jarod0411/cancer_5120_6_14 · Datasets at Hugging Face

smiles stringlengths 11 101	scaffold_smiles stringlengths 6 74	selfies stringlengths 45 366	scaffold_selfies stringlengths 26 296	QED float64 0.15 0.95	DockingScore float64 6 13.8	sa float64 1.21 6.51	norm_sa float64 0 1	sol float64 -4.5 6.12	norm_sol float64 0 1	qed float64 0.15 0.95	dock float64 6 13.8	norm_dock float64 0 0.98
COc1cc(O)c(C(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1	O=C(Cc1ccccc1)c1ccccc1	[C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.83068	7.122448	2.123061	0.821983	4.1416	0.767131	0.83068	7.122448	0.140306
O=C([O-])CSc1nnc(/C=C\c2ccccc2)[nH]1	C(=C\c1nnc[nH]1)\c1ccccc1	[O][=C][Branch1][C][O-1][C][S][C][=N][N][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=N]	[C][=Branch1][=Branch2][=C][\C][=N][N][=C][NH1][Ring1][Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]	0.804685	10.19884	3.104163	0.541668	0.8171	0.359951	0.804685	10.19884	0.524855
CC(C)NC(=O)[C@@H](C)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1	O=C(Nc1ccccc1)N1CC[NH2+]CC1	[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]	0.74782	7.607112	3.649874	0.38575	0.4712	0.317586	0.74782	7.607112	0.200889
CCOC(=O)C1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1	O=S(=O)(c1ccccc1)N1CCC1	[C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][P]	[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring2]	0.452356	9.22369	2.242488	0.787861	1.4318	0.435238	0.452356	9.22369	0.402961
O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1I	O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1	[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][I]	[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.671979	10.030034	1.868328	0.894763	4.606	0.82401	0.671979	10.030034	0.503754
COc1ccc2c(c1)CCCN2C(=O)Cc1noc2ccccc12	O=C(Cc1noc2ccccc12)N1CCCc2ccccc21	[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]	[O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]	0.741796	13.474735	2.22372	0.793223	3.3583	0.671193	0.741796	13.474735	0.934342
O=C1[N-]C(=S)S/C1=C\c1ccco1	O=C1[N-]C(=S)S/C1=C\c1ccco1	[O][=C][N-1][C][=Branch1][C][=S][S][/C][Ring1][=Branch1][=C][\C][=C][C][=C][O][Ring1][Branch1]	[O][=C][N-1][C][=Branch1][C][=S][S][/C][Ring1][=Branch1][=C][\C][=C][C][=C][O][Ring1][Branch1]	0.527511	8.731045	3.969901	0.294314	2.5525	0.5725	0.527511	8.731045	0.341381
Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1N(C)S(C)(=O)=O	O=C(Nc1c[nH]n(-c2ccccc2)c1=O)c1ccccc1	[C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][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][C][=C][Ring2][Ring1][#Branch1][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O]	[O][=C][Branch2][Ring1][Ring2][N][C][=C][NH1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.675486	7.140042	2.366247	0.752501	2.44094	0.558836	0.675486	7.140042	0.142505
COc1ccccc1-c1noc(-c2cnc(C)nc2)n1	c1ccc(-c2noc(-c3cncnc3)n2)cc1	[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][N][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=N][Ring1][N]	[C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P]	0.726237	8.760925	2.192749	0.802072	2.51062	0.567371	0.726237	8.760925	0.345116
COc1cccc([C@H]2CCCN2C(=O)c2csc(Cc3ccccc3)n2)c1	O=C(c1csc(Cc2ccccc2)n1)N1CCC[C@@H]1c1ccccc1	[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][=Branch2]	[O][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.645091	8.959019	2.549156	0.700241	4.7198	0.837948	0.645091	8.959019	0.369877
N#CCc1ccc(/N=C/c2ccc(OC3CSC3)cc2)cc1	C(=N/c1ccccc1)\c1ccc(OC2CSC2)cc1	[N][#C][C][C][=C][C][=C][Branch2][Ring1][Ring2][/N][=C][/C][=C][C][=C][Branch1][Branch2][O][C][C][S][C][Ring1][Ring2][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1]	[C][=Branch1][#Branch2][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][Branch1][Branch2][O][C][C][S][C][Ring1][Ring2][C][=C][Ring1][O]	0.784342	8.707687	2.545482	0.701291	3.99748	0.749479	0.784342	8.707687	0.338461
COCC(=O)Nc1ccc(OC)cc1NC(=O)C[NH+]1CCCC1	O=C(C[NH+]1CCCC1)Nc1ccccc1	[C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][Ring1][Branch1]	[O][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.654649	6.170169	3.30039	0.485603	-0.1027	0.247295	0.654649	6.170169	0.021271
O=C(NCc1ccccc1C[NH+]1CCCCCC1)c1cnn[nH]1	O=C(NCc1ccccc1C[NH+]1CCCCCC1)c1cnn[nH]1	[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][N][=N][NH1][Ring1][Branch1]	[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][N][=N][NH1][Ring1][Branch1]	0.760118	8.846592	3.823428	0.336163	0.6936	0.344825	0.760118	8.846592	0.355824
C[C@@H](c1cccs1)[N@H+](C)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1	c1ccc(Cc2noc(C[NH2+]Cc3cccs3)n2)cc1	[C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N@H1+1][Branch1][C][C][C][C][=N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring1][S]	[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=N][O][C][Branch1][O][C][NH2+1][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2]	0.709506	7.5102	3.944484	0.301576	3.5166	0.690582	0.709506	7.5102	0.188775
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/n2c(C)nc3ccc(Br)cc3c2=O)o1	O=c1c2ccccc2ncn1/N=C/c1ccc(-c2ccccc2)o1	[C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=N][/N][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N][=O][O][Ring2][Ring1][Ring2]	[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][/N][=C][/C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O]	0.234322	7.192928	2.625774	0.67835	4.52642	0.814263	0.234322	7.192928	0.149116
CCn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C	O=c1[nH]c(=O)c2[nH]cnc2[nH]1	[C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C]	[O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][NH1][Ring1][#Branch2]	0.731123	8.578764	2.425064	0.735696	-0.969	0.141192	0.731123	8.578764	0.322345
O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCC1	O=C(/C=C/c1ccccc1)N1CCCC1	[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1]	[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]	0.46644	8.926687	1.983242	0.861931	2.2304	0.53305	0.46644	8.926687	0.365836
O=S1(=O)NC[C@H](O)c2cc(Cl)sc21	O=S1(=O)NCCc2ccsc21	[O][=S][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Ring1][N]	[O][=S][=Branch1][C][=O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][Ring1][#Branch2]	0.701482	9.186141	4.207725	0.226364	0.7268	0.348891	0.701482	9.186141	0.398268
CC(C)(C)NC(=O)NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1	c1csc(C[N@@H+]2CCc3ccccc3C2)c1	[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]	[C][=C][S][C][Branch1][S][C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][S]	0.772687	6.577924	4.150077	0.242835	2.5281	0.569512	0.772687	6.577924	0.072241
COc1cc2c(c(OC)c1OC)CCCC2=O	O=C1CCCc2ccccc21	[C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][C][C][Ring1][N][=O]	[O][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]	0.806905	9.018063	2.165651	0.809814	2.2314	0.533172	0.806905	9.018063	0.377258
CCC(=O)NC(=S)Nc1cc(Br)ccc1-c1ccc(C(=O)[O-])o1	c1ccc(-c2ccco2)cc1	[C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2]	[C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O]	0.770719	7.395346	2.815298	0.624201	2.2956	0.541035	0.770719	7.395346	0.174418
CN1CCc2cc([C@@H](CNC(=O)C3CC3)[NH+]3CCCCC3)ccc21	O=C(NC[C@H](c1ccc2c(c1)CCN2)[NH+]1CCCCC1)C1CC1	[C][N][C][C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1]	[O][=C][Branch2][Ring1][=N][N][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1]	0.855198	8.065305	3.980386	0.291318	1.315	0.420933	0.855198	8.065305	0.258163
Cn1ccnc1Sc1ccc(F)cc1NC(=O)CCOc1ccccc1	O=C(CCOc1ccccc1)Nc1ccccc1Sc1ncc[nH]1	[C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][=C][NH1][Ring1][Branch1]	0.678815	7.963102	2.17215	0.807957	4.118	0.76424	0.678815	7.963102	0.245388
C[C@]1(c2ccc(Cl)c(Cl)c2)CC(=O)NC1=O	O=C1CC(c2ccccc2)C(=O)N1	[C][C@][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][Ring1][=C][=O]	[O][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N]	0.785372	10.808035	2.974077	0.578835	2.2976	0.54128	0.785372	10.808035	0.601004
Cn1ccnc1C[N@@H+]1CCC[C@@H](c2nnc(C[NH+]3CCC(O)CC3)n2C)C1	c1c[nH]c(C[N@@H+]2CCC[C@@H](c3nnc(C[NH+]4CCCCC4)[nH]3)C2)n1	[C][N][C][=C][N][=C][Ring1][Branch1][C][N@@H1+1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=N][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][Ring1][=N][C][C][Ring2][Ring1][Ring2]	[C][=C][NH1][C][Branch2][Ring1][S][C][N@@H1+1][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][NH1][Ring1][N][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2]	0.567853	6.256122	5.442883	0	-1.9493	0.021126	0.567853	6.256122	0.032015
