C][C][N][=C][Branch1][#C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][S][C][=Ring1][=N][C][=O],3.7054,0.760189440862,2.95196236476743
114912,"CCO[C@H](CC)C(=O)Nc1cccc(-c2ncc(C)o2)c1
",[C][C][O][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][N],3.40362,0.866718464099,2.78095294950016
25675,"CON(C)C(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
",[C][O][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],1.7958,0.72424279893,2.75695386059772
184456,"Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCC(C)(C)O
",[C][C][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][C][=Ring1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][O],3.63802,0.854263514559,2.31835564052848
246757,"O=C(CSc1nnc(-c2ccncc2)n1-n1cccc1)Nc1cccc(C(F)(F)F)c1
",[O][=C][Branch2][Ring1][O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][N][C][=C][C][=C][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],4.2026,0.433356859102,2.59175158605702
59402,"CCc1noc(CC)c1CC(=O)N1[C@@H](C)C[C@H](c2ccccc2)[C@@H]1C
",[C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][N][C],4.135,0.790371506833,3.80754880658679
12452,"CN(CCc1ccccn1)[C@@H]1CCC[C@H]([NH3+])C1
",[C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][C][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][#Branch1],1.109,0.858947372285,3.69935409622477
95087,"O=C(NCCC(=O)N1CCCC1)N[C@H]1CCO[C@@H]1c1ccccc1
",[O][=C][Branch1][#C][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.8283,0.870489348863,2.98396640942604
76968,"C[NH2+][C@H](c1ccc2c(c1)CCCC(=O)N2)c1cscc1C
",[C][NH2+1][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][S][C][=C][Ring1][Branch1][C],2.61392,0.896511206048,3.89003515288999
195597,"CCOCC(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C
",[C][C][O][C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][=Branch1][C],-0.6991,0.722142119913,5.43940558526043
195503,"COc1ccc(N2C(=O)CN(CCc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],1.7521,0.770820877315,3.04159985888989
203465,"C[C@@H]1CCCN(C(=O)C2CCN(Cn3nc(Nc4ccccc4F)sc3=S)CC2)C1
",[C][C@@H1][C][C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][Ring1][=N][=S][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=N],4.48479,0.652487894052,2.98857066358599
173938,"CC[NH+](CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc(Cl)c1
",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C@H1][Ring1][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.0554,0.647329007457,3.64398479596524
245270,"Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N[C@@H]2CCCC[C@@H]2C)c(C)o1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][Branch1][C][C][O][Ring2][Ring1][Branch1],3.56814,0.775650153766,3.17836005119758
28043,"O=C(NN1CCCCC1)/C(=C/c1c([O-])on[n+]1-c1ccccc1)NC(=O)c1ccccc1
",[O][=C][Branch1][#Branch2][N][N][C][C][C][C][C][Ring1][=Branch1][/C][=Branch2][Ring1][Ring2][=C][/C][=C][Branch1][C][O-1][O][N][=N+1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3129,0.452626669698,3.20007539003862
72707,"C[C@H]1OCC[C@H]1C(=O)N1CCC(=Cc2cc(Cl)ccc2Cl)CC1
",[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][=C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C],4.4242,0.752935853486,3.44686529726023
126515,"O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)N1CCc2ccccc21
",[O][=C][Branch2][Ring2][Ring2][C][N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.699,0.676072721464,2.43785801549994
108588,"C[C@H](NC(=O)NCCSc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1
",[C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],3.896,0.516373207115,2.5115806373061
218077,"Cc1c2c(=O)n(C)[nH]c2cc(=O)n1-c1ccc(Oc2ccccc2)cc1
",[C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][NH1][C][Ring1][#Branch1][=C][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],3.11822,0.610958079472,2.38860495723913
113413,"Cc1ccc(-c2nc(CC[NH3+])n[nH]2)cc1
",[C][C][=C][C][=C][Branch1][=N][C][=N][C][Branch1][Ring2][C][C][NH3+1][=N][NH1][Ring1][Branch2][C][=C][Ring1][=C],0.56452,0.779834945639,2.98402542649622
33076,"CC(C)N(C(=O)C[NH+]1CC[C@H]2CC[C@@H](C1)N2C)C(C)C
",[C][C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1+1][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][C][Branch1][C][C][C],0.3832,0.825186827476,5.44404623863687
62213,"O=C(CNC(=O)c1cnn2cc(Br)cnc12)Nc1cccnc1
",[O][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][Branch1][C][Br][C][=N][C][=Ring1][#Branch2][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1],1.2553,0.723436744717,2.35806844430251
99603,"Brc1ccc(-c2cn3ccccc3n2)s1
",[Br][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][S][Ring1][=C],3.8253,0.640968094382,2.39596353838434
124501,"C[C@@H]1CCN(C(=O)OC(C)(C)C)c2nc(CCO)ccc21
",[C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch1][Ring2][C][C][O][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][Ring2],2.8651,0.903242210619,3.15206248082521
56724,"c1cc(-c2cscn2)cc(N2CCC([NH2+]CCc3cccs3)CC2)c1
",[C][=C][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][NH2+1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch2],3.6465,0.699457596437,3.31349431309972
97732,"COc1ccc(N2CSC3=C(C#N)[C@@H](c4c(F)cccc4Cl)CC(=O)N3C2)c(OC)c1
",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][S][C][=C][Branch1][Ring1][C][#N][C@@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][=Branch1][C][=O][N][Ring1][P][C][Ring2][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N],4.71578,0.629809688441,3.24118926789046
71216,"COc1cc(CCC(=O)Oc2cc(C)c3c(c2)O/C(=C\c2ccccc2Br)C3=O)on1
",[C][O][C][C][=C][Branch2][Ring2][#Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][/C][=Branch1][O][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring1][=C][=O][O][N][=Ring2][Ring1][=N],4.90852,0.267235564624,2.87194286444156
28356,"COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1],3.0269,0.804390841746,2.16313758468798
169647,"CC[NH2+][C@@H]1c2cc(OC)ccc2CC[C@@H]1S(C)(=O)=O
",[C][C][NH2+1][C@@H1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C][C@@H1][Ring1][N][S][Branch1][C][C][=Branch1][C][=O][=O],0.679,0.899943506778,4.02729612461565
151245,"CC(=O)c1ccc(NC(=O)N[C@@H]2CCC[C@@H]2C)cc1C
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][Ring1][S][C],3.50772,0.80982412957,2.70761179842985
147686,"C[C@@H]1C[C@]2(CC[NH2+]C[C@@H]2c2cccc(F)c2)CCO1
",[C][C@@H1][C][C@][Branch2][Ring1][Ring1][C][C][NH2+1][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][C],2.0617,0.828961940729,4.98594193250637
191157,"CCC[C@@H](O)c1ccn(CCN2CCOCC2)c1
",[C][C][C][C@@H1][Branch1][C][O][C][C][=C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=N],1.6538,0.843336170238,3.02221139631956
83864,"O=C(/C=C/NCc1ccc(Cl)cc1)c1cc(Cl)sc1Cl
",[O][=C][Branch1][S][/C][=C][/N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl],5.1945,0.573225393576,2.55948530088594
151098,"Cc1nc2ccc(Cl)cc2cc1C(=O)N(C)Cc1ccc([C@@H]2C[C@H]2C)o1
",[C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C@@H1][C][C@H1][Ring1][Ring1][C][O][Ring1][=Branch2],5.18522,0.612421689308,3.13743199599858
249034,"CCN(c1[nH+]cnc(N(C)C)c1N)c1cccc2ccccc12
",[C][C][N][Branch1][P][C][=NH1+1][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.8551,0.798997172281,3.29446640019277
150225,"COC(=O)CCC[C@@H]([NH3+])c1cc(C)c(Br)s1
",[C][O][C][=Branch1][C][=O][C][C][C][C@@H1][Branch1][C][NH3+1][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][S][Ring1][#Branch1],2.44532,0.849288584444,3.91442113481867
163262,"Cc1ccccc1OCCN(C)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2],1.08082,0.834860759229,3.81484876989337
70317,"COC(=O)[C@@H]1C(=O)[C@@]2(Cc3c(ccc4ccccc34)N(Cc3ccc(OC)cc3)C2)C(=O)CC1(C)C
",[C][O][C][=Branch1][C][=O][C@@H1][C][=Branch1][C][=O][C@@][Branch2][Ring2][=Branch1][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Ring2][Ring1][=C][Branch1][C][C][C],4.7548,0.374831925048,4.03487056962893
232496,"Cc1ccc2sc(N(CCN3CCOCC3)C(=O)c3cc([N+](=O)[O-])ccc3Cl)nc2c1C
",[C][C][=C][C][=C][S][C][Branch2][Ring2][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][=N][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C][C],4.45374,0.370264868362,2.53086635778055
3317,"C[C@@H]([NH2+]C[C@]1(C)CCCO1)c1ccc2c(c1)CCC2
",[C][C@@H1][Branch1][=N][NH2+1][C][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],2.3688,0.88407574738,4.14649040110839
36090,"Cc1cc(CNC(=O)N[C@@](C)(CO)C2CCCCC2)no1
",[C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring2],2.11352,0.779168577349,3.22050262355492
156639,"CC(C)c1csc([C@@]2(N)CCCS[C@@H]2C)n1
",[C][C][Branch1][C][C][C][=C][S][C][Branch1][=N][C@@][Branch1][C][N][C][C][C][S][C@@H1][Ring1][#Branch1][C][=N][Ring1][=N],3.336,0.865719378489,4.12838699586926
219319,"CN1C[C@H](NC(=O)c2cc(Cl)ccc2O)CCC1=O
",[C][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring1][P][=O],1.3962,0.870355000743,2.59554402627819
159017,"Cc1ccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@@H]2Nc2ccc3c(c2)OCCO3)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][\N][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@@H1][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][S],0.63364,0.601859291136,3.91647820538631
47445,"CSCc1nnc(SCc2ccccn2)o1
",[C][S][C][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][=N],2.6199,0.76110909725,2.45610199416994
42784,"CCC(C)(C)C1CCC(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1
",[C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2],3.3634,0.796060486042,2.28542482974725
156239,"Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(Cl)c1
",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1],4.20852,0.500793009276,1.93700683764073
191612,"COCC1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2[O-])CC1
",[C][O][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][O-1][C][C][Ring2][Ring1][Branch1],1.5836,0.859916269161,2.65668551892215
62140,"O=C(CCn1cncn1)N1CCC[C@H](c2[nH+]ccn2Cc2ccccc2)C1
",[O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][C][C@H1][Branch1][P][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C],1.7383,0.673109080665,3.59182037891123
195088,"O=C(NCCc1cccs1)c1cn[nH]c1-c1ccc([N+](=O)[O-])cc1
",[O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.0189,0.525180569049,2.26764149964219
28812,"CCc1nn(C)c(OC)c1CNC(=O)c1ccccc1[S@](=O)CC
",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S@][=Branch1][C][=O][C][C],2.0486,0.834036386252,3.1753162944898
247006,"O=C(C[NH2+]Cc1ccco1)Nc1cccc(Br)c1
",[O][=C][Branch1][O][C][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],1.7442,0.890372011371,3.0351932366428
230083,"C[C@H]1CCCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)C1
",[C][C@H1][C][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S][C][Ring2][Ring1][Branch2],2.8724,0.817937472907,2.492514307096
21227,"COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1C
",[C][O][C][=C][C][=C][Branch2][Ring1][C][/C][=N][/N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C],2.53272,0.657216406277,1.81808599454939
75701,"Cc1ccc([C@@](C)(O)CNC(=O)N[C@@H](C)CCCO)o1
",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][O][O][Ring2][Ring1][Ring1],1.25572,0.613060141173,3.49708881474687
64150,"c1ccc2c(C[NH+]3CC[C@H](Oc4cc[nH+]cc4)C3)coc2c1
",[C][=C][C][=C][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C@H1][Branch1][#Branch2][O][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][Ring1][N][=C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],1.4831,0.799942186665,5.10039684274265
228897,"CC(C)N1C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2[C@H]1c1cccc([N+](=O)[O-])c1
",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C@H1][Ring1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],4.5919,0.492434433107,2.93886209487196
90034,"C[C@H]1CCN(C(=O)Nc2cccnc2Cl)C[C@H]1O
",[C][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][C@H1][Ring1][S][O],1.9696,0.770473855806,3.00617716329606
48717,"CCn1/c(=N/C(=O)c2cccnc2Cl)[nH]c2cc(Cl)ccc21
",[C][C][N][/C][=Branch1][#C][=N][/C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],3.4322,0.714325715335,2.83528613634308
12866,"NC(=O)Nc1ccc(NC(=O)[C@H]2CCN(c3cc(F)cc(F)c3)C2=O)cc1
",[N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch1],2.447,0.715836791188,2.71089426352661
42363,"CN(C)C(=O)c1ccc(CSc2nncn2C2CC2)cc1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][S],2.6071,0.794438110519,2.23147021756385
136327,"C[NH2+][C@H](C)c1cc(F)c(C)cc1SCCOC
",[C][NH2+1][C@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][=C][Ring1][Branch2][S][C][C][O][C],2.12682,0.626966837689,3.87535259590373
170070,"CCCCC(=O)Nc1ccc(NC(=O)c2cc(C)nc(N)n2)cc1
",[C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring1][P],2.74822,0.751359437825,1.98678504279599
4948,"Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(F)cc2C)cc1C
",[C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][#Branch1][C],3.05806,0.817530045688,1.8983510099323
24599,"COC(=O)[C@H](C)N(C(=O)CCC1CCCC1)[C@@H]1CCS(=O)(=O)C1
",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.534,0.688528472514,3.31190326851974
176977,"Cc1csc(Sc2cncc(C(=O)[O-])n2)n1
",[C][C][=C][S][C][Branch1][P][S][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][=Branch2][=N][Ring1][#C],0.75622,0.815398017624,3.2874992445791
67248,"N#C/C(=C/c1cccc(OC2CCCC2)c1)C(=O)[O-]
",[N][#C][/C][=Branch2][Ring1][Ring2][=C][/C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][=Branch1][C][=O][O-1],1.66488,0.611347936388,2.66716945634503
219235,"COc1cc(C)c(C[NH2+]Cc2cccc(C)c2)cc1OC
",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][#C][C][NH2+1][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P][O][C],2.58424,0.883393329046,2.83151089552995
205332,"CN(C[C@@H](O)C1CC1)C(=O)CN(C)C(=O)c1ccc(Br)o1
",[C][N][Branch1][O][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1],1.3434,0.841263657333,3.16786674629658
224550,"Cc1ncsc1CCS(=O)(=O)[C@H](C)c1ccc(C(F)(F)F)cc1
",[C][C][N][=C][S][C][=Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],4.18882,0.768792149308,3.11854582156069
197636,"C[C@H]1C[C@@H](C)C[NH+](Cc2c(O)ccc3c2O/C(=C/c2cccc([N+](=O)[O-])c2)C3=O)C1
",[C][C@H1][C][C@@H1][Branch1][C][C][C][NH1+1][Branch2][Ring2][Branch1][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][/C][=Branch1][P][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Ring1][#C][=O][C][Ring2][Ring1][=N],2.9774,0.455457062325,4.44089885589559
243210,"C=Cc1ccc(CN2C(=O)N(c3ccc(CC)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1
",[C][=C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2],3.4998,0.710732693143,3.24589247573507
243212,"COC(=O)CCNC(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1
",[C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][C],3.1634,0.571799760902,1.93800288491494
6860,"C[C@@H](C(=O)N(C)CC(=O)NC1CC1)[NH+](C)Cc1ccc(F)c(F)c1
",[C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],0.105,0.75984686617,3.86790598360186
105222,"CC(=O)c1c[nH]c(C(=O)Nc2cccc(COC[C@@H]3CCCCO3)c2)c1
",[C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][=C][Ring2][Ring1][#Branch1],3.5553,0.725755637884,2.75592148345994
114873,"CCCc1cc(C(=O)Nc2ccc(Br)cn2)cs1
",[C][C][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][S][Ring1][#C],4.1104,0.884340380555,2.28185705495119
181042,"CCOC[C@H](C)N1CCC[NH+]2CCC[C@@H]2C1
",[C][C][O][C][C@H1][Branch1][C][C][N][C][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][#Branch2],0.1644,0.755857764684,5.14355662387601
62704,"O=C(COc1ccc2ccc(=O)oc2c1)N[C@@H]1COc2ccccc2C1
",[O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][N][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],2.2917,0.731232751569,2.72286940248828
5978,"Cc1cnc(C(=O)N2CCN(Cc3cccc(-c4noc(-c5cccnc5)n4)c3)CC2)cn1
",[C][C][=C][N][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=C][C][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][P][C][C][Ring2][Ring1][Branch2][C][=N][Ring2][Ring1][S],2.85502,0.462576161904,2.43668259972009
69495,"COc1cc(Cl)c(C)cc1NC(=O)CNc1ccccc1-n1cccn1
",[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1],3.89332,0.667687232404,2.1706646245988
82732,"Cc1c(Cl)cccc1Nc1ncnc(NC[C@@H]2CCCO2)c1N
",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][N],3.35512,0.763084214176,2.7985330536834
76098,"O=C(CS[C@H](c1ccccc1)c1ccc(Cl)cc1)Nc1cccnc1
",[O][=C][Branch2][Ring1][=Branch2][C][S][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1],5.1963,0.625577087308,2.45707991299695
77952,"Cc1cc(=O)oc2cc(OCCN3C[C@@H](C)OC[C@@H]3C)ccc12
",[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][S][O][C][C][N][C][C@@H1][Branch1][C][C][O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][P],2.58942,0.809308427528,3.13025275288153
140629,"Cc1ccc([C@@]2(C)NC(=O)N(C[C@H](O)c3cc(C)ccc3C)C2=O)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Ring2][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2],3.11246,0.820189686139,2.96055881073314
36164,"C[C@H]1C[C@@H](C)CN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1
",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][Ring2][Ring1][=Branch2],2.4925,0.7690665911,3.44082814984473
46430,"Cc1ccccc1CCNC(=O)c1cccc2[nH]ccc12
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],3.44882,0.738091959839,1.86938182976382
102503,"O=C(CC[NH+](CC1CC1)C1CCCCC1)N1CCCCC1
",[O][=C][Branch2][Ring1][Ring2][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],2.0166,0.799974092914,3.83869826764409
223430,"Cc1cc(Br)ccc1NC(=O)COc1ccc([N+](=O)[O-])cc1C
",[C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C],3.99164,0.607133125844,1.89633757517163
6053,"C[C@@H]1CN(Cc2ccc(C3CC3)cc2)[C@H](C)C[NH2+]1
",[C][C@@H1][C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C@H1][Branch1][C][C][C][NH2+1][Ring1][P],1.72,0.866028610757,3.85176883750421
118863,"Cc1ccc([C@H]2C[C@@H](c3cccc4ccccc34)n3ncnc3N2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][#C][C@H1][C][C@@H1][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],4.88602,0.54061965292,3.32489668131326
80999,"C[C@H](CS(C)(=O)=O)NC(=O)NCc1ccccc1OC(C)(C)C
",[C][C@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C],2.0962,0.832373761742,2.71965141892472
53670,"Cc1n[nH]c(C)c1CNC(=O)c1ccnc(OC(C)(C)C)c1
",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O],2.52884,0.90776078267,2.5227348956483
92368,"CCCC(=O)NCc1ccc(Cn2ccnc2)cc1
",[C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N],2.3477,0.864008367991,1.91262824422382
32414,"Cc1ccsc1CNC(=O)C[NH+]1CC(C)(C)C1(C)C
",[C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C],1.37602,0.867887079151,4.19735382439863
96760,"Cc1ccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c(C)n1
",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=N][Ring2][Ring1][Ring2],2.96494,0.371813557194,2.18409463257792
64018,"CCCO[C@H]1CCCN(C(=O)COCc2ccccc2)CC1
",[C][C][C][O][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C],3.0109,0.768852664874,2.40458219733688
234758,"Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2],3.22474,0.70204381939,2.04630952436732
16593,"CN(CCC(N)=S)C(=O)COc1cccc2ccccc12
",[C][N][Branch1][Branch2][C][C][C][Branch1][C][N][=S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.3532,0.833111489809,2.04789603242695
223312,"COc1ccc(CNC(=O)Cc2c(C)c3c(cc(C)c4c(C)c(C)oc43)oc2=O)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch1][C][C][O][C][=Ring1][#Branch1][Ring1][N][O][C][Ring1][P][=O][C][=C][Ring2][Ring1][=N][O][C],4.64898,0.41199062832,2.57462092705492
205142,"Cc1cc(Cl)cc2sc(N)nc12
",[C][C][=C][C][Branch1][C][Cl][=C][C][S][C][Branch1][C][N][=N][C][Ring1][O][=Ring1][=Branch1],2.84032,0.702234443165,2.28923806490434
49351,"N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
",[N][#C][C@@H1][C@@H1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Ring1][=C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring2][Ring1][=Branch2][Ring1][#Branch2],2.86468,0.729172465827,3.6833895242853
75735,"CC(C)Cc1nnc(NC(=O)[C@H]2NN(c3cccc(Cl)c3)C=CC2=O)s1
",[C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@H1][N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][S][Ring2][Ring1][=Branch1],2.8047,0.757049565408,3.48052455195309
107297,"CCCc1noc(CN2CCc3cc(F)ccc3C2)n1
",[C][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=N][Ring1][P],2.7195,0.855979763619,2.26364815613414
49405,"CN(C[C@@H]1CCC[NH+]1C)S(=O)(=O)c1cc(CO)oc1Br
",[C][N][Branch1][#Branch2][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][O][O][C][=Ring1][#Branch1][Br],-0.168,0.781512542006,4.73309907115712
99546,"CC(C)C[NH+](C)CN1C(=O)N[C@]2(CCCN(Cc3ccccc3)C2)C1=O
",[C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@][Branch2][Ring1][Ring1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring2][Ring1][C][=O],0.7012,0.748342306605,4.32494365490529
92711,"CSCCCCNC(=O)N(C)[C@@H](C)c1ccccn1
",[C][S][C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],2.9272,0.774728624898,2.81725506233938
241030,"CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Cn2cnc3ccccc32)cs1
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C@H1][Ring1][#Branch2][C][=C][C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][S][Ring1][#C],3.79088,0.611075169487,3.25679828012814
43165,"CC[C@H](NC(=O)C[C@H](O)c1ccc(Cl)cc1)c1nccs1
",[C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][S][Ring1][Branch1],3.4875,0.83572815832,3.02619847377282
23707,"CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)CC1
",[C][N][Branch2][Ring1][=C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2],3.7332,0.718467296566,2.56228130610671
34256,"CCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
",[C][C][C][C][=N][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][S][Ring2][Ring1][=Branch1],2.5274,0.829937510786,2.11867420475736
167994,"COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4cnccc4o3)c(O)c2)c1
",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Branch1][C][O][=C][Ring1][S][=C][Ring2][Ring1][O],3.8649,0.514770821249,2.36711126072419
82349,"O=C([O-])c1cc(F)c(F)c(O)c1F
",[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][O][=C][Ring1][=Branch2][F],0.173,0.65989846909,3.13029709266617
40664,"O=c1c([N+](=O)[O-])c(NC[C@@H](O)C[NH+]2CCc3ccccc3C2)nc2ccccn12
",[O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch2][Ring1][=Branch1][N][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][C][=C][C][=C][N][Ring2][Ring1][N][Ring1][=Branch1],0.0167,0.411115458765,4.23448971721277
47142,"Brc1cc(CN[C@@H](c2ccccc2)c2ccccn2)cc2c1OCO2
",[Br][C][=C][C][Branch2][Ring1][=Branch1][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][O][C][O][Ring1][Branch1],4.452,0.66114838781,2.74302603266773
17580,"C[C@H]1CC(NC(=O)Cc2ccccc2O)C[C@H](C)O1
",[C][C@H1][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][C][C][O][Ring2][Ring1][C],2.0069,0.88111507094,2.95371378677932
14662,"CS(=O)(=O)c1cc(Cl)cnc1[C@H]1CCCN(C(=O)c2ccncc2)C1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C],2.5533,0.816602150688,2.90672595544765
2502,"Cc1nccn1-c1cc(N2CCC(C(=O)Nc3ccc(F)c(F)c3)CC2)ncn1
",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][Branch2][Ring1][#C][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][P][=N][C][=N][Ring2][Ring1][#Branch1],3.10402,0.721684857388,2.42610421716534
135507,"C[C@@H]1CCCC[C@@H]1[NH2+]CCN1C(=O)CCC1=O
",[C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O],0.2775,0.733302474342,4.23878735760624
126597,"CC(C)CCNC(=O)C(=O)Nc1cc(Br)c(=O)n(C)c1
",[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=Branch2],1.2486,0.816574388179,2.43310737739434
7106,"CCOC(=O)Cc1csc(Nc2cccc(Cl)c2)n1
",[C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=N],3.6457,0.833306761768,2.00233355890913
31209,"CC[C@@H]1c2ccsc2CCN1C(=O)CCc1c(C)nc(C)[nH]c1=O
",[C][C][C@@H1][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][N][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O],2.91684,0.918428388059,3.21847089213096
23005,"Cc1cnc(CCNC(=O)N(C)[C@@H](C)[C@H](C)c2ccc(Cl)cc2)s1
",[C][C][=C][N][=C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][#Branch1],4.48102,0.784086571485,3.3348202755599
7215,"C[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc(Br)c2)[C@@H]1C
",[C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][Ring1][C],3.3285,0.787147368242,2.99629909914091
212303,"C=CCCCC(=O)[C@H]1CSCCS1
",[C][=C][C][C][C][C][=Branch1][C][=O][C@H1][C][S][C][C][S][Ring1][=Branch1],2.7604,0.51656690268,3.75664801843338
1806,"O=C(NCCc1cccc(O)c1)N1CCC[C@H]1CN1CCOCC1
",[O][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1],1.4409,0.864462992741,2.6765938968874
119461,"COc1ccc(OC)c(CN(C)S(=O)(=O)c2cc(C)c(C)s2)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=C][Ring2][Ring1][Branch1],3.20284,0.786412262884,2.30770031887954
66973,"Oc1ccc(-c2nc3ccccc3s2)cc1Cl
",[O][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][#C][Cl],4.3223,0.678137871478,1.88292403866944
61142,"CC(C)c1ccc(NC(=O)/C(N)=N\O)cc1
",[C][C][Branch1][C][C][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][/C][Branch1][C][N][=N][\O][C][=C][Ring1][=N],1.4949,0.308795998793,2.17216314440021
125139,"C[C@H]1CCC[C@H](C)N1C(=O)Cn1ccc(-c2ccccc2)n1
",[C][C@H1][C][C][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O],3.3396,0.855198436113,2.90008025932607
224894,"Cc1cnccc1-n1nc(C(C)C)nc1-c1cnc2cccc(C)n2c1=O
",[C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][Branch2][C][=C][N][=C][C][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][C][Ring1][O][=O],3.07744,0.554204989126,2.90515855293114
194362,"NC(=O)c1ccc(NC(=O)Cn2ccc3cc(Cl)ccc32)cc1
",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2],3.0323,0.763774860414,1.90124509841762
134315,"COc1ccc(Cc2nc(N)nc(C)c2C(=O)NN)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=C][Ring2][Ring1][Ring1],0.57012,0.438114319907,2.31549852759397
198111,"C[C@@H](C(=O)NC(=O)NC(C)(C)C)N1CCN(c2ncccc2C#N)CC1
",[C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C],1.08808,0.849745133749,2.8327533621165
36277,"Cc1ccc([C@@H](C)NC(=O)Nc2ccccc2CC(N)=O)cc1F
",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][=Branch1][F],3.04462,0.778583812032,2.45458202875553
13663,"CCOc1ccc(C=O)c(C)n1
",[C][C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][C][=N][Ring1][=Branch2],1.60122,0.644049133946,2.3748828201491
216626,"Nc1cnc(-c2ccnc(N)n2)cn1
",[N][C][=C][N][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][=N][Ring1][=N],0.098,0.674878597458,2.57781135492291
175864,"COC[C@@H](O)C[NH+]1CCC(N[C@H](C)c2cccc3ccccc23)CC1
",[C][O][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch2][Ring1][Ring2][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],1.545,0.721350190907,4.04724412732694
41207,"CC(C)C(=O)N[C@H]1CCC[NH+]([C@@H]2CC[C@H](C)C2)C1
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][NH1+1][Branch1][O][C@@H1][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][N],0.9945,0.783650252362,4.92688897045717
88040,"CCOc1ccccc1NC(=O)c1cccc(OC)c1
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],3.3462,0.890025786234,1.46774899377201
126992,"CNS(=O)(=O)c1ccc(CNC(=O)c2c(C)nn(C)c2C)cc1
",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring2][Ring1][C],0.87504,0.860416776657,2.07819361912768
222320,"CN(c1ccc2nnc(-c3ccccc3F)n2n1)[C@@H]1CCC[NH+](C)C1
",[C][N][Branch2][Ring1][=Branch2][C][C][=C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][N][N][=Ring1][S][C@@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1],1.0437,0.784124837453,4.16220374271156
226975,"COCCn1ccc2ccc(NC(=O)N3CCC[C@@H](C)[C@H]3CO)cc21
",[C][O][C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][O][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1],2.9124,0.868068007569,3.23929626708859
214969,"COc1cc(CN2CCN(Cc3cnc(C4CC4)s3)CC2)cc(OC)c1
",[C][O][C][=C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][C][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2],3.3555,0.730056802485,2.33434395100212
108843,"O=C(c1csc(-c2ccsc2)n1)N1CCO[C@@H]2CCCC[C@@H]21
",[O][=C][Branch1][P][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2],3.6552,0.81927481466,3.27749314182818
196317,"Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1cnn(CC2CC2)c1
",[C][C][=C][Branch1][C][Br][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2],3.77902,0.777254985949,3.14573410043699
30454,"CCOC(=O)c1sc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc1C
",[C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][=Branch2][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1][=N][C][=Ring2][Ring1][Ring1][C],4.70642,0.39802493987,2.49814101803658
222995,"COCC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccc(=O)[nH]c2)C1
",[C][O][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][Ring2][Ring1][C],-0.6163,0.813930199706,3.38645013554622
118066,"COCc1nnc(NC(=O)c2ccc(N3CNc4ccccc4C3=O)cc2)s1
",[C][O][C][C][=N][N][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P][S][Ring2][Ring1][=Branch2],2.9666,0.682844731961,2.49300583526095
200558,"Cc1c(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12
",[C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][S][C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][Ring2][Ring2][C][=Ring1][=C],4.37472,0.419302261583,2.3121355403217
54214,"CN(C)C(=O)c1cccc(NC(=O)C[NH+]2CCCC[C@@H]2C(N)=O)c1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1],-0.7504,0.691157735402,3.99926153430116
233638,"C[C@@H](c1nc([C@H]2C[NH+](C)CCN2C)no1)[C@H](O)C(F)(F)F
",[C][C@@H1][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C@H1][C][NH1+1][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=N][O][Ring1][=N][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F],-0.4025,0.824731993609,5.25312076929303
205111,"Nc1ccc(SCc2ccc(Cl)cc2)nc1
",[N][C][=C][C][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][#C],3.6095,0.824732362033,1.9666300806995
105010,"CC1CCN(S(=O)(=O)c2cccn(CC#N)c2=O)CC1
",[C][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][Branch1][Ring2][C][C][#N][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][Ring1],0.79248,0.838664482437,2.51280726392291
51745,"FC(F)(F)c1ccc(O[C@H]2CCN(CCn3cc[nH+]c3)C2)nc1
",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][Ring2][O][C@H1][C][C][N][Branch1][#Branch2][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][Ring1][N][N][=C][Ring2][Ring1][Ring1],1.8693,0.847472750326,3.90760997676032
177298,"CSc1ccccc1[C@@H](O)[C@H](C[NH3+])c1c(F)cccc1Cl
",[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][NH3+1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],3.2601,0.814925227491,3.6729332622456
166411,"Cc1cc(C(=O)Nc2ccc(-n3ccnc3)c(F)c2)c2c(=O)[nH]n(C)c2n1
",[C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][=C][C][=Branch1][C][=O][NH1][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2],2.14712,0.582493895507,2.63628810758701
64401,"S=C(Nc1cccc(Cl)c1Cl)N(Cc1ccc2c(c1)OCO2)Cc1ccccn1
",[S][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1],5.5163,0.506933245393,2.36408085558716
95880,"C[C@@H](NC(=O)NNC(=O)C(C)(C)C)c1noc(-c2ccc(Cl)cc2)n1
",[C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N],2.8275,0.719473693091,2.95723846999193
177699,"C[C@@H]1CCN(c2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)C[C@@H]1O
",[C][C@@H1][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][=N][C][C@@H1][Ring2][Ring1][Ring1][O],1.2054,0.672545476837,3.23528046762643
224490,"C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(C)CC#N
",[C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][#N],1.80008,0.832096571365,2.57769149534142
55076,"NC(=O)c1cc(Cl)ccc1NCC(=O)N1CCC[C@H]2CCCC[C@H]21
",[N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2],3.032,0.867124128679,2.92948825170141
145635,"C[C@H](CCc1cccn1C)NC(=O)C(=O)Nc1ccnn1C(C)(C)C
",[C][C@H1][Branch1][O][C][C][C][=C][C][=C][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C],2.0526,0.817723092768,3.29685204465256
30563,"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3cc(C)ccc3O)C2)c1
",[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][O][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][Ring1][S][C][=Ring2][Ring1][Branch1],2.55112,0.848604670956,2.81468198082559
183415,"CCCN(C(=O)[C@@H](C)N[C@@H](C)c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1
",[C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.45982,0.804485429221,3.30745126941807
42202,"CNC(=O)CN(C)C(=O)CCCNC(=O)c1ccco1
",[C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1],-0.006,0.707688318699,2.15096950168514
113054,"CCc1nsc(SCC(=O)c2ccc(F)cc2)n1
",[C][C][C][=N][S][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][S],3.2146,0.614086362978,2.29494845766612
169704,"COC(=O)C[C@H](NC(=O)Nc1cccnc1OC)c1cccs1
",[C][O][C][=Branch1][C][=O][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][=C][C][=C][S][Ring1][Branch1],2.5776,0.790182183462,2.72545231134881
56376,"C[C@@H]1C[C@@H]1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
",[C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][Ring1][=Branch2],1.6363,0.886459103566,2.91592926071032
1331,"O=Cc1ccc(-c2cc(C(F)(F)F)cc(Cl)n2)cc1
",[O][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][Cl][=N][Ring1][O][C][=C][Ring1][P],4.2333,0.585767380056,2.21455486068428
113821,"C[C@@H](Cc1ccc(O)cc1)NC(=O)C(=O)Nc1ccc(Oc2ccccc2)cc1
",[C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],3.8704,0.539805448251,2.38291405360833
157998,"CCc1ccc(CN[C@@](C)(CC(C)C)C(N)=O)cc1
",[C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O][C][=C][Ring1][P],2.6287,0.790833060428,2.59750948050722
132855,"CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(C2(C(=O)NC(C)C)CC2)cc1
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring1][#C],3.31042,0.61689863158,2.35873728060144
197123,"O=C(/C=C/C1CC1)NCCOc1cccc2ccccc12
",[O][=C][Branch1][Branch2][/C][=C][/C][C][C][Ring1][Ring1][N][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.301,0.640130962226,2.11465623077265
154231,"CC(C)NC(=O)C(=O)N/N=C/c1ccccn1
",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1],0.0563,0.452506191196,2.27021617267525
52989,"COCCCC(=O)N1CCCC[C@H]1[C@H]1CCC[NH2+]1
",[C][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][C][C][C][NH2+1][Ring1][Branch1],0.5199,0.742562848581,4.11557414554458
106343,"CCC(CC)[NH+](C)CCS(=O)(=O)c1cccc(Br)c1
",[C][C][C][Branch1][Ring1][C][C][NH1+1][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],1.9261,0.82179121595,3.94424884702306
36073,"CC(C)C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=S)Nc1cccc(Cl)c1)C2
",[C][C][Branch1][C][C][C][NH1+1][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1],3.2508,0.702683836011,5.24633993191327
126040,"C[C@H](O)CC(C)(C)C[NH2+][C@@H](C)CC(F)(F)F
",[C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][NH2+1][C@@H1][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F],1.6878,0.736262478036,4.71153790496017
191576,"Cc1cccc(NCC(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][Branch2],3.60342,0.787989065077,2.35202174650591
130338,"CSC1(CNc2ccc([N+](=O)[O-])cc2Cl)CCOCC1
",[C][S][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][C][O][C][C][Ring2][Ring1][C],3.5723,0.648040155833,2.94735068550133
239747,"Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)N[C@@H](CO)c1ccccc1
",[C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.62242,0.573662364997,2.87799649678942
71296,"C[C@H](Cc1cccs1)C(=O)Nc1cccc(C[NH+]2CCC(O)CC2)c1
",[C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring1][=C],2.105,0.742825187384,3.84837161478831
39142,"O=C(CSCc1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
",[O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/N][=C][/C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O],4.3007,0.48097143875,2.29610545344721
187157,"C[NH2+][C@@H]1[C@H]([NH+](C)Cc2ccc(F)cc2)CCCC1(C)C
",[C][NH2+1][C@@H1][C@H1][Branch1][P][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][S][Branch1][C][C][C],0.9809,0.83217470978,4.99574235681057
56090,"C=CCN1C(=O)NC(=N)C1(CCC)CCC
",[C][=C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=N][C][Ring1][#Branch1][Branch1][Ring2][C][C][C][C][C][C],2.51387,0.666903369277,3.68256922669001
35264,"Nc1cc(N2CCC[C@@H](c3n[nH]c(=O)n3-c3ccccc3)C2)ncn1
",[N][C][=C][C][Branch2][Ring1][#C][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=N][C][=N][Ring2][Ring1][Branch2],1.3168,0.75482983335,3.00582195725406
65027,"CCCC[NH+]1CCC(NC(=O)NC[C@H]2C[C@]23CCc2ccccc23)CC1
",[C][C][C][C][NH1+1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C@H1][C][C@][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch1],2.0371,0.721001078833,4.83231846772765
25364,"Cc1cc2occ(CC(=O)OCC3(C)COC3)c2cc1C
",[C][C][=C][C][O][C][=C][Branch1][P][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][C],3.17184,0.799225748737,2.65605423051174
165760,"C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccn(Cc2ccccn2)n1
",[C][C@@H1][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring1][N],2.60408,0.737631195366,2.7335756373061
185120,"CC[NH2+]C1CCN(c2ccc(OC)cc2OC)CC1
",[C][C][NH2+1][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][C][Ring1][S],1.2559,0.880963169518,2.99715150762708
2183,"COc1ccc(OC)c2sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][S][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][Ring1][=C][=O][=N][C][Ring2][Ring1][=N][=Ring2][Ring1][#Branch1],4.8254,0.309123630233,2.32380050567673
194370,"N#Cc1ccc(S(=O)(=O)CCN2CCC[C@H]2c2cccs2)cc1
",[N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1],3.23058,0.820721410442,2.80119319354354
221410,"COC(=O)c1cncc(N2C[C@@H](C)OC[C@H]2C)n1
",[C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=N][N][C][C@@H1][Branch1][C][C][O][C][C@H1][Ring1][#Branch1][C][=N][Ring1][=C],0.8768,0.738072194877,3.35489531714222
187082,"Cc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4cnn(C)c4C)C(=S)N32)cc1
",[C][C][=C][C][=C][Branch2][Ring1][S][C@@H1][S][C][C@@H1][C][=Branch1][C][=O][N][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][=Branch1][C][=S][N][Ring1][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1],2.78464,0.767774011221,3.59609713601288
243358,"Cc1ccc(NC(=O)COc2ccc(Br)cn2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][C],3.17002,0.927556615303,1.78460278967836
86398,"CC[C@H](Sc1c([O-])on[n+]1-c1ccc(OC)cc1)C(=O)Nc1ccc(C)c(C)c1
",[C][C][C@H1][Branch2][Ring1][Branch2][S][C][=C][Branch1][C][O-1][O][N][=N+1][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],3.15974,0.465976906857,3.4048261120987
20953,"Cc1[nH]ncc1S(=O)(=O)N[C@@H]1CC[NH2+]C[C@@H]1C
",[C][C][NH1][N][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][NH2+1][C][C@@H1][Ring1][=Branch1][C],-1.03178,0.680998832605,4.56707800817907
47362,"CC(=O)c1csc(N(C)Cc2cccc(C)n2)n1
",[C][C][=Branch1][C][=O][C][=C][S][C][Branch1][P][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=N][Ring1][#C],2.68552,0.790493279376,2.46382157983807
82654,"C[C@@H]1CC(N(C)[C@@H](c2ccccc2)C(F)(F)F)C[C@@H](C)O1
",[C][C@@H1][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring2],4.1778,0.797799409413,3.60046433716967
157664,"COc1ccc(CNC(=O)Cn2c(N3CCCCC3)nc3ccsc3c2=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#C][=O][C][=C][Ring2][Ring1][O],2.7733,0.669872839549,2.28774733910364
128614,"C[C@]1(C(=O)NC2CCCCCCC2)Oc2ccccc2NC1=O
",[C][C@][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][Branch1][=O],3.0053,0.815627891839,2.74859459214494
89246,"CC(C)Cn1cc(NC(=O)c2cccnc2[S-])cn1
",[C][C][Branch1][C][C][C][N][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S-1][C][=N][Ring1][#C],2.0922,0.871613477029,2.89752122218925
244215,"CNC(=O)c1ccc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cc1
",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1],2.7917,0.868733260478,3.01340982931968
30639,"C[C@H](OC(=O)c1ccccc1Oc1cccnc1)[C@@H]1CCOC1
",[C][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C][O][C][Ring1][Branch1],3.4557,0.774390646684,3.03903142991059
13196,"CCN(C(=O)Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O)c1ccccc1
",[C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][N][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][Ring1][S][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4661,0.722765386726,2.26604691026419
195964,"Cc1ccc(Cc2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring1][S][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2],3.25824,0.763637814791,2.29663441254058
58871,"CCCN1CCc2nc[nH]c2C12CC[NH+](Cc1cc(OC)ccc1F)CC2
",[C][C][C][N][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C][NH1+1][Branch1][#C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][F][C][C][Ring1][S],1.8997,0.846707514628,4.41025388482839
183437,"C[C@H]1CSC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=N1
",[C][C@H1][C][S][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][Ring1],2.7578,0.678682932726,3.09416392125585
201670,"COCCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)C1CCCCC1
",[C][O][C][C][N][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][P][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],4.41136,0.672873006746,2.42038784182068
243106,"CCC[C@@H](NC(=O)N1CCOCC1)C(N)=[NH2+]
",[C][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][N][=NH2+1],-1.6868,0.420831350253,3.32278581200195
158620,"O[C@H]1CCC[C@H]1n1cccn1
",[O][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=C][C][=N][Ring1][Branch1],0.969,0.660138584845,3.32500236206292
100864,"O=C(Nc1ccccc1)NC1CC[NH+](C[C@H](O)c2ccc(F)c(F)c2)CC1
",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][P],1.8672,0.647908972652,3.58253412766248
22567,"N#Cc1ccc(COC(=O)c2nn(-c3ccccc3F)cc2Br)cc1
",[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][N][Br][C][=C][Ring2][Ring1][#Branch1],4.00258,0.599282234391,2.29946402057534
56045,"Cc1cc(N)cc(C)c1S(=O)(=O)NCC1CC1
",[C][C][=C][C][Branch1][C][N][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1],1.57394,0.808379460358,2.22825735107133
56303,"COc1ccccc1-n1nc(C(=O)N2CCCC[C@H]2C)c2ccccc2c1=O
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O],3.4089,0.687537414817,2.57928023096664
220102,"CNC(=O)c1cccc(NC(=O)[C@H](C)[NH+]2CCC([C@H](O)c3ccccc3)CC2)c1
",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][C][C][C][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch2],1.4017,0.602012557708,3.80513375075783
4731,"COc1ccc(C)cc1[C@@H](C)[NH2+][C@H](C)C(=O)Nc1ccc(C)cc1F
",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F],3.10274,0.834495056805,3.47095939882016
146418,"C[C@@H]1CCC[C@H](CC(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)C1
",[C][C@@H1][C][C][C][C@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][C][Ring2][Ring1][=Branch1],3.6824,0.894622180565,2.82811425753073
810,"O=C(Nc1ccccc1)NC1CCN(C(=O)[C@H]2CCCC[C@H]2C(F)(F)F)CC1
",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C],4.1678,0.773037776809,3.01874194019466
92203,"Cc1cc(Cl)ccc1NC(=O)C(=O)NCc1ccccc1C[NH+](C)C
",[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C],1.54782,0.714893970218,2.77513618600942
206572,"COC[C@@H](O)CN(C)c1ccc(C(N)=O)nn1
",[C][O][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=N][Ring1][=Branch2],-0.981,0.695499004244,3.08739507082011
248529,"O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1nc[nH]n1
",[O][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][C][N][=C][NH1][N][=Ring1][Branch1],1.6186,0.653285803091,2.74186342599191
10043,"O=C([C@H](O)c1ccccc1Cl)N1CCN(c2ccccc2Cl)C(=O)C1
",[O][=C][Branch1][=C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][Ring1][=C],2.9022,0.884952133334,2.66676419720589
208585,"COc1cc([C@@H]2CN(C(=O)c3ccccc3)C[C@H]2C(=O)NC(C)C)cc(OC)c1OC
",[C][O][C][=C][C][Branch2][Ring1][S][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C],3.0928,0.727163360392,2.93571685414447
173827,"CO[C@H](CNC(=O)NC[C@@H](O)c1ccc(F)cc1)c1cccc(Cl)c1
",[C][O][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.1994,0.693873199168,2.90914286359068
149142,"CCc1nc(C)c([C@@H](C)[NH2+]Cc2c(CC)nn(C)c2CC)s1
",[C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][NH2+1][C][C][C][Branch1][Ring1][C][C][=N][N][Branch1][C][C][C][=Ring1][Branch2][C][C][S][Ring2][Ring1][Ring2],2.69682,0.848390050225,4.16747565887535
177127,"COc1ccccc1S(=O)(=O)C[C@@H]1CCC[NH2+]1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][C][C][NH2+1][Ring1][Branch1],0.1947,0.857634051918,3.85923599891376
154586,"CCN1CC[NH+]([C@@H](c2ccc(Br)cc2)c2sc3nc(C)nn3c2[O-])CC1
",[C][C][N][C][C][NH1+1][Branch2][Ring1][#C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][S][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][=Branch2][O-1][C][C][Ring2][Ring1][Branch2],1.24512,0.676963735725,4.45401551256597
96301,"COc1ccc(S(=O)(=O)N(C2CC2)[C@@H](C)C2CC2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][O][C],2.6554,0.770377839436,2.79646502002267
68965,"CC(C)C(=O)N1CCC(NC(=O)C2(c3cccc(Cl)c3)CC2)CC1
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1],3.1348,0.896184095766,2.27072651028372
184234,"CC(C)CC[C@H]1CCCN(C(=O)C(=O)Nc2ccc(C(N)=O)cc2F)C1
",[C][C][Branch1][C][C][C][C][C@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][F][C][Ring2][Ring1][Branch1],2.5379,0.786154822106,2.76555466222484
134012,"Cc1cc(F)ccc1[C@H](O)C1(C[NH3+])CCOCC1
",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][Branch1][Ring1][C][NH3+1][C][C][O][C][C][Ring1][Branch2],1.20622,0.861808415232,3.76288157383435
109591,"COc1ccccc1CNC(=O)N1CCN([C@H](C)C(=O)NC2CC2)CC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=C],1.1895,0.809082904038,2.44565163309113
52861,"CCc1ccc(C(C)(C)NC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1
",[C][C][C][=C][C][=C][Branch2][Ring2][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2],3.7457,0.848960225731,2.35263507114976
241240,"COc1ccc(CN(C(=O)c2nc3nccc(C)n3n2)[C@H](C)C2CC2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],2.88222,0.666247487312,2.96637457931608
113425,"C[C@@H]([NH2+]Cc1ccc(-n2ccnc2)cc1)c1cccnc1
",[C][C@@H1][Branch2][Ring1][Ring2][NH2+1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1],2.0919,0.780374942086,3.49036703874607
110477,"COC(=O)/C=C/Sc1ccc(C(F)(F)F)cc1N
",[C][O][C][=Branch1][C][=O][/C][=C][/S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N],3.0664,0.394381128163,2.71189907983807
19408,"Cc1ccc(N2CCC(C(=O)NCc3ccc[nH]3)CC2)[nH+]c1
",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][#C][NH1+1][=C][Ring2][Ring1][Branch1],1.67002,0.909284377175,3.35522191487907
82776,"CN(Cc1cc(Cl)cn1C)C(=O)NCc1ccnc(OC2CCC2)c1
",[C][N][Branch1][=N][C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O],3.3464,0.84097097561,2.74543607134148
145307,"CC[C@H](NC(=O)N[C@@H]1CCCc2c1cnn2C)c1cccs1
",[C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1],3.3095,0.892395572289,3.29057916042497
62856,"Cc1ccncc1NC(=O)N1CCC2(C1)OCCO2
",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1],1.37072,0.839796400487,3.11147229416416
180601,"C1CCN(c2nc(NC3CCCC3)nc3n[nH]nc23)CC1
",[C][C][C][N][Branch2][Ring1][Branch2][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=N][C][=N][NH1][N][=C][Ring1][#C][Ring1][Branch1][C][C][Ring2][Ring1][Branch1],2.0927,0.902911792834,2.61095790614645
91767,"COc1ccc(C(=O)N[C@H](C(=O)NCc2cccnc2)C(C)C)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1],2.161,0.811369925259,2.25075254885424
188174,"C[NH+](C)CCN(Cc1cccs1)C(=O)c1cc(Cl)c2c(c1)OCO2
",[C][NH1+1][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1],1.9171,0.852927716262,3.23459547367328
85647,"O=C([O-])c1ccc(C(F)(F)F)nc1NC[C@@H]1CCOC1
",[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][N][C][C@@H1][C][C][O][C][Ring1][Branch1],0.9123,0.90496928471,3.40936460057653
210269,"CCS(=O)(=O)N(C)C1CCN(C(=O)[C@@H]2CCO[C@@H]2C)CC1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][C][Ring1][=C],0.6839,0.778043537128,3.48729977069178
186479,"COC[C@H]([NH2+]C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)C(C)C
",[C][O][C][C@H1][Branch2][Ring1][S][NH2+1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][Branch1][C][C][C],1.0518,0.831804075069,3.98352794194452
174207,"Cc1cc(NC(=O)CN2CCN(C(=O)[C@@H](C)Sc3cc(Cl)ccc3Cl)CC2)no1
",[C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][N],3.55332,0.652947094692,2.81956115483375
55027,"Cc1ccc(C)c(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][=C][=C][Ring2][Ring1][Branch1],3.19056,0.71732577525,2.36135513524476
114133,"O=C(c1csc(-c2ccccc2)n1)N1CCC(Cn2cc[nH+]c2)CC1
",[O][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][Branch1][=Branch2][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][Ring1][N],2.9781,0.716815023797,3.08703335675876
176782,"Cc1c(O)ccc2c(C[NH+]3CCC(C)CC3)cc(=O)oc12
",[C][C][=C][Branch1][C][O][C][=C][C][C][Branch1][=N][C][NH1+1][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring2][=Ring1][#C],1.62182,0.832903353782,3.71822797506059
187382,"N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)cc1
",[N][#C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],1.94048,0.937858417399,2.53175727959165
241468,"CCn1c(SCc2nccn2C)nc2sc(C)c(C)c2c1=O
",[C][C][N][C][Branch1][O][S][C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O],3.12054,0.536176275951,2.51719473171387
22471,"CCOc1ccc(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch1],3.4992,0.667257923978,2.54209368304414
233014,"C=CCN(C(=O)[C@@H]1CCCN1S(C)(=O)=O)c1nc2ccccc2s1
",[C][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],2.2393,0.763956482611,2.90474597823888
14686,"COC[C@H](C)C(=O)NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1
",[C][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][C][O][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.3966,0.66634052597,4.60544634085797
4704,"CC(C)CNC(=O)[C@H](C)[NH+]1CCC[C@@H]1[C@@H]1CCCCC1=O
",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][C][C][C][C][Ring1][=Branch1][=O],0.9537,0.804991080737,4.71092039036162
63212,"CC(C)[C@@H](CO)NC(=O)NCCNC(=O)c1ccc(F)cc1
",[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.8716,0.572013080264,2.45294565887535
172690,"O=C([O-])CNC(=O)/C=C/c1c(Cl)cccc1Cl
",[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],0.8727,0.84030004234,2.69382176578704
143010,"C[C@@H]1CSC(=O)N1CCC(=O)OCC1=NC(=O)[C@H]2SC=CC2=N1
",[C][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][=N][C][=Branch1][C][=O][C@H1][S][C][=C][C][Ring1][Branch1][=N][Ring1][#Branch2],1.4858,0.702670839525,4.62165819666851
44259,"CCc1cccc(C)c1NC(=O)[C@H](CC)n1nc(C)c2sc3ccccc3c2c1=O
",[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][C][N][N][=C][Branch1][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=C][=O],5.38024,0.456959655271,2.9947254553059
236427,"Cc1cccc(C(C)(C)NC(=O)CCSc2nc(C)n[nH]2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][S][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],2.95524,0.795860996657,2.79912739249571
150457,"NC(=O)c1ccc(Oc2nccnc2[C@H]2CCCN(Cc3ccccn3)C2)cc1
",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch2],3.1424,0.686530304463,2.82595097886592
237469,"Cc1n[nH]c2cc(NC(=O)CCN3C(=O)COc4ccccc43)ccc12
",[C][C][=N][NH1][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1],2.62552,0.754736816276,2.37493718177135
195478,"C[C@H]1C[NH2+]CCN1C1CCCCC1
",[C][C@H1][C][NH2+1][C][C][N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],0.5866,0.642385271858,4.16961083712252
168319,"O=C(Nc1cccc(C[NH+]2CCCC2)c1)c1n[nH]c2ccccc12
",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],1.9939,0.691662952196,3.22467852446672
22235,"O=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CNc1cccc(Cl)c1
",[O][=C][S][/C][=Branch1][P][=C][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.1746,0.761587784385,2.38062148946366
52258,"C[C@@H](NC(=O)c1csnn1)c1ccc(OCc2cccnc2)cc1
",[C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C],3.0031,0.738490070456,2.6523571935907
68248,"CCCc1cc(NCCn2cccn2)n2ncnc2n1
",[C][C][C][C][C][=C][Branch1][O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][P],1.3854,0.740830698122,2.75342687752964
63944,"Cc1cc(C)cc(CS(=O)(=O)Cc2ccc(F)cc2)c1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1],3.55754,0.842489580102,1.97466516602081
246660,"COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21
",[C][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][O][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],2.4807,0.409700923889,2.32295584269294
77515,"C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1cccc(Cl)c1)C2=O
",[C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][Ring2][C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O],3.3822,0.487024254809,3.62944368013571
142650,"CCc1ccc([C@@H](C)NC(=O)Nc2cccc(OC[C@H]3CCCO3)c2)cc1
",[C][C][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2],4.6895,0.712263409518,2.71913290624276
161674,"Cc1ccc(NC(=O)[C@H]2CCCN(c3ccc(-n4ccnc4)nn3)C2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=N][Ring1][O][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2],2.82582,0.767065756629,2.72232737745066
47294,"Cc1ccccc1NC(=O)c1c(F)c(F)cc(F)c1F
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F],3.80372,0.638768759127,1.96557476975041
28997,"C[C@@H]1C[NH+]2CCC[C@@H]2CN1c1ccc(N)cc1
",[C][C@@H1][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],0.5246,0.70615625515,4.7749600078237
188273,"Cc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3cnccn3)nc12
",[C][C][=C][C][=C][Branch1][C][Cl][C][S][C][Branch2][Ring1][O][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][Ring2][Ring1][N][=Ring2][Ring1][#Branch1],3.41722,0.583047094976,2.59122865778496
245321,"CC(C)(O)CCOc1ccc2c(c1)OC(C)(C)C[C@H]2[NH3+]
",[C][C][Branch1][C][C][Branch1][C][O][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][=Branch2][NH3+1],2.0705,0.890893359273,3.63216245605439
48072,"CO[C@H](CNCc1cc2ccccc2[nH]c1=O)c1ccccc1
",[C][O][C@H1][Branch2][Ring1][Ring1][C][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0054,0.72811548154,2.54984858442132
92820,"CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC(c2nnc(C(=O)Nc3ccccc3)s2)CC1
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][C][C][Ring2][Ring1][Ring2],3.62552,0.520469892678,2.45041474626917
234590,"CC(C)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1
",[C][C][Branch1][C][C][C@H1][Branch1][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],3.1884,0.802515996563,2.43178879765662
136003,"C[C@H](Nc1ccccc1OC(F)(F)F)C1CC[NH+](C)CC1
",[C][C@H1][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],2.3103,0.89381291445,3.9237899274258
51847,"CC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CC3)c1
",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][=C][Ring2][Ring1][=Branch2],3.6252,0.774182186604,2.28931098595821
53125,"CCOc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1],3.5536,0.447803387373,2.12697179715597
116141,"Cc1cc(C(=O)N2CCN(C(=O)CCc3c(C)n[nH]c3C)CC2)c(C)o1
",[C][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][C][Ring1][P][=C][Branch1][C][C][O][Ring2][Ring1][=Branch2],2.15358,0.910946723836,2.43969872023289
140770,"Cc1ccc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)s1
",[C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][S][Ring2][Ring1][#Branch1],3.10222,0.917908902197,2.24633246954186
1592,"COC(=O)c1cc([C@@H]2CC(=O)Nc3c2c(C(C)(C)C)nn3C)ccc1O
",[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][N][C@@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][Branch1][O],2.6839,0.802837107799,3.31162816477862
242076,"CCn1nccc1[C@@H](C)[NH2+]Cc1cc(-c2cccs2)n[nH]1
",[C][C][N][N][=C][C][=C][Ring1][Branch1][C@@H1][Branch1][C][C][NH2+1][C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2],2.1792,0.735171660882,3.97954997004005
54498,"O=C(Nc1ccccc1Cl)c1ccc(-n2cccn2)nn1
",[O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=N][Ring1][O],2.568,0.804702007752,2.11993819798576
245263,"COc1cc(C2(C(=O)Nc3ccc(C(=O)N(C)C)c(C)c3)CC2)ccc1C
",[C][O][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][N][C][C][Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][Branch2][C],3.68414,0.854030873782,2.23939382274424
65302,"C[C@@H]1CC[C@H]([NH3+])[C@H](C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)C1
",[C][C@@H1][C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2][C][Ring2][Ring1][Ring2],0.0125,0.792835707494,4.43070150557875
146098,"C/[NH+]=C(/NC[C@@H]1CCO[C@@H]1c1ccccc1)N1CC[C@H](c2ccccc2)C1
",[C][/NH1+1][=C][Branch2][Ring1][C][/N][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O],1.9097,0.64687999444,3.87604210367674
3913,"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc(Cl)c(OC)c(Cl)c1
",[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][#Branch2],3.4636,0.817559760009,2.90021535643183
117737,"[NH3+]C[C@@H]1CC[C@H](C(=O)OCc2ccccc2Cl)O1
",[NH3+1][C][C@@H1][C][C][C@H1][Branch1][S][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][S],1.1727,0.84616676066,3.57474259316032
184305,"COC(=O)[C@]1(C)CCN(C(=O)Nc2cnc(-c3ccccc3)s2)C1
",[C][O][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][Ring2][Ring1][Ring2],3.227,0.853633226321,3.0293148341854
63537,"O=C(Cc1ccc(F)cc1)O[C@@H](c1ccccc1)c1ccccn1
",[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],4.096,0.639448960905,2.41052620457971
72396,"Cc1cc(CN2C(=O)[C@H]3CCCN3C(=O)[C@@H]2C)on1
",[C][C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Ring1][O][C][O][N][=Ring2][Ring1][C],0.70472,0.80135401366,3.34751146457322
248027,"C[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)n2C
",[C][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C],2.6753,0.779008383353,2.53025261699082
181835,"COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C)c([N+](=O)[O-])c1
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1],3.44502,0.600337809461,3.09151768860659
153733,"Cc1ccc(F)cc1NS(=O)(=O)c1ccc2c(c1)CCCC2
",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],3.81372,0.906038944314,1.93906032989147
9065,"Cc1n[nH]c([C@H]2CN(CCCn3c(=O)oc4ccccc43)CCO2)n1
",[C][C][=N][NH1][C][Branch2][Ring1][S][C@H1][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2],1.48462,0.762183925531,3.30848939666397
71054,"Cc1cccc(C2=CCN(C(=O)/C=C/c3ccc(C(N)=O)cc3)CC2)c1
",[C][C][=C][C][=C][C][Branch2][Ring2][C][C][=C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],3.42302,0.844634565552,2.27247501960919
186272,"COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][Branch1],2.105,0.75893271284,2.18331107536738
6192,"CCS(=O)(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],1.0727,0.446090208071,2.14719916976886
215162,"Cn1nc(NC(=O)c2ccccc2)c2c1NC(=O)C[C@H]2c1ccco1
",[C][N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1],2.7395,0.765515089465,3.13822161478831
141498,"O=C(N[C@H]1CC=NN1C1CC[NH+](C[C@@H]2C=CN=N2)CC1)c1ccccc1
",[O][=C][Branch2][Ring1][O][N][C@H1][C][C][=N][N][Ring1][Branch1][C][C][C][NH1+1][Branch1][=Branch2][C][C@@H1][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8294,0.835962482009,5.09233304494963
99573,"COc1cc(C[NH2+][C@@H]2CCC[C@H](C)C2)ccc1OCc1ccncc1
",[C][O][C][=C][C][Branch1][=C][C][NH2+1][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][#C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1],3.3113,0.825540014335,3.65644252037225
2546,"COc1ccc(C[NH+]2CCc3nnc([C@@H](C)NC(=O)C(C)C)n3CC2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][NH1+1][C][C][C][=N][N][=C][Branch1][#C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Ring1][=N][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][O][C],0.7697,0.726826753975,4.10019349643221
161922,"COc1cc(C[NH+](C)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)ccc1O
",[C][O][C][=C][C][Branch2][Ring1][=C][C][NH1+1][Branch1][C][C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][=C][C][=C][Ring2][Ring1][#Branch1][O],0.8867,0.789992133296,3.75055122676781
207495,"C[C@H]1CC[NH+](CCC(=O)NCc2ccccc2Cl)C[C@@H]1O
",[C][C@H1][C][C][NH1+1][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C@@H1][Ring2][Ring1][Ring1][O],0.6319,0.760756430872,4.27275797609097
160344,"Cc1csc(NC(=O)N2CCC[C@H](c3nc4ccccc4o3)C2)n1
",[C][C][=C][S][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][#C][=N][Ring2][Ring1][#Branch1],4.00422,0.736782244709,2.77465235842586
2142,"Cc1ccc([C@@]23CCC(=O)N2CCC[NH2+]3)cc1
",[C][C][=C][C][=C][Branch1][P][C@@][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][NH2+1][Ring1][#Branch2][C][=C][Ring1][S],0.73732,0.773062362887,4.02080042199068
191746,"COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)NC3CC3)n(-c3ccccc3)c2=O)cc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][/C][=C][\S][/C][=Branch1][S][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][N],1.46728,0.605554854688,2.49902943470363
129283,"O=C(NCCS(=O)(=O)c1ccccc1)N[C@H]1CC=CCC1
",[O][=C][Branch2][Ring1][Ring1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][C][=C][C][C][Ring1][=Branch1],1.8682,0.820661837992,2.75664438365922
92848,"CC(C)[C@@H]([NH2+]Cc1cccnc1)c1ccc2c(c1)CCO2
",[C][C][Branch1][C][C][C@@H1][Branch1][O][NH2+1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1],2.4772,0.914562891512,3.62696333700096
241986,"COc1cccc(F)c1[C@H](C)NC(=O)N(CCO)Cc1ccccc1
",[C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0994,0.799590843046,2.56117144995314
79178,"Cc1ccc(C#N)c(Nn2c(C)ccc2C)n1
",[C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=N][N][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][S],2.55524,0.85403509831,2.80949145909097
188312,"CC(C)[C@H](C)[NH2+]CC1CCS(=O)(=O)CC1
",[C][C][Branch1][C][C][C@H1][Branch1][C][C][NH2+1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2],0.4191,0.782613938153,4.24825542049251
187906,"CC(=O)c1cccc(S(=O)(=O)N(C)CC(N)=O)c1
",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O][=C][Ring1][#C],-0.005,0.783001969017,1.97564684988717
123691,"C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)[C@@H](C)c2ccc3c(c2)OCCO3)C1
",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][=C],4.3181,0.763855130537,3.20186648879776
65143,"CCCCC(=O)NC(=S)Nc1ccc(C)c(C)c1
",[C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],3.30664,0.805421634397,1.83644839302488
173429,"O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccc(F)c(F)c1
",[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],3.0524,0.910435156147,2.29484479494024
176051,"CCCC(=O)N(CCN1CCOCC1)c1nc2c(C)ccc(C)c2s1
",[C][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring1][O],3.37844,0.775931315224,2.42596326217881
55973,"C[C@H]1CN(CCC(=O)[O-])S(=O)(=O)C1
",[C][C@H1][C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][N],-1.5921,0.590904121601,4.30212517386936
105877,"C[C@@H](N[C@@H](CCC#N)c1ccccc1)c1ccc(F)c(Cl)c1
",[C][C@@H1][Branch1][P][N][C@@H1][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],5.17478,0.766737852316,2.89716990838669
13117,"O=C([O-])/C(=C/c1ccsc1)c1ccccc1
",[O][=C][Branch1][C][O-1][/C][=Branch1][=Branch2][=C][/C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.0386,0.759080441648,2.61974412752225
245303,"Cc1ccccc1C(=O)NNc1ncnc(N(C)C)c1N
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=N][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N],1.19012,0.739624604522,2.277872798151
248909,"O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1(n2cnnn2)CCCCC1
",[O][=C][Branch2][Ring1][S][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C][C][C][C][Ring1][O],3.2663,0.611286530252,2.63758279502752
25044,"CCOC(=O)C1CCC([NH+](C)C2CCS(=O)(=O)CC2)CC1
",[C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Ring1][NH1+1][Branch1][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][C][Ring1][S],0.2002,0.771080855959,4.12197135978654
144916,"Cc1csc(S(=O)(=O)CC(=O)N[C@H]2CCCC[C@H]2C)n1
",[C][C][=C][S][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1],1.92012,0.925957920756,3.28784872150677
45462,"Cc1[nH]ncc1C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1
",[C][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1],0.86792,0.778844161912,3.95562402425996
172500,"CC(=O)N1CCC(NC(=O)c2c(C)nn(C)c2Cl)CC1
",[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Cl][C][C][Ring1][P],1.12262,0.901121901234,2.24455682103246
109051,"C[C@@H](O)C[C@H]1CCC[NH+]1CCC(=O)N(C)CCC#N
",[C][C@@H1][Branch1][C][O][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N],-0.43322,0.682980717671,5.01136662382477
23556,"COc1ccc([C@@H]2C[C@@H]3C(=O)N=N[C@@H](SCC(=O)Nc4ccc(C)cc4Cl)N3N2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@@H1][C][C@@H1][C][=Branch1][C][=O][N][=N][C@@H1][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl][N][Ring2][Ring1][Ring2][N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][O][C],3.93352,0.586175430176,3.99701939567356
11764,"O=c1[nH]c([O-])nc(/C=C\C2=c3ccccc3=[NH+]C2)c1[N+](=O)[O-]
",[O][=C][NH1][C][Branch1][C][O-1][=N][C][Branch1][S][/C][=C][\C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],-2.6704,0.496669906092,4.31248539192621
140187,"CC[C@@H](C)[NH2+][C@H]1CSCC(C)(C)C1
",[C][C][C@@H1][Branch1][C][C][NH2+1][C@H1][C][S][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2],1.88,0.743770283094,5.30115972907121
135050,"C[C@@]1(C(=O)NCCn2cc[nH+]c2)Sc2ccccc2NC1=O
",[C][C@@][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][Ring2][=O],0.9215,0.835683108175,4.04770554898524
69738,"CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
",[C][N][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][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],1.5317,0.59806940035,1.96411879470507
1275,"O[C@@H]1c2ccccc2C[C@H]1CCC(F)(F)F
",[O][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][C][C][Branch1][C][F][Branch1][C][F][F],3.2348,0.813476425674,3.15856461824689
114575,"COc1ccc(NC(=O)c2ccc(C#N)cc2F)c(OC)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2],2.96688,0.932860626375,1.85023685025107
170019,"Cc1ccccc1C(=O)N1CCC2(CC1)NC(=O)c1cccc(C)c1N2
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][=C],3.09124,0.821326357579,2.91819451464497
157672,"CCC(=O)Nc1nc2ccc(NC(=O)N[C@@H](C)CC)cc2s1
",[C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][=C][Ring1][=C][S][Ring1][P],3.5648,0.768281735585,2.5138814091906
117322,"Cc1nc2ccn(Cc3cccnc3)c(=O)c2cc1C(=O)Nc1cccc(F)c1
",[C][C][=N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.53962,0.566502942919,2.21464008370843
103608,"Cc1cc(C)c(C#N)c(Nc2cccnc2C)n1
",[C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][Ring1][P],3.01714,0.863770704187,2.36559419522268
183807,"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N(CCO)C1CCCC1
",[C][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][C][C][Ring1][Branch1],-0.1964,0.799814357858,3.83494550472356
191395,"CC(C)(C)OC(=O)c1c(F)ccc(C(=O)[O-])c1N
",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][N],0.7267,0.630553497333,2.79373448953706
44617,"COc1ccc2c(c1)CCN(C(=O)[C@@H]1CCCN(C(=O)NCc3cccs3)C1)C2
",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#C][C][Ring2][Ring1][Branch2],3.2632,0.823157375872,2.7650971133197
172635,"CC(=O)O[C@@H](C)C(=O)N1CCN(c2nccc(-c3ccc(C(C)(C)C)cc3)n2)CC1
",[C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=C][C][=N][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1],3.0413,0.713321965955,2.73815356334244
70241,"C[C@H]1CC[C@@]([NH3+])(Cc2nccs2)[C@H](C)C1
",[C][C@H1][C][C][C@@][Branch1][C][NH3+1][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C@H1][Branch1][C][C][C][Ring1][=C],2.1224,0.825806036394,4.52380079910417
124376,"NC(=O)c1c(Cl)cccc1NCC(=O)N1CCC[C@H]2CCCC[C@H]21
",[N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2],3.032,0.867124128679,3.00181200735752
39006,"O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1ccc(I)cc1
",[O][=C][Branch1][C][O-1][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],0.6157,0.84154954198,3.32689293992521
198647,"COc1ccc(C2(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)CCOCC2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][C][O][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],3.6181,0.799605282203,2.17717801151803
75482,"C[C@H](NC(=O)c1ccc(Cl)nc1)c1nc(-c2ccncc2)n[nH]1
",[C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O],2.4061,0.716951294954,2.87105333340368
212624,"O=S(=O)(CC1CCC1)[N-]c1cccc(-c2cn[nH]c2)c1
",[O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N-1][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O],3.2118,0.904130019709,3.49724777919711
83178,"O=C(NCc1ccc(O)cc1)N1CCOC[C@@H]1C1CC1
",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1],1.7126,0.890159671762,2.72197999991404
3685,"CC[C@@H](O)[C@@]1(C[NH3+])CCC[C@H](C)C1
",[C][C][C@@H1][Branch1][C][O][C@@][Branch1][Ring1][C][NH3+1][C][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch2],1.1957,0.691655494071,4.63067973800139
19420,"O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)NCc1ccccc1F
",[O][=C][Branch2][Ring1][S][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][=N][O][Ring1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.5622,0.426214838568,2.45039514186162
158606,"Cc1cc(NC(=O)[C@@H]2Cc3ccccc3O2)no1
",[C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][O][Ring1][P],1.92522,0.881321413776,2.60946820105329
127487,"CCC[NH2+][C@H](c1cccc(C)c1)[C@H]1C[NH+]2CCN1CC2
",[C][C][C][NH2+1][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1],-0.40778,0.778333408203,5.99075025143209
37648,"CCN(CC(=O)NC)c1cncc(C(=O)OC)n1
",[C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][#Branch2],-0.1645,0.75621542938,2.53081322818972
13656,"CCn1ncc(Br)c1C(=O)NCC(=O)C(C)(C)C
",[C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],2.0105,0.928666186625,2.56086485316049
10441,"O=C(NNC(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccncc1
",[O][=C][Branch2][Ring1][=N][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.0017,0.626141229489,1.9923310279252
175401,"Cc1ccc(-n2nnnc2SCC(=O)Nc2ccnn2C2CCCC2)cc1C
",[C][C][=C][C][=C][Branch2][Ring1][=N][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2][C],3.32154,0.630339681685,2.44806566432078
163303,"CC(=O)N[C@@H]1[C@@H](Oc2cccc([N+](=O)[O-])c2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O
",[C][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][Branch2][C@@H1][Ring2][Ring1][=Branch1][O],0.7156,0.585385276305,3.88479817130893
207089,"CC(C)C[C@@H](C)[NH2+]Cc1ccc(F)c(Br)c1
",[C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][NH2+1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2],3.0862,0.847066762524,3.79333490941617
229630,"C[C@H](Nc1ccc(CC#N)cc1)c1ccoc1
",[C][C@H1][Branch1][#C][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][C][=C][O][C][=Ring1][Branch1],3.51878,0.847325347036,2.8130964973439
221940,"COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2ccccc2)cc1
",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],3.1545,0.841296209044,2.41835125952476
38729,"CN1/C(=C\C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)C(C)(C)c2ccccc21
",[C][N][/C][=Branch2][Ring1][=C][=C][\C][=C][\C][=Branch1][C][=N][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][C][Ring1][=Branch2][=N][C][Ring1][=C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N],4.02237,0.673191404026,3.2595550870519
82460,"Cc1noc(C)c1C[NH+](C)C[C@@H]1CC(C2CCCCC2)=NO1
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][C@@H1][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring1][O],2.03134,0.909764889247,4.4661527867986
119623,"COc1ccc(-c2noc(CCC(=O)Nc3ccccn3)n2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1][O][C],2.7201,0.692798429154,2.06220610484828
46624,"Cn1cc(C[C@H]([NH3+])[C@H]2CSCCS2)cn1
",[C][N][C][=C][Branch1][=C][C][C@H1][Branch1][C][NH3+1][C@H1][C][S][C][C][S][Ring1][=Branch1][C][=N][Ring1][=C],0.4217,0.856025173814,4.6476927809739
235417,"CCc1csc([C@@H]2CCCN(C(=O)[C@@H]3CCO[C@@H]3C)C2)n1
",[C][C][C][=C][S][C][Branch2][Ring1][#Branch1][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1],2.8365,0.856068403523,3.67837130073242
218805,"CCc1ccc([C@@H](C)C(=O)N[C@H](CO)c2ccco2)cc1
",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],2.7953,0.853134695564,2.96179743074805
219049,"Cc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@H]23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]42)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][O][C@@H1][C@H1][C][C@@H1][Branch1][=Branch1][C@H1][Ring1][Branch2][Ring1][Branch1][C@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][P][Ring1][=N][C][=C][Ring2][Ring1][O],3.16962,0.750273511675,4.42808041429425
164768,"C[C@H]([NH2+]C[C@H](O)c1ccccc1)[C@@H](C)O
",[C][C@H1][Branch1][#C][NH2+1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][O],0.0527,0.660938028197,4.06574639009854
145985,"C[C@H](C(=O)NC1CC1)N1CCN(C(=O)NCc2cscn2)CC1
",[C][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][#C],0.6374,0.841546392762,2.7925401219997
103373,"CO[C@H]1CCCC[C@@H]1[NH2+]C1COC1
",[C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][C][C][O][C][Ring1][Ring2],-0.0938,0.688594759841,4.66158685113834
142114,"O=[N+]([O-])c1ccc(N2CC[NH+](Cc3nc(COc4ccc(F)cc4)no3)CC2)cc1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][NH1+1][Branch2][Ring1][Branch2][C][C][=N][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][=C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],1.601,0.467196008406,3.23461514679655
107014,"CC[C@H]([NH2+]Cc1ccccn1)c1cc(C)ccc1OC
",[C][C][C@H1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C],2.61332,0.874252335583,3.44687473675614
229526,"COc1cccc([C@@H](c2c(C)nn(-c3ccccc3)c2O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][#C][C@@H1][Branch2][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][O][C][=C][Branch1][C][C][NH1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][=C][Ring2][Ring1][P],4.86254,0.357946085497,3.06772682601638
8247,"CC1(C)C([NH2+][C@H]2CC[C@H]([NH3+])C2)C1(C)C
",[C][C][Branch1][C][C][C][Branch1][N][NH2+1][C@H1][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][=Branch1][C][Ring1][O][Branch1][C][C][C],0.1474,0.650728215256,5.6876869383809
241057,"Cc1nc(C2=C(N)N(C(C)C)CC2=O)sc1C
",[C][C][N][=C][Branch2][Ring1][Ring1][C][=C][Branch1][C][N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][=O][S][C][=Ring1][#C][C],1.68034,0.87555969955,2.8703804279944
54303,"Cc1cc(C)cc(NC(=S)NC(=O)CC2CCCC2)c1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1],3.69674,0.811003242804,2.09208365253429
762,"CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
",[C][C][Branch1][C][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C@H1][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2.6388,0.774715439138,4.92507518660353
52511,"Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(OC(F)F)cc3)ccc12
",[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][Branch1],3.72032,0.645855535825,2.09081523309308
220157,"Cc1nc(C)n(-c2ccc(C(=O)N3C[C@H]4[C@@H](C3)C4(C)C)cc2)n1
",[C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][C][C][C][=C][Ring1][S][N][=Ring2][Ring1][=Branch1],2.61214,0.854023218947,3.29128026027798
110358,"O=C([O-])CN1C(=O)c2ccccc2[C@@H]1O
",[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][O],-1.1168,0.699548102963,3.28739566439494
