jarod0411/3CLPro_5120_6_14 · Datasets at Hugging Face

DockingScore float64 6 12.7	smiles stringlengths 14 109	scaffold_smiles stringlengths 6 93	selfies stringlengths 63 374	scaffold_selfies stringlengths 26 343	sa float64 1.31 7.14	norm_sa float64 0 1	sol float64 -3.09 5.57	norm_sol float64 0 0.94	qed float64 0.14 0.95	dock float64 6 12.7	norm_dock float64 0 0.84
9.076312	N#Cc1cccc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)c1	O=C(CSc1nc(-c2ccco2)n[nH]1)Nc1ccccc1	[N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1]	[O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.477972	0.720579	2.66718	0.586546	0.698263	9.076312	0.384539
12.702969	O=c1[nH]c(C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)nc2ccccc12	O=c1[nH]c(C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)nc2ccccc12	[O][=C][NH1][C][Branch2][Ring1][#Branch1][C][N@H1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1]	[O][=C][NH1][C][Branch2][Ring1][#Branch1][C][N@H1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1]	4.008148	0.283386	2.7152	0.592427	0.579327	12.702969	0.837871
6.982465	CSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)s1	O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1nncs1	[C][S][C][=N][N][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][O]	[O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][S][Ring1][Branch1]	2.357082	0.755119	3.71084	0.714372	0.437541	6.982465	0.122808
11.192548	C[NH+](C)CCN(Cc1ccsc1)C(=O)[C@H]([NH3+])Cc1ccccc1	O=C(CCc1ccccc1)NCc1ccsc1	[C][NH1+1][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][C][=C][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][S][C][=Ring1][Branch1]	4.045061	0.27284	0.0744	0.268986	0.705976	11.192548	0.649069
8.37973	O=C(COc1ccccc1F)Nc1ccc2c(=O)c3ccccc3oc2c1	O=C(COc1ccccc1)Nc1ccc2c(=O)c3ccccc3oc2c1	[O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=C][Ring1][#C]	[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=C][Ring1][#C]	1.959436	0.868733	4.1028	0.762379	0.554372	8.37973	0.297466
6.680094	Cc1cc(NC(=O)C(C)(C)C)ccc1NC(=O)c1ccco1	O=C(Nc1ccccc1)c1ccco1	[C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1]	1.954473	0.870151	3.82492	0.728344	0.904688	6.680094	0.085012
9.476934	O=C([O-])[C@@H]1C[N@@H+](Cc2cccc3cccnc23)C[C@H]1c1ccc2c(c1)OCO2	c1cnc2c(C[N@@H+]3CC[C@H](c4ccc5c(c4)OCO5)C3)cccc2c1	[O][=C][Branch1][C][O-1][C@@H1][C][N@@H1+1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C@H1][Ring1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]	[C][=C][N][=C][C][Branch2][Ring1][#Branch2][C][N@@H1+1][C][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][=C][=C][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2]	4.394675	0.17295	0.5119	0.32257	0.718255	9.476934	0.434617
9.151977	C[N@H+](Cc1ccccc1)[C@H]1CCCN(C(=O)Cc2cnc3ncnn3c2)C1	O=C(Cc1cnc2ncnn2c1)N1CCC[C@H]([NH2+]Cc2ccccc2)C1	[C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring2][Ring1][C]	[O][=C][Branch1][#C][C][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][C][C@H1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C]	4.098782	0.257491	0.3727	0.305521	0.709557	9.151977	0.393997
11.107574	c1coc(C[N@H+]2CCO[C@@H]3C[N@H+](C4CCOCC4)C[C@@H]3C2)c1	c1coc(C[N@H+]2CCO[C@@H]3C[N@H+](C4CCOCC4)C[C@@H]3C2)c1	[C][=C][O][C][Branch2][Ring1][#Branch2][C][N@H1+1][C][C][O][C@@H1][C][N@H1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C@@H1][Ring1][O][C][Ring1][S][=C][Ring2][Ring1][=Branch1]	[C][=C][O][C][Branch2][Ring1][#Branch2][C][N@H1+1][C][C][O][C@@H1][C][N@H1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C@@H1][Ring1][O][C][Ring1][S][=C][Ring2][Ring1][=Branch1]	5.88607	0	-1.243	0.107633	0.733658	11.107574	0.638447
10.040604	CCCCNC(=O)[C@@H]([NH3+])c1ccccc1	c1ccccc1	[C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1]	[C][=C][C][=C][C][=C][Ring1][=Branch1]	2.913339	0.596189	0.8859	0.368377	0.692025	10.040604	0.505076
11.792106	O=C(Nc1cccc(C[S@](=O)Cc2ccccc2)c1)c1cc[nH]n1	O=C(Nc1cccc(C[S@](=O)Cc2ccccc2)c1)c1cc[nH]n1	[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][S@][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][=C][NH1][N][=Ring1][Branch1]	[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][S@][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][=C][NH1][N][=Ring1][Branch1]	2.989786	0.574347	3.1109	0.640892	0.724453	11.792106	0.724013
10.957459	CCN1CC[NH+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@H]2c2ccc(Cl)cc2)CC1	O=C(C[NH+]1CCNCC1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1	[C][C][N][C][C][NH1+1][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C@H1][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=N]	[O][=C][Branch1][#Branch2][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.687111	0.375111	2.2467	0.535046	0.747608	10.957459	0.619682