CCOc1ccc2nc(SCc3cc(=O)n4nc(CC)sc4n3)[nH]c2c1	O=c1cc(CSc2nc3ccccc3[nH]2)nc2scnn12	[C][C][O][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][S][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][Ring1][C][C][S][C][Ring1][#Branch1][=N][Ring1][N][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]	[O][=C][C][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=C][S][C][=N][N][Ring2][Ring1][Ring2][Ring1][Branch1]	0.511174	8.545471	2.626996	0.678001	3.2807	0.661689	0.511174	8.545471	0.318184
CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2F)NC(=O)N1	O=C1NC=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)N1	[C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2]	[O][=C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1]	0.825966	6.105186	2.554492	0.698717	3.50542	0.689212	0.825966	6.105186	0.013148
COc1ccc2cc(C[N@@H+]3CCN(C)[C@H](CO)C3)ccc2c1	c1ccc2cc(C[NH+]3CCNCC3)ccc2c1	[C][O][C][=C][C][=C][C][=C][Branch1][P][C][N@@H1+1][C][C][N][Branch1][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2]	[C][=C][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][C][=C][C][Ring1][=N][=C][Ring1][P]	0.865438	9.400788	4.019414	0.280167	0.5396	0.325963	0.865438	9.400788	0.425099
Cc1c[nH]c(CN(C)C(=O)CCn2cnc3ccccc32)[nH+]1	O=C(CCn1cnc2ccccc21)NCc1[nH]cc[nH+]1	[C][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=NH1+1][Ring2][Ring1][Branch1]	[O][=C][Branch1][S][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][NH1][C][=C][NH1+1][=Ring1][Branch1]	0.776003	6.239594	3.320673	0.479808	1.53562	0.447954	0.776003	6.239594	0.029949
Cc1ccc2nc(COc3ccc(F)cc3)[nH]c(=O)c2c1	O=c1[nH]c(COc2ccccc2)nc2ccccc12	[C][C][=C][C][=C][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][C][Ring1][S][=C][Ring2][Ring1][Ring2]	[O][=C][NH1][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1]	0.804172	9.008991	1.973155	0.864813	2.94962	0.621139	0.804172	9.008991	0.376124
Cc1ccc(NC(=O)COc2cccc3ccccc23)c(C)c1	O=C(COc1cccc2ccccc12)Nc1ccccc1	[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1]	[O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.771811	9.491327	1.629238	0.963075	4.47414	0.80786	0.771811	9.491327	0.436416
O=C(CCc1ccccc1)N1C[C@H]2CCCCN(C(=O)c3ccnc(-c4cncnc4)c3)[C@H]2C1	O=C(CCc1ccccc1)N1C[C@H]2CCCCN(C(=O)c3ccnc(-c4cncnc4)c3)[C@H]2C1	[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2]	[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2]	0.587111	7.613074	3.235052	0.504271	3.6245	0.703797	0.587111	7.613074	0.201634
Cc1cc(C)n(-c2cccc(C[N@H+](C)Cc3cc(=O)n4[nH]cnc4n3)c2)n1	O=c1cc(C[NH2+]Cc2cccc(-n3cccn3)c2)nc2nc[nH]n12	[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N@H1+1][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][N][NH1][C][=N][C][Ring1][Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch2]	[O][=C][C][=C][Branch2][Ring1][Branch1][C][NH2+1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][N][=C][N][=C][NH1][N][Ring2][Ring1][#Branch1][Ring1][Branch1]	0.537986	10.253707	4.001826	0.285193	0.43504	0.313157	0.537986	10.253707	0.531713
C[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2c(Cl)cccc2s1	O=C(Nc1nc2ccccc2s1)c1cccs1	[C][NH1+1][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2]	[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1]	0.499187	6.66832	3.382914	0.462025	2.7107	0.591876	0.499187	6.66832	0.08354
O=C(C1CC(O)C1)N1C[C@H]2[C@H](C1)c1ccccc1[C@@H]2[NH+]1CCOCC1	O=C(C1CCC1)N1C[C@H]2[C@H](C1)c1ccccc1[C@@H]2[NH+]1CCOCC1	[O][=C][Branch1][#Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1][N][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]	[O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]	0.792962	9.215668	4.644238	0.101646	-0.0307	0.256114	0.792962	9.215668	0.401958
Cc1cc(O)cc(C)c1NC(=O)c1ccccc1	O=C(Nc1ccccc1)c1ccccc1	[C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.792716	8.894472	1.663785	0.953204	3.26134	0.659318	0.792716	8.894472	0.361809
Cc1ccc(CNC(=O)c2ccccc2NC(=O)CS(=O)(=O)c2ccccc2)cc1	O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1	[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N]	[O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.610839	6.226877	1.894253	0.887356	3.33742	0.668636	0.610839	6.226877	0.02836
Cc1ccccc1C(=O)N1CC[NH+](Cc2nc3ccccc3[nH]2)CC1	O=C(c1ccccc1)N1CC[NH+](Cc2nc3ccccc3[nH]2)CC1	[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S]	[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S]	0.76042	8.772453	3.142072	0.530837	1.41222	0.43284	0.76042	8.772453	0.346557
COC(=O)[C@@H](c1ccccc1F)[N@@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1	c1ccc(C[N@@H+]2CCC[C@H](Cc3[nH]cc[nH+]3)C2)cc1	[C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N@@H1+1][C][C][C][C@H1][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][Ring1][=N]	[C][=C][C][=C][Branch2][Ring1][Ring2][C][N@@H1+1][C][C][C][C@H1][Branch1][=Branch2][C][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]	0.811004	8.016364	5.263277	0	0.73	0.349283	0.811004	8.016364	0.252046
N#Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1	O=C(/C=C/c1ccccc1)c1ccccc1	[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C]	[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.605505	8.650594	2.001757	0.856641	4.76118	0.843016	0.605505	8.650594	0.331324
CCCCS(=O)(=O)N(C)Cc1cnn(CC)c1	c1cn[nH]c1	[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1]	[C][C][=N][NH1][C][=Ring1][Branch1]	0.744737	7.993162	2.442866	0.73061	1.4647	0.439268	0.744737	7.993162	0.249145
C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1	c1ccc(-c2noc([C@@H]3CCC[NH2+]3)n2)cc1	[C][N@H1+1][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][O][Ring1][S]	[C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C@@H1][C][C][C][NH2+1][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S]	0.876858	9.773013	4.295766	0.20121	0.9556	0.376914	0.876858	9.773013	0.471627
CCN([C@H]1CCS(=O)(=O)C1)S(C)(=O)=O	O=S1(=O)CCCC1	[C][C][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O]	[O][=S][=Branch1][C][=O][C][C][C][C][Ring1][=Branch1]	0.664758	8.378367	3.068511	0.551854	-0.545	0.193123	0.664758	8.378367	0.297296
COc1ccc(CN(C(=O)C(C)C)[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1	O=C(CNCc1ccccc1)NCc1ccccc1	[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2]	[O][=C][Branch1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.724511	8.36743	2.503124	0.713393	4.0381	0.754454	0.724511	8.36743	0.295929
CC[NH2+]Cc1c(C)n(C)c2ccc(O)cc12	c1ccc2[nH]ccc2c1	[C][C][NH2+1][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][N][Ring1][#Branch1]	[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]	0.801881	10.232394	3.434177	0.447378	1.27562	0.41611	0.801881	10.232394	0.529049
O=[N+]([O-])c1cnn(-c2ccc(Cl)cn2)c1	c1ccc(-n2cccn2)nc1	[O][=N+1][Branch1][C][O-1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Ring1][N]	[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O]	0.576175	8.627746	2.353561	0.756126	1.8289	0.483875	0.576175	8.627746	0.328468
O=C(Nc1cnc2ccccc2c1)c1cnccn1	O=C(Nc1cnc2ccccc2c1)c1cnccn1	[O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1]	[O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1]	0.757209	8.817285	1.961369	0.86818	2.2771	0.53877	0.757209	8.817285	0.352161
Cc1cccc(N2CC[NH+](CC(=O)NCCn3cnc(C)c3C)CC2)c1	O=C(C[NH+]1CCN(c2ccccc2)CC1)NCCn1ccnc1	[C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]	[O][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][N][C][=C][N][=C][Ring1][Branch1]	0.784355	7.242184	3.437739	0.44636	0.32966	0.30025	0.784355	7.242184	0.155273
O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[N@@H+](Cc1ccccn1)C2	O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[N@@H+](Cc1ccccn1)C2	[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C]	[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C]	0.861903	7.867098	4.890989	0.031146	1.0587	0.389542	0.861903	7.867098	0.233387
COc1ccc(C)cc1-n1ccc(C(=O)N2CC(n3ccnc3)C2)n1	O=C(c1ccn(-c2ccccc2)n1)N1CC(n2ccnc2)C1	[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][S]	[O][=C][Branch2][Ring1][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][N][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2]	0.73108	7.099457	2.580073	0.691408	2.08292	0.514987	0.73108	7.099457	0.137432