125733,"COc1cccc(C(=O)Nc2nc(C(C)=O)cs2)c1F
",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][S][Ring1][Branch2][=C][Ring1][P][F],2.7457,0.875708664452,2.13404950168514
216801,"Clc1cc(CN2CCc3cncnc3C2)cc2c1OCCO2
",[Cl][C][=C][C][Branch1][S][C][N][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][Ring1][P][O][C][C][O][Ring1][=Branch1],2.4595,0.850789608693,2.59907246961279
134608,"O=C([O-])[C@@H]1CCC(=O)N(CCCOC2CCCCC2)[C@H]1c1ccco1
",[O][=C][Branch1][C][O-1][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][C@H1][Ring1][P][C][=C][C][=C][O][Ring1][Branch1],2.0486,0.70762789305,3.64301720425002
87341,"Cc1cccc(O[C@@H](C)C(=O)NNC(=O)c2cccs2)c1C
",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring2][C],2.59344,0.849336806476,2.49492579758909
175644,"O=C(CN1CCN(c2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1Cl
",[O][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],4.0132,0.837959038232,2.03767211529752
218410,"Cc1cccc(N)c1-c1nc2cccc(C)c2o1
",[C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],3.69384,0.639437321553,2.23267334454395
32467,"COCCNC(=O)[C@]1(C[C@@H]2CC(c3ccc(F)cc3)=NO2)CCC[NH2+]C1
",[C][O][C][C][N][C][=Branch1][C][=O][C@][Branch2][Ring1][=Branch1][C][C@@H1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][C][NH2+1][C][Ring2][Ring1][Ring1],0.815,0.714734344186,4.13081214984473
4878,"COc1ccc2c(c1)CCC/C2=N\OCC(=O)NCc1ccco1
",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][/C][Ring1][#Branch1][=N][\O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1],2.6616,0.824397232061,2.39410269409991
124186,"CCc1nnc(-c2cccn2CC(=O)NCc2ccc(C)cc2)o1
",[C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring2][Ring1][=Branch1],2.72532,0.752772489274,2.25840270365557
157886,"O=C(OCCN1CCCC1=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1
",[O][=C][Branch1][N][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C@@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C],1.8435,0.75495142957,2.57877289302335
185399,"Cc1cc(C)cc(NC(=O)[C@@H]2CSc3ncc(C)c(=O)n3C2)c1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][C][S][C][=N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring1][N][=C][Ring2][Ring1][=Branch1],2.52916,0.858722611392,3.14785053620088
209139,"COc1cccc2cc(C(=O)NC[C@@](C)(O)CCSC)oc12
",[C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][C][O][C][C][S][C][O][C][Ring2][Ring1][Ring2][=Ring1][S],2.6753,0.816208571124,2.97685820616412
229178,"CCCCN(C)C(=O)c1cn(Cc2cccnc2)nn1
",[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][N],1.5935,0.808625049084,2.26443968203111
14946,"CCCNC(=O)c1cccc(C(=O)NNC(=O)c2cccc(C#N)c2)c1
",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2],1.77288,0.718865321946,1.94474160748263
18152,"Cc1noc(C)c1CCC(=O)N1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=C],1.94674,0.814806162545,3.38408393593256
49996,"CCc1ccc(O)c(C(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c1
",[C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=C][C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring1][#C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#C],3.9814,0.598725402672,2.37268868807802
109653,"O=C1Nc2ccccc2/C1=C\c1cccc(F)c1
",[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][Ring1][=Branch2][=C][\C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.3184,0.746247305356,1.93840211238245
105514,"Cc1ccc(OCc2ccc(C(=O)Nc3nc(CN4C[C@H](C)O[C@@H](C)C4)cs3)o2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][O][O][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=C][S][Ring1][=C][O][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=C],4.48502,0.557048763967,3.10033468896186
187716,"O=C1CCC[C@H]1CCOc1ccc(C(F)(F)F)cc1
",[O][=C][C][C][C][C@H1][Ring1][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],3.8435,0.805761554321,2.58200629601137
61988,"C[C@H](c1ccccc1)[NH+]1CC[C@H](NC[C@](C)(O)c2ccco2)C1
",[C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C@H1][Branch1][P][N][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C],1.4951,0.764344555554,4.75260383492161
193069,"O=[N+]([O-])c1ccc(C2=NOc3cc(Cl)ccc3N2)cc1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][O][C][=C][Ring1][P],3.4143,0.664900407145,2.64183725288132
157849,"COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(F)cc2)c(OC)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2],2.5494,0.6198804971,2.04182746033952
137407,"Cc1nc2c(s1)[C@H](N(C)C(=O)NCCn1cccc1)CCC2
",[C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C@H1][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1],2.97202,0.932808294126,3.47390554898524
201069,"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)C=C1CCCCC1
",[C][C@@H1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][C][C][C][C][Ring1][=Branch1],3.184,0.656877598268,3.01934066849113
200600,"CCC(CC)(NC(=O)Cc1c(F)cccc1F)/C(N)=N/O
",[C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][/C][Branch1][C][N][=N][/O],1.9287,0.326358392326,2.72667191713547
235503,"COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)n2C)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=N][N][=C][Branch2][Ring1][=N][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],4.6288,0.545663281538,2.61476598224884
50593,"C[C@H](Nc1nc2c(N)cccc2o1)[C@H]1CCCO1
",[C][C@H1][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C@H1][C][C][C][O][Ring1][Branch1],2.3894,0.814951259252,3.50670550649133
84146,"CN(CCC#N)C(=O)CC[NH+]1CCC(N2CCC[C@H]2C(N)=O)CC1
",[C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][NH1+1][C][C][C][Branch1][=N][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][C][C][Ring1][=C],-1.25442,0.640605610664,4.28231015734336
238291,"O=C(NCCc1ccc(F)cc1)c1ccc2c(=O)[nH][nH]c(=O)c2c1
",[O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][C][=O][NH1][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N],1.328,0.681973654015,2.12009004380902
107609,"CC(C)C(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc(F)ccc3O2)C1
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][C],2.14,0.910194653728,3.06554506139288
105448,"Cc1nnsc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)o1
",[C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N],2.80222,0.791768777942,2.34770054350909
90107,"CC[NH+]1CCC[C@H](NS(=O)(=O)C[C@@H](C)CCl)C1
",[C][C][NH1+1][C][C][C][C@H1][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Cl][C][Ring1][#C],-0.1521,0.687508374294,5.18974931230804
246589,"Cc1cc2ncn(CC3CCN(C(=O)C(C)(C)CCl)CC3)c2cc1C
",[C][C][=C][C][N][=C][N][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Cl][C][C][Ring1][=N][C][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][C],4.15674,0.737153385535,2.59947264085892
69756,"Cn1cc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3F)CC2)c(-c2cccnc2)n1
",[C][N][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][=C],1.6968,0.603748522829,2.42482695535065
58938,"O=C(CCC1CCCCC1)NNC(=O)C1CCC1
",[O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2],2.2944,0.755501853198,2.00664438526793
86904,"CCc1cnc(NC(=O)CNC(=O)c2ccccn2)s1
",[C][C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring2][Ring1][C],1.469,0.88172351629,2.14845749579629
245509,"Cc1cc(C[NH2+]Cc2c(C)nn(C)c2C)cc(C)c1F
",[C][C][=C][C][Branch2][Ring1][C][C][NH2+1][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][F],2.05648,0.915188748178,3.42724143641708
226570,"CCN(CC(=O)N(C)C)C(=O)c1ccnc(N2CCCC[C@@H]2C)c1
",[C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][Ring1][=N],2.0107,0.831714038186,2.81609671407022
212412,"COc1ccc2c(c1)CCN(S(=O)(=O)CCNC(=O)c1cc(OC)ccc1Br)C2
",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Br][C][Ring2][Ring1][Branch2],2.5842,0.65316839908,2.31331791297422
220718,"CCc1c(C(=O)NC[C@@H]2COc3ccccc3O2)c(=O)cc(C)n1CC[NH+]1CCCCC1
",[C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],1.35772,0.689368451419,4.00521013104105
193122,"CCC1(CNC(=O)C(=O)Nc2cc(C)c(Cl)cc2OC)CC1
",[C][C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][Ring2],2.90192,0.81152710296,2.36821357882952
14443,"[NH3+]C[C@H]1CC[C@@H](C(=O)N2CCCCCC2)O1
",[NH3+1][C][C@H1][C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][O][Ring1][=C],0.1785,0.749873493434,3.70681101532807
42391,"COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1cnc2c(C)cccn2c1=O
",[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch1][C][Ring1][O][=O],1.85462,0.673194248872,3.10694890853809
239057,"C[C@@H](Sc1n[nH]c(N)n1)C(=O)Nc1ccc2ccccc2c1
",[C][C@@H1][Branch1][N][S][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.6594,0.641017190768,2.57512752700721
214025,"Cc1noc2nc(C(C)C)cc(C(=O)N(C)C(C)C)c12
",[C][C][=N][O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][Ring1][S],3.13502,0.851530279234,2.61094424241611
144603,"CC[C@H](C(=O)Nc1c(C)noc1C)n1ccc(C(=O)Nc2c(C)noc2C)n1
",[C][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][N][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][Ring1][#C],2.93488,0.660291831681,3.22305926693067
214199,"C[C@H]1CC(C(=O)OC2CCN(CC(F)(F)F)CC2)C[C@H](C)O1
",[C][C@H1][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1],2.7599,0.74465975888,3.41167817141398
128405,"CCO[C@@H]1CCC[NH+](Cc2ncc(-c3ccc(F)cc3)o2)C1
",[C][C][O][C@@H1][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][C][Ring2][Ring1][Ring1],2.0645,0.923093139952,4.16671168102937
101575,"C[C@H]([NH2+][C@@H]1CCCN(c2cccnn2)C1)c1ccc2c(c1)OCCCO2
",[C][C@H1][Branch2][Ring1][Ring2][NH2+1][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],1.9313,0.913201630673,3.97039178620837
105470,"CCn1c(C)cn2c3c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n(C)c3nc12
",[C][C][N][C][Branch1][C][C][=C][N][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][C][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],2.83282,0.522071144978,2.67671390362596
212284,"Cc1ccc(C2=NO[C@@H](Cn3nnc4ccccc43)C2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][O][C@@H1][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1],2.93292,0.738858651252,2.71021341035464
135862,"CC(C)(C)OC(=O)[C@H]1CC[C@]1([NH3+])C(=O)[O-]
",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][C][C][C@][Ring1][Ring2][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],-1.5313,0.598843092763,4.49169331764653
64745,"C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1C1CCC(C)(C)CC1
",[C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2],2.1769,0.739718962314,3.42602578444384
151719,"Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCO[C@@H](C)C1
",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1],1.83422,0.809951365012,2.58570725791919
50523,"COCCCNC(=O)c1ccc(-n2ccnn2)cc1
",[C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O],1.0336,0.798540167614,2.08632698548256
43846,"Cn1nnnc1SCC[NH2+]C1CCN(c2ncnc3[nH]cnc23)CC1
",[C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][NH2+1][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C],-0.7991,0.45276586681,3.79515373097914
210645,"O=C(NCc1ccccc1COCc1ccccc1)c1cc2ccoc2cn1
",[O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=Branch2],4.4746,0.497089518263,2.26684498673866
68213,"N#CC1=C(N)Oc2cc(OC(=O)c3ccc(F)cc3)ccc2[C@@H]1c1cccc(F)c1
",[N][#C][C][=C][Branch1][C][N][O][C][=C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][C@@H1][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],4.40218,0.494531379213,2.76470760139511
132297,"CCC1(CC)CC[NH+](CC[NH2+]C[C@@H]2CCOC2)C1
",[C][C][C][Branch1][Ring1][C][C][C][C][NH1+1][Branch1][N][C][C][NH2+1][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][S],-0.3187,0.622392005742,5.66480698578127
221301,"CCN1CCC[C@H]1C[NH+](Cc1ccncc1)Cc1cccc2ccccc12
",[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.3042,0.685525467737,3.78661500683448
199463,"C[C@H]1C[C@@H](N[C@@H]2CC(=O)N(CC(F)(F)F)C2)CC[NH+]1Cc1ccccc1
",[C][C@H1][C][C@@H1][Branch2][Ring1][#Branch1][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][C][NH1+1][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3752,0.8304972212,4.60877594436095
146700,"COc1cccc(OC[C@H]2CCCN(C(=O)c3ncoc3C3CC3)C2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][S][=C][Ring2][Ring1][Branch2],3.4918,0.774954717046,2.91018979115225
54151,"COc1c(C[NH2+]CCCn2cnc3ccccc32)c(C)nn1C
",[C][O][C][=C][Branch2][Ring1][Ring1][C][NH2+1][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring2][C],1.24052,0.675472017855,3.3030705422046
22216,"C[C@H]1C[C@@H]1NC(=O)C(=O)Nc1cccc(Oc2ccc(C#N)cc2)c1
",[C][C@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring1][#C],2.81368,0.835103629757,2.82106352293134
93110,"N#CCC(=O)NNC(=O)c1ccccc1C(=O)[O-]
",[N][#C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],-1.27522,0.679136005434,2.64599344796994
43339,"CC(C)C[C@H](C)N(C)C(=O)COc1cccc(F)c1
",[C][C][Branch1][C][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.0975,0.78241248865,2.48947147145745
183810,"Cc1ccc(C[n+]2ccccc2NC(=O)c2ccnc(NC3CC3)c2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][#C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch2],3.55242,0.646101481393,2.55568335828772
232840,"Cn1cnnc1CNC(=O)NNC(=O)c1cccs1
",[C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],0.0208,0.709434112339,2.45547458455016
100133,"COc1cc2c(cc1OC)CN(C(=O)CCC(=O)c1ccc3c(c1)CCC3)CC2
",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2],3.7403,0.681607317288,2.24730032467229
69138,"COC(=O)c1c([O-])n(O)c2ccc(OC)cc2[n+]1=O
",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][N][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N+1][Ring1][=C][=O],-0.3381,0.468759933135,3.26062812904488
48904,"CC(C)(C)C(=O)NC[C@H]1CCCN(c2ncccc2Cl)C1
",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N],3.1137,0.92081459887,2.68718754015789
136071,"COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1ncccc1C(F)(F)F
",[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],2.562,0.863229728178,3.11403293884941
184106,"O=C(NNc1ccccc1Cl)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
",[O][=C][Branch1][N][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C@@H1][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],4.0872,0.701614185684,3.08759263547451
109806,"COc1ccccc1C[NH+]1CCC([C@H](NC(=O)c2ccccn2)c2nccs2)CC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][Branch1],2.5129,0.611978688752,3.83036661414706
190349,"O=C(CCc1ccc2c(c1)OCCCO2)O[C@H]1CCOC1
",[O][=C][Branch2][Ring1][Ring2][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][O][C@H1][C][C][O][C][Ring1][Branch1],2.1126,0.798712528289,2.75129731169892
69055,"O=C([C@@H](c1ccccc1)N1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1)N1CCCC1
",[O][=C][Branch2][Ring2][Ring1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][=N][N][C][C][C][C][Ring1][Branch1],-0.2623,0.793154385093,4.14377610150903
106245,"CC1=C[C@H](NC(=O)CS[C@@H]2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccc(C)cc2)N=N1
",[C][C][=C][C@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][S][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=N][Ring2][Ring1][S],2.58492,0.549726586446,4.03938710032013
201553,"C[C@@H]([C@@H](C)O)[NH+](C)[C@@H]1CCC[C@@H]1C[NH3+]
",[C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][NH1+1][Branch1][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][NH3+1],-1.319,0.549733924378,5.98008252489278
197163,"O=C1c2ccccc2N[C@@H](c2ccc(OCc3cn4ccccc4n3)cc2)N1C[C@H]1CCCO1
",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][P][N][Ring2][Ring1][O][C][C@H1][C][C][C][O][Ring1][Branch1],4.6588,0.438712145242,3.31739696529457
109655,"Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C[NH2+]C[C@H]1CCCO1
",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][NH2+1][C][C@H1][C][C][C][O][Ring1][Branch1],3.35452,0.669028218959,3.37023932102292
161712,"CC(C)(C)C1CCC(=CC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)CC1
",[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch2][Ring1][#Branch2][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][#Branch1],3.9719,0.786650186417,3.20603382796217
51244,"CCc1onc(C)c1NC(=O)C[C@H](C)SC
",[C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][S][C],2.62552,0.859288820436,3.37877140315499
99489,"Cc1ccc(N2C[C@H](C(=O)N3CCN(c4nccn4-c4cccc(Cl)c4)CC3)CC2=O)cc1C
",[C][C][=C][C][=C][Branch2][Ring2][#C][N][C][C@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][S][C],3.84424,0.554393884642,2.92221183978964
17996,"CC(C)Oc1ccc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)cc1C#N
",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][C][=C][Ring1][P][C][#N],3.99778,0.884296476353,3.05126590588238
141762,"Cc1ccc(-c2ncco2)cc1NC(=O)N1CCOC(C)(C)C1
",[C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2],3.29272,0.90724752182,2.56598190315135
171710,"COc1ccc(OCCN(C)C(=O)C(=O)Nc2ccc(C)cc2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][N][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1],2.47952,0.818452157789,1.90901563178104
159272,"Cc1nc2ccccc2n1CCNC(=O)CCNC(=O)c1cccs1
",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],2.34252,0.682933259898,2.11685123617664
59408,"Cc1cc([C@]2(C)NC(=O)N(Cc3cccc4cccnc34)C2=O)c(C)o1
",[C][C][=C][C][Branch2][Ring1][P][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][=O][=C][Branch1][C][C][O][Ring2][Ring1][=Branch2],3.41184,0.720521922243,2.92301011570441
153819,"CNC(=O)[C@@H](C)CN(C)C(=O)Nc1ccc(CCN2CCOCC2)cc1
",[C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C],1.4071,0.777144300386,2.70335700716911
93261,"C[C@H](O/N=C(/N)c1cccs1)C(=O)N1CCN(c2ccccc2)CC1
",[C][C@H1][Branch1][=C][O][/N][=C][Branch1][C][/N][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],2.1223,0.506789936506,2.75513123017292
89005,"Cc1cccc(CN[C@H](C)c2nc(C)cs2)n1
",[C][C][=C][C][=C][C][Branch1][P][C][N][C@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=N][Ring1][S],3.00574,0.892731534273,2.75496772968299
112658,"CC(=O)Nc1ccc(C)c(NC(=O)N2CCCSCC2)c1
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][S][C][C][Ring1][#Branch1][=C][Ring1][P],2.92422,0.87514280332,2.11634296854169
61767,"COC(=O)c1ccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)cc3)ccc2=O)cc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][=Branch2],3.20502,0.664570755945,2.44636286423546
77445,"Cc1n[nH]c2ncc(NC(=O)NCCCC[NH+]3CCCC[C@H]3C)cc12
",[C][C][=N][NH1][C][=N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1],1.62532,0.60537183371,4.35214797348079
40354,"C=CCNC(=S)Nc1sc2c(c1C(N)=O)CCCC2
",[C][=C][C][N][C][=Branch1][C][=S][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][#Branch2],2.1982,0.590016878806,2.49154937893816
77546,"COc1ccc(N[C@@H](C)C(=O)N[C@H]2CCOc3ccccc32)cn1
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][=Branch1],2.5306,0.881337702645,2.96582611320052
27018,"Cc1nn(C)c(C)c1CNC[C@H](c1cccs1)[NH+]1CCCC1
",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1+1][C][C][C][C][Ring1][Branch1],1.60804,0.855598689937,4.20980664788634
154485,"O=C([O-])c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1N1CCSCC1
",[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][N][C][C][S][C][C][Ring1][=Branch1],1.5432,0.833852651758,2.62318228187673
24787,"O=C1c2ccccc2N[C@H](c2cccc(Br)c2)N1Cc1ccco1
",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][Ring1][P][C][C][=C][C][=C][O][Ring1][Branch1],4.8088,0.675274923322,2.72194994084344
46165,"COC1CC[NH+](CCNC(=O)[C@H]2CCCS2)CC1
",[C][O][C][C][C][NH1+1][Branch1][#C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][S][Ring1][Branch1][C][C][Ring1][S],-0.3081,0.747606296237,4.63655577501778
195474,"C[NH+](C)C[C@@H](O)CNC(=O)c1ccccc1Br
",[C][NH1+1][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],-0.3157,0.723165083896,3.53493286346226
197054,"CC(C)(C)CC(C)(C)[NH2+]Cc1ncn(-c2ccccc2)n1
",[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O],2.5455,0.916696179342,3.3058828777266
126353,"CC(C)(C)c1nc(CNc2ccc(OC(F)F)cn2)no1
",[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2][=N][O][Ring1][P],2.9756,0.905508926677,2.69166271857541
167479,"CC(C)n1cc(C(=O)NCC2CCCCC2)c(=O)c(C(=O)N2C[C@H](C)O[C@H](C)C2)c1
",[C][C][Branch1][C][C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][O],2.9887,0.790576020972,3.34771421304512
220206,"CC1CCC(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)C2)CC1
",[C][C][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=C],2.3463,0.719454190314,2.95388597032595
141243,"CCc1nn(C)c(OC)c1CNC(=O)NC[C@@H]1CCO[C@@H]1C(C)C
",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Branch1][C][C][C],1.8514,0.800554310977,3.75807621961584
194006,"COc1ncnc(NCc2c(C)noc2C)c1[N+](=O)[O-]
",[C][O][C][=N][C][=N][C][Branch1][=C][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],1.61034,0.653311644856,2.62872726392291
201393,"COC(=O)[C@H](C)Sc1nc2ccc(Br)cc2c(=O)n1CC(C)C
",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][Branch1][C][C][C],3.4686,0.428364048019,2.6962492955061
50691,"CC[C@@H]1S/C(=N\c2cccc(Cl)c2)NC1=O
",[C][C][C@@H1][S][/C][=Branch1][=N][=N][\C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][Ring1][=N][=O],2.9691,0.873116180785,3.48538385396
95893,"CC(=O)c1ccc(OCCSCC(C)C)cc1
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][S][C][C][Branch1][C][C][C][C][=C][Ring1][=C],3.6572,0.53245226774,1.93900144272435
44766,"COCC1CC[NH+]([C@@H]2CCC[C@@]([NH3+])(C(=O)[O-])C2)CC1
",[C][O][C][C][C][C][NH1+1][Branch2][Ring1][Ring1][C@@H1][C][C][C][C@@][Branch1][C][NH3+1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2][C][C][Ring1][S],-2.3991,0.633046262891,5.70754658794042
167835,"CCc1cnc(C)nc1N(C)Cc1cnn(C)c1C
",[C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C],2.02574,0.846652710006,2.73400663583221
114681,"CCC(=O)N1CCC[C@H](C(=O)Oc2cccc(C(=O)N(C)C)c2)C1
",[C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][Ring2][Ring1][Ring2],1.9424,0.627738180097,2.56489811267162
117099,"CC(C)[C@H](C)NC(=O)c1cccc(SCC#N)c1
",[C][C][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch1][S][C][C][#N][=C][Ring1][#Branch2],3.07658,0.8196357404,2.71224502752352
207050,"C[C@@H](CNC(=O)N1CCC(OC[C@H]2CCCO2)CC1)C[NH+]1CCCCC1
",[C][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],1.0609,0.716124593204,4.29543422271923
97465,"CC[C@@H](Nc1ccc2nnc(C)n2n1)c1nc(C(F)(F)F)cs1
",[C][C][C@@H1][Branch2][Ring1][C][N][C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=Ring1][#Branch2][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2],3.47122,0.76910656138,3.35533082466242
204469,"CC(C)[NH2+]C[C@@H](C)C(=O)OC(C)(C)C
",[C][C][Branch1][C][C][NH2+1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],0.936,0.69952038983,4.00081618408402
214116,"CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
",[C][C][N][C][Branch2][Ring1][#Branch1][S][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][S],3.1669,0.400105907142,3.06674570180391
119839,"Cc1nn(C)cc1[C@H](C)NC(=O)N1CCC(OCC(C)C)CC1
",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][C][Ring1][O],2.63612,0.90336216644,2.95307141532176
78999,"C[C@H]1CC([NH+]2CCN([C@@H](C)C(F)(F)F)CC2)C[C@@H](C)O1
",[C][C@H1][C][C][Branch2][Ring1][#Branch1][NH1+1][C][C][N][Branch1][=N][C@@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring1],1.0937,0.832163136987,5.33818708344644
172964,"NC(=O)C[C@@H](NC(=O)c1cccc(C(=O)N2CCCC2)n1)C1CCCCC1
",[N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1],1.8717,0.800067093504,2.83644401777237
156126,"CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)Cc3cccc(C)c3)c2n1
",[C][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=N][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=N][Ring2][Ring1][N],2.05212,0.459224598389,2.52277323698222
246966,"CN1CC[C@H](CNC(=O)Cn2ccc(=O)[nH]c2=O)c2ccccc21
",[C][N][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],0.2765,0.863668607514,2.9285514857691
242542,"C[C@H](CO)[NH2+]CCCOc1cccnc1
",[C][C@H1][Branch1][Ring1][C][O][NH2+1][C][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1],-0.2053,0.634027344224,3.81219254034939
28405,"COC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C)o2)ccc1Cl
",[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][\C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][O][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][Cl],5.1927,0.413431273505,2.38135077481964
50974,"CC[C@@H](C)[C@@H](C[NH3+])N1CCc2ccccc2C1
",[C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][NH3+1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],1.7013,0.849620784242,3.50321043452932
76409,"Cn1ncnc1CNC(=O)N(CC[NH+](C)C)Cc1ccc(F)cc1F
",[C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],-0.0504,0.755327182555,3.32345993182882
164832,"COc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3=C(C)OCCS3)CC2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][C][S][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],3.591,0.727607622918,2.40970037115848
125708,"Cc1cnc(CN2CC3(CCC2=O)CC[NH+](CCc2nccn2C)CC3)cn1
",[C][C][=C][N][=C][Branch2][Ring1][P][C][N][C][C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=O][C][C][NH1+1][Branch1][O][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][C][C][=N][Ring2][Ring1][O],0.54872,0.834725032116,4.31543027370168
223994,"CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSc2cccc[n+]2[O-])C1
",[C][C][Branch1][C][C][C][C@@H1][C][C@@][Branch1][C][C][Branch2][Ring1][Ring2][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1][C][Ring2][Ring1][Branch1],2.8393,0.485227263541,4.36595119497286
242209,"C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H]1CSC(=O)N1
",[C][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1],2.5776,0.888808447269,3.1437227867986
4915,"O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cnc2ccccc2n1
",[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],3.8121,0.532833204301,1.87145985364792
169655,"C[C@]1(CNC(=O)N2CCC(OCc3ccccc3F)CC2)CCCS1
",[C][C@][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][C][C][C][S][Ring2][Ring1][Branch2],3.802,0.835511897215,3.24380046094216
48611,"CCC[C@@H]1CCC(=O)[C@H](C(C)C)C1
",[C][C][C][C@@H1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2],3.4279,0.639776773279,3.3114951136866
159363,"Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C
",[C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][C],3.65924,0.829982930255,1.84983385657486
143556,"CSC[C@H]1CCN(C(=O)Nc2ccc(Br)nc2C)C1
",[C][S][C][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][C][C][Ring1][S],3.36932,0.839097170749,3.11962110007523
187677,"CC(C)(C)C(=O)N1CCC(C(=O)OCCCc2ccccc2)CC1
",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C],3.4471,0.600204257398,1.99525392913353
173163,"CCCC(CCC)CC(=O)N1CCC[C@H]1c1c(C)n[nH]c1C
",[C][C][C][C][Branch1][Ring2][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C],4.29654,0.782707523839,3.19981306114521
58506,"C/[NH+]=C(/NCCC(=O)Nc1ccc(C)cn1)N1CCC[C@@H](C)C1
",[C][/NH1+1][=C][Branch2][Ring1][Ring2][/N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1],0.10652,0.558687136339,3.42370106874526
35627,"O=[N+]([O-])c1ccc(-n2nnnc2SCc2cccc(Cl)c2)cc1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],3.5162,0.389342143404,2.08345935339341
57528,"CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O
",[C][C][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][S][Ring1][=N][NH1][C][Ring2][Ring1][=Branch2][=O],3.50362,0.441717299745,2.38616236452634
28769,"CCc1cc2c(Nc3cnn(CC(=O)N(C)C)c3)ncnc2s1
",[C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=N][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Ring1][O][N][=C][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1],2.282,0.778024853969,2.6416032049265
228088,"CC(C)(C)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1
",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.3703,0.572571076644,2.30059004466266
166022,"Cc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H](N2CCCC2=O)C1
",[C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][N],2.53302,0.781097247788,2.72178707466242
4593,"COc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(=O)[O-])C2=O)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][O][/C][=C][\S][C][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1][O][C],-0.3938,0.658522420237,2.54546654255142
225543,"COc1cc(NC(=O)C[NH+]2CCCN(c3ncccn3)CC2)ccc1Cl
",[C][O][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][#Branch1][Cl],0.8723,0.822464903763,3.6687799449984
225382,"CN(CC(=O)N1CCC(OCc2cccnc2)CC1)c1ccccc1
",[C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7256,0.807765447878,2.17561435524935
18138,"Brc1c[nH]c(-c2nc(-c3cccs3)no2)c1
",[Br][C][=C][NH1][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][Ring1][#C],3.5557,0.767557674999,2.76310952281151
122531,"C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)S(=O)(=O)c2nccn2C)C1
",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring2][Ring1][Ring2],1.0868,0.848216177885,3.69228685018297
78340,"C#CCN[C@H]1CCCC[C@H]1[C@@H]1CCCC[NH2+]1
",[C][#C][C][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][C][C][C][NH2+1][Ring1][=Branch1],0.8839,0.691172616964,4.87463383158967
222825,"O=C(Cc1ccc([N+](=O)[O-])cc1)NC[C@H](c1cccs1)N1CCOCC1
",[O][=C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],2.3885,0.59355762821,2.66816640653687
242709,"COC(=O)c1c(C)sc(-c2c(-c3ccc(OC)c(OC)c3)[nH]c3c2c(=O)n(C)c(=O)n3C)c1[O-]
",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][S][C][Branch2][Ring2][#Branch2][C][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][NH1][C][=C][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O-1],2.14662,0.4315360549,3.1847050054665
103644,"CN1C(=O)NC(=O)/C(=C2\C[C@H](c3cccs3)NN2)C1=O
",[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][=Branch1][P][=C][\C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][N][Ring1][#Branch2][C][Ring2][Ring1][C][=O],0.2494,0.522024604992,3.45760567949761
206181,"COc1ncccc1C(=O)N1Cc2nn(-c3ccc(C)c(C)c3)c(-n3cccc3)c2C1
",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][Branch1],3.83944,0.493943036429,2.76289471483835
88722,"CSc1ccccc1C(=O)NNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
",[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],3.1824,0.377638462943,2.17996385917716
65830,"CCOc1cc2c(cc1NC(=O)Cc1csc(-c3ccsc3)n1)O[C@H](C)C2
",[C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][O][C@H1][Branch1][C][C][C][Ring2][Ring1][=Branch1],4.7749,0.618614870632,2.96583909192898
5903,"CO[C@@H](C[NH2+][C@H](C)C1CCOCC1)c1cccc(Cl)c1
",[C][O][C@@H1][Branch1][#C][C][NH2+1][C@H1][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.406,0.875353795264,3.96826020476036
42081,"Cc1cccc(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2],3.23152,0.871115456713,1.97021277463818
12873,"C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccco1
",[C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][O][Ring1][Branch1],4.2133,0.45397281998,3.19378321572181
141911,"COc1ccc(-c2csc(NC(=O)CSc3ccc(NC(C)=O)cc3)n2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],4.5079,0.532965523205,1.98726023697036
56346,"CC(C)=CC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
",[C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][N][N][=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][C][C][Ring2][Ring1][#Branch1],2.9938,0.79507905087,2.56641580196608
230978,"CSCc1c(C(=O)Nc2cc(C)nn2-c2ccccc2F)oc2ccccc12
",[C][S][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1],5.18132,0.486472869567,2.41447292927805
49655,"COc1cccc(C(=O)N2CCN(C(=O)Cn3cnc4ccccc43)CC2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2],2.0295,0.700081984173,2.01894771560283
85916,"CC(C)CCn1nnnc1[C@H](C(C)C)[NH+]1CCN(c2ccccc2)CC1
",[C][C][Branch1][C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],1.8214,0.826890404584,3.87699014874061
26276,"COc1ccccc1NC(=O)CNc1cccc(C#Cc2ccccc2)c1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],4.1456,0.649558147413,1.96916899981271
107095,"C[NH+]1CCN(Cc2ccc(F)cc2Cl)CC1
",[C][NH1+1][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C],0.8094,0.821073396378,3.4333792445791
84125,"CS[C@@H]1CC[C@@H](NC(=O)N2CCC(CC(=O)N3CC[NH+](C)CC3)CC2)C1
",[C][S][C@@H1][C][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S][C][Ring2][Ring1][Branch2],0.4391,0.756306248965,4.29954769246428
55988,"CC(=O)Nc1cccc(NC(=O)c2cc(Cl)c[nH]2)c1C
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][=C][Ring1][#C][C],3.18722,0.800400624592,2.12123551567116
231676,"CCCCS(=O)(=O)NCc1cn(C)nc1C
",[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C],0.94802,0.823100634789,2.41688908357731
188426,"CC[C@@H]1CCc2c(sc(NC(=O)COCC(=O)[O-])c2C(N)=O)C1
",[C][C][C@@H1][C][C][C][=C][Branch2][Ring1][#Branch2][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][C][=Branch1][C][=O][O-1][=C][Ring1][=C][C][Branch1][C][N][=O][C][Ring2][Ring1][Branch1],0.0669,0.74764585736,3.31139009664045
140495,"CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nnc(C3CCC3)s2)[C@H]1c1ccc2c(c1)OCO2
",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][Ring1][=Branch2][C@H1][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],4.0835,0.60459877629,3.36269865314761
89474,"O=C(c1cc(Cl)ccn1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
",[O][=C][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring1][#C],2.6056,0.628333524122,2.04425791711219
93700,"CCc1nc2ccccc2n1C[C@@H](O)COc1ccc(F)cc1
",[C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.1777,0.749047801968,2.40185333340368
90032,"Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)oc2c1
",[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][O][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=C],3.89274,0.571153181505,2.98604362604233
160815,"C#Cc1cc(F)c(NC(=O)N[C@H]2CCCC[C@H]2C(N)=O)c(F)c1
",[C][#C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][F][=C][Ring2][Ring1][Branch1],2.1117,0.747977336649,3.32885931247578
18768,"COC[C@@H](C)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
",[C][O][C][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],1.0491,0.60509935589,2.5919845936294
111722,"COc1ccc(OC[C@H](C)NS(C)(=O)=O)cc1
",[C][O][C][=C][C][=C][Branch1][S][O][C][C@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C],1.0117,0.839440915313,2.33463085677329
215426,"C[C@@H]1OCC[C@H]1C(=O)N(C)Cc1nc2c(s1)CCCC2
",[C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1],2.4053,0.859696671285,3.58703672297899
4689,"COc1ccc(-c2nc(CN3CCNC(=O)C3)c(C)o2)c2ccccc12
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][=N][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Branch1][C][C][O][Ring1][=C][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1],2.74362,0.778686198,2.35688918177135
132588,"COc1cccc(CC(=O)N2CCN(Cc3csc(C)n3)CC2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1],2.34702,0.835314366806,2.02432845616393
82981,"C=CCS(=O)(=O)NCCCO
",[C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O],-0.5258,0.442514414922,2.80323269703994
28437,"O=S1(=O)CC[C@@H](C2(O)[C@H]3CCC[C@H]32)C1
",[O][=S][=Branch1][C][=O][C][C][C@@H1][Branch1][=C][C][Branch1][C][O][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1][C][Ring1][=N],0.5821,0.710653741765,4.31955384613373
19617,"NC(=O)[C@H](c1ccc(F)cc1)N1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21
",[N][C][=Branch1][C][=O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2],4.1963,0.622956057781,2.76377670459169
192894,"O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)C(=O)Nc1ccccc1F
",[O][=C][Branch2][Ring1][=N][N][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],1.6826,0.728664254731,2.74684713018275
68209,"CCCNC(=O)CNC(=O)N1CCC[C@@H](COCC)C1
",[C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Branch1][C][O][C][C][C][Ring1][#Branch2],0.9707,0.742593897435,2.63275567949761
72203,"CCC(=O)Nc1ccc(Cl)c(NC(=O)N(C)Cc2cnn(C)c2)c1
",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][Ring1],3.0859,0.859446587065,2.20363979699701
41275,"CCC[C@H]([NH2+]C1CCN(S(=O)(=O)c2cnn(C)c2)CC1)C1CCCCC1
",[C][C][C][C@H1][Branch2][Ring1][=C][NH2+1][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1],1.8856,0.786300446889,3.83084129219175
110498,"CN(Cc1ccccc1)C(=O)CSc1ncn[nH]1
",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][Ring1][Branch1],1.5554,0.838192498703,2.1124908697789
162862,"Cc1ccn2cc(-c3ccc(NC(=O)[C@H]4C[C@H]4C)cc3)nc2c1
",[C][C][C][=C][N][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][C][=C][Ring1][=N][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1],3.90422,0.771018993229,2.89370293039632
228787,"CC(C)Cn1ccnc(N[C@@H]2CC[C@@H]([NH+](C)C)C2)c1=O
",[C][C][Branch1][C][C][C][N][C][=C][N][=C][Branch1][S][N][C@@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][Ring1][#C][=O],0.3768,0.837062343538,4.27636592430398
219591,"O=C(Nc1ccccc1)NC1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][C],3.2935,0.589369103452,2.10893957971622
59937,"Cc1ccc(NC(=O)c2n[nH]c3c2CCC3)cc1C(=O)N(C)C
",[C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][N][Branch1][C][C][C],2.16092,0.914466405818,2.30531813835845
217629,"O=C(NCC[C@H](O)c1ccccc1)Nc1ccc2c(c1)OCO2
",[O][=C][Branch1][S][N][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.6605,0.789492517831,2.40971517454761
61498,"Cc1ncc([C@@H](C)NCC2(c3ccccc3C)CC2)s1
",[C][C][=N][C][=C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][S][Ring2][Ring1][Ring1],4.14234,0.858868340728,3.05216062455256
108340,"CCOc1ccc(-c2[nH]ncc2C(=O)NCc2ccccn2)cc1Cl
",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Cl],3.4538,0.693418178025,2.21724546694587
209223,"C[NH+](C)[C@H]1CCN(C(=O)C(=O)c2ccccc2)C[C@H]1CCC(=O)[O-]
",[C][NH1+1][Branch1][C][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][S][C][C][C][=Branch1][C][=O][O-1],-1.239,0.550655899068,4.25716503080466
32650,"C[C@H](Cc1nnc(NC(=O)CC(C)(C)C)s1)c1ccccc1
",[C][C@H1][Branch2][Ring1][=Branch2][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.259,0.85983608968,2.68204408258279
217455,"O=C(Cc1c[nH]c2cc(Cl)ccc12)NC[C@H]1CN2CCCC[C@@H]2CO1
",[O][=C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#Branch2],2.7333,0.87550767998,3.19123640867573
213943,"Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)NCc3ccccc3Cl)C2=O)cc1C
",[C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch2][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N][C],2.56644,0.743020104752,3.25309906674564
210609,"CN(CC(C)(C)C)C(=O)c1cccc(C(=O)N[C@@H](CO)c2ccco2)c1
",[C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][P],2.8611,0.825511778968,2.85559366547511
57514,"O=C(NC[C@H]1CC[NH+](C2CC2)C1)c1c[nH]c2nccc(Cl)c12
",[O][=C][Branch1][P][N][C][C@H1][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C][=C][NH1][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring1][#Branch1],1.0133,0.798541487009,4.52169124833706
121857,"Nc1cc[nH+]cc1[C@@H](O)c1cncc(Br)c1
",[N][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],1.3221,0.881308120326,4.25602385396
145006,"CCOc1ccc(CN2C(=O)c3ccccc3[C@H]2C(=O)NC[C@H]2CCCO2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2],3.0776,0.7742646175,2.94834215333087
152038,"Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)NC1CCCC1
",[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],3.4421,0.657925045407,2.37704203850544
113296,"Cc1nc(C(=O)OC[C@@H]2CC(=O)N(C)[C@H]2c2cccc(Cl)c2)cs1
",[C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][S][Ring2][Ring1][#Branch1],3.48132,0.761987604197,3.36667049996236
125328,"CCCCOc1ccc(CN2C(=O)C3(OCCCO3)c3c(C)ccc(C)c32)cc1OC
",[C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][O][C][C][C][O][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][P][C][=C][Ring2][Ring1][Branch2][O][C],4.62744,0.578914561299,3.09260083046581
119613,"C[C@H]1CCC[C@]2(CC1)C[NH+]=C(N)N2c1ccccc1F
",[C][C@H1][C][C][C][C@][Branch1][Branch1][C][C][Ring1][#Branch1][C][NH1+1][=C][Branch1][C][N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F],1.38,0.822320033358,4.47073007729916
47369,"CC[C@@H]([NH3+])[C@H](c1ccccc1F)N1CCC(C)(C)C1
",[C][C][C@@H1][Branch1][C][NH3+1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1],2.6192,0.888399562988,3.8559047044973
148525,"C=C(C)[C@@H](O)c1ccc2c(c1)OCO2
",[C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.0248,0.731979192078,2.85112093471801
190964,"CCCn1nccc1C(=O)NC[C@@H](O)c1ccc(C(C)C)cc1
",[C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],2.8799,0.818882814251,2.66733274773935
194917,"COc1ccc2c(CC(=O)Oc3ccccc3C(F)(F)F)coc2c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],4.6083,0.48679509443,2.24072398342939
118079,"COc1ncnc(NC[C@@H]2CCCC[C@@H]2C)c1[N+](=O)[O-]
",[C][O][C][=N][C][=N][C][Branch1][N][N][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],2.6316,0.656157627899,3.28335209313515
138582,"CC(=O)Oc1cc2c(C(=O)NCc3ccccc3)c(C)oc2c2ccccc12
",[C][C][=Branch1][C][=O][O][C][=C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][O][C][=Ring1][S][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1],4.74972,0.395700250474,2.17137254466266
80386,"COc1cc(C(=O)NNC(=O)c2cc(-c3ccccc3)[nH]n2)cc(OC)c1C
",[C][O][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][C],2.47712,0.589450986387,2.24983208215049
587,"O=C(Nc1cccc2ccccc12)NC1CC[NH+](CC(F)F)CC1
",[O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2],2.2737,0.790739314139,3.27723280399002
89354,"O=C(NCc1ccnc(OCC(F)F)c1)N1CCC[C@H]2CCC[C@H]21
",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O][N][C][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2],3.1996,0.882837519769,3.27231373861858
74193,"COCCO[C@@H](C)C(=O)N1CCC(OC2CCCCC2)CC1
",[C][O][C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N],2.3782,0.677572338299,2.83547697755666
216452,"CCC[NH2+][C@H](CC)c1ccc(-c2cscc2Br)cc1
",[C][C][C][NH2+1][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][S][C][=C][Ring1][Branch1][Br][C][=C][Ring1][N],4.6021,0.756942104244,4.05739047598234
95803,"O=C(NCC#CCOc1ccc2c(c1)OCO2)c1cccc(Br)c1
",[O][=C][Branch2][Ring1][=Branch1][N][C][C][#C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],2.99,0.810514679306,2.34744313366035
179010,"CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2cc([N+](=O)[O-])ccc2C)C2=C1C(=O)CC(C)(C)C2
",[C][C][S][C][S][C][=C][C][=Ring1][Branch1][C@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][Branch1][P][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],6.0176,0.304483797636,3.59620624770962
109877,"COc1ncccc1C(=O)N1CCN(CCNC(=O)c2ccsc2)CC1
",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][S],1.3395,0.835027996141,2.22996056638674
105764,"COC(=O)[C@@H]1C[NH+](Cc2ccc(F)cc2C)C[C@@H]1C
",[C][O][C][=Branch1][C][=O][C@@H1][C][NH1+1][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C@@H1][Ring1][=C][C],0.95792,0.838140409178,4.46452609128039
234574,"COc1cccc(C(=O)Nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@@H]4C=C[C@H]3C4)cc2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][=C][C@H1][Ring1][=Branch2][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N],2.0742,0.718812207982,4.15732944120443
93491,"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NCCCN1C[C@H](C)O[C@@H](C)C1
",[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2],2.83244,0.456369904082,3.15598654637778
35436,"C[C@@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)[NH+]1CCN(c2ccc(O)cc2)CC1
",[C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][S][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N],3.3248,0.394660168814,3.5232631843214
82562,"Cc1cc(=O)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(-n2nc(C)cc2C)n1
",[C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch2],2.95478,0.741094742191,2.36262887244093
194624,"Cc1nn(C)c(Oc2cccc(-n3ccnc3)c2)c1[N+](=O)[O-]
",[C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],2.61472,0.543894917156,2.55067621078477
7194,"CCCNC(=O)NCC(=O)N1CCC(Cc2ccccc2)CC1
",[C][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],2.1769,0.847261357744,1.95376075199481
193400,"N#CCNC(=O)CN1C(=O)CCCc2cc(N)ccc21
",[N][#C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][=N],0.57788,0.632442073743,2.36309491627056
84068,"COc1ccc(OC)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][S][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][=C][Ring2][Ring1][=Branch2],3.34944,0.473564194739,2.2657930387611
232649,"C=CCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1
",[C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch1],2.3038,0.85307270619,2.59091053678181
75719,"COc1ccc(CN[C@H](C)[C@H]2CCC[NH+](C)C2)cn1
",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C@H1][Branch1][C][C][C@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][C][=N][Ring1][P],0.493,0.829455448128,4.40542944433759
239115,"CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Cc1cccc(Cl)c1
",[C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],0.6442,0.852254550601,2.68959449224484
182797,"CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cn1
",[C][C][N][C][=C][Branch2][Ring2][=C][/C][=C][/S][C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][=Ring2][Ring1][#Branch1][C][=N][Ring2][Ring1][#C],3.1518,0.474886088234,3.12008970336201
146793,"C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1nc(-c2ccc(F)cc2)oc1=O
",[C][C@@H1][C][C][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O],2.4319,0.86487418242,3.07027187768912
215501,"CCc1ccc(OCC(=O)N/N=C/c2ccc(Br)s2)cc1
",[C][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],3.6021,0.610810381673,2.13837208197063
175574,"Nn1c([S-])nnc1CN1CCN(c2ccccc2)CC1
",[N][N][C][Branch1][C][S-1][=N][N][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],0.2199,0.659978334729,2.72676380600152
201120,"CS[C@H]1CCC[C@H]1[NH+](C)CC1(CO)COC1
",[C][S][C@H1][C][C][C][C@H1][Ring1][Branch1][NH1+1][Branch1][C][C][C][C][Branch1][Ring1][C][O][C][O][C][Ring1][=Branch1],-0.2059,0.727780276209,5.26003014166258
47361,"CCN(Cc1ccccn1)C(=O)NCc1ccc(C(C)(C)C)cc1
",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],4.1108,0.864960141577,2.05742109331264
32926,"Cc1cccc(CN2CCN(CC(=O)N3CCC(C)CC3)C(=O)C2=O)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][P][=O][=C][Ring2][Ring1][=Branch2],1.42432,0.773920032429,2.2382307539526
179323,"OC[C@@]1(CCc2ccccc2)CCC[NH+](Cc2cnc(N3CCOCC3)s2)C1
",[O][C][C@@][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][O][C][Ring2][Ring1][#Branch2],1.7699,0.74664500094,4.15742826250435
76920,"O=C1CN(C(=O)c2cc3ccccc3[nH]c2=O)CCN1
",[O][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][C][N][Ring2][Ring1][Ring1],0.1001,0.792141090625,2.18856275895419
70755,"COc1ccc2cc(/C([O-])=C(/C#N)C(=O)N3CCCC3)c(C)nc2c1
",[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][Branch1][C][O-1][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],1.7692,0.487551734051,2.81870398342939
18510,"O=C(C[C@@H](O)c1ccccc1)NCc1ccc(-c2cccnc2)cc1
",[O][=C][Branch1][=C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N],3.4885,0.710099886189,2.32351194671665
18764,"CCc1ccc(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2C)cc1
",[C][C][C][=C][C][=C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][C][=C][Ring1][=N][C][C][=C][Ring2][Ring1][Branch2],4.63006,0.679124737253,2.15171410484828
62111,"CCN(C(=O)Nc1cc(NC(C)=O)c(F)cc1F)[C@H](C)c1cccc(OC)c1
",[C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][F][C][=C][Ring1][O][F][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],4.5468,0.72576862714,2.732476809914
94313,"O=C(CNC(=O)c1cccc(F)c1)OCC(=O)N1CCCc2ccccc21
",[O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.0781,0.821488554121,2.04435753026959
72997,"CCc1cccc(C(=O)N2CCN(Cc3ccncc3)CC2)c1O
",[C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][O],2.3076,0.938544054526,2.04423481067898
60299,"Cc1noc(Cl)c1CC(=O)N[C@H](C)Cc1c(Cl)cccc1Cl
",[C][C][=N][O][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],4.23312,0.831857479282,2.88254565887535
10373,"C[C@@H](NS(=O)(=O)c1cccc2cnccc12)c1ccccc1
",[C][C@@H1][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2743,0.790620583153,2.38460445008414
139490,"CSc1ccc2c(c1)CCN(C(=O)c1c(C)cc(C)[nH]c1=O)C2
",[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][C][Ring2][Ring1][C],2.91214,0.855228383846,2.46982559028153
15488,"Fc1ccc([C@@H](Cl)Cc2nc3ccccc3o2)c(F)c1F
",[F][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][Cl][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Branch1][C][F][=C][Ring2][Ring1][Ring1][F],4.7677,0.491612380392,2.91573704337239
117619,"CCOC(=O)c1sc(NC(=O)CCC(=O)[O-])c(C#N)c1C
",[C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Ring1][C][#N][C][=Ring1][#C][C],0.5735,0.781924391354,2.74418235669591
27411,"CCn1cnnc1-c1cccc(NC(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)c1
",[C][C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring2],-0.1035,0.733669805522,3.63056911372904
227566,"O=C(C[NH+]1CC[C@@H](O)C1)Nc1cc(F)ccc1F
",[O][=C][Branch1][N][C][NH1+1][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],-0.4472,0.713266391894,4.23754608637298
56388,"C[C@H](NC(=O)[C@@H](C)Sc1ccccc1)c1ccc2c(c1)CCC(=O)N2
",[C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2],3.9293,0.773162805971,2.88731728550679
14851,"Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)cc3n2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][N][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],3.11112,0.651477123773,2.39719996425627
97625,"C[C@H](Oc1ccc(Cl)cc1Br)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
",[C][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],3.2392,0.536766833498,2.54740558313492
51455,"Cc1cccc(-n2nnnc2SCC(=O)N(C)[C@@H]2CCCc3ccccc32)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][S][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][O],3.59882,0.604372160161,2.80616873524014
97056,"Cc1nn(C)c2ncc(NC(=O)N(C)[C@H](C)CS(C)(=O)=O)cc12
",[C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C],1.17352,0.912983845165,3.11137500026141
89674,"CC[NH2+]C[C@@H](CC1CCOCC1)c1cccc(Cl)c1
",[C][C][NH2+1][C][C@@H1][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.8236,0.847266299143,3.61974949696136
223537,"C[C@H]([NH3+])[C@H](c1ccsc1)N1CCO[C@H](C#N)C1
",[C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][O][C@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2],0.64398,0.874160778406,4.62687080060235
67394,"NC(=O)c1ccc(NC(=O)NCc2ccc(F)cc2)c(F)c1
",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring1],2.3854,0.810421220885,1.7643430293179
35562,"Cc1n[nH]c(C)c1C[C@H](C)C(=O)N1CCCCC[C@H]1CC(C)C
",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][C][Branch1][C][C][C],4.02244,0.858849868705,3.36793403775051
135492,"COc1cc(Br)ccc1S(=O)(=O)NCc1cccnc1
",[C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],2.3312,0.893085627368,2.00980041077605
176002,"CC(C)(C)c1ccc(C=C2C[NH2+]C2)cc1
",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][NH2+1][C][Ring1][Ring2][C][=C][Ring1][O],1.9445,0.720626512906,3.1833154827814
148467,"NS(=O)(=O)c1ccc(NC(=O)CSC2=NC(=O)C3=C4CCCC[C@H]4SC3=N2)cc1
",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Branch1][C][=O][C][=C][C][C][C][C][C@H1][Ring1][=Branch1][S][C][Ring1][=Branch2][=N][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],2.2864,0.724811552437,3.58528412752501
177584,"CN1C(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N(C)C1=O
",[C][N][C][=Branch1][C][=O][C][=Branch2][Ring2][C][=C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][N][=O],3.3701,0.279123834366,2.42576877945489
25246,"CN(C(=O)c1ccc(-c2ccco2)[nH]c1=O)c1ccc(Oc2ccccc2)cc1
",[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring1][O][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],4.7038,0.515339737593,2.27841766877397
194749,"CC[C@]1(C)C[C@@H]([C@H](Br)C(C)C)CCO1
",[C][C][C@][Branch1][C][C][C][C@@H1][Branch1][#Branch2][C@H1][Branch1][C][Br][C][Branch1][C][C][C][C][C][O][Ring1][N],4.0012,0.674456796039,4.13606760071173
164063,"O=C(N[C@@H]1CC[NH+]2CCCC[C@H]12)C(c1ccccc1)c1ccccc1
",[O][=C][Branch1][#C][N][C@@H1][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1444,0.884999894382,4.07827463373262
45264,"Cc1cccc(-n2nnnc2SC[C@@H]2CNC(=O)O2)c1C
",[C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][N][=N][N][=C][Ring1][Branch1][S][C][C@@H1][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C],1.47964,0.870131613476,3.11465515288999
158895,"O=C(Nc1ccc(-n2cccn2)cc1)c1nc[nH]n1
",[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][N][=C][NH1][N][=Ring1][Branch1],1.2427,0.744358210853,2.67196597649155
42910,"C[C@H]1CCC[C@@]1(C[NH3+])Sc1ccccc1
",[C][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][Ring1][C][NH3+1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5794,0.834080916917,4.06494036594706
226918,"CCNC(=O)NNC(=O)CSc1cccc2cccc(Cl)c12
",[C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][O][Ring1][#Branch1],2.9356,0.587819381788,2.21756008175251
20387,"Cc1nn(C[C@@H]2Cc3ccccc3S2)cc1C[NH3+]
",[C][C][=N][N][Branch1][#C][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][#C][C][NH3+1],1.65042,0.91946564249,3.83330577501778
69142,"CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)NCC#Cc1ccccc1
",[C][N][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][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.7783,0.816332365268,2.31222611749316
183346,"CCCNC(=O)CN(C)C(=O)[C@@H]1CC[NH2+][C@H]1C
",[C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][NH2+1][C@H1][Ring1][Branch1][C],-1.0572,0.678776339032,4.15915654656945
155693,"COc1cccc(C(=O)Nc2sc(SC)nc2-c2ccccc2)c1OC
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][S][C][Branch1][Ring1][S][C][=N][C][=Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][O][C],4.8015,0.589585466403,2.20113177636595
133581,"O=C1c2ccccc2S(=O)(=O)N1CNc1cccc(C(F)(F)F)c1
",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],2.9195,0.910404659446,2.48091322357044
134667,"CCn1c(N)c(C(=O)C[NH+]2CCC(C)CC2)c(=O)[nH]c1=O
",[C][C][N][C][Branch1][C][N][=C][Branch1][P][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][C][=O],-1.3638,0.630885756253,3.84590272974391
54704,"CN(CCc1cccs1)[C@H](C[NH3+])c1cc(F)c(F)c(F)c1
",[C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][Branch1][Ring1][C][NH3+1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2],2.6229,0.813832393329,3.50817135978654
173887,"CCOC(=O)c1cccc(N[C@@H](C)[C@H]2CCCO2)n1
",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C@@H1][Branch1][C][C][C@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][=C],2.2377,0.828394452087,3.07459119364918
146576,"ON(c1ccccc1)[C@H](Br)[C@@H](Br)c1ccccc1
",[O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][Br][C@@H1][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][=Branch1],4.7394,0.455888151355,3.21002404112412
166433,"O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)NC(=S)N1c1ccccc1
",[O][=C][/C][=Branch2][Ring1][=Branch1][=C][\C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][N][C][=Branch1][C][=S][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.8622,0.497591549545,2.23727687407905
215424,"Cc1ccc2c(NC(=O)c3cc(-c4ccccc4Cl)no3)n[nH]c2n1
",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][N][=N][NH1][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2],3.82702,0.565014066534,2.50463008233049
203003,"CC[C@@H]([NH2+][C@H](c1ccccc1)C(C)C)c1nc(C)cs1
",[C][C][C@@H1][Branch2][Ring1][C][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1],3.86332,0.83189239588,3.97125126895932
78125,"CC(C)C[C@@H]1CNC(=[NH2+])N1c1ccccc1Cl
",[C][C][Branch1][C][C][C][C@@H1][C][N][C][=Branch1][C][=NH2+1][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],1.2794,0.86088646093,3.56925672313635
204648,"CN(C)C(=O)C[NH+](C)CC(=O)NC1CCCCCCC1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2],-0.1816,0.759565190849,3.61340152365346
221671,"CCOc1ccccc1C(=O)N[C@H](C(=O)N1CCCC[C@@H]1C)C(C)C
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][C],3.2407,0.846443751909,2.69416962899919
64234,"O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1F)C1c3ccccc3C2(Cl)c2ccccc21
",[O][=C][C@@H1][C@H1][Branch1][P][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],4.5728,0.42112822236,3.93103814589783
115211,"NC(=S)N1N=C(c2ccccc2)C[C@H]1c1cccs1
",[N][C][=Branch1][C][=S][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][O][C][=C][C][=C][S][Ring1][Branch1],3.1428,0.851088653798,2.7976303361222
81329,"Cc1ccc(CCNC(=O)c2cc3sccc3n2CCc2ccccc2)o1
",[C][C][=C][C][=C][Branch2][Ring1][=C][C][C][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch2],4.81942,0.479177261801,2.33772557235409
215194,"Cc1ccoc1[C@@H](C)[NH2+][C@H](C)c1cccc([N-]S(C)(=O)=O)c1
",[C][C][C][=C][O][C][=Ring1][Branch1][C@@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch2][N-1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O],2.93842,0.879831830676,4.94946663295244
121714,"C=CCN(C(=O)[C@H](C)S(C)(=O)=O)c1nc(-c2ccccc2)cs1
",[C][=C][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O],2.7622,0.74726113982,2.94990877795913
98694,"CCc1n[nH]c(SCCCOc2ccc(C#N)cc2)n1
",[C][C][C][=N][NH1][C][Branch2][Ring1][C][S][C][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring2][Ring1][C],2.79998,0.62215484319,2.51678688292459
212741,"Cc1ccc([C@H](N)CCN2CCOC(C)(C)C2)cc1F
",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C@H1][Branch1][C][N][C][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C][F],2.63482,0.91812828985,2.89838613903807
218200,"Cn1nc(NC(=O)c2ccc(C(F)(F)F)cc2)c2c1NC(=O)C[C@H]2c1ccco1
",[C][N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1],3.7583,0.67541188796,3.2775526078252
133704,"Cc1ccccc1N1CCN(C(=O)/C=C/c2cnn(C)c2)[C@H](C)C1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][/C][=C][/C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][P],2.47902,0.813972938277,2.84444017355191
124583,"C[C@@H](CO)C[NH2+][C@@H]1CCOC2(CCOCC2)C1
",[C][C@@H1][Branch1][Ring1][C][O][C][NH2+1][C@@H1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O],-0.0936,0.74858807038,5.17187757530739
70691,"Cc1c([C@@H](C)NC(=O)c2ccc(NS(C)(=O)=O)cc2)cnn1C
",[C][C][=C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=N][N][Ring2][Ring1][Branch1][C],1.59102,0.874679553966,2.53849917143662
98249,"CCOC(=O)c1ccccc1NC(=O)c1ccccc1
",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.1156,0.856317932219,1.40453279944002
169188,"Cc1cc(C(=O)NCCCOc2ccccc2)no1
",[C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][C],2.18192,0.810975535301,1.81365341904899
230769,"COc1cccc(-c2nnc(S[C@H]3CCCC[C@@H]3O)n2N)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][O][S][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][N][Ring1][=N][N][=C][Ring2][Ring1][Ring2],2.0631,0.842494875749,3.16377476482057
35244,"CCc1c(C(=O)/C=C/c2ccc(NC(C)=O)cc2)oc2ccccc12
",[C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1],4.8497,0.512823371919,2.22489175621998
80764,"CCOc1ccccc1NC(=O)Cc1c(C)nc2nc(SC)nn2c1C
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][Ring1][S][C][=N][N][Ring1][#Branch1][C][=Ring1][N][C],3.04294,0.66332408263,2.34796247155007
101954,"Cc1cc(S(N)(=O)=O)cc(NC(=O)CSCc2ccccc2)c1C
",[C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C],2.82274,0.819151689153,2.04326147531869
207418,"Nc1ccc2oc(NCc3ccsc3)nc2c1
",[N][C][=C][C][=C][O][C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][=N][C][Ring1][N][=C][Ring1][S],3.0836,0.68740417466,2.47720904337902
32824,"Nc1cc(-c2cccs2)no1
",[N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2],1.9853,0.708053286543,2.57679168245108
2106,"COC(=O)Cn1cc(/C=C2/C(=O)N(c3cccc(F)c3)C(=O)N=C2[O-])c2ccccc21
",[C][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Ring1][#C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2],2.2624,0.47676276831,2.91983898211699
60874,"CN(C(=O)c1ccc(N2CCCC2)nc1)[C@@H]1CCc2ccccc2C1
",[C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],3.3113,0.848080892557,2.63976948096323
23865,"CSc1ccc(O[C@@H](C)C(=O)Nc2c(C)cnn2-c2ccccc2)cc1
",[C][S][C][=C][C][=C][Branch2][Ring1][=N][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],4.30862,0.632513633869,2.66205750840797
9009,"CCOC(=O)C1=C(C)/C(=N\Nc2ccc(F)cc2)N=C1C
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][/C][=Branch1][=C][=N][\N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][#C][C],2.9052,0.678729632902,2.53549958860193
21467,"O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCN(c2ccccc2Cl)CC1
",[O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C@H1][C@@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N],1.7957,0.578147690347,4.07765390335514
229891,"CC[C@H](C)c1ccccc1OCC[NH+]1CCOCC1
",[C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],1.494,0.849326463035,3.97175900745087
81386,"Cc1cncc(NC(=O)c2cc3cc(C)ccc3nc2C)c1
",[C][C][=C][N][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1],3.80736,0.756992718388,2.09833576413465
149677,"Fc1cccc2c1OCC[C@H]2NCc1nncn1C1CC1
",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C@H1][Ring1][=Branch1][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1],2.3655,0.938859089707,3.14462462325569
134302,"CC[C@@H](C)n1c([C@@H]2CCC[NH2+]2)nc2cc(C(F)(F)F)ccc21
",[C][C][C@@H1][Branch1][C][C][N][C][Branch1][Branch2][C@@H1][C][C][C][NH2+1][Ring1][Branch1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][C],3.4244,0.90661972445,4.21009805792092
36195,"CC(C)(C)C(=O)COC(=O)c1cc2ccccc2cc1O
",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O],3.3174,0.863454960323,2.05016102933905
10361,"c1ccc2c(c1)C[C@H](C[NH2+]C(C1CC1)C1CC1)S2
",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][S][C][NH2+1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][S][Ring1][#C],2.4554,0.859727804564,4.07636701762133
170686,"Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1[N+](=O)[O-]
",[C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],2.40582,0.647976982673,1.97628981252567
192980,"Cc1ccc(NC(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)cc1
",[C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl][C][=C][Ring2][Ring1][=Branch2],4.73352,0.674238854851,1.74605688672393
169024,"CC(C)c1noc(CN2C(=O)[C@H](C)N(c3ccc(F)cc3)C2=O)n1
",[C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][=N][Ring2][Ring1][Branch1],2.6894,0.800915992752,2.89958902176252
178775,"COc1ccc([C@@H]2CN(C(=O)c3cc(=O)[nH]c([O-])n3)C[C@H]2NC(C)=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][O-1][=N][Ring1][Branch2][C][C@H1][Ring1][#C][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][=Branch2],-0.4036,0.780586449296,3.60563908375755
211923,"CCNC(=O)c1ccc(CNS(=O)(=O)c2ccccc2Cl)cc1
",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C],2.5682,0.836700291754,1.79460059028153
138467,"Cc1nn(C)c2sc(C(=O)Nc3ccc(OCC[NH+](C)C)cc3)cc12
",[C][C][=N][N][Branch1][C][C][C][S][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][O][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2],1.71882,0.709993440179,3.01306837903379
136023,"COc1ccccc1Nc1nc2ccc(N)cc2[nH]1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],2.8973,0.622895796171,2.03915691555249
129878,"C[C@@H](NC(=O)c1cc2c(s1)CCC2)c1ccc(-n2cncn2)cc1
",[C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O],3.3085,0.779857506832,2.74824972106322
109949,"Cc1c(F)cccc1NCc1cc(Cl)cc2c1OCOC2
",[C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1],4.26612,0.881114676651,2.44391746658601
221070,"C[NH+](C)CCCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1
",[C][NH1+1][Branch1][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],0.9474,0.743940549859,3.22508966750642
232555,"CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2CCN(c3ccccc3)CC2)cc1
",[C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1],2.3665,0.802579263605,1.94421767124494
40986,"CN(C)S(=O)(=O)c1ccc(N2CCO[C@@H](C#N)C2)c(N)c1
",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][O][C@@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2][C][Branch1][C][N][=C][Ring1][#C],0.24788,0.822690008524,3.17610863467137
155281,"O=C1[C@@H](c2ccsc2)N(c2ccc(Cl)cc2)C(=O)CN1c1ccccc1F
",[O][=C][C@@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.6617,0.612664734095,2.85869316862152
86270,"CC(C)CNC(=O)NC(=O)Cn1nnc2ccccc2c1=O
",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],0.2733,0.86321059347,2.1068560179686
112756,"Cc1cc(=O)n(CC(=O)Nc2cccc(C)c2C)c(-c2cccc(Cl)c2)n1
",[C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2],4.12766,0.710501044321,2.10895488491494
98232,"CCCc1cc(OCC(=O)[O-])nc(Nc2ccc(C#N)cc2)n1
",[C][C][C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring2],1.17308,0.826801870899,2.77748935877265
118157,"Cc1oc(C(=O)NCCn2cccc2)cc1S(=O)(=O)N(C)C
",[C][C][O][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][=C][C][=Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C],1.06982,0.87236358601,2.55005335718676
245833,"C[C@H](O)CN(C)C(=O)NCCCC[NH+]1CCCC1
",[C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1],-0.5325,0.559287474965,4.43690403537281
244880,"CCOc1ccc(-n2c(C)c(C)c3c2ncn2nc(-c4ccccc4O)nc32)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=C][Ring1][S][Ring1][N][C][=C][Ring2][Ring1][O],4.45634,0.462003974507,2.53599496297075
208738,"Cc1cc([C@@H](C)NC(=O)NNC(=O)c2cccc(N(C)C)c2)c(C)s1
",[C][C][=C][C][Branch2][Ring1][#C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=C][Branch1][C][C][S][Ring2][Ring1][Branch2],3.13614,0.723725035893,2.78506765551229
30212,"C/C(=C\CC[NH3+])C[C@@H]1CCCO1
",[C][/C][=Branch1][Branch1][=C][\C][C][NH3+1][C][C@@H1][C][C][C][O][Ring1][Branch1],1.1338,0.639049239135,4.05644508481588
22277,"CC(C)NC(=O)c1ccc(NCC(=O)NCc2ccccc2F)cc1
",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1],2.6922,0.720729048325,1.83582090650631
203863,"CCOC1CC[NH+](CC[C@H]2CCC[C@H]2O)CC1
",[C][C][O][C][C][C][NH1+1][Branch1][O][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][O][C][C][Ring1][=C],0.6213,0.754703306965,4.78075849182916
198195,"Cc1cc2c(cc1C)[C@@H](c1cc([N+](=O)[O-])ccc1Cl)CC(=O)N2
",[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][P][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2],4.33914,0.629787372425,2.85782086587121
240773,"Cc1nn(CC(=O)N(C[C@@H]2CCOC2)C2CC2)c(=O)c2ccccc12
",[C][C][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1],1.73242,0.837161004788,2.85214845660846
173848,"C[C@H]1CCCCN1C(=O)NCc1ncnn1C
",[C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=N][N][Ring1][Branch1][C],0.8991,0.843460768681,2.83071484506761
64315,"C[C@H]1CN(c2ccc(CNS(=O)(=O)Cc3ccccc3)c[nH+]2)C[C@H](C)O1
",[C][C@H1][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][Ring2][Ring1][C][C][C@H1][Branch1][C][C][O][Ring2][Ring1][=Branch2],1.7339,0.839791077213,3.87165663217321
28992,"CCOC(=O)c1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(OC)cc2)cc1
",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][/N][=C][\N][C][=Branch1][C][=O][S][\C][Ring1][=Branch1][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1],4.3994,0.742760994997,2.54972056723263
78321,"C[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C1CCCCC1
",[C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][C][C][C][C][Ring1][=Branch1],1.4777,0.695868722131,3.14571043839904
124608,"COc1ccc(Cl)cc1C1(CNS(=O)(=O)c2cccs2)CCOCC1
",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][O][C][C][Ring1][S],3.4368,0.788030350756,2.53692945936191
132266,"CSCC[C@@H](NC(=O)C1=Cc2cc(Cl)ccc2OC1)c1nc2ccccc2[nH]1
",[C][S][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],4.6027,0.591826155798,3.07295847882989
19166,"COc1ccc2c(c1)[C@H](N)[C@H]([NH+](C)CC(C)(C)C)CC2
",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C@H1][Branch1][=C][NH1+1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C],1.5706,0.888197179103,4.37220655261477
56736,"C[C@@H](Oc1ccc(Cl)cc1)C(=O)NNC(=O)Cn1ccc2ccccc21
",[C][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.9096,0.671503654111,2.49940449385495
153684,"CC(C)c1nnc(SCC(=O)Nc2nncs2)o1
",[C][C][Branch1][C][C][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][O][Ring1][#C],1.7753,0.84262497695,2.61761271105979
11288,"N#Cc1ccc(OC(=O)c2ccccc2SCC(N)=O)c(Cl)c1
",[N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][N][=O][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1],3.00828,0.504614623856,2.18415780181999
147628,"C[NH2+][C@H](Cc1nc([C@@H]2CSCCS2)no1)C(C)(C)C
",[C][NH2+1][C@H1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C@@H1][C][S][C][C][S][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][C][C][Branch1][C][C][C],1.7411,0.924934833773,4.87058577516829
213699,"CCC(CC)[NH+](CC(C)C)[C@@H]1CCC[C@@H]1C[NH3+]
",[C][C][C][Branch1][Ring1][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][NH3+1],1.1265,0.67938137845,5.59513158655553
126939,"C[NH2+]C[C@@H](Cc1ccccc1OC)c1cccc(F)c1
",[C][NH2+1][C][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.3538,0.860282280526,3.15226744930675
147526,"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)C1
",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][Ring2][Ring1][=Branch2],-0.4405,0.774051490761,3.83063355547108
26153,"Cc1ccc(CC(=O)Nc2ccccc2Sc2nc(Br)nn2C)cc1
",[C][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch2],4.21842,0.648673917163,2.32778038027198
87353,"CCc1cccc(C)c1NC(=O)[C@H](C)O/N=C(/N)Cc1ccccc1C
",[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][/N][=C][Branch1][C][/N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],3.72434,0.439469523828,2.79628832961379
170648,"CNC(=O)[C@H]1CCC[NH+]1Cc1cc(Br)c(OC)s1
",[C][N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][S][Ring1][Branch2],0.8125,0.869779084086,5.1332427017576
244720,"N/C(=N\OCCCCC(F)(F)F)C(F)(F)F
",[N][/C][=Branch1][#C][=N][\O][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],2.5701,0.267974732602,2.99293534214008
70638,"CCn1nc(C)c(CNC(=O)C(=O)Nc2ccc3cc[nH]c3c2)c1C
",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1][C],2.25604,0.638133142384,2.4111107966162
109916,"C[C@H](CC(=O)[O-])NC(=O)[C@@H]1Cc2ccccc2O1
",[C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],-0.3652,0.817289789451,3.3631947017576
179459,"COc1ccc([C@H](C)[NH2+]C[C@@]2(C)CCCO2)c(O)c1
",[C][O][C][=C][C][=C][Branch1][P][C@H1][Branch1][C][C][NH2+1][C][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][P],1.5943,0.858313745873,4.14734891014652
239946,"O=C([O-])/C=C/c1cc(F)cc(CSc2ccncc2)c1
",[O][=C][Branch1][C][O-1][/C][=C][/C][=C][C][Branch1][C][F][=C][C][Branch1][O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][#C],2.2761,0.6266467343,2.79974656462221
163551,"Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],3.94844,0.88650434108,2.33123208616081
23036,"O=S(=O)(/N=C(\[O-])[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)c1cccs1
",[O][=S][=Branch1][C][=O][Branch2][Ring1][=N][/N][=C][Branch1][C][\O-1][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1],3.0181,0.603612691207,3.62012866716829
53501,"CC[NH+](CC)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][O][Ring1][#C],2.1801,0.923084172678,3.24079163104225
7694,"COc1ccc(C(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=C],2.4718,0.456284641728,2.0630813453736
139918,"Cc1cnc2c(c1)nc(CCCl)n2-c1ccc(F)c(C)c1
",[C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][Ring2][C][C][Cl][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2],3.95774,0.662247737996,2.44927725798106
18627,"Cc1ccc(CNC(=O)[C@H](C)C2CCN(C(=O)[C@H]3C=c4cc(Cl)ccc4=[NH+]3)CC2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=NH1+1][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=C],0.70242,0.734161021213,3.91003575559186
61847,"Cc1cncc(C(=O)N2CCCc3cc(C)ccc32)c1
",[C][C][=C][N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Ring1],3.29144,0.779598152454,2.11913765773962
109803,"COc1cccc(NC2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][Ring1][P][=C][Ring2][Ring1][Branch2],3.3201,0.645105206267,1.97131556014973
46484,"Cc1c(C(=O)NCc2cc(C#N)ccc2F)oc2ccc(Cl)cc12
",[C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1],4.3354,0.737609815771,2.22961351581551
240825,"C[NH2+][C@@H](CC(C)C)[C@@H]1CCc2cccnc21
",[C][NH2+1][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2],1.7193,0.827071922287,4.18545175111402
200614,"CCCCN(C)C(=O)C1CC[NH+](C2CCC(C)CC2)CC1
",[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N],2.1185,0.828639573542,3.75553983946737
53268,"Nc1cc(C(=O)OCCF)ccc1Cl
",[N][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][F][=C][C][=C][Ring1][N][Cl],2.0485,0.625724499514,2.11505467476096
143741,"Cc1cc([C@@H](O)[C@]2(C[NH3+])CCc3ccccc3C2)c(C)s1
",[C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][O][C@][Branch1][Ring1][C][NH3+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Branch1][C][C][S][Ring2][Ring1][Ring2],2.81554,0.893753736452,3.9844884346594
229294,"C[C@@H](NC(=O)c1ccccc1Cn1cccn1)c1cccc(C(F)(F)F)c1
",[C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],4.4412,0.687732765455,2.59028571291932
99671,"CCOC(=O)N1CCC2(CC1)NC(=O)N(C1CC[NH+](Cc3cccc(F)c3)CC1)C2=O
",[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C][C][Ring2][Ring1][=Branch1][=O],0.9159,0.702420724867,3.98412635494134
180774,"COC(=O)c1cc(CNC(=O)C[C@H](C)c2ccccc2)oc1C
",[C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring2][Ring1][C][C],3.18462,0.819195542141,2.53359837273935
221959,"Cc1ccc(CNC(=O)[C@@H]2CCCN(c3nc4ccccc4[nH]c3=O)C2)o1
",[C][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][Ring1][P][O][Ring2][Ring1][#Branch2],2.35732,0.740262383333,2.78213258305324
177204,"CC(C)C(=O)NC[C@H]1CCCN(C(=O)N[C@H](C)c2ccc(Cl)s2)C1
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][P],3.6563,0.807197611286,3.10457342241305
98860,"Oc1ccc(Cl)cc1CN(CC(F)F)C1CC1
",[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][C][Ring1][Ring1],3.2751,0.86460492499,2.44820303669006
147728,"O=S(=O)(c1ccc(F)cc1)N1CCCN(Cc2cc(-c3ccco3)on2)CC1
",[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][N][Branch2][Ring1][C][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][C][C][Ring2][Ring1][C],2.9703,0.643027203881,2.30242121987634
148589,"C=CC[C@@H]1C(C)=NN(C(=O)c2ccc(C)cc2)[C@]1(C)O
",[C][=C][C][C@@H1][C][Branch1][C][C][=N][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@][Ring1][#C][Branch1][C][C][O],2.72752,0.855873769347,3.50907343013148
55283,"Cc1ccc(C2=NCC(=O)N(CC(=O)N3CCCCC3)c3sc4c(c32)CCC4)cc1
",[C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=N][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][S][C][=C][Branch1][#Branch1][C][=Ring1][Branch1][Ring2][Ring1][Ring2][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],3.74172,0.736223904066,2.65026289215464
188681,"CC(C)[C@H](NC(=O)[C@@H](C)Oc1ccccc1Cl)c1ccccn1
",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1],4.0158,0.837968999851,2.83951054873952
216803,"Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnc(C)o4)cc3)CC2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][P][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C],3.37964,0.563466111793,2.1689789664762
141670,"O=C(/C(=C\C=C\c1ccccc1)c1nc2ccccc2o1)c1cccnc1