8.493195	CCOc1ccccc1/C=C/C(=O)c1ccc(N2CCOCC2)cc1	O=C(/C=C/c1ccccc1)c1ccc(N2CCOCC2)cc1	[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]	[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]	1.986417	0.861024	3.818	0.727497	0.593296	8.493195	0.311649
6.7768	COCC(=O)N1CCOC[C@H]1c1csc(C)n1	c1nc([C@@H]2COCCN2)cs1	[C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1]	[C][=N][C][Branch1][=Branch2][C@@H1][C][O][C][C][N][Ring1][=Branch1][=C][S][Ring1][O]	3.183734	0.518933	0.99782	0.382085	0.809262	6.7768	0.0971
11.202641	CN(C(=O)CC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)OCCO3)C1)C1CC[NH+](C)CC1	O=C(CC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)OCCO3)C1)NC1CC[NH2+]CC1	[C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][C][C@H1][C][C][C][N@@H1+1][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][P][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1]	[O][=C][Branch2][Ring1][#C][C][C][C@H1][C][C][C][N@@H1+1][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][P][N][C][C][C][NH2+1][C][C][Ring1][=Branch1]	4.948572	0.014694	0.1684	0.280499	0.693816	11.202641	0.65033
9.732165	Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(N)=O)[N@@H+]2C=Cc4ccccc4[C@H]32)c1	O=C1[C@H]2[C@H]3c4ccccc4C=C[N@H+]3C[C@H]2C(=O)N1c1ccccc1	[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N@@H1+1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][C][Ring1][#Branch2][=C][Ring2][Ring1][N]	[O][=C][C@H1][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@H1+1][Ring1][#Branch2][C][C@H1][Ring1][=N][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1]	4.600134	0.114247	0.88704	0.368517	0.749582	9.732165	0.466521
10.938396	COc1cc(-c2c3oc4c(O)c(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)ccc1O	O=c1[nH][nH]c2nc3c(oc4ccccc43)c(-c3ccccc3)c12	[C][O][C][=C][C][Branch2][Ring2][#Branch1][C][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][Ring1][O][=N][C][=C][Ring1][#C][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][N][O]	[O][=C][NH1][NH1][C][=N][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1]	3.188174	0.517665	3.9973	0.749457	0.323584	10.938396	0.617299
7.591638	Cc1nc(N)sc1C(=O)N1CCN(c2nc3ccccc3o2)CC1	O=C(c1cncs1)N1CCN(c2nc3ccccc3o2)CC1	[C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C]	[O][=C][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C]	2.376075	0.749693	2.13732	0.521649	0.766764	7.591638	0.198955
8.174508	COc1ccc(CNC(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C)cc1	O=C(NCc1ccccc1)c1cnn(-c2nccc(-c3cccs3)n2)c1	[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][C][C][=N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][O][C][=Ring1][S][C][C][=C][Ring2][Ring1][O]	[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch2][Ring1][C][C][=N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][O][C][=Ring1][S]	2.293978	0.773149	3.63782	0.705429	0.529631	8.174508	0.271813
6.932213	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(CCC#N)CC1	O=C(C1CC1)N1CCNCC1	[C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][Ring1][#Branch2]	[O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][C][C][Ring1][=Branch1]	3.625084	0.392833	-0.93362	0.145525	0.662524	6.932213	0.116527
9.909176	Cc1c/c(=[NH+]/C[C@H]2CC[N@H+](C(C)(C)C)C2)cc[nH]1	c1cc(=[NH+]C[C@H]2CC[NH2+]C2)cc[nH]1	[C][C][=C][/C][=Branch2][Ring1][Ring2][=NH1+1][/C][C@H1][C][C][N@H1+1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][NH1][Ring1][P]	[C][=C][C][=Branch1][#Branch2][=NH1+1][C][C@H1][C][C][NH2+1][C][Ring1][Branch1][C][=C][NH1][Ring1][=N]	5.795549	0	-0.99228	0.138341	0.601616	9.909176	0.488647
9.260239	Cc1ccc(C(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)cc1	O=C(NC1CC1)c1cn(CC[C@H]2CCCCN2C(=O)c2ccccc2)nn1	[C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][=N][Ring1][O][C][=C][Ring2][Ring1][O]	[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][N][Branch2][Ring1][#Branch1][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][Branch1]	2.739221	0.645937	2.56372	0.573874	0.833931	9.260239	0.40753
10.63764	CN1CC(=O)N2CCN(C(=O)C[N@H+]3CCc4ccccc4C3)C[C@H]2C1=O	O=C1NCC(=O)N2CCN(C(=O)C[N@H+]3CCc4ccccc4C3)C[C@@H]12	[C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][=O]	[O][=C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1]	4.238638	0.217532	-1.861	0.031941	0.675194	10.63764	0.579705