COc1cccc(-c2nn3c(CCc4ccccc4)nnc3s2)c1OC	c1ccc(CCc2nnc3sc(-c4ccccc4)nn23)cc1	[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][S][Ring1][S][=C][Ring2][Ring1][=Branch1][O][C]	[C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1]	0.521144	11.898014	2.264741	0.781503	3.6552	0.707557	0.521144	11.898014	0.737252
COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1	O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1	[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N]	[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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]	0.653398	7.295974	2.111481	0.825291	3.07152	0.636069	0.653398	7.295974	0.161997
CCN(C(=O)C[N@@H+]1CC[C@](C)(O)[C@H](Oc2cccc(F)c2)C1)c1cccc(C)c1	O=C(C[N@@H+]1CCC[C@H](Oc2ccccc2)C1)Nc1ccccc1	[C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][N@@H1+1][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]	[O][=C][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.778356	10.582588	4.292418	0.202166	1.97422	0.501673	0.778356	10.582588	0.572824
CCN(CC)S(=O)(=O)N1CCN(c2ncccn2)CC1	c1cnc(N2CCNCC2)nc1	[C][C][N][Branch1][Ring1][C][C][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][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N]	0.775852	8.454799	2.282377	0.776464	0.1852	0.282557	0.775852	8.454799	0.30685
C[C@H]1C[N@@H+](Cc2ncnn2C(C)(C)C)C[C@H](c2ccc(F)cc2)O1	c1ccc([C@H]2C[N@H+](Cc3ncn[nH]3)CCO2)cc1	[C][C@H1][C][N@@H1+1][Branch1][P][C][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch1]	[C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=N][NH1][Ring1][Branch1][C][C][O][Ring1][N][C][=C][Ring2][Ring1][C]	0.930116	9.529565	4.593731	0.116077	1.7171	0.470182	0.930116	9.529565	0.441196
O=C([O-])c1cccc(S(=O)(=O)N2CCCCC2)c1	O=S(=O)(c1ccccc1)N1CCCCC1	[O][=C][Branch1][C][O-1][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]	[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]	0.785622	10.079618	2.272219	0.779366	0.2247	0.287395	0.785622	10.079618	0.509952
COCC[NH+]1CCN(Cc2nnnn2-c2cc(C)ccc2F)CC1	c1ccc(-n2nnnc2CN2CC[NH2+]CC2)cc1	[C][O][C][C][NH1+1][C][C][N][Branch2][Ring1][Branch1][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring2]	[C][=C][C][=C][Branch1][P][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]	0.768114	6.844592	3.572088	0.407975	-0.54328	0.193333	0.768114	6.844592	0.105574
CC1(C)CC(=O)c2sc(NC(=O)c3cc(-c4ccccc4)on3)nc2C1	O=C(Nc1nc2c(s1)C(=O)CCC2)c1cc(-c2ccccc2)on1	[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][=N][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch2]	[O][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O]	0.74955	7.418529	2.482966	0.719152	4.2055	0.774957	0.74955	7.418529	0.177316
COc1ccc([C@H]2CN(C(=O)c3ccsc3)CC[N@H+]2C)cc1	O=C(c1ccsc1)N1CC[NH2+][C@@H](c2ccccc2)C1	[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][N@H1+1][Ring1][=N][C][C][=C][Ring2][Ring1][Ring2]	[O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][NH2+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]	0.930062	12.873903	3.922713	0.307796	1.4685	0.439733	0.930062	12.873903	0.859238
Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1	O=C(COc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1	[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][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]	[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N]	0.893723	6.420928	2.20047	0.799866	3.63702	0.705331	0.893723	6.420928	0.052616
O=C1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3c(F)cccc3Cl)C3CC3)c2)CCN1	O=C1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)C3CC3)c2)CCN1	[O][=C][C][N][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1][C][C][N][Ring2][Ring1][=C]	[O][=C][C][N][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1][C][C][N][Ring2][Ring1][N]	0.709375	8.597283	2.471163	0.722525	2.4044	0.554361	0.709375	8.597283	0.32466
COc1cccc(C#N)c1OCC(=O)N1CCCCCC1	O=C(COc1ccccc1)N1CCCCCC1	[C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1]	[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1]	0.852861	7.726749	2.039213	0.845939	2.34828	0.547488	0.852861	7.726749	0.215844
O=C(Nc1ccc2[nH]ccc2c1)c1cccc(-n2cccc2)c1	O=C(Nc1ccc2[nH]ccc2c1)c1cccc(-n2cccc2)c1	[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O]	[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O]	0.584856	8.385871	2.101221	0.828223	4.2109	0.775619	0.584856	8.385871	0.298234
O=S(=O)(c1cccnc1)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1	O=S(=O)(c1cccnc1)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1	[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][#C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C]	[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][#C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C]	0.881508	9.563075	4.049875	0.271464	0.4858	0.319374	0.881508	9.563075	0.445384
CC[C@@H](NC(=O)[C@@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)cc1	O=C(CNc1ccccc1)NCc1ccccc1	[C][C][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]	[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.760181	6.390963	3.038748	0.560358	4.03386	0.753935	0.760181	6.390963	0.04887
COc1ccc(/C=C/C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1OC	O=C(/C=C/c1ccccc1)Oc1cc[nH]c(=O)c1	[C][O][C][=C][C][=C][Branch2][Ring1][O][/C][=C][/C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch1][O][C]	[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1]	0.362744	10.191172	2.513675	0.710379	2.22752	0.532697	0.362744	10.191172	0.523896
NC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]12	O=C1[C@@H]2[C@H](C[N@@H+]3C=Cc4ccccc4[C@@H]23)C(=O)N1c1ccc2c(c1)OCO2	[N][C][=Branch1][C][=O][C@H1][C@@H1][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][S][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@@H1+1][Ring2][Ring1][O][Ring1][#Branch2]	[O][=C][C@@H1][C@H1][Branch2][Ring1][C][C][N@@H1+1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]	0.686169	7.87376	4.603324	0.113336	-0.0011	0.259739	0.686169	7.87376	0.23422
C[C@@H]1[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1	C(#CC1C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C1)c1ccccc1	[C][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][Branch1][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring2][Branch1][C][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]	[C][#Branch2][Ring1][#C][#C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.627774	7.016132	4.44662	0.158109	4.0523	0.756193	0.627774	7.016132	0.127017
Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Cl)CC2)c1	O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1	[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S][=C][Ring2][Ring1][#Branch2]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][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]	0.834065	6.713065	1.932285	0.87649	3.99624	0.749327	0.834065	6.713065	0.089133
CC[C@H](C(=O)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)[N@H+](C)CC	C1C2CC3CC1CC(C2)C3	[C][C][C@H1][Branch2][Ring1][=N][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][N@H1+1][Branch1][C][C][C][C]	[C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1]	0.69171	9.286152	6.146764	0	0.4995	0.321052	0.69171	9.286152	0.410769
COC(=O)c1ccc(S(=O)(=O)N(C)C)nc1	c1ccncc1	[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][Ring1][N]	[C][=C][C][=N][C][=C][Ring1][=Branch1]	0.705665	9.235927	2.148199	0.8148	0.1185	0.274387	0.705665	9.235927	0.404491
CCOC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F	c1cn[nH]c1	[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F]	[C][C][=N][NH1][C][=Ring1][Branch1]	0.771382	8.579735	2.509082	0.711691	2.8336	0.606929	0.771382	8.579735	0.322467
Cc1ccc(NC(=O)c2nnn(-c3ccc(C)cc3)c2O)cc1	O=C(Nc1ccccc1)c1cn(-c2ccccc2)nn1	[C][C][=C][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][O][C][=C][Ring2][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O]	0.779437	8.478684	2.029656	0.84867	2.84204	0.607963	0.779437	8.478684	0.309836
CCCC[N@H+](C)[C@@H](C)C(=O)Nc1ccc(C#N)cc1	c1ccccc1	[C][C][C][C][N@H1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]	[C][=C][C][=C][C][=C][Ring1][=Branch1]	0.807239	8.682933	3.808167	0.340524	1.20008	0.406858	0.807239	8.682933	0.335367