",[O][=C][Branch2][Ring1][N][/C][=Branch1][N][=C][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1],5.2025,0.270706525509,2.49227826953033
241873,"COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc4[nH]ccc4c3)c3ccccc3C(=O)N2C)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@@H1][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=C],4.7257,0.474628740073,3.05518632250945
120174,"COc1ccccc1OCC(=O)Nc1ccc(Br)c(Cl)c1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2],4.1286,0.827893009571,1.70090672343087
164241,"C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCC(C(=O)N(C)C)CC1
",[C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O],0.864,0.853473171141,2.70747501110207
83956,"COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)on2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C@@H1][C][=C][Branch1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][Ring1][#C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][O][O][C],3.85642,0.480826746015,2.84231429200427
152649,"Brc1ccc(-c2nnc(COc3ccccc3Br)o2)cc1
",[Br][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2],4.8406,0.591029098003,1.99002268726697
191770,"COCC(=O)Nc1cccc(C(=O)Nc2cccc(OC)c2)c1
",[C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring1][P],2.5324,0.857376157749,1.62943444753005
139280,"COc1ccc([C@@H](O)[C@H]2CCCN2C(=O)CCc2nc(-c3ccsc3)no2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][Branch1][C][O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][O],3.4639,0.624338463361,3.2212580873968
8009,"COc1ccc(Br)cc1-c1nnc2n(Cc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n12
",[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=N][N][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],2.5678,0.381821656942,2.60921405008824
248709,"C[NH2+][C@H](Cc1ccccn1)c1cc(C(F)(F)F)ccc1F
",[C][NH2+1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F],2.7165,0.86023949618,3.45530531204118
21632,"O=C(Nc1ccc(F)c(F)c1F)c1cc2c(s1)CCC2
",[O][=C][Branch1][P][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1],3.9064,0.809074929917,2.2034759602266
171809,"Cc1cc(C)cc(NC(=O)CS[C@@H](C)[C@H](C)O)c1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][S][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][=C][Ring1][P],2.74444,0.857638128987,3.00315350944991
201965,"C=C(C)CN(CC)C(=O)[C@H](C)[n+]1ccc(Cc2ccccc2)cc1
",[C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N+1][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],3.5505,0.551204443438,3.12276090361202
165417,"Cc1ccc(C)c(OC2CCN(C[C@H](O)CN3CCOCC3)CC2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][O][C][C][C][N][Branch1][#C][C][C@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][Branch2],1.83974,0.855581955134,2.69247738401908
245940,"CCCCC[C@H](C)[NH2+][C@H]1CC[C@H]([NH+](C)C)C1
",[C][C][C][C][C][C@H1][Branch1][C][C][NH2+1][C@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2],0.5842,0.606452460866,5.65731091089334
61199,"C[C@@H](NC(=O)c1cnc([C@@H]2CCCO2)s1)c1ccc(-n2ccnc2)cc1
",[C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O],3.6713,0.725806505008,3.3269121579419
114102,"CC[C@@H]([NH2+][C@@H](COC)c1ccc(F)c(F)c1)c1cnn(C)c1
",[C][C][C@@H1][Branch2][Ring1][=Branch1][NH2+1][C@@H1][Branch1][Ring2][C][O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1],2.1005,0.854399190216,4.13808897847577
93592,"CCOC(=O)c1c(NC(=O)c2cc3cccc(OC)c3oc2=O)sc(C)c1C
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][Ring1][N][=O][S][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][C],3.90894,0.497454849545,2.29495679541191
217129,"CCCCc1ccc(CC(=O)NC2(C(N)=O)CCCCC2)cc1
",[C][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],2.8761,0.805310247138,2.16939184397975
11171,"Cc1ccccc1C(=O)NCCNC(=O)c1nc(Cn2nc(C)c(Cl)c2C)no1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][S][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][O][Ring1][=C],2.05286,0.572040720437,2.46232645998276
144843,"COc1cc(OC)c(C(=O)N(C)CCC(C)C)cc1OC
",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][P][O][C],2.8305,0.77050914019,1.9925389501025
148864,"CN(CC[NH+]1CCCC1)[C@@H](C(=O)Nc1ccccc1)c1ccccc1
",[C][N][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9769,0.814253140353,3.52946073491476
201642,"O=C(Nc1nc2c(s1)CCCC2)c1cc(F)ccc1Br
",[O][=C][Branch1][P][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br],4.1758,0.844091925491,2.18551174680844
167339,"Cc1cccnc1NC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1
",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][/C][=C][\S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C],2.96622,0.831398051247,2.24072465919364
183421,"C[C@H](NC(=O)N1CC[C@@H](Nc2ccccc2)C1)c1ccc2c(c1)OCCO2
",[C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],3.4148,0.851638195305,2.87477194451705
184014,"CC(C)[C@H](C)N1C[C@H]2CCCC[NH+]2C[C@@H]1C
",[C][C][Branch1][C][C][C@H1][Branch1][C][C][N][C][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C],1.1724,0.750489664674,5.41704365617723
166818,"N#Cc1ccsc1NC(=O)CCCOc1ccc(Cl)cc1Cl
",[N][#C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],4.72428,0.728870421007,2.13188142170289
162806,"O=C(NC[C@H]1Cc2cccc(F)c2O1)c1c(F)cccc1F
",[O][=C][Branch2][Ring1][Ring1][N][C][C@H1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],2.8374,0.940099350324,2.67731178790761
102114,"Cc1noc(C)c1C(=O)N1CCC2(CCC(=O)N(CCCn3cc[nH+]c3)C2)CC1
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][Ring1][#C][C][C][Ring2][Ring1][Ring2],1.84214,0.77155502599,3.99258615740815
116490,"COC(C)(C)CNC(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
",[C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2],3.0333,0.853222137,3.4914417300582
183034,"COc1cc(OC)cc([C@H]2CCN(C(=O)c3c(F)cccc3Cl)C2)c1
",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch2][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][#C][=C][Ring2][Ring1][#Branch1],4.126,0.788389217087,2.5582954059971
177160,"Cc1n[nH]c(-c2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)n3)cc2)n1
",[C][C][=N][NH1][C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][C][=C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][#Branch2],2.75222,0.57735797697,2.5441590979327
170125,"Cc1ncsc1CN(C)[C@H](C[NH3+])CC(=O)N(C)C
",[C][C][N][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C@H1][Branch1][Ring1][C][NH3+1][C][C][=Branch1][C][=O][N][Branch1][C][C][C],-0.02788,0.813370834219,3.88691080460358
218560,"COc1cccc(CN(C[C@H]2CC(c3ccccc3)=NO2)C(=O)NC(C)C)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][C][C][N][Branch2][Ring1][Ring1][C][C@H1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2],3.8084,0.768995463213,2.73331176942817
99209,"O=C(NCCCn1nc2n(c1=O)CCCC2)Nc1ccc(N2CCCS2(=O)=O)cc1
",[O][=C][Branch2][Ring1][Branch1][N][C][C][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][Ring1][Branch2][N][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N],1.1328,0.669535878954,2.68281088425876
101718,"Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)C(=O)c3ccccc3)cc2)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][N][=Ring2][Ring1][#C],3.69164,0.480621508079,2.65673970765173
47778,"COc1cc(C)ccc1NC(=O)[C@@H]1CC(=O)N(C(C)C)C1
",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2],2.19902,0.927214454744,2.46556531483331
88301,"c1ccc2c(c1)CCSC[C@@H]2[NH2+]C[C@@H]1C[NH+]2CCN1CC2
",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][S][C][C@@H1][Ring1][Branch2][NH2+1][C][C@@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1],-0.8369,0.797106435129,6.05494423789761
30150,"CCC(=O)N[C@@H]1CCC[NH+](CCc2ccc(OC(F)(F)F)cc2)C1
",[C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Ring2][Ring1][Ring1],1.7012,0.830752876956,4.04870517275226
113565,"C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1S(=O)(=O)c1ccccc1
",[C][C@@H1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.243,0.939206527874,2.92913410643183
215145,"CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)cc2c1
",[C][C][O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][P][C@H1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],3.816,0.474121148645,3.12045593178012
136433,"C=CCNC(=O)CSc1nnc2cc(C)c3ccc(OC)cc3n12
",[C][=C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Ring1][S][Ring1][=N],2.59382,0.54931641457,2.44303936507599
242928,"Cc1[nH]c2ccc(C(=O)N[C@@H]3CC[C@H]([NH+](C)C)C3)cc2c1C
",[C][C][NH1][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C],1.58014,0.798941006549,3.88742819663466
196182,"C[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1cccc(Cl)c1
",[C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.1888,0.912796398788,2.40440335118304
164899,"Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2[nH]1
",[C][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][=C][C][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O],3.19082,0.683434448385,2.09439139081651
212830,"Cn1cc(C[C@@H](C[NH3+])c2cccc(F)c2)cn1
",[C][N][C][=C][Branch2][Ring1][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring1][S],1.1274,0.857386630552,3.34406965275991
120822,"CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(C2CC2)C[C@@H]1Cc1ccccc1
",[C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C@@H1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.4153,0.673697006804,2.77450401495465
127498,"CC[C@H](Cc1ccc(C)cc1)NC(=O)NNC(=O)c1cc(C)oc1C
",[C][C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C],3.17016,0.718889782459,2.726427216795
18043,"Cc1cc(NC(=O)c2cc3c([nH]c2=O)CCCC3)ccc1C(N)=O
",[C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][N][=O],1.91332,0.807224978476,2.28929870525293
208972,"O=C(Nc1ccc(Br)cc1F)[C@H]1C[C@H]2CC[C@@H]1O2
",[O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1],3.0942,0.899494650279,4.02581389337007
1523,"CC(C)(C)c1nc(CNC(=O)N[C@H]2CCCC2(C)C)no1
",[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][=N][O][Ring1][P],2.745,0.89323658736,3.31279689378068
148464,"COc1cc(-c2noc(-c3cnn(-c4ccccc4)c3)n2)ccn1
",[C][O][C][=C][C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=N][Ring1][S][=C][C][=N][Ring2][Ring1][=Branch1],2.9929,0.569294764548,2.31436801525762
114876,"CC[C@H](C)[NH+]1CCN(c2nc(Br)cn3ccnc23)CC1
",[C][C][C@H1][Branch1][C][C][NH1+1][C][C][N][Branch1][P][C][=N][C][Branch1][C][Br][=C][N][C][=C][N][=C][Ring1][#Branch2][Ring1][Branch1][C][C][Ring1][S],0.9952,0.919465486144,4.60438890679663
159090,"O=C(CNc1ccc(C(F)(F)F)cn1)N1CCCC1
",[O][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1],2.1347,0.920669933068,2.12890032233439
131805,"C[NH+](C)[C@@H]1CC[C@H](NC(=O)c2ccc(OCC(N)=O)cc2)C1
",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][C][Ring2][Ring1][Ring1],-0.6539,0.680501591742,3.64257825968637
238682,"CC(=O)N1CCN(Cc2cccc(NC(=O)c3ccc(C)c(C)c3)n2)CC1
",[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][S][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring1][P][C][C][Ring2][Ring1][Branch2],2.61484,0.900657240745,2.05613608329551
134670,"COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc3ccccc32)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C@H1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=N],4.4228,0.468286724057,2.66190297063334
1379,"C=C(Br)CN1CCN(c2cc(C)[nH+]c(C)n2)CC1
",[C][=C][Branch1][C][Br][C][N][C][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=NH1+1][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring1][=C],1.54314,0.856792854797,3.57366557983807
78205,"Cc1ccc(CCC(=O)N[C@@H]2CCCC[C@H]2C)o1
",[C][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][O][Ring1][P],3.21552,0.876299346888,2.81077426736846
23830,"COc1ccc(OC)c(S(=O)(=O)NCC#CCOc2ccc(C)nc2)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2],1.76792,0.74681941634,2.49105962644996
161689,"Cc1noc(C)c1CC(=O)Nc1ccc2c(C)n[nH]c2c1
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.65736,0.77122655715,2.39668768822878
170277,"O=C(CCS(=O)(=O)c1ccccc1)NCC#CCOc1ccccc1F
",[O][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.1881,0.755558903008,2.30732054975472
103967,"O=c1c(NCc2ccccc2Cl)c(-c2ccccc2)c1=O
",[O][=C][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O],3.2151,0.740713147819,1.93575208197063
235714,"CC(C)[C@@H](C[NH3+])[C@H](O)CC12CC3CC(CC(C3)C1)C2
",[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C@H1][Branch1][C][O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2.4679,0.788285094871,5.29144380729683
210324,"CC(=O)N(c1cccc(Cl)c1)c1nc(CN2CCC[C@H]2[C@@H]2CCC[NH+]2C)cs1
",[C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][C][Branch1][P][C][N][C][C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][=C][S][Ring1][P],3.1226,0.79840851709,4.35406118650138
164896,"O=C(C[C@H]1S/C(=N/c2cccc3ccccc23)NC1=O)Nc1cccc(C(F)(F)F)c1
",[O][=C][Branch2][Ring1][O][C][C@H1][S][/C][=Branch1][S][=N][/C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][Ring1][S][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],5.1065,0.565639155722,3.13129453675952
176125,"CCCOc1ccc2cc(C(=O)Nc3ccc(C)c(C)c3)c(=O)oc2c1
",[C][C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],4.45094,0.659827165168,2.00898586459538
241298,"CC1(C)CC[C@@H]([NH+]2CCC(C[NH+]3CCCC3)CC2)[C@@H]1[NH3+]
",[C][C][Branch1][C][C][C][C][C@@H1][Branch2][Ring1][Ring1][NH1+1][C][C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][N][C@@H1][Ring2][Ring1][C][NH3+1],-1.2409,0.611172704736,6.540620528647
459,"Cc1ccc(-c2cnc(CCC(=O)NCC(C)(C)c3ccncc3)o2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][N][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],4.07162,0.661570248236,2.36528440339646
47196,"Cc1ccc(C(=O)Nc2cc(Cl)c3nc(NN)sc3c2Cl)cc1
",[C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][N][=C][Branch1][Ring1][N][N][S][C][Ring1][#Branch1][=C][Ring1][N][Cl][C][=C][Ring2][Ring1][=Branch1],4.44942,0.451654077962,2.46177534989691
35193,"Cc1ccc(NNC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)nc1
",[C][C][=C][C][=C][Branch2][Ring1][O][N][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][N][=C][Ring2][Ring1][Branch2],1.72272,0.722543009235,2.9351136327019
7555,"C[NH2+][C@H]1CC[C@@H](N2CCC([NH+](C)C)CC2)C1
",[C][NH2+1][C@H1][C][C][C@@H1][Branch1][S][N][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][Ring1][=Branch2][C][Ring1][=C],-1.2904,0.650477776297,5.49252559726787
1623,"O=C(Nc1ccc2c(c1)OCCO2)c1cc2cc([N+](=O)[O-])ccc2s1
",[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][S][Ring1][N],3.833,0.550997344592,2.23698585156126
220916,"N#CCOc1cccc(CC(=O)N2CC[C@@H](O)C2)c1
",[N][#C][C][O][C][=C][C][=C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=C][Ring1][#C],0.72468,0.880412075904,2.59714432213618
233282,"COCCOc1cc(C)ccc1NC(=O)C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C
",[C][O][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C],2.89962,0.597586810719,3.14247793899468
210430,"Cc1cccnc1C[C@H](Cl)c1cc(F)ccc1F
",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@H1][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],4.19082,0.730160498583,2.80272834306512
241441,"CC(C)[NH+](C)C[C@H]1CN(C(=O)c2ccccc2)C[C@@H]1c1cccc(F)c1
",[C][C][Branch1][C][C][NH1+1][Branch1][C][C][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.6046,0.873698326568,3.75984680095464
136905,"CC[C@H]1c2ccsc2CCN1C(=O)CNc1c(F)cccc1F
",[C][C][C@H1][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],3.9742,0.884242486669,2.89958367229556
41679,"O=Cc1ccc(OCCC(=O)N[C@H]2CCc3cc(Cl)ccc32)cc1
",[O][=C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1],3.7251,0.789973367189,2.56906162741774
231391,"COc1cccc(NC(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c1C
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch2][C],3.25574,0.792137161992,1.98130466004728
183577,"c1ccc(Cc2noc(CCc3cnccn3)n2)cc1
",[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=N][O][C][Branch1][O][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2],2.2356,0.709975388137,2.21257733385298
93210,"CCn1nc(C)c([N+](=O)[O-])c1NCc1c(C)noc1C
",[C][C][N][N][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C],2.33656,0.666557202363,2.66625938513503
226437,"COc1ccc2c(c1)CCC[C@@H]2CC(=O)N1CCNC(=O)CC1
",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2],1.8537,0.931803459881,2.78698410263445
23864,"CCNS(=O)(=O)[C@H]1CCN(C(=O)/C=C/c2cccc(OC)c2)C1
",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][P],1.2486,0.801579296384,2.92364885350858
63489,"CCc1cccc(NC(=O)[C@H](C)Sc2nnc(-n3nc(C)cc3C)n2N)c1
",[C][C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Ring1][N][N][=C][Ring2][Ring1][=Branch2],2.47614,0.498587935324,2.85848134044969
139627,"Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)NCc1ncoc1C
",[C][C][N][=C][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=C][C][=Branch1][C][=O][N][C][C][N][=C][O][C][=Ring1][Branch1][C],4.00384,0.724321453795,2.78898618123159
215144,"Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(C)n(C)c4ccccc34)C2=O)cc1
",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][Branch1][=C][/C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=N],4.47014,0.606120811273,2.26349820856237
186986,"Cc1cc(C[NH+]2CCC3(CC2)C[C@@H]3c2nnc(-c3ccccc3)o2)on1
",[C][C][C][=C][Branch2][Ring1][P][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Ring1][Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][O][N][=Ring2][Ring1][=Branch2],2.38562,0.781925895809,4.57488937755613
18692,"Cc1ccccc1N1CCN(Cc2cc(=O)n3ccsc3[nH+]2)CC1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][C][=C][C][=Branch1][C][=O][N][C][=C][S][C][Ring1][Branch1][=NH1+1][Ring1][#Branch2][C][C][Ring1][P],1.80572,0.734668902537,3.16914115563837
154105,"CC(C)([C@H](N)c1ccccc1Cl)[NH+]1CCCCCC1
",[C][C][Branch1][C][C][Branch1][=C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1+1][C][C][C][C][C][C][Ring1][#Branch1],2.5773,0.874418482161,4.0051113758372
113378,"Cc1ccccc1[C@@H]1CCCN1CN1C(=O)C[C@]2(CCSC2)C1=O
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][=O],2.97162,0.782943430914,3.90951112391921
176603,"O=C(NC1CCCC1)[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1
",[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C@H1][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][Ring2][Ring1][=Branch2],3.5375,0.655186839449,2.5583295500327
40877,"C[C@@H](CCc1ccccc1)NC(=O)C(=O)NCc1ccccc1Cl
",[C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.0937,0.781203231794,2.30144492468313
164010,"CC(C)c1ccc(N/N=C2/C(=O)NC(=O)N=C2[O-])cc1
",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][N][/N][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][O-1][C][=C][Ring1][P],0.5865,0.800592711171,2.96972278839843
223763,"Cc1cccc([C@@H](C)[NH2+]C[C@@]2(O)CCOC2)c1
",[C][C][=C][C][=C][C][Branch1][P][C@@H1][Branch1][C][C][NH2+1][C][C@@][Branch1][C][O][C][C][O][C][Ring1][=Branch1][=C][Ring1][S],0.77082,0.824416731146,4.14529697299086
155254,"CCn1ncc(NC(=O)[C@H](C)n2cc3c(n2)c(C)nn3C)c1C
",[C][C][N][N][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][C],1.80274,0.801236252356,3.22849119554154
15103,"CC[C@H](C)NC(=O)c1c([O-])n(-c2ccc(OC)cc2)c2ncccc2c1=O
",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O],1.9962,0.748762271445,3.00769118660353
106687,"CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)C[C@H]3CCCO3)C2)c1
",[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][#Branch1][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=C][C][=Ring2][Ring1][Ring1],1.7924,0.772628059941,3.22884283560855
111692,"COC1(OC)CCOC[C@H]1O
",[C][O][C][Branch1][Ring1][O][C][C][C][O][C][C@H1][Ring1][Branch2][O],-0.2433,0.588256707065,3.7308957149089
64386,"CC(C)[NH2+][C@@]1(CO)CC[C@@H](Sc2ccc(C(C)C)cc2)C1
",[C][C][Branch1][C][C][NH2+1][C@@][Branch1][Ring1][C][O][C][C][C@@H1][Branch1][P][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][P],3.1575,0.835031071611,4.23711389885038
58067,"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C
",[C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][/C][=Branch2][Ring1][Ring1][=N][/O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@@][Ring2][Ring1][O][Ring2][Ring1][#C][C],1.2998,0.516936501327,4.75474028351545
135763,"COc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(Cl)cc4)o3)CC2=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C@H1][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#C][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O],3.5044,0.672738190791,2.6706354623201
217785,"NC1=[NH+]C[C@@]2(CCC[C@H](C3CC3)C2)N1c1ccc(Cl)cc1
",[N][C][=NH1+1][C][C@@][Branch1][#C][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][N][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.8943,0.881598594815,4.47134689019414
105444,"CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)c(C)c1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2],3.42342,0.800017930776,2.38785920258755
211293,"C[NH+](CC(=O)NC(=O)NCc1ccco1)C[C@@H]1COc2ccccc2O1
",[C][NH1+1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],-0.0399,0.691979843274,3.86698568830627
246630,"OCC[C@H](Nc1ccc2nnc(-c3ccccc3)n2n1)c1cccs1
",[O][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N][=Ring1][#C][C][=C][C][=C][S][Ring1][Branch1],3.3884,0.545933902992,2.91622831957001
14498,"C=CCN(Cc1ccc(C#N)cc1)[C@H]1CCN(CC(F)(F)F)C1=O
",[C][=C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O],2.70948,0.746617814457,3.23718972106322
8742,"C[C@H]1C[NH+]2CCCC[C@@H]2CN1c1ccc(N)cc1Br
",[C][C@H1][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Br],1.6772,0.776818504689,4.81663200844016
213768,"Cn1c(N2CCC(NC(=O)Nc3ccccc3)CC2)[nH+]c2ccccc21
",[C][N][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],2.7829,0.758328638141,2.92701673642722
248982,"O=C(Nc1ccc(I)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][Cl],4.0133,0.416422157791,2.24537252731627
196672,"OCC1([NH+]2CCCC2)CC[NH2+]CC1
",[O][C][C][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][C][NH2+1][C][C][Ring1][O],-2.2466,0.475288475051,6.04292112652704
199739,"CCN(c1ccccc1)S(=O)(=O)c1ccc(NC2CCN(C(=O)C3CC3)CC2)nc1
",[C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][N][=C][Ring2][Ring1][C],3.1097,0.723352664702,2.34579548070199
194217,"CCc1nn(C)c2c1[nH]c(=S)n2CCCOC
",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C][C][C][O][C],2.03129,0.65896558792,3.00403875859997
108872,"OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
",[O][C][C@@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O],-3.2214,0.29913688171,3.59544527781993
226817,"CCC[NH+]1CCC(NC(=O)NC2(CC(=O)[O-])CCC2)CC1
",[C][C][C][NH1+1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][C],-1.1944,0.60717016346,4.34821656472925
146668,"COc1ccc2c(c1)C=C(C(=O)N1CCc3[nH]ncc3C1)CO2
",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][O][Ring2][Ring1][C],1.779,0.924459234585,2.74426904966729
42942,"Cc1nc2cc(C(=O)[O-])ccc2n1CCCN1CCOCC1
",[C][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],0.43052,0.817858304138,2.57849478575818
36015,"CC(=O)c1ccc(NC(=O)c2cccc(NC(=O)N3CCSc4ncccc43)c2)cc1
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N],4.6807,0.558376361775,2.31682764482971
11959,"Cn1cccc1CNc1cnn(CC(=O)N2CCOCC2)c1
",[C][N][C][=C][C][=C][Ring1][Branch1][C][N][C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=C],0.6925,0.898144835632,2.48799403026368
59294,"CC(C)[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N],3.5189,0.605882646363,2.75872289972195
97581,"CCN(C(=O)CSc1nnnn1-c1ccccc1C)[C@H]1CCS(=O)(=O)C1
",[C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.09842,0.684418528004,2.9232699681807
209937,"O=C(CSc1ccccc1Br)c1c[nH]c2ccccc12
",[O][=C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],4.9054,0.514918300028,2.02998237364077
193497,"Cn1cccc1CN1CCc2c(Br)cccc2C1
",[C][N][C][=C][C][=C][Ring1][Branch1][C][N][C][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O],3.3459,0.810619589477,2.39003169818126
78144,"CCC(CC)C(=O)NNC(=O)c1ccc(Br)s1
",[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],2.7078,0.834659586807,2.34800203334557
186396,"COc1ccc(NC(=O)[C@@H]2[C@@H]3NC(=S)N[C@@]2(C)Oc2ccccc23)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][C@@H1][N][C][=Branch1][C][=S][N][C@@][Ring1][#Branch1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][Branch2],2.5775,0.720933403475,4.14374177609093
90260,"COc1ccc(CNC(=O)NC[C@@H](O)c2ccco2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][O][C],1.8296,0.728472521913,2.5268452107571
68676,"CCCCN(CC)[C@H](C[NH3+])c1cc(Cl)cs1
",[C][C][C][C][N][Branch1][Ring1][C][C][C@H1][Branch1][Ring1][C][NH3+1][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1],2.8065,0.798915196647,3.89595679102294
122885,"COC(=O)[C@@H]1CN(C(=O)c2cc(C(C)=O)c[nH]2)C[C@H]1C
",[C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][NH1][Ring1][Branch2][C][C@H1][Ring1][#C][C],1.0984,0.67168058612,3.27377343013148
34501,"O=C([C@@H]1CC(=O)N(c2ccccc2Cl)C1)N1CCO[C@H](c2ccc(F)cc2)C1
",[O][=C][Branch2][Ring1][=Branch1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N],3.4321,0.773537541089,2.95127966658219
56665,"CC[C@H](C)[C@@H](C(=O)Nc1ccn(C)n1)N1C(=O)c2ccccc2C1=O
",[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],2.0695,0.848332412743,3.07860307381524
75651,"CO[C@@H]1CCCN(C(=O)N[C@@H](C)c2nc(C(C)(C)C)no2)C1
",[C][O][C@@H1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][C][Ring2][Ring1][Ring2],2.2485,0.927972790606,3.31118740218321
168748,"CC(C)(C)CC(=O)Nc1ccc(F)cc1F
",[C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],3.3395,0.809280097946,1.83007045337031
93983,"C#CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)c(OCC)c1
",[C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring1][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring2][O][C][C][=C][Ring1][O],3.2936,0.836789676239,2.87438225942536
175578,"O[C@H](C[C@@H]1CCCCC[NH+]1Cc1c[nH]nc1-c1cccnc1)c1ccccc1
",[O][C@H1][Branch2][Ring1][O][C][C@@H1][C][C][C][C][C][NH1+1][Ring1][#Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.9229,0.613381157658,4.46540534544485
40546,"CNc1nc(Cc2ccc(OC)nc2)ns1
",[C][N][C][=N][C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][=N][S][Ring1][=C],1.5742,0.880738723234,2.56950064926138
236962,"CCN(Cc1c(F)cccc1Cl)C(=O)CCc1c(C)nn(C)c1C
",[C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C],3.81074,0.768992340886,2.29682783357582
116275,"COc1ccc(CCn2cc(C(=O)[O-])c(=O)[nH]c2=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring1],-0.8486,0.80835383164,2.45308871327037
16835,"CC[C@H](C)[NH+](CC)CC(=O)N(C)c1ccc(N)cc1
",[C][C][C@H1][Branch1][C][C][NH1+1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],0.9349,0.762349279578,4.15344126906396
61804,"[NH3+][C@H](c1ncc[nH]1)[C@@H]1CCCc2cccnc21
",[NH3+1][C@H1][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C@@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2],1.2078,0.822135789998,4.06847724222163
50516,"O=C(C[C@@H]1C(=O)Nc2ncnn21)Nc1cccc(F)c1
",[O][=C][Branch1][P][C][C@@H1][C][=Branch1][C][=O][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],0.9392,0.884887008509,3.16345854242416
141349,"O=C1CC[C@H](C(=O)N[C@H]2CCc3ccccc32)N1
",[O][=C][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Ring1][P],1.0687,0.828206043792,2.90328479643216
227915,"Cc1[nH]c2ccc(C(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)cc2c1C
",[C][C][NH1][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C],1.58014,0.798941006549,3.88742819663466
155378,"CCCCCNC(=O)NC1CC[NH+](CC(N)=O)CC1
",[C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2],-0.9916,0.470488237112,3.61477027879302
132107,"O=C(C[NH+]1CC[C@](O)(C(F)(F)F)C1)NCc1ccc(Cl)cc1
",[O][=C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.5382,0.765658660584,4.16772201756783
83051,"CCn1c(SCC(=O)Nc2ccnn2C2CCCC2)nc2cc(S(N)(=O)=O)ccc21
",[C][C][N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=N][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][N],2.746,0.532716175735,2.53719330875629
184803,"Clc1cc(N2CCC[C@H](OCc3cccnc3)C2)nc2[nH]ccc12
",[Cl][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][C@H1][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C][=N][C][NH1][C][=C][C][Ring2][Ring1][#Branch1][=Ring1][Branch1],3.7969,0.759522744854,3.07423966689204
68334,"COc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)nc(SC)n1
",[C][O][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][C][=N][C][Branch1][Ring1][S][C][=N][Ring2][Ring1][=Branch1],2.6527,0.608198119433,3.01536972106322
102388,"C[C@H](CCCO)NC(=O)N(Cc1ccccc1)C1CC1
",[C][C@H1][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],2.5216,0.802567859406,2.49368342675036
2646,"CN1CCN(C(=O)[C@@]23CC[C@@](C)(c4nc5cc6c(cc5nc42)OCO6)C3(C)C)CC1
",[C][N][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C@@][C][C][C@@][Branch1][C][C][Branch2][Ring1][Branch2][C][=N][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][#C][O][C][O][Ring1][=Branch2][C][Ring2][Ring1][Ring1][Branch1][C][C][C][C][C][Ring2][Ring1][=N],2.4616,0.721774605025,4.3535450186587
155141,"C[C@H]1CN(C[C@@H]2CCC[NH+]2CC(=O)NC[C@@H]2CCCO2)C[C@H](C)O1
",[C][C@H1][C][N][Branch2][Ring1][#Branch1][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1],-0.5619,0.708361098341,4.85153520418677
57338,"CCOC(=O)C1=C(Cc2ccc(OC)cc2)C(=O)c2ccccc2C1=O
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O],3.1766,0.603037729543,2.20118565384722
192257,"O=S(=O)([C@@H]1CCN(Cc2ccc(Cl)c(F)c2)C1)N1CCCC1
",[O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch2][C@@H1][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C][N][C][C][C][C][Ring1][Branch1],2.479,0.8399113518,2.78732841321778
33404,"CCOC(=O)c1sc(NC(=O)/C=C/c2cnn(C)c2)c(C#N)c1C
",[C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][/C][=C][/C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][=Ring2][Ring1][C][C],2.4903,0.663067183705,2.61055937741659
247981,"C[C@H](C(N)=O)N1C[C@@H](c2ccc(Cl)cc2)CC1=O
",[C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][N][=O],1.5297,0.910252385545,2.95794564053311
54903,"COc1ccnc(NC(=O)c2cc3c([nH]c2=O)CCCC3)c1
",[C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2],1.9096,0.911903954724,2.3559805000439
22644,"CC(C)(C)N1CCN(C(=O)CCCC(=O)[O-])CC1
",[C][C][Branch1][C][C][Branch1][C][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O-1][C][C][Ring1][=C],-0.1507,0.722872614253,2.73640388753038
159133,"CCC[NH2+][C@H]1CC[C@@H]([NH+]2CCC(C[NH+]3CCCC3)CC2)C1
",[C][C][C][NH2+1][C@H1][C][C][C@@H1][Branch2][Ring1][Ring1][NH1+1][C][C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][N][C][Ring1][P],-1.1455,0.581623458078,6.72942590364202
51055,"COc1ccc([C@@H](C#N)NC(=O)c2ccc3cc[nH]c3c2)c(OC)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1],3.17978,0.738679872559,2.79456405790857
18606,"O=C(NC[C@@H]1CN2CCCC[C@H]2CO1)N1CCC(CN2CCOCC2)CC1
",[O][=C][Branch1][P][N][C][C@@H1][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][O][Ring1][#Branch2][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N],0.9935,0.799606848354,3.28092750683448
87740,"O=C(c1n[nH]c([O-])n1)N1CCC[C@H]1C[C@H](O)c1ccccc1
",[O][=C][Branch1][O][C][=N][NH1][C][Branch1][C][O-1][=N][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.6066,0.876397899592,3.67116817141398
84409,"COc1cc(Cl)ccc1C(=O)Nc1cnn(C(C)C)c1
",[C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2],3.3783,0.92179693532,2.07264055063619
12319,"C[NH+](C)[C@@H](CNC(=O)c1ccccc1C(F)(F)F)c1ccc(F)cc1
",[C][NH1+1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.4601,0.793654853002,3.30853168266161
18024,"Cc1cccc(S(N)(=O)=O)c1[N+](=O)[O-]
",[C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1],0.55062,0.58655996629,2.23628058569214
69670,"Cc1ccc(-c2cc(C(=O)N(C)Cc3ccnc4ccccc34)[nH]n2)s1
",[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Ring2][S][Ring2][Ring1][=Branch2],4.26702,0.565713141591,2.46896918177135
159752,"CC(C)Oc1cccnc1C(=O)Nc1cccc(Oc2cnccn2)c1
",[C][C][Branch1][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N],3.7034,0.708987816869,2.29394087407904
85763,"CC[C@](C)([NH3+])C(=O)N1CC[C@H](COC)C1
",[C][C][C@][Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Ring2][C][O][C][C][Ring1][Branch2],-0.1081,0.733266372949,3.90626062533883
38826,"CCn1c(C)cc(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)c1C
",[C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1][C],3.45238,0.886187475319,2.16207213169903
94406,"C[NH+](Cc1csc(Br)c1)C[C@H]1CCC(C)(C)[C@H]1O
",[C][NH1+1][Branch1][N][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch1][O],2.3224,0.869689179907,5.01731230566423
125440,"Cc1cccc(CN(C)C(=O)[C@@]2(C(F)(F)F)CC[NH2+]C2)n1
",[C][C][=C][C][=C][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][NH2+1][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring2],0.86422,0.914344920191,4.07704385734343
116179,"Cc1csc(Sc2ccc(NC(=O)c3cccnc3Cl)cc2)n1
",[C][C][=C][S][C][Branch2][Ring1][#Branch2][S][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][=N][Ring2][Ring1][=Branch1],4.90342,0.642190943524,2.20551739535146
83040,"O=C(N[C@@H]1c2ccccc2C[C@H]1O)c1cccc(OCC(F)F)n1
",[O][=C][Branch1][S][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O],2.1136,0.881947456496,3.24017558201815
65865,"CCOC(=O)Cn1c([C@H](C)Br)nc2ccccc2c1=O
",[C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch1][C@H1][Branch1][C][C][Br][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O],2.4155,0.634070969709,2.68363732784926
241919,"CC(C)CC(=O)C1=C([O-])C(=O)N(CC[NH3+])[C@H]1c1ccc(F)cc1
",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][NH3+1][C@H1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.1805,0.831392931251,3.72601678930262
37559,"Cc1cc(C[C@@H](C)N[C@@H](C)c2ccncc2)n(-c2ccccc2)n1
",[C][C][C][=C][Branch2][Ring1][Ring1][C][C@@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1],3.85752,0.725940875757,3.01100872189617
56679,"CCn1nc(C)c([C@H](C)[NH2+]C[C@H]2CCCN(c3ncccn3)C2)c1C
",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][C][NH2+1][C][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][=Branch1][C],1.85084,0.875093832663,3.99021804390332
62574,"COc1cccc(-c2nnc3sc(-c4cc(OC)c(OC)c(OC)c4)nn23)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=N][N][=C][S][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][N][Ring2][Ring1][Ring2][Ring1][P][=C][Ring2][Ring1][#Branch2],3.5542,0.479497353608,2.32182831389343
62581,"COc1ccc(-c2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)no2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][=N][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1],2.7814,0.53611003226,2.28865231960026
137849,"COc1cc(C[C@@H](C)[C@@H](C)[C@H](O)c2ccc(O)c(OC)c2)ccc1O
",[C][O][C][=C][C][Branch2][Ring1][=N][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][=Branch1][O],3.6633,0.693767916936,3.24751982145427
47081,"CCN[C@@]1(C(=O)OC)CC[C@H](Sc2n[nH]c(=O)n2C)C1
",[C][C][N][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C@H1][Branch1][=N][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][P],0.2743,0.777091127238,3.91901179842985
175639,"Cn1c(SCCOc2cccc(Br)c2)nnc1[C@H]1CCS(=O)(=O)C1
",[C][N][C][Branch1][S][S][C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][N][=C][Ring1][S][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.6508,0.514487753349,2.99212976631209
141829,"COCCCOc1nc(C(F)(F)F)ccc1C[NH3+]
",[C][O][C][C][C][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][NH3+1],1.2576,0.796864469896,3.04522610103116
184948,"O=C1CN(C(=O)C[C@H]2CCCCO2)CCN1
",[O][=C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][N][Ring1][#C],-0.096,0.737215678569,2.82264084392655
164219,"CC(C)c1n[nH]c(NC(=O)[C@H]2CCCN(c3ncccn3)C2)n1
",[C][C][Branch1][C][C][C][=N][NH1][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2],1.5732,0.896226161931,3.06757011662046
71964,"Cc1ccc(N(Cc2ccco2)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
",[C][C][=C][C][=C][Branch2][Branch1][Ring1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring2][C],3.99332,0.494690386957,2.47181322501324
70134,"C[NH+](C)CCO/N=C(/C=C\c1ccc(O)cc1)c1ccccc1F
",[C][NH1+1][Branch1][C][C][C][C][O][/N][=C][Branch1][=C][/C][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.1099,0.466080911964,3.31877398046061
154524,"CN(CCc1cccs1)C(=O)NCC1(c2ccc(F)cc2F)CC1
",[C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O],3.942,0.812251213419,2.55539284991424
117897,"OCC[NH+](Cc1cccnc1)[C@@H]1CCC[C@H](C2CC2)C1
",[O][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2],1.4276,0.832427104169,4.51878984173944
4158,"COc1ccc(C)cc1N[C@@H](C)C(=O)NC1CCCCC1
",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],3.25292,0.860730748396,2.35203430543236
92928,"C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)C1CCOCC1
",[C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1],2.7398,0.907167341256,2.66435566456206
123104,"O=C(CCn1cncn1)N(Cc1ccccc1)Cc1ccco1
",[O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1],2.4902,0.671668194956,2.19649882274759
162591,"CCOC(=O)c1c(/N=C/c2cc(I)ccc2O)sc2c1CC[NH+](C)C2
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][/N][=C][/C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][O][S][C][=C][Ring1][#C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1],2.5564,0.40877701966,4.16648265874435
20717,"COc1cc(OC)cc(C(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)c1
",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=N][Ring1][O][C][C][Ring1][P][=C][Ring2][Ring1][O],2.0564,0.768172430946,2.1951412951476
64569,"CCc1ccc(NC(=O)[C@@H](C)Sc2nc(C)c(C)n2CC(C)C)cc1
",[C][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1],4.83764,0.688358768588,2.57770928447157
180517,"COc1ccc(C(=O)N2CCC([C@H](NC(=O)c3ccc(F)cc3)C(=O)N3CCOCC3)CC2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][S][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][P],2.3439,0.682384814278,2.69539128755484
103481,"C[C@H](Cc1ccc(O)cc1)NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",[C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2],0.688,0.657933806214,4.02956606901286
11070,"CCc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1
",[C][C][C][=C][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][=C][Ring1][#C],-0.7564,0.646615266051,4.66394965876363
246409,"CCOC(=O)c1ccc(NC(=O)c2c(C)cccc2C)c(O)c1
",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][=C][Ring2][Ring1][C],3.43804,0.655523256573,1.92075955319361
215250,"CCN([C@H](C)c1cc2ccccc2o1)S(=O)(=O)c1ccc(Cl)nc1
",[C][C][N][Branch2][Ring1][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],4.253,0.608922507632,2.92794758558676
157604,"CCC[NH+](C)C[C@@H]1CCN(C(=O)NCc2cc[nH+]c(N3CCCC3)c2)C1
",[C][C][C][NH1+1][Branch1][C][C][C][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=NH1+1][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][Ring2][Ring1][Ring2],0.5571,0.759978064384,4.77430384215243
158944,"CC(=O)N1CCCc2cc(S(=O)(=O)N(C)Cc3cccc(Cl)c3)ccc21
",[C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1],3.4598,0.782969735046,2.18238333561751
206775,"C[NH+]1CCC(N[C@@H]2COc3cc(O)ccc32)CC1
",[C][NH1+1][C][C][C][Branch2][Ring1][C][N][C@@H1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][P],0.0924,0.714882186711,4.26030518330181
38739,"Cc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c(Cl)c1
",[C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C@H1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Ring1][=C][Ring1][P][C][Branch1][C][Cl][=C][Ring2][Ring1][N],3.23372,0.739275024117,3.20133195797067
50136,"C[C@H](c1c(F)cccc1F)S(=O)(=O)CCOC1CCCCCC1
",[C][C@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][C][C][C][C][C][C][Ring1][#Branch1],4.18,0.697477465491,3.03878394966242
195676,"N#Cc1cc(N2C[C@H]3CC=CC[C@@H]3C2)nc2ccccc12
",[N][#C][C][=C][C][Branch1][=C][N][C][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],3.50888,0.730683821199,3.33465270264947
9121,"C[NH2+][C@@]1(CO)CC[C@H](OCC2CCCCC2)C1
",[C][NH2+1][C@@][Branch1][Ring1][C][O][C][C][C@H1][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C],1.0601,0.767319004611,4.2949506425356
91793,"COc1cc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NC(=O)C(C)C
",[C][O][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][=C][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C],4.7102,0.400345480527,2.19108474116948
9449,"CC[C@@H](NC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21)c1cccc(Cl)c1
",[C][C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.5018,0.620717743403,2.70593960966486
62424,"CC[NH2+]C[C@@H]1CCO[C@@H]1c1cn2ccccc2n1
",[C][C][NH2+1][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],0.9952,0.886553514736,4.51036532004498
6116,"Cc1cc(=O)c(C(=O)NO[C@@H]2CCCCO2)nn1-c1ccccc1
",[C][C][=C][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][N][O][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],1.72892,0.87057803789,2.891847580595
47283,"COc1cccc([C@@H]2c3c(nc(N4CCCC[C@@H]4C)[nH]c3=O)NC(=O)[C@@H]2C#N)c1OC
",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C@@H1][C][=C][Branch2][Ring1][Ring1][N][=C][Branch1][#Branch2][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][NH1][C][Ring1][=N][=O][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][Ring1][C][#N][=C][Ring2][Ring1][O][O][C],2.38968,0.774866704744,3.93351461997692
54227,"Cc1ccc([C@@H](C)CNC(=O)N(C)Cc2nnc(C)n2C)cc1
",[C][C][=C][C][=C][Branch2][Ring1][O][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch1],2.37704,0.921749722419,2.79244064609099
231526,"CCC[C@@H](C)[NH2+]Cc1coc(-c2ccc(C)cc2)n1
",[C][C][C][C@@H1][Branch1][C][C][NH2+1][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][N],2.90202,0.859246071618,3.56765201444388
22086,"CCOC(=O)c1sc(N/N=C/[C@H]2CC=CCC2)nc1C
",[C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][N][N][/N][=C][/C@H1][C][C][=C][C][C][Ring1][=Branch1][=N][C][=Ring1][=C][C],3.38222,0.383460492943,3.26570631570351
204686,"CCc1c(N)nnn1CCN1CCOCC1
",[C][C][C][=C][Branch1][C][N][N][=N][N][Ring1][=Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],-0.2451,0.791161144534,2.66687523120117
189234,"CCCn1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)ccc1=O
",[C][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Ring2][=O],2.0763,0.827854792866,2.07738175503897
126089,"O=S(=O)(c1ccc2ccccc2c1)N1CCCSC[C@@H]1CN1CCOCC1
",[O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][S][C][C@@H1][Ring1][#Branch1][C][N][C][C][O][C][C][Ring1][=Branch1],2.6682,0.778338879797,2.8800718759901
193842,"COc1c(CN[C@@H](c2ccc(C)cc2)c2cccs2)c(C)nn1C
",[C][O][C][=C][Branch2][Ring1][Branch2][C][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring2][Ring1][Branch1][C],3.98624,0.71103631872,2.83015623690033
186097,"CC(C)(CNCC(F)F)S(C)(=O)=O
",[C][C][Branch1][C][C][Branch1][=Branch2][C][N][C][C][Branch1][C][F][F][S][Branch1][C][C][=Branch1][C][=O][=O],0.6643,0.745804574506,3.18768638462421
64285,"Cc1cc(C)c2nc3c(cc2c1)CN(Cc1cccnc1)/C(=[NH+]/C[C@@H]1CCCO1)S3
",[C][C][=C][C][Branch1][C][C][=C][N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][/C][=Branch1][#Branch2][=NH1+1][/C][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring2][Ring1][#Branch1],2.97014,0.697846069665,3.88150297778342
13429,"COc1ccc(CNC(=O)N[C@H]2CCCC[C@H]2CO)c(OC)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1],2.0541,0.752179104328,2.83216210199396
238257,"C[C@H](NC(=O)Cc1ccc[nH]1)c1ccc(F)cc1F
",[C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.7128,0.871747902633,2.75461297235389
127323,"O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)Nc1ccccc1[N+](=O)[O-]
",[O][=C][Branch1][S][C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][NH2+1][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],1.4278,0.655740810256,4.88306457649811
221259,"CC(C)Cn1c(S[C@@H](C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1N1CCOCC1
",[C][C][Branch1][C][C][C][N][C][Branch2][Ring1][#Branch2][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][=N][N][=C][Ring2][Ring1][Ring2][N][C][C][O][C][C][Ring1][=Branch1],4.8502,0.532830403009,2.96966459207275
46254,"CN(C(=O)c1ccc(-c2ccncc2)[nH]c1=O)c1ccccc1F
",[C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.8526,0.799928213499,2.29618868634296
66871,"C[C@@H]([NH2+]Cc1ccc(-n2cccn2)cc1)c1ccc(N2CCCC2=O)cc1
",[C][C@@H1][Branch2][Ring1][Ring2][NH2+1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N],2.8237,0.729024938018,3.37153497238737
78396,"Cc1ccc(CC(=O)Nc2ccc(N3CCO[C@@H](C)C3)cc2)cc1O
",[C][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][O],3.10692,0.886268294135,2.52040241110467
8198,"C[C@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Br)C(=O)[O-]
",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C][=Branch1][C][=O][O-1],1.1244,0.8751671318,3.2119679115979
199027,"Cc1cc(C)n(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Cl)c2C)c(=O)c1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch2],2.97356,0.886236314425,3.37539620058713
235695,"CCOc1ccccc1NC(=O)N[C@@H](C)c1c(-n2cccc2)sc2c1CC[NH+](CC)C2
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][=C][Ring1][#Branch2][C][C][NH1+1][Branch1][Ring1][C][C][C][Ring1][Branch2],3.7811,0.509054908943,4.16795093788148
82885,"CN(C(=O)c1cc2ccccc2n1C)[C@@H]1CCCC[C@H]1S(C)(=O)=O
",[C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],2.6061,0.854129537114,3.29168740842703
37855,"C#CC[NH+]1CCC[C@H]1COC(=O)c1cnc2c(C)cccn2c1=O
",[C][#C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch1][C][Ring1][O][=O],-0.15978,0.646421930648,4.49160725622629
57902,"Cc1cc(Cl)ncc1NC(=O)C(=O)N[C@H]1C[C@H]2CCCc3cccc1c32
",[C][C][=C][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C][C][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch1][Ring1][#Branch2],3.66302,0.609673377312,3.41379426211084
89548,"Cc1cn2c3c(=O)n(CC[NH+]4CCCCC4)c(=O)n(C)c3nc2n1-c1ccc(Cl)cc1
",[C][C][=C][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][P][N][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.16922,0.522992271754,3.59422747982617
11408,"O=C(CC1CC1)c1scc(Br)c1Br
",[O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][S][C][=C][Branch1][C][Br][C][=Ring1][=Branch1][Br],4.2559,0.728892293678,2.84593821154729
30507,"FCCC[NH+]1CCC[C@H](c2nncn2C2CC2)C1
",[F][C][C][C][NH1+1][C][C][C][C@H1][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][=C],0.7349,0.853931194627,4.97553479643216
210334,"COc1cc(C[NH2+]Cc2ccccn2)ccc1OC(F)F
",[C][O][C][=C][C][Branch1][N][C][NH2+1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][O][C][Branch1][C][F][F],1.9552,0.853895117568,3.00333208197063
53937,"CC(C)NC(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1
",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][S],0.7856,0.884083550187,2.75014142158721
189009,"CSc1ccccc1Oc1cncc(C[NH2+]CC(C)C)n1
",[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][N][=C][C][Branch1][=Branch2][C][NH2+1][C][C][Branch1][C][C][C][=N][Ring1][N],2.7102,0.795468002457,3.41001900504755
138514,"CNC(=S)Nc1n[nH]c(SC)n1
",[C][N][C][=Branch1][C][=S][N][C][=N][NH1][C][Branch1][Ring1][S][C][=N][Ring1][#Branch1],0.4428,0.488778441002,3.14601289007917
121280,"CCN(C(=O)c1cncc(Br)c1)c1ccc2ccccc2c1
",[C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.664,0.654111965646,2.0983761044395
165164,"COc1cccc(CNC(=O)Nc2cnn(C[C@@H]3CCCO3)c2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Ring1][O][=C][Ring2][Ring1][=Branch1],2.3924,0.852789995449,2.60248730348081
239937,"Clc1cccc(Cl)c1N[C@@H]1CCO[C@@]2(CCOC2)C1
",[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C@@H1][C][C][O][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2],3.7434,0.876331572465,3.87484773776201
165559,"CCc1nn(C)cc1C[NH2+][C@@H]1CCCSC1
",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][NH2+1][C@@H1][C][C][C][S][C][Ring1][=Branch1],0.9415,0.862364340294,4.55307897101686
73100,"COC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
",[C][O][C][=Branch1][C][=O][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][C][=Ring1][=N][C],2.58512,0.835060057418,2.12854079424069
165773,"CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2ccccc2F)C1
",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C@H1][C][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C],4.2006,0.641135868084,2.96027047235781
90114,"COc1ccc(-c2noc(C[NH+]3CC[C@@H](C(N)=O)C3)n2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][NH1+1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2],-0.3647,0.814564788658,4.01597476482058
195586,"Cc1ccc(N[C@H](C)C(=O)N(C)CCC#N)cc1Cl
",[C][C][=C][C][=C][Branch2][Ring1][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=C][Ring1][P][Cl],2.8209,0.895579535248,2.70274567960225
236930,"CC[C@H](C#N)Oc1cccc(C[NH2+][C@@H](C)c2ccc(C)cc2)c1
",[C][C][C@H1][Branch1][Ring1][C][#N][O][C][=C][C][=C][C][Branch2][Ring1][C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][P],3.5006,0.83158213555,3.807336066491
104327,"CCOC(=O)C1C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(SC)cc1
",[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][C][Ring1][N][C@H1][Ring1][P][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2],3.7981,0.390092260575,3.8052347516875
190947,"c1nc(N2CCOCC2)ncc1CNCC1([NH+]2CCCCC2)CCCCC1
",[C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][N][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N],1.1745,0.792799713331,3.67912767123973
33733,"CC[C@H](C)NC(=O)C(=O)Nc1cc(Cl)ccc1C(=O)N1CCCC1
",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],2.4292,0.817526630418,2.48318692386042
211622,"COC(=O)CN(C(C)C)S(=O)(=O)c1cc(C)ccc1C
",[C][O][C][=Branch1][C][=O][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C],1.87554,0.783677335613,2.16223591373463
31962,"Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)o1
",[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][O][Ring2][Ring1][O],1.79972,0.767132756564,2.46316257424846
249316,"CC(C)Cc1nnc(NC(=O)c2cccc(-n3nc([O-])ccc3=O)c2)s1
",[C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][N][=C][Branch1][C][O-1][C][=C][C][Ring1][#Branch1][=O][=C][Ring1][=C][S][Ring2][Ring1][=Branch1],1.6084,0.736293621538,2.77747395732457
118077,"O=C1COc2ncc(C(=O)N[C@@H](C(=O)Nc3ccccc3)c3ccccc3)cc2N1
",[O][=C][C][O][C][=N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][=N],2.5223,0.606690156527,2.77974049888301
195849,"C[C@H](NC(=O)COc1ccc(C(=O)[O-])cc1)C1CC1
",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1],0.3436,0.819791128464,2.79375171858589
126689,"C[NH+]1CCCC[C@H]1CN1CCN(Cc2cc(-c3ccccc3)[nH]n2)CC1
",[C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][C][Ring2][Ring1][C],1.2615,0.859203430267,3.99775502297161
172407,"CCOc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][C],0.7356,0.818070671768,2.27469368562122
149368,"CCC(C)(C)N(C)C(=O)/C=C/c1cccc(C)c1
",[C][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],3.65522,0.721648773092,2.37060869522268
60436,"COC(=O)c1ccc(NCC2CCOCC2)c(F)c1F
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C][F],2.5899,0.861597529996,2.31179491627056
73484,"Cc1nn(C)cc1CN(C)C(=O)C[C@@H]1C(=O)NCC[NH+]1Cc1ccc2ccccc2c1
",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][C][=Branch1][C][=O][N][C][C][NH1+1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],0.81372,0.63017525617,4.14524257377368
140527,"Cn1nccc1CNC(=O)NC[C@@H]1CCC[C@H]1O
",[C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][O],0.3803,0.740491697534,3.1907507379567
152837,"COCCc1noc(-c2cc(Cl)ccc2NC(=O)[C@@H]2CCCS2)n1
",[C][O][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring2],3.413,0.825488629952,3.09400945350469
67997,"O=C(Nc1nnn[n-]1)c1ccc(OCC(F)F)nc1
",[O][=C][Branch1][=Branch2][N][C][=N][N][=N][N-1][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O],0.12,0.843199532002,3.65299766147324
116798,"C=CC[NH+]1CCC(NC(=O)N2CCN(CCOC(C)C)CC2)CC1
",[C][=C][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][O][C][Branch1][C][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][Branch1],-0.0281,0.659550184946,3.59506583566423
212251,"CC(=O)c1ccc(NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c([N+](=O)[O-])c1
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2],3.4219,0.43606172661,2.68138637020714
200676,"Cn1ccs/c1=N\C(=O)Nc1ccccc1
",[C][N][C][=C][S][/C][Ring1][Branch1][=N][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2194,0.808346679914,2.29355884324131
78235,"Cc1ccccc1C[C@@H](C)NC(=O)CN(C)CC#N
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][#N],1.4976,0.795241696902,2.68611651148529
52360,"CNC(=O)c1ccc(C[S@](=O)[C@H](C)C(=O)Nc2ccccc2F)cc1
",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][S@][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Branch1],2.4612,0.828396720252,2.88623584973497
169616,"CS[C@@H](C)c1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1
",[C][S][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][Ring1],3.07344,0.923780714251,2.89056889848376
117239,"c1ccc(Oc2ccc3c(c2)c2c4n3CC[NH2+][C@@H]4CCC2)cc1
",[C][=C][C][=C][Branch2][Ring1][N][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][Ring1][=Branch1][C][C][NH2+1][C@@H1][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],3.388,0.757659462972,3.56524485058216
70124,"O=C(NC1CCCCC1)NC1C[C@@H]2CCC[C@H](C1)[NH2+]2
",[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH2+1][Ring1][#Branch1],1.2652,0.700435743396,4.9949636358542
70768,"Cc1nc2c(cnn2C(C)C)cc1C(=O)NCc1ccc(NC(=O)C2CC2)cc1
",[C][C][=N][C][=C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N],3.59912,0.65502432603,2.25312133177763
49820,"CCCOc1ccc(CNC(=O)N[C@H](C)c2nc(C)cs2)cc1
",[C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],3.80072,0.785272052128,2.53528923442574
174735,"COc1ccc2nc(C[NH+]3CCC(c4nnc(-c5ccncc5)o4)CC3)ccc2c1
",[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=C][C][NH1+1][C][C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][Ring1][P][C][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],2.6509,0.550999751783,3.38428198433715
91753,"O=C(CCCl)Nc1ccc(NC(=O)c2ccccc2)cc1
",[O][=C][Branch1][Ring2][C][C][Cl][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],3.5063,0.811637507637,1.54289515889371
95220,"N#Cc1cc(NC(=O)C2(O)Cc3ccccc3C2)ccc1F
",[N][#C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][F],2.16578,0.894626787411,2.49578067728601
76239,"CO[C@@H](C)c1cccc(NC(=O)C(=O)N[C@H](C)c2cn(C)nc2C)c1
",[C][O][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2.25182,0.816708697832,3.13999763411427
34817,"Cc1cc(C)c2c(c1)[C@H]([NH2+]C[C@H]1CCCS1(=O)=O)CCO2
",[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@H1][Branch1][=C][NH2+1][C][C@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][C][O][Ring1][S],1.26764,0.925025078008,4.57890147246904
83212,"COc1ccccc1Nc1ncccc1C(=O)Nc1ccc(C)c(S(N)(=O)=O)c1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O],3.04192,0.565269158532,2.09081022066652
51571,"C[C@H]1CN(c2ccc(C#N)c([N+](=O)[O-])c2)C[C@@H]1C
",[C][C@H1][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][C][C@@H1][Ring1][S][C],2.55868,0.591476289375,3.32024862326467
113766,"CCc1nc(CNc2cccc(Cl)c2-n2cccn2)no1
",[C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][=N][O][Ring2][Ring1][Ring1],3.0832,0.774604154066,2.55959217024301
12651,"C[C@H]1Oc2ccccc2N(CCC(=O)N(Cc2cccs2)C[C@H]2CCCO2)C1=O
",[C][C@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][O][=O],3.4599,0.681322859257,3.21148830717702
10149,"Cc1noc(CN2CCOC[C@@H]2C2CC2)n1
",[C][C][=N][O][C][Branch1][#C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][#C],0.98882,0.775358903301,3.10424452285632
2327,"COc1ccc(-c2onc(C(=O)c3ccc([N+](=O)[O-])cc3)c2S(=O)(=O)c2ccccc2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][O][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],4.3222,0.215185741851,2.3433929064403
192255,"CC(C)N(C)C(=O)[C@@H](C)S(=O)(=O)c1ccccc1
",[C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.7156,0.842470530574,2.64481702391618
36246,"CCOc1cc2oc(=O)cc(C)c2cc1CC
",[C][C][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=Ring1][Branch2][C][=C][Ring1][N][C][C],3.06252,0.754400284308,2.11604072259342
136768,"CC(C)Oc1ccc([C@@H]2CC(=O)Nc3c(C(=O)[O-])nsc32)cc1
",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][S][C][=Ring1][Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1],1.7679,0.928452944545,3.45253082466242
204257,"CCOC(=O)C[C@@H](C)[C@H]1CCCN(c2ncnc3nc(N)ccc23)C1
",[C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@H1][C][C][C][N][Branch2][Ring1][C][C][=N][C][=N][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][P],2.4127,0.833167094166,3.38396907315576
131602,"CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(C)c(=O)c21
",[C][C][C][C][C][N][C][Branch1][C][N][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][O][Ring2][Ring1][Branch2],3.2238,0.295491164698,2.97452987878618
101124,"C[C@@H]1CCC[C@@H](NC(=S)NNC(=O)c2cccc(-n3cccn3)n2)[C@@H]1C
",[C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O][C@@H1][Ring2][Ring1][Branch2][C],2.2009,0.567516802677,3.4970071489739
230520,"CN(C[C@@H]1CCC[NH+]1C)[C@@H](C[NH3+])c1cc(Br)ccc1F
",[C][N][Branch1][#Branch2][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F],0.4801,0.815812550594,5.20857536380358
245554,"COCCN(CC(=O)N(C)C)c1ccc2nnc(C)n2n1
",[C][O][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=Ring1][#Branch2],-0.02628,0.766030395695,2.73522080876108
228186,"CCC(=O)N1CC[C@@H](NC(=O)Nc2ccnn2Cc2ccccn2)C1
",[C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Branch1],1.4588,0.86891379358,2.85101969171139
83493,"C[C@@H](C(=O)N(C)Cc1ccccc1)[S@](=O)Cc1ncc(Cl)n1C
",[C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S@][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][Cl][N][Ring1][=Branch1][C],2.3693,0.801320549599,3.48087249928897
228527,"Cc1ccc([C@@H](CNC(=O)C2CCCCC2)N2CCOCC2)o1
",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1],2.65782,0.902692143315,2.69672941105737
133453,"Cc1cc(C)n(C2CN(C(=O)c3cnn4ccn(C)c34)C2)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=N][N][C][=C][N][Branch1][C][C][C][=Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C][N][=Ring2][Ring1][Branch1],1.18324,0.722487783968,2.95766812389546
114260,"O[C@@H](c1ccc(F)c(F)c1)[C@@H]1CCOC2(CCC2)C1
",[O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2],3.3475,0.874440033856,3.7664853627785
162559,"CCO[n+]1ccc(-c2cc[n+](OCC)cc2)cc1
",[C][C][O][N+1][=C][C][=C][Branch1][=C][C][=C][C][=N+1][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][#C],0.8256,0.741996037595,3.51685566267831
140367,"COc1ccccc1NC(=O)c1ccc(-n2cccn2)nn1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=N][Ring1][O],1.9232,0.799587893402,2.09725556872522
76583,"Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1cccc(Cl)c1C
",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C],4.43284,0.639906234723,3.02501327632694
136785,"CSC[C@@H](C)NC(=O)N(CC1CC1)[C@H](C)c1ccccc1
",[C][S][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.9207,0.800165007601,3.13708949566735
105205,"CN(C)C(C)(C)[C@H]([NH3+])[C@H]1CCOC2(CCC2)C1
",[C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][NH3+1][C@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2],1.2864,0.817815795708,4.88073446698714
226338,"Cc1nc(CC(C)C)sc1C(=O)NC[C@](C)(O)c1ccsc1
",[C][C][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][S][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1],3.34902,0.833115629146,3.23856488964458
130635,"CCCN(C(=O)c1[nH]c(C)c(C(=O)OCC)c1C)[C@H]1CCc2ccccc2C1
",[C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=Ring1][O][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],4.21794,0.730803274195,2.87245558599622
205789,"CO[C@@H](C)C(=O)NCCOc1ccc(C)cc1
",[C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.52492,0.770340296084,2.19258078205615
233851,"Cc1ccc2oc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2n1
",[C][C][=C][C][=C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1],4.40732,0.728350778718,2.09609193643537
28864,"C[C@@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)[C@@H]1C
",[C][C@@H1][C][C][C][C@H1][Branch2][Ring2][=N][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C][O][Ring1][#Branch2][C@@H1][Ring2][Ring1][S][C],5.2584,0.594142753559,3.70886336431725
22456,"CC[C@H](C)[C@H](C(=O)Nc1nnc(N)s1)c1ccccc1
",[C][C][C@H1][Branch1][C][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8887,0.879741033101,2.99598506016811
27273,"ClCc1cnc(-c2cccs2)nc1
",[Cl][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][O],2.9439,0.706197314153,2.35123043826793
92806,"O=C(NCc1ccnc(Oc2ccc(F)cc2)c1)N1CCOC[C@H]1C1CC1
",[O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=N][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1],3.3334,0.859731560988,2.88359471323075
15037,"COc1cc(NC2CC[NH+]([C@H](C)C(=O)NC3CCCC3)CC2)cc(OC)c1
",[C][O][C][=C][C][Branch2][Ring1][N][N][C][C][C][NH1+1][Branch1][P][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2],1.6103,0.682484638877,3.70462124054959
136878,"CC(=O)Nc1cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1C
",[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][Ring1][C],3.51342,0.622922510788,2.06837481582434
1914,"Cc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][Ring1][N][=N][Ring1][P][C][C][Ring2][Ring1][Branch2],3.61522,0.472215441952,2.43198799980135
141937,"COCCNC(=O)[C@H](C)N1CCc2cc(Br)sc2C1
",[C][O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][C][=C][Branch1][C][Br][S][C][=Ring1][=Branch1][C][Ring1][#Branch2],2.0198,0.833073360282,2.98892385769496
95055,"Cc1noc(C)c1C[NH+]1CCC(C[NH+](C)Cc2ccccc2)CC1
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][#C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S],0.80124,0.835621961404,4.7435238347756
149243,"N#C[C@]1(N)CCC[C@H]1CCOc1ccc([N+](=O)[O-])cc1
",[N][#C][C@][Branch1][C][N][C][C][C][C@H1][Ring1][=Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],2.38488,0.656470873381,3.45664165357471
6409,"Cc1cc(NC(=O)C(=O)c2ccc(C(C)(C)C)cc2)n(C)n1
",[C][C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Branch1],2.84742,0.694856392673,2.21828789434451
174214,"CN1CCO[C@@H](C[NH2+]CC2CCCCCC2)C1
",[C][N][C][C][O][C@@H1][Branch1][=N][C][NH2+1][C][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][S],0.8508,0.751095936161,3.86064749891376
99942,"COc1ccc(Cl)cc1NC(=O)CCNS(=O)(=O)c1ccc(C)cc1
",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.96412,0.763171091559,1.80046528299939
205986,"Cc1ccc(OC[C@H]2CCCN(C(=O)CCc3cnn(C)c3)C2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][=N][O][C][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][S][C][=C][Ring2][Ring1][Branch2],2.97872,0.803397218726,2.60276776863446
9662,"CC(C)OCCN1CCN(C(=O)[C@H](C(C)C)N2C[C@@H](C)O[C@H](C)C2)CC1
",[C][C][Branch1][C][C][O][C][C][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][Ring2],1.6894,0.688834825177,3.4680622835234
135965,"CCCCC(=O)[C@H]1CCCc2cccnc21
",[C][C][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2],3.2608,0.761760075343,2.90295154626769
139821,"O=C(CSc1nc2ccccc2[nH]1)N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21
",[O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][/N][=C][/C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],3.7223,0.342476129441,2.30836141506369
187740,"CCOc1ccc([C@H](O)C[NH+]2CCC(C)(C)C2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S],1.4335,0.852124608958,4.15375994062547
19169,"CCn1c(=O)n(CCC(=O)N2CCC[C@@H]2c2ccc(OC)c(OC)c2)c2ccccc21
",[C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N],3.5939,0.567989476009,2.70072163466162
46840,"Cc1cc(NC(=O)C(=O)NCC2CCN(C(=O)/C=C/c3ccco3)CC2)c2ccccc2n1
",[C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][S],3.14292,0.456553696325,2.53387489155196
12751,"O=C(Cn1ncn(-n2cccc2)c1=S)Nc1ccc(F)cc1F
",[O][=C][Branch2][Ring1][Ring1][C][N][N][=C][N][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][#Branch2][=S][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.44389,0.745044306653,2.71928012800342
214064,"Cc1[nH+]ccn1CCOc1c(F)cc(C[C@@H](C)[NH3+])cc1F
",[C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][O][C][=C][Branch1][C][F][C][=C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][NH3+1][C][=C][Ring1][O][F],1.14072,0.864807797446,4.41833634652394
6491,"C[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]
",[C][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][O-1],0.5233,0.543691778445,2.86218965126174
249091,"O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
",[O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],1.9952,0.63346573445,2.16192434240482
85589,"Cn1c(C(=O)N2CCCO[C@H](Cn3cccn3)C2)cc(=O)n(C)c1=O
",[C][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][O][C@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=N][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O],-0.7882,0.759148898894,3.13651672467842
236403,"Cc1nc(CCC[S@](=O)C2CCCC2)cs1
",[C][C][=N][C][Branch1][#C][C][C][C][S@][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][S][Ring1][#C],3.07542,0.801410213458,3.28518064325766
97449,"Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N(C)Cc2ccccc2)c2sccc23)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=N][N][C][=Ring1][Branch1][N][=C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][Ring2][Ring1][C][=C][Ring2][Ring1][#C],4.42504,0.367258165005,2.82292201289467
7182,"NS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1
",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][S],1.5104,0.900970345048,1.95563299818864
198493,"COC[C@H](C)NC(=O)c1ccccc1SC[C@H]1CCCO1
",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C@H1][C][C][C][O][Ring1][Branch1],2.7224,0.783023303777,2.88981151158247
171506,"Cc1ccc(C)c(NC(=O)COC(=O)c2cccc(N(C)C)c2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1],3.16494,0.845489440308,1.82392371308093
75170,"CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O
",[C][C][C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][#C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#Branch2][=O],4.0727,0.533486276269,2.28660549251116
60509,"C[C@@H](NC(=O)N(C1CC1)[C@H](C)C1CC1)c1ccc(-c2ccncc2)cc1
",[C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N],4.7821,0.779465294464,3.05154153235263
150118,"CCC1CN(c2cccc(F)c2C(=O)[O-])C1
",[C][C][C][C][N][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=C],1.0354,0.777525104017,2.75171484386354
8165,"COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccc4)c(=O)c32)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][#C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][O][C],3.4404,0.653037553879,2.85561250562299
224654,"CN(C)CN1C(=O)/C(=N\c2sc3c(c2C#N)CCCC3)c2cc(Br)ccc21
",[C][N][Branch1][C][C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring1][=N][\C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][Ring1][=Branch2][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1],4.24758,0.684198371689,2.97379175131171
78271,"O=C(c1cccc2c1N[C@@H](c1cccc3ccccc13)[C@H]1CC=C[C@H]21)N1CCCC1
",[O][=C][Branch2][Ring2][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@H1][C][C][=C][C@H1][Ring2][Ring1][Ring1][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1],5.9023,0.541588583927,3.32125770266679
179089,"Cc1ccc(-c2cc(C(=O)Nc3nccs3)no2)cc1F
",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1][F],3.49792,0.785770206515,2.23867131273986
67122,"CC(=O)Nc1cccc2c1CCN(C(=O)c1[nH]c3ccccc3c1Cl)C2
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][C][Ring2][Ring1][C],3.9782,0.694136787991,2.33832096555514
233330,"O=C([O-])c1cc2n[nH]cc2cc1[N+](=O)[O-]
",[O][=C][Branch1][C][O-1][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],-0.1654,0.558587186441,3.52311360660879
35493,"CCOc1ccc(CCC2CCN(C(=O)c3cccnc3-n3cncn3)CC2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O],3.546,0.586821058109,2.3347170397312
109197,"Cc1c(OCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)cccc1[N+](=O)[O-]
",[C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],2.68652,0.624396628191,2.90725190324668
175039,"C#CCN(CC#C)C(=O)c1cncc(C(=O)N(CC#C)CC#C)c1
",[C][#C][C][N][Branch1][Ring2][C][C][#C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][#C][C][C][#C][=C][Ring1][#C],0.4988,0.732582238085,3.34007126552848
170371,"Cn1ncc2c(=O)n(CC(=O)c3ccc4c(c3)OCCO4)cnc21
",[C][N][N][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=N][C][=Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1],0.7841,0.672014252869,2.3696956802442
9842,"C[C@@H](OC1=C[C@H]2[NH+]=c3ccccc3=C2C=C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
",[C][C@@H1][Branch2][Ring1][Branch1][O][C][=C][C@H1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],-0.9354,0.619901653541,4.07709247496046
245056,"CCOc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring1][#C][C][=C][Ring2][Ring1][Branch2],3.1588,0.729503678633,2.14383910692079
125240,"CC(C)n1ncc2cc(/C=C/C(=O)Oc3ccccc3Cl)c(=O)[nH]c21
",[C][C][Branch1][C][C][N][N][=C][C][C][=C][Branch1][P][/C][=C][/C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1],3.5777,0.428817606756,2.78566112628653
63053,"O=c1c(/C([O-])=N/c2nc(-c3ccc(Cl)cc3)cs2)c[nH]c2cc(F)cc(F)c12
",[O][=C][C][Branch2][Ring1][#Branch2][/C][Branch1][C][O-1][=N][/C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N][=C][NH1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring2][Ring1][O][Ring1][Branch2],4.0218,0.389802909558,3.00771971603559
191532,"O=C([O-])[C@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccccc1
",[O][=C][Branch1][C][O-1][C@H1][Branch2][Ring1][O][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.9126,0.469131383761,2.85080254803981
212819,"O=Cc1cc([N+](=O)[O-])ccc1OCc1cc(=O)oc2cc3c(cc12)CCC3
",[O][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][C][C][Ring1][#Branch1],3.5814,0.28917219753,2.47844164615371
218501,"C[C@H](C(N)=O)N1CCN(Cc2cnc(-c3cccs3)s2)CC1
",[C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][N][Branch2][Ring1][C][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring1][P],1.863,0.911087047732,2.87841543909513
176144,"Cc1ccccc1CNC(=O)CCc1ccc2[nH]ccc2c1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],3.72532,0.718246254855,1.95898008795599
80342,"Cc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][S][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],3.84382,0.754628659732,2.24866973853066
43491,"COC(=O)C1=C(C)C(C(=O)c2cc3ccccc3o2)=N[C@H]1C
",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][C@H1][Ring1][P][C],2.9481,0.638944401623,3.22866526795479
126075,"O=C(NCc1nnnn1-c1ccc(Cl)cc1)c1cccc2ccccc12
",[O][=C][Branch2][Ring1][Branch1][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.3989,0.590828893773,1.98771734371467
140046,"C[C@H]1CCCCN1C(=O)Cn1c(CCCNC(=O)c2cccnc2)nc2ccccc21
",[C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],3.1949,0.587802002932,2.72185600529099
92290,"Cc1ccc(C(=O)NNC(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)s1
",[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring2][Ring1][=Branch2],3.83332,0.53229489757,2.9013834812931
216726,"C[C@H](CO)N(C)C(=O)NC[C@H]1CCCN(c2ncccn2)C1
",[C][C@H1][Branch1][Ring1][C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N],0.7152,0.851802499223,3.26420018133954
164755,"CN(CCN1CCOCC1)[C@@H](C(N)=O)c1ccccc1
",[C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.477,0.838186376901,2.56449093108812
171727,"C[C@@H](CC(=O)N1CC[NH2+]CC1)CC(C)(C)C
",[C][C@@H1][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C],0.8544,0.774413546645,4.16952846934461
113197,"CC[C@H]1C[NH+]2CCCC[C@@H]2CN1c1ccc2sccc2c1
",[C][C][C@H1][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],2.9373,0.887895093926,4.67611055631555
49061,"COc1cccc([C@H](CO)Nc2ccc(-n3ccc(C)n3)nn2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C@H1][Branch1][Ring1][C][O][N][C][=C][C][=C][Branch1][O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][N][=N][Ring1][N][=C][Ring2][Ring1][=Branch1],2.12482,0.724724145725,2.93550510567861
68212,"CCc1nc2n(n1)[C@@H](C(=O)Nc1ccc(C(C)=O)cc1)CC(=O)N2
",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2],1.5651,0.836630766344,3.16016825148802
81989,"C1C[NH2+]C[C@H](OCC2CC2)C1
",[C][C][NH2+1][C][C@H1][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][Ring1][O],0.1388,0.633813865396,4.61548033029351
139308,"COc1cccc(CCNC(=O)N(C)C[C@@H](C)O)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O][=C][Ring1][P],1.2599,0.824117256907,2.44341473633737
74611,"O=c1ccc(-c2ccc(-n3ccnc3)cc2)n[nH]1
",[O][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][=N][NH1][Ring1][P],1.6226,0.743857729394,2.22475650001224
189474,"Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCC(C)C)C4)nc23)cc1
",[C][C][=C][C][=C][Branch2][Ring2][O][C][=C][S][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][=N][=N][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N],3.94862,0.627965380299,3.07111647017338
199947,"COc1ccc(OC)c([C@@H](C)NCCc2ccncc2C)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][C@@H1][Branch1][C][C][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],3.30052,0.836997427492,2.55370806582324
209938,"Cc1cnc(C[NH2+][C@@H](C)[C@@H](C)O)cn1
",[C][C][=C][N][=C][Branch1][N][C][NH2+1][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=N][Ring1][=N],-0.38228,0.715043233089,4.47573309222705
176607,"Cc1ccc(N2CCN(/N=C\c3ccc(C)o3)CC2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][/N][=C][\C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2],3.05254,0.802145341813,2.25154929508538
32079,"C[C@@H]1C[NH+](Cc2ccc(C#CC[NH3+])cc2F)C[C@H]1C
",[C][C@@H1][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][Branch1][C][#C][C][NH3+1][C][=C][Ring1][#Branch2][F][C][C@H1][Ring1][P][C],0.0898,0.727396964024,5.19634136297671
14804,"O=C(NCCc1nnc2ccccn12)Nc1ccc(OC2CCCC2)cc1
",[O][=C][Branch1][P][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N],3.4149,0.687153940574,2.24562807722264
200547,"Cc1[nH+]ccn1CC(=O)N1CCC[C@@H](c2nnc(C[NH+]3CCCC3)n2C)C1
",[C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][N][Ring1][O][C][C][Ring2][Ring1][C],-0.67598,0.787815105131,4.85062193216566
176551,"C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)NC1CCCCC1
",[C][=C][C@H1][C][NH1+1][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],1.0976,0.676448958913,5.51873920989388
156858,"Cc1c(NC(=O)c2cccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
",[C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][P][C],2.00752,0.532689350861,3.43461397905737
34342,"C[C@@H](NC(=O)CSCc1ccco1)c1ccccc1Cl
",[C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.0436,0.843478508135,2.50226097157396
154525,"Cc1ccc(C2=C[C@H]([C@H]3NN[C@H](SCC(=O)Nc4cccc(C(F)(F)F)c4)N3N)N=N2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][P][C][=C][C@H1][Branch2][Ring2][=Branch1][C@H1][N][N][C@H1][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring2][N][N][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S],3.45422,0.464937434303,4.27148291924676
103531,"COc1ccccc1[C@@H](NC(=O)NCC[NH+]1CCCCC1)c1ccccn1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],1.5476,0.700092685865,3.7668707075383
127093,"CCC(CC)CNC(=O)N1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1
",[C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][N],1.9324,0.84729224089,3.01816535773632
223709,"CC[C@H](O)c1ccn(C[C@@H]2Cc3cc(F)ccc3O2)c1
",[C][C][C@H1][Branch1][C][O][C][C][=C][N][Branch2][Ring1][C][C][C@@H1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=Ring1][S],3.0743,0.919016993099,3.4665241723717
56820,"COc1ccccc1[C@H]1C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C(F)(F)F
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],4.036,0.865237418402,3.41133294776641
201230,"C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCOCC1
",[C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],0.4922,0.745595972009,3.09313810423116
87270,"Nc1ccc(-n2cc(-c3cccc(Cl)c3)cn2)cc1
",[N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring1][N][C][=C][Ring2][Ring1][C],3.7749,0.698397130561,1.94631467779025
202136,"CC[NH2+][C@H](Cc1cccnc1)[C@@H](C)CC
",[C][C][NH2+1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C],1.6221,0.760998770076,4.05060430665752
130805,"C[C@H](NC(=O)C1(NS(C)(=O)=O)CCCCC1)C(=O)NC(C)(C)C
",[C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][C][C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],0.6579,0.691490223884,3.05269053620088
211612,"CC[NH+](Cc1ccc2c(c1)CC(C)(C)O2)[C@@H](C)CS(C)(=O)=O
",[C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2][C@@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],1.238,0.865674692173,4.35445735003197
78527,"C[C@H]1OCC[C@H]1C(=O)N1CCCC[C@@H]1CC(=O)[O-]
",[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1],-0.0675,0.728077263648,4.03064402936909
179458,"COc1ccc(CC(=O)NCCOc2cccc(C)c2)cc1F
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][F],2.88042,0.792623644023,1.80759184397975
142852,"COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)[C@H]1Cc3ccccc31)CC2
",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][P][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2][C][C][Ring2][Ring1][=Branch2],4.5793,0.609673279187,3.13022457091329
160501,"CC(=O)N(C)[C@H](c1ccc2c(c1)OCO2)c1nnnn1-c1ccc(C)cc1
",[C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.26712,0.706816700255,2.95700445733281
81663,"CCCC[NH+](CCO)Cc1ncc(C)o1
",[C][C][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1],0.16032,0.695613927181,4.69424498093207
145014,"COc1ccc(-c2nonc2NC(=O)COc2ccc(C)c(C)c2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2],3.37954,0.716814477985,2.08691784705202
194126,"CCC1(CC)[C@@H](OC)C[C@H]1[NH2+][C@@H]1CCN(Cc2ccccn2)C[C@@H]1C
",[C][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][Ring1][O][C][C][C@H1][Ring1][Branch2][NH2+1][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][=N][C],2.4491,0.824179382201,4.63222833860506
248241,"Cc1nn(CC(=O)N(C)[C@H](C)c2ccccc2)c(C)c1S(=O)(=O)N(C)C
",[C][C][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C],1.96984,0.77429677017,2.77799008546663
62015,"C[C@H](C(=O)Nc1ncccn1)[NH+](C)Cc1ccccc1N1CCOCC1
",[C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],0.3551,0.799306907786,3.76565214984473
74562,"O=C(NCc1cccnc1OC1CCCC1)c1ccc2c(c1)COCO2
",[O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][O][Ring1][#Branch1],3.1995,0.87955402333,2.38316695200112
15181,"NC(=O)c1ccnc(N(CC(=O)[O-])CC(F)(F)F)c1
",[N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S],-0.7009,0.79989035971,3.06214802044759
198677,"COC(=O)c1ccccc1S(=O)(=O)Nc1cc2c(cc1Cl)OCCO2
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][O][Ring1][=Branch2],2.6986,0.812496536604,2.17447013727554
242873,"CCn1cc(C(=O)N[C@@H]2CC3(CCCC3)Oc3ccccc32)c(C)n1
",[C][C][N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1],3.77782,0.898172982953,3.4399939164769
210741,"Cc1nn(-c2ccccc2)cc1CN1CCN(CC#N)CC1
",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][N][C][C][N][Branch1][Ring2][C][C][#N][C][C][Ring1][=Branch2],1.8219,0.81293274861,2.2128709533406
44542,"C[C@@H]1[NH2+]CC[C@@H]1C(=O)Nc1ccc(OC(F)(F)F)cc1
",[C][C@@H1][NH2+1][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],1.4955,0.894245791482,3.76575753269558
217635,"CC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2],4.0301,0.789962941008,1.69651140758922
53304,"C[NH2+]C[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O
",[C][NH2+1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],-0.662,0.655981585633,3.5055665114853
213595,"CC[C@@H](C)NC(=O)C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N],1.5361,0.806456559994,2.59921794004245
180477,"CCc1sc([C@H](C)[NH2+][C@@H](C)C2CC[NH+](C)CC2)cc1C
",[C][C][C][S][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=Ring1][P][C],1.55652,0.830315142592,5.53751389633195
198645,"O=[N+]([O-])c1ccc(F)c(NCc2ncc(-c3cccs3)o2)c1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][N][C][C][=N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],4.0625,0.545456564622,2.40789258795599
108011,"O=C(CSc1ccccn1)N/N=C/c1cccc(I)c1
",[O][=C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][/N][=C][/C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1],2.9286,0.362256135521,2.27314232059038
129223,"C[C@H]1C[C@@H](NC(=O)N(C)CC2CC2)CC[NH+]1Cc1ccccc1
",[C][C@H1][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][C][NH1+1][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6738,0.858794994104,4.24909905090722
140271,"C[C@@H](CNC(=O)c1cn(Cc2cccnc2)nn1)Cc1cccs1
",[C][C@@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][N][C][C][=C][C][=C][S][Ring1][Branch1],2.3915,0.716370049973,2.87999785293136
222049,"COc1ccc(NC(=O)N[C@@H]2C[C@@H]2C)cc1OCC(F)(F)F
",[C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][=C][Ring1][=C][O][C][C][Branch1][C][F][Branch1][C][F][F],3.1662,0.864138012169,2.85558068771124
142403,"CC(=O)N1CC[C@H](NC(=O)Nc2cccc(CC[NH+]3CCCC3)c2)C1
",[C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][C][Ring2][Ring1][=Branch1],0.6501,0.746900695848,3.76088315324985
161587,"CCC1CCC(C[NH2+][C@H]2CCOC3(CCSCC3)C2)CC1
",[C][C][C][C][C][C][Branch2][Ring1][Ring2][C][NH2+1][C@H1][C][C][O][C][Branch1][Branch2][C][C][S][C][C][Ring1][=Branch1][C][Ring1][O][C][C][Ring2][Ring1][Ring1],3.211,0.849279335257,4.80243884415674
117259,"COCCOc1cc(C)ccc1NC(=O)[C@H]1CCOc2ccccc21
",[C][O][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.52502,0.797981043611,2.59729469171138
25059,"C#CC[C@H](OC(=O)CCn1cnc2c(C)cccc2c1=O)C1CC1
",[C][#C][C][C@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][C][C][Ring1][Ring1],2.44012,0.604562365308,3.17112944551787
164968,"O=C(NCc1nnc2n1CCCCC2)N[C@H]1C[C@H]2CCCc3cccc1c32
",[O][=C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][N][C@H1][C][C@H1][C][C][C][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch1][Ring1][#Branch2],3.3686,0.859194081144,3.43861789144986
132115,"Cc1ccc2nc(NC(=O)c3nc(S(C)(=O)=O)ncc3Br)sc2c1
",[C][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][=C][Ring1][#Branch2][Br][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],2.81302,0.64117339556,2.49407755923477
135724,"CCOCCCNC(=O)NCc1cc2ccccc2o1
",[C][C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],2.6586,0.761289811612,2.07762507921107
57623,"O=C(COc1ccccc1)N/N=C(/C=C/c1ccccc1)c1ccccc1
",[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/N][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2993,0.485927615705,2.02493596183802
26333,"CN(C)S(=O)(=O)N1CC[NH+](CCc2ccccc2C(F)(F)F)CC1
",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C],0.2548,0.831941746151,3.59066357322079
172382,"CO[C@@H](C)[C@H]([NH3+])c1ccc(F)c(F)c1
",[C][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],1.2827,0.796312277431,3.74680980740377
164543,"N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)COc2ccccc2F)CC1
",[N][#C][C][N][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O][C][=Ring1][S][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][P],3.49158,0.365616121204,2.69082898586625
66137,"C[C@H]1C[C@H](C)CN(C(=O)NC[C@@H](c2ccccc2)N2CCOCC2)C1
",[C][C@H1][C][C@H1][Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],2.7474,0.907716764857,3.10358814724613
91669,"COc1ccc(F)c(CN2CCC[C@](O)(C[NH2+]C3(C(N)=O)CCCC3)C2=O)c1
",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][S][C][N][C][C][C][C@][Branch1][C][O][Branch1][P][C][NH2+1][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][Branch2][C][Ring1][P][=O][=C][Ring2][Ring1][#Branch2],0.0493,0.623852654002,3.85566031972403
85889,"CC(C)[C@H](CCO)NC(=O)c1ccc(-n2ccnn2)cc1
",[C][C][Branch1][C][C][C@H1][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O],1.4041,0.85063834351,2.84025907727069
159588,"Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)C3CC3)CC2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][=C][Ring2][Ring1][N],3.53744,0.828342428722,2.48065148212163
27252,"COc1cccc(C(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)n1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][=Branch1],2.3165,0.936995534153,3.16485144140898
155909,"O=C(NCc1ccccc1F)C(=O)Nc1ccccc1Br
",[O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],2.8431,0.829956469662,1.81384909631222
6708,"COC(=O)C[C@@H]1CCCCN1C(=O)c1cccnc1
",[C][O][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],1.6394,0.783510118549,2.48953150162336
100269,"O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@@H]1Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
",[O][=S][=Branch1][C][=O][Branch2][Ring1][S][/N][=C][\N][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@@H1][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.6277,0.611313112018,3.82610369759868
233824,"COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1ccccc1F
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][#Branch1][N][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C@@H1][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.9181,0.553886624489,3.51147841186961
65576,"CCc1nc(CN2CCN(Cc3scnc3C)CC2)cs1
",[C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][=N][=C][S][Ring2][Ring1][Ring1],2.78822,0.842047614709,2.47635635687606
221994,"Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O],2.30532,0.613700566319,2.83936523760371
218853,"CNC(=O)NCC(=O)N1CCC(=Cc2ccccc2)CC1
",[C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],1.6214,0.894858514311,2.27057977427832
76706,"CCc1ccccc1N(CC(=O)N1CCN(C=O)CC1)S(C)(=O)=O
",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][=O][C][C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O],0.3156,0.705945806913,2.46292371308093
67369,"CCNC(=S)NNC(=O)c1cn(C)nc1C
",[C][C][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C],-0.14268,0.512047943474,2.44711555942704
101058,"COc1cc(Br)c(CC(=O)NCC2CC2)cc1OC
",[C][O][C][=C][C][Branch1][C][Br][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][#C][O][C],2.535,0.871472839495,1.99316551157185
167852,"O=C(Cn1cnc2sccc2c1=O)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@@H]1c1ccco1
",[O][=C][Branch1][S][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][N][N][=C][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][O][Ring1][Branch1][C][C][C][C@H1][Ring1][N][C@@H1][Ring1][#C][C][=C][C][=C][O][Ring1][Branch1],4.4672,0.428584132987,3.75587364709561
138310,"CC(C)c1ccc2[nH+]c3c(cc2c1)CCN3
",[C][C][Branch1][C][C][C][=C][C][=C][NH1+1][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][N][Ring1][Branch2],2.7453,0.770112750643,3.74887991347542
43585,"C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCc2c(F)ccc(F)c2C1
",[C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][N],2.4003,0.908320884019,2.94408168374187
61245,"CC[C@@H](C)NC(=O)c1snc(C(=O)NC(C)C)c1N
",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Ring1][O][N],1.3918,0.768878689528,2.88683355290542
20093,"O=C(NCc1ccccc1F)N1CCN(S(=O)(=O)c2ccccc2F)CC1
",[O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S],2.1809,0.865540645774,2.01253891730361
189293,"NC(=O)NCC(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1
",[N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][#C],1.8953,0.809645823191,2.05164466807873
94726,"CC(=O)Nc1ccc(CC(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][#Branch1],2.24722,0.702233100462,2.24557879584612
119851,"Nc1c(NCc2ccccc2)ncnc1Nc1ccccc1F
",[N][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.5536,0.655651751948,1.95626583497154
36210,"C[C@H]1C[C@@H](C)CN(C(=O)CN2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)C1
",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][P][C][Ring2][Ring1][O],1.9104,0.844422040463,4.06720679675971
43187,"CCN(Cc1cc(=O)n(C)c(=O)n1C)[C@@H](C)c1cccc(OC)c1
",[C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],1.6757,0.814581070413,2.85191054946559
38943,"O=C(c1ccc(Cl)cc1F)N1CCC(CCc2ccc(O)cc2)CC1
",[O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][C][C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#C],4.6697,0.821142358339,2.00087073780178
120509,"FC(F)(F)c1cccc(OCCCCCS)c1
",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch1][Branch2][O][C][C][C][C][C][S][=C][Ring1][=N],4.1843,0.575146195727,2.0551677275034
8975,"COC(=O)c1c(NC(=S)Nc2ccc3c(c2)CCC3)sc2c1CC[C@H](C)C2
",[C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][S][C][=C][Ring2][Ring1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],4.9571,0.539603834034,2.81651994184829
12297,"CN(C)C(=O)Sc1cccc(CN2C(=O)c3ccc(F)cc3C2=O)c1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Ring1],3.3956,0.610985112523,2.32670341008969
101501,"Cn1c(C(=O)NCC(=O)Nc2cccc(Cl)c2)cc2occc21
",[C][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][O][C][=C][C][=Ring1][Branch1][Ring2][Ring1][=Branch1],2.7932,0.766728018414,2.21255137060697
8395,"FC(F)(F)c1cccc(Nc2scc(-c3ccc(Cl)cc3)[n+]2CCc2ccccc2)c1
",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring1][S][N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Ring1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O],7.3611,0.29621703881,2.51646429132928
143872,"O=C(/C=C/c1ccccc1Cl)Nc1ccc([N+](=O)[O-])cn1
",[O][=C][Branch1][N][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2],3.2951,0.524079577919,2.13645274689892
97860,"Cc1nc(-c2c[nH]c(C(=O)NCC3(c4cccc(F)c4)CCOCC3)c2)cs1
",[C][C][=N][C][Branch2][Ring2][#Branch1][C][=C][NH1][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1][=C][S][Ring2][Ring1][O],4.06392,0.654835092683,2.7163784848336
78552,"CCCCN(C)C(=O)C(=O)Nc1cc(C(=O)NC(C)C)ccc1Cl
",[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][N][Cl],2.6752,0.768505592781,2.1510638136054
173219,"CCCn1/c(=N/C(=O)c2ccc[nH]c2=S)[nH]c2ccccc21
",[C][C][C][N][/C][=Branch1][#C][=N][/C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=S][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],3.17809,0.718994991202,2.98730137916478
75597,"Cc1ccc(NCCC(=O)c2cccs2)cc1F
",[C][C][=C][C][=C][Branch1][#C][N][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S][F],3.88052,0.802477658805,2.03046519974757
217173,"COc1cc(Br)cc(CN2CCO[C@@H](c3nccs3)C2)c1O
",[C][O][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][Ring1][C][N][C][C][O][C@@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring1][O],3.1933,0.863377164331,3.1024462083259
233980,"CC(C)[NH2+]C[C@@H](C)[C@H](C)N(C)[C@@H](C)c1ccccc1F
",[C][C][Branch1][C][C][NH2+1][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.8149,0.809113753861,4.2550490780139
46384,"Cc1ncccc1OC1(C(=O)[O-])CCN(C(=O)c2ccc([O-])nn2)CC1
",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O-1][N][=N][Ring1][#Branch1][C][C][Ring2][Ring1][C],-0.94268,0.719236278594,3.46578902581772
119964,"O=C(NC1CC1)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1
",[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][Ring1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=C][Ring1][S],4.8751,0.531033265767,3.13422439619289
240204,"CCc1cc(N2CC[C@@H]([NH3+])C2)nc(Nc2ccccc2)n1
",[C][C][C][=C][C][Branch1][O][N][C][C][C@@H1][Branch1][C][NH3+1][C][Ring1][=Branch1][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],1.6032,0.902492345431,3.24603975566426
165868,"Nc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)s1
",[N][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][S][Ring2][Ring1][=Branch1],2.6937,0.837610485755,2.18711428502894
140225,"CCN1CCC2=C(C1)C(=O)NC(=O)[C@@H]2C#N
",[C][C][N][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Ring1][=Branch2][C][#N],-0.19522,0.640315901461,3.75371902878517
45298,"Cc1cc(C)n(CC2=NN=C(C(=O)NC[C@@H]3CCCCO3)C2)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][=N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][#C][N][=Ring2][Ring1][=Branch1],1.38594,0.900189521732,3.45761417256452
192809,"C[C@H](NC(=O)c1ccncc1F)c1cccc(-n2cccn2)c1
",[C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O],2.8974,0.799208414768,2.65794214459249
88033,"O=C(N[C@H](N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1
",[O][=C][Branch2][Ring1][Branch1][N][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4449,0.86123193889,2.71201502015695
49898,"CCOc1ccc([C@H](O)C2([NH+]3CCCC3)CCCC2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C@H1][Branch1][C][O][C][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C],2.1102,0.874160480087,4.07435980610563
210283,"COc1ccccc1[C@H](C)[NH2+][C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][NH2+1][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][N][O][C],1.9539,0.885577779294,4.0018318124045
131485,"O[C@H]1CCCc2[nH]c3cc(F)c(F)c(F)c3c21
",[O][C@H1][C][C][C][C][NH1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][=Ring1][N][Ring1][S],2.9549,0.676902538074,3.35455295881556
183384,"C[NH+]1CCC(CCNC(=O)C(=O)Nc2ccc(F)cc2F)CC1
",[C][NH1+1][C][C][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][=Branch1],0.3343,0.714568220939,3.26083472489691
103722,"OCC[C@H]1CN(c2ncnc3c2CC[NH2+]CC3)CCN1Cc1ccoc1
",[O][C][C][C@H1][C][N][Branch1][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][#Branch1][C][C][N][Ring1][P][C][C][C][=C][O][C][=Ring1][Branch1],-0.1952,0.79596254738,4.10942646647693
33930,"CCOC(=O)c1cnc2ccc(Cl)nc2c1Cl
",[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][Cl][=N][C][Ring1][#Branch1][=C][Ring1][O][Cl],3.1133,0.613652489743,2.34833499427918
105853,"COC[C@@H](NC(=O)Cc1c[nH]c2ccccc12)c1ccc(F)c(F)c1
",[C][O][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],3.4925,0.703097055768,2.62150858661929
29417,"CC1=C[C@@H]([C@@H]2N=N[C@H](S)N2/N=C/c2ccc(C(=O)[O-])cc2)N=N1
",[C][C][=C][C@@H1][Branch2][Ring1][N][C@@H1][N][=N][C@H1][Branch1][C][S][N][Ring1][=Branch1][/N][=C][/C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][=N][Ring2][Ring1][=Branch1],1.4295,0.673720820492,5.11764911007882
19528,"CC1=N[C@@H](CNC(=O)[C@H]2C=C(C[NH+](C)Cc3ccccc3)ON2)N=C1
",[C][C][=N][C@@H1][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C@H1][C][=C][Branch1][#C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Ring1][#C][N][=C][Ring2][Ring1][Branch2],-0.5238,0.648598788646,5.30984776263075
196139,"Cc1cc(C[NH+]2CCN(C(=O)c3oc4ccc(Cl)cc4c3C)CC2)no1
",[C][C][=C][C][Branch2][Ring2][Ring1][C][NH1+1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][=Branch2],2.23194,0.76515924476,3.51899185952603
217273,"Nn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1C(F)(F)F
",[N][N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][N][=C][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F],3.0483,0.616244189545,2.39132885485969
69070,"CN(C)[C@H](CNC(=O)c1cccc(S(C)(=O)=O)c1)c1cccs1
",[C][N][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1],2.1843,0.867990946671,2.54516152521187
133791,"COc1cccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],3.1423,0.680762342709,2.12650463738132
247532,"N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccc(Cl)cc1
",[N][#C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][/N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],5.22228,0.59955435859,2.37908321295599
67743,"O=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)s1
",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N][S][Ring2][Ring1][Ring2],2.265,0.831328270518,2.73191579463839
88590,"C[NH+]1CCC[C@]2(CC1)CNC(=[NH2+])N2c1ccccc1F
",[C][NH1+1][C][C][C][C@][Branch1][Branch1][C][C][Ring1][#Branch1][C][N][C][=Branch1][C][=NH2+1][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F],-1.2122,0.63641117753,5.53685963195503
199167,"O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Cl)c2cc3c(cc2N1)OCO3
",[O][=C][C][C@@H1][Branch1][P][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][O][C][O][Ring1][Branch2],3.451,0.649871306547,2.97439039979625
21819,"CCOC(=O)/C=C/c1ccc(NC(=O)N[C@@H](C)[C@H]2CCCO2)cc1
",[C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P],2.9519,0.614352529633,2.93023960916747
158646,"NNC(=O)[C@@H]1CCCN(C(=O)COc2ccc(-c3ccccc3)cc2)C1
",[N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][=Branch1],1.9609,0.49155616316,2.38056886807533
15159,"Cc1cccc(Nc2ncnc(N(C)C)c2[N+](=O)[O-])c1C
",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1][C],2.81124,0.682791562111,2.33048248682893
90965,"O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(F)cc1
",[O][=C][Branch2][Ring1][=Branch2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.286,0.685342071031,1.79679040422458
147707,"Cc1ccc(OC[C@@H](O)C[NH+](C)Cc2cc(C)on2)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C][NH1+1][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1],1.05446,0.813667800503,3.94570234543668
113034,"O=C(c1cc[nH]n1)N1CCC2(CC1)c1ccccc1[C@@H]([NH+]1CCCCC1)[C@@H]2O
",[O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C@@H1][Ring1][P][O],1.0681,0.738381110821,5.00584229660099
163237,"Cc1nc(Br)ccc1NC(=O)N1CCN(C(=O)CO)CC1
",[C][C][=N][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2],0.82092,0.780163811241,2.39251895199716
158217,"CC(C)C[C@@H](C[NH3+])c1nc2ccccc2n1CC(F)(F)F
",[C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][F][Branch1][C][F][F],2.9702,0.897491322947,3.43148515288999
60889,"C[C@H]1C[C@H]([NH3+])CN(Cc2cc(F)ccc2Br)C1
",[C][C@H1][C][C@H1][Branch1][C][NH3+1][C][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C][Ring1][S],2.0405,0.894508176187,3.68861025040493
30041,"Cc1ccc([C@](C)([NH3+])CCC(C)C)cc1F
",[C][C][=C][C][=C][Branch1][#C][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C][F],3.02742,0.805007997405,3.34889330450945
164422,"COc1cc2c(cc1OC)[C@@H](CC(=O)[O-])N(C(=O)Nc1ccc(Cl)cc1)CC2
",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],2.6285,0.825547768987,2.95130233155835
44048,"CC[C@H](C)N(C)C(=O)c1c(O)cc(F)cc1F
",[C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],2.5409,0.884226137601,2.88617419821446
222453,"C[C@H](CCc1cccn1C)NC(=O)N[C@H]1CCC[C@@H]1CO
",[C][C@H1][Branch1][O][C][C][C][=C][C][=C][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][O],1.8064,0.753853375472,3.48141273489149
8378,"C=CCNC(=O)N(Cc1ccsc1)C1CC1
",[C][=C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1],2.6081,0.780807545661,2.52494232150218
178808,"Cc1ccc(OCC(=O)N(C)CCS(C)(=O)=O)cc1C
",[C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][C][C],1.18524,0.800980891654,2.11034308131306
158187,"Cc1cc(CNC(=O)c2cc(C)sc2NC(=O)C(C)(C)C)[nH]n1
",[C][C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][NH1][N][=Ring2][Ring1][=Branch1],3.00264,0.794692947692,2.78022488463636
34624,"CC(C)(O)CNC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",[C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C@H1][C][=C][C@@H1][Branch1][C][NH3+1][C][Ring1][=Branch1],-0.9399,0.538291849095,4.58751084690481
133352,"CSCCOC(=O)[C@@H](C)Oc1cccc(Cl)c1
",[C][S][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.0135,0.583787394171,2.51974772149968
91038,"CCCn1nnnc1COc1ccnc2cc(OC)ccc12
",[C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][O][C][=C][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][N][Ring1][Branch2],2.2189,0.696328775932,2.25983537641753
196513,"C[C@H](CCO)NC(=O)N[C@H](c1cccnc1)c1cccc(C(F)(F)F)c1
",[C][C@H1][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],3.2599,0.721683898045,3.06346468830627
109637,"O=S(=O)(NCC1CCN(c2nsc3ccccc23)CC1)c1ccccc1F
",[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][N][C][C][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.6303,0.685891893271,2.35484489674926
54994,"C[C@H](NC(=O)N(C)CCc1ccc(F)cc1)c1cccc(-n2cccn2)c1
",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O],3.9565,0.693342793735,2.65496409769245
80570,"C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nc2ccccc2c1=O
",[C][=C][C][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O],3.42918,0.28493381903,2.1614962254304
97472,"O=S1(=O)CC[C@@](O)([C@@H]2CCOC3(CCCC3)C2)C1
",[O][=S][=Branch1][C][=O][C][C][C@@][Branch1][C][O][Branch1][P][C@@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C][Ring1][P],1.2754,0.791065204712,4.48072711204347
24052,"CC[C@@](C)([C@H]([NH3+])CCC1CC1)N1CCOCC1
",[C][C][C@@][Branch1][C][C][Branch1][N][C@H1][Branch1][C][NH3+1][C][C][C][C][C][Ring1][Ring1][N][C][C][O][C][C][Ring1][=Branch1],1.288,0.769698782191,4.0958580409123
231616,"N#C/C(=C/c1cccn1-c1ccc(C(=O)[O-])cc1)C(=O)Nc1ccc(O)cc1
",[N][#C][/C][=Branch2][Ring1][Branch2][=C][/C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],2.09208,0.405516486353,2.69399741808039
70154,"C[C@H](NC(=O)Nc1ccc(N(C)C)cc1)c1cc2ccccc2o1
",[C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],4.3815,0.717087059649,2.45809175726232
39885,"C=CCOc1c(Br)cc(/C=C(/C#N)C(=O)N(C)C)cc1I
",[C][=C][C][O][C][=C][Branch1][C][Br][C][=C][Branch1][S][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][S][I],3.61368,0.284234628658,2.90682521383876
155074,"O=C(c1cc(-c2ccccc2)on1)N1CC[C@H](c2ccccn2)C1
",[O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O],3.3663,0.728344761495,2.61645461813798
223963,"COc1ccc(N[C@@H](c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][P][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],5.6087,0.40781349695,2.56677551214561
241363,"C[C@@H](C(=O)Nc1ccccc1C#N)[NH+]1CCN(c2cccc(Cl)c2)CC1
",[C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N],1.94378,0.870429898328,3.59502445227491
84372,"O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccc(Oc2cnccn2)c1
",[O][=C][Branch2][Ring1][#Branch1][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N],4.5436,0.446179960277,2.26299081595497
881,"COc1c(C)cnc(CNC(=O)Nc2ccc(N(C)C)cc2)c1C
",[C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][C],3.09474,0.873943398336,2.185746790004
230264,"CS(=O)(=O)Cc1ccc(C(=O)Nc2nc[nH]n2)cc1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][=C],0.6016,0.868959646181,2.63667535861886
192739,"Cc1ccc(F)cc1C(=O)NCCCCN1C[C@@H](C)O[C@H](C)C1
",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2],2.75332,0.814545410436,2.80258242373952
72883,"Cc1n[nH]c(N/N=C\c2ccccc2)nc1=O
",[C][C][=N][NH1][C][Branch1][N][N][/N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][#C][=O],0.91932,0.614264067316,2.31761132281387
49621,"O=C(c1ccc2c(c1)OCCO2)C1CC[NH+](CCCO)CC1
",[O][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][NH1+1][Branch1][Branch1][C][C][C][O][C][C][Ring1][#Branch2],0.3178,0.786941883781,3.52723874180214
157859,"Cc1ccccc1NCN1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][N][C][=Branch1][C][=O][S][/C][=Branch1][P][=C][\C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][S][=O],4.16692,0.772890110572,2.26612221865228
247108,"COc1ccc([C@H]2c3c(C)n[nH]c3Nc3[nH]c(=O)[nH]c(=O)c32)c(OC)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C@H1][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][N][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Ring1][S][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2],1.34912,0.444381891328,3.46689652244835
199870,"NC1=[NH+]C[C@@H]([C@@H]2CCCOC2)N1c1ccc(F)cc1
",[N][C][=NH1+1][C][C@@H1][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-0.1638,0.805070410587,4.01984592558391
88345,"Cc1ccc(NC(=O)/C=C/C2CC2)cc1NC(=O)c1ccncc1
",[C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][/C][=C][/C][C][C][Ring1][Ring1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],3.54702,0.807763473052,2.16414931982712
71097,"CN1C(=O)Cc2cc([C@H]([NH3+])c3ccccc3F)ccc21
",[C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][=C][C@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1],1.6759,0.894458080279,3.24717133883827
195839,"CS[C@H](C)C(=O)NCc1csc(Br)c1
",[C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1],2.8783,0.91765299595,2.95079175377749
165348,"CC(CO)(CO)C[C@H]1Cc2ccccc2O1
",[C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],1.3711,0.817327378691,3.07450385396
244438,"CC[C@](C)([NH2+]CCC(=O)Nc1ccccc1)C(=O)[O-]
",[C][C][C@][Branch1][C][C][Branch1][P][NH2+1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],-0.5028,0.723222983795,3.6919889966924
146843,"Cc1cccc(NC(=O)Cn2nc(-c3ccccc3)nc2-c2ccccc2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O],4.55922,0.537002076318,1.93701448650131
204296,"COC(=O)c1ccc(CSc2nnc(N)n2C(C)C)o1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][Branch1][C][C][C][O][Ring1][S],2.1131,0.668960813069,2.5283728583285
1765,"Cc1cc(OC(=O)Cc2cccs2)cc2c1C(=O)/C(=C/c1ccccn1)O2
",[C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][=N],4.21582,0.371574037104,2.71091826953033
150897,"Cc1nc(Cc2ccccc2)sc1[C@@H](C)[NH2+]C[C@H]1CC[C@H](C(N)=O)O1
",[C][C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][N][C@@H1][Branch1][C][C][NH2+1][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2],1.69962,0.794663004087,4.24292693381168
245815,"Nc1cncc(-c2nc3ccc(F)cc3s2)c1
",[N][C][=C][N][=C][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=C][Ring1][S],3.0796,0.707719609444,2.255447743536
161103,"NC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)c([N+](=O)[O-])c1
",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1],1.9225,0.680721294022,2.32710251552848
226564,"O=C(Cn1ncn2nccc2c1=O)N1CCC[C@@H](n2cncn2)C1
",[O][=C][Branch1][S][C][N][N][=C][N][N][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=O][N][C][C][C][C@@H1][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O],-0.6538,0.659751088636,3.34838158919509
26242,"Cc1nc(COC(=O)[C@@H]2CSCN2C(=O)CC(C)(C)C)sc1C
",[C][C][N][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][S][C][=Ring2][Ring1][Branch1][C],3.14084,0.765321557657,3.2902604617592
85738,"C[C@H]1C(=O)N[C@@H](C(C)(C)C)C(=O)N1CC1C(C)(C)C1(C)C
",[C][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C],2.4302,0.850011343578,3.81158458850555
231335,"CN(Cc1cnn(C)c1)C(=O)CN1CCN(C(=O)NC2CCCCC2)CC1
",[C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C],1.0384,0.844759867897,2.34588180599387
69009,"COCCN(C(=O)c1cccc2c1OCCO2)c1ccncc1
",[C][O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],2.146,0.8490325287,2.39643713233089
119855,"COc1ccc(CC[C@]2(C)NC(=O)N(Cc3ncc(-c4ccccc4)o3)C2=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][N],3.7935,0.586438744981,2.7678484811173
139649,"Cc1ccnc2c1nc([C@@H](C)Cl)n2Cc1ccccc1
",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C@@H1][Branch1][C][C][Cl][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.08782,0.653472201503,2.63274761125007
195495,"O=C1NC(=O)/C(=C/c2ccc(F)cc2F)S1
",[O][=C][N][C][=Branch1][C][=O][/C][=Branch1][=C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][S][Ring1][#C],2.2887,0.768524752349,2.353334139684
194472,"O=c1c2ccccc2nnn1COc1cccc(Cl)c1
",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][#Branch2][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.4814,0.741812772397,1.97266884578932
29598,"CN(CC(=O)NC[C@H](O)c1c(F)cccc1F)C(=O)c1cccs1
",[C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],1.9481,0.837770225187,2.78926035043385
50005,"C=CCNC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCO2
",[C][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],1.3053,0.661100443863,2.59571957270746
7996,"CNC(=O)C1=NN=C2NC(=O)C[C@H]([C@@H]3C=NN=C3C3CCCCC3)[C@H]21
",[C][N][C][=Branch1][C][=O][C][=N][N][=C][N][C][=Branch1][C][=O][C][C@H1][Branch1][S][C@@H1][C][=N][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1],0.8897,0.806442576308,4.78494199339998
4530,"O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1
",[O][=C][Branch1][C][O-1][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.9881,0.748045471475,3.12082072503668
143242,"Cc1ccc([C@H]2[C@H](C(=O)N3CCN(c4ccc(Cl)cc4)CC3)OCC(=O)N2C)cc1
",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][C@H1][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][O][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=N],2.89552,0.749240824912,3.11820409583419
135875,"CCNC(=O)NNC(=O)C[NH+]1CCC[C@@H]1C
",[C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C],-1.5961,0.466750766495,4.68403629656856
144562,"CCCC(=O)Oc1ccc([C@H]2NC(=O)c3ccccc3O2)cc1
",[C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P],3.2131,0.684766168918,2.70000508165543
130304,"CCn1nc(C)c(C[NH+]2CCC[C@@H](CNC(=O)c3ccccc3)C2)c1C
",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=C][Ring2][Ring1][#Branch1][C],1.74474,0.835637237,3.9146826196992
232758,"COc1cc2c(cc1OC)CN(CN1C(=O)N[C@]3(CCCC[C@@H]3C)C1=O)CC2
",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C@][Branch1][=Branch2][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][N][=O][C][C][Ring2][Ring1][Branch2],2.5201,0.802990037739,3.65895776671285
133673,"O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)NC[C@]1(O)CCSC1
",[O][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C@][Branch1][C][O][C][C][S][C][Ring1][=Branch1],1.2744,0.717680953773,4.12309656210127
224283,"C[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
",[C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2811,0.814462873321,2.2677123494407
197292,"O=c1cn[nH]c(N/N=C/c2ccc(O)cc2)n1
",[O][=C][C][=N][NH1][C][Branch1][#C][N][/N][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][S],0.3165,0.532911288743,2.53265056928169
161643,"C[C@@H]1C[C@H]1c1ccc(CN(Cc2ccco2)C(=O)c2cccc([N+](=O)[O-])c2)o1
",[C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][S][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O][Ring2][Ring1][Branch2],4.7468,0.416604941795,3.13002645820829
9167,"CCn1cc([C@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)N(C)S(=O)(=O)N2)c(C)n1
",[C][C][N][C][=C][Branch2][Ring2][#Branch1][C@H1][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][Branch1][C][C][=N][Ring2][Ring1][#Branch2],2.73652,0.751282010561,3.64092179208827
162557,"Cc1ccc(C(=O)c2ccccc2C(=O)NCc2nnc3n2CCCCC3)cc1
",[C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][N],3.47392,0.664331630766,2.18099843800474
18518,"COc1cc([C@H](C)NC(=O)N2CC[C@H](C)C2)cc(OC)c1OC
",[C][O][C][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C],2.8248,0.89927510524,2.79673403775051
10631,"Cc1noc(C)c1CN1CCC[NH2+][C@H](C(C)C)C1
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C][NH2+1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2],1.08514,0.887194675342,4.0421834199882
61220,"O=c1ccc2c([nH]1)CCC[C@H]2[NH2+]C[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl
",[O][=C][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][=Branch1][C][C][C][C@H1][Ring1][#Branch1][NH2+1][C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.4262,0.840548031069,4.33728108629696
125301,"Cc1cc(/C=C2\C(=O)N(C)C(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccc(Cl)c1
",[C][C][=C][C][Branch2][Ring1][=C][/C][=C][\C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][=C][Branch1][C][C][N][Ring2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.75614,0.422259720913,2.40096506317306
130766,"C[C@@H](CNC(=O)Nc1cncc2ccccc12)[S@](C)=O
",[C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S@][Branch1][C][C][=O],2.1233,0.909586041234,3.30932599423405
202463,"COc1ccc(C[NH+]2CCN(c3ccc(Cl)cc3N)CC2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][NH1+1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1],1.8359,0.845237412799,3.20364886388292
5875,"CCc1noc(CC)c1CNC(=O)[C@@H]1Cc2cccc(F)c2O1
",[C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][#Branch2],2.5584,0.918130612211,3.25453941194053
193685,"Cc1cccc(-n2nnnc2SCC(=O)Nc2cccc(Cl)c2C)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][O][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],3.66334,0.672195812667,2.05090605741174
143578,"CCc1ccccc1Nc1nc(N)nc(CN(C)C[C@H]2COc3ccccc3O2)n1
",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][Ring2][Ring1][Branch1],3.0316,0.610987154113,2.97919354928089
161979,"C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
",[C][C@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N],3.1054,0.759250827405,2.34357896772948
30814,"COc1ccccc1[C@@H]1CCCN1C(=O)NCCN1CCOCC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1],1.8739,0.899473508776,2.52749455622806
124124,"CC(C)CC(=O)Nc1cccc(CNC(=O)N2CCOCC[C@H]2C)c1
",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][C@H1][Ring1][#Branch1][C][=C][Ring2][Ring1][C],2.9916,0.851327970206,2.63588331808501
193238,"C[C@@H](NC(=O)CCn1cnc2sccc2c1=O)c1ccc(Cl)cc1
",[C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.3789,0.742616600445,2.60789899708132
51535,"COc1ccc(Cl)cc1-n1nnc(C(=O)NCc2ccccc2Cl)c1C
",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][S][C],3.82112,0.695921223283,2.11739176554375
153527,"CCOC(=O)c1c(NC(=O)Cn2nc(C)cc2C)sc(C)c1C
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][S][C][Branch1][C][C][=C][Ring1][P][C],2.99368,0.84390539281,2.22846012036837
121371,"Cn1nc(C(=O)Cl)cc1-c1ccccc1
",[C][N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4661,0.728681848864,2.14220894297974
7217,"C[C@@H](NC(=O)N(C)C[C@@H]1CCOC1)C(C)(C)C[NH+](C)C
",[C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C],0.2235,0.751882801893,4.4564778810265
25991,"CCNC(=O)c1ccc(CNC(=O)N[C@@H]2CCCC2(C)C)cc1
",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][C],2.8142,0.776194969756,2.6687476515855
226530,"Cc1ccc[nH+]c1NCCNC(=O)C[C@@H]1C(=O)NCC[NH+]1C1CCCC1
",[C][C][=C][C][=C][NH1+1][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][=Branch1][C][=O][N][C][C][NH1+1][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1],-0.94678,0.495834002129,5.17263738061396
107557,"CC[NH2+][C@@H](c1ccc(OC)c(Br)c1)[C@@]1(C)CCCO1
",[C][C][NH2+1][C@@H1][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1],2.6512,0.898096109737,4.23796806834681
226383,"C[C@@H](CNC(=O)c1cccc(NC(=O)C2CC2)c1)Oc1ccc(F)cc1
",[C][C@@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.3715,0.783912627282,2.32185374057269
224885,"CC[C@@](C)(Nc1ccccc1Br)C(=O)[O-]
",[C][C][C@@][Branch1][C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=Branch1][C][=O][O-1],1.7796,0.914281975659,3.19422042049251
220382,"COc1ccc(C(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-]
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],3.477,0.54136257712,2.07169211134882
196350,"c1ccc([C@@H](NC[C@H]2C[NH+]3CCN2CC3)C2CC2)cc1
",[C][=C][C][=C][Branch2][Ring1][#Branch1][C@@H1][Branch1][#C][N][C][C@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2],0.31,0.822856243441,5.05789642775723
114659,"O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cccc(Cl)c1
",[O][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=S][N][C][=C][C][=C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][Ring1][N][=C][Ring1][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],5.4141,0.415766345539,2.14919782235533
224724,"CC(C)NS(=O)(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1
",[C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],2.7878,0.840104355208,2.23310388356271
160485,"COc1cc(CNc2ccc(N3CCCC3=O)cn2)ccc1F
",[C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=N][Ring1][N][=C][C][=C][Ring2][Ring1][Ring2][F],2.9682,0.912543078443,2.17040900374307
69645,"CCCC[NH+](CC)Cc1ccc2c(c1)COC2
",[C][C][C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1],1.9217,0.798436212126,4.15541612057781
123516,"C=CCN(C(=O)c1ccc2ccccc2n1)c1nc2c(s1)CCCC2
",[C][=C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1],4.4029,0.627849314133,2.51381330150857
159539,"CCn1nnc(NCc2ccc(-c3ccc(C)c(Cl)c3)o2)n1
",[C][C][N][N][=N][C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][=N][=N][Ring2][Ring1][Ring2],3.52692,0.76123707139,2.53851236817577
74325,"Brc1cnc(Sc2nc(Cc3cccs3)n[nH]2)nc1
",[Br][C][=C][N][=C][Branch2][Ring1][Ring1][S][C][=N][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][O][N][=C][Ring2][Ring1][C],3.1607,0.719075225719,3.0537415259421
115463,"CCCCn1nnnc1Cn1cnc2sc(-c3ccccc3)cc2c1=O
",[C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][Ring1][#C][=O],2.9599,0.519162890901,2.45601248541508
91136,"Cc1cccc(NC(=O)N[C@H]2CCC3(C2)OCCO3)c1Cl
",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][Cl],3.06552,0.8719033423,3.45455283919396
109539,"CC[C@H](NC(=O)c1cc(CC(C)C)n[nH]1)c1c(C)nn(C)c1C
",[C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C],2.83964,0.85387161293,3.24842497788823
80996,"Cc1ccn(C)c(=O)c1NC(=O)C(=O)NC[C@H](CC(C)C)[NH+](C)C
",[C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C],-0.69238,0.627112912419,3.92665455622806
224908,"CN1C(=O)C[C@@H](NC(=O)C(=O)Nc2ccccc2)[C@@H]1c1ccc(Cl)cc1
",[C][N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.3667,0.813513702842,2.98373331317455
71819,"N#Cc1ccc(C[NH+]2C[C@H]3CCCC[C@@H]3C2)o1
",[N][#C][C][=C][C][=C][Branch1][#C][C][NH1+1][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][O][Ring1][#C],1.35618,0.843678186301,4.83770862683701
202528,"Cc1cc([C@H](O)[C@H](C)C(C)C)c(F)cc1F
",[C][C][=C][C][Branch1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][Branch1][C][C][C][=C][Branch1][C][F][C][=C][Ring1][=C][F],3.59872,0.816649546021,3.14273287681758
84920,"C=CCOc1cccc([C@@H]2SCC(O)=Nc3n[nH]cc32)c1
",[C][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C@@H1][S][C][C][Branch1][C][O][=N][C][=N][NH1][C][=C][Ring1][Branch1][Ring1][O][=C][Ring1][P],3.3987,0.832254744886,3.93757569513463
144355,"CCNC(=O)[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
",[C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2],1.15762,0.631186737742,2.38615297371283
206725,"CC[C@@H]1CCC[C@H](NC(=O)N2CCCN(c3ncccc3C#N)CC2)C1
",[C][C][C@@H1][C][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][#C][C][Ring2][Ring1][Branch2],3.14378,0.891661471137,3.10911368830627
63889,"C#CCOc1c(C(F)(F)F)nn(-c2ccccc2)c1C
",[C][#C][C][O][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][C],3.21152,0.794917406354,2.57775831287396
13362,"CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1
",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.7989,0.74145487466,2.67497377888584
127737,"C[C@H]1CCc2ccccc2N1C(=O)COc1ccc(-c2nnco2)cc1
",[C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O],3.4833,0.705262363617,2.75585422030205
55211,"O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)N[C@H]1CCS(=O)(=O)C1
",[O][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.9221,0.623409726102,2.7922732575037
37333,"Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CC[C@@H](C)[C@H](O)C1
",[C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2],1.24142,0.902128360598,2.90214200608797
154215,"CSc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1
",[C][S][C][=C][C][=C][Branch2][Ring2][C][C@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],4.72122,0.752517078849,3.10714220463667
239981,"C[C@H](Sc1nncn1C)C(=O)Nc1ccccc1SC(F)F
",[C][C@H1][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][F][F],3.2491,0.802200262449,2.85435152268367
81758,"C#Cc1cc(F)c(NC(=O)NC[C@H]2CC[NH+](CCC)C2)c(F)c1
",[C][#C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C@H1][C][C][NH1+1][Branch1][Ring2][C][C][C][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring2][Ring1][Branch1],1.3824,0.712399605767,4.51339804873952
153813,"CN(CCCC(=O)N1CCC[C@H]1c1ccc[nH]1)S(=O)(=O)c1ccc(F)cc1
",[C][N][Branch2][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.9182,0.779275868923,2.90983672506507
207419,"C[C@@H](NC(=O)c1cccs1)C(=O)NCCc1cc(F)cc(F)c1
",[C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],2.5035,0.849169393314,2.53162313235473
24189,"O=c1[nH]nc(CC2CC[NH+](CCC(F)(F)F)CC2)n1-c1ccccc1
",[O][=C][NH1][N][=C][Branch2][Ring1][=Branch1][C][C][C][C][NH1+1][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3504,0.860087378969,3.66245210291554
179527,"CCC[C@H]1CN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)CCO1
",[C][C][C][C@H1][C][N][Branch2][Ring1][=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][O][Ring1][Branch1][C][C][O][Ring2][Ring1][Branch2],2.6482,0.810427305207,2.92886485890548
50680,"Cc1cccc([C@@H](CNS(=O)(=O)c2ccc(C)cc2F)N2CCOCC2)c1
",[C][C][=C][C][=C][C][Branch2][Ring2][C][C@@H1][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],2.79434,0.816290380667,2.66957316231204
129694,"Cc1cc(NC(=O)[C@@H]2COCC(=O)N2Cc2ccccc2)no1
",[C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][=Branch1],1.34912,0.930414531086,2.76437291382326
198704,"C[NH+](C)[C@H](CNC(=O)N[C@@H](c1nccs1)C1CC1)c1cccs1
",[C][NH1+1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][S][Ring1][Branch1],1.8407,0.717628510249,4.24027547477502
242439,"COC[C@@H](NC(=O)c1cc(C2CC2)nc2c1c(C)nn2C)C(N)=O
",[C][O][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][Branch1][C][N][=O],0.38422,0.812138462899,2.98511693999813
186726,"C[C@@H](CO)NC(=O)C(=O)Nc1ccccc1COc1ccccc1
",[C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.7011,0.710045874337,2.37686166676458
230191,"COc1ccc(NC(=O)c2ccc(OC(=S)N3CCC(C)CC3)cc2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=S][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch2],4.3431,0.761512114182,2.06397231548437
83079,"O=C(CCc1ccccc1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
",[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],5.6198,0.372451983149,2.18035895179212
44670,"COc1ccc(N2CCN(CC(=O)NC3CCCC3)C2=O)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1][O][C],2.0046,0.858747048581,2.14916889598163
132742,"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],2.28082,0.843331984233,1.78175760980302
7968,"C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(Br)cc1
",[C][C@@H1][C][C][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.4007,0.81577092108,2.79556981635729
161727,"COc1ccc(NC(=O)[C@@H](C)S(=O)(=O)c2ccc(Br)cc2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],3.2586,0.825730720946,2.30372196477231
31324,"C[C@@H]([NH2+][C@H](C)c1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)N1CCOCC1
",[C][C@@H1][Branch2][Ring1][#Branch2][NH2+1][C@H1][Branch1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],0.9478,0.629396889696,3.84880220425002
123794,"O=C(NCC#CCOc1ccccc1F)c1ccccc1[N+](=O)[O-]
",[O][=C][Branch1][S][N][C][C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],2.5461,0.518450285908,2.27046741937463
201514,"CS(=O)(=O)CC[NH+](Cc1ccc(N2CCCCC2)cc1)C1CC1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][C][C][Ring1][Ring1],1.2688,0.824125187017,3.67175171963284
203178,"Cc1ccc(C2=CC(=O)N(CC(=O)Nc3ccccc3F)c3ccccc3N2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],4.57242,0.643479285616,2.29705542808703
43888,"CN(C)c1cc(C(=O)N2CCC[C@H](n3cccn3)C2)ccn1
",[C][N][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O][=C][C][=N][Ring2][Ring1][Ring1],1.8214,0.873272234834,2.93162423030392
155333,"CN(CCN(C)c1ccccc1)C(=O)C(=O)Nc1ccc2c(c1)COC2
",[C][N][Branch1][#C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1],2.2501,0.839711971255,2.48139851233268
221693,"COc1cccc([C@@H](CO)NC(=O)N[C@H](c2ccc(F)cc2)C2CC2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch2],3.3182,0.698380713312,2.88342646385948
137239,"O=C(C[C@@H]1CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)n21)NC[C@@H]1CCCO1
",[O][=C][Branch2][Ring2][Branch1][C][C@@H1][C][S][C][=N][C][=C][Branch1][P][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P][Ring2][Ring1][Ring2][N][C][C@@H1][C][C][C][O][Ring1][Branch1],2.5677,0.605443598833,3.38715598224393
247232,"O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)Nc1cccc(Br)c1
",[O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],2.9408,0.704839800584,2.51237122982169
125339,"Cc1ncccc1O[C@H]1C[C@@H]([NH3+])C12CCCC2
",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][C@@H1][Branch1][C][NH3+1][C][Ring1][Branch1][C][C][C][C][Ring1][Branch1],1.71202,0.851748498975,4.43629923935763
101976,"Cc1nc(-c2cccc(NC(=O)C(=O)N[C@@H]3C[C@H]3C3CCCCC3)c2)n[nH]1
",[C][C][=N][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][=N][NH1][Ring2][Ring1][#Branch2],2.80362,0.71897970003,3.27515539144986
62618,"Cc1cc(NC(=O)N(CC2CC2)C2CCCCC2)ccc1N(C)C
",[C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][N][Branch1][C][C][C],4.63762,0.816278000273,2.29668056518405
76568,"Cc1ccc(CCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1
",[C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][=Branch1],3.62322,0.87129051166,1.75751339934746
190222,"Cc1nc(C[C@@H](O)c2cc(Cl)ccc2Br)sc1C
",[C][C][N][=C][Branch2][Ring1][C][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][S][C][=Ring1][S][C],4.45194,0.85182734035,2.90378254714675
124554,"CCC[NH+]1CCC(O)(C[C@@H]2C[C@H]3CC[C@@H]2C3)CC1
",[C][C][C][NH1+1][C][C][C][Branch1][C][O][Branch1][=N][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][#C],1.6325,0.78755934049,5.87287259507561
137420,"Cc1cccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2Cc2ccccn2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][=N][C@@H1][C@@H1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][C][N][Ring1][=N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],1.27032,0.776727917057,3.91262712221909
231478,"CC(C)(C)c1nnc(CNc2ccc(F)cc2OCC2CC2)o1
",[C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][Ring1][O][Ring2][Ring1][Ring1],3.9071,0.845638922711,2.50466164797383
195464,"COc1ccc(OC)c(-c2cc(C(=O)N3CCC[C@@H](OC)C3)no2)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][Branch2][=N][O][Ring1][#C][=C][Ring2][Ring1][#Branch1],2.6098,0.826039538758,2.72092787155971
106854,"NC(=O)[C@@H]1CN(C(=O)NCc2[nH+]ccn2CCCc2ccccc2)CCO1
",[N][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][Branch2],0.3307,0.748495063448,3.68204915110058
124705,"Cc1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc1F
",[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch2][F],3.75902,0.684114172652,2.00681789831508
178437,"Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)[NH+]3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1
",[C][C][=C][C][=C][C][=C][Branch2][Ring2][Branch2][C@H1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][NH1+1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C],1.30132,0.464212661587,4.03877657426813
103586,"COc1cc(CN2CCS(=O)(=O)[C@@H](C)[C@H]2C)ccc1OCC(F)(F)F
",[C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch2][C][=C][C][=C][Ring1][P][O][C][C][Branch1][C][F][Branch1][C][F][F],2.6437,0.782225162409,3.49081361641994
56892,"CNC(=O)COc1ccccc1CN1CCO[C@@H](C#N)C1
",[C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C@@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2],0.53578,0.872713991046,2.92519822981307
125352,"Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc12
",[C][C][=C][C][=C][C][S][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][C][Ring2][Ring1][O][=Ring2][Ring1][#Branch1],2.82002,0.443253328426,2.19656198253248
242574,"CC(C)[C@@H](C[NH3+])C(=O)N1[C@@H](C(=O)[O-])CC[C@H]2CCCC[C@H]21
",[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][=N],-0.1998,0.804613740452,4.52153650092981
74071,"Cc1cccc([C@H](C)[NH2+][C@@H](C)Cn2ncc3ccccc3c2=O)c1C
",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][C][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][#Branch1][C],2.72644,0.774922565719,3.67974462183244
103389,"CC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1C
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C],1.80772,0.85469229891,2.5154051267716
66215,"Cc1nc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)o2)cs1
",[C][C][=N][C][Branch2][Ring2][=C][C][=N][N][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][O][Ring2][Ring1][Branch2][=C][S][Ring2][Ring1][=N],3.17442,0.62883332195,2.88752135705121
154895,"CCc1c(C)nc([C@H]2CN(CC)CCO2)nc1NC
",[C][C][C][=C][Branch1][C][C][N][=C][Branch1][=N][C@H1][C][N][Branch1][Ring1][C][C][C][C][O][Ring1][Branch2][N][=C][Ring1][#C][N][C],1.78232,0.904599278114,3.17981790704184
100945,"CN1C(=O)/C(=C\c2cccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)SC1=S
",[C][N][C][=Branch1][C][=O][/C][=Branch2][Ring2][=Branch2][=C][\C][=C][C][=C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][=C][Ring2][Ring1][Branch1][S][C][Ring2][Ring1][N][=S],3.5532,0.165053960541,2.55532656557121
191590,"CCc1ccc([C@@H](O)c2cc3[nH]c(=O)[nH]c3cc2Br)o1
",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][Br][O][Ring2][Ring1][C],2.8558,0.682242178829,3.25306584433278
233611,"[NH3+][C@H](c1cccc(F)c1)[C@@H]1CCc2cccnc21
",[NH3+1][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2],2.2337,0.865138593411,3.60637651240849
160705,"CN(Cc1ccc(Cl)nc1)C(=O)c1cccn1Cc1ccccc1
",[C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.857,0.640921455705,2.17007427556193
99189,"CCCNC(=O)[C@@H](C)NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
",[C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][Ring1][#C],2.8308,0.809556392505,2.69760283065329
149202,"Cc1nnc(SCc2nc(-c3cccs3)n[nH]2)n1[C@@H]1CCC[C@H](C)C1
",[C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][Ring1][P][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],4.47662,0.637892415924,3.48034410098342
127868,"O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cn2ccccc2n1
",[O][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],2.2609,0.699913055306,2.33634254466266
209888,"COc1ccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4cccc(F)c4)no3)CC2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][#C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring2][C],4.4791,0.393000378064,2.35394875781495
135512,"Cn1cc(C(=O)NCc2cccnc2-n2cncn2)c(C(C)(C)C)n1
",[C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch2],1.6233,0.786638000211,2.63999167573708
29076,"C[C@H]1CCC[C@H](NS(=O)(=O)Cc2cccc(N)c2)[C@@H]1C
",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][C][C],2.5129,0.837445384324,3.20498907009729
42561,"CC(C)c1ccccc1NC(=O)CCc1ccc2c(c1)OCCO2
",[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],4.1525,0.863359620479,1.94697059663216
150120,"CC(C)C(=O)N[C@H]1CCC[NH+](Cc2ccc(N3CCOCC3)cc2)C1
",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Ring1],0.8427,0.843790476098,3.9426402811731
201799,"Nc1ccccc1C(=O)N1CCC(c2nnc(-c3ccccc3)o2)CC1
",[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][Ring1][P],3.3386,0.720390258629,2.11440054209524
201510,"O[C@H](c1ccc(Cl)s1)[C@H]1CCc2ccccc2C1
",[O][C@H1][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],4.24,0.836046434277,3.05084485560375
220360,"O=C(NCC[NH+]1CCC(O)CC1)c1ccc([C@H]2CCC[NH2+]C2)cc1
",[O][=C][Branch1][#C][N][C][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][C][=C][Ring1][N],-1.1032,0.581357516867,4.64027323754674
36964,"COc1ccc(CN[C@H](C(N)=O)C(C)(C)C)c(Br)c1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring1][P][O][C],2.4559,0.818036817664,2.92291088715573
142875,"C[C@@H](NC(=O)N[C@H]1CCC[C@H](C2CC2)C1)c1ccc(-c2cncnc2)cc1
",[C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N],4.4726,0.786610037182,3.2420705652152
118208,"C[C@@H](NC(=O)CCn1ccc2c(Br)cccc21)c1ccccc1
",[C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],4.6713,0.664073622223,2.43277221452256
72080,"[NH3+]C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1
",[NH3+1][C][C][C][N][Branch2][Ring1][=N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],1.8561,0.781280440372,2.8900973900228
117868,"C[NH2+]Cc1ccccc1OCc1cccc(C)c1
",[C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],2.26722,0.856613358922,2.54306098812209
34176,"O=C(Nc1ccc(F)cc1)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S],4.3617,0.801492680726,1.75170807574225
246037,"CS(=O)(=O)c1ccc(-n2c(N)nc3cnccc32)cc1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][Branch1][C][N][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][S],1.4062,0.777500266398,2.25117348769913
46036,"CN1C(=O)c2sccc2N2[C@@H](CCCC(=O)NCCc3c[nH]c4ccccc34)NN[C@@H]12
",[C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C@@H1][Branch2][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][N][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][=Branch1],2.3681,0.454946163443,3.97262851782962
143505,"CC1(C)CN(C(=O)c2ccc(CSc3ncn[nH]3)cc2)CCS1
",[C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=N][C][C][S][Ring2][Ring1][=Branch1],3.0646,0.850448116099,2.7183768359109
75333,"CCN(C(=O)c1csc(-c2cccs2)n1)c1cccc(F)c1
",[C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],4.6774,0.664182244044,2.3037805000439
141853,"O=C(CCS(=O)(=O)C1CCCC1)Nc1cccc(-n2cnnn2)c1
",[O][=C][Branch1][P][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O],1.3483,0.852617413701,2.44628497790306
54693,"CC[C@H](C(=O)NCCc1n[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1
",[C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],1.9693,0.753608590012,3.12145056022406
229034,"Cc1nc2ncnn2c(NCC2CCN(C(=O)c3ccccc3)CC2)c1C
",[C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch2][Ring1][=Branch2][N][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch2][C],2.70544,0.766817466361,2.43536560680844
123413,"C[C@@H]1C[C@H](Nc2cc(Cl)nc(N)n2)C(=O)N1c1ccccc1
",[C][C@@H1][C][C@H1][Branch1][S][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3181,0.849893134822,3.28206841955294
85156,"CC(C)Oc1ccc([C@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1
",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][Ring2][Ring1][Branch1],1.91598,0.901854546452,2.88349001318096
180873,"Cc1cccc(C)c1NC(=O)CN1CC[NH+](Cc2cccc(Cl)c2)CC1
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C],2.29604,0.84601141153,3.08281181794599
76247,"COc1ccc(CCN2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][C][Ring1][=C][=S][C][=C][Ring2][Ring1][#Branch1][O][C],4.9102,0.429609196341,2.14358183228336
190428,"C[C@@H](Oc1ccc(Cl)cc1)C(=O)NC1CCC(O)CC1
",[C][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],2.527,0.896261243815,2.36658315202508
181699,"CC(C)[C@@H](O)CCNC(=O)c1ccc([S@@](=O)C(C)C)cc1
",[C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S@@][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][O],2.3394,0.812960928885,3.15852332476929
222880,"CC/[NH+]=C(/NC[C@@H]1CC=CCC1)N1CCC(OCC)CC1
",[C][C][/NH1+1][=C][Branch1][O][/N][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Ring2][O][C][C][C][C][Ring1][=Branch2],0.8897,0.45612329218,3.9493880532683
70421,"COc1ccc(C)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12
",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.00592,0.714412315176,1.98877149177282
233909,"Cc1ccc(S(=O)(=O)/N=C(\[O-])N(Cc2cccc(Br)c2)C[C@H]2CCCO2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][O],2.84372,0.479814623349,3.13854255326459
172835,"CSC1(C[NH2+][C@H](C)C(C)(C)C)CCOCC1
",[C][S][C][Branch1][#C][C][NH2+1][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][O][C][C][Ring1][=C],1.8966,0.824705714272,4.60749519564157
183395,"CCC[C@H]1C[C@H]1NC(=O)c1ccc(-n2cncn2)c(C)c1
",[C][C][C][C@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][N],2.49412,0.916358916349,3.10956151158247
56670,"C[C@@](O)(CNC(=O)c1ccccc1Nc1ccccc1)CN1CCOCC1
",[C][C@@][Branch1][C][O][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1],2.2432,0.69972650671,2.61299471323075
184686,"CCn1/c(=N/C(=O)CC2(O)CCCC2)[nH]c2cc(Br)ccc21
",[C][C][N][/C][=Branch1][P][=N][/C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][NH1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],2.8743,0.870306299789,3.2153295606607
194244,"C[C@@H]1CN(CC2CCCC2)C(C)(C)CO1
",[C][C@@H1][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=C],2.6759,0.693255351148,3.20364058532767
81988,"Cc1ccc(C(=O)C2C(C)(C)C2(C)C)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][S],4.16834,0.669765847125,2.24162794141122
72638,"c1ccc2c(c1)[nH]c1c(NC[C@@H]3CCCO3)ncnc12
",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][Ring1][P],2.702,0.762898000567,2.77628425092618
249137,"COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(Br)cc3)cc12
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Ring1],3.2803,0.617463466365,2.14608689301211
134472,"Cc1ccccc1CS[C@@H]1CC[C@@]([NH3+])(C(N)=O)C1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C@@H1][C][C][C@@][Branch1][C][NH3+1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2],1.24672,0.869919991203,3.96156731714222
196868,"O=C(Cc1ccc[nH]1)NCc1[nH+]ccn1CCc1ccccc1
",[O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.7319,0.691029759645,3.28049995396931
109482,"Fc1cccc([C@@H]2CN(Cc3ccccc3N3CCOCC3)CCO2)c1
",[F][C][=C][C][=C][C][Branch2][Ring1][=C][C@@H1][C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],3.2358,0.826465430112,2.6544474454979
167676,"CC(C)NC(=O)Nc1cccc(C(=O)N2CCCCC[C@H]2[C@H]2CCCCC2=O)c1
",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C@H1][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring2][Ring1][=Branch1],4.3606,0.756217573548,2.98160673387228
166583,"CC(C)(C)c1ccc([C@H](O)COc2ccc(N)cc2)cc1
",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][P],3.6787,0.819620095878,2.36754669135153
125214,"C[NH+]1CCC[C@@H](C(=O)NCC(C)(C)Cc2ccccc2)C1
",[C][NH1+1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2],1.2962,0.851050113936,3.96901359763202
150533,"Cc1csc(/N=C2/S/C(=C3\C(=O)Nc4ccccc43)C(=O)N2C)n1
",[C][C][=C][S][C][Branch2][Ring1][#C][/N][=C][/S][/C][=Branch1][P][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][S][C][=N][Ring2][Ring1][#Branch1],3.00762,0.788861822426,2.83176198951038
17166,"Cc1nc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)nn1-c1ccc(F)cc1
",[C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.62572,0.460667447849,3.05163667375927
207512,"CC(C)CN(C(=O)CN1CCO[C@@H](c2ccc(F)cc2)C1)C1CC1
",[C][C][Branch1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][C][C][Ring1][Ring1],2.846,0.796140295409,2.76552186802074
163779,"CC[C@H](NC(=O)N1CCCC1(C)C)c1cccc([N+](=O)[O-])c1
",[C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],3.6299,0.663768695355,2.92062950502919
55006,"C[S@](=O)c1cccc(NC(=O)NCCC[NH2+]C2CCCCC2)c1
",[C][S@][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],1.8317,0.668127906942,3.76249599074634
139705,"Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]([O-])[C@@H]([NH2+][C@@H](C)c3ccccc3)[C@H]3CO[C@@H]2O3)cc1
",[C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O-1][C@@H1][Branch1][=C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][O][C@@H1][Ring1][P][O][Ring1][Branch1][C][=C][Ring2][Ring1][N],0.24612,0.689980303578,5.3814210932166
188050,"CCC[NH2+][C@@H](CC)c1cncc(Br)c1
",[C][C][C][NH2+1][C@@H1][Branch1][Ring1][C][C][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],2.2686,0.863898097414,4.27573040217363
79815,"Cc1cc(/C=N/N=C2\C(=O)Nc3ccccc32)c(C)n1CC(C)C
",[C][C][=C][C][Branch2][Ring1][Ring2][/C][=N][/N][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][C][Branch1][C][C][C],3.53624,0.663218927281,2.7674828613953
36551,"CCCNC(=S)NNC(=O)c1cc(C)oc1C
",[C][C][C][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C],1.41534,0.568655463674,2.28522477582049
210393,"CC(C)(C)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1
",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch2],3.3898,0.783810688226,2.46352220399361
205794,"COc1ccc(N2C(=O)CCCC2=O)cc1S(=O)(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1
",[C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N],0.8742,0.613704486841,3.14211052430631
208743,"CCCC[C@@H](C(=O)[O-])[C@](O)(CC)c1ccc(Cl)cc1
",[C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@][Branch1][C][O][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.4939,0.835343880481,3.42651276227663
235629,"O=C(CC[C@H]1CCCO1)NCc1cccc(N2CCOC2=O)c1
",[O][=C][Branch1][#Branch2][C][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N],2.2186,0.875427917549,2.7002922124351
158925,"COc1coc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1=O
",[C][O][C][=C][O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=C][C][Ring2][Ring1][Ring1][=O],1.8591,0.903848992463,2.04599195743896
53851,"CC(C)n1ccc2ccc(C(=O)NCc3nnc4ccccn34)cc21
",[C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1],3.1949,0.614411751609,2.4263223900228
169197,"C[C@H](N[C@H]1CCCC[C@@H]1[C@@H]1CCCC[NH2+]1)c1ccccc1
",[C][C@H1][Branch2][Ring1][C][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][C][C][C][C][NH2+1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0119,0.866131403231,4.18475568598924
88302,"CCC(=O)NC(=S)Nc1ccccc1I
",[C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][I],2.5142,0.644193400351,2.10035037959191
120878,"CCN(CC)C(=O)[C@@H]1CCC[NH+]1Cc1n[nH]c(=O)[nH]1
",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1],-1.4863,0.644019806345,4.93854687821618
59725,"COc1ccc(NC(=O)c2ccc(C)[nH]c2=O)cc1OCC(F)(F)F
",[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][P][O][C][C][Branch1][C][F][Branch1][C][F][F],2.88532,0.856431328554,2.2223510099323
248456,"CC(C)(C)[C@@H]([NH3+])CCc1cc(F)ccc1Br
",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][NH3+1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br],3.1774,0.872159493464,3.45200429352044
230526,"CC(=O)c1ccc2ccccc2c1OCc1ccccc1C#N
",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],4.49308,0.637855970534,2.00710201073607
225324,"Cc1cc2occ(CC(=O)O[C@H]3CCCCNC3=O)c2cc1C
",[C][C][=C][C][O][C][=C][Branch1][P][C][C][=Branch1][C][=O][O][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][C],2.80404,0.878771164863,3.03423219300562
139720,"Cc1cc(C(=O)N[C@H](C(=O)[O-])c2c(C)n[nH]c2C)c2ccc(C)c(C)c2n1
",[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][#Branch2],1.721,0.736938217186,3.34586064498077
135347,"Cc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O],-0.07468,0.489631492977,2.4596754420875
88876,"CCNc1ncc(CN2C(=O)CN(C)C2=O)s1
",[C][C][N][C][=N][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][S][Ring1][=C],0.9689,0.824789994712,2.70640242472108
116281,"CN(c1cccc(C#N)c1)[C@@H]1CCOC2(CCCCC2)C1
",[C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C@@H1][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O],3.87638,0.799970878197,3.63794560085853
172898,"O=C1CN(CC(=O)Nc2nc3ccccc3s2)CCN1
",[O][=C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][N][Ring2][Ring1][Ring1],0.6666,0.886550316155,2.12676221448958
47145,"CC[C@@H]1CN(C(C)=O)CC[C@@H]1[NH2+]Cc1ccc(Cl)c(F)c1
",[C][C][C@@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@@H1][Ring1][=Branch2][NH2+1][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2],2.1895,0.911488488665,4.02618923041536
139342,"C[C@@H]1CC[C@H](C#N)[C@H](n2cnc3ccccc32)C1
",[C][C@@H1][C][C][C@H1][Branch1][Ring1][C][#N][C@H1][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][P],3.53718,0.745514195556,3.42743399386614
37569,"CC[C@H](C)C(=O)NC(C)(C)c1ccc(F)cc1Cl
",[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],3.8765,0.856150541234,2.80141702391619
233286,"Cn1ncnc1CCNC1=NS(=O)(=O)c2ccccc21
",[C][N][N][=C][N][=C][Ring1][Branch1][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0.0963,0.889107768487,2.65979838648456
45251,"CCC1([C@@H](O)c2cc(OC)c(OC)cc2Cl)CCCC1
",[C][C][C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Cl][C][C][C][C][Ring2][Ring1][C],4.361,0.840535958692,3.06398613903807
223942,"Cc1csc2c(NNc3c4ccccc4nc4ccccc34)ncnc12
",[C][C][=C][S][C][=C][Branch2][Ring1][#Branch1][N][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][N][=C][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1],5.14012,0.332215506449,2.54287604291021
37936,"COCCCNC(=O)[C@@H](C)S(=O)(=O)c1ccc2c(c1)OCCO2
",[C][O][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],0.7727,0.747846839885,2.73848250735473
90099,"COc1cc(NCCC[C@H](C)[NH3+])c2ncccc2c1
",[C][O][C][=C][C][Branch1][#Branch2][N][C][C][C][C@H1][Branch1][C][C][NH3+1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][P],2.0659,0.785011626886,3.16513662982849
178302,"CCOCCCC(=O)N1c2ccc(N)cc2C[C@H]1C
",[C][C][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C@H1][Ring1][#Branch2][C],2.3631,0.654945223405,2.71789715232486
17076,"C[NH+]1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)CC1
",[C][NH1+1][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][C][Ring2][Ring1][O],1.601,0.744784648075,3.02346645648255
181219,"CC[C@]1(c2ccccc2)NC(=O)N(Cc2cc(=O)n(C)c(=O)n2C)C1=O
",[C][C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1][=O],0.4413,0.821666169194,2.96411825919125
51627,"COc1cc(C)sc1C(=O)NNC(=O)Cc1cccc2ccccc12
",[C][O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.22202,0.696161863214,2.18340009858184
77417,"N#C[C@@H](C(=O)c1cscn1)c1nc(N)nc(Nc2ccccc2)n1
",[N][#C][C@@H1][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C],2.14398,0.679461409037,3.25408503878898
18890,"CC(C)([C@@H](N)c1ccc(Cl)s1)[NH+]1CCCCC1
",[C][C][Branch1][C][C][Branch1][#C][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1],2.2487,0.871508867422,4.51074215685157
42285,"Cc1nn(C)c(C)c1CC(=O)Nc1ccccc1N1CCc2sccc2C1
",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],3.84234,0.724562360872,2.39214054725261
41022,"CCOC(=O)C1(C)CCN(C(=O)c2oc(C)nc2C)CC1
",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][C][Ring1][S],2.09684,0.801438711104,2.68117884310423
102761,"Cc1ccc(-c2nnc(C[NH2+]CCn3cc(C)cn3)o2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][#C][C][NH2+1][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1],1.31354,0.704292558228,3.1932522033406
51754,"O=C(NCc1c(O)ccc2c1CCCC2)N[C@@H]1CCN(CC(F)(F)F)C1
",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],2.7068,0.759110129835,3.04761032645257
77364,"Cc1noc(CCCNC(=O)N2C[C@@H](C)[C@H]2c2ccccc2)n1
",[C][C][=N][O][C][Branch2][Ring1][#Branch2][C][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1],2.71322,0.857385826281,3.2111384333549
230722,"N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCC(c1ccccc1)c1ccccc1
",[N][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.48858,0.554346295311,2.16278798622656
149099,"COC(=O)c1cc(S(=O)(=O)NCc2cc3ccccc3o2)cn1C
",[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][N][Ring2][Ring1][Ring1][C],2.0364,0.71603950375,2.35638848711287
67521,"COc1ccc(CC(=O)Nc2ccn(Cc3cccc4ccccc34)n2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=Ring1][S][C][=C][Ring2][Ring1][#Branch2],4.2744,0.528033110697,1.98727264785216
152409,"Cc1ccccc1[C@H]1CC(=O)c2c(C)nc(NCCCN3CCOCC3)nc2C1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][P][C][Ring2][Ring1][=Branch1],3.14034,0.749244318849,2.97173777266037
6719,"COc1ncccc1Cn1cc(CCO)nn1
",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][Ring2][C][C][O][N][=N][Ring1][Branch2],0.2648,0.822411553144,2.39963706849676
238828,"C/C(=N\NC(=O)CNc1ccc(C)cc1)c1ccc(N)cc1
",[C][/C][=Branch2][Ring1][Ring2][=N][\N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],2.52952,0.449732902581,1.9656248460205
24122,"CC[NH+](Cc1nc2cc(N)ccc2o1)C1CCCCC1
",[C][C][NH1+1][Branch2][Ring1][C][C][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1],2.1475,0.842909863574,4.01348067002432
47427,"CCOc1cc(SC(=S)N2CCCC2)ccc1[N+](=O)[O-]
",[C][C][O][C][=C][C][Branch1][=N][S][C][=Branch1][C][=S][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],3.4663,0.359213567792,2.50841277341341
249108,"NC(=O)N1CCC[C@@H](C(=O)Oc2ccc(Br)cc2)C1
",[N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][S],2.1452,0.670471625807,2.47410818280382
177687,"CS(=O)(=O)NC[C@H]1CCCN(C(=O)Cn2nnc3ccccc32)C1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][C],0.2191,0.851488300297,2.73163881608585
221043,"CC[C@@H](Nc1ccn(C)n1)C(=O)[O-]
",[C][C][C@@H1][Branch1][N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=Branch1][C][=O][O-1],-0.6395,0.700734692241,3.57199293081829
69977,"CCS[C@H]1CCCC[C@H]1NC(=O)NCc1[nH+]ccn1CC(C)C
",[C][C][S][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][Branch1][C][C][C],2.8217,0.796945654569,4.40483168779278
144097,"C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(SCC)cc2)C1=O
",[C][=C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Branch1][C][C][/C][=Branch2][Ring1][S][=C][\C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][Ring2][S][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][#C][=O],5.42958,0.18899712744,2.75485811873338
158111,"COc1ccccc1NC(=O)N1CCC(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2],3.2062,0.513427979403,2.11719688542058
99132,"Cc1ccc(N2CCCN(Cc3cnc(-c4cccnc4)s3)CC2)nn1
",[C][C][=C][C][=C][Branch2][Ring1][S][N][C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][C][Ring2][Ring1][Ring1][N][=N][Ring2][Ring1][=Branch2],3.01582,0.699829149936,2.46160091803509
127764,"Fc1ccc(-c2noc(CC3C[NH2+]C3)n2)nc1
",[F][C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C][C][C][NH2+1][C][Ring1][Ring2][=N][Ring1][#Branch2][N][=C][Ring1][S],0.0064,0.836391433998,3.43247254730366
187259,"COc1ccc(Cl)c(NNC(=O)NCC[NH+]2CCC[C@@H](C)C2)c1
",[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][N][N][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1],1.2895,0.596213125873,4.21906529726023
83707,"CCN(CC)c1ccc(C(=O)N/N=C(/C)c2cccnc2)cc1
",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][/N][=C][Branch1][C][/C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],3.0818,0.650699976116,2.11836983214543
77596,"O=C(NC[C@@H](O)c1ccc(C(F)(F)F)cc1)c1cnccn1
",[O][=C][Branch2][Ring1][=Branch2][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1],1.9588,0.909919389952,2.59318809267106
34200,"C[C@H]1C(=O)N(CC(=O)NC(=O)NC(C)(C)C)C(=O)N1c1ccc(F)cc1
",[C][C@H1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.6071,0.803137142075,2.79896399851011
203043,"O=[N+]([O-])c1ccc(C[NH+]2CCC[C@@H]2C[C@H](O)c2ccco2)o1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][O][Ring2][Ring1][Ring1],1.4518,0.628326810813,4.85105477375075
45803,"COc1ccc2nc(-c3cccc(NC(=O)C(c4ccccc4)c4ccccc4)c3)cn2n1
",[C][O][C][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][=C][N][Ring2][Ring1][O][N][=Ring2][Ring1][#C],5.1755,0.384791583557,2.33532875356624
15751,"Cc1ccc(S(=O)(=O)NCc2cnn(C)c2N)c(Br)c1
",[C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1],1.55172,0.874848364881,2.53063630821195
171058,"Cc1ccc(/C=N/N2C(=S)[NH+]=N[C@H]2c2ccc(C(C)(C)C)cc2)o1
",[C][C][=C][C][=C][Branch2][Ring1][#C][/C][=N][/N][C][=Branch1][C][=S][NH1+1][=N][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][O][Ring2][Ring1][#Branch1],3.05152,0.681566743952,3.90504793001845
85827,"CCc1nn(C)cc1C(=O)Oc1cccc(I)c1
",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1],2.8063,0.479616779179,2.45224896445345
1012,"COc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)C(C)C)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],-0.5001,0.774255950068,3.12660133545855