O=C(NCC[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1cnc[nH]1	O=C(NCC[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1cnc[nH]1	[O][=C][Branch2][Ring1][=Branch1][N][C][C][C@@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][N][=C][NH1][Ring1][Branch1]	[O][=C][Branch2][Ring1][=Branch1][N][C][C][C@@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][N][=C][NH1][Ring1][Branch1]	0.732688	6.172689	4.17987	0.234323	0.6346	0.337598	0.732688	6.172689	0.021586
Cc1ccc(C(=O)[O-])cc1-n1c(C)ccc1C	c1ccc(-n2cccc2)cc1	[C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C]	[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O]	0.785897	8.801236	2.62088	0.679749	1.76606	0.476178	0.785897	8.801236	0.350155
O=C(Nc1cccc(Cl)c1)c1cn(-c2ccccc2)nc1-c1cccnc1	O=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccnc1	[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]	0.55565	8.474807	1.981758	0.862355	4.84	0.85267	0.55565	8.474807	0.309351
Cn1cc2c(n1)[C@@H](C(=O)Nc1ccccc1F)CN(C(=O)c1ccncc1)C2	O=C(Nc1ccccc1)[C@H]1CN(C(=O)c2ccncc2)Cc2c[nH]nc21	[C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][P]	0.7575	6.619727	3.081305	0.548198	2.3325	0.545555	0.7575	6.619727	0.077466
COC[C@@]1(O)CCN(C(=O)Nc2ccc(SC)cc2)CC1(C)C	O=C(Nc1ccccc1)N1CCCCC1	[C][O][C][C@@][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C][Branch1][C][C][C]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]	0.828509	6.972551	3.107157	0.540812	3.0498	0.633409	0.828509	6.972551	0.121569
CCN(C(=O)c1ccccc1)c1nc(-c2ccccc2)cs1	O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1	[C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O]	[O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.711864	9.010939	1.86165	0.896671	4.4768	0.808186	0.711864	9.010939	0.376367
CC(C)(C)c1csc(CNC(=O)c2ncoc2C2CC2)n1	O=C(NCc1nccs1)c1ncoc1C1CC1	[C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][P]	[O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1]	0.941286	7.400993	2.822191	0.622231	3.236	0.656214	0.941286	7.400993	0.175124
CSc1ccccc1NC(=O)[C@@H](C)n1nc(C)c([N+](=O)[O-])c1C	O=C(Cn1cccn1)Nc1ccccc1	[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C]	[O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.514403	7.414203	2.76167	0.639523	3.32974	0.667695	0.514403	7.414203	0.176775
COc1cc2c(cc1OC)/C(=C/[N+](=O)[O-])[NH2+]C(C)(C)C2	C=C1[NH2+]CCc2ccccc21	[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][/C][=Branch1][#Branch1][=C][/N+1][=Branch1][C][=O][O-1][NH2+1][C][Branch1][C][C][Branch1][C][C][C][Ring1][S]	[C][=C][NH2+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]	0.665351	9.183088	3.570031	0.408563	1.177	0.404031	0.665351	9.183088	0.397886
COc1cccc(CCC(=O)N2C[C@@H](C)[C@@](C)(O)C2)c1	O=C(CCc1ccccc1)N1CCCC1	[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2][=C][Ring2][Ring1][C]	[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]	0.913591	9.241211	3.009244	0.568787	1.8571	0.487329	0.913591	9.241211	0.405151
O=C(COc1cccc(Cl)c1)Nc1cccnc1	O=C(COc1ccccc1)Nc1cccnc1	[O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]	[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]	0.921759	8.260854	1.67025	0.951357	2.7525	0.596996	0.921759	8.260854	0.282607
N#CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1	O=C1S/C(=C/c2ccccc2)C(=O)N1Cc1ccccc1	[N][#C][C][O][C][=C][C][=C][Branch2][Ring1][#C][/C][=C][/S][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2]	[O][=C][S][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.415764	10.672056	2.291357	0.773898	3.73368	0.717169	0.415764	10.672056	0.584007
COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5Br)no4)ncn3n2)cc1	O=c1c2cc(-c3ccccc3)nn2cnn1Cc1nc(-c2ccccc2)no1	[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][O][Ring1][N][N][=C][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]	[O][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=N][N][Ring1][#C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O]	0.380892	8.197064	2.574128	0.693106	3.4274	0.679657	0.380892	8.197064	0.274633
Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c(-n2cnnc2)c1	O=C(COc1ccccc1-n1cnnc1)Nc1cc2c(s1)CCCC2	[C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][Ring1][=Branch2][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring2][Ring1][O]	[O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1]	0.71703	7.697971	2.625797	0.678344	3.4052	0.676938	0.71703	7.697971	0.212246
Cc1cc2nc(NC(N)=S)sc2cc1C	c1ccc2scnc2c1	[C][C][=C][C][N][=C][Branch1][#Branch1][N][C][Branch1][C][N][=S][S][C][=Ring1][=Branch2][C][=C][Ring1][=N][C]	[C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2]	0.74846	9.823823	2.304564	0.770124	2.56864	0.574477	0.74846	9.823823	0.477978
CN(C)C(=O)N1C[C@H]2C[N@H+](CCOc3ccccc3)C[C@@]2(C(=O)[O-])C1	c1ccc(OCC[N@@H+]2CC3CNC[C@H]3C2)cc1	[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N@H1+1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Ring1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][Ring2]	[C][=C][C][=C][Branch1][S][O][C][C][N@@H1+1][C][C][C][N][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][=C][Ring1][P]	0.689835	8.355854	4.72131	0.079626	-1.6864	0.053326	0.689835	8.355854	0.294482
O=C(Oc1ccccc1)C1[C@H]2CCC[C@@H]1C2c1ccccc1	O=C(Oc1ccccc1)C1[C@H]2CCC[C@@H]1C2c1ccccc1	[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.618004	10.283808	3.815532	0.338419	4.4219	0.801461	0.618004	10.283808	0.535476
CCCCN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O	O=C1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N1	[C][C][C][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]	[O][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][S]	0.828626	8.868917	2.667957	0.666298	2.4309	0.557607	0.828626	8.868917	0.358615
Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)no1	O=C(Nc1ccccc1)Nc1ccon1	[C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][O][Ring1][P]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][O][N][=Ring1][Branch1]	0.878365	7.950727	1.936291	0.875345	3.93382	0.741682	0.878365	7.950727	0.243841
COc1ccc(Cl)cc1NC(=O)c1nnn(-c2ccccc2OC)c1C	O=C(Nc1ccccc1)c1cn(-c2ccccc2)nn1	[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Ring1][=N][C]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O]	0.741189	6.703973	2.029031	0.848848	3.49862	0.68838	0.741189	6.703973	0.087997
Fc1cc(Br)cc(F)c1C1OCCO1	c1ccc(C2OCCO2)cc1	[F][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][O][C][C][O][Ring1][Branch1]	[C][=C][C][=C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][=C][Ring1][O]	0.776862	8.084625	2.697302	0.657914	2.7727	0.59947	0.776862	8.084625	0.260578
C[C@@H](C[NH3+])N(C)C(=O)c1ccccc1Br	c1ccccc1	[C][C@@H1][Branch1][Ring1][C][NH3+1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]	[C][=C][C][=C][C][=C][Ring1][=Branch1]	0.881264	7.429151	3.245614	0.501253	1.1515	0.400908	0.881264	7.429151	0.178644
O=C(Nc1cccc(-c2cnc[nH]2)c1)N1CCC[C@H](Cn2ccnc2)C1	O=C(Nc1cccc(-c2cnc[nH]2)c1)N1CCC[C@H](Cn2ccnc2)C1	[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N]	[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N]	0.758179	9.523103	2.999148	0.571672	3.2173	0.653924	0.758179	9.523103	0.440388
COc1ccc([C@@H]2CC(=O)c3c(C)cc4oc(=O)c(C)c(C)c4c3O2)cc1OC	O=C1C[C@@H](c2ccccc2)Oc2c1ccc1oc(=O)ccc21	[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][=Branch2][=C][Ring1][=C][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][O][C]	[O][=C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][N][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][Ring1][O][=Ring1][#Branch1]	0.611497	8.932264	3.099345	0.543044	4.44196	0.803918	0.611497	8.932264	0.366533
CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4C)[C@@H]3C2=O)cc1	O=C(CN1N=N[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21)Nc1ccccc1	[C][C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@H1][N][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O]	[O][=C][Branch2][Ring1][=C][C][N][N][=N][C@@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][=N][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.79252	6.99235	3.113154	0.539099	2.48932	0.564762	0.79252	6.99235	0.124044
O=C(c1ccc(Cl)cc1)c1nccs1	O=C(c1ccccc1)c1nccs1	[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][S][Ring1][Branch1]	[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1]	0.732951	7.977216	1.997145	0.857959	3.0275	0.630677	0.732951	7.977216	0.247152

COc1cc(O)c(C(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1

O=C(Cc1ccccc1)c1ccccc1

[C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2]

[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.83068

7.122448

2.123061

0.821983

4.1416

0.767131

0.83068

7.122448

0.140306

O=C([O-])CSc1nnc(/C=C\c2ccccc2)[nH]1

C(=C\c1nnc[nH]1)\c1ccccc1

[O][=C][Branch1][C][O-1][C][S][C][=N][N][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=N]

[C][=Branch1][=Branch2][=C][\C][=N][N][=C][NH1][Ring1][Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]

0.804685

10.19884

3.104163

0.541668

0.8171

0.359951

0.804685

10.19884

0.524855

CC(C)NC(=O)[C@@H](C)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1

O=C(Nc1ccccc1)N1CC[NH2+]CC1

[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S]

[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]

0.74782

7.607112

3.649874

0.38575

0.4712

0.317586

0.74782

7.607112

0.200889

CCOC(=O)C1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1

O=S(=O)(c1ccccc1)N1CCC1

[C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][P]

[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring2]

0.452356

9.22369

2.242488

0.787861

1.4318

0.435238

0.452356

9.22369

0.402961

O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1I

O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1

[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][I]

[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.671979

10.030034

1.868328

0.894763

4.606

0.82401

0.671979

10.030034

0.503754

COc1ccc2c(c1)CCCN2C(=O)Cc1noc2ccccc12

O=C(Cc1noc2ccccc12)N1CCCc2ccccc21

[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

[O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]

0.741796

13.474735

2.22372

0.793223

3.3583

0.671193

0.741796

13.474735

0.934342

O=C1[N-]C(=S)S/C1=C\c1ccco1

[O][=C][N-1][C][=Branch1][C][=S][S][/C][Ring1][=Branch1][=C][\C][=C][C][=C][O][Ring1][Branch1]

0.527511

8.731045

3.969901

0.294314

2.5525

0.5725

0.527511

8.731045

0.341381

Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1N(C)S(C)(=O)=O

O=C(Nc1c[nH]n(-c2ccccc2)c1=O)c1ccccc1

[C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][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][C][=C][Ring2][Ring1][#Branch1][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O]

[O][=C][Branch2][Ring1][Ring2][N][C][=C][NH1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.675486

7.140042

2.366247

0.752501

2.44094

0.558836

0.675486

7.140042

0.142505

COc1ccccc1-c1noc(-c2cnc(C)nc2)n1

c1ccc(-c2noc(-c3cncnc3)n2)cc1

[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][N][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=N][Ring1][N]

[C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P]

0.726237

8.760925

2.192749

0.802072

2.51062

0.567371

0.726237

8.760925

0.345116

COc1cccc([C@H]2CCCN2C(=O)c2csc(Cc3ccccc3)n2)c1

O=C(c1csc(Cc2ccccc2)n1)N1CCC[C@@H]1c1ccccc1

[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][=Branch2]

[O][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.645091

8.959019

2.549156

0.700241

4.7198

0.837948

0.645091

8.959019

0.369877

N#CCc1ccc(/N=C/c2ccc(OC3CSC3)cc2)cc1

C(=N/c1ccccc1)\c1ccc(OC2CSC2)cc1

[N][#C][C][C][=C][C][=C][Branch2][Ring1][Ring2][/N][=C][/C][=C][C][=C][Branch1][Branch2][O][C][C][S][C][Ring1][Ring2][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1]

[C][=Branch1][#Branch2][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][Branch1][Branch2][O][C][C][S][C][Ring1][Ring2][C][=C][Ring1][O]

0.784342

8.707687

2.545482

0.701291

3.99748

0.749479

0.784342

8.707687

0.338461

COCC(=O)Nc1ccc(OC)cc1NC(=O)C[NH+]1CCCC1

O=C(C[NH+]1CCCC1)Nc1ccccc1

[C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][Ring1][Branch1]

[O][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.654649

6.170169

3.30039

0.485603

-0.1027

0.247295

0.654649

6.170169

0.021271

O=C(NCc1ccccc1C[NH+]1CCCCCC1)c1cnn[nH]1

[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][N][=N][NH1][Ring1][Branch1]

0.760118

8.846592

3.823428

0.336163

0.6936

0.344825

0.760118

8.846592

0.355824

C[C@@H](c1cccs1)[N@H+](C)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1

c1ccc(Cc2noc(C[NH2+]Cc3cccs3)n2)cc1

[C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N@H1+1][Branch1][C][C][C][C][=N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring1][S]

[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=N][O][C][Branch1][O][C][NH2+1][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2]

0.709506

7.5102

3.944484

0.301576

3.5166

0.690582

0.709506

7.5102

0.188775

COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/n2c(C)nc3ccc(Br)cc3c2=O)o1

O=c1c2ccccc2ncn1/N=C/c1ccc(-c2ccccc2)o1

[C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=N][/N][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N][=O][O][Ring2][Ring1][Ring2]

[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][/N][=C][/C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O]

0.234322

7.192928

2.625774

0.67835

4.52642

0.814263

0.234322

7.192928

0.149116

CCn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C

O=c1[nH]c(=O)c2[nH]cnc2[nH]1

[C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C]

[O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][NH1][Ring1][#Branch2]

0.731123

8.578764

2.425064

0.735696

-0.969

0.141192

0.731123

8.578764

0.322345

O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCC1

O=C(/C=C/c1ccccc1)N1CCCC1

[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1]

[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]

0.46644

8.926687

1.983242

0.861931

2.2304

0.53305

0.46644

8.926687

0.365836

O=S1(=O)NC[C@H](O)c2cc(Cl)sc21

O=S1(=O)NCCc2ccsc21

[O][=S][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Ring1][N]

[O][=S][=Branch1][C][=O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][Ring1][#Branch2]

0.701482

9.186141

4.207725

0.226364

0.7268

0.348891

0.701482

9.186141

0.398268

CC(C)(C)NC(=O)NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1

c1csc(C[N@@H+]2CCc3ccccc3C2)c1

[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]

[C][=C][S][C][Branch1][S][C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][S]

0.772687

6.577924

4.150077

0.242835

2.5281

0.569512

0.772687

6.577924

0.072241

COc1cc2c(c(OC)c1OC)CCCC2=O

O=C1CCCc2ccccc21

[C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][C][C][Ring1][N][=O]

[O][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]

0.806905

9.018063

2.165651

0.809814

2.2314

0.533172

0.806905

9.018063

0.377258

CCC(=O)NC(=S)Nc1cc(Br)ccc1-c1ccc(C(=O)[O-])o1

c1ccc(-c2ccco2)cc1

[C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2]

[C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O]

0.770719

7.395346

2.815298

0.624201

2.2956

0.541035

0.770719

7.395346

0.174418

CN1CCc2cc([C@@H](CNC(=O)C3CC3)[NH+]3CCCCC3)ccc21

O=C(NC[C@H](c1ccc2c(c1)CCN2)[NH+]1CCCCC1)C1CC1

[C][N][C][C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1]

[O][=C][Branch2][Ring1][=N][N][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1]

0.855198

8.065305

3.980386

0.291318

1.315

0.420933

0.855198

8.065305

0.258163

Cn1ccnc1Sc1ccc(F)cc1NC(=O)CCOc1ccccc1

O=C(CCOc1ccccc1)Nc1ccccc1Sc1ncc[nH]1

[C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]

[O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][=C][NH1][Ring1][Branch1]

0.678815

7.963102

2.17215

0.807957

4.118

0.76424

0.678815

7.963102

0.245388

C[C@]1(c2ccc(Cl)c(Cl)c2)CC(=O)NC1=O

O=C1CC(c2ccccc2)C(=O)N1

[C][C@][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][Ring1][=C][=O]

[O][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N]