215303,"O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12
",[O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.4724,0.624719450338,3.14344501816162
105991,"Nc1cc(C[NH+]2CCC[C@H]2CO)ccc1[N+](=O)[O-]
",[N][C][=C][C][Branch1][O][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][O][=C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],-0.2834,0.403505713329,4.68167808637299
204757,"CC(=O)c1ccccc1NC(=O)CSc1nncs1
",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1],2.4715,0.67653357199,2.12664894352452
81820,"O=C(COC(=O)c1ccccc1I)Nc1cccc(Cl)c1
",[O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.7401,0.593706592854,1.77131793594716
15080,"CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2cccc(C)c2C)c1C
",[C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Ring2][Ring1][Ring1][C],3.99638,0.75220026559,2.13159150766986
4106,"O=C(N[C@H](c1ccccc1)C1CC1)N1CCC(OCc2ccc(F)cc2)CC1
",[O][=C][Branch2][Ring1][C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C],4.6676,0.753989050004,2.59667300874442
205897,"O=C(Nc1cccnc1)c1ccc(-c2cscn2)cc1
",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O],3.4574,0.782469016913,2.00280340947227
148380,"COCCN1C(=O)C[C@](CC(=O)NC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)(c2ccccc2C)C1=O
",[C][O][C][C][N][C][=Branch1][C][=O][C][C@][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C@@H1][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N][=O],2.22812,0.617845920234,5.20173449486108
213216,"CC(C)Oc1ncc(C(=O)N2C[C@H](C(N)=O)CC[C@@H]2C)cc1Cl
",[C][C][Branch1][C][C][O][C][=N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C@@H1][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C][Cl],2.2482,0.913272624209,3.18455530680404
181540,"O=C(C[C@@H]1CCCC[C@H]1O)c1ccccc1
",[O][=C][Branch1][O][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8105,0.786867739264,2.59584680128124
79705,"CC[C@H]1CN(C(=O)CCCN2C(=O)CNC2=O)CC[C@@H]1c1ccccc1
",[C][C][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C][C][C@@H1][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3607,0.795471966843,3.15169218310877
94481,"COCCn1cc(NC(=O)N2CCC(Nc3cccc(OC)c3)CC2)cn1
",[C][O][C][C][N][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1],2.6465,0.77712275162,2.26670525177885
183039,"CC[C@H](C)CS(=O)(=O)NCCc1nc2ccccc2s1
",[C][C][C@H1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],2.8043,0.849555425134,2.85875458059651
84173,"C/C=C(\C)C[NH+]1C[C@@H]2C(C(=O)NCc3cn4cc(C)sc4n3)[C@@H]2C1
",[C][/C][=C][Branch1][C][\C][C][NH1+1][C][C@@H1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][Branch1][C][C][S][C][Ring1][=Branch1][=N][Ring1][=Branch2][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1],1.04732,0.806931099509,5.16328855660007
25568,"C[NH+]1CCN([C@@H]2CCCCN(C(=O)NCc3ccccn3)C2)CC1
",[C][NH1+1][C][C][N][Branch2][Ring1][#Branch2][C@@H1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P][C][C][Ring2][Ring1][#Branch1],-0.024,0.84164186326,3.66636246831597
147384,"Cc1cc(C(=O)N2CCC3=NN=C(c4ccc(F)c(F)c4)[C@@H]3C2)n(C)n1
",[C][C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Ring1][=N][C][Ring1][P][N][Branch1][C][C][N][=Ring2][Ring1][=Branch2],2.32772,0.829181677655,3.45476880906584
46548,"O=C(CCN1C(=O)NC2(CCCC2)C1=O)NC[C@H]1COc2ccccc2O1
",[O][=C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],1.1973,0.765436327167,3.32705399716786
95908,"NC(=O)c1cccnc1N1CCN(CN2CCCCC2=O)CC1
",[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][=C],0.2725,0.882359298103,2.3172768359109
244293,"COC(=O)CN1C(=O)/C(=N\NC(=O)COc2cc(C)c(Cl)c(C)c2)c2ccccc21
",[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch2][=N][\N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],2.37574,0.561668115128,2.4219709743508
157696,"COc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][C][/C][=C][/S][C][=Branch1][C][=S][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2],5.1198,0.511963416537,2.16082948946366
46228,"Cc1cc(N(C)Cc2nccn2Cc2ccccc2)n2ncnc2n1
",[C][C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Branch2],2.31392,0.561523285795,2.60411298538634
13038,"CCc1ccc(CC)c(NC(=O)[C@H](C)OCC2CC2)c1
",[C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C],3.565,0.805918144888,2.57142054463247
117223,"CCc1nc(N(C)C)c2c3c(sc2n1)CCC3
",[C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][N][C][C][C][Ring1][Branch2],2.8084,0.811587676087,2.55096658184056
244570,"COc1ccc(-c2c3sc(=O)[nH]c3nc3c2c(=O)[nH]n3C(C)C)c(OC)c1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][S][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][O][C],2.9013,0.513190217336,3.24190492152122
178035,"CC[NH2+][C@@H](C=C(C)C)[C@@H]1CCOc2ccccc21
",[C][C][NH2+1][C@@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.4708,0.810891611814,4.15615616782095
57532,"CCCc1c(N)nnn1Cc1nc(C)c(C)s1
",[C][C][C][C][=C][Branch1][C][N][N][=N][N][Ring1][=Branch1][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1],1.93444,0.906345475603,2.94670684370635
125057,"C[C@H]1C[C@H](NC(=O)Cc2csc(NC(=O)c3cccs3)n2)CC(C)(C)C1
",[C][C@H1][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][=Branch2],4.3304,0.763562083994,3.22631034162555
171884,"Cc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cc(C)ccc4C)nc3s2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=N][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],4.06496,0.502808156923,2.32217882911828
146537,"O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1nnc(-c2ccc(Cl)cc2)o1
",[O][=C][N][C@][Branch1][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][#C][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N],3.6736,0.649672628502,3.28308040401928
59196,"CC[C@H](C)[C@@](C)(O)C[NH2+][C@@H](C)c1cnc2cc(C)nn2c1C
",[C][C][C@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][NH2+1][C@@H1][Branch1][C][C][C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][#Branch2][C],1.76764,0.860769915931,4.59572271936446
139131,"C#CCN1CCN(CC(=O)Nc2cc(OC)ccc2OC)CC1
",[C][#C][C][N][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][Ring2],0.8931,0.802052557223,2.04497030551821
83736,"N/C(N[C@H]1CCOc2ccccc21)=[NH+]\Cc1ccc(Cn2cncn2)cc1
",[N][/C][Branch1][S][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=NH1+1][\C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N],0.3351,0.45918086823,3.49934884044969
48363,"COc1ccc([C@@](C)([NH3+])[C@H]2CCOC3(CCCC3)C2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][NH3+1][C@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],2.8917,0.922597301731,4.18707612096337
246518,"Cc1c(C(=O)NCCc2ccccc2)cnn1-c1ccncc1
",[C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1],2.54822,0.786319281137,1.94954735047096
186406,"COc1ccccc1Oc1ncnc(NNC(=O)c2ccc(Br)cc2)c1N
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch2][Ring1][C][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring1][P][N],3.3791,0.504435685679,2.20721707072913
229481,"Cc1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1S(C)(=O)=O
",[C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][C][=C][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O],1.28422,0.690879475795,2.3327148754929
239123,"CCN(CC)C(=O)[C@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(OC)c(Br)c1
",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@H1][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C@@H1][Ring1][#Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2],2.98512,0.763356551434,3.57072814984473
112397,"CC(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccc(C)cc1C
",[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],2.88486,0.601009908057,2.52511624523883
233635,"CCOC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2C)C1
",[C][C][O][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][=C],2.67352,0.799339110526,2.47978219195867
95711,"Cc1ccc(N2C[C@H](C(=O)Nc3nnc(CC(C)(C)C)s3)CC2=O)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2],3.42672,0.873767711557,2.80670756038302
164523,"CCn1cc(C[NH+]2CCC[C@H]2C(=O)[O-])c(C)n1
",[C][C][N][C][=C][Branch1][=C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=N][Ring1][#C],-1.49138,0.734608322282,5.10769666611688
112959,"Cc1nc(CC[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cs1
",[C][C][=N][C][Branch2][Ring1][=Branch2][C][C][NH1+1][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=C][S][Ring2][Ring1][Branch1],2.77372,0.902523957573,3.46865653026368
172778,"C[C@@H](C(=O)[O-])[C@H](C)[S@@](=O)c1ccc(F)c(F)c1
",[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][C][S@@][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],0.8469,0.819626542635,4.09806573067228
34908,"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)CC(C)C)C1
",[C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][#C],3.6021,0.758036284219,3.15525066538517
144914,"COc1ccccc1CNC(=O)CN1C[C@@H](C)C[C@H]([NH3+])C1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][Branch2],0.2637,0.837520411937,3.31070173322524
195965,"Cc1ccc([C@](C)(O)CNC(=O)CN2CCCOC2=O)o1
",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][C][C][C][O][C][Ring1][=Branch1][=O][O][Ring2][Ring1][Ring2],0.75402,0.850483267929,3.31070849506506
9579,"OCc1nn2c(c1Br)N[C@@H](c1ccc(Br)o1)C[C@@H]2C(F)(F)F
",[O][C][C][=N][N][C][=Branch1][Branch1][=C][Ring1][Branch1][Br][N][C@@H1][Branch1][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][C][C@@H1][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F],4.1537,0.701573880032,4.35568817141398
223988,"Cc1ccc(CN(C)c2ccc([N+](=O)[O-])c3cnccc23)o1
",[C][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][N][=C][C][=C][Ring1][=N][Ring1][=Branch1][O][Ring2][Ring1][Branch1],3.68082,0.527493866902,2.47919879142993
98054,"Clc1ccc2ncnc(O/N=C/c3ccc4c(c3)OCO4)c2c1
",[Cl][C][=C][C][=C][N][=C][N][=C][Branch2][Ring1][Ring1][O][/N][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],3.4248,0.533259720622,2.56066081369782
189624,"[S-]c1nnc(-c2cccnc2)n1/N=C/c1ccccc1Br
",[S-1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Br],2.8906,0.52880316415,3.00515913115096
40073,"O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN1S(=O)(=O)c1ccccc1
",[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2709,0.867355321595,2.33847584555754
189060,"CN(C)S(=O)(=O)c1c[nH]c(C(=O)NCC(F)(F)F)c1
",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N],0.5571,0.86836550719,2.49785553693111
210649,"CCOC(=O)C[C@@H](C)NC(=O)Cc1ccc(C)c(O)c1
",[C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2],1.70102,0.783317473835,2.49867271246464
141028,"COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][N][/C][=N][/N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][C][=C][Ring2][Ring1][#Branch1][O][C],3.6203,0.45106122547,2.19376472307678
72379,"C=CCOc1ccccc1C(=O)Nc1ccc2ccccc2n1
",[C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],4.0519,0.697010575365,1.92642840672814
8499,"OCC#Cc1ccc(Br)cc1
",[O][C][C][#C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],1.7929,0.652969794971,2.07560083257515
28399,"COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)N(C)C(=O)[C@H](C)O4)cs2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][Ring1][#Branch2][=C][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][O][C],3.8233,0.629908246609,2.76720359149788
249238,"CCc1ccccc1NC(=O)C(=O)NC[C@H](C)C[C@@H](C)O
",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O],1.7107,0.70393165657,2.87548924437599
212519,"Cc1ccc(NCC(=O)NNC(=O)c2ccc3c(c2)[nH]c(=O)n3C)cc1
",[C][C][=C][C][=C][Branch2][Ring1][S][N][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch2],1.04812,0.532997240472,2.21477195521709
174430,"Cc1ccccc1C(=O)NCCC(=O)OCc1scnc1C
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][C][S][C][=N][C][=Ring1][Branch1][C],2.62324,0.828819022697,2.20678241425872
100541,"CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2
",[C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.321,0.84371159171,1.98256704570111
59301,"CSc1ccccc1NC(=O)CN(C)C(=O)[C@@H]1CC(=O)N([C@H]2CCC[C@@H](C)[C@H]2C)C1
",[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C@H1][C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][Ring1][=C],3.4786,0.68502174222,3.58386030380215
103253,"COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc2c1OCCO2
",[C][O][C][=C][C][Branch2][Ring1][Branch2][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][Branch1][O][C][C][O][Ring1][=Branch1],3.62892,0.64469168589,2.39281077965179
158960,"C[C@@H]1C[C@H]1C(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1
",[C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][#C],2.265,0.855367071945,2.68782954871775
136931,"C[C@@H](C(=O)Nc1cccc(C2SCCS2)c1)n1cncn1
",[C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][S][C][C][S][Ring1][Branch1][=C][Ring1][O][N][C][=N][C][=N][Ring1][Branch1],2.9564,0.92946723865,3.05185766234775
18470,"C[C@@H](CNc1ncc(C(N)=O)cc1Cl)Nc1ccccc1
",[C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Cl][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7464,0.762326578052,2.62963795601906
54669,"C[NH+](C)[C@@H]1c2ccccc2C2(CCN(C(=O)CCc3cccnc3)CC2)[C@H]1O
",[C][NH1+1][Branch1][C][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][S][C@H1][Ring2][Ring1][Branch2][O],1.1347,0.846998935275,4.25904023750155
4173,"CC(C)[NH+](C[C@@H](C)O)C1C[C@H](C)O[C@@H](C)C1
",[C][C][Branch1][C][C][NH1+1][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2],0.6165,0.755886363003,5.15075199783557
222641,"O=C(Cc1ccccc1)NCC(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
",[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N],2.3938,0.819569027879,2.37910486807533
228369,"CC(C)(C)[C@@H](Cn1cccn1)NC(=O)NC1CCCCC1
",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],2.9297,0.888172696116,2.86728254532806
118576,"CCOC(=O)C1=C(CN2CCc3c(F)ccc(F)c3C2)NC(=O)NC1
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][N][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring2],1.4529,0.814031309141,2.83564574167115
47957,"CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H]1CCCN1C(=O)c1cccc(C)c1
",[C][C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][#C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],3.73462,0.643399888951,2.80752708567128
230604,"O=C(NOCC(=O)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1)c1ccccc1
",[O][=C][Branch2][Ring2][=Branch1][N][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=NH1+1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1831,0.720924819288,3.14892677999094
11332,"Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](CC(=O)N3CCOCC3)CC2)c1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][S],1.04254,0.698497095958,3.62506622158064
141697,"COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=C][Ring2][Ring1][Branch1],3.296,0.874790376226,1.54444462504484
128676,"C=CCN(C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
",[C][=C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.4331,0.585907418991,2.52291937898219
59228,"CC(C)(C)OC(=O)N1CCC[C@H](C[NH2+]C2CCC2)C1
",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][C][NH2+1][C][C][C][C][Ring1][Ring2][C][Ring1][N],1.7494,0.854580386691,3.68402213278707
98969,"Fc1ccc(C[NH+]2CCC(NC3CCSCC3)CC2)cc1
",[F][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH1+1][C][C][C][Branch1][#Branch2][N][C][C][C][S][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2],1.8582,0.888988018705,3.69730987353391
2083,"O=C(C[C@H](O)c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
",[O][=C][Branch1][=C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N],3.1123,0.914509204947,2.31106965417359
67655,"COC(=O)c1cccc(OC(=O)/C=C/c2ccccc2)c1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P],3.092,0.484935090677,1.78675823581678
126012,"OC1(CNc2nc3ccc(F)cn3n2)CCCCCC1
",[O][C][Branch2][Ring1][Ring1][C][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][C][C][C][C][C][Ring2][Ring1][Ring1],2.3656,0.846768082786,2.7417391375665
73188,"C/C(=C/C[N+](C)(C)C)C[N+](C)(C)C
",[C][/C][=Branch1][O][=C][/C][N+1][Branch1][C][C][Branch1][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C],1.3451,0.464118798135,3.74129888462421
223245,"Cc1cccc(C)c1NC(=O)CNC(=O)NCc1cc(C#N)ccc1F
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F],2.75212,0.766361860395,2.14248910484828
115128,"CCc1cc(N(C)CC[C@H](C)O)nc(-c2ccccn2)n1
",[C][C][C][=C][C][Branch1][N][N][Branch1][C][C][C][C][C@H1][Branch1][C][C][O][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],2.3081,0.883983690325,3.00342309291606
22505,"Cc1ccc(CCN(Cc2ccco2)C(=O)CC2(O)CCCC2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][=N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],3.85452,0.805557073741,2.38088585156126
16367,"CCc1nn(C)cc1NC(=O)N(CC)[C@@H](C)c1cc2ccccc2o1
",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],4.3437,0.719651481604,3.14701804335974
194,"O=C(NCCS(=O)(=O)c1ccccc1)N1CCC[C@@H]2CCC[C@@H]21
",[O][=C][Branch2][Ring1][Ring1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2],2.4344,0.918002779985,2.89842724454372
160720,"CC[C@@H](Oc1ccccc1F)C(=O)Nc1cc(OC)c(Cl)cc1OC
",[C][C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch2][O][C],4.2924,0.760029970652,2.47279176528998
54326,"Cc1cc(C)n(C[C@@H](C)CNC(=O)NC23CC4CC(CC(C4)C2)C3)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][P][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=Ring2][Ring1][Branch2],3.40404,0.842675245617,4.20113379305638
206696,"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1cccs1
",[C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],1.981,0.739873466903,2.37928082466242
232878,"CC1CCC(C(=O)c2ccccc2F)([NH+](C)C)CC1
",[C][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][Ring2][Ring1][C],2.1018,0.832955384831,3.38003622163103
61419,"CCc1ccc(S(=O)(=O)N(CC)CC2CC[NH2+]CC2)s1
",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][S][Ring2][Ring1][C],1.2945,0.86934250997,3.61421112506177
112365,"CCCNC(=O)CNS(=O)(=O)c1ccc2c(c1)CCO2
",[C][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1],0.426,0.814203778847,2.12075508110572
98035,"CCNC(=O)NC(C)(C)c1ncc(C)s1
",[C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1],2.00572,0.833765630569,2.83329273418853
15908,"CCc1nc(CN2CCC[C@H]([NH+](C)Cc3nc(C)c(C)o3)C2)no1
",[C][C][C][=N][C][Branch2][Ring1][#C][C][N][C][C][C][C@H1][Branch2][Ring1][Ring1][NH1+1][Branch1][C][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1][C][Ring1][S][=N][O][Ring2][Ring1][=Branch1],0.91614,0.859415214121,4.36577015215389
236079,"C/C=C/C(=O)Nc1cccc(C)c1C
",[C][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C],2.81804,0.707279083537,1.91726601079335
170957,"CCOC(=O)c1c(NC(=O)C(C)C)sc2c1CC[C@@H](C)C2
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][C][=C][Ring1][O][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1],3.6441,0.841149745325,2.63208596260659
241546,"Cc1ccc(O)c(CN(C)C[C@@H]2CC[NH+](Cc3ccccc3)C2)c1
",[C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][C@@H1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][#Branch1],2.23742,0.854521966313,3.93130437407009
241063,"Cc1cccc(CN(C2CC2)S(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1
",[C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][=C][Ring2][Ring1][#Branch2],2.57412,0.74111372076,2.27914030695237
106159,"CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)c1ccc(C)o1
",[C][C][C@@H1][Branch1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1],3.60992,0.786786867635,2.92154701012238
200502,"O=C1C[C@H](Nc2cccc(F)c2)C(=O)N1c1cccc(Cl)c1
",[O][=C][C][C@H1][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.2231,0.870320450832,2.45937332636914
56787,"CCN(C(=O)[C@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1CC)[C@H]1CCS(=O)(=O)C1
",[C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.61094,0.487886975092,3.4442884339733
194692,"Cc1ccc(-n2ccnc2)c(C(=O)N2CCN(C(=O)[C@H]3C[C@H]3C)CC2)c1
",[C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][N][=C][Ring2][Ring1][=Branch2],2.12112,0.853406816348,3.01983384004494
197741,"COc1ccccc1OCc1ccc(C(=O)N2CCC[C@H](C(N)=O)C2)o1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][O][Ring1][S],2.2047,0.856529944613,2.53067809052855
145807,"O=C(Nc1cccc(NC(=O)c2cccnc2)c1)c1ccccc1
",[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.5862,0.753165535172,1.58857895783617
109290,"O=C([O-])c1cn2ccccc2n1
",[O][=C][Branch1][C][O-1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],-0.3022,0.596657442485,2.89939043018612
142399,"COc1ccc(F)cc1NC(=O)Cc1coc(-c2ccccc2)n1
",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O],3.6705,0.755831469931,1.96493447623082
149159,"CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N(C)C4CCCCC4)CC3)cc2NC1=O
",[C][C][C@@H1][O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][N][C][Ring2][Ring1][=N][=O],2.9879,0.716940127829,3.0961171210076
142849,"COc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2c(F)cccc2Cl)c2ccccc23)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][S][C@@][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=C],4.9673,0.519436823357,3.36585038634793
169107,"CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)Nc2cccc(-n3nnnc3C)c2)C1
",[C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Branch1],2.51942,0.775372254142,3.06797971698672
28236,"O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(F)cc1
",[O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][/N][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.3592,0.651675273522,1.80503137060697
39743,"C[C@H]1C[C@@H](C)CN(C(=O)C(=O)Nc2ccc(Oc3cccnc3)nc2)C1
",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][Ring2][Ring1][=Branch2],2.7119,0.852912314096,3.11636577978236
144959,"O=[N+]([O-])c1cccc(OCc2nc(-c3ccncc3)no2)c1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring2][Ring1][Ring1],2.6188,0.524684172536,2.12447624180214
236919,"O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1cccc(Cl)c1
",[O][=S][=Branch1][C][=O][Branch2][Ring1][S][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.3438,0.577894972649,2.33069494028295
248624,"CCOC(=O)C[C@@H](C)CNC(=O)N[C@H]1c2ccccc2C[C@@H]1O
",[C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][O],1.5332,0.700294944275,3.2754497609664
152073,"O=C1NC(=O)[C@](c2cccnc2)(C2CCN(C(=O)c3ccc[nH]3)CC2)N1
",[O][=C][N][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N][N][Ring2][Ring1][=Branch2],0.9968,0.725662900786,3.28791471422917
184859,"COc1cc(OC)cc([C@H](N[C@@H](C)c2ccc(F)cn2)c2[nH+]ccn2C)c1
",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][N][C@H1][Branch1][P][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=NH1+1][C][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2],2.8307,0.688975217065,4.07761105946606
123377,"Cn1cc(C[NH+]2CCc3onc(-c4ccccc4F)c3C2)c(-c2ccccc2)n1
",[C][N][C][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][Ring1][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][N],3.0224,0.577418907985,3.7992362277347
219949,"COc1ccc(F)cc1NC(=O)c1ccnc(C2CCCC2)n1
",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][O],3.5342,0.915199915083,2.16563627647034
24351,"CC(C)Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3ccc(Cl)cc3)nc12
",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][#C][Ring1][=C],3.841,0.427703658634,2.52806231453758
101403,"CN1/C(=C(/C#N)C(=O)c2cc[n+](CC(=O)c3ccccc3)cc2)Nc2ccccc21
",[C][N][/C][=Branch2][Ring1][P][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N],3.33678,0.304655638976,2.78804326350742
160524,"Cc1ccccc1-c1noc(CCC(=O)NCc2ccc(F)cc2)n1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C],3.43312,0.731435801918,1.93218392848434
233503,"Cc1ccc2[nH]cc(CCC(=O)NC[C@H]3Cc4ccccc4O3)c2c1
",[C][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],3.52882,0.73242400071,2.6352021469274
88434,"O=C(NCC1(c2ccccc2)CCC1)c1ccc(Cn2cncn2)cc1
",[O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N],3.1781,0.73490875817,2.17397361901832
119190,"CC[C@H](CSC)[NH+](C)Cc1ccn(C(C)C)n1
",[C][C][C@H1][Branch1][Ring2][C][S][C][NH1+1][Branch1][C][C][C][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2],1.6203,0.807669175027,4.74112243285708
171962,"CC[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(Cl)nc1
",[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],3.6731,0.811276636573,3.00602562086686
189977,"C[NH+](C)[C@H]1CCCN(Cn2nc(Br)nc2Br)C1
",[C][NH1+1][Branch1][C][C][C@H1][C][C][C][N][Branch1][=N][C][N][N][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][Br][C][Ring1][=C],0.3695,0.856928420993,4.65061777059952
207145,"C[C@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)N(C)Cc1ccccc1
",[C][C@H1][Branch2][Ring1][#Branch2][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],5.1825,0.470349721606,2.81478240869734
213309,"COc1ccccc1Nc1ncnc(N2CCc3ccccc3C2)c1N
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][S][N],3.3737,0.73898038355,2.19577038015192
221095,"COc1ccc(CNC(=O)N[C@@H]2CCCC[C@@H]2C)cc1O
",[C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][O],2.7787,0.794167184201,2.70038673974414
212144,"N#CCN(Cc1cnc(C2CCC2)s1)C1CCCC1
",[N][#C][C][N][Branch1][P][C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][Ring1][=Branch2][C][C][C][C][C][Ring1][Branch1],3.67878,0.748648336791,2.80612558688116
21436,"C[NH+](C)[C@H](CNC(=O)N1CCC[C@H]1Cc1cccc(F)c1)c1ccco1
",[C][NH1+1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1],2.021,0.832182065795,3.85405517687176
79104,"CN(C)c1ccc(CN(Cc2ccco2)C(=O)Nc2ccc(Cl)cc2)cc1
",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],5.2333,0.610076135952,2.04652975804182
165535,"C[C@H]1CCN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)[C@H](C)C1
",[C][C@H1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O][C@H1][Branch1][C][C][C][Ring2][Ring1][Branch1],3.046,0.826401186138,3.30620493803719
194048,"CCCC(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)C[NH+](C)CC3)C1
",[C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][C],-0.1532,0.839663374486,4.28925677655017
182116,"Cc1cc(C)c(N/C=C(\C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(C)c1
",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][S][N][/C][=C][Branch1][Ring1][\C][#N][C][=N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][S][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][O],5.62014,0.338349840359,2.62875014821296
233874,"CN(C)S(=O)(=O)n1cnc2ccccc21
",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],0.6908,0.768574345724,2.33547833456377
127049,"Cc1cc(NC(=O)[C@H]2CCOc3ccccc32)n(-c2ccccc2F)n1
",[C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][=Branch2],3.82462,0.756112450219,2.73825379115225
59785,"CN(CCOCC1CC1)C(=O)c1ccc([S@](C)=O)cc1
",[C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2],1.9226,0.726348147408,2.83601550966744
59662,"O=C(NCc1ccc2c(c1)OCO2)[C@@H]1COc2ccccc2C1
",[O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],2.2828,0.946447393152,2.53264148642713
56516,"CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1
",[C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],4.176,0.763472984167,2.16900485654655
144873,"CCOC(=O)c1cnn2c(N)c(C(=O)Nc3ccccc3Cl)nnc12
",[C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][C][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=N][C][=Ring2][Ring1][Ring2][Ring1][P],1.7889,0.68408502954,2.35053585156126
133726,"C[C@H]1Cc2ccccc2N1C(=O)Cn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21
",[C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C],2.8253,0.599430147221,2.91264488640987
154457,"Cn1nccc1CNC(=O)N1CCN(C(=O)c2cccs2)CC1
",[C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N],1.1492,0.927497470587,2.31270340933747
204732,"Cn1cccc(NC(=O)NCC[C@@H](O)c2ccccc2)c1=O
",[C][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O],1.6305,0.791344252805,2.53072345043862
13213,"CC(C)(C)Cc1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1
",[C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C],2.5391,0.890519295408,2.35580131143537
239825,"O=S1(=O)CC[C@@H]([NH2+]Cc2ccc3c(c2)OCO3)C1
",[O][=S][=Branch1][C][=O][C][C][C@@H1][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][P],-0.3342,0.84524698295,3.9135229347811
208373,"CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1Cl
",[C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],1.3073,0.743394134515,2.85738484670565
176827,"CCCNC(=O)c1ccc(NC(=O)C2CCCC2)cc1
",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C],2.9551,0.858788572245,1.59181781968294
249377,"CC(C)CO[C@@H]1CC[C@H](O)C1
",[C][C][Branch1][C][C][C][O][C@@H1][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1],1.5724,0.681385225555,3.13038515052446
146378,"CN(C)C(=O)CCCC(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][=C][Ring1][=C],2.5461,0.807986289384,2.40414222518763
123714,"COCCN(Cc1ccco1)C(=O)c1cc(C(C)C)n(C)n1
",[C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][N][=Ring1][=Branch2],2.4253,0.787946452928,2.59811528656885
138549,"C=CCCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
",[C][=C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl],3.6585,0.831401835512,2.33782504137653
162908,"O=C1N(CCc2ccccc2)C[C@H]2C[C@@H](c3cnc(-c4ccccc4)s3)[NH+]3CCC[C@]123
",[O][=C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C@@H1][Branch2][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][NH1+1][C][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][Ring1][Ring1][Branch1],3.3735,0.661021206534,4.94839952300039
22769,"O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2cc(-c3ccccc3)no2)CC1
",[O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][N][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][C],4.264,0.506385540062,2.25377798917646
216501,"CS[C@H](C)C[NH2+][C@@H](C)c1nc2c(s1)CCCC2
",[C][S][C@H1][Branch1][C][C][C][NH2+1][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1],2.3978,0.891233918285,4.54246235760624
236434,"CCOC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)sc(C)c1C
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][=N][S][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][C],4.51718,0.62368159213,2.43513467016874
229072,"COC(=O)[C@H]1CN(c2cc3ccccc3c(=O)[nH]2)C[C@H]1C
",[C][O][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][C@H1][Ring1][S][C],1.7734,0.860975737592,3.32582924300359
93356,"COC(=O)[C@H](C)[C@H](C)[NH2+][C@H](C)c1ccccc1
",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.5086,0.795000566056,3.92196837585319
225299,"Cc1ccnn1CCC(=O)N1CCCC[C@@H]1c1ccnc2cc(C(C)(C)C)nn12
",[C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=N][Ring1][=Branch2],3.67562,0.658590892566,3.34810120069574
62382,"O=C(Nc1cccc(-c2cn3ccsc3n2)c1)[C@H]1COc2ccccc2O1
",[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=C][Ring1][=C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],3.8413,0.570625147873,2.84002960968046
51136,"CC[C@H](C#N)OC(=O)c1cnn(Cc2ccccc2)c1
",[C][C][C@H1][Branch1][Ring1][C][#N][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N],2.39038,0.781824192746,2.76575570841606
87488,"CC(C)CNC(=O)Cc1ccc(NC(=O)c2cnc3c(c2)NC(=O)CO3)cc1
",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2],1.9795,0.711508497075,2.39465058263735
109860,"O=C(C[NH+]1CCCCC1)N1CCC[C@@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1
",[O][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch2][Ring1][=Branch1][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1],0.1047,0.763182518689,4.76509072815238
187237,"COc1cccc(-n2cc(CN3C[C@@]4(CCOC4)CCC3=O)cn2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=C][Branch2][Ring1][Ring1][C][N][C][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][#Branch2][=O][C][=N][Ring1][P][=C][Ring2][Ring1][#Branch1],2.41,0.857029686114,3.51593493333675
151722,"CCCN(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)[C@H]1CCS(=O)(=O)C1
",[C][C][C][N][Branch2][Ring1][=C][C][C][=C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring1][#C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],4.228,0.676406416879,2.97599087891123
230567,"O=C(CNc1ccc(Cl)cc1NC(=O)c1ccco1)Nc1ccccc1
",[O][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2359,0.582239970086,1.92956364330981
218138,"CCOc1ccc(-c2nc(NCc3cccc(OC)c3O)sc2C)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][=C][Branch1][S][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][S][C][=Ring1][S][C][C][=C][Ring2][Ring1][#Branch1],4.84352,0.595595000218,2.16013967657385
141334,"CC(C)n1cc([C@@H](C)[NH2+]CCCC(=O)N2CCc3ccccc3C2)cn1
",[C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][O][C@@H1][Branch1][C][C][NH2+1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=N][Ring2][Ring1][#Branch1],2.4535,0.775493656913,3.65719181194227
230546,"O=C(OCc1cc(=O)oc2cc(O)c(O)cc12)c1nn(-c2ccccc2)c(=O)c2ccccc12
",[O][=C][Branch2][Ring1][#Branch2][O][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][=N][Ring1][Branch2][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],3.2603,0.235376752089,2.4531140028116
25722,"O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CCCN(c3nnc(-n4cccc4)s3)C2)CC1
",[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][P][C][=N][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][Ring1][#Branch2][C][Ring1][S][C][C][Ring2][Ring1][Branch2],2.1228,0.620011276919,3.08194658855388
238875,"CC[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cnn(C(C)C)c1
",[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2],3.4021,0.861888094839,3.18899354529602
218841,"Cc1csc([C@@H](C)NCc2cccc(OC3CCCC3)c2)n1
",[C][C][=C][S][C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][=N][Ring2][Ring1][Branch1],4.62372,0.806500292942,2.69154589925996
55216,"O=C1OCC(c2ccc(Br)s2)=C1c1ccc(F)cc1
",[O][=C][O][C][C][Branch1][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.1173,0.740591063269,2.55399509737067
9807,"COc1ccccc1NC(=O)CNc1cccc(Cl)c1Cl
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],4.0526,0.839946450769,1.75984909631222
38878,"Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(CN3CCOCC3)cc2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch2],3.62664,0.870345195266,2.33581405726452
225327,"CN(C)C(=O)C1CC[NH+](Cc2cccc(C(=O)Nc3ccccc3)c2)CC1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][C][Ring2][Ring1][=Branch1],1.822,0.854011593834,3.03914793986
163871,"O=C(Cc1cccs1)NCCCCN1C(=O)c2ccccc2C1=O
",[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],2.4832,0.620310660816,2.02385487756861
151299,"CCCCOCC(=O)N1CCc2c([nH]c3ccccc23)C1
",[C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N],2.8693,0.852483696611,2.22593164060871
176804,"COc1cc(C[NH+]2C[C@H]3[C@@H](C2)OCCN3C)ccc1OCc1ccccc1
",[C][O][C][=C][C][Branch2][Ring1][C][C][NH1+1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][O][C][C][N][Ring1][#Branch1][C][=C][C][=C][Ring1][P][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3719,0.843346525746,4.01818137339436
29424,"Cc1cc(C)n(-c2cncc(NCC(=O)N(C)CC(F)(F)F)n2)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][=C][N][=C][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][P][N][=Ring2][Ring1][#Branch1],1.71174,0.90226565789,2.82831990458173
218377,"CCN(Cc1cccc(F)c1)C(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
",[C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][C][O][Ring1][#Branch2],3.5245,0.429974936671,2.45379215617
4111,"O[C@@]12CCCC[C@@H]1[C@H](c1ccc(Cl)cc1Cl)[NH2+]CC2
",[O][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][NH2+1][C][C][Ring2][Ring1][C],2.9229,0.814800824903,4.334785854594
73895,"CCS(=O)(=O)CCC[C@@H](CBr)c1ccc(F)cc1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C@@H1][Branch1][Ring1][C][Br][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.5191,0.69725686545,2.85773702124408
54995,"Cc1c(C)c(C)c([C@@H]([NH3+])CO)c(C)c1C
",[C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][#Branch1][C@@H1][Branch1][C][NH3+1][C][O][C][Branch1][C][C][=C][Ring1][=N][C],1.504,0.767352721325,3.68816210065445
16578,"N#Cc1nccnc1Sc1nnnn1C1CC1
",[N][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1],0.82088,0.802351463577,2.87706940758624
143251,"CCOc1ccccc1OC/C([O-])=N/c1nc(-c2ccc(C)cc2)n[nH]1
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][/C][Branch1][C][O-1][=N][/C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N],2.64812,0.519551435236,2.75276364330982
179448,"CC(=O)Nc1cccc(NC(=O)COc2cccc3c2CCC[C@@H]3O)c1
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C@@H1][Ring1][=Branch1][O][=C][Ring2][Ring1][=Branch1],3.0322,0.761566583928,2.52565605310651
21051,"CC(C)Sc1ccc(C(=O)N2CCC(OCCN3C[C@@H](C)O[C@H](C)C3)CC2)cc1
",[C][C][Branch1][C][C][S][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][O][C][C][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2],3.9175,0.604826841983,3.17530598340323
39093,"CC(C)c1nc(CC(=O)N(C2CCC(O)CC2)S(C)(=O)=O)cs1
",[C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][S][Ring2][Ring1][Ring2],1.9007,0.871673411159,2.89188071590187
171274,"O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
",[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][P],3.6135,0.829386476534,2.1035604452774
147006,"COc1ccccc1N(CCC[NH3+])C(=O)N1CCCCC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],1.7395,0.905163513254,2.74725669735525
139830,"CC[NH+](C)CC(=O)NCc1ccccc1Cn1cccn1
",[C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1],0.0822,0.77835007604,3.51698515288999
231701,"Cc1ccc(C[C@@H](C)NC(=O)CSc2nc(C)n[nH]2)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1],2.56946,0.801366415371,3.03155732344029
240402,"C[C@H]([NH3+])[C@H](Sc1ccncc1)c1ccccc1
",[C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][#Branch2][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5454,0.839389210099,3.39650480266119
213330,"O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(OC(F)(F)F)cc1
",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],4.0716,0.710881414751,2.15101705532246
146726,"O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1cccs1
",[O][=C][Branch2][Ring1][=Branch1][N][C][C@H1][C][C@H1][Branch1][C][O][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],0.6962,0.773496213368,4.21632156633317
51270,"O=C(NC(c1cccs1)c1cccs1)c1cccc2cc[nH]c12
",[O][=C][Branch2][Ring1][Ring1][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],4.8103,0.526725622384,2.44175085894668
740,"CCc1ccc(/C=C(\C#N)C(N)=O)s1
",[C][C][C][=C][C][=C][Branch1][N][/C][=C][Branch1][Ring1][\C][#N][C][Branch1][C][N][=O][S][Ring1][N],1.70278,0.608641728564,2.67327694196744
141518,"O=C(NC(=S)N1CCCC[C@H]1c1cccnc1)c1cccnc1
",[O][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],2.7185,0.855958349656,2.70336729854302
115415,"CC(=O)N[C@@H](CC(=O)NC1CCC(O)CC1)c1ccc(C)cc1
",[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.98202,0.780733480687,2.55260221889319
185039,"Cn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccncc1
",[C][N][C][Branch2][Ring1][C][S][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][N][=C][Ring2][Ring1][C][C][=C][C][=N][C][=C][Ring1][=Branch1],1.7318,0.521055163875,2.40827526146642
120621,"COc1ccc(-c2nc3c(s2)CN(S(=O)(=O)c2ccc(Br)cc2)CC3)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2],4.3282,0.551853189935,2.24210218561424
25419,"CCOc1ccccc1[C@@H](C)[NH2+]Cc1cc(F)cc(OC)c1
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][NH2+1][C][C][=C][C][Branch1][C][F][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],3.0576,0.843107689332,3.28425794175376
237988,"O=C([O-])[C@H]1CC2=c3ccccc3=[NH+][C@H]2[C@@H](c2ccccc2)N1
",[O][=C][Branch1][C][O-1][C@H1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@H1][Ring1][=Branch2][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1],-2.2272,0.698553764801,4.67620858556393
173708,"COc1cc(C[NH2+]C2CC2)cc(Cl)c1OC[C@@H]1CCCO1
",[C][O][C][=C][C][Branch1][Branch2][C][NH2+1][C][C][C][Ring1][Ring1][=C][C][Branch1][C][Cl][=C][Ring1][N][O][C][C@@H1][C][C][C][O][Ring1][Branch1],2.1322,0.841757786108,3.63716515288999
81109,"Cc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2C)cc1
",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=S][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Branch1],5.13114,0.719470059958,1.82447104949445
56929,"N#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1cc(C[NH+]2CCOCC2)cs1
",[N][#C][C][=C][Branch1][C][N][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][N][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][S][Ring1][N],1.08698,0.762038691728,4.37866671422917
88041,"C[C@H](NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1cccc(Cl)c1
",[C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.4627,0.748604401877,2.32324943729979
245417,"Cc1ccc(C)n1CCN1CCN(S(=O)(=O)c2cnn(C)c2)CC1
",[C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][N][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][#C],0.84494,0.813604998206,2.47909227586143
127626,"Cc1cc(C)c2c(C)c(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)oc2c1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2],4.32976,0.679603179408,2.92104380198815
159341,"C[C@H](Nc1ncnc2c1CCCCC2)c1ccccc1F
",[C][C@H1][Branch1][P][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.0577,0.83260509483,2.69267708227208
226068,"Cc1noc(C2CCN(C(=O)N[C@@H](C)COc3ccc(F)cc3)CC2)n1
",[C][C][=N][O][C][Branch2][Ring2][Ring1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=Branch2],2.87362,0.877732464113,2.76289680154726
204191,"CCNC(=O)C[C@@H](C[NH3+])N1CCO[C@H]2CCCC[C@@H]21
",[C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][Ring1][C][NH3+1][N][C][C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2],-0.2335,0.749026069436,4.1170576494658
153957,"C[C@H]1CCC[C@@H]([NH+](C)C[C@H](O)COCc2ccc3c(c2)OCO3)C1
",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][N][NH1+1][Branch1][C][C][C][C@H1][Branch1][C][O][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][#Branch1],1.3862,0.798387971735,4.3732166895924
246581,"Cc1cccc([N+](=O)[O-])c1NC(=O)COc1ccc(F)cc1Br
",[C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br],3.82232,0.609349182838,2.01772438835845
239005,"C[C@H](NC(=O)c1ccc(CNC(=O)OC(C)(C)C)o1)c1cccc(C#N)c1
",[C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],3.66698,0.814152005867,2.72340574793409
10002,"C[C@H]1CN(CCn2cc[nH+]c2)CC[C@@H]1[NH3+]
",[C][C@H1][C][N][Branch1][#Branch2][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][C@@H1][Ring1][=N][NH3+1],-0.7455,0.732908723422,5.39622229796853
114307,"COCCn1c(C)cc(/C=C(/C#N)C(=O)N2CCCC[C@@H]2C)c1C
",[C][O][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C],3.05932,0.608863786307,3.04227573504924
202409,"Cc1nn(C(C)C)c(C)c1NC(=O)[C@H]1CCCN(c2ncccn2)C1
",[C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N],2.72594,0.919875797744,2.86494617522787
187002,"CCN1/C(=N/C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21
",[C][C][N][/C][=Branch1][=C][=N][/C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O-1][S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][Ring2][Ring1][Ring1],-0.9765,0.668262735341,4.13526576259462
246105,"CC[C@H]1COCCN1Cc1cc(F)cc(Br)c1
",[C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2],3.199,0.837312254998,2.78061772968299
30292,"Cc1ccc(N2C(=O)C[C@H](Sc3ccccc3C(=O)[O-])C2=O)cc1
",[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C@H1][Branch1][#C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1],1.78272,0.798782537313,2.96258983587379
168749,"CC[C@H](C)CS(=O)(=O)Cc1nc(-c2ccco2)no1
",[C][C][C@H1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2],2.2905,0.809964727972,3.14620310297798
18980,"CC1(C)C[C@@H]2C[C@@](C)(CN2c2ncnc(NNC(=O)c3ccccc3F)c2N)C1
",[C][C][Branch1][C][C][C][C@@H1][C][C@@][Branch1][C][C][Branch2][Ring1][#C][C][N][Ring1][=Branch1][C][=N][C][=N][C][Branch1][S][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][P][N][C][Ring2][Ring1][N],3.3598,0.670783509088,4.16418190040303
192095,"CCC[C@@H](C)N1C[C@@H](C(=O)NC2(C(N)=O)CCCC2)CC1=O
",[C][C][C][C@@H1][Branch1][C][C][N][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][Branch2][C][C][Ring1][S][=O],0.9378,0.775721183705,3.36590740218321
181946,"COc1ccc(C(=O)Nc2c(O)cccc2F)cc1OC(F)F
",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][P][O][C][Branch1][C][F][F],3.3936,0.809867113522,2.0675727400068
30452,"Cc1cc(NC(=O)[C@H](C[NH3+])CC(C)C)ccc1Br
",[C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][NH3+1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][S][Br],2.60022,0.859839249202,3.15737138152666
233685,"CN(C)c1ncccc1NC(=O)c1ccc(NC(=O)c2ccco2)s1
",[C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][=N],3.3067,0.719406112371,2.43475264462735
144382,"CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CC[NH+](CC(N)=O)C3)cc2N1
",[C][C][Branch1][C][C][C@@H1][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][Branch1][S][C@H1][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring1][=C][N][Ring2][Ring1][=Branch1],0.6842,0.752272437962,5.5553271245333
213849,"C[C@@H]1OCC[C@@H]1C(=O)N1CC(C)(O)C1
",[C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][Ring1][=Branch1],0.0046,0.665186636321,3.70905471384868
201424,"CCCS(=O)(=O)[N-]c1ccc(Nc2nccn(CC)c2=O)cc1
",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch1][#C][N][C][=N][C][=C][N][Branch1][Ring1][C][C][C][Ring1][Branch2][=O][C][=C][Ring1][S],2.7518,0.834651042242,3.36094025374306
203647,"C(=N/Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1)\c1cccnc1
",[C][=Branch2][Ring1][S][=N][/N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][C][\C][=C][C][=C][N][=C][Ring1][=Branch1],3.0564,0.509523376748,2.34467809859016
194124,"CCc1ccccc1NC(=O)CNC(=O)N[C@H](c1ccc(Cl)cc1)C1CC1
",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1],4.2914,0.637553599128,2.50938955907317
232513,"O=C(CCCC[C@H]1CCSS1)N[C@@H]1CCS(=O)(=O)C1
",[O][=C][Branch1][N][C][C][C][C][C@H1][C][C][S][S][Ring1][Branch1][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.0038,0.601269758521,3.53659375775174
7669,"CC[NH+](Cc1ccccc1NC(C)=O)[C@@H]1CCN(c2ccccc2)C1=O
",[C][C][NH1+1][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],1.8553,0.839186919482,3.72528968830627
61967,"CCOc1ccc(N2C(=O)[C@@H]3CC4=c5ccccc5=[NH+][C@H]4[C@@H](c4ccccc4)N3C2=O)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@H1][Ring1][=Branch2][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C],1.3008,0.632079075231,4.0783856487753
185999,"COc1cccc(C(=O)[C@@H]2CCC[NH+](Cc3nc(-c4cccs4)oc3C)C2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=Ring1][#Branch2][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2],3.39792,0.635117956255,4.01691047854801
103901,"CCO[C@@H]1C[C@@H]1C(=O)NCc1ccc(OC)c(F)c1
",[C][C][O][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2],1.8755,0.861134662548,2.8844490552844
82142,"Cc1ccc(C(C)C)c2c1[C@@H]([NH2+][C@@H]1CCCN(c3cccnn3)C1)CCO2
",[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][NH2+1][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][N][C][C][O][Ring2][Ring1][Ring1],2.96442,0.893990516637,4.23560272872797
30377,"Clc1ccc2c(N3CC[NH+](Cc4csc5ccccc45)CC3)ncnc2c1
",[Cl][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][NH1+1][Branch1][#C][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S][=N][C][=N][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],3.403,0.565315055043,3.35501307722264
239811,"O=C(C[NH+]1CCCCC1)N[C@H]1CC(=O)N(Cc2cccc(F)c2)C1
",[O][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C],0.1116,0.824578167117,3.83014724614684
75630,"CCC1(CC)CCN(C(=O)NC(=O)CCl)C1
",[C][C][C][Branch1][Ring1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Cl][C][Ring1][=C],1.9735,0.778636744476,2.79555563098339
46431,"Cc1cc(C)cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)c1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][=C][Ring2][Ring1][=Branch2],4.49784,0.561693246293,2.05996487407904
237597,"C[C@H](C[NH2+]C1CCCC1)[NH+]1CCC(C)(C)C1
",[C][C@H1][Branch1][#Branch2][C][NH2+1][C][C][C][C][C][Ring1][Branch1][NH1+1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1],0.1957,0.700293087122,5.8170548280371
69198,"O=C(CSc1ncn[nH]1)N1CCc2ccccc2C1
",[O][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],1.4817,0.869695870808,2.27443548198605
98978,"O=C(NCc1ccncc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
",[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],2.9649,0.663535065072,1.94926917453908
214380,"C/C=C/C[NH+](CCC)CC1CC[NH2+]CC1
",[C][/C][=C][/C][NH1+1][Branch1][Ring2][C][C][C][C][C][C][C][NH2+1][C][C][Ring1][=Branch1],-0.1692,0.589054940686,6.06429522371254
146748,"CSc1nccc(NC[C@@H]2CCCC[NH2+]2)n1
",[C][S][C][=N][C][=C][C][Branch1][O][N][C][C@@H1][C][C][C][C][NH2+1][Ring1][=Branch1][=N][Ring1][=C],0.7263,0.610838915293,4.2867818245001
129369,"C[C@H]1C[C@@H]1C(=O)NCCC1CCCCC1
",[C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1],2.729,0.75379774367,2.70738232863554
82584,"Cc1ccc(C(=O)N2CCCCC[C@H]2c2ccco2)c(C)n1
",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Branch1],4.04894,0.809400813877,2.67461983469952
137306,"COc1ccc(NC(=O)/C(C#N)=C/c2cccc(O)c2)cc1Cl
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][Cl],3.59988,0.646622878257,2.09460347489691
248601,"O=C(NCc1ccc(Cl)nc1)c1c[nH]nc1-c1ccccc1
",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0551,0.718939801078,2.39552119372522
18165,"C[C@H]1C[C@H](NC(=O)Cn2ccnc2)CN1c1ccccc1
",[C][C@H1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6667,0.936493105604,3.04252777892169
177121,"C[C@H]1CCC[C@@]1(O)C1(C#N)CCCCC1
",[C][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][C][O][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2],3.01158,0.71033698013,3.98106364731685
109817,"CCOC(=O)CS[C@H]1CC(=O)N(c2ccc(O)cc2C)C1=O
",[C][C][O][C][=Branch1][C][=O][C][S][C@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=O],1.62882,0.660395813734,2.85564258195227
236141,"O=C(NC1CC[NH+](Cc2ccc(F)c(F)c2)CC1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
",[O][=C][Branch2][Ring1][O][N][C][C][C][NH1+1][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][#C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2.8357,0.668041974326,4.99263988152505
241592,"O=C(c1ccc(F)cc1Br)N1CCO[C@H](c2ccc(F)cc2)C1
",[O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N],3.941,0.761026021494,2.54802556578668
198831,"C[C@@H]1c2cccn2CCN1S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
",[C][C@@H1][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C],1.6985,0.712461942031,3.10434758558676
187128,"Cc1cccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)NC2=S)c1
",[C][C][=C][C][=C][C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][C][Ring1][P][=S][=C][Ring2][Ring1][Branch2],3.44192,0.764232808066,3.17608808636021
87536,"Cc1c(Cl)ccc2sc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)nc12
",[C][C][=C][Branch1][C][Cl][C][=C][C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=N][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][C],2.86822,0.870988260625,2.76764146931497
26813,"C[C@H]1CCc2c(sc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2C(N)=O)C1
",[C][C@H1][C][C][C][=C][Branch2][Ring2][#Branch1][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][Branch1][C][N][=O][C][Ring2][Ring1][#Branch2],4.1718,0.78240493195,2.73513568556403
61465,"CCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCC2
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][S][C][=C][Ring2][Ring1][Branch2][C][C][C][Ring1][Branch1],2.99512,0.634132781346,2.35782328085748
75166,"C/C=C(/C)C(=O)O[C@@H]1CCC[C@H]1n1cccn1
",[C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][O][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=C][C][=N][Ring1][Branch1],2.4861,0.59529508905,3.58023543452932
98693,"CCCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)C2)c1
",[C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][S],1.8922,0.8986843872,2.40333480037673
233703,"C[C@H](CCc1ccccc1)CC(=O)N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F
",[C][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],4.2581,0.788674252027,3.23732522108565
34999,"CC[C@@H](C)C(=O)N1CCC[C@H](C(=O)Nc2nc(-c3ccc(C)s3)c(C)s2)C1
",[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Branch1][C][C][S][Ring1][N][C][Ring2][Ring1][Branch1],4.71164,0.748669912988,3.23450862221909
121670,"C[C@H]1CN(Cc2ccc(O)c(N)c2)C[C@H](C)O1
",[C][C@H1][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][N][=C][Ring1][Branch2][C][C@H1][Branch1][C][C][O][Ring1][S],1.5836,0.609844917411,2.92593758264716
112714,"Cc1ccccc1-c1cccc(C[NH+]2CCC[C@@H](c3ccn[nH]3)C2)c1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][NH1+1][C][C][C][C@@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][=C][Ring2][Ring1][C],3.34762,0.740589920168,4.04438586329368
208629,"O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
",[O][=C][Branch1][S][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring1][P],3.0413,0.796263118163,3.18039789205825
207209,"Cc1noc([C@H](C)OC(=O)[C@@H]2C[C@@H]2C)n1
",[C][C][=N][O][C][Branch1][S][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=N][Ring1][=C],1.63822,0.715353619124,3.50175733756571
177983,"CCOC(=O)c1cccc(OC(=O)C[C@@H]2C=CCC2)c1
",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][Ring1][Branch1][=C][Ring1][#C],3.125,0.463864826924,2.66700105254561
195973,"Cc1nc2n(n1)[C@H](c1ccc3c(c1)OCCCO3)C1=C(C[C@@H](c3ccco3)CC1=O)N2
",[C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@H1][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][Branch1][P][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][O][=O][N][Ring2][Ring1][N],3.75652,0.657702958116,3.80110828114323
145700,"C[NH+]1CCCC[C@@H]1C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
",[C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],0.2547,0.65422357702,4.20094032040696
158228,"COCCN(C(=O)[C@H]1CC[NH2+][C@@H]1C)[C@@H](C)C1CC1
",[C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][NH2+1][C@@H1][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1],0.2317,0.756507109584,4.62551984098605
31210,"CS[C@H](CO)[C@H](C)NC(=O)N[C@@H](C)c1ccc(-c2cncnc2)cc1
",[C][S][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N],2.6162,0.704324845673,3.56479605933404
26251,"O=C(CCc1ccc(O)cc1)N/N=C\c1cc(Cl)cc(Cl)c1O
",[O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][/N][=C][\C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O],3.4875,0.555918811035,2.21333208066614
1923,"COc1ccc2nc(-c3ccc(Cl)c(NC(=O)NCc4ccccc4)c3)cn2n1
",[C][O][C][C][=C][C][=N][C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][=C][N][Ring2][Ring1][#Branch1][N][=Ring2][Ring1][O],4.38,0.49233483076,2.28156766877397
205272,"Cn1ccnc1-c1nccn1C(c1ccccc1)c1ccccc1
",[C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.9213,0.553016907821,2.32106682349164
173964,"Cc1ccc(CNC(=O)CSc2nnc3n(CC(C)C)c(=O)c4sccc4n23)cc1
",[C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Ring1][P][Ring1][=C][C][=C][Ring2][Ring1][=N],3.47862,0.434489191701,2.49262498296443
103611,"O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CNc1ccccc1C(F)(F)F
",[O][=C][C@H1][C@@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],2.8819,0.676661668877,4.28901013857228
19314,"Cc1n[nH]c(C)c1NC(=O)NC1(c2ccc(F)cc2F)CCOCC1
",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C],3.13214,0.785066412417,2.7946907966162
144947,"COCc1cc([N+](=O)[O-])ccc1NCc1ccc2c(c1)OCCCO2
",[C][O][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],3.5146,0.623050823006,2.28783392848434
103709,"COc1ccccc1NC(=O)COc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][=C][Ring2][Ring1][C],4.5688,0.451499296117,1.99940985744855
209754,"Cc1nonc1CN(C)C(=O)c1cc(-c2cccs2)nn1C
",[C][C][=N][O][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C],2.11222,0.739209454773,2.71520425048701
78979,"CC/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(C)cc1
",[C][C][/C][=Branch2][Ring1][Ring2][=N][\N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],4.02902,0.633790411059,2.8219419298584
162474,"CC(C)c1cccc2c1OCC[C@@H]2[NH2+]C[C@]1(O)CCOC1
",[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C@@H1][Ring1][=Branch1][NH2+1][C][C@][Branch1][C][O][C][C][O][C][Ring1][=Branch1],1.3484,0.890188247432,4.38838997312093
2774,"CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)NCC(F)(F)F)C1
",[C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring1],1.8629,0.834114823195,2.82738132945483
85643,"CC(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1Cl
",[C][C][=Branch1][C][=O][N][/N][=C][Branch1][C][\C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],2.834,0.658341785845,2.19398016524397
77755,"C[C@H](NC(=O)COc1cccc2c1OC(C)(C)C2)C1CC1
",[C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1],2.6936,0.902398545437,2.79519470196161
163221,"COCCOc1ncccc1C(=O)Nc1c(F)cc(F)cc1F
",[C][O][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],2.7764,0.824577239044,2.18027871528153
174250,"COc1cccc2cc(C(=O)C3=C([O-])C(=O)N(c4cc(C)on4)[C@H]3c3ccc(F)cc3)oc12
",[C][O][C][=C][C][=C][C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C@H1][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][#C][=Ring2][Ring1][O],3.46212,0.421862280641,3.34008357041177
62891,"C[C@H](O)[C@@H]1CCCC[NH+]1Cc1coc(-c2ccc(S(C)(=O)=O)cc2)n1
",[C][C@H1][Branch1][C][O][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring1][#C],1.0633,0.83892177792,4.39258045493844
34265,"C=CCN(C(=O)[C@H](CC)c1ccccc1)c1nnc(-c2ccncc2)s1
",[C][=C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O],4.3129,0.561876550485,2.98532640653687
235885,"Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2N)c1
",[C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][O],3.71692,0.483381171927,2.17551937898219
30008,"O=C(C[C@@H]1CCCc2ccccc2[C@@H]1O)NCCO
",[O][=C][Branch2][Ring1][C][C][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][O][N][C][C][O],1.1711,0.723161374631,2.91717324493123
69312,"C[C@]1([C@@H](O)Cc2cccs2)CCCO1
",[C][C@][Branch1][=N][C@@H1][Branch1][C][O][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][O][Ring1][=N],2.2206,0.834379919279,3.73954001530398
194493,"Nc1c(S(=O)(=O)c2ccccc2)cnn1S(=O)(=O)c1ccc(Cl)cc1
",[N][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.1885,0.723801659125,2.36237631978868
187465,"CC(=O)N[C@H](c1ccccn1)C1CC[NH+](Cc2cccc(OC(C)C)c2)CC1
",[C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][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][C][Ring1][P],2.5411,0.77240086625,3.8615136925051
215635,"O=C(CCN1CCCC1=O)NCC[C@@H](O)c1ccccc1
",[O][=C][Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.2388,0.802959433088,2.48592207596691
238819,"Cc1cc(C)n(Cc2nnc(C)n2C2CC2)n1
",[C][C][C][=C][Branch1][C][C][N][Branch1][P][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][=Ring1][S],1.78306,0.814527524614,2.48194743290439
179775,"CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)[C@@H]1COc3ccccc3O1)C2
",[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][=Branch1][O][=C][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][#Branch1],3.111,0.663746850453,3.37676928993827
245768,"Cc1nc(C(C)(C)C)sc1[C@H](C)[NH2+][C@H](CO)C(C)C
",[C][C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][C][=Ring1][=Branch2][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][Ring1][C][O][C][Branch1][C][C][C],2.39032,0.872913153289,4.51274619103275
202507,"C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)NC1CCCCC1
",[C][C@H1][Branch2][Ring2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][=O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],3.07,0.557597301544,2.73076149480148
35975,"CS(=O)(=O)NC1CCC([NH2+][C@H]2CCCc3ccccc32)CC1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][S][NH2+1][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][P],1.4878,0.890246573732,3.7597429116226
95183,"COc1cc(/C=C/C(=O)N(C)CCOc2ccc(Cl)cc2)cc2c1OCCO2
",[C][O][C][=C][C][Branch2][Ring1][=Branch2][/C][=C][/C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1],3.6704,0.642242472261,2.36580716004728
49300,"CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3cc(Cl)ccc3OC)c2)nn1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C][N][=N][Ring2][Ring1][Branch2],3.8515,0.615896517366,2.24024611810242
221589,"Cc1ccccc1-n1ccnc1SC[C@@H](O)CN1CCOCC1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][S][C][C@@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1],1.96592,0.823731959365,2.7801369885545
48337,"O=C(NCCSc1ccccc1)NCCC(=O)N1CCCC1
",[O][=C][Branch1][=N][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],2.0904,0.599503887495,1.9876459533406
185482,"CCc1[nH+]c(C)cn1Cc1nc(-c2ccc3c(c2)OCO3)no1
",[C][C][C][=NH1+1][C][Branch1][C][C][=C][N][Ring1][=Branch1][C][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][O][Ring1][=C],2.00002,0.739844830041,3.32112875115983
210842,"CC(C)Cn1nccc1NC(=O)C[C@@H]1C=CCC1
",[C][C][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][Ring1][Branch1],2.8339,0.807573948057,3.07526962813299
48905,"C[C@@H]1CCCN(C(=O)NCC(C)(C)c2ccncc2)CC1
",[C][C@@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],3.1908,0.914862885229,2.71543248013901
191345,"Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc1n2CCN1c1ccccc1
",[C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring1][S][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7501,0.520722716091,2.30196093634977
172615,"CC(=O)c1ccc(-c2ccc(/C=N/[NH+]=C3/CCCCCN3)o2)cc1
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][/C][=N][/NH1+1][=C][/C][C][C][C][C][N][Ring1][#Branch1][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1],2.1258,0.516099686318,3.20614796882518
48762,"COc1cc(C(=O)N2Cc3cc4ccccc4nc3[C@@H]2C)cc(OC)c1OC
",[C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C@@H1][Ring1][=N][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],3.9776,0.663381461708,2.83107556202798
207118,"Cc1cc(C)cc(NC(=O)CNc2cc3c(cc2Cl)NC(=O)CO3)c1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C][O][Ring1][#Branch2][=C][Ring2][Ring1][Branch2],3.33834,0.767524027354,2.34046771969313
149222,"Cc1cccc(N2CCN(c3ncnc(NCCCN4CCOCC4)c3N)CC2)c1C
",[C][C][=C][C][=C][C][Branch2][Ring2][Ring2][N][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=N][C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][N][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N][C],2.13644,0.65555541176,2.4334960112947
183445,"Cn1ncc(N2CCO[C@@H](CCNc3nnc(C4CC4)o3)C2)cc1=O
",[C][N][N][=C][C][Branch2][Ring1][=N][N][C][C][O][C@@H1][Branch2][Ring1][C][C][C][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][Ring1][P][=C][C][Ring2][Ring1][#Branch1][=O],0.7481,0.831847503886,3.39994276863446
14777,"COc1ccc(CCNC(=O)c2cc(-c3ccco3)on2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C],2.9243,0.704068965703,2.14183392848433
11861,"O=C(C[NH+](Cc1ccco1)[C@H]1CCS(=O)(=O)C1)Nc1ccc(Br)cc1F
",[O][=C][Branch2][Ring1][#Branch2][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F],1.3919,0.710709693813,4.1683723015834
210791,"C[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2S1
",[C][C@@H1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1],5.2381,0.733452615744,2.72984012290019
92698,"CCC[NH+]1CC[C@H](CNC(=O)Nc2cc(-c3ccccc3)nn2C(C)C)C1
",[C][C][C][NH1+1][C][C][C@H1][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2],2.5673,0.699838223843,4.11303291392738
98506,"NC(=O)c1ccc(Oc2cccc(C(=O)[O-])c2)nc1
",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][=C][Ring1][S],0.3363,0.868741221027,2.4376146909846
39159,"COc1ccc(-c2cc3nc(C)c(C)c(NCCN4CCOCC4)n3n2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][P][N][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],2.76584,0.704401105559,2.4392331856883
131283,"Cc1ccc(C[NH+]2CCC(CNC(=O)Nc3cccc(Br)c3)CC2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][S][C][NH1+1][C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],3.37412,0.673366586541,3.12797410484828
106680,"CCc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1
",[C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][N][C][Ring1][#Branch1][=C][C][=C][C][Ring1][=Branch1][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=C],3.2027,0.743734518213,4.02444500615419
150933,"CCc1cnc(C[NH+](C2CC2)[C@H](C)C2CC2)o1
",[C][C][C][=C][N][=C][Branch2][Ring1][Ring1][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][O][Ring1][#C],1.5828,0.818554938769,4.76689863011034
222939,"COC(=O)[C@@H](NC(=O)Cc1ccc(C)o1)c1ccc(Cl)c(F)c1
",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2],2.95352,0.842350178715,2.78186042631077
218932,"C[NH2+]Cc1cc(F)c(O[C@H]2CCCC[C@H]2O)c(F)c1
",[C][NH2+1][C][C][=C][C][Branch1][C][F][=C][Branch1][O][O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][Branch1][C][F][=C][Ring1][S],1.3403,0.878181641522,4.03607547037874
48061,"Cc1ccc(NCc2ccccc2Br)c(C)n1
",[C][C][=C][C][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Branch1][C][C][=N][Ring1][S],4.07304,0.887547647318,2.00594735107133
79874,"CCOc1ccc(NC(=O)CN2CCCCCCC2=O)c(C(F)(F)F)c1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][C][Ring1][Branch2][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch1],3.8353,0.827779769541,2.14792179715597
246144,"CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OC[C@H]1CCCO1
",[C][C][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][O][C][C@H1][C][C][C][O][Ring1][Branch1],2.8166,0.804001275507,2.75151391412414
163381,"CCOc1ccc(NC(=O)[C@H]2C=C[C@@H]([NH3+])C2)cc1CO
",[C][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][=C][C@@H1][Branch1][C][NH3+1][C][Ring1][=Branch1][C][=C][Ring1][#C][C][O],0.7027,0.704621351657,3.75889577445383
97745,"CCc1cc(=O)oc2cc(O[C@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12
",[C][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][C][C][C][C][C@@H1][Ring1][#Branch1][C][Ring1][O][=C][C][=C][Ring2][Ring1][O][Ring2][Ring1][=Branch1],3.2763,0.785011448291,3.5227224704894
164485,"CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
",[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C],1.265,0.64739248804,2.04381672588702
202579,"CCn1cc[nH+]c1CN1CCN(Cc2ncc(C(C)(C)C)o2)C[C@@H]1C
",[C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][N][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][C@@H1][Ring1][S][C],2.3139,0.83485050114,4.10068771368941
166879,"Cc1ccn(-c2cnc(Br)cn2)n1
",[C][C][C][=C][N][Branch1][N][C][=C][N][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][N][=Ring1][N],1.73322,0.766466783997,2.73985347142255
205751,"CCC[NH+]1CCC(N(C)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
",[C][C][C][NH1+1][C][C][C][Branch2][Ring1][O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2],1.3849,0.857130533023,4.21729119554154
155628,"COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)Nc2ccccc2)CC1
",[C][O][C][=Branch1][C][=O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],3.4038,0.800233181155,2.41266719459554
14603,"CC[NH+](CC)CCn1/c(=N/C(=O)C2CCCC2)[nH]c2ccccc21
",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][/C][=Branch1][=N][=N][/C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],1.5116,0.837182137193,3.72490705148166
180248,"Cc1cccc(C[NH+](C)C[C@]2(C(=O)[O-])CCOC2)n1
",[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][Ring1][Branch2][=N][Ring2][Ring1][C],-1.43868,0.748507999387,4.71991349650356
199120,"COCc1c(C(=O)NCc2ccccc2Cl)nnn1-c1cccc(C)c1
",[C][O][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=N][N][Ring1][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],3.30552,0.709738455917,2.19563260796678
135616,"C/C(=C\c1ccccc1[N+](=O)[O-])C[NH2+]C(C)C
",[C][/C][=Branch1][#C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][NH2+1][C][Branch1][C][C][C],1.9699,0.629638164702,3.30199300324524
48451,"CN(C)NC(=O)c1ccsc1NC(=O)Cc1ccccc1
",[C][N][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1357,0.834996613074,2.15113905719879
182051,"COc1cccc(OCc2ccc(C(N)=O)cc2N)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][=C][Ring2][Ring1][C],1.9553,0.818837649371,1.85660508110572
161584,"Cc1ccccc1[C@H]1Nc2ccc(S(N)(=O)=O)cc2[C@@H]2C=CC[C@@H]12
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C@@H1][C][=C][C][C@@H1][Ring1][P][Ring1][Branch1],3.46892,0.804533775152,3.3568382670957
165341,"CCc1cccc2c(CCNC(=O)Cc3ccc(C)c(O)c3)c[nH]c12
",[C][C][C][=C][C][=C][C][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2][=C][NH1][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1],3.64572,0.626285213734,2.23839858178878
10337,"C[C@H]([NH2+]C1CCC(O)CC1)c1ccccc1O
",[C][C@H1][Branch1][=N][NH2+1][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],1.3201,0.749383048768,3.8409475373753
228233,"COCc1csc(NC(=O)NC[C@@](C)(O)c2ccc(F)cc2)n1
",[C][O][C][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2],2.4578,0.754407070484,2.81940894966242
57926,"Fc1cc(Oc2ncnc3c2CCCCC3)ccc1Br
",[F][C][=C][C][Branch1][P][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Br],4.4394,0.727464262095,2.38416460175749
142746,"Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1NCc1ccc(C#N)cc1
",[C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],3.5077,0.839020044013,2.14573698278298
162941,"CC(C)(CNC(=O)NC[C@@H]1CC=CCC1)NC(=O)OC(C)(C)C
",[C][C][Branch1][C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],2.9452,0.673718839055,3.13987783148624
101087,"CCc1nn(C)c(OC)c1CN1CCC[NH+](CC2CCCCC2)CC1
",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C],1.662,0.855301920973,4.10699853786523
65939,"O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1ccc(C2SCCCS2)cc1
",[O][=C][Branch2][Ring1][Branch1][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][S][C][C][C][S][Ring1][=Branch1][C][=C][Ring1][N],3.7051,0.736435218649,3.84885964245876
200835,"CN(Cc1nnc(C2CC2)n1C)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1
",[C][N][Branch1][P][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2],-0.1005,0.820248581123,4.27995601577249
232069,"COc1ccc(CC(=O)NCC2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][N][O][C],3.6611,0.595039367028,2.20219318052303
109649,"CC[NH2+][C@@H](C(OC)OC)[C@H]1CCOC2(CCC2)C1
",[C][C][NH2+1][C@@H1][Branch1][Branch2][C][Branch1][Ring1][O][C][O][C][C@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2],0.9065,0.731066551817,5.11952115729234
219299,"C[NH2+][C@H](Cc1ccncc1)[C@@H]1CCOC2(CCSCC2)C1
",[C][NH2+1][C@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][C][C][O][C][Branch1][Branch2][C][C][S][C][C][Ring1][=Branch1][C][Ring1][O],1.8783,0.928761315661,4.89417984304774
31882,"Cc1c(C(=O)NCC(F)(F)F)cccc1[N+](=O)[O-]
",[C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],2.19532,0.671961507036,2.05355061420795
72663,"Cn1c(=O)oc2cc([C@H](Br)C3C(C)(C)C3(C)C)ccc21
",[C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][Br][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1],4.2497,0.736549833955,3.26510229826346
185787,"CN1CCO[C@@H](CNC(=O)CC[C@H]([NH3+])c2ccccc2)C1
",[C][N][C][C][O][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2],0.1966,0.806346017254,3.5145684346594
168629,"CCCCCC(=O)Nc1cccc(-c2nn3c(CC)nnc3s2)c1
",[C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][=N][N][C][Branch1][Ring1][C][C][=N][N][=C][Ring1][#Branch1][S][Ring1][#Branch2][=C][Ring1][S],3.934,0.637462546733,2.26670036251845
23332,"CCCOc1cc(N2CCN(C(=O)C(C)C)CC2)nc(C)n1
",[C][C][C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O][=N][C][Branch1][C][C][=N][Ring2][Ring1][C],1.87842,0.836333018662,2.28902827521954
202279,"CC[C@@H](CC#N)N[C@@H]1CC[NH2+]C1
",[C][C][C@@H1][Branch1][Ring2][C][C][#N][N][C@@H1][C][C][NH2+1][C][Ring1][Branch1],-0.39602,0.622428227606,5.17232709961696
151359,"O=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc12)[C@H]1CC(=O)N(CC2CC2)C1
",[O][=C][Branch2][Ring1][=Branch1][N][C][=N][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2][C@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2],1.6681,0.63677361474,2.98322397742567
194962,"CCCC[C@H](C)n1c([C@H](C)Cl)nc2c(CCC)nn(C)c21
",[C][C][C][C][C@H1][Branch1][C][C][N][C][Branch1][=Branch1][C@H1][Branch1][C][C][Cl][=N][C][C][Branch1][Ring2][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch2][Ring1][#C],4.7733,0.659851801536,3.72521556016547
19535,"CN(C)C(=O)C[NH+]1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1+1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring2],0.2963,0.877525747919,3.72063526308572
8390,"O=C(Nc1ccc2c(c1)OCCCO2)c1ccc([N+](=O)[O-])o1
",[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],2.6014,0.688186235115,2.22753434619775
172856,"CC1(C)C(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)C1(C)C
",[C][C][Branch1][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][#C][C][Ring2][Ring1][Branch1][Branch1][C][C][C],1.5113,0.919645570668,2.39148280399002
148899,"Cc1ncsc1[C@H](C)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1
",[C][C][N][=C][S][C][=Ring1][Branch1][C@H1][Branch1][C][C][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.57752,0.854758452596,3.37093822380935
240138,"CCOc1cc(C#N)ccc1OC(=O)Cc1cn2ccsc2n1
",[C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2],2.81428,0.528334230201,2.53414956318363
170531,"CCOC(=O)[C@H]1CCCN(c2ncnc(N3CCOCC3)c2N)C1
",[C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][N][C][Ring2][Ring1][Ring1],0.6749,0.817065605928,2.83780744681573
158811,"COc1cccc(OC)c1C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
",[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][C][Ring2][Ring1][C],3.7853,0.585806546616,2.11919286562944
172120,"Cc1cc(NC(=O)C(=O)N[C@H](C)[C@@H]2CCCO2)ccc1OC(C)C
",[C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][C],2.40442,0.81105081541,3.00758740842703
141406,"CC(C)[NH+](Cc1cc(F)ccc1Br)C1CCOCC1
",[C][C][Branch1][C][C][NH1+1][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C][C][C][O][C][C][Ring1][=Branch1],2.5605,0.893427726717,4.0106472248938
196293,"CC(C)C[C@H]1NC(=O)OC1(c1ccccc1)c1ccccc1
",[C][C][Branch1][C][C][C][C@H1][N][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.0847,0.888173716587,2.98942642810612
117849,"CNc1ncnc2c1[nH]c1ccccc12
",[C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.1528,0.631741565735,2.23454255936336
121842,"CCCCNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
",[C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C],1.7054,0.498952853609,2.14874766215316
5437,"CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S
",[C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=C][=C][/C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][O][N][C][C][C][C][Ring1][Branch1][S][C][Ring2][Ring1][#Branch1][=S],2.3867,0.585252250485,2.72589752846691
91016,"CN(c1ccc(C(=O)[O-])cc1[N+](=O)[O-])C1CC1
",[C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][C][C][Ring1][Ring1],0.5569,0.572557303256,2.81033119722517
153207,"C[C@H](NC(=O)N(C)C1CCC1)c1ccc(N2CCOCC2)cc1
",[C][C@H1][Branch1][S][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N],2.7781,0.923113098625,2.5704350332423
198435,"Cc1ncccc1-c1nn(C)c(N)c1-c1cccc(Cl)c1