0.785372

10.808035

2.974077

0.578835

2.2976

0.54128

0.785372

10.808035

0.601004

Cn1ccnc1C[N@@H+]1CCC[C@@H](c2nnc(C[NH+]3CCC(O)CC3)n2C)C1

c1c[nH]c(C[N@@H+]2CCC[C@@H](c3nnc(C[NH+]4CCCCC4)[nH]3)C2)n1

[C][N][C][=C][N][=C][Ring1][Branch1][C][N@@H1+1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=N][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][Ring1][=N][C][C][Ring2][Ring1][Ring2]

[C][=C][NH1][C][Branch2][Ring1][S][C][N@@H1+1][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][NH1][Ring1][N][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2]

0.567853

6.256122

5.442883

0

-1.9493

0.021126

0.567853

6.256122

0.032015

CCOc1ccc2nc(SCc3cc(=O)n4nc(CC)sc4n3)[nH]c2c1

O=c1cc(CSc2nc3ccccc3[nH]2)nc2scnn12

[C][C][O][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][S][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][Ring1][C][C][S][C][Ring1][#Branch1][=N][Ring1][N][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]

[O][=C][C][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=C][S][C][=N][N][Ring2][Ring1][Ring2][Ring1][Branch1]

0.511174

8.545471

2.626996

0.678001

3.2807

0.661689

0.511174

8.545471

0.318184

CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2F)NC(=O)N1

O=C1NC=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)N1

[C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2]

[O][=C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1]

0.825966

6.105186

2.554492

0.698717

3.50542

0.689212

0.825966

6.105186

0.013148

COc1ccc2cc(C[N@@H+]3CCN(C)[C@H](CO)C3)ccc2c1

c1ccc2cc(C[NH+]3CCNCC3)ccc2c1

[C][O][C][=C][C][=C][C][=C][Branch1][P][C][N@@H1+1][C][C][N][Branch1][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2]

[C][=C][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][C][=C][C][Ring1][=N][=C][Ring1][P]

0.865438

9.400788

4.019414

0.280167

0.5396

0.325963

0.865438

9.400788

0.425099

Cc1c[nH]c(CN(C)C(=O)CCn2cnc3ccccc32)[nH+]1

O=C(CCn1cnc2ccccc21)NCc1[nH]cc[nH+]1

[C][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=NH1+1][Ring2][Ring1][Branch1]

[O][=C][Branch1][S][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][NH1][C][=C][NH1+1][=Ring1][Branch1]

0.776003

6.239594

3.320673

0.479808

1.53562

0.447954

0.776003

6.239594

0.029949

Cc1ccc2nc(COc3ccc(F)cc3)[nH]c(=O)c2c1

O=c1[nH]c(COc2ccccc2)nc2ccccc12

[C][C][=C][C][=C][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][C][Ring1][S][=C][Ring2][Ring1][Ring2]

[O][=C][NH1][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1]

0.804172

9.008991

1.973155

0.864813

2.94962

0.621139

0.804172

9.008991

0.376124

Cc1ccc(NC(=O)COc2cccc3ccccc23)c(C)c1

O=C(COc1cccc2ccccc12)Nc1ccccc1

[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1]

[O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.771811

9.491327

1.629238

0.963075

4.47414

0.80786

0.771811

9.491327

0.436416

O=C(CCc1ccccc1)N1C[C@H]2CCCCN(C(=O)c3ccnc(-c4cncnc4)c3)[C@H]2C1

[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2]

0.587111

7.613074

3.235052

0.504271

3.6245

0.703797

0.587111

7.613074

0.201634

Cc1cc(C)n(-c2cccc(C[N@H+](C)Cc3cc(=O)n4[nH]cnc4n3)c2)n1

O=c1cc(C[NH2+]Cc2cccc(-n3cccn3)c2)nc2nc[nH]n12

[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N@H1+1][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][N][NH1][C][=N][C][Ring1][Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch2]

[O][=C][C][=C][Branch2][Ring1][Branch1][C][NH2+1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][N][=C][N][=C][NH1][N][Ring2][Ring1][#Branch1][Ring1][Branch1]

0.537986

10.253707

4.001826

0.285193

0.43504

0.313157

0.537986

10.253707

0.531713

C[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2c(Cl)cccc2s1

O=C(Nc1nc2ccccc2s1)c1cccs1

[C][NH1+1][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2]

[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1]

0.499187

6.66832

3.382914

0.462025

2.7107

0.591876

0.499187

6.66832

0.08354

O=C(C1CC(O)C1)N1C[C@H]2[C@H](C1)c1ccccc1[C@@H]2[NH+]1CCOCC1

O=C(C1CCC1)N1C[C@H]2[C@H](C1)c1ccccc1[C@@H]2[NH+]1CCOCC1

[O][=C][Branch1][#Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1][N][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]

[O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]

0.792962

9.215668

4.644238

0.101646

-0.0307

0.256114

0.792962

9.215668

0.401958

Cc1cc(O)cc(C)c1NC(=O)c1ccccc1

O=C(Nc1ccccc1)c1ccccc1

[C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]

[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.792716

8.894472

1.663785

0.953204

3.26134

0.659318

0.792716

8.894472

0.361809

Cc1ccc(CNC(=O)c2ccccc2NC(=O)CS(=O)(=O)c2ccccc2)cc1

O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1

[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N]

[O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.610839

6.226877

1.894253

0.887356

3.33742

0.668636

0.610839

6.226877

0.02836

Cc1ccccc1C(=O)N1CC[NH+](Cc2nc3ccccc3[nH]2)CC1

O=C(c1ccccc1)N1CC[NH+](Cc2nc3ccccc3[nH]2)CC1

[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S]

[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S]

0.76042

8.772453

3.142072

0.530837

1.41222

0.43284

0.76042

8.772453

0.346557

COC(=O)[C@@H](c1ccccc1F)[N@@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1

c1ccc(C[N@@H+]2CCC[C@H](Cc3[nH]cc[nH+]3)C2)cc1

[C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N@@H1+1][C][C][C][C@H1][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][Ring1][=N]

[C][=C][C][=C][Branch2][Ring1][Ring2][C][N@@H1+1][C][C][C][C@H1][Branch1][=Branch2][C][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]

0.811004

8.016364

5.263277

0

0.73

0.349283

0.811004

8.016364

0.252046

N#Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1

O=C(/C=C/c1ccccc1)c1ccccc1

[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C]

[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.605505

8.650594

2.001757

0.856641

4.76118

0.843016

0.605505

8.650594

0.331324

CCCCS(=O)(=O)N(C)Cc1cnn(CC)c1

c1cn[nH]c1

[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1]

[C][C][=N][NH1][C][=Ring1][Branch1]

0.744737

7.993162

2.442866

0.73061

1.4647

0.439268

0.744737

7.993162

0.249145

C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1

c1ccc(-c2noc([C@@H]3CCC[NH2+]3)n2)cc1

[C][N@H1+1][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][O][Ring1][S]

[C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C@@H1][C][C][C][NH2+1][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S]

0.876858

9.773013

4.295766

0.20121

0.9556

0.376914

0.876858

9.773013

0.471627

CCN([C@H]1CCS(=O)(=O)C1)S(C)(=O)=O

O=S1(=O)CCCC1

[C][C][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O]

[O][=S][=Branch1][C][=O][C][C][C][C][Ring1][=Branch1]

0.664758

8.378367

3.068511

0.551854

-0.545

0.193123

0.664758

8.378367

0.297296

COc1ccc(CN(C(=O)C(C)C)[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1

O=C(CNCc1ccccc1)NCc1ccccc1

[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2]

[O][=C][Branch1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.724511

8.36743

2.503124

0.713393

4.0381

0.754454

0.724511

8.36743

0.295929

CC[NH2+]Cc1c(C)n(C)c2ccc(O)cc12

c1ccc2[nH]ccc2c1

[C][C][NH2+1][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][N][Ring1][#Branch1]

[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]

0.801881

10.232394

3.434177

0.447378

1.27562

0.41611

0.801881

10.232394

0.529049

O=[N+]([O-])c1cnn(-c2ccc(Cl)cn2)c1

c1ccc(-n2cccn2)nc1

[O][=N+1][Branch1][C][O-1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Ring1][N]

[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O]

0.576175

8.627746

2.353561

0.756126

1.8289

0.483875

0.576175

8.627746

0.328468

O=C(Nc1cnc2ccccc2c1)c1cnccn1

[O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1]

0.757209

8.817285

1.961369

0.86818

2.2771

0.53877

0.757209

8.817285

0.352161

Cc1cccc(N2CC[NH+](CC(=O)NCCn3cnc(C)c3C)CC2)c1

O=C(C[NH+]1CCN(c2ccccc2)CC1)NCCn1ccnc1

[C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]