",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][C][C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.69312,0.763057909274,2.30843605850257
88843,"CCS(=O)(=O)NC[C@H](C)Oc1ccccc1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3932,0.829873963589,2.46772287493902
177794,"Cc1cc(C)n(-c2cc(N3CCC[C@@H](C(=O)Nc4ccc(Br)c(C)c4)C3)ncn2)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][O][C][=C][C][Branch2][Ring1][#C][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][P][=N][C][=N][Ring2][Ring1][#Branch1][N][=Ring2][Ring1][=N],4.20516,0.595414700194,2.90883791813719
60349,"O=C(COC(=O)Cc1ccccc1)Nc1ccc(F)cc1
",[O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.5501,0.858148397503,1.51630592812448
198819,"Cc1ccc2c(c1)C1(OCCO1)C(=O)N2CCCOc1ccc2ccccc2c1
",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][O][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.16352,0.59106828273,2.83691061687497
149990,"Cc1ccc(CN2CCN(c3cc(C4CC[NH2+]CC4)nc(C)n3)CC2=O)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][O],1.38304,0.879680205175,3.27271352756865
23357,"O=C(COC(=O)c1ccccc1Br)c1ccc(Br)cc1
",[O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.2513,0.548533372003,1.73016249868814
9004,"CCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@H](C(=O)OC)C(=O)[C@@H]2[C@H]1c1ccc(C)cc1
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@H1][Ring1][N][C@H1][Ring1][P][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.38462,0.563350867413,3.68438541437986
135288,"Cc1[nH+]cn(C[C@H](C)NCc2nc(C(F)(F)F)cs2)c1C
",[C][C][NH1+1][=C][N][Branch2][Ring1][=Branch2][C][C@H1][Branch1][C][C][N][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][C][=Ring2][Ring1][Ring1][C],2.57264,0.918282688628,4.18405519337582
206668,"COC(=O)c1ccc(CNC(=O)NC[C@H]2COc3ccccc3O2)cc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1],2.1124,0.804820198823,2.4769159449984
31358,"COc1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)c2ccccc12
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][/C][=N][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1],4.81562,0.376012540162,2.28282307548323
101918,"O=S(=O)(c1ccccc1)n1ccc2ccc(Br)nc21
",[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][Ring1][#Branch2],3.0358,0.668110924732,2.31647971275529
102922,"CC(C)(C(=O)N1CCn2c(nnc2C(F)(F)F)C1)c1cccc(C#N)c1
",[C][C][Branch1][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],2.48858,0.820795056047,2.78981410484828
140428,"CSCC[NH+](C)[C@@H](C)C(=O)Nc1c(C)cccc1C
",[C][S][C][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],1.50814,0.836488294458,3.95686660843047
153812,"Cc1ccc(Nc2cnn(C)c2)cc1N
",[C][C][=C][C][=C][Branch1][N][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][=N][N],2.05432,0.736044460792,2.18907817374897
3775,"CCN(CC)c1ccc([C@@H]2C3=C([O-])CCCC3=NC3=NC(SC)=NC(=O)[C@@H]32)cc1
",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][S][C@@H1][C][=C][Branch1][C][O-1][C][C][C][C][Ring1][#Branch1][=N][C][=N][C][Branch1][Ring1][S][C][=N][C][=Branch1][C][=O][C@@H1][Ring1][=Branch2][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],3.1432,0.754691985307,4.38253187458522
189246,"C[C@H]1CCC[C@H](C)N(C(=O)c2ccc(S(N)(=O)=O)c(F)c2)C1
",[C][C@H1][C][C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][O][C][Ring2][Ring1][Branch1],2.1238,0.906199148669,2.95696034872819
226847,"CCOc1cc(C[NH+]2CCC[C@@H](COC)C2)cc(Cl)c1OC
",[C][C][O][C][=C][C][Branch1][#C][C][NH1+1][C][C][C][C@@H1][Branch1][Ring2][C][O][C][C][Ring1][=Branch2][=C][C][Branch1][C][Cl][=C][Ring1][P][O][C],2.1886,0.834959644768,4.17501581409388
169316,"Clc1ccc(C[NH2+]C[C@H]2CN3CCCC[C@@H]3CO2)o1
",[Cl][C][=C][C][=C][Branch2][Ring1][C][C][NH2+1][C][C@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#Branch2][O][Ring2][Ring1][C],1.2497,0.91601584556,4.39436546104845
155889,"N[C@@H](c1cccc(F)c1F)[C@H]1CSCCO1
",[N][C@@H1][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C@H1][C][S][C][C][O][Ring1][=Branch1],2.0966,0.869804419842,3.66099636649863
192610,"CC[C@@H](C[NH3+])C(=O)N1CCO[C@H](C#N)C1
",[C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2],-0.99452,0.68442540131,4.42949875854709
228536,"CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cn(CC)c3ccc(F)cc3c2=O)cc1
",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch1],3.4433,0.59074237183,2.24695058143045
15985,"C[C@H]1CCc2c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)csc2C1
",[C][C@H1][C][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][S][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1],2.4503,0.872771719239,2.68370143174061
32981,"O=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2nc(/C=C/c3ccc(F)cc3)nn12
",[O][=C][/C][=Branch1][P][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][S][C][=N][C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring2][Ring1][O][Ring1][=C],2.9164,0.388752794173,2.55470850620112
123071,"CC(=O)N[C@@H](CC(=O)Nc1cccc(C2=NN=CC2)c1)c1cccs1
",[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][C][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1],3.1327,0.824142122957,3.16462353786523
206808,"COC(=O)c1cc(NC(=O)/C=C/c2ccco2)cc(C(=O)OC)c1
",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2],2.5047,0.667977792042,2.18342315990276
139641,"Cc1cc(F)ccc1CCNC(=O)c1ccc(CS(C)(=O)=O)cc1
",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O],2.65122,0.868840189441,1.93896637042358
72678,"C[C@@H](C#N)Oc1ccc(/C=C(/C#N)c2nc(-c3ccncc3)cs2)cc1
",[C][C@@H1][Branch1][Ring1][C][#N][O][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=C][Branch1][Ring1][/C][#N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring2][Ring1][Branch1],4.56016,0.596921884328,3.06417748345994
78050,"Cn1ncnc1C[NH+](C)CC(=O)NCc1ccc2c(c1)OCO2
",[C][N][N][=C][N][=C][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],-1.1251,0.741956135892,3.72379808864844
134523,"O=S(=O)(NCCc1csc(-n2cccn2)n1)c1cc(F)cc(F)c1
",[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][C][=C][S][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],2.128,0.723844564143,2.6192703605511
127576,"Cc1cc(C(=O)Nc2cccc(NS(N)(=O)=O)c2)ccc1F
",[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][F],2.00182,0.805865990085,1.92000951103291
130307,"COCCNC(=O)c1cc2cc(OC)ccc2oc1=O
",[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][Ring1][N][=O],1.1778,0.663713342226,1.96795288330353
14572,"CCc1nnc(NC(=O)c2cccc(C)c2C)s1
",[C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][S][Ring1][S],2.96964,0.914795858443,1.96761419522269
21886,"CC1=C[C@@H](C(=O)N(C)C[C@@H]2CCC[NH+](CCc3ccc(Cl)cc3)C2)N=N1
",[C][C][=C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][NH1+1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C][N][=N][Ring2][Ring1][=Branch2],2.374,0.815461572114,4.87245039221714
144895,"CCN(C[C@@H]1CCOC1)C(=O)c1nnn(-c2ccccc2Cl)c1C
",[C][C][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][N][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C],2.72772,0.829073202237,2.8979535219682
32361,"Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4cc(Cl)ccc4[N+](=O)[O-])CC3)nc12
",[C][C][=C][Branch1][C][Cl][C][=C][C][S][C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][C][=N][C][Ring2][Ring1][N][=Ring2][Ring1][#Branch1],4.78212,0.404406236294,2.37278628904259
26292,"C[C@@H](C(=O)Nc1ccccc1Cl)n1cc(Br)cn1
",[C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1],3.4987,0.91608868054,2.46220434306512
216244,"Cc1cccc(Nc2nc(CC(=O)Nc3cccnc3)cs2)n1
",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][#C][=N][Ring2][Ring1][=Branch1],3.16632,0.742364976988,2.22914872819771
150743,"CC(C)NC(=O)CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][P],1.4503,0.90150335605,2.03732873159183
83898,"Cc1cccc(CN2CCN(C(=O)CCC(=O)N(C)C)CC2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch1],1.50762,0.834610428982,1.92366621528153
193566,"CC[C@@H](c1ccccc1)c1nnc(NC(=O)Nc2ccccc2F)s1
",[C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][S],4.8631,0.655904932237,2.58941969171139
180938,"CC1(C)CN(C(=O)CCc2nc(-c3ccco3)no2)CCO1
",[C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][O][Ring2][Ring1][Branch1],1.8996,0.863046698161,2.59803984070324
243102,"C[C@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cccnc2)C[C@@H]1N1CCOCC1
",[C][C@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][N][C][C][O][C][C][Ring1][=Branch1],1.3642,0.854053422454,3.67999605911533
247058,"Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(NCc2ccco2)s1
",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][N],3.21284,0.586737412336,2.97679768156321
246917,"CCN(Cc1cnn(C)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1
",[C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],2.6497,0.832533235946,2.28871322210535
175322,"CC(C)n1ncc2cc(NC(=O)CN3C(=O)[C@@H](C)Oc4ccccc43)cnc21
",[C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2],2.7648,0.748637915753,2.91767711996372
114191,"CCO[C@H]1C[C@H]([O-])C12CC[NH+]([C@@H]1CC[C@H](C)C1)CC2
",[C][C][O][C@H1][C][C@H1][Branch1][C][O-1][C][Ring1][Branch1][C][C][NH1+1][Branch1][O][C@@H1][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][N],0.3778,0.820055293303,6.15927458455016
9792,"CCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)CC1
",[C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring1][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2],1.22872,0.672577524237,2.40163473808516
68384,"Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cc1C(F)(F)F
",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],3.82844,0.714104219503,2.3240959777865
126860,"CCCOc1cc(C)ccc1NC(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
",[C][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],3.26112,0.793796733714,3.05502648518648
47060,"OC[C@]1(Cc2ccccc2)CCC[NH+](Cc2cc(Cl)ccc2O)C1
",[O][C][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][NH1+1][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][=Branch1],2.4457,0.778081646567,4.0038602269129
145504,"CCN[C@]1(C#N)CC[C@@H]([NH+]2CCC[C@H](OCC)C2)C1
",[C][C][N][C@][Branch1][Ring1][C][#N][C][C][C@@H1][Branch1][=C][NH1+1][C][C][C][C@H1][Branch1][Ring2][O][C][C][C][Ring1][=Branch2][C][Ring1][S],0.49458,0.776918994096,5.3791074110667
13764,"Cc1cc(OCC(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl
",[C][C][=C][C][Branch2][Ring2][#Branch1][O][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][N][Cl],4.36652,0.602757957194,2.75058674221177
249338,"CC[C@H](C)CN(C)C(=O)NCc1cccc(NC(C)=O)c1
",[C][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2],2.8325,0.840472156239,2.49069486948918
8974,"O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)N1CCN(c2ccc(F)cc2)CC1
",[O][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],1.7926,0.482659806456,2.21549828613186
246606,"CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccc(C(=O)[O-])cc2)o1
",[C][C][=C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=C][Ring1][#Branch2][/C][Ring1][#C][=C][/C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C],3.31868,0.689512600927,3.15711962489041
229566,"CC[NH+](CC)Cc1ccccc1CNC(=O)N1CCOCC1
",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],0.6531,0.825323840763,3.09712335718676
37782,"COc1ccccc1N1CCN(C(=O)c2ccc(O)c(C)c2)CC1=O
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][S][=O],2.19822,0.93257947669,2.05175167573708
114513,"Cc1cc(CN2CCCN(c3ncccn3)CC2)c(C)n1C1CC1
",[C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1],2.94214,0.858104182963,2.41193246954186
50734,"COc1ccc(/C=C2\Oc3cc(OC(=O)[C@H]4CCCO4)ccc3C2=O)c(OC)c1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][=C][/C][=C][\O][C][=C][C][Branch1][=N][O][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][C][Ring1][P][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C],3.413,0.386461078323,3.07748020109518
217237,"CC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1OC
",[C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],4.8876,0.46673988842,2.80663545909521
67628,"COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][=Branch2],4.8532,0.635316971229,1.56060348431554
219350,"Cc1nc(CNC(=O)Nc2ccc(OC(C)C)c(C)c2)c(C)s1
",[C][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1],4.17726,0.828955998976,2.33620790484196
49936,"CC[C@](C)(CCN(C(C)=O)[C@H]1CCOC(C)(C)C1)c1ccccc1
",[C][C][C@][Branch1][C][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],4.5505,0.731460373941,3.49110559024522
117742,"CCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)C1CCCC1
",[C][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1],4.651,0.664587858985,2.81642019024278
68420,"CCc1cc(CNC(=O)c2cccc3[nH]ccc23)on1
",[C][C][C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][O][N][=Ring2][Ring1][C],2.6483,0.761811958349,2.26697839486093
67134,"CC(C)(CNC(=O)[C@H]1CCCN1C(=O)OCC(F)(F)F)c1ccncc1
",[C][C][Branch1][C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=N][C][=C][Ring1][=Branch1],2.6387,0.858480201988,2.99255747912625
132132,"CCCC(=O)OC[C@H](O)CN1CCOCC1
",[C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1],0.0228,0.671678502786,2.55735000780615
118376,"O=C(c1csc(Nc2ccc(OC(F)F)cc2)n1)N1CCCC1
",[O][=C][Branch2][Ring1][N][C][=C][S][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring1][S][N][C][C][C][C][Ring1][Branch1],3.7241,0.876262793256,2.13875585688992
160067,"COC(=O)[C@@H](C)[C@@H](NC(=O)Cc1c[nH]c2cc(F)ccc12)c1ccccc1
",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.5161,0.639222765414,2.97991166675351
128724,"COc1ccc(-c2n[nH]cc2C[NH2+]C2CC2)cc1
",[C][O][C][=C][C][=C][Branch1][#C][C][=N][NH1][C][=C][Ring1][Branch1][C][NH2+1][C][C][C][Ring1][Ring1][C][=C][Ring1][S],1.3111,0.842309458299,3.4870757810215
181990,"COCCN1C(=O)C([O-])=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1cccc(OC)c1
",[C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][P][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],2.33904,0.674551637465,3.09037780013289
167692,"c1csc(-c2csc(C[NH2+]C[C@@H]3CCc4nncn4C3)c2)c1
",[C][=C][S][C][Branch2][Ring1][#Branch2][C][=C][S][C][Branch1][P][C][NH2+1][C][C@@H1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][P][=C][Ring2][Ring1][=Branch1],2.3941,0.780553070093,4.24223272181241
203947,"COc1ccc(-c2nc3c4cnn(-c5ccc(C)cc5C)c4ncn3n2)c(O)c1
",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][=C][C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Ring1][=N][N][=C][N][Ring1][P][N][=Ring2][Ring1][Ring2][C][Branch1][C][O][=C][Ring2][Ring1][O],3.46124,0.499685985051,2.59222636730436
199191,"Cc1csc(CCNc2ncnc3sc4c(c23)CC[C@@H](C)C4)n1
",[C][C][=C][S][C][Branch2][Ring1][N][C][C][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][=Branch1],4.23562,0.738229194349,3.0432118450413
94378,"COc1ccc([C@H](CNC(=O)c2ccccc2S(C)(=O)=O)[NH+](C)C)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][S][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2],0.7143,0.758191176619,3.25727253871455
117391,"COc1ccc2[nH]c(C)c(CCNC(=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccc(Cl)cc3)c2c1
",[C][O][C][=C][C][=C][NH1][C][Branch1][C][C][=C][Branch2][Ring2][Branch2][C][C][N][C][=Branch2][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],3.73212,0.401998119428,2.6955344475785
149484,"CNC(=O)CC1CCN(C(=O)NC[C@H](C)Cc2cccs2)CC1
",[C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][C],2.4844,0.836858489145,2.8775576367926
133390,"O=C(OCc1ccccn1)c1cn(-c2cccc(F)c2)c(=O)c2ccccc12
",[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],3.8818,0.492264389964,2.15728617714129
207554,"C[C@H]1OCC[C@H]1C(=O)N(Cc1ccccc1F)c1ccc(F)cc1
",[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.923,0.821217963736,3.07203440554756
52640,"Cc1ccccc1NC(=O)[C@@H](C)Sc1nnnn1Cc1ccccc1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.14912,0.679867389297,2.36150238401908
239954,"Oc1cccc(C[C@@H](O)c2ccc(OC(F)(F)F)cc2)c1
",[O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][Ring2][Ring1][Ring2],3.5669,0.884984179019,2.46030876031705
220691,"CCN(C(=O)c1ccc(SC)nc1)c1ccc(C)cc1C
",[C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],4.08704,0.76777368347,2.27108340823058
87015,"CCC(=O)Nc1ccccc1-c1nc2ccccc2n([C@@H](C)C(=O)Nc2cccc(C#N)c2)c1=O
",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring2][Ring1][#Branch1][=O],4.48338,0.416391608723,2.82630944140099
68289,"Clc1ccc(CC[NH2+]C(C2CC2)C2CC2)cc1
",[Cl][C][=C][C][=C][Branch1][P][C][C][NH2+1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=C][Ring1][S],2.6345,0.796917978142,3.20902812030209
167501,"Cc1cccc([C@@H](CCC[C@@H]2CCCO2)C(=O)[O-])c1
",[C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][O][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C],2.17782,0.790779031206,3.31846555262354
35805,"COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1],1.545,0.443401682549,2.27222596145137
25977,"O=C(COc1cccc(Cl)c1)Nc1ccccc1[N+](=O)[O-]
",[O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],3.2657,0.667496078281,1.72751011326138
122701,"O=C(Cc1cccs1)N1CCc2nocc2C1
",[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][=N][O][C][=C][Ring1][Branch1][C][Ring1][=Branch2],1.8635,0.819924859743,2.85211027414825
213186,"Cc1ccc(C(=O)NC[C@H](C)Cn2nc(C)cc2C)cn1
",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=N][Ring2][Ring1][Ring2],2.26946,0.918814518639,2.68485517941519
111867,"O=C(C[NH+]1CCC[C@H](C(=O)NCC(F)(F)F)C1)Nc1cccnc1
",[O][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C][N][C][=C][C][=C][N][=C][Ring1][=Branch1],-0.0065,0.723192429347,4.14051137252264
27450,"CN[C@@H](c1ccccc1C)C1([NH+]2CCCC2)CCCC1
",[C][N][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][#Branch2],2.24702,0.862005324588,4.33552311034263
169059,"c1cc2c(cc1Cc1nn3c(CN4CCOCC4)nnc3s1)CCCC2
",[C][=C][C][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][C][C][=N][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][N][=C][Ring1][N][S][Ring1][#C][C][C][C][C][Ring2][Ring1][Branch2],2.4876,0.706508666207,2.58874309893112
203892,"CCCn1c(-c2cccc(C)c2)nnc1S(C)(=O)=O
",[C][C][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][N][S][Branch1][C][C][=Branch1][C][=O][=O],2.06702,0.862841547078,2.2962418429328
221782,"CC(=O)N(C)c1cccc(NC(=O)C[C@@H](O)c2ccccc2)c1
",[C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C],2.7315,0.887169117489,2.46649212273934
210958,"C[NH+](C)CCSc1nc(-c2ccccc2)c[nH]1
",[C][NH1+1][Branch1][C][C][C][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O],1.3133,0.791110634833,3.63835920350461
246858,"COC(=O)c1sccc1NC(=O)c1ccc(O)cc1
",[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],2.4926,0.844215954503,1.88244923380028
175529,"CC(C)(Cc1cccc(Cl)c1)C(=O)NCc1cc(=O)[nH]c2ccccc12
",[C][C][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],4.0666,0.686529161336,2.29934919441624
70164,"CCn1ncc(Br)c1C(=O)N1CCC[C@H](C)C1
",[C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],2.5376,0.840115371155,2.82410975095959
172951,"O=C(/C=C/c1nc2ccccc2s1)Nc1ccc(Cl)cc1
",[O][=C][Branch1][S][/C][=C][/C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.6016,0.685999994924,1.98731247289119
98190,"O=C(Nc1ccc2c(c1)CCC2)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
",[O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.682,0.812686818093,2.72212362067408
61880,"Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](c1cccn1C)[NH+]1CCOCC1
",[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],-0.04718,0.356888355964,3.97546501574546
128691,"CC(=O)c1ccc(NC(=O)NC[C@H]2CCC[C@@H]2O)cc1C
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][=C][Ring1][P][C],2.48012,0.744755775767,2.85177517205992
155130,"CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(O)c1
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][Branch1][=C][\N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],4.2005,0.496595366134,2.05850873756824
20931,"COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1O
",[C][O][C][=C][C][Branch2][Ring1][O][/C][=N][/N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Branch2][O],3.4716,0.507124347586,2.52453153025988
142356,"CCNS(=O)(=O)[C@H]1CCN(C(=O)NCCc2sc(C)nc2C)C1
",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][Ring1][P],1.02564,0.803426988777,3.2582362504866
204345,"Cc1cccc(C(=O)Nc2ccnc(-c3ccccc3)n2)c1F
",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][Branch1][F],3.84342,0.774335398631,1.99682229045635
172876,"CCCn1ccnc1-c1nc(Cl)ncc1F
",[C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][F],2.5426,0.773332541321,2.69540693688679
191960,"O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)c2ccco2)CC1
",[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N],4.0618,0.701026957588,1.95025750070675
146353,"C[C@H](CC(=O)NCC(C)(C)c1ccncc1)c1ccccc1
",[C][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6692,0.859632215907,2.58140260676616
142429,"O=C(Nc1ccc(N2C(=O)CCCC2=O)cc1)[C@@H]1CCOc2ccccc21
",[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.2349,0.835262891184,2.67162962447336
74502,"CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH+](C)CCOC)C2
",[C][C][C][N][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C@@H1][Branch1][=Branch2][NH1+1][Branch1][C][C][C][C][O][C][C][Ring1][N],0.5005,0.762480912744,4.35537950119608
15476,"C[C@H](Sc1nnnn1C1CC1)C(=O)Nc1cncc2ccccc12
",[C][C@H1][Branch1][=C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.6755,0.715919123175,2.81330577457493
18095,"ClCc1cncc(Oc2ccc(Cl)c3ccccc23)n1
",[Cl][C][C][=C][N][=C][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][Ring2][Ring1][C],4.8143,0.622487754909,2.280726670723
43969,"CC1(C)CC(=O)C2=C(C1)NC1=NC(SCc3ccccc3)=NC(=O)[C@@H]1[C@H]2c1ccncc1
",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Branch1][C][=O][C@@H1][Ring1][#C][C@H1][Ring2][Ring1][Ring2][C][=C][C][=N][C][=C][Ring1][=Branch1],4.2559,0.733938382962,3.90570889776028
41758,"C[C@H](NC(=O)C[NH+]1CC[C@H](C)[C@@H](O)C1)c1ccc2ccccc2c1
",[C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],1.3026,0.801844942888,4.26943176926975
102340,"O=c1[nH]c2ccccc2nc1CN1CCOCC1
",[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1],0.7553,0.862377400672,2.06448335052022
231663,"CC(C)C[C@@H]1NC(=O)N(CCN2CCOCC2)C1=O
",[C][C][Branch1][C][C][C][C@@H1][N][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][=O],0.2851,0.745687011117,2.81756594768045
65995,"CNC(=O)[C@H]1Cc2ccccc2C[NH+]1Cc1nc(-c2ccccc2)no1
",[C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],0.9924,0.747359058985,3.88920082190951
209697,"CCN(Cc1cccs1)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O
",[C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@][Branch1][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O],3.3848,0.757958677126,2.89291855411659
173098,"COCCN1C[C@@H](C(=O)NC2CCC(C)CC2)CC1=O
",[C][O][C][C][N][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C][=O],1.1762,0.833673038564,2.67395787729981
113718,"Cc1nnc(-c2ccc(C(=O)N(C)[C@@H](C)CNC(=O)OC(C)(C)C)cc2)o1
",[C][C][=N][N][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][#Branch2],3.03022,0.854293220243,2.84812934887961
142799,"COc1ccc(CNC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][C][C][=C][Ring2][Ring1][=Branch2],3.01042,0.785658534871,1.96917949186963
218895,"CCOc1cc([N+](=O)[O-])c(C(=O)N2CCCc3cccc(C)c32)cc1OC
",[C][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C],3.90352,0.569331255739,2.32073642337648
248116,"OC[C@H]1CC[NH+](Cc2cccc(OCc3ccccc3F)c2)C1
",[O][C][C@H1][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][#C][C][Ring2][Ring1][Branch1],1.8018,0.858072016874,3.84220341613332
162756,"CC(C)c1cc(N2C[C@H](C(N)=O)CC[C@H]2C)nc(C(C)C)[nH+]1
",[C][C][Branch1][C][C][C][=C][C][Branch1][P][N][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C@H1][Ring1][=Branch2][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=NH1+1][Ring2][Ring1][Ring1],2.2327,0.929079933948,4.34207560296548
177038,"CC1CC[NH+]([C@H](C)CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
",[C][C][C][C][NH1+1][Branch2][Ring1][=C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],2.3169,0.825016381453,3.89398412665763
177422,"COCC(=O)N1CCC[C@@H]1c1cccc(Cc2ccccc2)n1
",[C][O][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],2.9823,0.843920356745,2.62854020325025
29811,"Cc1cccc([C@@H](C)NC(=O)c2cn(CC(N)=O)nn2)c1C
",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][=N][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C],0.87124,0.868111569775,2.78288335118304
140680,"CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@H](C)c2ccc(OC)cc2)C1
",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][P],1.3389,0.85714273026,3.14339777401425
55385,"CCCCOC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
",[C][C][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O],0.25742,0.583665734342,2.33255755174022
135160,"CCN(C(=O)Nc1cccnc1Cl)[C@@H](C)C(C)C
",[C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C@@H1][Branch1][C][C][C][Branch1][C][C][C],3.6333,0.826492048278,2.74777330460358
162358,"CC(C)C[C@@H](C)OCc1nc2ccc(N)cc2o1
",[C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],3.3612,0.808464388596,2.95104003537281
244846,"C[NH2+][C@@H](c1cc(C)ccc1F)[C@H]1CN2CCC[C@@H]2CO1
",[C][NH2+1][C@@H1][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2],1.23162,0.912327417481,4.25425635018562
214807,"COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Oc3ccccc3)nc2)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][=C][Ring2][Ring1][=Branch2],3.6919,0.648003349028,1.99506522257728
143643,"C[NH+]1CCCC[C@H]1CN1CCN(Cc2cnc(C3CCC3)s2)CC1
",[C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][C][N][Branch1][P][C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][Ring1][=Branch2][C][C][Ring1][S],1.5954,0.881236350963,4.21459278305241
38815,"CC[NH2+][C@@H](C(C)C)[C@H](C)c1cc(C)ccc1C
",[C][C][NH2+1][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C],3.01484,0.797724504745,3.98977908837547
176698,"CC(C)CC[C@@]1(CC(=O)[O-])CCOC(C)(C)C1
",[C][C][Branch1][C][C][C][C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][N],2.138,0.743318642469,3.81804349891376
98582,"Cn1cc([C@H]2CN(C(=O)c3sccc3C#N)CCO2)cn1
",[C][N][C][=C][Branch2][Ring1][Branch2][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][C][O][Ring1][#C][C][=N][Ring2][Ring1][Ring2],1.56698,0.8515903127,3.25553053750537
32230,"Cc1c(C(=O)OCc2nc3ccccc3o2)cnn1C(C)C
",[C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=N][N][Ring2][Ring1][C][C][Branch1][C][C][C],3.27062,0.67991256617,2.39603477157882
222899,"Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3I)n2N)cc1
",[C][C][=C][C][=C][Branch2][Ring1][O][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][I][N][Ring1][P][N][C][=C][Ring2][Ring1][Branch2],3.30272,0.337305967088,2.1285303261008
232539,"OC[C@H](Nc1cccc(Br)c1)c1cccc(C2CC2)c1
",[O][C][C@H1][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2],4.472,0.809811728851,2.54394518210027
96165,"C#CCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cccc(F)c21
",[C][#C][C][N][/C][=Branch2][Ring1][Branch1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1],2.7733,0.654279033642,2.54747760980302
107424,"N#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1[C@@H]1C=NN=C1c1ccccc1
",[N][#C][C][=C][Branch1][C][N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C@H1][Ring2][Ring1][=Branch1][C@@H1][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.94748,0.650951365392,3.88424698890467
243859,"CC[C@](C)(C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)c1ccc(=O)[nH]c1
",[C][C][C@][Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1],2.2236,0.749978456383,3.53082704243419
164808,"CCCCc1c([O-])nc(-c2ccccc2Br)oc1=O
",[C][C][C][C][C][=C][Branch1][C][O-1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][O][C][Ring1][=C][=O],2.8805,0.860801786127,2.74705794207314
107492,"Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)no1
",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],3.38324,0.665868390536,2.78631830788971
97423,"Cc1ccc([C@@H](C)NC(=O)N2CCC[C@@H](CNC(=O)C(C)(C)C)C2)cc1F
",[C][C][=C][C][=C][Branch2][Ring2][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][F],3.77902,0.813794827795,3.01485718280919
43073,"C[C@H](N[C@H](C)c1nccs1)c1cc(F)ccc1N1CCC(O)CC1
",[C][C@H1][Branch1][=N][N][C@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],3.6551,0.841921945385,3.21990114762901
100264,"O=C(CCCN1C(=O)c2ccccc2N[C@@H]1O)NC1=CC2=CC=N[C@@H]2C=C1
",[O][=C][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Ring1][O][O][N][C][=C][C][=C][C][=N][C@@H1][Ring1][Branch1][C][=C][Ring1][=Branch2],1.5597,0.745831056407,4.05318497724868
196211,"O=C(NCc1ccc(F)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1
",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.2019,0.737338606288,2.89018894235392
122525,"CC(=O)Nc1cc(N[C@H]2CC(=O)N(c3ccc4ccccc4c3)C2=O)ccc1C
",[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=N][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][S][=O][=C][C][=C][Ring2][Ring1][Branch2][C],3.85062,0.645644432296,2.60484472790025
201330,"COc1cc(C)c(C(=O)N[C@@H]2CCCC2(C)C)cc1OC
",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][Ring1][P][O][C],3.32072,0.90885627175,2.71379284519768
70012,"Cc1ccc(NCCNc2ccc(C)cc2C)cc1
",[C][C][=C][C][=C][Branch1][P][N][C][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C],4.13586,0.753724179072,1.68968996916554
73200,"O=C1c2ccccc2C(=O)N1N1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O
",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring1][S][C][Ring2][Ring1][Ring2][=O],3.1943,0.348710981185,2.48120481931901
14314,"COc1ccccc1-n1ncc2c([O-])nc(-n3nc(C)cc3NC(=O)C3CCCC3)nc21
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Branch1][C][O-1][N][=C][Branch2][Ring1][#Branch1][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2],2.52052,0.513177305101,2.87643766212838
91401,"Cc1ccc(C)c(OCCSCc2cc(=O)n3ccccc3n2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][C][S][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][#Branch1],3.62354,0.626371013168,2.30753648291978
39321,"CCOC(=O)c1ccc(OS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],2.4022,0.594629273837,2.06526315383645
119051,"Cc1c(C)c(C)c(S(=O)(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)c(C)c1C
",[C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2][C],3.6809,0.781170870572,2.39119922865435
27807,"C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)c2ccc(N3CCCC3=O)cc2)o1
",[C][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1],3.802,0.797288518914,3.02339400864347
244205,"CC[NH2+]Cc1ccc(OCC(=O)NC2CCCC2)cn1
",[C][C][NH2+1][C][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=N][Ring1][S],0.6025,0.781761339284,3.0056993497681
1292,"CCCCC(=O)N1CCN(c2nc3cccnc3s2)CC1
",[C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C],2.5301,0.869317969098,2.18118813493406
203179,"CCOC(=O)c1cccc(NC(=O)NC[C@@H](O)c2ccc(F)cc2)c1
",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2],2.8575,0.69682424716,2.30870068072237
137980,"Cc1nc(SCC(=O)c2cccc(Br)c2)oc1C
",[C][C][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][=Ring1][S][C],4.02894,0.60581422538,2.26170650291499
28492,"CCCCC(=O)N(C)CC(=O)Nc1cc(Cl)ccc1OC
",[C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C],2.9357,0.834276572346,1.84412054350909
235420,"CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2csc3[n+]2CCN3)C1
",[C][C][Branch1][C][C][=C][C][C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][S][C][=N+1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][Ring1][P],3.3362,0.650055116047,4.33366603915946
221047,"CN(CC(C)(C)O)C(=O)Cc1ccc(C(F)(F)F)cc1
",[C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.4772,0.924035887561,2.27301046994765
8015,"O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)[C@@H]2C=C(c3ccncc3)N=N2)C1
",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][Ring2][Ring1][Ring1],3.1342,0.87861767864,3.40037468534392
64479,"COc1ccc2c(c1)N(S(=O)(=O)CC1CCC1)CCO2
",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][C][O][Ring1][#C],2.0239,0.857146087744,2.42452238879803
4123,"C=CCn1c(C)nn(C[NH+]2CCC[C@H](C(=O)NCCC)C2)c1=S
",[C][=C][C][N][C][Branch1][C][C][=N][N][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][N][C][Ring2][Ring1][Ring1][=S],0.68711,0.578031987025,4.52279828912413
5752,"Cc1ccc(N2CC[NH2+][C@H](C)C2)c(C)n1
",[C][C][=C][C][=C][Branch1][N][N][C][C][NH2+1][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=N][Ring1][=C],0.47034,0.739247626617,4.12062520071229
29694,"OCC#Cc1ccsc1CN1CC[NH+]2CCCC[C@@H]2C1
",[O][C][C][#C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2],0.3449,0.786898087815,4.80659216111801
58815,"CCOc1cc2c(cc1/C=C(\C#N)c1nc3ccccc3[nH]1)OCO2
",[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][/C][=C][Branch1][Ring1][\C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][C][O][Ring2][Ring1][Ring2],3.75448,0.714001737435,2.51769781151911
28318,"C[C@H](Cc1ccccc1F)C(=O)N[C@@H]1CCN(c2ccccc2F)C1=O
",[C][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O],3.0651,0.882542596572,2.93718747545063
167098,"C[C@@H](NC(=O)CCC1CCCCC1)c1ccc(S(N)(=O)=O)cc1
",[C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],2.8717,0.829113434317,2.41358034389319
185242,"O=C(CNC(=O)c1ccc(-c2cscn2)cc1)Nc1ccc(F)cc1
",[O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.3177,0.724371271029,1.9717223900228
106099,"COc1ncncc1NC(=O)N[C@@H](CC(F)(F)F)c1ccc(F)cc1
",[C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.4395,0.786319969647,2.93063591244717
1408,"[NH3+]C[C@H]1CCC[C@H]1N1CCOCC1
",[NH3+1][C][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],-0.2708,0.665196702104,3.84171816747492
165333,"N#Cc1ccc(C(=O)Nc2cccnc2Cl)cc1
",[N][#C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S],2.85898,0.835265170449,1.80086881965707
221571,"O=C([O-])/C=C/C(=O)Nc1ccccn1
",[O][=C][Branch1][C][O-1][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],-0.6738,0.669764746072,2.68415869220101
195104,"Cc1c(NS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(=O)n(-c2ccccc2)n1C
",[C][C][=C][Branch2][Ring1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][S][C],3.06062,0.426704832144,2.44425396691694
160886,"Cc1cc(S(=O)(=O)N[C@H](C)CC(C)C)cc(N)c1C
",[C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][Branch1][C][C][C][=C][C][Branch1][C][N][=C][Ring1][P][C],2.59854,0.814108336015,2.74969078995408
167975,"COc1ccc(NC(=O)Nc2nnc(CCc3ccccc3)s2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],3.9759,0.677630762839,1.90306704228834
187637,"CC1(CNC(=O)Cc2ccc(S(=O)(=O)C(F)F)cc2)CCCC1
",[C][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N][C][C][C][C][Ring2][Ring1][=Branch1],2.9219,0.854638128972,2.41205845429251
149974,"C/C(=N\NC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)c1cccc2ccccc12
",[C][/C][=Branch2][Ring1][O][=N][\N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][N][=Ring1][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.523,0.390434405826,2.26421609167121
241775,"O=C(COc1ccccc1)Nc1cccc(-c2cnc3ccccc3n2)c1
",[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring1][S],4.3143,0.55516566618,1.82669019260725
180795,"CC(C)C[C@H]1C[NH2+]CCC12Cc1ccccc1C2
",[C][C][Branch1][C][C][C][C@H1][C][NH2+1][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2],2.401,0.822786318792,4.58094375717974
111600,"Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCC1
",[C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2],2.73912,0.866784326202,1.91269683934748
117881,"CC[C@H](CCO)C[NH2+][C@@H](C)c1cc(C)sc1C
",[C][C][C@H1][Branch1][Ring2][C][C][O][C][NH2+1][C@@H1][Branch1][C][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C],2.39794,0.772326560766,4.39871005827514
7576,"C[NH2+][C@@H](C)c1nc2ncc(C)cc2[n-]1
",[C][NH2+1][C@@H1][Branch1][C][C][C][=N][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N-1][Ring1][#Branch2],0.14962,0.752024519066,5.37520377495469
97676,"Cc1ccc(CC(=O)N2CCN(CC(=O)N(C)CCC#N)CC2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],1.0538,0.785567654876,2.12519760980302
97245,"[O-]c1ncnc2c(Br)[nH]nc12
",[O-1][C][=N][C][=N][C][=C][Branch1][C][Br][NH1][N][=C][Ring1][#Branch2][Ring1][=Branch1],0.189,0.695418834015,3.99487428170666
114532,"O=C(CCCn1cncn1)N[C@H]1CCc2[nH+]ccn2C1
",[O][=C][Branch1][O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C@H1][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2],-0.1949,0.847716654303,4.12837036565891
209955,"C[C@@H]1CCC[C@@H]([NH+]2CCC(N[C@@H](CO)c3cc(F)c(F)c(F)c3)CC2)C1
",[C][C@@H1][C][C][C][C@@H1][Branch2][Ring2][Ring2][NH1+1][C][C][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch2],2.3529,0.695978014735,4.67007398746676
234183,"O=C([C@@H]1CCCCN1C(=O)c1cccc2[nH]ccc12)N1CCOCC1
",[O][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],2.0214,0.913228670182,2.67232121963552
112582,"Cc1cc(NC(=O)C[C@@H]2Oc3ccccc3NC2=O)ccc1Br
",[C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][=C][C][=C][Ring2][Ring1][Branch1][Br],3.48582,0.844201689381,2.65565704507662
174868,"C[C@H](CC(=O)[O-])Sc1ccc(F)cc1
",[C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.4463,0.717726775763,3.09185491167222
71984,"O=C(Nc1nnc(-c2cc3ccccc3o2)o1)c1ccccc1Br
",[O][=C][Branch2][Ring1][Branch2][N][C][=N][N][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],4.4976,0.53816611847,2.21117719959441
183179,"CC[S@@](=O)[C@H]1CCCC[C@@H]1[NH2+]Cc1ccc(F)cc1F
",[C][C][S@@][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.108,0.891344679191,4.47577962953785
156969,"O=C(c1nn(Cc2ccncc2)c2c1CN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2)N1CCCC1
",[O][=C][Branch2][Branch1][Ring1][C][=N][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring2][N][C][C][C][C][Ring1][Branch1],4.4211,0.483830437288,3.13235393226453
238542,"C=CCN(CC=C)C(=O)c1cccc([N+](=O)[O-])c1
",[C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],2.409,0.43967369476,2.26468449977527
50248,"O=[N+]([O-])c1ccc2nc(NC[C@H]3CCC[C@@H]3O)oc2c1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][N][=C][Branch1][O][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][O][O][C][Ring1][=N][=C][Ring1][P],2.3089,0.657486611503,3.26409340314093
58399,"Cc1ccc2c(c1)=[NH+]C(=O)[C@H](CN(C(=O)C1CCCCC1)C(C)(C)C)C=2
",[C][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=NH1+1][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch2][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Ring2][Ring1][=Branch1],0.83952,0.887393678451,4.04715948345994
112135,"Cc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccccn1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1],2.21512,0.728821603645,2.13773627647034
64632,"COc1cc(NC2CCN(S(=O)(=O)C3CC3)CC2)ccc1[N+](=O)[O-]
",[C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],1.9719,0.62156584793,2.40247056622778
240384,"CN(C)C(=O)c1cccc(C(=O)OC2CCN(CC(F)(F)F)CC2)c1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][=C][Ring2][Ring1][Ring2],2.5719,0.774820275867,2.26093698278298
68205,"Cc1ccccc1[C@@H](Nc1cncc(C(N)=O)n1)C(C)(C)C
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][P][N][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C],3.08322,0.897472656845,3.0371218127215
213140,"Cc1noc(C)c1C[NH+]1CC[C@H](NC(=O)OC(C)(C)C)C1
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N],0.97334,0.884589230334,4.39751191644077
46252,"Cc1ccc2oc(SCCCS(C)(=O)=O)nc2c1
",[C][C][=C][C][=C][O][C][Branch1][=N][S][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Ring1][=N][=C][Ring1][P],2.66302,0.621741313703,2.36166465676115
199089,"COC(=O)c1cc(Nc2cccnc2C)c(F)cc1N
",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][Ring1][#C][N],2.64152,0.662540863664,2.24462740378305
203010,"Cc1cc(C[C@@H](C)[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)n[nH]1
",[C][C][=C][C][Branch2][Ring1][N][C][C@@H1][Branch1][C][C][NH2+1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][NH1][Ring2][Ring1][=Branch1],2.53492,0.881539910194,3.70324074599109
189737,"C[S@@](=O)c1ccc(CNCC(C)(C)c2ccc(F)cc2)cc1
",[C][S@@][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],3.6305,0.8578930056,2.72950688207837
164671,"Cc1ncc([C@@H](C)N[C@@H]2CCN(c3ccccc3Cl)C2=O)c(C)n1
",[C][C][=N][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C@@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1],3.20294,0.911037407735,3.21160804301632
159284,"CC(C)[C@H](NC(=O)C=C1CCSCC1)c1nc(-c2ccncc2)no1
",[C][C][Branch1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][C][S][C][C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O],3.3983,0.808837263234,3.47979469171139
68542,"COC(=O)[C@@](C)(NCC(=O)N[C@@H]1CCCC[C@H]1C)C1CC1
",[C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][P][N][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][C][Ring1][Ring1],1.6126,0.737225175326,3.46899146267574
178948,"Clc1cccc2c1OCC[C@@H]2NCc1cnc(-c2ccccn2)s1
",[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C@@H1][Ring1][=Branch1][N][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O],4.4719,0.715400256998,3.01866978606864
92524,"Cc1ccc(NC(=O)C2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)nc1
",[C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][P][N][=C][Ring2][Ring1][#Branch2],3.88946,0.837104051365,2.03977029382183
186735,"C[C@@H](Oc1ccccc1C#N)C(=O)Oc1ccc(F)cc1
",[C][C@@H1][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.07028,0.631939961101,2.37634486605818
83805,"C[NH2+]C[C@H](C)C(=O)N(C)[C@H](C)c1cccc(Cl)c1
",[C][NH2+1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],1.6887,0.87480906518,3.79759100944991
178477,"N#C[C@H](OC(=O)COc1ccc(I)cc1)C1CC1
",[N][#C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1],2.51538,0.599491136425,2.98575234306512
230803,"CCOCCN(C)C(=O)Nc1ccc(-c2nnc(C)o2)cc1
",[C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][N],2.54522,0.827945146705,2.21246827033812
191092,"CC#CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1
",[C][C][#C][C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C],1.1096,0.791102450838,2.18446478324569
49895,"Cc1cc(-c2cc(C(=O)N3CCCN(C(=O)OCC(C)C)CC3)c3cnn(C(C)C)c3n2)c(C)s1
",[C][C][=C][C][Branch2][Branch1][Ring1][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][Ring1][=C][=C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][N][=C][Branch1][C][C][S][Ring2][Ring2][C],5.29804,0.461267628621,2.75785648943485
88503,"C=CCn1c(Sc2nc(CC)ns2)nnc1-c1ccccc1C
",[C][=C][C][N][C][Branch1][=N][S][C][=N][C][Branch1][Ring1][C][C][=N][S][Ring1][#Branch1][=N][N][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C],4.00462,0.610720544913,2.70510970304376
213459,"CCCOc1ccc2c(=O)c(-c3cc(C(=O)OC)oc3C)c(C)oc2c1
",[C][C][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][C][=Ring1][=Branch2][C][=C][Branch1][C][C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],4.24524,0.610495048554,2.52781025869443
51404,"C[C@@H](OC(=O)c1csc(-c2cccs2)n1)[C@H]1CCOC1
",[C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C@H1][C][C][O][C][Ring1][Branch1],3.4534,0.794380256763,3.37051286426057
195841,"CC(C)CNC(=O)C(=O)Nc1cccnc1Br
",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Br],1.5548,0.663116358162,2.26614116378036
90396,"CSc1ccsc1C(=O)NC[C@H](O)c1c(Cl)cccc1Cl
",[C][S][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],4.2402,0.751047311021,2.95839549771758
122,"Cc1ccc2ncc(C(=O)Nc3ncccc3OCc3ccncc3)n2c1
",[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2],3.26402,0.58165899991,2.42699821110774
215535,"CC(C)[C@H](C)NC(=O)CS(=O)(=O)Cc1cccc(C(N)=O)c1
",[C][C][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2],0.861,0.786794205955,2.6755317331459
29635,"Cc1cc(NCCCc2c(C)noc2C)nc(C)[nH+]1
",[C][C][=C][C][Branch1][S][N][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][C][Branch1][C][C][=NH1+1][Ring2][Ring1][C],2.16208,0.840432797012,3.44799727443889
85173,"O=c1c2ccc3c(=O)n(-c4nccs4)c(=O)c4ccc(c(=O)n1-c1nccs1)c2c34
",[O][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][O][=C][Ring2][Ring1][=Branch2][Ring1][=C],1.957,0.389754352103,2.76682480275683
78212,"COC(=O)c1occc1CSc1ccc(Cl)cc1N
",[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N],3.5941,0.517271325202,2.39476998851726
238913,"O=C(CCc1ccc(Cl)s1)Nc1cnn(CC[NH+]2CCCCC2)c1
",[O][=C][Branch1][=N][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][C][C][=N][N][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][=N],2.2381,0.790041182114,3.58098906772628
64708,"CCO[C@H]1C[C@H]1C(=O)Nc1ccccc1-n1ncc2c(=O)[nH]cnc21
",[C][C][O][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][Ring1][#Branch2],1.4723,0.740060622676,3.42343451194233
166324,"CCOC(=O)c1c(C)c(C)cc(C)c1C
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C],3.09698,0.686228095312,1.94863134365599
51923,"C#CCCOc1ccc(CN2CCC[C@@H](CN3CCOCC3)C2)cc1
",[C][#C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][C][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2],2.6329,0.559901913826,2.7281096085513
245615,"CCN(C(=O)NC1CC[NH+](C2CC2)CC1)C1CCCC1
",[C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][C][C][C][C][Ring1][Branch1],1.1702,0.806747010021,3.75622186826593
107354,"O=C(CCc1ccccc1Cl)NNC(=O)Cc1cccc2ccccc12
",[O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.8159,0.653591391477,1.90954210484827
4893,"O=C(Cc1ccc(N(Cc2ccccc2)C(=O)/C=C/c2ccccc2)cc1)N1CCOCC1
",[O][=C][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch2][Ring1][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1],4.3345,0.492483051421,2.19881566871295
195282,"CC(C)c1cc(NC(=O)CN(C)CC(C)(C)C[NH3+])on1
",[C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][NH3+1][O][N][=Ring1][P],0.9364,0.790918695379,3.34241826273541
126994,"Cc1cccc(C2(NC(=O)[C@H]3CCO[C@@H]3C)CCCC2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][Ring2],3.30552,0.909784823298,3.38879228081324
30253,"COC(OCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1
",[C][O][C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.6195,0.788191564774,3.50486032294993
18828,"Fc1cccc(-c2nnco2)c1
",[F][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O],1.8757,0.649503299317,2.13338419877048
191117,"COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)CC1=O
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1][=O],4.3305,0.738828006211,2.54135438451623
97769,"Cc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2cccc(C#N)c2)C1
",[C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C@@H1][C][=C][C@@H1][Branch1][#C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][#C],4.29902,0.567755741067,4.0848011166567
17139,"Cc1c(C(=O)N2CCCC2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12
",[C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][C][=N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][N][Ring2][Ring1][Branch2][Ring1][=C],3.51542,0.518933896663,2.43832924267718
85726,"CC(C)NC(=O)CSc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1C
",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C],3.6118,0.752579738618,2.75775798561104
76153,"CCOC(=O)c1cc(C#N)c([O-])nc1C(F)(F)F
",[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][C][O-1][N][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F],1.22238,0.754114837061,3.02872933761221
62979,"Cc1ccc(Cl)cc1NC(=O)CN1CCN(C2=[NH+]C[C@@H](C)S2)CC1
",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][O][C][=NH1+1][C][C@@H1][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][N],0.77642,0.842188785349,3.45797954006775
183178,"COc1ccc2c(c1)[C@H]([NH2+][C@H](C)CCN1CCOCC1)CCCO2
",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][S][NH2+1][C@H1][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][O][Ring2][Ring1][Ring1],1.5831,0.865166583452,3.78913014568977
232235,"CN(C(=O)CC(c1ccccc1)c1ccccc1)C1(C#N)CCC1
",[C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1],4.11328,0.800878920276,2.33167352797192
97688,"C=CCNC(=O)c1ccc(COc2ccc(F)cc2)o1
",[C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=C],2.9135,0.817571314924,2.02906235409589
95208,"O=C(CSc1nnc(Cc2ccccc2)o1)c1cc([N+](=O)[O-])ccc1Cl
",[O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl],4.197,0.248010437178,2.23971389694807
197614,"O=C(Nc1ccnn1C1CCCCC1)c1cccc(Cl)c1
",[O][=C][Branch1][P][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.294,0.881122139405,2.03648901765789
66891,"Cc1cc(Br)ccc1NC(=O)CN(C)S(=O)(=O)c1cccc(C#N)c1
",[C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],2.8884,0.796128971932,2.11445689228524
209475,"CCC[NH+](C)C[C@H]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
",[C][C][C][NH1+1][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C],2.3802,0.881439196713,3.816773315296
4245,"O=C(CSCc1ccccc1)N(Cc1ccsc1)C1CC1
",[O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1],4.1725,0.733821342787,2.17426051828841
105792,"CCc1nn(C)c(OC)c1CNC(=O)N1CC[C@H](CC)C1
",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Ring1][C][C][C][Ring1][#Branch1],1.9326,0.907720795862,3.06318700965392
91905,"O=C(NCCc1ccco1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1
",[O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][P],1.9324,0.792962417546,3.35758083523684
570,"CCc1noc(CN(CC)C(=O)C(C)(C)NC(=O)c2cccs2)n1
",[C][C][C][=N][O][C][Branch2][Ring1][=C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][=Branch1],2.2506,0.829138736132,2.7137509858082
19657,"Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1N1CCCC1=O
",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring1][N][C][C][C][C][Ring1][Branch1][=O],2.83082,0.633808104528,2.18888910484828
126711,"O=C(N[C@@H](c1ccc(Cl)cc1)c1ncon1)N(CC1CC1)CC1CC1
",[O][=C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][=C][O][N][=Ring1][Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring1],3.644,0.796244252093,3.22067066679264
82894,"Cc1ccc(C[C@@H]([NH3+])CC23CC4CC(CC(C4)C2)C3)cc1
",[C][C][=C][C][=C][Branch2][Ring1][O][C][C@@H1][Branch1][C][NH3+1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2],3.75452,0.846366958151,4.42415156494667
197422,"CC(C)(C)C(=O)NCC(=O)Nc1cc(Cl)ccc1C(=O)[O-]
",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],0.8043,0.873026606469,2.48548949455804
196509,"COc1ccc([C@@H](C)COC(=O)c2csc(-c3ncccn3)n2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][#Branch1],3.5692,0.614132424197,2.77492738401908
59011,"CCCc1ccc(OC(=O)C2C[C@H](C)O[C@@H](C)C2)cc1
",[C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P],3.7481,0.602393863087,2.91871610412416
199886,"Cc1ccccc1Oc1nc2ccccn2c(=O)c1[N+](=O)[O-]
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][N+1][=Branch1][C][=O][O-1],2.70342,0.545192787451,2.32564047877484
237156,"CCOc1ccc2oc(C(=O)N3CCC(C(=O)OC)CC3)c(C)c2c1
",[C][C][O][C][=C][C][=C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2][=C][Branch1][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],3.16512,0.785064238402,2.16786354386895
55342,"CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
",[C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][S][=O],3.0043,0.583143544216,3.00836893052689
233759,"CCC[NH+](C1CC1)[C@@H]1CCC[C@](NC2CC2)(C(N)=O)C1
",[C][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][C][C][C][C@][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=N],0.3624,0.644658476985,4.99052865051687
98219,"C[C@@H]1CC(=O)C2=C(CC[C@@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@H]23)C1
",[C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][S][C][C][C@@][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][C][Ring1][=C][C][Ring2][Ring1][#Branch1],2.0586,0.680522948008,4.41775560719653
218375,"C=CCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1
",[C][=C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][Branch2][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][N][C][=Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1],3.6112,0.663856947049,2.67366766877397
65377,"COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][P][C@@H1][C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Ring1][#C][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][S][Ring1][O][C][=C][Ring2][Ring1][S],4.40836,0.381593097429,3.31740918358529
94167,"Cn1nc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])ccc1=O
",[C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Ring1][P][=O],-2.8944,0.641587084805,3.64723131431283
151281,"Cn1c(C2CC2)nc2cc(NC(=O)C(=O)N3CCC[C@@](C)(CO)C3)ccc21
",[C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch2],2.0102,0.813404779841,3.19302841737276
163338,"Cc1ccc(C[NH2+]C2CCN(C3CC3)CC2)cc1C
",[C][C][=C][C][=C][Branch2][Ring1][C][C][NH2+1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][=C][Ring1][P][C],1.99364,0.880986224497,3.23057202044759
50811,"CC(=O)N1CCC[C@@H](C(=O)NCCC[NH+]2CCN(c3cccc(C)c3)CC2)C1
",[C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Ring2][Ring1][=Branch2],0.46472,0.712240157146,3.66595234635125
181594,"CCOC(=O)c1[nH]ncc1CN1CCO[C@@H](c2cccc(O)c2)C1
",[C][C][O][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N],1.8655,0.818610740286,2.9529653063475
62596,"CC[C@H](C)NC(=O)c1cccc(CNC(=O)C(=O)Nc2ccc(F)cc2)c1
",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2],2.6089,0.68037587472,2.31691210968046
63880,"Cc1nc(N2CCn3c(nn(C)c3=O)C2)c2c(CC(C)C)csc2n1
",[C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][S][C][Ring1][=Branch2][=N][Ring2][Ring1][Branch2],2.11362,0.720026344879,3.09345914826455
217866,"NC(=O)c1cc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(F)cc1F
",[N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring1][F],3.5517,0.855533921659,2.02394572830882
162054,"C[C@@H]1SCCN(C(=O)[C@@H]2CCC(=O)O2)[C@H]1c1ccccc1
",[C][C@@H1][S][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C@H1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3972,0.787513471564,3.62239591611704
106465,"O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=[NH+]\c1cccc(F)c1
",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][/C][Ring1][O][=NH1+1][\C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.2378,0.51286852005,3.10132720278232
130525,"CC(=O)c1ccc(NC(=O)c2cc3occc3n2C)cc1
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][C],3.2262,0.738356716998,2.12629107805929
58432,"CCOc1ccc(N(Cc2nc3nc(C)cc([O-])n3n2)C(=O)c2cccc(C)c2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch2][Ring1][Branch1][C][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][O-1][N][Ring1][Branch2][N][=Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N],3.06044,0.473748749711,2.78901856374226
133171,"CCCCNC(=O)NC[C@H](OC)c1ccc(F)cc1
",[C][C][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.6125,0.744612738262,2.47077204347145
92962,"O=C(CN1CCCOC1=O)NCc1cccnc1
",[O][=C][Branch1][O][C][N][C][C][C][O][C][Ring1][=Branch1][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],0.5401,0.861595192222,2.16019885794458
15046,"[NH3+][C@@H](c1ccc(F)c(F)c1F)c1csc2ccccc12
",[NH3+1][C@@H1][Branch1][S][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.6499,0.680304345048,3.32264029488222
111315,"C[C@@H]1CN(C2CCN(c3c(C#N)cnc4ccc(Cl)cc34)CC2)CCO1
",[C][C@@H1][C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][=N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][C][O][Ring2][Ring1][=Branch2],3.44938,0.792817670417,3.03993009884456
171310,"O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC(CN2CCOCC2)CC1
",[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N],3.1067,0.805159804988,2.10078330566226
78531,"Cc1csc(N(C(=O)c2cccc(NC(=O)CCn3cc[nH+]c3)c2)c2ccccc2)n1
",[C][C][=C][S][C][Branch2][Ring2][=Branch2][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=C],4.07442,0.460200148405,3.10226985744855
151298,"COC(=O)[C@H](C)Sc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1
",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][N][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][O][Ring1][Branch1],2.8093,0.572520160158,3.19141002656855
148928,"CNC(=O)[C@@H](C)NC(=O)c1cccc(C(F)(F)F)c1F
",[C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][F],1.7088,0.839816664745,2.61339046394393
206776,"CCc1nn(C)cc1NC(=O)N(CCO)C1CC1
",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1],0.9711,0.831871033241,2.72427225487732
230827,"CC1=C(/C=C/C(C)=N/NC(N)=[NH2+])C(C)(C)CCC1
",[C][C][=C][Branch1][=C][/C][=C][/C][Branch1][C][C][=N][/N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][P],1.1085,0.40316063327,3.66372407983807
214957,"Cc1csc(N(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2ccccc2)n1
",[C][C][=C][S][C][Branch2][Ring2][O][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=C],3.50972,0.625316704239,3.46083326808589
232839,"COc1ccccc1CNC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=C][C][=C][Ring1][Branch1][C][Ring2][Ring1][Branch2],3.8402,0.419546591791,2.86303029027277
42491,"Cc1cc(N2CCO[C@@H](c3ccc(F)c(F)c3)C2)ncc1[N+](=O)[O-]
",[C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C][=N][C][=C][Ring2][Ring1][Ring2][N+1][=Branch1][C][=O][O-1],3.15432,0.627722744437,2.96025872221133
193677,"COc1ccc(C[NH+]2CCNC(=O)[C@@H]2CC(N)=O)cc1C
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][NH1+1][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C][C],-1.23768,0.669518917868,4.29293299699361
93812,"COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)c(OC)c2)C3)cc1Cl
",[C][O][C][=C][C][=C][Branch2][Ring2][=N][C@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=C][Cl],5.1487,0.608434070885,3.24959756531096
68255,"Cc1cc(N2CCCCC2)nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)n1
",[C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch2][Ring1][Branch2][N][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring2][Ring1][O],3.97074,0.614607827813,2.25975254466266
117154,"CCO[C@@H](C)c1noc(CN(C)Cc2c(F)cccc2Cl)n1
",[C][C][O][C@@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][P],3.5916,0.758131361666,2.98811898800523
57209,"O=C([O-])[C@@H](Cc1cccc(F)c1)[C@H]1CCCCC[C@@H]1O
",[O][=C][Branch1][C][O-1][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][O],1.6755,0.85991710558,3.57854391525213
213615,"COc1ccc(-c2c(=O)n(OC)c3ccccc3[n+]2[O-])cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=N][O-1][C][=C][Ring2][Ring1][Ring2],1.3689,0.546649802782,2.55264593783192
202335,"Cc1ccc2c(c1)N(C)C(=O)[C@](C)(C(=O)Nc1cccc(C)n1)O2
",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][O][Ring2][Ring1][Ring2],2.45104,0.860689455067,2.88757014064364
72418,"CCn1nc(C)c(CNC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c1C
",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][#Branch2][C],3.08804,0.756437178719,2.2868262723655
118076,"COc1ccccc1-c1cc(C(=O)Nc2ccc(C)cn2)no1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=N][O][Ring1][#C],3.30592,0.785751845685,2.08249431842838
84161,"CC(C)c1c(C(=O)NCCO)nnn1Cc1ccccc1
",[C][C][Branch1][C][C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][N][=N][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.1719,0.846419254092,2.1743982488546
40278,"Cc1cc(C)cc(N(CC(=O)NCC(C)C)S(C)(=O)=O)c1
",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring2],1.84164,0.877213369448,2.1632542498028
115430,"Fc1cccc(F)c1N[C@@H]1CCOC2(CCCC2)C1
",[F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C@@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],3.8685,0.849760756711,3.43553900144715
227036,"COc1ccc(CN2C(=O)[C@@H]([NH3+])[C@H]2[C@H]2COC(C)(C)O2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C@H1][Ring1][=Branch1][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][O][C],0.1766,0.79449654744,3.86728370107349
69065,"Cc1cc2cc(/C(N)=N/O)c(=O)[nH]c2cc1C
",[C][C][=C][C][C][=C][Branch1][#Branch1][/C][Branch1][C][N][=N][/O][C][=Branch1][C][=O][NH1][C][=Ring1][O][C][=C][Ring1][#C][C],1.23944,0.301773640166,2.41955052832885
177497,"O=S(=O)(c1ccc(Br)cc1)N1CCN(C2CC2)C[C@@H]1c1ccccc1
",[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C@@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6591,0.736670916205,2.57217337535169
224493,"CC(C)[C@H]1CCC[NH+]([C@@H](C)[C@@H](C)C[NH3+])CC1
",[C][C][Branch1][C][C][C@H1][C][C][C][NH1+1][Branch1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][NH3+1][C][C][Ring1][=N],0.5939,0.719381389808,5.73158136149516
105104,"O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(O)cc2)C1=O)N1CCN(c2ccccc2)CC1
",[O][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],3.568,0.539539555233,2.49277301176115
93217,"O=Cc1ccc(OCCC(=O)Nc2cccnc2-n2cccn2)cc1
",[O][=C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1],2.4874,0.669336774065,2.24130771668244
53180,"COCc1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1
",[C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1],-0.0006,0.807877825681,2.12904965991629
33205,"CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)Cc1ccc(N2CCCC2=O)cc1
",[C][N][Branch2][Ring1][#Branch2][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N],4.9287,0.368447013104,2.45659088263281
200536,"Cc1ccc(C(=O)N2CCN(C(=O)C3(c4cccc(Cl)c4)CC3)CC2)s1
",[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][C][S][Ring2][Ring1][=Branch2],3.72612,0.780572435817,2.32173064857852
52132,"C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)NCCS(=O)(=O)c1ccccc1
",[C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2705,0.697036501921,2.82801946173587
68606,"O=C(Cc1cccnc1)NCc1cc2n(n1)CC[NH+](C1CCCCC1)C2
",[O][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N],0.8682,0.85039262095,3.98504304989351
50522,"CC1CC[NH+]([C@@H](CNC(=O)Nc2ccc([C@H](C)N3CCOCC3)cc2)C(C)C)CC1
",[C][C][C][C][NH1+1][Branch2][Ring2][#Branch1][C@@H1][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C@H1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=N],2.5407,0.637914864468,4.05524337185229
26335,"O=C1C[C@@H](c2ccccc2[N+](=O)[O-])c2ccc3ccccc3c2N1
",[O][=C][C][C@@H1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring2][Ring1][#Branch1],4.2221,0.54501706206,2.69932182808663
7152,"COc1ncccc1-c1cc(C)ccc1N1CCOC1=O
",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][O][C][Ring1][Branch1][=O],3.02222,0.859597753231,2.33052208197063
185866,"COCC[S@](=O)[C@H](C)C(=O)Nc1ccc(C)c(Cl)c1
",[C][O][C][C][S@][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2],2.37052,0.878211309748,3.06197882562504
88141,"Cc1c(N2CCCC[C@@H]2c2cn[nH]c2)cc(C#N)cc1[N+](=O)[O-]
",[C][C][=C][Branch1][S][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],3.2296,0.681867758726,3.37155858353816
41729,"COc1ccc(C(=O)Cn2nc(-c3ccc(SC)cc3)ccc2=O)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch2][O][C],3.5323,0.438961167178,2.14883928760327
104528,"COc1ccc([C@@H]2CCCN2C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][=N],1.5862,0.603476425329,2.86688953314244
47679,"C[C@H](C(=O)Nc1ccc(C#N)cc1)[NH+](C)CC(=O)Nc1cccc2ccccc12
",[C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.19188,0.607833692095,3.46258328171468
77650,"CSCc1ccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])o1
",[C][S][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][NH1+1][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O-1][O][Ring2][Ring1][C],-0.6242,0.737248468951,4.41329480086913
140022,"NC(=O)CN1C(=O)[C@]2(CCN(C(=O)c3cn[nH]n3)C2)c2ccccc21
",[N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@][Branch2][Ring1][Ring2][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=N][NH1][N][=Ring1][Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],-0.5795,0.805058319488,3.67171458278242
96143,"CC(C)(C)c1ccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)cc1
",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=C][/C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1],3.9826,0.815106249662,2.27118156584697
101116,"COc1cccc(C(=O)NCC(=O)Nc2ccon2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][=C][Ring2][Ring1][C],1.0517,0.861928721289,1.99248664559387
120517,"CCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][N][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],4.6199,0.566986002154,2.16885200413907
97191,"C[NH+]1CCN(c2nc(C(=O)NC3CCCC3)cs2)CC1
",[C][NH1+1][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][S][Ring1][=N][C][C][Ring2][Ring1][Ring1],0.1502,0.856141886612,3.45728210838879
157468,"Nc1ccccc1C(=O)CCN1C(=O)c2ccccc2C1=O
",[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],2.1378,0.533889256313,1.91749159540016
185451,"CC[NH+]1CCOC(=O)[C@H]1CC(=O)Nc1ccc2c(c1)OCCO2
",[C][C][NH1+1][C][C][O][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],-0.3834,0.766403412242,4.06838948230595
176578,"COc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)[C@H]3CCCN3S(C)(=O)=O)nc12
",[C][O][C][=C][C][=C][Branch1][C][Cl][C][S][C][Branch2][Ring1][S][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Ring2][Ring1][=N][=Ring2][Ring1][Branch2],3.3105,0.527575493756,3.04792083287719
231751,"Cc1cnc(CCN(C)C(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)s1
",[C][C][=C][N][=C][Branch2][Ring1][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1][S][Ring2][Ring1][Branch2],3.90582,0.804069814189,3.5288902811731
37033,"CN(Cc1[nH]c(-c2ccccc2)c[nH+]1)[C@@H]1CCCC[C@@H]1O
",[C][N][Branch2][Ring1][Ring1][C][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1+1][=Ring1][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O],2.2311,0.907631255358,4.00936838421803
219581,"Fc1cccc([C@@H]2N[C@H](c3nccs3)Cc3ccsc32)c1F
",[F][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][N][C@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][=C][S][C][=Ring1][Branch1][Ring1][=C][=C][Ring2][Ring1][Ring2][F],4.4592,0.715979339649,3.78796961372167
110056,"Cc1ccc(C)c(CC(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][=C][=C][Ring2][Ring1][=Branch2],4.07528,0.725750014247,2.24358712908431
60619,"COc1ccc(SCc2nc3ccc(Cl)cc3c(=O)[nH]2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][C][=C][Ring2][Ring1][Ring2],3.8774,0.712820091299,2.09751456597797
31235,"Cc1nc(N(C)C)sc1C[NH+](C)[C@H]1CCCc2c1cnn2C
",[C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][C][=Ring1][Branch2][C][NH1+1][Branch1][C][C][C@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C],1.34332,0.934078453002,4.55211167708864
41007,"C[C@@H]([NH+]1CCC(n2cccc2C(=O)[O-])CC1)C1(C)CC1
",[C][C@@H1][Branch2][Ring1][#Branch1][NH1+1][C][C][C][Branch1][=N][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=C][C][Branch1][C][C][C][C][Ring1][Ring2],0.26,0.877984876798,4.8437732719052
46752,"O=c1occ(CN2CCN(c3ccccc3)CC2)c([O-])c1CN1CCOCC1
",[O][=C][O][C][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][O-1][=C][Ring2][Ring1][Ring2][C][N][C][C][O][C][C][Ring1][=Branch1],0.8678,0.769083754221,2.70350548087279
47940,"C[C@@H]1C[C@@H]2CCCC[C@@H]2[NH+]1Cc1n[nH]c(=O)[nH]1
",[C][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH1+1][Ring1][=Branch2][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1],-0.1661,0.690116570154,5.33259804781288
135193,"Cc1cc(F)ccc1CCNC(=O)C(=O)Nc1nn(C(C)C)cc1C#N
",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][#N],2.0806,0.803720919237,2.75466827602921
3408,"Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
",[C][C][=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][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],2.50692,0.852880490006,2.37749583437681
136475,"CCN(Cc1ccccc1)S(=O)(=O)[C@H]1C=NC(C(=O)OC)=C1
",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],1.3482,0.74898159,3.40436388081734
51657,"O=C(N/N=C\c1ccc(OCc2cccc(F)c2)cc1)c1cccs1
",[O][=C][Branch2][Ring1][O][N][/N][=C][\C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][=C][C][=C][S][Ring1][Branch1],4.2301,0.510606409412,2.00514733733576
198012,"C[C@@H]1CCC[C@@H]1NC(=O)C(=O)Nc1ccc(COc2ccccc2)cc1
",[C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],3.5089,0.791001015801,2.58645645753704
179973,"COc1ccc(F)c(N[C@H](C[NH3+])C2CCCCC2)c1
",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][N][C@H1][Branch1][Ring1][C][NH3+1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P],2.437,0.860373587173,3.15945201444388
248327,"CC[NH+](CC)C(C)(C)C(=O)Cc1ccc(C)c(C)c1
",[C][C][NH1+1][Branch1][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],2.11834,0.836201783609,3.29335109737067
101513,"C[C@H]1Sc2ccc(C(=O)NCc3ccc4c(n3)CCCC4=O)cc2NC1=O
",[C][C@H1][S][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Branch1][N][C][Ring2][Ring1][=Branch2][=O],2.9633,0.845216313922,3.06878247931083
5301,"CN(Cc1nccn1Cc1ccccc1)C(=O)c1ccc(C(N)=O)cc1
",[C][N][Branch2][Ring1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2],2.3025,0.743240343605,2.01871057054474
58150,"Cc1cc(CNS(=O)(=O)CC(C)C)c(C)o1
",[C][C][=C][C][Branch1][S][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Branch1][C][C][O][Ring1][#C],1.97184,0.867129089323,2.54439682699668
91813,"CC[NH2+][C@H](c1cc(C)oc1C)C1(CC)CCCC1
",[C][C][NH2+1][C@H1][Branch1][N][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][Branch1][Ring1][C][C][C][C][C][C][Ring1][#Branch1],3.49124,0.83248804304,4.15079265075743
165059,"Cc1cc2c(SCC(=O)N[C@H](C)C(=O)N(C)C)ncnc2s1
",[C][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1],1.68472,0.66845956173,2.97316412041381
140542,"CCC[NH2+][C@H](CC(F)(F)F)[C@@H]1CCCc2cccnc21
",[C][C][C][NH2+1][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C@@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2],2.7959,0.880843796862,4.34908066456372
112915,"COC(=O)[C@@H](NC[C@H]1CCCO1)c1ccccc1Cl
",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.3227,0.843890090684,2.88731170646969
64320,"Nc1nc2n(n1)[C@H](c1ccccc1Br)C1=C(C[C@@H](c3cccs3)CC1=O)N2
",[N][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Branch1][P][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O][=O][N][Ring2][Ring1][Branch2],4.1,0.600958543622,3.8090719594972
103104,"CC1=C(C(N)=O)[C@H](c2cccs2)N2NC(c3ccccc3Cl)=NC2=N1
",[C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring1][N][=N][Ring2][Ring1][Branch2],2.8385,0.863630877379,3.07433437210142
147238,"COc1ccc([C@@H]2C[C@H](C)N(C(=O)c3cc(F)ccc3C)C2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C@@H1][C][C@H1][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1],4.16092,0.814136614333,2.79571711305077
210904,"CC(C)(CNC(=O)NCc1c(F)cccc1OC(F)F)c1ccncc1
",[C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][C][=C][C][=N][C][=C][Ring1][=Branch1],3.5991,0.766288307429,2.54624679715597
189967,"CC(C)(C)OC(=O)N1CCC[C@@H](C[NH+]2CCC[C@H](c3ncc[nH]3)C2)C1
",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][NH1+1][C][C][C][C@H1][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][O][C][Ring2][Ring1][C],1.8191,0.880946048222,4.5589956228691
219895,"COC[C@@H](O)CN1CCC([NH2+][C@H]2CC[C@@H](C)C2)CC1
",[C][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][N][NH2+1][C@H1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][=N],0.2101,0.744016731416,4.47782944433759
42296,"COc1cccc(CNC(=O)C[C@@H]2CSc3nc4c(cnn4-c4cccc(Cl)c4)c(=O)n32)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][C@@H1][C][S][C][=N][C][=C][Branch1][P][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#C],3.5975,0.41244519009,3.01880435923246
202897,"COC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1
",[C][O][C][=Branch1][C][=O][C][S][C][=N][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3739,0.448861589395,2.29511676378016
65204,"COc1ccccc1NC(=O)N1CCC(Oc2ccccc2)CC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],3.7705,0.902739759867,1.81435236442958
4035,"O=C(N=C1NCCCCCN1)c1ccc(Br)cc1
",[O][=C][Branch1][N][N][=C][N][C][C][C][C][C][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],2.3084,0.838071574903,2.742488207057
108909,"Cc1nc(C[NH+]2CCC[C@H](NCCOc3ccccc3C)C2)no1
",[C][C][=N][C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C][C@H1][Branch1][=C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][O][Ring2][Ring1][#Branch1],0.90234,0.749490440387,4.13274618964581
211486,"O=C(NCc1cc2ccccc2o1)C(=O)Nc1ccc(F)c(F)c1F
",[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F],3.105,0.557187529013,2.23934925815466
125884,"CCc1nc([C@H](C)NC(=O)c2nc(C3CC3)n3ccccc23)cs1
",[C][C][C][=N][C][Branch2][Ring1][=C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=Ring1][N][Ring1][=Branch1][=C][S][Ring2][Ring1][=Branch1],3.7216,0.74807028822,3.09412297898178
193385,"COCCCN1C(=O)CC[C@@H](C(=O)[O-])[C@@H]1c1ccc(F)cc1
",[C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.8918,0.743131437855,3.30747636813529
7037,"CC(C)N(C(=O)CSC(=S)N1CCCCC1)C(C)C
",[C][C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=Branch1][C][=S][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C],3.1358,0.734501236829,2.52240821954262
14866,"COc1ccc([C@@H]2CCCCCN2C(=O)Cn2ccccc2=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][#Branch1],3.0008,0.850710900573,2.48438699940369
208417,"O=c1[nH]c(CCl)nc2ccc(O)cc12
",[O][=C][NH1][C][Branch1][Ring1][C][Cl][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][=N][Ring1][#Branch1],1.3675,0.706528309226,2.41992437267438
123715,"CC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3cccc(Cl)c3)cc2)CC1
",[C][C][C][C][N][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][O],4.0328,0.706744037845,2.01975014821296
106002,"Cn1ccnc1S[C@H]1CC[C@@](C#N)(NC2CC2)C1
",[C][N][C][=C][N][=C][Ring1][Branch1][S][C@H1][C][C][C@@][Branch1][Ring1][C][#N][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][Ring1][O],2.07908,0.906214198454,4.01456702754946
104623,"COc1ccc(CN2CC[NH+](CC(C)C)[C@H](CCO)C2)c(C)c1C
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][Ring2][C][C][O][C][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][C],1.41954,0.799481167811,4.26514964618927
22270,"CC1(C)[C@H](N2CCOCC2)[C@H](Cl)S1(=O)=O
",[C][C][Branch1][C][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][C][Cl][S][Ring1][N][=Branch1][C][=O][=O],0.4591,0.650552718969,4.02343370226191
54842,"CNC(=O)[C@@H](CC(C)C)N[C@H](C)C[C@@H]1CCCCC[NH2+]1
",[C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C@H1][Branch1][C][C][C][C@@H1][C][C][C][C][C][NH2+1][Ring1][#Branch1],1.0213,0.662750918619,4.49301872044694
153449,"Cc1cc(CNC(=O)c2n[nH]c(C(C)C)n2)cc(C)c1F
",[C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][F],2.61404,0.906256072309,2.67446224391395
32898,"OC[C@H](C[C@H]1CCCO1)c1ccccc1F
",[O][C][C@H1][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.4707,0.850342058261,3.03770767084646
186346,"CCn1nc(C)cc1C(=O)NCC(=O)NCc1cccnc1
",[C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],0.65262,0.834572565679,2.14646008175251
177140,"Cc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][N][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C],2.46742,0.503286081451,2.25415538788088
237660,"C[C@H]1Cc2ccccc2N1C(=O)CNCC[NH+](C)C
",[C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch1][C][C][C],-0.3017,0.73997548754,3.67930876335534
222127,"COc1ccccc1NC(=O)C[NH+]1CCC(c2nc3ccccc3[nH]2)CC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C],1.9725,0.650884471989,3.1404537125683
110735,"O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCOCC1