[O][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][N][C][=C][N][=C][Ring1][Branch1]

0.784355

7.242184

3.437739

0.44636

0.32966

0.30025

0.784355

7.242184

0.155273

O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[N@@H+](Cc1ccccn1)C2

[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C]

0.861903

7.867098

4.890989

0.031146

1.0587

0.389542

0.861903

7.867098

0.233387

COc1ccc(C)cc1-n1ccc(C(=O)N2CC(n3ccnc3)C2)n1

O=C(c1ccn(-c2ccccc2)n1)N1CC(n2ccnc2)C1

[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][S]

[O][=C][Branch2][Ring1][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][N][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2]

0.73108

7.099457

2.580073

0.691408

2.08292

0.514987

0.73108

7.099457

0.137432

COc1cccc(-c2nn3c(CCc4ccccc4)nnc3s2)c1OC

c1ccc(CCc2nnc3sc(-c4ccccc4)nn23)cc1

[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][S][Ring1][S][=C][Ring2][Ring1][=Branch1][O][C]

[C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1]

0.521144

11.898014

2.264741

0.781503

3.6552

0.707557

0.521144

11.898014

0.737252

COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1

O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1

[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N]

[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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]

0.653398

7.295974

2.111481

0.825291

3.07152

0.636069

0.653398

7.295974

0.161997

CCN(C(=O)C[N@@H+]1CC[C@](C)(O)[C@H](Oc2cccc(F)c2)C1)c1cccc(C)c1

O=C(C[N@@H+]1CCC[C@H](Oc2ccccc2)C1)Nc1ccccc1

[C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][N@@H1+1][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]

[O][=C][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.778356

10.582588

4.292418

0.202166

1.97422

0.501673

0.778356

10.582588

0.572824

CCN(CC)S(=O)(=O)N1CCN(c2ncccn2)CC1

c1cnc(N2CCNCC2)nc1

[C][C][N][Branch1][Ring1][C][C][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][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N]

0.775852

8.454799

2.282377

0.776464

0.1852

0.282557

0.775852

8.454799

0.30685

C[C@H]1C[N@@H+](Cc2ncnn2C(C)(C)C)C[C@H](c2ccc(F)cc2)O1

c1ccc([C@H]2C[N@H+](Cc3ncn[nH]3)CCO2)cc1

[C][C@H1][C][N@@H1+1][Branch1][P][C][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch1]

[C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=N][NH1][Ring1][Branch1][C][C][O][Ring1][N][C][=C][Ring2][Ring1][C]

0.930116

9.529565

4.593731

0.116077

1.7171

0.470182

0.930116

9.529565

0.441196

O=C([O-])c1cccc(S(=O)(=O)N2CCCCC2)c1

O=S(=O)(c1ccccc1)N1CCCCC1

[O][=C][Branch1][C][O-1][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]

[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]

0.785622

10.079618

2.272219

0.779366

0.2247

0.287395

0.785622

10.079618

0.509952

COCC[NH+]1CCN(Cc2nnnn2-c2cc(C)ccc2F)CC1

c1ccc(-n2nnnc2CN2CC[NH2+]CC2)cc1

[C][O][C][C][NH1+1][C][C][N][Branch2][Ring1][Branch1][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring2]

[C][=C][C][=C][Branch1][P][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]

0.768114

6.844592

3.572088

0.407975

-0.54328

0.193333

0.768114

6.844592

0.105574

CC1(C)CC(=O)c2sc(NC(=O)c3cc(-c4ccccc4)on3)nc2C1

O=C(Nc1nc2c(s1)C(=O)CCC2)c1cc(-c2ccccc2)on1

[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][=N][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch2]

[O][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O]

0.74955

7.418529

2.482966

0.719152

4.2055

0.774957

0.74955

7.418529

0.177316

COc1ccc([C@H]2CN(C(=O)c3ccsc3)CC[N@H+]2C)cc1

O=C(c1ccsc1)N1CC[NH2+][C@@H](c2ccccc2)C1

[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][N@H1+1][Ring1][=N][C][C][=C][Ring2][Ring1][Ring2]

[O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][NH2+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]

0.930062

12.873903

3.922713

0.307796

1.4685

0.439733

0.930062

12.873903

0.859238

Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1

O=C(COc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1

[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][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]

[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N]

0.893723

6.420928

2.20047

0.799866

3.63702

0.705331

0.893723

6.420928

0.052616

O=C1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3c(F)cccc3Cl)C3CC3)c2)CCN1

O=C1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)C3CC3)c2)CCN1

[O][=C][C][N][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1][C][C][N][Ring2][Ring1][=C]

[O][=C][C][N][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1][C][C][N][Ring2][Ring1][N]

0.709375

8.597283

2.471163

0.722525

2.4044

0.554361

0.709375

8.597283

0.32466

COc1cccc(C#N)c1OCC(=O)N1CCCCCC1

O=C(COc1ccccc1)N1CCCCCC1

[C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1]

[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1]

0.852861

7.726749

2.039213

0.845939

2.34828

0.547488

0.852861

7.726749

0.215844

O=C(Nc1ccc2[nH]ccc2c1)c1cccc(-n2cccc2)c1

[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O]

0.584856

8.385871

2.101221

0.828223

4.2109

0.775619

0.584856

8.385871

0.298234

O=S(=O)(c1cccnc1)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1

[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][#C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C]

0.881508

9.563075

4.049875

0.271464

0.4858

0.319374

0.881508

9.563075

0.445384

CC[C@@H](NC(=O)[C@@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)cc1

O=C(CNc1ccccc1)NCc1ccccc1

[C][C][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]

[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.760181

6.390963

3.038748

0.560358

4.03386

0.753935

0.760181

6.390963

0.04887

COc1ccc(/C=C/C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1OC

O=C(/C=C/c1ccccc1)Oc1cc[nH]c(=O)c1

[C][O][C][=C][C][=C][Branch2][Ring1][O][/C][=C][/C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch1][O][C]

[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1]

0.362744

10.191172

2.513675

0.710379

2.22752

0.532697

0.362744

10.191172

0.523896

NC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]12

O=C1[C@@H]2[C@H](C[N@@H+]3C=Cc4ccccc4[C@@H]23)C(=O)N1c1ccc2c(c1)OCO2

[N][C][=Branch1][C][=O][C@H1][C@@H1][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][S][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@@H1+1][Ring2][Ring1][O][Ring1][#Branch2]

[O][=C][C@@H1][C@H1][Branch2][Ring1][C][C][N@@H1+1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]

0.686169

7.87376

4.603324

0.113336

-0.0011

0.259739

0.686169

7.87376

0.23422

C[C@@H]1[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1

C(#CC1C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C1)c1ccccc1

[C][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][Branch1][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring2][Branch1][C][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]

[C][#Branch2][Ring1][#C][#C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.627774

7.016132

4.44662

0.158109

4.0523

0.756193

0.627774

7.016132

0.127017

Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Cl)CC2)c1

O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1

[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S][=C][Ring2][Ring1][#Branch2]

[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][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]

0.834065

6.713065

1.932285

0.87649

3.99624

0.749327

0.834065

6.713065

0.089133

CC[C@H](C(=O)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)[N@H+](C)CC

C1C2CC3CC1CC(C2)C3

[C][C][C@H1][Branch2][Ring1][=N][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][N@H1+1][Branch1][C][C][C][C]

[C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1]

0.69171

9.286152

6.146764

0

0.4995

0.321052

0.69171

9.286152

0.410769

COC(=O)c1ccc(S(=O)(=O)N(C)C)nc1

c1ccncc1

[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][Ring1][N]

[C][=C][C][=N][C][=C][Ring1][=Branch1]

0.705665

9.235927

2.148199

0.8148

0.1185

0.274387

0.705665

9.235927

0.404491

CCOC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F

c1cn[nH]c1

[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F]

[C][C][=N][NH1][C][=Ring1][Branch1]

0.771382

8.579735

2.509082

0.711691

2.8336

0.606929

0.771382

8.579735

0.322467

Cc1ccc(NC(=O)c2nnn(-c3ccc(C)cc3)c2O)cc1

O=C(Nc1ccccc1)c1cn(-c2ccccc2)nn1

[C][C][=C][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][O][C][=C][Ring2][Ring1][=Branch1]

[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O]

0.779437

8.478684

2.029656

0.84867

2.84204

0.607963

0.779437

8.478684

0.309836

CCCC[N@H+](C)[C@@H](C)C(=O)Nc1ccc(C#N)cc1

c1ccccc1

[C][C][C][C][N@H1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]

[C][=C][C][=C][C][=C][Ring1][=Branch1]

0.807239

8.682933

3.808167

0.340524

1.20008

0.406858

0.807239

8.682933

0.335367

O=C(NCC[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1cnc[nH]1

[O][=C][Branch2][Ring1][=Branch1][N][C][C][C@@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][N][=C][NH1][Ring1][Branch1]

0.732688

6.172689

4.17987

0.234323

0.6346

0.337598

0.732688

6.172689

0.021586

Cc1ccc(C(=O)[O-])cc1-n1c(C)ccc1C

c1ccc(-n2cccc2)cc1

[C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C]

[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O]

0.785897

8.801236

2.62088

0.679749

1.76606

0.476178

0.785897

8.801236

0.350155

O=C(Nc1cccc(Cl)c1)c1cn(-c2ccccc2)nc1-c1cccnc1

O=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccnc1

[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]

[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]

0.55565

8.474807

1.981758

0.862355

4.84

0.85267

0.55565

8.474807

0.309351

Cn1cc2c(n1)[C@@H](C(=O)Nc1ccccc1F)CN(C(=O)c1ccncc1)C2

O=C(Nc1ccccc1)[C@H]1CN(C(=O)c2ccncc2)Cc2c[nH]nc21

[C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2]

[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][P]

0.7575

6.619727

3.081305

0.548198

2.3325

0.545555

0.7575

6.619727

0.077466

COC[C@@]1(O)CCN(C(=O)Nc2ccc(SC)cc2)CC1(C)C

O=C(Nc1ccccc1)N1CCCCC1

[C][O][C][C@@][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C][Branch1][C][C][C]

[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]

0.828509

6.972551

3.107157

0.540812

3.0498

0.633409

0.828509

6.972551

0.121569

CCN(C(=O)c1ccccc1)c1nc(-c2ccccc2)cs1

O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1

[C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O]

[O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.711864

9.010939

1.86165

0.896671

4.4768

0.808186

0.711864

9.010939

0.376367

CC(C)(C)c1csc(CNC(=O)c2ncoc2C2CC2)n1

O=C(NCc1nccs1)c1ncoc1C1CC1

[C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][P]

[O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1]

0.941286

7.400993

2.822191

0.622231

3.236

0.656214

0.941286

7.400993

0.175124

CSc1ccccc1NC(=O)[C@@H](C)n1nc(C)c([N+](=O)[O-])c1C

O=C(Cn1cccn1)Nc1ccccc1

[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C]

[O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.514403

7.414203

2.76167

0.639523

3.32974

0.667695

0.514403

7.414203

0.176775

COc1cc2c(cc1OC)/C(=C/[N+](=O)[O-])[NH2+]C(C)(C)C2

C=C1[NH2+]CCc2ccccc21

[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][/C][=Branch1][#Branch1][=C][/N+1][=Branch1][C][=O][O-1][NH2+1][C][Branch1][C][C][Branch1][C][C][C][Ring1][S]

[C][=C][NH2+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]

0.665351

9.183088

3.570031

0.408563

1.177

0.404031

0.665351

9.183088

0.397886

COc1cccc(CCC(=O)N2C[C@@H](C)[C@@](C)(O)C2)c1

O=C(CCc1ccccc1)N1CCCC1

[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2][=C][Ring2][Ring1][C]

[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]

0.913591

9.241211

3.009244

0.568787

1.8571

0.487329

0.913591

9.241211

0.405151

O=C(COc1cccc(Cl)c1)Nc1cccnc1

O=C(COc1ccccc1)Nc1cccnc1

[O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]

[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]

0.921759

8.260854

1.67025

0.951357

2.7525

0.596996

0.921759

8.260854

0.282607

N#CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1

O=C1S/C(=C/c2ccccc2)C(=O)N1Cc1ccccc1

[N][#C][C][O][C][=C][C][=C][Branch2][Ring1][#C][/C][=C][/S][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2]

[O][=C][S][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.415764

10.672056

2.291357

0.773898

3.73368

0.717169

0.415764

10.672056

0.584007

COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5Br)no4)ncn3n2)cc1

O=c1c2cc(-c3ccccc3)nn2cnn1Cc1nc(-c2ccccc2)no1

[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][O][Ring1][N][N][=C][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]

[O][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=N][N][Ring1][#C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O]

0.380892

8.197064

2.574128

0.693106

3.4274

0.679657

0.380892

8.197064

0.274633

Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c(-n2cnnc2)c1

O=C(COc1ccccc1-n1cnnc1)Nc1cc2c(s1)CCCC2

[C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][Ring1][=Branch2][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring2][Ring1][O]

[O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1]

0.71703

7.697971

2.625797

0.678344

3.4052

0.676938

0.71703

7.697971

0.212246

Cc1cc2nc(NC(N)=S)sc2cc1C

c1ccc2scnc2c1

[C][C][=C][C][N][=C][Branch1][#Branch1][N][C][Branch1][C][N][=S][S][C][=Ring1][=Branch2][C][=C][Ring1][=N][C]

[C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2]

0.74846

9.823823

2.304564

0.770124

2.56864

0.574477

0.74846

9.823823

0.477978

CN(C)C(=O)N1C[C@H]2C[N@H+](CCOc3ccccc3)C[C@@]2(C(=O)[O-])C1

c1ccc(OCC[N@@H+]2CC3CNC[C@H]3C2)cc1

[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N@H1+1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Ring1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][Ring2]

[C][=C][C][=C][Branch1][S][O][C][C][N@@H1+1][C][C][C][N][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][=C][Ring1][P]

0.689835

8.355854

4.72131

0.079626

-1.6864

0.053326

0.689835

8.355854

0.294482

O=C(Oc1ccccc1)C1[C@H]2CCC[C@@H]1C2c1ccccc1

[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.618004

10.283808

3.815532

0.338419

4.4219

0.801461

0.618004

10.283808

0.535476

CCCCN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O

O=C1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N1

[C][C][C][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]

[O][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][S]

0.828626

8.868917

2.667957

0.666298

2.4309

0.557607

0.828626

8.868917

0.358615

Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)no1

O=C(Nc1ccccc1)Nc1ccon1

[C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][O][Ring1][P]

[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][O][N][=Ring1][Branch1]

0.878365

7.950727

1.936291

0.875345

3.93382

0.741682

0.878365

7.950727

0.243841

COc1ccc(Cl)cc1NC(=O)c1nnn(-c2ccccc2OC)c1C

O=C(Nc1ccccc1)c1cn(-c2ccccc2)nn1

[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Ring1][=N][C]

[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O]

0.741189

6.703973

2.029031

0.848848

3.49862

0.68838

0.741189

6.703973

0.087997

Fc1cc(Br)cc(F)c1C1OCCO1

c1ccc(C2OCCO2)cc1

[F][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][O][C][C][O][Ring1][Branch1]

[C][=C][C][=C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][=C][Ring1][O]

0.776862

8.084625

2.697302

0.657914

2.7727

0.59947

0.776862

8.084625

0.260578

C[C@@H](C[NH3+])N(C)C(=O)c1ccccc1Br

c1ccccc1

[C][C@@H1][Branch1][Ring1][C][NH3+1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]

[C][=C][C][=C][C][=C][Ring1][=Branch1]

0.881264

7.429151

3.245614

0.501253

1.1515

0.400908

0.881264

7.429151

0.178644

O=C(Nc1cccc(-c2cnc[nH]2)c1)N1CCC[C@H](Cn2ccnc2)C1

[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N]

0.758179

9.523103

2.999148

0.571672

3.2173

0.653924

0.758179

9.523103

0.440388

COc1ccc([C@@H]2CC(=O)c3c(C)cc4oc(=O)c(C)c(C)c4c3O2)cc1OC

O=C1C[C@@H](c2ccccc2)Oc2c1ccc1oc(=O)ccc21

[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][=Branch2][=C][Ring1][=C][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][O][C]

[O][=C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][N][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][Ring1][O][=Ring1][#Branch1]

0.611497

8.932264

3.099345

0.543044

4.44196

0.803918

0.611497

8.932264

0.366533

CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4C)[C@@H]3C2=O)cc1

O=C(CN1N=N[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21)Nc1ccccc1

[C][C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@H1][N][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O]

[O][=C][Branch2][Ring1][=C][C][N][N][=N][C@@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][=N][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1]

0.79252

6.99235

3.113154

0.539099

2.48932

0.564762

0.79252

6.99235

0.124044

O=C(c1ccc(Cl)cc1)c1nccs1

O=C(c1ccccc1)c1nccs1

[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][S][Ring1][Branch1]

[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1]

0.732951

7.977216

1.997145

0.857959

3.0275

0.630677

0.732951

7.977216

0.247152