",[O][=C][Branch2][Ring2][=Branch1][C][=N][N][C][=Branch1][Branch1][=C][Ring1][Branch1][Cl][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][O][C][C][Ring1][=Branch1],4.4317,0.643511942777,3.74887554771426
121046,"CCCc1n[nH]c2c1[C@@H](c1ccc(SC)cc1)C(C#N)=C(N)O2
",[C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][Ring1][P],3.30228,0.827037991214,3.4649626072068
209988,"O=C(c1cnc(Nc2ccccc2)nc1)N1CCC2(CC[NH2+]CC2)CC1
",[O][=C][Branch2][Ring1][Ring2][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][N][C][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][Ring1][O],1.7998,0.889526471871,3.55994095199141
221667,"Cc1ccc2nc(C)cc(C(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)c2c1
",[C][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],3.05976,0.731829966749,2.06005744179302
226882,"CSc1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)c1
",[C][S][C][=C][C][=C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][=C],3.4978,0.656898157368,3.1587030129758
117911,"O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1
",[O][=C][Branch2][Branch1][C][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C@@H1][Ring1][P][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],4.1988,0.305357117876,3.10924750213125
230216,"O=C1C[C@H](c2cccc(O)c2)[C@@H]2C(=O)N=C(SCc3ccc(F)cc3)N=C2N1
",[O][=C][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@@H1][C][=Branch1][C][=O][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][S][N][Ring2][Ring1][O],2.9791,0.824816743239,3.7295719742745
194593,"CCN(C[C@H](C)C(=O)OC)C(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C
",[C][C][N][Branch1][N][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][C],2.79126,0.449751289403,3.0640398451327
157356,"CCc1nc(CNC(=O)c2ccc(C)nc2)cs1
",[C][C][C][=N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][S][Ring1][S],2.33892,0.919776031533,2.14291497350323
22605,"CC[C@@H](NC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21)c1ccc(C)cc1
",[C][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.68952,0.824808489781,3.04993569914217
140692,"COC(=O)[C@H](Nc1ncnc(OC(C)C)c1N)C(C)C
",[C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][N][C][Branch1][C][C][C],1.4555,0.769332645842,2.95827343815405
235042,"Cc1cn2c([nH+]1)CC[C@H](NC(=O)[C@H](C)c1cccs1)C2
",[C][C][=C][N][C][=Branch1][Ring2][=NH1+1][Ring1][Branch1][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][P],1.90682,0.927592155908,4.42237518451745
19720,"CC[C@@H](Nc1cc(C)ccc1N)c1cccs1
",[C][C][C@@H1][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][S][Ring1][Branch1],4.20192,0.761946856046,2.60654272968299
56523,"CC(C)C[C@@H]1NC(=O)[C@H]2CN(Cc3cccc4ncccc34)CCN2C1=O
",[C][C][Branch1][C][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][S][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][N][Ring1][P][C][Ring2][Ring1][=Branch1][=O],1.7921,0.902421394881,3.13273421262868
149613,"CC[NH2+][C@@H]1[C@H](CN(C)Cc2ccccn2)CCC1(C)C
",[C][C][NH2+1][C@@H1][C@H1][Branch1][#C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][#C][Branch1][C][C][C],1.9015,0.865874700942,4.11710071950877
202160,"CC(C)[C@@H](CS)CN1C(=O)CC(C)(C)C1=O
",[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][S][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O],1.9735,0.608582312508,3.41803691212135
36657,"COC(=O)[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@H]1C
",[C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O-1][C][C@H1][Ring1][=C][C],0.0363,0.722999371041,3.68134464532571
99600,"COC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],2.373,0.818557407134,1.78326582197788
160493,"Cc1cccc(-n2c(SCC(N)=O)nc3sc(C)c(C)c3c2=O)c1C
",[C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][S][=O][=C][Ring2][Ring1][#Branch1][C],3.25828,0.553175971859,2.34037725427619
162175,"O=C(NNC(=O)c1ccnc2ccccc12)c1ccc(Cl)cc1
",[O][=C][Branch2][Ring1][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.963,0.70474107156,1.77476145129551
10502,"CC(=O)N[C@@H](CC(=O)Nc1ccccc1I)c1ccccc1
",[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][I][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4972,0.728003784224,2.34089044795723
246036,"COc1ccc(C[NH+]2CCC[C@@H]([NH+]3CCCC3)C2)cc1SC
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][NH1+1][C][C][C][C@@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][C][S][C],0.6431,0.789419702812,5.45687249833706
83451,"O=C([C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1)N1CCc2ccccc21
",[O][=C][Branch1][#C][C@@H1][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],1.8603,0.845424787761,4.08825422877213
54042,"COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3cc(Cl)ccc3OC)n2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][NH1][C][Branch2][Ring1][Branch2][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],4.2616,0.53440392264,2.67360272853236
14148,"CCOC(=O)/C(CC)=C(\C)NNC(=O)c1ccccc1I
",[C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][C][=C][Branch1][C][\C][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I],2.7727,0.330599350747,2.55385981476415
88625,"O=C1c2cccc3c(N4CCCC4)ccc(c23)C(=O)N1CCc1ccccc1
",[O][=C][C][=C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][Ring1][#C][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2787,0.617524124829,2.06445313565703
202858,"COc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)o1
",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][O],3.32388,0.613846027355,2.49305563216769
192146,"CCn1nc(C(C)C)cc1C(=O)OCC(=O)N1CCCCCC1
",[C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1],2.5858,0.780031842669,2.32826597489691
200845,"COc1ccc(Cl)cc1NC(=O)c1c(-n2cnnn2)sc2c1CCC2
",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][S][C][=C][Ring1][#Branch2][C][C][C][Ring1][Branch1],3.1268,0.74715280944,2.47553200540741
141861,"O=C(COc1ccc(F)cc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
",[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][=Branch1],3.5909,0.472292648955,2.3198292614374
139333,"COCC[C@]1(C)CC(=O)NC(=O)[C@H]1c1cccc(C)c1
",[C][O][C][C][C@][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],2.16792,0.85958811489,3.40434774248579
166695,"O=C(C=C1CCSCC1)Nc1ccc(Cl)c(Cl)c1
",[O][=C][Branch1][#Branch2][C][=C][C][C][S][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],4.3853,0.786301011525,2.65573578798286
182487,"N#C[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccccc1F
",[N][#C][C@H1][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.08378,0.924674259838,2.95967173344366
109964,"COc1cc(I)c(Cl)cc1C(=O)NCCC[C@H]1CCC[C@@H]1O
",[C][O][C][=C][C][Branch1][C][I][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][O],3.6242,0.514193862309,3.13984711214538
62659,"COCCC1(C(=O)N[C@@H](CO)c2ccco2)CCC1
",[C][O][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring1][#C],1.636,0.794133608292,3.16297784898669
42580,"Cc1sc2nc(CSc3ccc(C(C)C)cc3)[nH]c(=O)c2c1C
",[C][C][S][C][N][=C][Branch2][Ring1][C][C][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C],5.01714,0.648172154146,2.32579313835845
210261,"C[C@H](Br)[C@H](C)c1ccc(Cl)cc1
",[C][C@H1][Branch1][C][Br][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.2269,0.658884425501,2.76204310640429
132355,"CCN1CCO[C@@H]([C@@H](CCc2ccsc2)[NH2+]C)C1
",[C][C][N][C][C][O][C@@H1][Branch1][#C][C@@H1][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][NH2+1][C][C][Ring1][S],0.9632,0.845507935815,4.19436142365109
207344,"CO[C@H]1CCCC[C@H]1NC(=O)N[C@@H](C)c1cccc(-n2ccnc2)c1
",[C][O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O],3.1901,0.863834011271,3.29844007032305
236142,"CC[C@H]1COCCN1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)c(F)c1
",[C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][O],2.1106,0.89792612219,3.17229205608707
245432,"COc1ccc(CNC(=O)c2cn(C)nc2OC)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][C],1.3673,0.904313338894,1.94587568550133
207993,"CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1cccc(O)c1
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][Ring1][=C][C@@H1][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],4.7814,0.389202887322,3.21283579550078
125598,"CN(C)C(=O)c1cc2ncc(C(=O)N3CCCC3)cc2n1C
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][N][Ring1][S][C],1.5111,0.852581530716,2.34462398770378
216860,"C[C@H](NC(=O)Nc1ccccc1SCCC(N)=O)c1ccncc1
",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][C][Branch1][C][N][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],2.9318,0.666773163443,2.63792886133472
182514,"COCCCNC(=O)CSc1nc2ccccc2c2nc3ccccc3n12
",[C][O][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][Ring1][=Branch2],3.2805,0.297602036204,2.17748526076694
249169,"CCc1ccc(CC(CO)(CO)c2ccccc2Cl)cc1
",[C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Ring1],3.3675,0.842458650839,2.32105483294847
216660,"COc1cc(F)cc(NC(=O)NCc2ncn(C)n2)c1
",[C][O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring2][Ring1][C],1.2845,0.893311672708,2.46708694923759
159750,"CC[C@@H]1Oc2ccccc2N(CC(=O)Nc2ccccc2OC)C1=O
",[C][C][C@@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring2][Ring1][=Branch1][=O],2.8379,0.902337519682,2.47685333201475
88394,"C[C@@H]1CCC[NH+](CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C1
",[C][C@@H1][C][C][C][NH1+1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][Ring2][Ring1][=Branch1],2.2025,0.903009504301,3.96336430748078
8475,"Nc1ccc(Cl)cc1SCCC(=O)NC1CC1
",[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],2.683,0.636250929316,2.16297918413188
88540,"COc1cc(C)c(N)cc1S(=O)(=O)N[C@@H]1CC[C@H](C)[C@@H]1C
",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C],2.29872,0.837297327186,3.28265580622693
232275,"Cc1nn(-c2ncccn2)c2c1[C@@H](c1cccc(OCC(C)C)c1)SCC(O)=N2
",[C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][O][C@@H1][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Ring1][O][S][C][C][Branch1][C][O][=N][Ring2][Ring1][Ring1],4.42972,0.642101672317,3.49616484137478
230522,"C[C@@H](O)[C@@H](NC(=O)CCOc1ccc(Br)cc1)C(=O)[O-]
",[C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],-0.1665,0.738222265306,3.09690676346482
137687,"O=C([O-])Cn1nnnc1Sc1ncnc2c1CCCC2
",[O][=C][Branch1][C][O-1][C][N][N][=N][N][=C][Ring1][Branch1][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1],-0.757,0.706855983336,3.22250147178401
125411,"O=C(NCc1ncccc1F)N[C@H]1CCCC[C@H]1OC1CCCC1
",[O][=C][Branch1][N][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1],3.2903,0.852900776413,3.21959432151395
157405,"COc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)ccc1OC(C)C
",[C][O][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][O][C][Branch1][C][C][C],3.7479,0.633712617762,2.12908346873859
2648,"Cc1noc(C)c1CCCNC(=O)c1c(Cl)ccc(Cl)c1Cl
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],4.61424,0.596909536722,2.27614181872522
108390,"COc1ccc2[nH]cc(CC(=O)NC[C@](C)(O)c3ccsc3)c2c1
",[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],2.8044,0.639519864837,2.99479718712657
86851,"COC[C@H](Nc1ncnc2ncccc12)c1ccc(F)c(F)c1
",[C][O][C][C@H1][Branch1][S][N][C][=N][C][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],3.1026,0.773658099159,2.88852675997711
111651,"CCOc1ccccc1C(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1
",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C],1.854,0.81047756348,2.40785147930194
194243,"Cc1ccc(F)c(NC(=O)[C@H](C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1
",[C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch2],4.06412,0.768183863246,2.59394442851489
129114,"NN[C@@H]1CS(=O)(=O)C[C@H]1O
",[N][N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O],-2.3924,0.315848977993,3.94061358918676
177748,"C[C@@H]1CCCC[NH+]1CCCNC(=O)c1cccc(-c2cc(N3CCCC3)ncn2)c1
",[C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][=C][Ring1][P],2.321,0.691477283619,3.90402706374863
16572,"CC[C@H]1SC(=S)N(CC(=O)Nc2cc(C)ccc2C)C1=O
",[C][C][C@H1][S][C][=Branch1][C][=S][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=O],2.88084,0.8593135206,2.70596855369971
69910,"CC(C)C[NH+]1CCCC[C@H]1C(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
",[C][C][Branch1][C][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N],2.0007,0.796202401287,4.29969688100467
133782,"Cc1cc(S(=O)(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)sc1C
",[C][C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][S][C][=Ring2][Ring1][Ring2][C],3.16934,0.844851468208,2.98025745809308
22142,"CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1
",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2],2.2767,0.716015292258,3.20370950684061
151607,"Cc1nc(C)c(C(=O)NC[C@H](O)c2c(F)cccc2F)s1
",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][S][Ring2][Ring1][Ring2],2.50154,0.910548974954,2.76175640795072
195145,"O=C(Nc1ccc(O)c(C(=O)[O-])c1)c1ccc(Br)o1
",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1],1.3635,0.838706355966,2.52192882518132
241115,"O=S(=O)(Nc1cc(F)ccc1F)c1ccccc1Br
",[O][=S][=Branch1][C][=O][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],3.5281,0.901115759977,1.87420042281446
47762,"Oc1ccc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)cc1
",[O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C@H1][C][=C][C][C@H1][Ring1][Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2],4.3578,0.729221828894,3.34548078370846
127744,"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(OC(C)C)c(Cl)c1
",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][O],4.83614,0.766819064323,2.94939025269071
98719,"CCSCC[C@H](C)NC(=O)C(=O)Nc1ccc2c(c1)oc(=O)n2C
",[C][C][S][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C],1.7179,0.615213815014,3.02566874204224
205566,"CCCN(CCO)C[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
",[C][C][C][N][Branch1][Ring2][C][C][O][C][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][NH3+1],0.7374,0.717585331249,4.16627057043423
18515,"CCOC(=O)[C@]1(N)CC[C@@H](Sc2nnc(N(C)C)s2)C1
",[C][C][O][C][=Branch1][C][=O][C@][Branch1][C][N][C][C][C@@H1][Branch1][S][S][C][=N][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][Ring1][Branch2][C][Ring1][#C],1.5093,0.832423959659,3.90344368654174
245019,"O=C(Nc1nc(-c2cccc(F)c2)cs1)c1csc(-c2nc[nH]n2)n1
",[O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][S][Ring1][N][C][=C][S][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=N][Ring1][#Branch2],3.4431,0.559917173979,2.81159096220404
140921,"COC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1C
",[C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],3.50782,0.513891288083,1.92399802138132
221633,"CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ncn(C)c1Cl
",[C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][Cl],1.6229,0.850352707549,2.52158691330277
108517,"CN(C[C@@H](O)C1CC1)C(=O)c1c(O)cc(F)cc1F
",[C][N][Branch1][O][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],1.5133,0.880690451274,3.12058155290541
33870,"Cn1c(=O)c2c(nc(N/N=C/c3ccccc3O)n2CCO)n(C)c1=O
",[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][N][=C][Branch1][=N][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Ring1][#C][C][C][O][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=O],-0.4224,0.435711496229,2.64932564330982
27962,"C[C@H](NC(=O)C[NH+]1CCCC1)c1ccccc1Cl
",[C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],1.1959,0.854853417978,3.92825243356286
134541,"COc1ccc(NC(=O)N2C[C@@H](C)C[C@H](C)C2)c(OC)c1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C],3.2222,0.910127203631,2.89409667511315
134033,"CN(C(=O)NC[C@H]1COc2ccccc2O1)[C@@H]1CCS(=O)(=O)C1
",[C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.6549,0.889208693463,3.21230932092887
71164,"CCNC(=O)[C@@H]1CCC[NH+](Cn2nc(-c3ccc(OC)cc3)n(C)c2=S)C1
",[C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Branch2][Ring1][O][C][N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][C][C][C][Ring1][=C][=S][C][Ring2][Ring1][=Branch1],1.01519,0.733120384291,4.09649101898023
35413,"Cn1ccnc1[C@H](O)C1CC[NH+](C[C@H]2CC=CCC2)CC1
",[C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][O][C][C][C][NH1+1][Branch1][#Branch2][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring1][=N],1.1047,0.826441026604,4.77844278522686
230139,"Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)NCCO
",[C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][C][O],1.33974,0.761485994352,2.04046107430834
243228,"CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C)N[C@@]21C(=O)Nc2ccc(Cl)cc21
",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@@H1][Branch1][C][C][N][C@@][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O],1.8788,0.793250753109,4.39639721486702
111281,"COC(=O)/C=c1/sc2n(c1=O)C[NH+]([C@H]1CCC[C@@H](C)[C@H]1C)CN=2
",[C][O][C][=Branch1][C][=O][/C][=C][/S][C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][NH1+1][Branch1][=N][C@H1][C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][N][=Ring1][S],-0.8789,0.746753764657,5.09505160590063
207153,"Cc1ccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1F
",[C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][F],4.21602,0.681043727341,2.3321896977151
205242,"CCN1C[C@@H](C(=O)[O-])CC1=O
",[C][C][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][Branch2][=O],-1.3953,0.522434154138,3.46990924276036
179557,"O=C(c1c[nH]c2ccccc12)[C@H](NC[C@@H]1CCCO1)c1ccccc1
",[O][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.8605,0.651653267833,2.92784137264919
136144,"Cc1nc([C@H](Cc2ccsc2)NC(=O)C[C@@H]2C(=O)NCC[NH+]2C)sc1C
",[C][C][N][=C][Branch2][Ring1][=C][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C@@H1][C][=Branch1][C][=O][N][C][C][NH1+1][Ring1][#Branch1][C][S][C][=Ring2][Ring1][Branch2][C],0.62464,0.686123417877,4.64635533625496
223904,"CCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(CC)cc5)no4)cnc32)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring2][N][N][N][=N][C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][=N][O][Ring1][=N][C][=N][C][=Ring2][Ring1][Branch1][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],3.0366,0.37288550208,2.47898960309043
13850,"COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccccc1
",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][C][Ring1][#Branch1][=N][N][Branch1][=Branch1][C][Branch1][C][C][=O][C@H1][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],3.5651,0.8282070529,2.98379199948815
106744,"C[C@H](C(=O)NN)[C@H](C)n1cc(C(F)(F)F)cn1
",[C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][N][C@H1][Branch1][C][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][=Branch2],1.0889,0.485205279747,3.7370397177461
216552,"CC(=O)c1ccccc1OCCOn1nnc2ccccc21
",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.1415,0.516789914977,2.21961229949445
2452,"CC(=O)NCCCC(=O)Nc1cc(NC(C)=O)ccc1F
",[C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][F],1.6389,0.70307066664,1.8389100171933
202792,"CCCn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21
",[C][C][C][N][C][Branch2][Ring1][=Branch1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],3.9624,0.684234689563,2.49854060846586
151201,"CCNC(=O)[C@@H](C)[NH+]1CCC(n2nccc2NC(=O)c2ccccc2C)CC1
",[C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch1],1.18822,0.70850044621,3.78061499727628
162013,"Cn1cc(C(=O)N2CCC[C@@H](Cn3ccnn3)C2)c(-c2ccccc2)n1
",[C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],2.231,0.725339788755,2.90475138629395
196566,"O=C([O-])c1ccccc1N1CC[NH+]2CCCC[C@@H]2C1
",[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2],-0.6925,0.79892371311,4.7107564150944
240835,"CC1CC[NH+](CCNS(=O)(=O)c2ccccc2C(F)(F)F)CC1
",[C][C][C][C][NH1+1][Branch2][Ring1][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1],1.2985,0.8497371003,3.51529142132548
18790,"O=C(NN1CCCCC1)[C@H]1C[C@@H]1c1ccc(F)cc1F
",[O][=C][Branch1][#Branch2][N][N][C][C][C][C][C][Ring1][=Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.5854,0.92038404703,3.0936278160964
3277,"CC[C@@H](C[NH3+])c1nc2cccc(C)c2o1
",[C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],1.87172,0.836572206428,3.67115596994306
109397,"CC[C@H]1CCc2sc(C(=O)NC3COC3)cc2C1
",[C][C][C@H1][C][C][C][S][C][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Ring2][=C][C][=Ring1][N][C][Ring1][S],2.3916,0.911439733668,2.9880470036986
39786,"CC(C)c1csc(/C(C#N)=C\c2csc(-c3ccc(F)cc3)n2)n1
",[C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][O][/C][Branch1][Ring1][C][#N][=C][\C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][=N][Ring2][Ring1][Branch1],5.59328,0.558623210422,2.70648280399002
203080,"CC(C)[NH+](CCCO)C[C@@H]1CN(C)CCO1
",[C][C][Branch1][C][C][NH1+1][Branch1][Branch1][C][C][C][O][C][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1],-1.0073,0.646351473117,4.67867091195318
183706,"CCC[C@H](C)CC(=O)Nc1cnn(CC(C)C)c1
",[C][C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2],3.3039,0.793751942132,2.7532352943995
108758,"O=S(=O)(c1ccccc1)[C@@H](c1ccccc1)c1ccccn1
",[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],3.6449,0.719454124298,2.43951777425996
90534,"C[C@H]1CCC[C@H](CC(=O)Nc2ccc(C(=O)NC3CCOCC3)cc2)C1
",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][=Branch2],3.7503,0.817748027857,2.82565707292166
200952,"CC(=O)O/N=c1\oc2cc3c(cc2c2c1CCC2)CCC(C)(C)O3
",[C][C][=Branch1][C][=O][O][/N][=C][\O][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][C][Ring1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][#C],3.4039,0.582864171685,3.10155633340178
148232,"CCS[C@H]1CCCC[C@@H]1NC(=O)N1CCC[C@H]([NH+](C)C)C1
",[C][C][S][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][=Branch2],1.3692,0.831066232045,4.5157603228967
170630,"CCOC(=O)c1c(NC(=O)Cn2ccc(=O)c3cccc(F)c32)sc2c1CCCC2
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][N][S][C][=C][Ring2][Ring1][Branch1][C][C][C][C][Ring1][=Branch1],3.8963,0.605094084786,2.51071783364317
19580,"CCC[C@H](CC(=O)OC)NC(=O)c1cnc2ccccn12
",[C][C][C][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1],1.7959,0.82878472814,2.86874225849625
153650,"Cc1nc(C)n([C@@H](C)CC(=O)Nc2ccc3c(c2)OC(C)(C)O3)n1
",[C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][S][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2][N][=Ring2][Ring1][#Branch1],2.99204,0.922670524561,3.10514356721707
47573,"O=c1[nH]c(NCc2ccccc2)nc2nccc(-c3ccccc3)c12
",[O][=C][NH1][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][Ring1][N],3.5972,0.585333078929,2.19254936507477
63907,"O=C(NC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)c1ccncc1
",[O][=C][Branch2][Ring1][=C][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][P][C][=C][C][=N][C][=C][Ring1][=Branch1],2.5975,0.761549438926,2.11460823440293
212684,"CN(CC(F)F)C(=O)C(=O)Nc1ccc(NC(=O)c2ccccc2)nc1
",[C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C],1.9959,0.800231460693,2.36199295100212
4153,"Cc1noc(C)c1CN(C)C(=O)c1cccc(C[S@](C)=O)c1
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][S@][Branch1][C][C][=O][=C][Ring1][#Branch2],2.44214,0.848410366556,2.9026318127215
177746,"C[C@@H](NC(=O)N1CCN(C(=O)N2CCOCC2)CC1)c1ccccc1
",[C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.527,0.891454629603,2.49108699940369
234861,"O=C(c1ccc(-c2ccccc2F)o1)N1CCN(c2ccccc2O)CC1
",[O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N],3.7537,0.744603106949,2.0728839500037
226379,"C=CCNC(=O)NC(=O)C[NH+]1CCC(C(=O)N2CCCCCC2)CC1
",[C][=C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C],-0.3043,0.615585205653,3.47426337052117
18202,"CCO[C@@H]1CCCN(C(=O)Nc2ccn(CCCOC)n2)C1
",[C][C][O][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch1][C][C][C][O][C][N][=Ring1][#Branch2][C][Ring2][Ring1][Ring1],1.9524,0.786048079607,2.87858247206216
139928,"CC(=O)c1cccc(NC(=O)[C@@H](C)Nc2cccc3c2CCCC3)c1
",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],4.2071,0.772461168862,2.48627066679264
249226,"Cc1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],4.65492,0.603800851256,2.51113490320273
91359,"CCOCCN(C)C(=O)c1ccn(-c2cc(C)ccc2OC)n1
",[C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][N][=Ring1][=C],2.29782,0.736598886084,2.29737390758922
27949,"CCc1[nH+]ccn1Cc1noc(-c2cc(OC)c(OC)c(OC)c2)n1
",[C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=N][O][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][Ring1][P],1.9887,0.65425461421,3.31163931851684
240762,"O=C(CSc1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2ccc(C(=O)[O-])cc2)c1
",[O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C],3.6866,0.53194850196,2.1774034445029
104898,"CN(CC(=O)N1CCCc2cc(S(=O)(=O)N(C)C)ccc21)c1ccccc1
",[C][N][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3525,0.790963537457,2.25639611568417
38063,"Cc1csc(N(C(=O)c2ccc(-n3cccn3)cc2)c2ccccc2)n1
",[C][C][=C][S][C][Branch2][Ring2][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],4.61572,0.510064477573,2.28279710079969
15737,"Cc1nc(C(F)(F)F)nc(C2=CN=NC2)c1C
",[C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][Branch2][C][=C][N][=N][C][Ring1][Branch1][=C][Ring1][#C][C],2.91894,0.75317460695,3.5757043744827
140881,"Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@H](c1ccccc1OCC(C)C)CC(O)=N2
",[C][C][=N][N][Branch1][P][C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=Ring1][#Branch2][C][=C][Ring1][#C][C@H1][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][C][C][C][Branch1][C][O][=N][Ring2][Ring1][C],4.08524,0.491627394933,3.5375726746847
224298,"COc1ccc(/N=C/c2cccc(O)c2)cc1
",[C][O][C][=C][C][=C][Branch1][=C][/N][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring1][#C],3.1514,0.806958151633,1.92852874824558
111200,"Cc1cc([C@H]([NH3+])C2CCCCCC2)sc1Br
",[C][C][C][=C][Branch1][=C][C@H1][Branch1][C][NH3+1][C][C][C][C][C][C][C][Ring1][#Branch1][S][C][=Ring1][=C][Br],4.07242,0.768191434477,3.77619308472923
200391,"Cc1oc(C(=O)N(C)[C@H](C)c2ccccc2)cc1S(=O)(=O)N(C)C
",[C][C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C],2.67152,0.827820547619,2.73946087490938
63223,"Cc1ccsc1C(=O)OCC(=O)NCc1ccc(C(F)(F)F)cc1
",[C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],3.54852,0.813134050387,2.0550474893047
78665,"O=C(c1ccc(-n2cnnc2)cc1)N1CCN([C@@H]2CCC[C@H]2O)CC1
",[O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][N][C][C][N][Branch1][=Branch2][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][C][C][Ring1][N],0.9385,0.912518712065,3.11049057095181
188840,"Cc1occc1-c1nnc(SCC(=O)c2ccc(C(C)C)cc2)o1
",[C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][Ring2][Ring1][C],4.73642,0.454989203107,2.31358800760993
118056,"CC(=S)N(C)c1ccccc1
",[C][C][=Branch1][C][=S][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4701,0.587623142549,2.13935879783569
171069,"CC(=O)Nc1ccc(NC(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)cc1
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],3.976,0.758258629621,2.66601019740276
239705,"Oc1cccc(-c2cccc(Cl)c2)c1
",[O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N],3.7126,0.729867406391,1.51694673953829
140122,"Cc1n[nH]c(C)c1CCC(=O)N1CCO[C@](C)(C(N)=O)C1
",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch2],0.06194,0.842194848617,3.39400580066327
133880,"[O-]c1c(F)cc(C[NH2+][C@@H]2CCC[C@@H](O)C2)cc1F
",[O-1][C][=C][Branch1][C][F][C][=C][Branch1][=C][C][NH2+1][C@@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][=C][Ring1][S][F],0.4053,0.841197554293,4.87622762483453
39346,"CNC(=O)[C@@H](NS(=O)(=O)c1cnn(C)c1)c1ccc(F)c(F)c1
",[C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],0.4639,0.841335863334,2.92032919625051
107642,"O=C(NCC[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCCC1
",[O][=C][Branch1][#C][N][C][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1],2.6181,0.799946277605,3.88439261482958
156399,"C[C@@H](O)[C@@H](C)Nc1cnn(C)c1
",[C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1],0.6013,0.709416891275,3.32381185640429
87904,"CN(CC(C)(C)C[NH3+])C(=O)c1ccc[nH]1
",[C][N][Branch1][O][C][C][Branch1][C][C][Branch1][C][C][C][NH3+1][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1],0.3548,0.756528299556,3.51552042649622
12617,"Cc1cc(OC[C@@H]2CCCO2)c([C@H](C)[NH3+])cc1F
",[C][C][=C][C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Branch1][=Branch1][C@H1][Branch1][C][C][NH3+1][C][=C][Ring1][S][F],1.99482,0.897496684929,3.57523193252683
234275,"Cc1nn(-c2ccccc2)c(C)c1CNCc1c(F)cccc1F
",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],4.05714,0.737797465229,2.07974479494024
55866,"CCOC(=O)C1=C(C)N/C(=C\c2cccc(Cl)c2)C1=O
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][/C][=Branch1][=N][=C][\C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=C][=O],2.6903,0.526137453335,2.38043803315367
159877,"CCCC[NH+](CC)[C@H]1Cc2ccc(OC)cc2[C@@H]1O
",[C][C][C][C][NH1+1][Branch1][Ring1][C][C][C@H1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@H1][Ring1][O][O],1.3582,0.82210685423,4.41723012164771
156744,"COc1ccc([C@@H]2[C@H](C(=O)NC[C@](C)(O)C(C)C)CCC(=O)N2C)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][Ring1][P][C][C][=C][Ring2][Ring1][Branch2],2.1279,0.815554041966,3.49412244448919
21860,"CC(C)n1cnnc1S[C@@H](C)c1ccc(Cl)c(Cl)c1
",[C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][S][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],5.0191,0.711410607869,2.90755378959181
88255,"Cc1n[nH]c(-n2cnnc2)c1NC(=O)c1ccccc1Cl
",[C][C][=N][NH1][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.20452,0.778261689553,2.69996746658602
157059,"C[C@H]1CCC[C@@]2(CC[NH2+]C[C@@H]2c2ccccc2F)C1
",[C][C@H1][C][C][C][C@@][Branch1][P][C][C][NH2+1][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][C],3.0729,0.791216436741,4.78936682761126
222856,"COc1ccc(CCCC(=O)N2CCc3nn(C)c(=O)cc3C2)cc1F
",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1][F],1.8356,0.822619130045,2.43987248208747
244933,"N#Cc1ccc(NC(=O)N2CCNC(=O)C[C@H]2c2ccccc2)cc1
",[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],2.65338,0.881972581456,2.63723892248062
51465,"COC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(C)cc1
",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C@H1][Ring1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.81662,0.777351244123,3.11018238939886
59674,"Cc1ccc(-n2nnc(C(=O)N3CCC[NH+](C(C)C)CC3)c2C)cc1
",[C][C][=C][C][=C][Branch2][Ring1][S][N][N][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2][=C][Ring1][P][C][C][=C][Ring2][Ring1][Branch2],1.02334,0.91879317618,3.69373342797512
27061,"CC(C)N1CCO[C@H](C(=O)CC2CCOCC2)C1
",[C][C][Branch1][C][C][N][C][C][O][C@H1][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C],1.4814,0.770038787988,3.13830763718277
131848,"Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],3.03442,0.903308106584,1.71923411808347
196937,"CCN1CC(=O)N(CCCCC(=O)NN)CC1=O
",[C][C][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][C][C][=Branch1][C][=O][N][N][C][C][Ring1][#C][=O],-1.1627,0.285551420909,2.5902160539354
18840,"C[C@H]1CC[C@H](CCC(=O)Nc2c(F)cccc2F)O1
",[C][C@H1][C][C][C@H1][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][Ring2][Ring1][C],3.251,0.896074710866,2.97089607995784
2681,"COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCCCCCC1
",[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2],2.9946,0.648216759872,2.03792294605076
168925,"COc1c(Cl)cc(Cl)cc1/C=C(\C#N)c1nn(CCO)c(N)c1C#N
",[C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][/C][=C][Branch1][Ring1][\C][#N][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][C][N][=C][Ring1][=Branch2][C][#N],2.70886,0.768450766186,2.93860236739836
70362,"C#CCNCC(=O)N[C@@H](C)c1cnn(C)c1C
",[C][#C][C][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C],0.12852,0.57692527709,3.09798436847898
145848,"CCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(C)=O)cc1OC
",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][=Branch1][O][C],3.0058,0.871706781248,2.51454907324321
200857,"OCCCn1c(SCc2ccccc2Cl)nnc1-c1cccnc1
",[O][C][C][C][N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][=C][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1],3.6682,0.633620742227,2.16854093585815
43342,"O=C(COC(=O)c1cc2ccccc2oc1=O)NC1CCCCC1
",[O][=C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][C][C][C][C][C][C][Ring1][=Branch1],2.3987,0.687697373061,2.02013648291978
78338,"COc1ccccc1C[C@H](O)C(C)(C)[NH+]1CCCCCC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1],1.8361,0.873954236711,3.82897302772702
101204,"N#CCCNS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1
",[N][#C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C],1.17068,0.771942177973,2.18397290086342
22,"O=C(NCCNC(=O)N1C[C@H]2CC=CC[C@@H]2C1)c1cccnc1
",[O][=C][Branch2][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1],1.419,0.658574943009,3.19435221062241
104611,"CCOC[C@@H](O)CN1CCN(c2ccc(CC)cc2)CC1
",[C][C][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][C][Ring1][=C],1.7684,0.836805841505,2.38617207596691
221182,"C#CCOc1ccc(C[NH2+][C@@H](C)c2ccccc2)cc1
",[C][#C][C][O][C][=C][C][=C][Branch1][#C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],2.5232,0.797617427682,3.34660692997127
236189,"CCC(=O)N[C@@H](CCSC)C(=O)Nc1ccc(C)cc1
",[C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.58142,0.810412042875,2.31712963554157
58046,"Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)c(C)c1
",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][=C][Ring2][Ring1][S],1.26846,0.689935019573,3.10209811735842
156472,"CC(C)[C@@H](NC(=O)c1cnsn1)c1cccs1
",[C][C][Branch1][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=N][S][N][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],2.7267,0.921785885431,3.10867061429838
110571,"CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1
",[C][C][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],4.3546,0.420979056073,2.55725737460016
29131,"N/C(NCCc1csc(-c2ccccc2)n1)=[NH+]\C[C@@H]1CCCO1
",[N][/C][Branch2][Ring1][Branch1][N][C][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=NH1+1][\C][C@@H1][C][C][C][O][Ring1][Branch1],0.5165,0.543419343002,3.49018650905156
232917,"CC(C)[C@@H](CNC(=O)N1CCN(c2nccs2)CC1)[NH+]1CCCCCC1
",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][NH1+1][C][C][C][C][C][C][Ring1][#Branch1],1.4582,0.821288946124,3.99375102192148
229531,"Cc1noc2nc(-c3cnn(C)c3)cc(C(=O)NCCCn3nccc3C3CC3)c12
",[C][C][=N][O][C][=N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=N][Ring2][Ring1][#Branch2],2.82572,0.471097759973,2.83426204704946
187443,"CCCOc1cccc(/C=c2\s/c(=C\C(=O)c3ccco3)[nH]c2=O)c1
",[C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][/C][=C][\S][/C][=Branch1][=N][=C][\C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring1][=N][=O][=C][Ring2][Ring1][Branch1],2.3104,0.689975419379,2.65159354386895
1810,"C[C@@H](N[C@H]1CCc2c(Cl)cc(Cl)cc21)c1nnc2ccccn12
",[C][C@@H1][Branch2][Ring1][Branch1][N][C@H1][C][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1],4.3742,0.73248056469,3.32899227950875
125311,"Cc1cc(S(=O)(=O)N[C@H](c2nccs2)C2CC2)c(F)cc1F
",[C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][F],3.15932,0.893660400679,3.09543258195227
132058,"O=[N+]([O-])c1ccc(C(F)(F)F)nc1Cl
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][Cl],2.662,0.418602866598,2.47138058569214
13524,"COC(=O)c1ncccc1N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1
",[C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.4637,0.849996504501,3.16108668510316
112989,"COC(=O)CC(=O)c1cc(Cl)cc(Cl)c1
",[C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],2.7392,0.465806916041,2.03218196495776
47409,"CCc1nc([C@@H]2CCCN2Cc2ccc(C#N)cc2F)no1
",[C][C][C][=N][C][Branch2][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][=N][O][Ring2][Ring1][Ring2],2.97988,0.859499169971,3.03025499953469
241398,"CCOc1ccc(C2=N[C@@H](c3cccc(F)c3)[NH2+][C@H](c3cccc(OCC)c3O)C2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH2+1][C@H1][Branch1][#C][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][=Branch2][O][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],4.525,0.5481240117,3.74536291113821
23222,"C[NH+](C)[C@H]1CCN(c2nc3ccc(Cl)cc3s2)C[C@H]1CCCO
",[C][NH1+1][Branch1][C][C][C@H1][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C@H1][Ring1][S][C][C][C][O],2.0616,0.867031084725,4.02885961678686
245866,"O=C(CCn1c(=O)oc2ccccc21)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
",[O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],2.5114,0.432442937578,2.57910621016242
32643,"CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1oc(C)nc1C
",[C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C],2.97094,0.811067158625,2.31775515758922
216665,"CCOc1cc2[nH]c(=S)n([C@@H](C)CC)c(=O)c2cc1OCC
",[C][C][O][C][=C][C][NH1][C][=Branch1][C][=S][N][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=Ring1][N][C][=C][Ring1][S][O][C][C],3.82749,0.79580931658,2.85501027425996
160588,"O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NC1CCCCCC1
",[O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1],2.1667,0.49223830521,3.02677899279547
15165,"Cc1ccc(C[NH2+]CCCN2CCCCCC2=O)s1
",[C][C][=C][C][=C][Branch1][S][C][NH2+1][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][S][Ring2][Ring1][C],1.91262,0.799461784202,3.3266629295385
230238,"CN(C)c1cnn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)c1
",[C][N][Branch1][C][C][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][#Branch1],0.7579,0.821683341732,3.56974175557593
204346,"CCOC(=O)C1(C(=O)Nc2cnc(-c3ccccc3)s2)CC1
",[C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][C][Ring1][P],3.0919,0.671232106153,2.54658712889892
191649,"CCOC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1cccc(C)c1
",[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][O][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],4.94254,0.452525854655,2.2750470407591
134524,"NC(=O)C1([NH2+]Cc2nnc(Cc3ccccc3)o2)CCCCC1
",[N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][C][C][C][C][Ring2][Ring1][Ring2],0.912,0.839941434991,3.28535607607372
66125,"CC[C@@]1(c2ccc(NC(=O)c3nc(-c4ccco4)sc3C)cc2)CCC(=O)NC1=O
",[C][C][C@@][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][O][=O],4.04822,0.581157840246,3.16669565569375
152959,"COc1cccc(Nc2ncnc(-n3cnc4ccccc43)c2[N+](=O)[O-])c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=N][C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2],3.4759,0.418203704158,2.34238335828772
194866,"Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1
",[N][C][=N][C][Branch1][C][Cl][=C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][Ring1],-1.3266,0.528736502668,3.67888880838816
190364,"CCS[C@H]1CCCC[C@H]1NC(=O)N[C@@H]1CCN(C(C)C)C1=O
",[C][C][S][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O],2.3592,0.815435922054,3.72812849019824
25970,"O=C(CCc1ccsc1)N1Cc2ccccc2[C@H](c2ccccc2)C1
",[O][=C][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S],4.855,0.631463195706,2.66108112622282
207146,"C/C(CC(=O)Nc1ccc(F)cc1F)=N\NC(=O)c1ccc(O)cc1
",[C][/C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][\N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],2.8049,0.570041116569,2.11498167095925
11694,"COC(=O)c1cc(C[NH+]2[C@@H](C)CC[C@@H]2C)c[nH]1
",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][NH1+1][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][NH1][Ring1][=N],0.757,0.775152912889,4.7226262896848
146946,"C[C@@H](NC(=O)COc1cc(F)ccc1F)c1cccc(NC(=O)c2ccccc2)c1
",[C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C],4.4733,0.577658829447,2.3571403615761
233083,"Cc1cccn2c(=O)c(C(=O)N3CC[C@H](c4ccccc4)[C@H]3C)cnc12
",[C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][O][C][=C][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],3.02112,0.708214008947,3.14736245337904
138275,"CC(=O)NC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1
",[C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N],2.0478,0.733300942234,1.95984061396909
67658,"C[NH+](Cc1ccc(C(=O)NC2CC2)cc1)Cc1cc2c(cc1Br)OCCO2
",[C][NH1+1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][C][O][Ring1][=Branch2],2.3274,0.738113726457,3.48635011167846
57506,"C[C@H]1CCC[C@H](OCc2cccc(NC(=O)[C@H](C)[NH+](C)C)c2)C1
",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][O][O][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][=C][Ring1][=C][C][Ring2][Ring1][=Branch1],2.2534,0.846349334803,3.82645745327409
88667,"Cc1cccc(N/C([O-])=C(\C#N)C(=O)Cn2nc3n(c2=O)CCCCC3)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][P][N][/C][Branch1][C][O-1][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch2],0.8563,0.48396812,3.11279438289065
22960,"CC(C)C[NH+]1CC[C@H](N2CCOCC2)C[C@H]1C
",[C][C][Branch1][C][C][C][NH1+1][C][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C@H1][Ring1][N][C],0.4104,0.787282167112,4.75222176214081
61439,"CC(C)(O)CC[NH+]1CCN(c2ccc(F)cc2)CC1
",[C][C][Branch1][C][C][Branch1][C][O][C][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],0.6916,0.854789066748,3.55718856616603
46267,"C[NH+](CC(=O)NC1(C#N)CCCCCC1)[C@@H]1CCCc2ccccc21
",[C][NH1+1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][C][Ring1][=Branch2][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.31148,0.827832482816,4.03265181963464
110439,"CC[C@H]1CCCN(C(=O)NCc2ccccc2C)C1
",[C][C][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P],3.32662,0.871996384193,2.33532637341824
186566,"COc1ccc([C@@H]2CCCN2C(=O)Nc2ccc3oc(C4CC4)nc3c2)c(OC)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][P][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Ring1][Branch2][=C][Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N],5.0914,0.611812061865,2.79908604820138
214340,"Fc1cc(CNc2ncnc3[nH]cnc23)ccc1Oc1cccnc1
",[F][C][=C][C][Branch1][S][C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=C][C][=C][Ring1][P][O][C][=C][C][=C][N][=C][Ring1][=Branch1],3.2914,0.571281649311,2.52202420914961
89051,"O=C(CC1=c2ccccc2=[NH+]C1)OCC(=O)N1CCc2ccccc21
",[O][=C][Branch1][#C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],-0.9263,0.770986840966,3.15639054070773
5532,"C[NH2+]Cc1ccc(OCc2c[nH+]cn2C)c(Cl)c1
",[C][NH2+1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][NH1+1][=C][N][Ring1][Branch1][C][C][Branch1][C][Cl][=C][Ring1][#C],0.7648,0.868668250407,4.25717651196477
210001,"NC(=O)c1ccc(NCc2cc(Cl)cs2)cc1Cl
",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][C][=C][Ring1][=C][Cl],3.7659,0.876325729815,2.32682496445345
10717,"COc1ccccc1NC(=O)c1sc2ncn(C[C@@H](O)CO)c(=O)c2c1C
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][C][=Ring1][N][C][=Ring1][#C][C],1.38052,0.593214585844,2.76316810968046
16263,"CN(C[C@H]1CCCCO1)C(=O)c1cc2ccccc2c(=O)[nH]1
",[C][N][Branch1][#Branch2][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],2.1692,0.947739089744,2.70046598854568
244247,"CC(C)n1nc(C[NH2+]CCCO)c(-c2ccccc2)n1
",[C][C][Branch1][C][C][N][N][=C][Branch1][#Branch1][C][NH2+1][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P],0.9718,0.750647487736,3.5182526374967
16580,"CCC(=O)N(C)c1ccccc1C(=O)Nc1ccc2c(c1)OCCO2
",[C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],3.0829,0.917310808259,2.12527160454067
119786,"CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)cc1Br
",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=N][/C][=N][/N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@H1][C][=C][C@@H1][Ring1][Branch2][C][Ring1][Branch1][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1][Br],3.0462,0.429271236072,5.23986084215242
198554,"CC[C@@](C)([NH2+]CC(=O)N[C@@H](C)C(C)C)C(=O)[O-]
",[C][C][C@@][Branch1][C][C][Branch1][P][NH2+1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],-1.3709,0.612295174605,4.66761622612145
151999,"COc1ncccc1C(=O)OCc1nnc(-c2ccccc2)n1C
",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C],2.2427,0.671366454327,2.15005353977597
190438,"CC(=O)Nc1cc(NC(=O)C(C)(C)F)ccc1F
",[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][=C][C][=C][Ring1][=N][F],2.4707,0.871755128077,2.12557712811958
175353,"C=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)c3cc(C)nc4ccccc34)C[C@H]2C(=O)OC)CC1
",[C][=C][Branch1][C][C][C@@H1][C][C][=C][Branch2][Ring2][=Branch2][C][N][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][=C],4.19152,0.510155372711,3.71989532619465
77561,"CN(Cc1nc2c(F)cccc2[nH]1)[C@@H]1CCSC1
",[C][N][Branch2][Ring1][C][C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C@@H1][C][C][S][C][Ring1][Branch1],2.6393,0.922417481377,3.11405399986985
117432,"C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCc1c(C)nn(C)c1C
",[C][=C][C][C@@H1][C][C][=C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C],4.44404,0.680897309306,3.521567739628
214022,"CC(=O)Nc1ccc(OC(=O)[C@H](NC(=O)c2cccs2)C(C)C)cc1
",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1],3.0665,0.605168869544,2.47916300274817
16255,"COc1ccc(/C=C\C(=O)N2CCN(c3nccn3-c3ccc(C)cc3)CC2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][/C][=C][\C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N][O][C],3.55992,0.544274388765,2.34620672567353
82853,"Cn1c(-c2nnc(SCC(=O)Nc3cccc(F)c3)o2)cc2ccccc21
",[C][N][C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][P][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2],4.0982,0.506565871645,2.2891963760392
104576,"CC1(C)Cc2cc([C@@H]3NC(=O)[C@@H]4CCCCN43)ccc2O1
",[C][C][Branch1][C][C][C][C][=C][C][Branch1][P][C@@H1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring1][S][O][Ring2][Ring1][Ring2],2.383,0.862067905137,3.47253381927478
248398,"Cc1ccc2c(Nc3ccc(C)c(C)c3)c(C(=O)N3CCCC[C@@H]3C)cnc2n1
",[C][C][=C][C][=C][C][Branch1][S][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=N][C][Ring2][Ring1][Branch2][=N][Ring2][Ring1][N],5.31326,0.637448948637,2.85464454028298
107722,"S=C(NCc1ccco1)Nc1ccc(Nc2ccccc2)cc1
",[S][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],4.5098,0.576826946718,1.85594452410506
216348,"Cc1nn(C)cc1C[NH+]1CCCCC[C@@H]1c1cccc(F)c1
",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.56782,0.922716227611,4.22642531427113
224406,"CC[C@@H](CNC(=O)N[C@@H]1CCC[C@@H]1C(N)=O)c1ccccc1
",[C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1334,0.754680539169,3.13873396552671
182209,"O=C(COc1cccc(-c2nnco2)c1)N(C1CCCC1)C1CC1
",[O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1],3.049,0.806145307948,2.44977807871529
198116,"C/[NH+]=C(/NC[C@H](C)C#N)NC[C@@H]1CCC[NH+](C)C1
",[C][/NH1+1][=C][Branch1][=Branch2][/N][C][C@H1][Branch1][C][C][C][#N][N][C][C@@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1],-2.68362,0.342996833229,5.81262187552294
174823,"COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cc(C)ccc1C
",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C],4.23754,0.388607507654,2.31079844026752
95154,"CCN(C1CC[NH+](Cc2ccc(F)c(C(F)(F)F)c2)CC1)S(C)(=O)=O
",[C][C][N][Branch2][Ring2][Ring1][C][C][C][NH1+1][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][C][Ring2][Ring1][C][S][Branch1][C][C][=Branch1][C][=O][=O],1.6733,0.792862488145,3.73939704559111
71370,"COc1cc(C2=Nn3c(nnc3-c3ccc4ccccc4c3)SC2)cc(OC)c1OC
",[C][O][C][=C][C][Branch2][Ring1][S][C][=N][N][C][=Branch2][Ring1][Ring2][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][C][Ring2][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C],4.4822,0.442915790869,2.56709908821778
84116,"CC(CO)(CO)NC(=O)CN1CCN(c2ccc(F)cc2)C1=O
",[C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O],-0.0728,0.702965862155,2.47792658616065
150676,"CCOc1ccc(C2(CNC(=O)c3ccc(Br)cc3F)CCOCC2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],4.4651,0.695978584882,2.29433095684302
120006,"O=C(C[C@H](O)c1cccc(F)c1)N1CCC[C@H]1c1cccc2c1OCCO2
",[O][=C][Branch1][P][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1],3.3841,0.877701538684,3.13615775831377
25013,"Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)coc2c1
",[C][C][=C][C][=C][C][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=C][O][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],3.42862,0.616226888434,2.41691803989383
204720,"O=C(CN1C(=O)S/C(=C\c2ccncc2)C1=O)N1CCOCC1
",[O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][S][/C][=Branch1][#Branch2][=C][\C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][N][C][C][O][C][C][Ring1][=Branch1],0.9767,0.778246590954,2.31588382891789
156113,"CC(C)C[C@@H](O)C1CC[NH+](Cc2cc(F)cc(Cl)c2)CC1
",[C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][C][NH1+1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C],2.681,0.85440706938,4.22271645262474
6747,"C[C@H](C(=O)Nc1cnn(C)c1)N1CC2(CCOCC2)Oc2ccccc2C1=O
",[C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O],1.8311,0.878570643651,3.62024791727061
168148,"Cc1cccnc1CN1CCN(c2[nH+]ncc3ccccc23)CC1
",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][#C][C][=NH1+1][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S],2.07452,0.744327239516,3.03413594591851
99736,"C[C@@H]1[NH2+]C2(CCCCC2)CO[C@@H]1C
",[C][C@@H1][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][O][C@@H1][Ring1][O][C],1.0599,0.606404744856,5.33237349794127
234079,"O=C(c1ccc(NCc2ccccc2)nc1)N1CCCN(c2ncccn2)CC1
",[O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][N][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N],2.8362,0.719456247826,2.13915633475915
171188,"Cc1cc(F)cc(C(=O)N2C[C@H](C(N)=O)CC[C@H]2C)c1
",[C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C@H1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],1.86012,0.902955954978,2.94024266090072
133616,"CCSC[C@@H](C)N(C)C(=O)CCn1cc(C)cn1
",[C][C][S][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1],2.18162,0.763657004139,3.29166417979981
9220,"CC[NH+]1CCN(CCC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)CC1
",[C][C][NH1+1][C][C][N][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1],0.3361,0.850893015403,3.75232161478831
63275,"Cc1ccc(C(=O)NC(Nc2c(C)n(C)n(-c3ccccc3)c2=O)(C(F)(F)F)C(F)(F)F)cc1
",[C][C][=C][C][=C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][P],4.45564,0.395796429045,2.72352496393612
21393,"Cc1cc([C@H](C)NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c(C)o1
",[C][C][=C][C][Branch2][Ring1][P][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C][O][Ring1][#Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Branch2],2.92024,0.836798655291,3.11320928447157
208992,"C=Cc1ccc(Cn2nc3n(C)c(=O)c4ccc(C(=O)N[C@@H](C)CC)cc4n3c2=O)cc1
",[C][=C][C][=C][C][=C][Branch2][Ring2][O][C][N][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][=C][Ring1][=N][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=C],2.5675,0.506953203847,3.02677371564892
88072,"Cc1ccncc1NC(=O)NCCn1cc[nH+]c1
",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1],0.82732,0.851538839723,3.42587311829961
156483,"COCc1cc(C(=O)N(Cc2ccco2)C[C@@H]2CCCO2)no1
",[C][O][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1][=N][O][Ring2][Ring1][Ring2],2.2354,0.780249853055,2.9593744167979
56294,"Cc1ccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][O][C@H1][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Ring1][N][=O][C][=Branch1][C][=O][N][Ring1][P][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],3.94064,0.579300209965,2.89714697730515
122594,"Cc1ccc(S(=O)(=O)CCC(=O)Oc2ccc(Cl)cc2Cl)cc1
",[C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][=Branch1],4.07122,0.564005458153,1.96649581692988
236967,"Cc1cnc(C(C)(C)NC(=O)c2cccc(C(=O)OC(C)(C)C)c2)s1
",[C][C][=C][N][=C][Branch2][Ring2][Ring2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][S][Ring2][Ring1][Branch2],4.07192,0.803806548268,2.54200439346711
102886,"COc1cccc(OCC2CCN(C(=O)c3cnc4c(c3)NC(=O)CO4)CC2)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O],2.3523,0.833873204347,2.49806547097178
179097,"O=C(c1c[nH]c2ncccc12)N1CCC[C@H]1Cn1cccn1
",[O][=C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=C][C][=N][Ring1][Branch1],2.0642,0.80760063234,2.94496323283984
220907,"Cc1cccc(C)c1NC(=O)N[C@H](C)c1ccc(-c2cncnc2)cc1
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N],4.64314,0.690814394437,2.52415917160963
70793,"Cc1nonc1NC(=O)c1cccc(C(F)(F)F)c1
",[C][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],2.64912,0.908003364401,2.19735633997422
113516,"CN(C)c1ncnc(NCc2ccc(Cl)cc2)c1[N+](=O)[O-]
",[C][N][Branch1][C][C][C][=N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],2.7163,0.671911449994,2.23244547719609
112069,"Cc1cc(C)c(N(C=O)C(=O)[C@H]2[C@H](C)[C@@H]3C=C[C@H]2C32CC2)c(C)c1
",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][N][N][Branch1][Ring1][C][=O][C][=Branch1][C][=O][C@H1][C@H1][Branch1][C][C][C@@H1][C][=C][C@H1][Ring1][#Branch1][C][Ring1][Branch1][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],3.94956,0.602480944654,5.47258554721133
155625,"Cc1ccccc1Cc1noc(C[NH+](C[C@H](C)O)C2CCCCC2)n1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][O][C][Branch2][Ring1][Ring1][C][NH1+1][Branch1][#Branch1][C][C@H1][Branch1][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][P],2.06722,0.810601162744,4.14439412732694
246491,"C=C(Cl)CN1C[C@@H](c2ccccc2C)OC[C@H]1C
",[C][=C][Branch1][C][Cl][C][N][C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C@H1][Ring1][=N][C],3.50932,0.810475383226,3.36223100944991
187615,"c1cc(-c2nc(C3CC3)no2)c2cc[nH]c2c1
",[C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][P],3.0953,0.719572751456,2.31380504337902
62238,"CCOc1ccc2c(c1)=[NH+][C@@H](SCC(=O)Nc1ccc(Cl)cn1)[NH+]=2
",[C][C][O][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=NH1+1][C@@H1][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][NH1+1][=Ring2][Ring1][C],-1.7968,0.600026648536,4.13398804882242
12501,"Cc1ccc2ncc(CN3CCN(Cc4ccc(Cl)nc4)CC3)n2c1
",[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][C][Ring1][=C][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2],3.00892,0.666941065399,2.4430480749543
118757,"CCC[C@@H](C)[C@H]([NH2+]CC)[C@@H](C)c1ccncc1
",[C][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][Ring2][NH2+1][C][C][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.5732,0.771347375985,4.29501053055325
134729,"O=C(c1ccc(N2CCCS2(=O)=O)cc1)N(CCCN1CCOCC1)c1ccccc1
",[O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5956,0.65621542226,2.42433293437163
16706,"CC(C)Cn1cc(NC(=O)C[C@H](NC(N)=O)c2cccs2)cn1
",[C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring2][Ring1][Ring1],2.3388,0.724237445924,2.91943226697012
41704,"COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnnn2-c2ccc(O)cc2)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][S][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=N],2.8409,0.554643451579,2.78431066389081
209043,"CC(C)(C[NH2+][C@@H]1CCCC[C@H]1[C@@H]1CCC[NH2+]1)NS(C)(=O)=O
",[C][C][Branch1][C][C][Branch2][Ring1][C][C][NH2+1][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][C][C][NH2+1][Ring1][Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O],-0.8378,0.625002531899,5.47315878083853
207312,"C#CCN1CCN(c2cccc(F)c2[N+](=O)[O-])CC1
",[C][#C][C][N][C][C][N][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][S],1.4891,0.475360688909,2.40913341377125
69671,"C[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccc2c(c1)OCCCO2
",[C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],2.672,0.690881183716,3.72777714521467
134486,"CC(C)Oc1nnc(SCc2nc3ccccc3c(=O)[nH]2)s1
",[C][C][Branch1][C][C][O][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][S][Ring2][Ring1][C],2.8541,0.717408196225,2.63174093960434
68337,"CC(C)n1cc(NC(=O)Nc2cccnc2Cl)cn1
",[C][C][Branch1][C][C][N][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=N][Ring1][S],3.1564,0.836108363329,2.28406868227633
224215,"O=S(=O)(CCN1CCN(c2ccccc2)CC1)c1ccccc1
",[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2825,0.844866243422,1.7807586019061
166401,"Cc1ccc(OCCC[C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1
",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring2][Ring1][#Branch1],4.33862,0.720321716619,2.73241302760742
102463,"CN(Cc1cccs1)C(=O)CSc1ccc2ccccc2n1
",[C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],4.047,0.638525111767,2.17251374180214
8769,"COc1ccccc1[C@H]1CC(=O)N=C(SCC(=O)Nc2nccs2)[C@H]1C#N
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C@H1][Ring1][P][C][#N],3.07578,0.817024499407,3.43897157526605
10427,"CC(C)[C@]1(O)CN(C(=O)CNC(N)=O)C[C@H]1C
",[C][C][Branch1][C][C][C@][Branch1][C][O][C][N][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=O][C][C@H1][Ring1][=N][C],-0.4799,0.648779732036,3.71023167578806
61624,"Cc1ncsc1CN(Cc1ccccc1)C(=O)C1=NNC(=O)CC1
",[C][C][N][=C][S][C][=Ring1][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1],2.24632,0.907546339199,2.58878598124754
127483,"COc1ccc(-c2nnn(CC(=O)Nc3cccc(Br)c3)n2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][=N][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1][O][C],2.7585,0.658603193089,2.07389310692728
246082,"CCC(=O)Nc1cccc(NC(=O)N2CCC(CCc3ccccc3)CC2)c1
",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1],4.9118,0.716712977229,1.94316480961993
161272,"Cc1c(F)cc(C(N)=O)cc1NC(=O)c1ncccc1C(F)(F)F
",[C][C][=C][Branch1][C][F][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],2.89912,0.83506698724,2.36392895783617
172542,"Cc1oc(C)c(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c1C
",[C][C][O][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][=Ring2][Ring1][=Branch1][C],2.31356,0.88651327864,3.37610316598097
153302,"C[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NC[C@@H]1CCCO1
",[C][C@H1][Branch1][=C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1],3.0559,0.897042153296,2.76132489533295
82491,"Cc1cc(Br)ccc1NS(=O)(=O)c1cccc(C#N)c1
",[C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],3.43,0.902040552887,1.95917257860822
90807,"CCc1ccc(O)c(NC(=O)[C@@H](C[NH3+])c2ccccc2)c1
",[C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],1.9188,0.738331288745,2.90775086345062
180198,"Cc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCCCC4)c23)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][Ring1][=C][C][=C][Ring2][Ring1][O],3.57634,0.633229668104,3.31498523697036
7797,"O=C(NC1CC[NH+](CC2(O)CCCCC2)CC1)c1nc2ccccc2s1
",[O][=C][Branch2][Ring1][Branch2][N][C][C][C][NH1+1][Branch1][=N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],1.7686,0.769721150369,3.48470155424099
159851,"C#CCNC(=O)[C@@H]1CCO[C@H]1C
",[C][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][O][C@H1][Ring1][Branch1][C],0.1608,0.610194688314,3.77110805395674
23835,"Cc1cc(NC(=O)c2cc(Cl)c[nH]2)n(Cc2ccccn2)n1
",[C][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring2][Ring1][Branch1],2.86862,0.77107880462,2.49032555498895
206791,"CC(=O)c1cccc(NCC(=O)N2CCCc3ccccc32)c1
",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2],3.2805,0.86699837353,1.98114466807873
140949,"CC1(C)CCC[C@@H]1NC(=O)NC[C@@H](O)C1CCCC1
",[C][C][Branch1][C][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C][C][C][C][Ring1][Branch1],2.4154,0.733079555188,3.37429724106089
108079,"Cc1ccc2oc(=O)n(CC(=O)N3CCC[C@@]4(CCOC4)C3)c2c1
",[C][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],1.93202,0.848807710635,3.55056670502606
29013,"CCNC(=O)Cc1cc(-c2ccc(C)cc2)on1
",[C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][N][=Ring1][N],2.32862,0.898772125046,1.97481452101454
32765,"Cc1noc(C)c1[C@@H](C)NC(=O)CCOc1ccc2ccccc2c1
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.09094,0.707607921592,2.6569332886778
199318,"Cc1n[nH]c(C)c1C[C@H](C)C(=O)Nc1ccc(CN2CCOCC2)cc1
",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N],2.67604,0.831454892314,2.75484170799217
19323,"O=C(Cn1cnc2cc(F)ccc2c1=O)NCc1ccco1
",[O][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][N][C][C][=C][C][=C][O][Ring1][Branch1],1.445,0.798882767923,2.09994093960434
189179,"O=C(N[C@]1(C(=O)[O-])CCSC1)c1nnn[n-]1
",[O][=C][Branch1][S][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][S][C][Ring1][Branch2][C][=N][N][=N][N-1][Ring1][Branch1],-2.8158,0.629931261352,5.19268846934461
35737,"Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)n2N)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][N][=C][Branch2][Ring1][N][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][N][Ring2][Ring1][=Branch1][N][C][=C][Ring2][Ring1][=N],4.21012,0.333206629711,2.65278211260209
176270,"CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(-c2nnco2)cc1
",[C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O],4.0808,0.608989512338,2.23822637096054
66081,"Cc1ccc([C@@H](N)c2cc(Br)ccc2Cl)s1
",[C][C][=C][C][=C][Branch1][P][C@@H1][Branch1][C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][#C],4.52052,0.827909007864,2.75095539242154
63607,"O=C(c1cnccn1)N1CC[C@H](n2cnnc2-c2ccccc2)C1
",[O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C@H1][Branch1][S][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S],1.8223,0.740569227048,2.82343121618782
52074,"Cc1nc2c(c(C)c1CCC(=O)N1CCCSCC1)c(=O)[nH]n2C
",[C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][N][Ring2][Ring1][Ring2][C],1.77654,0.924395420194,2.86585875117716
4248,"CC(C)(C)Sc1ccc(NC(=O)NCC2(O)CCCCCC2)cc1
",[C][C][Branch1][C][C][Branch1][C][C][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],4.784,0.516797396846,2.40501121960425
101152,"COc1ccc([C@@H]2OCC[C@H]2C[NH2+]C(C)C)cc1F
",[C][O][C][=C][C][=C][Branch1][#C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][NH2+1][C][Branch1][C][C][C][C][=C][Ring1][S][F],1.8837,0.890275264582,3.98259012930472
140857,"C[NH+](C)CC(C)(C)CNS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C
",[C][NH1+1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@][C][C][C@@H1][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C],0.4719,0.719381511213,5.24407863219751
238191,"CCCN(CC#N)Cc1csc2ccccc12
",[C][C][C][N][Branch1][Ring2][C][C][#N][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.63688,0.731226368816,2.41405684871654
158888,"CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccccc2O)cc1
",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][S],3.6291,0.788559569687,1.7522782345123
246756,"CC1=C[C@H]2C(=O)NC(CSCC(=O)Nc3ncc(C)s3)=N[C@H]2S1
",[C][C][=C][C@H1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][C@H1][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1],2.24442,0.834713842125,4.17289582980461
87859,"CN[C@]1(C#N)CC[C@H](SCCS(C)(=O)=O)C1
",[C][N][C@][Branch1][Ring1][C][#N][C][C][C@H1][Branch1][N][S][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=C],0.79848,0.8062488039,4.14141189422672
242949,"Cc1ccc(CN(C(=O)Nc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][#C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],3.21622,0.898515467359,2.45789580222059
11870,"CCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)nc2sc(C)c(C)c2c1=O
",[C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring2][Ring1][Branch2][=O],4.12774,0.5751160905,3.36403958808422
173729,"CCOc1cc(NCc2cn[nH]c2N)ccc1[N+](=O)[O-]
",[C][C][O][C][=C][C][Branch1][O][N][C][C][C][=N][NH1][C][=Ring1][Branch1][N][=C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],1.9109,0.551065845961,2.48222128989693
119331,"C[C@H](NC(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)C(N)=O
",[C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=O],-1.7697,0.593152874602,3.97452807238697
239035,"CC(C)Cn1c(S[C@@H](C)C(=O)N(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3
",[C][C][Branch1][C][C][C][N][C][Branch1][#C][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][P][=O][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch2],3.8076,0.541574879331,3.30403695098621
32994,"CCOc1cccc([C@H]2NC(=O)[C@@H]3COCCN32)c1OC(F)F
",[C][C][O][C][=C][C][=C][C][Branch1][P][C@H1][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][S][O][C][Branch1][C][F][F],1.5159,0.89637468278,3.55230269370993
212697,"COc1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)cn1
",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][C][=N][Ring2][Ring1][=Branch1],2.4649,0.915911696968,2.01560136586293
235673,"C[C@@H](C#N)[C@@](C)(O)c1cccc(Cl)c1
",[C][C@@H1][Branch1][Ring1][C][#N][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.70718,0.810424561179,3.35913621073017
199113,"COCCOc1ccccc1CNc1cc(C)ccc1C
",[C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C],3.94074,0.755104236509,1.79083823581679
146386,"COc1ccc([C@@]2(O)CC(c3ccc(F)cc3)=[N+]3CCCCCN32)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][S][C@@][Branch1][C][O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N+1][C][C][C][C][C][N][Ring1][#Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],3.2858,0.843944370445,3.25137932961379
211536,"NC(=O)CSc1ccccc1NC(=O)Cc1cccs1
",[N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1],2.5067,0.80446465703,2.04451660510804
172704,"CCC(C)(C)NC(=O)[C@@H](C)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1
",[C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],3.5922,0.828665574054,2.78961130915255
245756,"C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(Br)cc1F
",[C][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F],2.3142,0.897083102755,2.92319137884943
170555,"O=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H]1c1ccccc1F
",[O][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.5808,0.468401225905,2.75007784163893
207723,"COc1cccc(CCNC(=O)c2cc3c(Cl)cccc3n2C)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1],3.8128,0.742272049288,2.01212669539273
120324,"C[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)[NH+](C)Cc1cccc(N(C)C)c1
",[C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2],-0.1203,0.777195014607,4.05029742326423
47492,"C[C@@H]1C[C@H](NC(=O)CCCNC(=O)c2ccccc2)CN1c1ccccc1
",[C][C@@H1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.9802,0.734404484618,2.73028616068063
242120,"Cc1ccc([S@](=O)Cc2nc(-c3ccc(C(=O)NCc4ccccc4)cc3)oc2C)cc1
",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][S@][=Branch1][C][=O][C][C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][O][C][=Ring2][Ring1][Branch1][C][C][=C][Ring2][Ring1][#C],5.19624,0.409416591824,2.69647317451931
15252,"Cc1[nH]c(-c2ccc(OCC(=O)[O-])cc2)[nH+]c1C
",[C][C][NH1][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O][=NH1+1][C][=Ring1][S][C],0.24134,0.859277608008,3.70308004137653
35096,"CNC(=S)N/N=C/c1cc(OC)cc(OC)c1
",[C][N][C][=Branch1][C][=S][N][/N][=C][/C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2],1.1316,0.484628929899,2.22658605810897
202853,"CNC(=O)c1c(NC(=O)[C@H](C)SC)sc2c1-c1ccccc1C2
",[C][N][C][=Branch1][C][=O][C][=C][Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][S][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2],3.3689,0.746855996225,3.01738082466242
72355,"COCC[C@H](C)C(=O)Nc1cc(F)ccc1Sc1nccn1C
",[C][O][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][C][=N][C][=C][N][Ring1][Branch1][C],3.3215,0.826874618589,2.88161279581627
85126,"CCCCC[C@H](Br)[C@H](C)c1ccncc1
",[C][C][C][C][C][C@H1][Branch1][C][Br][C@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],4.5289,0.522448730637,3.12069661434982
149209,"COc1ccc(COCCNC(=O)[C@@]2(C)CCCS2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][O][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],2.6137,0.784304638164,2.9945074605823
196605,"O=C(NCc1cccnc1)C1CC[NH+](Cc2ccccc2O)CC1
",[O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=C],0.8985,0.776311410681,3.19511851827573
105862,"Cc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-n1cccc1
",[C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring2][Ring1][C][N][C][=C][C][=C][Ring1][Branch1],3.22272,0.694046263032,2.50380158227056
77759,"CC(C)N(C(=O)[C@H](C)Oc1ccc(F)c(F)c1)C1CCC1
",[C][C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][Ring1][Ring2],3.5216,0.812752910258,2.73657388915373
167010,"C[C@H]1CC[C@H](C)N(C(=O)c2cc(C(C)(C)C)nn2C)C1
",[C][C@H1][C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1],2.9782,0.783407257088,3.20061343980734
51149,"O=C(CO)[C@H](O)[C@@H](O)CO
",[O][=C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O],-2.7381,0.365960639595,3.47292033474889
169625,"O=c1[nH]ncc(N[C@@H]2CCCC[C@@H]2OC2CCCC2)c1Cl
",[O][=C][NH1][N][=C][C][Branch2][Ring1][C][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1][Cl],3.1056,0.884945000683,3.42013963264174
100505,"CCC[C@@H](C[NH3+])[C@H](O)CCC1CCCCC1
",[C][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][Ring1][=Branch1],2.366,0.690809398057,3.7573071357294
229954,"C[C@@H](CCO)N(Cc1ccccc1)C(=O)c1cc(C2CC2)[nH]n1
",[C][C@@H1][Branch1][Ring2][C][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2],2.7004,0.821835680777,2.91063077288728
25478,"Cc1cccc(C)c1NC(=O)CCCN1CCOC[C@@H]1C1CC1
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1],3.13294,0.864786093626,2.72714580247307
157950,"Cc1ccc([C@@H](O)CNC(=O)Nc2ccc(C)cc2F)cc1
",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Branch1],3.29764,0.797220152378,2.29535732344029
195208,"CN(C)C(=O)N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C],1.4259,0.664359848576,2.03170241033647
163348,"COC[C@H](NC(=O)Cc1ccc(C)c(O)c1)c1ccc(C)o1
",[C][O][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1],2.64844,0.857265036729,2.79424786568493
14664,"CCN[C@@]1(C(=O)[O-])CC[C@H]([NH+]2CCC(C(C)(C)C)CC2)C1
",[C][C][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@H1][Branch2][Ring1][Ring1][NH1+1][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][C],-0.0219,0.788776264988,5.22670219984158
85533,"Cn1c(C[C@@H](O)c2ccccc2Cl)nc2ccccc21
",[C][N][C][Branch1][#C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],3.5028,0.782024937266,2.46005692299096
17521,"Cc1ccc(C)c(C[NH2+][C@H](C)c2ccc(C)c(F)c2)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1],3.57556,0.854479336107,3.35977271246464
4573,"O=C(NCCC1=CCCCC1)c1ccccc1O
",[O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],3.0125,0.792513550679,2.03074264492683
87596,"O=C(Cn1cccn1)NCc1ccc(C(=O)N2CCCC2)cc1
",[O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N],1.4355,0.917383214059,1.94335584645259
235491,"CCCC[NH2+]Cc1cccc(OC)c1
",[C][C][C][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],1.5587,0.689498491259,3.10506597030752
81250,"CC(C)c1cc(C(=O)Nc2ccc(N3C(=O)CCCC3=O)cc2)n(C)n1
",[C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][N][Branch1][C][C][N][=Ring2][Ring1][#Branch1],2.8393,0.849810700513,2.33903910484828
132346,"COc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1],1.87382,0.779898152557,2.34225708066614
38463,"Cc1ccc(C)c(OC[C@H](O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c1
",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][O][C][C@H1][Branch1][C][O][C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch2],3.76004,0.696102696208,2.7731056373061
59964,"CCN(C(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1C
",[C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C],4.01022,0.871833854806,1.8496791874573
191096,"CC1(C)CSC[C@@]([NH2+]CCN=[N+]=[N-])(C(N)=O)C1
",[C][C][Branch1][C][C][C][S][C][C@@][Branch1][#Branch1][NH2+1][C][C][N][=N+1][=N-1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][S],0.2473,0.32651835011,5.2255452380442
6190,"C[NH+](C)CCCC[NH2+][C@@H]1CC(C)(C)OC1(C)C
",[C][NH1+1][Branch1][C][C][C][C][C][C][NH2+1][C@@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][C][C],-0.1794,0.644273864853,5.68613888352915
149569,"Cc1ccc(NC(=O)C(=O)N[C@@H](C)C(C)(C)C[NH+](C)C)c(Cl)n1
",[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C][C][Branch1][C][Cl][=N][Ring2][Ring1][=Branch1],0.65732,0.553511351632,3.9536551515855
160756,"COc1ccc(CO/N=C(/N)[C@H]2CCOC2)cc1F
",[C][O][C][=C][C][=C][Branch1][#C][C][O][/N][=C][Branch1][C][/N][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][S][F],1.6596,0.504990223769,3.0054648349567
124654,"COCCC(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccccc1C)CC2
",[C][O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C],1.85852,0.809527348222,2.79595930248765
184653,"CSc1nc(-c2ccccc2)c(NC(=O)COc2ccccc2F)s1
",[C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring2][Ring1][#Branch1],4.6886,0.608011945378,2.14462815925357
7988,"CC1CC[NH+](CCCCNC(=O)c2ccc(-n3cc[nH]c3=S)cc2)CC1
",[C][C][C][C][NH1+1][Branch2][Ring1][N][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][=C][NH1][C][Ring1][Branch1][=S][C][=C][Ring1][N][C][C][Ring2][Ring1][=Branch2],2.35969,0.515932341044,3.5446510279252
25400,"CC1CCC([C@H]2OCCC[C@H]2C[NH2+]C(C)C)CC1
",[C][C][C][C][C][Branch1][S][C@H1][O][C][C][C][C@H1][Ring1][=Branch1][C][NH2+1][C][Branch1][C][C][C][C][C][Ring1][P],2.5797,0.817667684273,4.16252539859018
209054,"CC[C@H](C)[C@@H](C)[NH+](Cc1ccccc1NC(C)=O)C1CC1
",[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][NH1+1][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][C][C][Ring1][Ring1],2.6269,0.792168929714,4.15634611854619
230493,"CC(=O)c1ccccc1C(=O)N(C)[C@@H]1CCCN(c2ccccc2)C1=O
",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],3.1568,0.785022422833,2.60600906196363
232541,"CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCCC[C@@H]43)C2=O)cc1
",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][N][N][=C][Branch1][C][C][C@@][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2],4.1874,0.675310413086,3.74586368900827
65624,"CCS(=O)(=O)N1CCC(NC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][=Branch1],0.2564,0.541958697399,3.54643459847923
236601,"Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccnc4)n3C)c2C)no1
",[C][C][=C][C][Branch2][Ring2][Branch2][N][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][=C][Ring2][Ring1][=Branch1][C][=N][O][Ring2][Ring1][N],3.55606,0.34721576878,2.5891114506019
240411,"C[C@H]1CN(c2cc(CNC(=O)CCCC(C)(C)C)cc[nH+]2)CCO1
",[C][C@H1][C][N][Branch2][Ring1][=N][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=NH1+1][Ring1][P][C][C][O][Ring2][Ring1][#Branch1],2.5584,0.867930593869,3.81821394609192
202455,"CCOC(=O)/C(C#N)=C\c1ccc(N)cc1
",[C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],1.73888,0.363875184981,2.11295232150218
87614,"O=C(CCn1ncc(=O)c2ccccc21)Oc1ccccc1-c1ccccc1
",[O][=C][Branch2][Ring1][Ring2][C][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.0592,0.378221363594,2.10413587486904
200741,"CN(C)C(=O)C[NH+]1CCC(NC(=O)/C=C/SCc2ccco2)CC1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][/C][=C][/S][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][C],0.2782,0.708312685472,4.0083796365692
116049,"Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cncc2ccccc12
",[C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.19902,0.782395719742,2.03626541018979
223373,"COc1ccc([C@@H](C)NC(=O)c2cccc(Br)n2)c(OC)c1
",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2],3.3523,0.810531828173,2.53473462482743
165741,"COC(=O)[C@H](C)NC(=O)c1cc2cc(C)c(C)cc2o1
",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][Ring1][O],2.34094,0.873883242592,2.59375476374669
89454,"CCOc1cc(F)ccc1NC(=O)CC1(C(=O)[O-])CCCCC1
",[C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][C][Ring1][=Branch2],2.2534,0.873056617451,2.58194049412768
81317,"CCc1ccccc1NC(=O)C(=O)NC1CCCC1
",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],2.2463,0.820782458261,1.83631561019118
8664,"O=C(NC[C@@H]1CC[NH+](C2CC2)C1)N1CCN(c2nccs2)CC1
",[O][=C][Branch1][P][N][C][C@@H1][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O],0.0419,0.839262258062,4.28084750338935
35936,"Cc1sc(C(=O)NNC(=O)CCOc2ccccc2)cc1[N+](=O)[O-]
",[C][C][S][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring2][Ring1][Ring2][N+1][=Branch1][C][=O][O-1],2.19482,0.615199115147,2.21087987632067
211219,"CCOc1nc(-n2cnc3ccccc32)ccc1N
",[C][C][O][C][=N][C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=C][Ring1][#C][N],2.4014,0.779256028378,2.23203635611193
42537,"O=C1C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)[NH+]=c3ccccc3=C2O1
",[O][=C][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][C][=Branch1][C][=O][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O][Ring2][Ring1][Branch2],-0.8892,0.717071284303,4.22037550245866
247768,"CCCCC(=O)Nc1nc(-c2cc3cccc(OCC)c3o2)cs1
",[C][C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][=Branch2][O][Ring1][N][=C][S][Ring1][P],5.0837,0.622586964222,2.25526825549504
21947,"O=C=Nc1ccc2c(c1)O[C@@H](F)C(F)(F)O2
",[O][=C][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][O][Ring1][#Branch2],2.3135,0.550814794359,3.94923301479916
52663,"CC(C)(C)[C@H](NC(=O)c1cccc(C(F)(F)F)c1F)C(N)=O
",[C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][F][C][Branch1][C][N][=O],2.4743,0.839268187694,2.81088027425996
174829,"CC[NH2+][C@@H](C)[C@@H]1CCCC(C)(C)CC1
",[C][C][NH2+1][C@@H1][Branch1][C][C][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2],2.5647,0.669835423345,4.34846143230803
46443,"O=C(CCC(=O)N1CCOc2ccccc21)NCCCN1CCOCC1
",[O][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],1.0307,0.744952467903,2.21955479310738
131976,"Cn1ncnc1NC(=O)N1CCCN(c2nccs2)CC1
",[C][N][N][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N],1.0158,0.908251956105,2.68419847541325
90118,"CCOC(=O)c1c([O-])n(C)c2ccccc2c1=O
",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],0.7888,0.746333001853,2.51771024545816
58858,"CC(C)COc1ccc(Cc2c([O-])nc(N)[nH]c2=O)cc1
",[C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][P][C][C][=C][Branch1][C][O-1][N][=C][Branch1][C][N][NH1][C][Ring1][Branch2][=O][C][=C][Ring1][S],1.0513,0.867076900917,2.70108765226241
128578,"CCCCC1CCC(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)CC1
",[C][C][C][C][C][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1],2.8328,0.760691423521,2.70341969171139
34381,"CC(C)n1cnnc1[S@](=O)[C@@H](C)C(=O)N[C@@H](C)c1ccc(F)cc1
",[C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][S@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.3716,0.866413318927,3.71118687482282
33707,"C[NH+](CCc1ccccc1F)C[C@@H]1CCCN(S(C)(=O)=O)C1
",[C][NH1+1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],0.5545,0.844421645644,3.90114042866493
40059,"Cc1ccc([C@@H](CNC(=O)N2CCC(C)(C)C2)N2CCOCC2)cc1
",[C][C][=C][C][=C][Branch2][Ring1][S][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],2.80982,0.906680233237,2.78968280113717
5785,"C[C@@H]1CCN(C(=O)NCCC2CCCC2)C[C@@H]1O
",[C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch1][C][C@@H1][Ring1][S][O],1.979,0.813188808953,3.02920413162185
131799,"COCCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S
",[C][O][C][C][N][C][=Branch1][C][=O][/C][=Branch1][N][=C][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][#C][=S],3.0904,0.609822136416,2.31183482373152
224023,"COC(=O)[C@@]1(F)CCN(c2cncc(-n3nc(C)cc3C)n2)C1
",[C][O][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][N][Branch2][Ring1][=Branch1][C][=C][N][=C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring1][=N][C][Ring2][Ring1][Ring1],1.37054,0.804275525153,3.47674644966242
246907,"CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
",[C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][P],1.701,0.553176604023,2.49595960125087
182073,"CC(C)(C)C(=O)NCCCc1cc(N)n(-c2ccccc2)n1
",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][Branch1][C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N],2.5494,0.83187123268,2.29492764470252
107508,"Cc1cnc(-c2cccc(NC(=O)C(=O)NC[C@H](C(C)C)[NH+]3CCCC3)c2)o1
",[C][C][=C][N][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][O][Ring2][Ring1][O],1.40802,0.663066370169,4.00415326407277
118213,"Cc1ccc(CN[C@@H](CC(F)(F)F)c2ccc(F)cc2)cc1[N+](=O)[O-]
",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],4.82562,0.438305795431,2.71131856048967
15700,"O=C(CN1CCOCC1)N1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1
",[O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][C],0.2683,0.777511440333,2.70185960724618
106123,"C[NH2+]C/C(C)=C/C1CCCCC1
",[C][NH2+1][C][/C][Branch1][C][C][=C][/C][C][C][C][C][C][Ring1][=Branch1],1.7062,0.622680284797,3.84680536231281
16248,"O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)[NH2+]CCC1=NC=N[C@@H]12)c1ccc2c(c1)OCO2
",[O][=C][Branch2][Ring2][Branch2][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][NH2+1][C][C][C][=N][C][=N][C@@H1][Ring1][Branch1][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],0.9362,0.662474305205,4.62360049533558
185448,"CN(C)c1ccc(CNc2cc(C(=O)[O-])[nH]n2)cc1
",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][P][C][N][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][N][=Ring1][Branch2][C][=C][Ring1][S],0.4513,0.83119693818,2.69725097545485
55649,"O=C(CCCC(=O)c1ccccc1)Nc1ccc(Cl)cn1
",[O][=C][Branch1][S][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],3.7267,0.803655280761,1.81815208197063
117931,"CCN(Cc1ccnc(Cl)c1)Cc1cccc(C)n1
",[C][C][N][Branch1][=N][C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1],3.46052,0.765946592774,2.26081048198606
213002,"C[NH2+][C@H](c1cscc1C)[C@H]1CCOC2(CCC2)C1
",[C][NH2+1][C@H1][Branch1][=Branch2][C][=C][S][C][=C][Ring1][Branch1][C][C@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2],2.64012,0.890943295936,5.10894340163624
23994,"CC[N+](CC)=C1S[C@H]2CS(=O)(=O)C[C@H]2S1
",[C][C][N+1][Branch1][Ring1][C][C][=C][S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][S][Ring1][#Branch2],1.0403,0.709594332557,4.66454228575159
11490,"C[C@H](Cc1ccsc1)NC(=O)[C@H]1C=C[C@@H]([NH3+])C1
",[C][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][=C][C@@H1][Branch1][C][NH3+1][C][Ring1][=Branch1],0.9819,0.781177099214,4.38453137752543
103731,"COC[C@@H]1CCCN(C(=O)Cc2cccc(OC)c2)C1
",[C][O][C][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][P],2.1227,0.830435004713,2.3552148177278
96491,"C#Cc1cccc(N(C(=O)[C@H]2Cc3ccccc3O2)C(C)C)c1
",[C][#C][C][=C][C][=C][C][Branch2][Ring1][O][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1],3.413,0.796875634859,2.95016047702929
110066,"CCCN[C@]1(C#N)CCC[C@@H](n2cc(I)cn2)C1
",[C][C][C][N][C@][Branch1][Ring1][C][#N][C][C][C][C@@H1][Branch1][O][N][C][=C][Branch1][C][I][C][=N][Ring1][=Branch1][C][Ring1][=C],2.86478,0.836192583798,3.92001137144086
85711,"CCc1nc2n(n1)CCC[C@H]2NC(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1
",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],3.1603,0.903393709793,3.80003641999636
58188,"Cc1cccc(SCc2cc(N)cc[nH+]2)c1
",[C][C][=C][C][=C][C][Branch1][=C][S][C][C][=C][C][Branch1][C][N][=C][C][=NH1+1][Ring1][#Branch1][=C][Ring1][#C],2.68362,0.821553469194,3.45029061581656
215419,"COc1ccccc1COC1CCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C],3.9419,0.797767665802,2.92285292174167
152003,"COCCCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1cccc(F)c1
",[C][O][C][C][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C@H1][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.7975,0.655730539359,2.70096749429584
216449,"O=C(NCc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)CCC2
",[O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],3.4052,0.65667483186,1.95076494779901
31240,"O=C(NCCC[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
",[O][=C][Branch1][N][N][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][P],0.5505,0.650546390525,3.29715515907357
4601,"CC(C)N(CC#N)C(=O)CC12CC3CC(CC(C3)C1)C2
",[C][C][Branch1][C][C][N][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],3.35348,0.72403998511,3.92779981238417
216147,"CC(C)Oc1cccc(-c2nnc(CCC(=O)N3CCSCC3)c([O-])n2)c1
",[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][N][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][C][Branch1][C][O-1][=N][Ring1][P][=C][Ring2][Ring1][#Branch1],1.9074,0.752019009249,2.9766514363635
214396,"FC(F)(F)c1ccc(NN2CCCCC2)cn1
",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][#Branch2][N][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][=N],2.9132,0.860501698818,2.45638581260979
167824,"CN(CC(=O)NC(C)(C)C)C(=O)c1cc(N2CCCC2=O)ccc1Cl
",[C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl],2.4535,0.890136500765,2.27385399163014
220261,"COc1nc2ccccc2nc1NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1
",[C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N],3.3073,0.887683003466,2.79794520527238
112919,"Cc1nc(NC[C@H]([C@@H]2CCOC2)N2CCOCC2)c2cc[nH]c2n1
",[C][C][=N][C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][#Branch1],1.41552,0.871847684084,3.61400719568203
172454,"C[C@H](CN(C)C(=O)CCc1nc2ccccc2o1)C(=O)[O-]
",[C][C@H1][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][O-1],0.6048,0.791646468975,3.14475040487938
86026,"O[C@@H](C[C@@H]1CCC[NH+]1Cc1cc[nH]n1)c1cccs1
",[O][C@@H1][Branch1][P][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],1.1422,0.777916276797,5.30887843701159
43411,"CC[C@H](C)NC(=O)CCNC(=O)NCc1cccc(C)n1
",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1],1.49402,0.718721024657,2.50995915819503
149900,"C[N+](C)([O-])CC[C@H](c1ccc(Cl)cc1)c1ccccn1
",[C][N+1][Branch1][C][C][Branch1][C][O-1][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],3.8312,0.600289454609,2.9895438663108
238441,"CCS(=O)(=O)c1ccc([C@H](C)N[C@@H](C)c2csc(C(C)C)n2)cc1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],4.4719,0.751099750627,3.16574815076162
53894,"Cc1nccn1-c1cncc(N2CC[NH+]3CCCC[C@@H]3C2)n1
",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][N][=C][C][Branch1][#C][N][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring1][S],0.22812,0.883440590696,4.64799823058558
224364,"C=CCN(CC=C)C(=O)[C@@H](C)Nc1ccc2c(c1)OCCO2
",[C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.4588,0.785736720798,2.98165694919793
171695,"CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O
",[C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][Branch1][C][N][=O],1.9612,0.872947668571,3.14584575826252
124745,"COc1nn(C)cc1C(=O)Nc1nc2c(cc3c4c(cccc42)CC3)s1
",[C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][=Branch2][S][Ring1][#C],3.5425,0.589378025467,2.66302948946366
57762,"CC(/C=C/c1ccco1)=N\NC1=N[C@@H]2[NH+]=c3ccccc3=C2N=[NH+]1
",[C][C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][=N][\N][C][=N][C@@H1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][N][=NH1+1][Ring1][=N],-1.991,0.479411536611,4.96513284132324
150986,"O=C(CNC(=O)N1CC(O)=Nc2ccccc21)Nc1nccs1
",[O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][=N][C][=C][S][Ring1][Branch1],1.8994,0.803034727412,2.76708802472209
16879,"O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cc(=O)c2ccccc2o1
",[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O],4.6165,0.481530904914,2.10371856164328
173522,"Cc1cc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n(-c3ccc(F)cc3)c(=O)c2[nH]1
",[C][C][=C][C][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][#C][NH1][Ring2][Ring2][C],3.74132,0.327644431397,2.48164406278933
222848,"Cc1noc2ncnc(N3CC[C@@H](NC(=O)c4ccccn4)[C@H](O)C3)c12
",[C][C][=N][O][C][=N][C][=N][C][Branch2][Ring1][O][N][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][C][O][C][Ring1][S][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1],0.69082,0.717833917623,3.34858384215242
96003,"Cc1n[nH]cc1CNC(=O)CSc1ccc(Br)cc1
",[C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],2.88912,0.816574690769,2.59275150762708
60924,"C[C@@H]1CCN(C(=O)NCCCc2ccc(N(C)C)cc2)C[C@@H]1O
",[C][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C@@H1][Ring2][Ring1][Branch1][O],2.0975,0.820653573769,2.92806102950875
122857,"CC(C)(C)n1nnn(CN(Cc2cccs2)CC(F)(F)F)c1=S
",[C][C][Branch1][C][C][Branch1][C][C][N][N][=N][N][Branch2][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][C][=S],3.64759,0.738479718542,3.15727798637334
95019,"COc1cc2c(cc1OC)[C@@H]1c3ccccc3[C@](C#N)(C2)N(C(=O)c2ccccc2)[C@@H]1O
",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][Ring1][C][#N][Branch1][Ring2][C][Ring1][P][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][Branch1][O],3.58508,0.67509683889,4.37934067817448
13999,"CC[NH+](CC)C1(C(=O)c2ccc(F)cc2)CCCC1
",[C][C][NH1+1][Branch1][Ring1][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][=C],2.2459,0.811235117195,3.43794183176835
111332,"CC(C)Oc1cccc(/C=C/C(=O)NCc2ccc[nH]2)c1
",[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][S][/C][=C][/C][=Branch1][C][=O][N][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][P],3.1315,0.790045922234,2.35944669735525
91356,"C#CCN(C(=O)NC1CC1)[C@@H]1CCS(=O)(=O)C1
",[C][#C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],-0.0193,0.742744930059,3.25043353235858
76536,"C[C@@H](Cn1cc(Br)cn1)N[C@@H]1CCN(C2CCCCC2)C1=O
",[C][C@@H1][Branch1][N][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][N][C@@H1][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O],2.5573,0.866284967586,3.35622311646893
16946,"Cc1cc(N2CCC([NH2+]CCO)CC2)n2c(nc3ccccc32)c1C#N
",[C][C][C][=C][Branch1][#C][N][C][C][C][Branch1][Branch1][NH2+1][C][C][O][C][C][Ring1][#Branch2][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][#Branch1][C][#N],1.1921,0.749746311497,3.49822395100212
47522,"Cn1ncnc1CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1
",[C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],0.9686,0.817965888718,2.31241811867533
183447,"CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
",[C][C][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],2.884,0.537925132602,2.70268327485376
206956,"CCN(Cc1cccc(C)c1)C(=O)CNC(=O)Cc1ccccc1
",[C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.70242,0.847336879389,1.8320981886054
134776,"Cc1cc(C)n(-c2nc3c(c(=O)n(CCC(C)C)c(=O)n3C)n2C)n1
",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=N][C][N][Ring1][P][C][N][=Ring2][Ring1][Branch2],1.28234,0.722299966231,2.64550955994243
54803,"CC(=O)CSc1ncc2cnccn12
",[C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1],1.4104,0.721298651494,2.74286097030752
214895,"CCc1ccc(Oc2ncnc(Oc3ccccc3)c2N)cc1
",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=N][C][=N][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][N][C][=C][Ring2][Ring1][Branch1],4.2058,0.734113744066,2.02654023221608
28490,"C=CCN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O
",[C][=C][C][N][C][=Branch1][C][=O][S][/C][=Branch1][#C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][S][=O],2.8171,0.366012971256,2.36417257860822
121622,"CC[C@H](NC(=O)N1CCCN(c2nccs2)CC1)c1ccc(OC)cc1
",[C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],3.5247,0.849746399057,2.66219409884456
140444,"CCC1(CC)Nc2c(c(C)nn2C)NC1=O
",[C][C][C][Branch1][Ring1][C][C][N][C][=C][Branch1][#Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][N][C][Ring1][=N][=O],1.65132,0.806269562047,3.43802360951649
111117,"O=C(Nc1nnc(Cc2c[nH]c3ccccc23)s1)c1ccccc1
",[O][=C][Branch2][Ring1][=Branch2][N][C][=N][N][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.8625,0.576120114346,2.01983692099977
63564,"CC(C)c1ccc(OCC(=O)N2CCOC23CCCCC3)cc1
",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],3.708,0.82580437047,2.91794564109599
223216,"CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2)c1=O
",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O],2.2119,0.777812116821,1.83189500649083
169091,"CN(C(=O)c1cccc(C(F)(F)F)c1F)c1cccc2ncccc12
",[C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][F][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.6693,0.602812456543,2.30525993182882
23858,"Cc1cc(CNC(=O)CCc2nc3ccccc3[nH]2)ccc1F
",[C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch1][F],3.25942,0.747203918543,1.99674257017663
30931,"C[C@@H]1CCN(C(=O)CCCc2ccccc2)C[C@@H]1O
",[C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][P][O],2.2386,0.904893936505,2.65997324493123
40516,"Cc1nc(C)c(C[NH2+][C@@H]2c3ccccc3C[C@H]2C)s1
",[C][C][=N][C][Branch1][C][C][=C][Branch1][P][C][NH2+1][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][S][Ring2][Ring1][C],2.75684,0.910270925448,4.11621939877738
132823,"O=C(NC[C@@H](CCO)c1ccccc1)c1ccn(-c2ccccc2)n1
",[O][=C][Branch1][P][N][C][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O],2.7683,0.693599792616,2.55604197832888
162429,"N#C/C(=C\C1=Cc2ccccc2OC1)C(=O)c1cccc2c1OCCO2
",[N][#C][/C][=Branch1][S][=C][\C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1],3.56648,0.471494432072,2.80350357853249
67257,"C[C@H](Cc1cccs1)N(C)S(=O)(=O)c1cnc(Cl)nc1
",[C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],2.4432,0.789137858972,3.06369662854856
163433,"CCCC(=O)Nc1ccc(CNC(=O)c2ccc(-n3ccnc3)cc2)cc1
",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1],3.5409,0.658978070756,1.95533187899778
66057,"C[C@@H](NC(=O)Nc1ccccc1CS(C)(=O)=O)c1ccc2ccccc2c1
",[C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.2671,0.663811627618,2.49121648215009
36530,"Cc1cc(C)nc(SCc2ccccc2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n1
",[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][=Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][#C][=N][Ring2][Ring1][S],4.21542,0.391496426818,2.32259715875844
118833,"CCCOc1ccc2ccccc2c1C[NH2+]Cc1ccco1
",[C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1],3.4852,0.708653224406,2.89608951103291
78141,"O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)NCCc1ccc(Cl)cc1
",[O][=C][Branch1][S][C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][NH2+1][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.8932,0.862519489299,4.75225674547668
68533,"COC(=O)c1cc(CNC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)oc1C
",[C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][O][C][=Ring2][Ring1][Ring2][C],3.29492,0.79178411419,3.23644424044912
192019,"Fc1ccc(-c2nc(COc3ccccc3)co2)cc1
",[F][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1],4.0597,0.689845440783,1.81360862459613
133626,"C[C@H]([NH2+]Cc1ccc(Br)cc1)C1CC[NH+](C)CC1
",[C][C@H1][Branch1][=C][NH2+1][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],0.8257,0.834659777767,4.94431035211489
143220,"COc1cc(NC(=O)[C@H]2CCC[NH+](Cc3ccccc3)C2)ccc1NC(=O)c1cccnc1
",[C][O][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],2.7761,0.519163442994,3.62590316731765
46306,"COC(=O)[C@@H](C)O/N=C1\C=C[C@@](C)(C(Cl)(Cl)Cl)C=C1C
",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][/N][=C][\C][=C][C@@][Branch1][C][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring1][O][C],3.8131,0.432026367343,4.53572776938198
63671,"O=C(Cn1c(C(=O)c2cccc(F)c2)nc2ccccc21)NCc1ccc(Cl)cc1
",[O][=C][Branch2][Ring1][P][C][N][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.3762,0.44999991843,2.13597152826592
84149,"C#CCNC(=O)c1ccc(NC[C@H]2CCC[NH+](C)C2)nc1
",[C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][C@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][N][=C][Ring1][#C],-0.2188,0.678286839835,4.27355689619786
234677,"O=c1oc2cccnc2n1CC[NH+]1CCC[C@@H]1c1ccccc1
",[O][=C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.4095,0.800838222586,4.20358730213319
199775,"CCc1noc(CC)c1CNC(=O)NCC(C)(C)c1cccc(F)c1
",[C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.7155,0.779518325774,2.70666394520674
209435,"O=[N+]([O-])c1ccc(/C=N/N[C@H]2N=NNN2)s1
",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][O][/C][=N][/N][C@H1][N][=N][N][N][Ring1][Branch1][S][Ring1][=N],0.3384,0.407998097757,4.40405522519746
71842,"C[NH+](C)CCCN1C(=O)C([O-])=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccccc1
",[C][NH1+1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1],1.4606,0.561650518961,3.75866789023837
230055,"NC(=O)c1cc(NC(=O)c2ccc(Cl)c(Cl)c2)c(F)cc1F
",[N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][F],3.6228,0.868887298295,1.93909076266264
206074,"Cn1nnn([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S
",[C][N][N][=N][N][Branch1][S][C@@H1][C][C][=Branch1][C][=O][C@H1][O][C][C@@H1][Ring1][Branch2][O][Ring1][Branch1][C][Ring1][=C][=S],-0.39851,0.647280199865,5.04498404679889
203364,"C#CCN1CCN(S(=O)(=O)CCC2CC2)CC1
",[C][#C][C][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][=C],0.3671,0.682060663346,2.54419620540848
124182,"COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(O)cc2)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch2],2.676,0.63220217534,2.63233310078912
157982,"COc1ccccc1NC(=O)c1cccc(C)c1OC
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C],3.26452,0.912747347891,1.59876744374309
147988,"Cc1cc([C@H]2CCCN(C(=O)c3cc(Br)c[nH]3)C2)n[nH]1
",[C][C][=C][C][Branch2][Ring1][=Branch2][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][Ring1][=C][=N][NH1][Ring2][Ring1][Ring1],2.82852,0.878998408337,3.17695489869946
193720,"Cc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)cc1NC(=O)c1ccc(Cl)cc1
",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][=C][C@H1][Ring1][=Branch2][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.02742,0.714021634049,4.21602127055155
248404,"Nc1cc(N)nc(SCC(=O)Nc2ccc(F)c(F)c2)n1
",[N][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring2],1.65,0.590164254858,2.20159720133403
168430,"[NH3+][C@@H](CO)c1cc(Cl)ccc1Cl
",[NH3+1][C@@H1][Branch1][Ring1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],1.2687,0.761882186842,3.48980905540412
80338,"CC(C)[NH2+]C[C@](C)(O)c1ccccc1
",[C][C][Branch1][C][C][NH2+1][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8659,0.744193566345,3.61515936511352
228946,"Cc1ncn(C[C@H](C)[NH2+][C@H](C)C2CCCCC2)c1C
",[C][C][N][=C][N][Branch2][Ring1][Ring1][C][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][P][C],2.42064,0.870591426507,4.11648243699703
173435,"C[C@H](C[C@@H]1CCCC[NH2+]1)Nc1ccc(OCC#N)cc1
",[C][C@H1][Branch1][#Branch2][C][C@@H1][C][C][C][C][NH2+1][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch1][O][C][C][#N][C][=C][Ring1][#Branch2],1.89538,0.837675710381,4.07717042394227
47676,"Cc1ccc(C(=O)C[C@]2(O)C(=O)N(C)c3ccc(Cl)cc32)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C@][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],3.39384,0.851791016361,2.72753800508689
33728,"Cn1ccnc1-c1sc(NC(=O)c2ccccc2Br)nc1-c1ccccc1
",[C][N][C][=C][N][=C][Ring1][Branch1][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][C][=Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],5.2254,0.456635505246,2.25981590266642
28216,"O=C(CCc1ccsc1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1
",[O][=C][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],4.5026,0.611682050085,2.83829131333301
121865,"O=C(Nc1nc2ccc(F)cc2s1)c1ccccc1[N-]S(=O)(=O)c1ccccc1
",[O][=C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],5.0818,0.462316907424,2.82347882328211
224612,"C[C@@H](Oc1ccccc1C#N)/C([O-])=N/c1nc(C(F)(F)F)n[nH]1
",[C][C@@H1][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][/C][Branch1][C][O-1][=N][/C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][NH1][Ring1][=Branch2],1.55298,0.683767835166,3.80420108565143
143647,"CCC(CC)N(C)C(=O)Nc1ccc2c(c1)CCN2C(C)=O
",[C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O],3.2479,0.913087558034,2.35424566487907
236989,"C[C@H](O)[C@H](C)Oc1cc(F)ccc1[C@@H](C)[NH3+]
",[C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][NH3+1],1.2767,0.824600300995,3.95487549630793
139062,"C[C@H](c1ccncn1)N(C)C(=O)c1csc2nc(-c3ccc(F)cc3)cn12
",[C][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][Ring1][#C][Ring1][N],3.8251,0.522307108206,3.12850255923091
28599,"Cc1nn(Cc2ccc(C(=O)Nc3cc(C[NH+](C)C)n[nH]3)o2)c(C)c1Br
",[C][C][=N][N][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][O][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][Br],1.52364,0.567184401483,3.60333718177135
79159,"C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2)C1=O
",[C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][N][=O],0.3,0.665954465628,2.97784798277843
80323,"Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1
",[C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][C][=C][Ring2][Ring1][Branch1],4.41964,0.37611520237,2.31326553282834
12189,"CSCC[C@H](C(=O)Nc1ccc(C(C)=O)cc1)N1C(=O)c2ccccc2C1=O
",[C][S][C][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],3.2456,0.564558931591,2.58957156232758
134629,"COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N(C)c2ccccc2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][S][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O],5.4391,0.466436447615,2.08615393251024
166575,"O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccccc1
",[O][=C][Branch2][Ring1][=C][C][S][C][=N][N][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][=C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.7363,0.373867604962,2.24553121987113
183917,"[NH3+]C[C@H]1CC[C@H](C(=O)OC[C@H]2CCCO2)O1
",[NH3+1][C][C@H1][C][C][C@H1][Branch1][=C][C][=Branch1][C][=O][O][C][C@H1][C][C][C][O][Ring1][Branch1][O][Ring1][=C],-0.5019,0.686813538661,4.1959830452807
32357,"Cc1ncsc1CN1CCN(Cc2scnc2C)CC1
",[C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][=N],2.53424,0.867223310461,2.57314072907844
3284,"CCc1ccsc1CNC(=O)C(=O)Nc1cc(F)cc(F)c1
",[C][C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],2.8436,0.843748741975,2.44642045680845
173058,"CC(=O)N[C@H]1CCCN(C(=O)c2cccc[n+]2[O-])C1
",[C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1][C][Ring1][#C],0.0607,0.62197987403,2.99573459789816
67106,"[NH3+][C@H](Cc1ccccc1Br)[C@@H]1CCOC2(CCOCC2)C1
",[NH3+1][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C@@H1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O],2.5779,0.903846763107,4.39774686497346
71552,"COCc1cc(C(=O)N(C)Cc2nnc(C3CC3)n2C)ccc1F
",[C][O][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][=C][C][=C][Ring2][Ring1][Ring2][F],2.2502,0.815814325255,2.44371741937463
184970,"O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCCc2cc(F)ccc21
",[O][=C][Branch1][P][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O],3.9803,0.594624065744,2.14005563835845
109017,"COc1ccccc1/C=C/C(=O)Nc1cc(N2CCOC2=O)ccc1C
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][C],3.61212,0.813643234454,2.21433240006657
223488,"Cc1cc(OC(C)(C)C(=O)N[C@H](C)[C@@H]2CCCO2)ccc1Cl
",[C][C][=C][C][Branch2][Ring1][=Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring2][Cl],3.48952,0.881094208525,3.15453894064475
238226,"C[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)NC(=O)CO2
",[C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2],3.3465,0.750242663637,4.16134016302145
54724,"O=C(Nc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])cc1)c1ccco1
",[O][=C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][C][=C][C][=C][O][Ring1][Branch1],2.0267,0.856340422137,3.06770216231874
7685,"CC(C)(C)c1cc(C(=O)[C@H](C#N)c2nc3cc(Cl)ccc3s2)[nH]n1
",[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][NH1][N][=Ring2][Ring1][Ring2],4.46038,0.670136611449,3.42035755323106
22904,"Cc1oc(-c2cccs2)nc1COc1nnc(-c2ccccc2)o1
",[C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O],4.34052,0.515765484042,2.49158123302577
112774,"NC(=S)[C@@H]1CN(c2snc3ccccc23)CCO1
",[N][C][=Branch1][C][=S][C@@H1][C][N][Branch1][=C][C][S][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][O][Ring1][#C],1.7876,0.855502302853,3.38976553833139
172198,"CC[NH+](C)Cc1ccc(C(=O)NCc2cnc3ccccc3c2)c(=O)[nH]1
",[C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1],0.8877,0.626462284259,3.48535168720215
76248,"O=C(c1ccc2cc[nH]c2c1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1
",[O][=C][Branch1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.9762,0.906711261657,3.28814220425002
130862,"CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(N)=O
",[C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][C][Branch1][C][N][=O],0.22162,0.734171098153,2.38552147029035
2600,"CC(C)c1noc(-c2ccc(N3CCCC[C@H]3CC(N)=O)nc2)n1
",[C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][N][=O][N][=C][Ring1][S][=N][Ring2][Ring1][Branch1],2.4893,0.903760730054,3.00749288848404
182711,"O=C(NCc1csc(C2CC2)n1)N[C@H]1C[C@H]1c1cccc(Cl)c1
",[O][=C][Branch1][P][N][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][N][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.0292,0.826702968435,3.14612864314512
7251,"Cn1cc(C#N)c(NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)n1
",[C][N][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2],1.51558,0.677123370474,3.29787093225222
237602,"c1ccc(N[C@@H]2CCC[NH+](Cc3ccc(N4CCCC4)nc3)C2)cc1
",[C][=C][C][=C][Branch2][Ring1][S][N][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],2.3412,0.879413058259,3.8211052811731
182848,"COc1ccc(F)cc1S(=O)(=O)NCCc1c(C)[nH]c2c(Cl)cccc12
",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][O][Ring1][#Branch1],3.79842,0.645173777111,2.30906218177135
171234,"O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)Cn2ccnc2)CC1
",[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][=C],2.5529,0.904394278828,2.17169522317556
90042,"COc1ccc2c(C)c(CCC(=O)N[C@@H]3C[C@@H]3C)c(=O)oc2c1
",[C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][=C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][Ring1][P][=C][Ring2][Ring1][Branch1],2.56722,0.859203119993,2.94188348829996
130546,"CCN1CCO[C@H](c2noc(-c3n[nH]c(N)n3)n2)C1
",[C][C][N][C][C][O][C@H1][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][=N][Ring1][O][C][Ring1][P],-0.1699,0.809902363422,3.57300488157674
77549,"CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2cccc3ccccc23)n2ncnc2N1
",[C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][=N],4.66732,0.505451306752,2.96540787288832
241513,"COc1ccc(F)c(CN(Cc2sccc2C)C[C@H](C)O)c1
",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][C][N][Branch1][#Branch2][C][C][S][C][=C][C][=Ring1][Branch1][C][C][C@H1][Branch1][C][C][O][=C][Ring2][Ring1][Ring2],3.58722,0.824149062818,2.79042541927888
54193,"O=S(=O)(N1CCCC1)N1CCN(Cc2nnsc2Cl)CC1
",[O][=S][=Branch1][C][=O][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][#Branch2][C][C][N][=N][S][C][=Ring1][Branch1][Cl][C][C][Ring1][=N],0.6497,0.810677363915,2.55034362043217
129581,"C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc2ccccc2c1
",[C][C@@H1][Branch1][#C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.154,0.53862951111,2.28284921500499
183947,"Cc1cscc1C(=O)Nc1cc(Cl)ccc1N
",[C][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N],3.54442,0.797734964357,2.31394350491748
231778,"C=C(C)[C@@H](NC)c1[nH+]ccc2ccccc12
",[C][=C][Branch1][C][C][C@@H1][Branch1][Ring1][N][C][C][=NH1+1][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.4905,0.778079340646,4.08341154626769
237952,"O=S(=O)(NCC[C@@H](O)C1CC1)C1CC1
",[O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1],0.2292,0.688209374163,3.06532918675703
237926,"CN(C(=O)c1cc2ccccc2s1)[C@@H]1CCC[NH+](CCc2ccccc2)C1
",[C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C@@H1][C][C][C][NH1+1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C],3.2633,0.711185038339,3.88677681306622
108854,"O=C1NC(=O)C(=C/C=C/c2coc3ccccc3c2=O)C(=O)N1
",[O][=C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][Ring1][=C][/C][=C][/C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1],1.0986,0.646413355583,2.72753243569573
134536,"C[C@H]1C[NH+]2CCCC[C@@H]2CN1c1ncccc1CCl
",[C][C@H1][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Cl],1.4663,0.836572301797,4.85865928116743
123943,"CN(C[C@@H](O)C1CC1)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
",[C][N][Branch1][O][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],3.3262,0.884427943381,3.43015907401178
213925,"COC(=O)[C@H](C)C[NH2+]Cc1ccccn1
",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][NH2+1][C][C][=C][C][=C][C][=N][Ring1][=Branch1],-0.0459,0.712468740042,3.77934717873426
150702,"COC[C@@H](NC(=O)c1ccccc1C(=O)c1ccc(F)cc1)C(N)=O
",[C][O][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O],1.2868,0.74795060912,2.43679979204584
1751,"O=C(CCCN1C(=O)CNC1=O)N[C@H]1CCN(c2c(F)cccc2F)C1
",[O][=C][Branch1][#C][C][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][N][C@H1][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N],0.9917,0.746515075843,2.94521707039356
123406,"NC(=O)c1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)OCC(F)(F)F)cc1
",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch1],2.6359,0.773892531331,2.93373822568438
169355,"CC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)C(=O)Nc1ccc(N(C)C)nc1
",[C][C][Branch1][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2],2.6087,0.76249533822,2.76203651716486
168313,"CC(C)C[NH+]1CCN([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1
",[C][C][Branch1][C][C][C][NH1+1][C][C][N][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1],0.74178,0.856808296409,3.77148995927781
220470,"CN(C)C(=O)Cn1cc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)nn1
",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][N][=N][Ring1][S],-1.8383,0.710937911161,4.18952740218321
127117,"CCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)Oc2ccc(F)cc2F)c1C
",[C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Ring2][Ring1][Ring1][C],3.73664,0.617609312233,2.7245898983704
60279,"C[C@H]1CCCC[C@]1(NC(=O)N1CCC[C@@H](C)C1)C(=O)[O-]
",[C][C@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],1.1267,0.83492241951,3.82871046869869
35576,"CC[C@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1cncc(C)c1
",[C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1],2.72642,0.798582140065,2.95845568717691
168030,"Cc1ccc(CNC(=O)N[C@H](C)[C@H](C)N2CCOCC2)c(N(C)C)c1
",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][Branch2],1.96942,0.829731192211,3.20312815742728
196214,"C[C@@H](OC(=O)C(C)(C)c1cccc(Cl)c1)c1ccccn1
",[C][C@@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],4.317,0.756995605146,2.77929788498548
99413,"CC[C@@H](NC(=O)COc1ccc2c(c1)CCC(=O)N2)c1ccc(OC)cc1
",[C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],3.2262,0.774432711121,2.57604281897117
22846,"CCCc1nccn1-c1cccc([C@@H](C)[NH2+]CC)c1
",[C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][C@@H1][Branch1][C][C][NH2+1][C][C][=C][Ring1][O],2.4691,0.847785849924,3.62370586059772
240104,"O=C1O[C@@H](N2CCN(Cc3ccccc3)CC2)c2ccccc21
",[O][=C][O][C@@H1][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],2.6734,0.813036633327,2.49883447285247
111151,"OCC[C@H](CNc1ncnc2cccc(F)c12)c1ccccc1
",[O][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=N][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.347,0.71921149763,2.75045042139032
6074,"CCCCN1C(=O)S[C@H](Nc2cccc(C(F)(F)F)c2)C1=O
",[C][C][C][C][N][C][=Branch1][C][=O][S][C@H1][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][P][=O],3.9389,0.857184195717,2.89348873579842
145248,"COc1ccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)c(OC)c1OC
",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][C][C][C@@H1][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][Ring2][Ring1][Ring1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C],3.2373,0.598489782457,3.09387585010459
31427,"O=C(Nc1ccccc1OCC(F)(F)F)c1c[nH]c2cccc(F)c12
",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1],4.5004,0.649842353032,2.23224815925357
61135,"O=C1N(Cc2ccc(Cl)cc2Cl)C[C@@H]2C[NH2+]CCN12
",[O][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C@@H1][C][NH2+1][C][C][N][Ring2][Ring1][C][Ring1][=Branch1],1.1766,0.886125696865,3.9251648349567
214748,"Cc1onc(-c2ccccc2Cl)c1C1=NCCO1
",[C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=N][C][C][O][Ring1][Branch1],3.08022,0.825441229371,2.60277518930553
56141,"Cc1ccc([C@@H](C)NC(=O)NCc2cc[nH+]c(N3CCOCC3)c2)o1
",[C][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=NH1+1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][O][Ring2][Ring1][Branch2],1.79912,0.871913582914,3.71233315324985
13664,"Cc1nc(-c2ccc(OS(=O)(=O)c3ccccc3-c3ccccc3)cc2)no1
",[C][C][=N][C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][=N][O][Ring2][Ring1][O],4.47972,0.445609677031,2.12849301474813
61683,"COc1cc(CN2CCO[C@@H](c3ccc(F)c(Cl)c3)C2)c([N+](=O)[O-])cc1O
",[C][O][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch2][O],3.675,0.596090723915,2.93647580198815
102439,"Cc1cccc(OCC[NH2+]Cc2nc3ccccc3n2C)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][NH2+1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],2.02412,0.71078414591,2.86097696295599
101494,"CCN1C(=O)N[C@@H](c2cccc(F)c2)[C@@H]2C(=O)CC(C)(C)C[C@@]21O
",[C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C@@][Ring1][=Branch2][Ring2][Ring1][Branch1][O],2.6058,0.870862615528,3.93597385707134
83775,"Cc1nc(CCC(=O)N2C[C@@H](C[NH+]3CCCCCC3)[C@@H](CO)C2)n[nH]1
",[C][C][=N][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Branch1][Ring1][C][O][C][Ring1][#C][=N][NH1][Ring2][Ring1][Branch2],-0.42848,0.674514048458,4.56808451194233
23276,"CCc1cccc(NC(=O)CN2C(=O)C(C)(C)c3cc(S(=O)(=O)N4CCCC4)ccc32)c1
",[C][C][C][=C][C][=C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C],3.2964,0.711639220661,2.31971489710639
49831,"C[NH+](C1CCSCC1)[C@H]1CCN(c2ccccc2)C1=O
",[C][NH1+1][Branch1][=Branch2][C][C][C][S][C][C][Ring1][=Branch1][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],1.2022,0.916126007392,4.21023434967171
134406,"N#Cc1cc([N+](=O)[O-])ccc1N[C@@H]1CCCC[C@@H]1O
",[N][#C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O],2.18188,0.643361535931,3.04092104367337
222861,"CCO[C@H]1CCCN(C(=O)NCc2ccnc(OCc3ccccc3)c2)C1
",[C][C][O][C@H1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][Ring2][Ring1][Branch2],3.3711,0.797145322382,2.65725220705144
143347,"Cc1cnc(CN2CCc3cnc(C)nc3C2)cn1
",[C][C][=C][N][=C][Branch2][Ring1][Ring1][C][N][C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Ring1][O][C][=N][Ring2][Ring1][C],1.44174,0.820727584675,2.62137006240564
192233,"Cc1ccc(F)c(S(=O)(=O)NCc2cscn2)c1
",[C][C][=C][C][=C][Branch1][C][F][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][P],2.06912,0.939830353884,2.28600096445345
178730,"O=C(CSc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1N1CCOCC1
",[O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1],3.8156,0.431217118157,2.15365942837149
201929,"Cn1cc(C[NH+]2CCC[C@@H]2CC(C)(C)C)c(-c2ccncc2)n1
",[C][N][C][=C][Branch2][Ring1][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1],2.4656,0.940332303884,4.44890293039633
12032,"CCc1onc(C)c1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](C)CC
",[C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C],3.48352,0.856063598644,3.35028462221909
87986,"Fc1ccc(/C=C/C[NH+]2CCC[C@@H](c3cn[nH]c3)C2)cc1
",[F][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][/C][NH1+1][C][C][C][C@@H1][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring2],2.0245,0.889882677392,4.47083905500679
63541,"C[C@@H]1C[NH+](C)CC[C@@H]1NC(=O)CCc1ccccc1
",[C][C@@H1][C][NH1+1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.6585,0.834796176027,3.96938841869657
79907,"C[C@@H](CCO)Sc1cccnn1
",[C][C@@H1][Branch1][Ring2][C][C][O][S][C][=C][C][=C][N][=N][Ring1][=Branch1],1.3396,0.725102926003,3.20762291287018
75632,"O=C(CNC(=O)c1ccc2sncc2c1)NCC1CCCCC1
",[O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][C][C][C][Ring1][=Branch1],2.7226,0.880482973541,2.3953211736627
116947,"CCCNC(=O)Nc1cc2c(cc1OCC)C[C@@H](C)O2
",[C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][C][C][C][C@@H1][Branch1][C][C][O][Ring1][O],2.9402,0.862342455125,2.61822216301409
15774,"CCn1c(SCC(N)=O)nnc1-c1ccc(Cl)cc1
",[C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.1958,0.860989695918,1.97315199142002
140766,"C[C@@H](CCc1ccc(O)cc1)NC(=O)N1CCN(c2ccccc2Cl)CC1
",[C][C@@H1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N],3.8985,0.790764186283,2.46689916262751
91701,"COc1ccc(CNS(=O)(=O)Cc2ccccc2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],2.3148,0.88962588855,1.64981862939953
37696,"Cc1cccc(COC(=O)Cn2c(=O)sc3cccc(Cl)c32)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][=Branch1],3.76822,0.654967927819,2.20854663687916
221833,"O=C1/C(=C\c2cccc(O)c2)SC(=S)N1c1cccc2ccccc12
",[O][=C][/C][=Branch1][=N][=C][\C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][S][C][=Branch1][C][=S][N][Ring1][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.9512,0.494566704394,2.1714723900228
25906,"CCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccccc5Cl)no4)cnc32)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][N][=N][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][N][C][=N][C][=Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],3.1276,0.383021049817,2.4946019409071
119070,"COC[C@H](C)NC(=O)C[NH+](C)CCO
",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][O],-2.3555,0.461560111318,4.60566801946198
210468,"Cc1ccccc1CC(=O)Nc1ccc(SCc2nc3ccccc3[nH]c2=O)cc1
",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring1],4.70502,0.427737470867,2.17065599560291
192648,"CC(C)(C)C(=O)NC[C@H]1CCCN(C(=O)[C@H]2SCCc3ccccc32)C1
",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][C],3.4179,0.863952743336,3.3900306788226
225220,"COc1ccc(OC)c([C@@H]2CC(=O)NC3=NC(SC)=NC(=O)[C@@H]32)c1
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C@@H1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Ring1][S][C][=N][C][=Branch1][C][=O][C@@H1][Ring1][=Branch2][Ring1][=C][=C][Ring2][Ring1][=Branch1],1.5812,0.904640781827,3.81059265840094
127128,"CCN(C(=O)CSc1nncn1-c1ccccc1C)C1CCCCC1
",[C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1],3.84902,0.712881077462,2.32649931309972
125752,"C[NH+]1CCN(c2cc(CNC(=O)NCc3cccs3)cc[nH+]2)CC1
",[C][NH1+1][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=NH1+1][Ring1][P][C][C][Ring2][Ring1][#Branch1],-0.1037,0.728932973911,4.23200950728672
98596,"Cc1ccc(NC(=O)N2CCC(c3nnc(C(=O)Nc4ccccc4)s3)CC2)cc1
",[C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N],4.51032,0.620464101576,2.17362893989999
180875,"CCc1ccsc1CNc1cc(F)ccc1[N+](=O)[O-]
",[C][C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],3.9699,0.642646905466,2.4486315269788
17345,"COc1ccc([C@H]2CC(=O)C3=C(C2)OC(N)=C(C#N)[C@@H]3c2ccc(Cl)cc2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@H1][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][#Branch1][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C@@H1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][O],4.55708,0.771679446712,3.16560861004488
13506,"CC(C)[C@@H]([NH2+][C@@H]1CSCC(C)(C)C1)C(=O)[O-]
",[C][C][Branch1][C][C][C@@H1][Branch1][S][NH2+1][C@@H1][C][S][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][O-1],-0.144,0.77338139604,5.42330537748764
188374,"CCC(=O)NC(=S)NNC(=O)Cc1ccccc1
",[C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.661,0.564498093108,1.92856527214576
22738,"O=C(c1ccccc1[N+](=O)[O-])N(CCC(F)(F)F)C1CCCCC1
",[O][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][C][C][Ring1][=Branch1],4.3221,0.565554138459,2.33047266412988
214937,"c1ccc2c(c1)C[C@@H](CN1CCC[C@@H]1[C@@H]1CCC[NH2+]1)S2
",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][S][C][N][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][C][C][NH2+1][Ring1][Branch1][S][Ring1][P],1.8936,0.922384768688,4.59171116799939
196215,"CCCCN1C[C@@H](C(=O)N(CC)CC)CC1=O
",[C][C][C][C][N][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][C][Ring1][N][=O],1.5034,0.712530733085,2.61265259590373
85700,"O=C(Cn1cnc2ccccc21)Nc1ccc(Oc2ccccc2)cc1
",[O][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],4.4673,0.556445339402,1.79640831064248
216565,"COc1ccc(-c2cc3nccc(-c4cc(O)ccc4O)n3n2)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][=C][N][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][N][Ring1][=C][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1],3.4831,0.548759687875,2.31324162079203
77547,"COc1ccc(Cl)cc1N1C[C@H](C(=O)NCc2cccs2)CC1=O
",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=O],3.0794,0.875789041978,2.55129266223969
164850,"COc1ccccc1N(C)C(=O)c1cc2c([nH]c1=O)CCCC2
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2],2.5389,0.945447429604,2.36514663687916
113915,"Cc1ccc(NC(=O)C[NH+](C)Cc2cc(C)on2)c([N+](=O)[O-])c1
",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1],0.85304,0.616385947532,3.68491097576132
211382,"CC(C)n1ccnc1[C@H](C)Br
",[C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][C][Br],2.9199,0.690087936407,3.31352887140757
180700,"Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1nc2c(C)cccc2s1
",[C][C][=N][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],2.95886,0.696310685923,3.03235203570037
68778,"Cc1c([C@@H]2C[C@H](Cl)CCO2)cnn1C
",[C][C][=C][Branch1][N][C@@H1][C][C@H1][Branch1][C][Cl][C][C][O][Ring1][#Branch1][C][=N][N][Ring1][N][C],2.18742,0.672583920874,3.70997510406137
74481,"Cc1cccc(CSC2=NCCN2C(=O)[C@H](C)Oc2ccccc2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][O][C][S][C][=N][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],3.89392,0.791058209582,2.75216776863446
82794,"CCC[C@@H](C[NH3+])[C@H](O)c1sccc1CC
",[C][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C@H1][Branch1][C][O][C][S][C][=C][C][=Ring1][Branch1][C][C],2.0021,0.772383155608,4.31707136642701
209235,"Nc1ccc(Br)c(N)c1Br
",[N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][N][=C][Ring1][Branch2][Br],2.376,0.708485721323,2.69276344951575
59416,"O=C(NCCc1nnc(-c2ccccc2)o1)[C@@H]1CCCc2ccccc21
",[O][=C][Branch2][Ring1][Branch1][N][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.5154,0.749164074191,2.60527561732608
141486,"COC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(C)ccc21
",[C][O][C][=Branch1][C][=O][C][N][/C][=Branch2][Ring1][Branch1][=N][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][S][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch2],3.03172,0.379636012062,2.44610769825669
22737,"COc1ccc(C(=O)N/N=C2/C(=O)N(CN3CCCC3)c3ccc(Br)cc32)cc1
",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][/N][=C][/C][=Branch1][C][=O][N][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][P][C][=C][Ring2][Ring1][O],2.9917,0.694091797552,2.30211274357869
145719,"C[C@H]1CN(C(=O)Cl)[C@H](C)CO1
",[C][C@H1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C@H1][Branch1][C][C][C][O][Ring1][#Branch2],1.4544,0.418398450336,3.60349820092233
117548,"O=C1CCN(c2cccc(Cl)c2F)C(=O)C1
",[O][=C][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Ring1][#C],2.175,0.709262676958,2.3838334403833
153593,"CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)cc1
",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch2],4.9853,0.379048867138,2.37133831898701
70084,"Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2F)cccc1C(N)=O
",[C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][C][=C][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][N][=O],2.39352,0.665238925804,1.93106036850733
102415,"COc1cc(C[NH2+][C@H](CO)c2ccc(Cl)cc2)cc2c1OCO2
",[C][O][C][=C][C][Branch2][Ring1][Ring1][C][NH2+1][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O][C][O][Ring1][Branch1],1.8743,0.850426842896,3.57426382291417
81196,"COc1nc(C)cc(=O)n1CCC[NH2+]C(C)C
",[C][O][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][NH2+1][C][Branch1][C][C][C],-0.07778,0.729098818949,3.66975286946598
15618,"O=C(NC1CCCC1)[C@H]1CCCN(C(=O)c2cc(-c3ccccn3)[nH]n2)C1
",[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][N][=Ring1][O][C][Ring2][Ring1][Ring1],2.3827,0.868436086494,2.85013088280606
241325,"Cc1nc(-c2ccccc2)c(C(=O)N(C)Cc2nc3ccccc3[nH]2)s1
",[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][S][Ring2][Ring1][=Branch2],4.26702,0.565713141591,2.26791564330981
91322,"O=C(CSc1cc(N2CCN(c3ccc(F)cc3)CC2)ncn1)Nc1cccc(Cl)c1Cl
",[O][=C][Branch2][Ring2][Ring2][C][S][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][C][=N][Ring2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],4.9799,0.370820527661,2.34082930092436
193335,"C[C@H]1C[C@H](C)C[NH+](Cc2ccccc2CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1
",[C][C@H1][C][C@H1][Branch1][C][C][C][NH1+1][Branch2][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][N],3.239,0.551363388067,3.90449606053478
114576,"Cc1cccc([C@H](O)c2cccc(C3CC3)c2)c1C
",[C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][=C][Ring1][P][C],4.26254,0.82975417487,2.45587567191848
246352,"CS(=O)(=O)N1CCC[C@@H](Cc2ccnc(Cl)c2)CC1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=N][C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#C],2.3392,0.806274273435,2.67367567191848
99010,"O=C(NCCC[NH+]1CCCCC1)N1CCCCCCC1
",[O][=C][Branch1][=N][N][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][Branch2],1.421,0.759696266483,3.41226442642142
183796,"Cn1nc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)c2ccccc2c1=O
",[C][N][N][=C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=O],1.7269,0.637493510051,2.38086065831455
75665,"O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)N1CCC(n2cccn2)CC1
",[O][=C][Branch1][P][N][C][C@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#Branch2][N][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][O],1.4829,0.90850555604,3.43120145580927
21065,"CC(=O)[C@@H]1CC[C@@H]([NH2+]C2CCC([N+](=O)[O-])CC2)[C@H]([N+](=O)[O-])C1
",[C][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch1][P][NH2+1][C][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][C@H1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][Ring1],0.5407,0.597792765418,5.10450719133317
234555,"CC[C@H]1CCN(c2cc(OC)ccc2F)CC[C@H](C)[NH2+]1
",[C][C][C@H1][C][C][N][Branch1][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][F][C][C][C@H1][Branch1][C][C][NH2+1][Ring2][Ring1][C],2.165,0.922783669312,3.86415621401427
216300,"Cc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1Br
",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1][Br],3.51122,0.431380692974,3.08774382303341
57559,"CC(C)CC(=O)Nc1ccc(Cl)c(C(=O)N(C)C2CCOCC2)c1
",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P],3.5756,0.859186883133,2.22093070608792
92009,"C[C@H]1CCC[C@@](CNC(=O)C[C@H](O)c2cccc(F)c2)([NH+](C)C)C1
",[C][C@H1][C][C][C][C@@][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][#Branch1],1.4588,0.743435986538,4.24984663813643
36424,"Cc1ccc(Cl)c(NC(=O)C[NH+]2CCC[C@H]2C(=O)[O-])c1Cl
",[C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1][Cl],0.03752,0.841000681715,4.63321717959867
211146,"CS(=O)(=O)c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)C2CCCC2)C1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C@@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N],2.8383,0.758342111957,2.9945103464721
8001,"C=CC(=O)N[C@@H](OC)C(=O)OC
",[C][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][O][C],-0.5659,0.365577940964,3.47792899957285
58157,"CN(C[C@H](O)CN1CC[NH+](C)CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
",[C][N][Branch2][Ring1][C][C][C@H1][Branch1][C][O][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl],-0.0969,0.482176101523,3.86323483557262
231156,"CC[C@@H](OC(=O)[C@@H](C)C1CCOCC1)c1cc(C)ccc1OC
",[C][C][C@@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C],4.06062,0.714310463766,3.24485453912414
93668,"COC(=O)[C@@H]1C(=O)C2=C(CC1(C)C)N1CCc3ccccc3[C@@H]1CC2=O
",[C][O][C][=Branch1][C][=O][C@@H1][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][C][Ring1][#Branch1][Branch1][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O],2.6009,0.439902614908,3.68030314984473
134740,"COCCCN1CC2(CCN(C(=O)CCn3nnnc3C)CC2)CC1=O
",[C][O][C][C][C][N][C][C][Branch2][Ring1][Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][N][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][S][C][C][Ring2][Ring1][Ring2][=O],0.24922,0.659544882281,3.26250345435391
140138,"Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)c1ccccc1F
",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.15704,0.565704995548,2.10090833561751
59694,"C[C@@H](O)[C@@H](NC(=O)Nc1ccc(F)cc1F)C(=O)[O-]
",[C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][O-1],-0.4144,0.719464663723,3.17421498852097
124291,"O=C1CCC[C@H]1[C@H]1CCCC[NH+]1CCC(F)(F)F
",[O][=C][C][C][C][C@H1][Ring1][Branch1][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F],1.7454,0.829870201551,4.93066341398448
220071,"CN1CCO[C@@H](C[NH+](C)C2CCC([NH3+])CC2)C1
",[C][N][C][C][O][C@@H1][Branch1][P][C][NH1+1][Branch1][C][C][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][C][Ring1][S],-1.6152,0.663860572528,5.44897293452932
68956,"O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1c[nH]c2ccccc12
",[O][=C][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][S][Ring1][S][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],4.6501,0.421635692192,2.24559122196097
54825,"Cc1noc(C)c1CC(=O)O[C@@H](C)Cn1cccn1
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1],1.66234,0.773556420923,3.06404577351499
5756,"CN(C)c1cccc(C(=O)N(Cc2ccsc2)C2CC2)c1
",[C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C],3.6189,0.820211832934,2.19704727101887
60369,"COc1cc([C@@H]2CC(=O)Nc3nc(C)[nH]c(=O)c32)ccc1OCc1ccccc1F
",[C][O][C][=C][C][Branch2][Ring1][Branch2][C@@H1][C][C][=Branch1][C][=O][N][C][N][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.27912,0.663286340756,3.01693728465302
189795,"Cc1ccc(CCNC(=O)CC2CN(C(=O)OC(C)(C)C)C2)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring1][=C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2],3.21914,0.876744873875,2.18012172986206
227806,"COC(=O)[C@H](CCSC)NC(=O)N1CCc2[nH]c[nH+]c2[C@@H]1c1ccc(F)c(F)c1F
",[C][O][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][N][C][C][C][NH1][C][=NH1+1][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F],2.1979,0.530891161113,4.22404396281342
146375,"O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1cccc(Cl)c1F
",[O][=C][Branch2][Ring1][Branch2][C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F],4.3691,0.651553166296,1.97237647491064
184299,"O=C(CCCSc1ccc(F)cc1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
",[O][=C][Branch1][S][C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][N][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring1][#C],4.1579,0.440271494878,2.39500084912304
171645,"Cn1nc(C(=O)N2CCC[C@H](c3cccc(-c4cccc(Cl)c4)n3)C2)ccc1=O
",[C][N][N][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=N][C][Ring2][Ring1][Ring1][C][=C][C][Ring2][Ring1][O][=O],3.5155,0.64937619389,2.85331294146746
130161,"CCCOc1ccc2cc(C(=O)Nc3ccccc3[N+](=O)[O-])c(=O)oc2c1
",[C][C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.7423,0.391246107495,2.11892474726312
92531,"COC1(C[NH2+][C@@H](C)CC(=O)N(C)c2ccccc2)CCOCC1
",[C][O][C][Branch2][Ring1][Branch2][C][NH2+1][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring2][Ring1][Branch1],1.187,0.83070089311,3.81888947111213
213635,"CC[C@H]1NC(=O)C[C@H](C)N(Cc2cccc(C)n2)C1=O
",[C][C][C@H1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][P][=O],1.40562,0.916302330454,3.23259501521307
40912,"CC[C@](C)(NC(=O)Nc1cc(CC(C)C)nn1C)c1nccs1
",[C][C][C@][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1],3.522,0.828597756801,3.50482086587121
76159,"O=C(CNC(=O)c1ccc2c(c1)OCO2)NCC1(c2ccccc2)CCCC1
",[O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O],2.7733,0.803308637532,2.23987715066641
172480,"Cc1ccc(NC(=O)c2cc3c(=O)c4ccccc4oc3o2)c(C)c1
",[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][O][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2],4.40834,0.564453887636,2.25228763921023
60947,"Cc1nc(Cl)sc1C(=O)N1CCC(OCc2ccccc2F)CC1
",[C][C][N][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C],4.06542,0.786633085419,2.3542223967502
191024,"O=C(NCCCn1cc[nH+]c1)N1CCO[C@H](c2ccc(F)c(Cl)c2)C1
",[O][=C][Branch1][N][N][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][N][C][C][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C],2.2679,0.825683318072,3.76141776863446
216405,"Cc1cccc(OCc2nnc(SCCS(C)(=O)=O)o2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=N][N][=C][Branch1][N][S][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][O][Ring1][N][=C][Ring2][Ring1][Ring2],2.09372,0.722661006816,2.32992810543869
138691,"CCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(Cl)c2)n1
",[C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],2.7165,0.651968160369,2.27090594116229
171668,"Cc1cc(C[NH2+]Cc2c(C)nc3sccn23)cc(C)c1F
",[C][C][=C][C][Branch2][Ring1][Ring1][C][NH2+1][C][C][=C][Branch1][C][C][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][F],2.72376,0.786036442489,3.57597399852865
9938,"O=C(N[C@H](CC(=O)N1CCC[C@H]2CCCC[C@@H]21)c1ccccc1)c1ccccc1Cl
",[O][=C][Branch2][Ring1][P][N][C@H1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],5.3824,0.677101305625,3.01671677935144
163135,"Cc1ccc2nc(COC(=O)c3ccccc3OCc3csc(C)n3)cc(=O)n2c1
",[C][C][C][=C][C][=N][C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][=Ring2][Ring1][=N],3.70384,0.42930258789,2.42411320984016
220555,"CCOC(=O)c1cccc(N2CCCC[C@@H](SCC)C2)n1
",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][C][C][C][C@@H1][Branch1][Ring2][S][C][C][C][Ring1][#Branch2][=N][Ring1][S],3.3703,0.765292070373,2.89516822981307
209361,"Nc1ccc(N2CCSC2=O)nc1
",[N][C][=C][C][=C][Branch1][=Branch2][N][C][C][S][C][Ring1][Branch1][=O][N][=C][Ring1][N],1.337,0.742278100109,2.78636906393814
105945,"C[NH+]1CCN(C[C@@H]2CO2)CC1
",[C][NH1+1][C][C][N][Branch1][#Branch1][C][C@@H1][C][O][Ring1][Ring1][C][C][Ring1][#Branch2],-1.7845,0.507539548,4.96010439977242
43849,"C[NH+](C)C[C@@H]1C[C@H](C(C)(C)C)CCC1=O
",[C][NH1+1][Branch1][C][C][C][C@@H1][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][#Branch2][=O],1.1624,0.737845039289,4.53986195669978
148772,"Cn1ccc(C(=O)NCCc2ccc3c(c2)OCO3)cc1=O
",[C][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=O],1.0865,0.929507567705,2.15067060993401
194647,"CC(C)(C)c1cc(NC(=O)C(=O)N2CCCC2)no1
",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][O][Ring1][#C],1.533,0.788635452853,2.42460367725233
66529,"COc1ccccc1/C=C/C(=O)NC(=S)NNC(=O)c1ccccc1Br
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],2.8066,0.389507360868,2.18473907850476
116089,"CCOc1ccc(CC(=O)N[C@@H](CC)c2c(C)nn(C)c2C)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1],3.24564,0.834600052012,2.6371120986856
40046,"O=C(CC[S@@](=O)c1ccc2c(c1)OCCO2)NCCC(F)(F)F
",[O][=C][Branch2][Ring1][#Branch1][C][C][S@@][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][Branch1][C][F][Branch1][C][F][F],2.0241,0.855879766956,3.14238995927781
206348,"O=C(NCCC[NH2+]C1CCCCC1)Nc1cnn(-c2ccccc2F)c1
",[O][=C][Branch1][=C][N][C][C][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N],2.4191,0.663498533936,3.14912361901832
214341,"Cc1cc(C)c(C(=O)N(C)CC(C)(C)C)c(C)c1
",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][P],3.72996,0.757244174307,2.20891208151031
51668,"Cc1nc2ccc(NC(=O)N3CCC[C@@H](C)CC3)cc2o1
",[C][C][=N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P][O][Ring2][Ring1][Ring2],3.79012,0.841616607555,2.57706669135153
15225,"CCN(CC(=O)N(C)C)C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1
",[C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][Ring1][#Branch2],0.2077,0.826064088718,4.38177390020192
144928,"CCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccccc3F)nc21
",[C][C][N][C][=Branch1][C][=S][NH1][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][P][Ring2][Ring1][#Branch1],3.06669,0.567638786988,2.39021712246427
164006,"COC(=O)c1ccccc1OC(=O)c1ccsc1
",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1],2.7539,0.626717253871,1.95343986038105
95432,"CCOc1ccc(NC(=O)NCCCN2CCOCC2)cc1F
",[C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][F],2.0682,0.756830673182,1.9587747380088
141385,"Cc1ccc2cccc(NC(=O)[C@@H](C)SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)c2n1
",[C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][NH1][Ring1][S][C][Ring2][Ring1][=N][=N][Ring2][Ring1][P],5.76862,0.31236830751,2.98101257778507
41774,"CC(C)[C@]1(O)CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C[C@H]1C
",[C][C][Branch1][C][C][C@][Branch1][C][O][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C@H1][Ring2][Ring1][Ring2][C],1.5988,0.872617858045,3.60740850579121
87612,"C/C(=N\N[C@@H]1N=CN=N1)c1ccc(Cl)c(Cl)c1
",[C][/C][=Branch1][#Branch2][=N][\N][C@@H1][N][=C][N][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],3.0847,0.65725264741,3.80589369122145
24658,"COc1cc(NS(C)(=O)=O)c(OC)cc1Cl
",[C][O][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Cl],1.7287,0.907389655181,1.90592100282086
195458,"CCNC(=O)N1CCN(Cc2csc(-c3ccc(Cl)cc3)n2)CC1
",[C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][C][C][Ring2][Ring1][Ring1],3.3106,0.889003212479,2.08409768693316
196808,"O=C([O-])c1ccccc1C(=O)N1CCS[C@H]1c1ccccc1
",[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9379,0.873790450084,2.91515609843579
66708,"Cc1ccc(/C=C/C(=O)N2CCN(Cc3cccnc3)CC2)cc1Cl
",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][Cl],3.40102,0.772857102376,2.0946473900228
213589,"Cc1noc(C)c1S(=O)(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2.20744,0.779298376434,3.86768860481772
49679,"COc1ccccc1[C@H](NC(=O)NCc1ccccn1)c1ccccn1
",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],3.074,0.709105930436,2.6023532081563
9655,"CC[C@H]([NH2+][C@@H]1CCCC1(C)C)c1ccc(C)cc1
",[C][C][C@H1][Branch1][=N][NH2+1][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.58822,0.815171353933,4.06484854791145
123027,"CC(C)CCO[C@@H]1CCCC[C@@H]1NC(=O)c1nccn2ccnc12
",[C][C][Branch1][C][C][C][C][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1],2.833,0.87800374741,3.40530303627744
122084,"Cc1cccc(OCCNC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
",[C][C][=C][C][=C][C][Branch2][Ring1][#C][O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N][=C][Ring2][Ring1][#Branch2],2.98384,0.507937108231,2.07041527252733
242460,"CS(=O)(=O)c1ccc(SCCCCS)cc1
",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][S][C][C][C][C][S][C][=C][Ring1][N],2.8922,0.488700310761,2.23027959422945
53602,"CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(-n4cnnn4)cc3)cc2C1=O
",[C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O],2.3107,0.647900915572,2.20041691410695
21276,"Cc1nn(CCO)c(C)c1C[NH+]1CCC(CC[NH+](C)C)CC1
",[C][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][NH1+1][C][C][C][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][C][Ring1][O],-1.17826,0.625907587328,4.68871881746418
61340,"COCc1cccc(C(=O)Nc2cc(C)nn2-c2ccc(C)nn2)c1
",[C][O][C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1],2.67784,0.770745839432,2.2802763716046
90190,"Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O
",[C][C][NH1][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=Branch1][C][=O][C][=Ring1][P][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][#N][C][Branch1][C][N][=O],3.3545,0.479381346131,3.46246512622123
166520,"NC(=S)c1[nH+]ccn1CC(=O)Nc1ccc(Br)cc1
",[N][C][=Branch1][C][=S][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],1.3376,0.834256270665,3.23907187530971
118480,"O=C([C@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCCCC1
",[O][=C][Branch2][Ring1][Branch2][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1],2.1911,0.839998109253,2.39303515288999
174379,"O=C(COc1ccccc1)Nc1nc(-c2ccc(Br)cc2)ns1
",[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][S][Ring1][N],3.9851,0.690832480361,1.99386950890954
52819,"N#Cc1ccc(Cl)c(NC(=O)NCCCCn2ccccc2=O)c1
",[N][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][=C][Ring2][Ring1][=Branch1],2.97528,0.78185247491,2.20901696688595
179095,"COc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OCCC#N)c1
",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C@H1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][#N][=C][Ring2][Ring1][Branch1],1.77998,0.641584796173,2.81313058427781
133740,"Cc1nc2ccccc2c(=O)n1N[C@@H](O)C(Cl)(Cl)Cl
",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][N][C@@H1][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],1.93702,0.658599183337,3.22568504611809
149637,"COc1ccc(NC(=O)COc2ccc(C)cc2-n2cnnc2)cc1OC
",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][O][C],2.61042,0.687722766495,2.20657511268717
213870,"O=C1CC[C@H](COC(=O)c2cccc(Br)c2)N1
",[O][=C][C][C][C@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][Ring1][S],1.8845,0.872398221933,2.66042446045222
9689,"CC(=O)c1cc(F)c(C)cc1N1CCO[C@H](C)C1
",[C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1],2.56182,0.754919513604,2.76343623631473
215148,"COCCn1nc(C)c(CNC(=O)N[C@@H]2CCC[C@H]2C(N)=O)c1C
",[C][O][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1][C],0.59954,0.688923748387,3.23315384199347
56806,"C[C@H]1Cc2ccc(CNC(=O)CSCc3ccc(F)cc3)cc2N1C(=O)c1ccccc1
",[C][C@H1][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],4.9667,0.531992767023,2.67941230495409
31911,"Cc1cc(C)c2oc(=O)n(C3CCN(C(=O)c4ccc(C#N)cc4)CC3)c2c1
",[C][C][=C][C][Branch1][C][C][=C][O][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][O],3.56032,0.669420318413,2.5142638250911
22748,"Cc1cccc(-c2nnc([S-])n2CC(=O)NCc2ccccc2CN2C[C@H](C)O[C@@H](C)C2)c1
",[C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=N][N][=C][Branch1][C][S-1][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][S],3.08492,0.535424735352,3.5139436337661
7891,"O=C(Nc1ccccc1C(=O)NCc1ccco1)C1=CCCCO1
",[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][C][C][O][Ring1][=Branch1],2.8424,0.878876398535,2.33077434245156
207235,"CC[C@H](NC(=O)NCc1ccc(C)cc1OC(C)(C)C)c1nccs1
",[C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1],4.57932,0.756557802604,2.92860915659433
134022,"Cc1nn(CN2CCO[C@@H](C(N)=O)C2)c(C)c1Br
",[C][C][=N][N][Branch1][P][C][N][C][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring1][S][Br],0.40604,0.894971511517,3.10573293961143
97354,"N#Cc1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)c1
",[N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][=C][Ring2][Ring1][Ring2],2.37328,0.485580827803,2.2920072033406
179382,"COCc1cc(NC(=O)C(=O)NCCc2ccc(Cl)cc2)ncn1
",[C][O][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=N][Ring2][Ring1][Branch1],1.5738,0.779881911371,2.22742624290405
196992,"CC[NH2+][C@H](C)[C@H]1CCC[NH+](C(CC)CC)C1
",[C][C][NH2+1][C@H1][Branch1][C][C][C@H1][C][C][C][NH1+1][Branch1][Branch2][C][Branch1][Ring1][C][C][C][C][C][Ring1][O],0.4417,0.67221129285,6.04707384795628
217225,"Cn1ccc(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2=O)c1
",[C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring1][=Branch1],1.9461,0.943382297808,2.63560578095613
3565,"[NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(F)cc1
",[NH3+1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-1.7805,0.640008074608,3.92439608599005
156539,"COc1ccc(CN2C[C@H](C)OCC2(C)C)cc1
",[C][O][C][=C][C][=C][Branch1][P][C][N][C][C@H1][Branch1][C][C][O][C][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][Ring1][S],2.6945,0.818263901985,2.74086095844974
177417,"O=C(Cc1noc(-c2csc([N+](=O)[O-])c2)n1)NCc1ccccc1
",[O][=C][Branch2][Ring1][=Branch2][C][C][=N][O][C][Branch1][#C][C][=C][S][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][Branch2][=N][Ring1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5652,0.542044461061,2.43923347288634
172617,"O=C(NCCCOc1cccc2cccnc12)c1cc2ccccc2oc1=O
",[O][=C][Branch2][Ring1][Ring2][N][C][C][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O],3.5401,0.402637564434,2.11442761970957
248384,"CC(=O)c1ccc(NC(=O)N[C@H]2[C@@H]3CCO[C@@H]3C23CCC3)cc1C
",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][Ring2][C],3.27672,0.822824403335,4.14242927277565
138763,"CCc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2
",[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],4.1394,0.753446936008,2.81300311818287
10063,"CCC[C@@H]1CN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC[NH2+]1
",[C][C][C][C@@H1][C][N][Branch2][Ring1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][NH2+1][Ring1][P],1.7959,0.670512043971,3.82305760257453
241619,"C[C@H](CNC(=O)Cn1cnc2ccc(F)cc2c1=O)Cn1cccn1
",[C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][N][C][=C][C][=N][Ring1][Branch1],1.1846,0.737739339727,2.83953285530835
176807,"CNC(=O)c1ccc(/C=C/C(=O)NC[C@@H](OC)c2ccccc2)cc1
",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2.5633,0.76098803677,2.53531335368322
219650,"COc1cccc(OC)c1C(=O)NCC[NH+]1CCN(c2ccc(F)cc2)CC1
",[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],0.9778,0.753246966398,3.09386216004728
94616,"CN1C(=O)C[C@H](NC(=O)C2([NH+](C)C)CCC2)[C@@H]1c1ccc(Cl)cc1
",[C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.7952,0.857256814129,4.18636732235926
17046,"N#CCCCC(=O)c1ccccc1I
",[N][#C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I],3.16778,0.479697178824,2.25307111823652
49317,"CC[NH+](Cc1cc(Br)ccc1O)[C@H](C)c1nnc(C)o1
",[C][C][NH1+1][Branch1][=C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1],2.01212,0.877757443793,4.33223137884943
31212,"COc1cc2c(c(OC)c1OC)[C@@H](c1ccc(Br)cc1)CC(=O)N2
",[C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2],3.949,0.827210015464,2.77835332611489
125734,"CC(C)/C(=C\C1CCCC1)CBr
",[C][C][Branch1][C][C][/C][=Branch1][=Branch2][=C][\C][C][C][C][C][Ring1][Branch1][C][Br],4.1539,0.48563499799,3.15901568728196
193899,"CCC[C@H](NC(=O)CSc1nc2ccccc2n(C)c1=O)c1cccs1
",[C][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][O][=O][C][=C][C][=C][S][Ring1][Branch1],3.7447,0.609212518019,2.84354877659924
229186,"CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccc(OC(C)C)cc3)ccc21
",[C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2],3.2514,0.791756255953,2.18076849140822
51582,"CC[NH+](CC)CCNc1cc(OC)cc2nccnc12
",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][C][=C][N][=C][Ring1][N][Ring1][=Branch1],0.975,0.801960350251,3.49618624073557
16742,"CCOc1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1],2.6291,0.814691759157,1.92436628634387
213955,"[NH3+]C1CCC(OC(=O)Nc2ccc(F)cc2)CC1
",[NH3+1][C][C][C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P],1.9273,0.850289652287,2.72738556173852
171503,"CON(C)C(=O)CN(C)[C@H]1CCCN(c2ccccc2)C1
",[C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],1.607,0.77904334367,2.73676963789651
224715,"CCOc1ccc(N(C)S(=O)(=O)Cc2cccc(C#N)c2)cc1
",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2],2.92318,0.809186675246,2.14731621528153
186638,"O=C(NCc1cccc2cccnc12)c1csc(-c2ccco2)n1
",[O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2],3.8813,0.594441000917,2.24932814526846
214780,"CCn1cc(C[NH2+]Cc2ccc(OC)cc2OC)cn1
",[C][C][N][C][=C][Branch2][Ring1][C][C][NH2+1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=N][Ring2][Ring1][C],1.1838,0.836298966093,3.12213360915662
168131,"Cc1csc(NC(=O)c2sc(-c3ccccc3F)nc2C)n1
",[C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=Ring1][N][C][=N][Ring2][Ring1][Branch1],4.27484,0.746581980023,2.16542261276988
31676,"CC(C)Cn1ccnc(Oc2ccc(OCC(N)=O)cc2)c1=O
",[C][C][Branch1][C][C][C][N][C][=C][N][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][C][Ring2][Ring1][C][=O],1.5557,0.843239361549,2.2473049172046
91319,"CC(C)(C)C[NH+](CCC#N)Cc1nc(-c2cccc(Br)c2)no1
",[C][C][Branch1][C][C][Branch1][C][C][C][NH1+1][Branch1][Branch1][C][C][C][#N][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][O][Ring1][N],2.84378,0.833601999243,3.99776423812396
148032,"CN(C)c1ccc(/C=C(/C#N)C(N)=O)cc1
",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][N][/C][=C][Branch1][Ring1][/C][#N][C][Branch1][C][N][=O][C][=C][Ring1][=N],1.14488,0.614632024874,2.19571448608178
138843,"Cc1ccn2nc(N[C@@H](C)c3cccs3)nc2c1
",[C][C][C][=C][N][N][=C][Branch1][=N][N][C@@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][=N][C][=Ring1][P],3.27232,0.770583399187,3.03878684010654
89029,"COc1ccc(-n2nc(C(=O)Oc3c(F)cccc3OC)cc2C)cc1
",[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][Ring1][P][C][C][=C][Ring2][Ring1][Branch2],3.55622,0.504302508056,2.15888660221392
132729,"COc1ccc2cccc(CC(=O)N[C@@H]3CCCc4cn[nH]c43)c2c1
",[C][O][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.3078,0.75505776515,2.9089064672646
226936,"CCc1nnc(SCCC(=O)Nc2ccc(C)cc2)n1-c1ccccc1
",[C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.25902,0.609116968921,1.98316487407904
32370,"COc1ccc(OC)c2[nH]c(C(F)(F)F)nc12
",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][NH1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Ring1][#C][=Ring1][=Branch2],2.5989,0.883041528678,2.41709735107133
56914,"C[S@](=O)CCNC(=O)Nc1cc(-c2ccccc2)on1
",[C][S@][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O],1.8416,0.886572344483,2.84246097157395
59612,"C[C@@H]1CN(Cc2ccccc2CNC(=O)c2cccc3cn[nH]c23)C[C@@H](C)O1
",[C][C@@H1][C][N][Branch2][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][O],3.1021,0.706706204141,3.07242500846254
97640,"CCC(=O)N1CCN(c2cc(C)cc(C)c2)C(=O)[C@@H]1C
",[C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Ring1][#C][C],2.27714,0.831458447667,2.72180091759285
202381,"COCc1ccccc1C(=O)N1CCC[C@@H](c2nc(C)cs2)C1
",[C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][Ring1][N],3.61772,0.837735562422,2.6752372494876
74820,"CC[C@H](C)NS(=O)(=O)c1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1
",[C][C][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][C],3.0174,0.580006036234,2.92797299994346
189845,"CC(C)OC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@H]1c1cccnc1
",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][Branch1][S][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1],3.3027,0.673595113176,3.15450243641941
242747,"C[C@H]1CCC[C@@H]([NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)C1
",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][NH1+1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Branch1],2.2594,0.889624009852,4.0789505889964
196372,"C[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1c(F)cccc1F
",[C][C@H1][Branch1][P][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],3.09,0.840787774966,2.70176372301407
5953,"O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1
",[O][=C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],2.7005,0.527009204079,2.04361171847504
244602,"COc1ccc(Br)cc1[C@@H]1CC(=O)N2CN(c3ccc(Cl)cc3)CSC2=C1C#N
",[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][C][C][=Branch1][C][=O][N][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][S][C][Ring1][=N][=C][Ring2][Ring1][C][C][#N],5.33058,0.562144629954,3.12707943709349
82239,"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc(C(C)C)c1
",[C][C][S@][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2],2.9445,0.781703155013,3.47615570577456
48077,"CCC[C@H](C)NC(=O)[C@H](C)N1CCN(C(=O)c2ccco2)CC1
",[C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N],1.7307,0.873091467416,2.82599324104721