7.558017	CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)N(C)c4ccccc4)nc(N)c23)CO1	O=C(CSc1ncc2c3c(sc2n1)COCC3)Nc1ccccc1	[C][C][C@@][Branch1][C][C][C][C][=C][Branch2][Ring2][=Branch1][S][C][=N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][O][Ring2][Ring1][O]	[O][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][=Branch2][C][O][C][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.264339	0.495903	4.27	0.782857	0.482754	7.558017	0.194752
11.583192	CN1CCc2cc([C@@H](CNC(=O)C3CCCCC3)[NH+]3CCCC3)ccc21	O=C(NC[C@H](c1ccc2c(c1)CCN2)[NH+]1CCCC1)C1CCCCC1	[C][N][C][C][C][=C][C][Branch2][Ring1][=Branch2][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2]	[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][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1]	3.88669	0.318089	2.0952	0.516491	0.847681	11.583192	0.697899
10.814581	Cc1cccc(CSC2=[NH+][C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)c1	O=S1(=O)C[C@@H]2[C@@H](C1)[NH+]=C(SCc1ccccc1)N2c1ccccc1	[C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][S][C][=NH1+1][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][=C][Ring2][Ring1][=N]	[O][=S][=Branch1][C][=O][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][NH1+1][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]	4.062276	0.267921	3.02282	0.630104	0.741162	10.814581	0.601823
7.353226	COC(=O)COc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC	O=C1/C(=C/c2ccccc2)NC(=S)N1C1CCCCC1	[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][/C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=S][N][Ring1][=N][C][C][=C][Ring2][Ring1][Branch1][O][C]	[O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1]	2.600234	0.685647	2.9795	0.624798	0.399635	7.353226	0.169153
6.512906	CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)nn12	O=C(NC(=S)NCc1ccc(-c2nn3cnnc3s2)cc1)c1ccccc1	[C][C][C][=N][N][=C][S][C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch1][=N][N][Ring2][Ring1][=C][Ring2][Ring1][O]	[O][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=S][N][C][C][=C][C][=C][Branch1][=N][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.560571	0.69698	3.1279	0.642974	0.251515	6.512906	0.064113
8.195009	CCN(CC(=O)Nc1cccc(OC)c1)c1ncccc1F	O=C(CNc1ccccn1)Nc1ccccc1	[C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F]	[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.103863	0.827468	2.6943	0.589868	0.891224	8.195009	0.274376
9.436007	O=C1N(Cc2cccc(F)c2F)CCC[C@]1(O)C[NH2+]C1CCC1	O=C1C(C[NH2+]C2CCC2)CCCN1Cc1ccccc1	[O][=C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][C][C@][Ring1][#C][Branch1][C][O][C][NH2+1][C][C][C][C][Ring1][Ring2]	[O][=C][C][Branch1][=Branch2][C][NH2+1][C][C][C][C][Ring1][Ring2][C][C][C][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.767825	0.35205	0.9342	0.374293	0.846278	9.436007	0.429501
10.713954	COC[C@H]1CC[N@@H+](Cc2cnc(NCc3ccccc3)nc2)C1	c1ccc(CNc2ncc(C[NH+]3CCCC3)cn2)cc1	[C][O][C][C@H1][C][C][N@@H1+1][Branch2][Ring1][=Branch1][C][C][=C][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][C][Ring2][Ring1][Ring2]	[C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=N][Ring1][N][C][=C][Ring2][Ring1][Ring2]	4.020696	0.279801	1.1399	0.399487	0.804793	10.713954	0.589244
9.246	Cc1nc(NC[C@H]2CC[C@H](C(N)=O)O2)c2c(C)csc2n1	c1nc(NC[C@H]2CCCO2)c2ccsc2n1	[C][C][=N][C][Branch1][P][N][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2][=C][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2]	[C][=N][C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][=C][C][=C][S][C][Ring1][Branch1][=N][Ring1][S]	3.588826	0.403192	1.75294	0.474571	0.897898	9.246	0.40575
6.031081	COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1	[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][O]	[O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]	1.925403	0.878456	3.5208	0.691096	0.775858	6.031081	0.003885
10.208554	C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H]4CONC4=O)[C@H]3C[C@@H]12	C=C1CCCC2C[C@H]3OC(=O)[C@H](C[NH2+][C@H]4CONC4=O)[C@H]3C[C@@H]12	[C][=C][C][C][C][C@@][Branch1][C][C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][NH2+1][C@H1][C][O][N][C][Ring1][Branch1][=O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]	[C][=C][C][C][C][C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][NH2+1][C@H1][C][O][N][C][Ring1][Branch1][=O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][C]	5.451464	0	0.294	0.295882	0.573898	10.208554	0.526069
8.189016	CN(C)S(=O)(=O)c1ccc(N2CC[NH2+]CC2)c(Cl)c1	c1ccc(N2CC[NH2+]CC2)cc1	[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N]	[C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N]	3.281247	0.491072	-0.0263	0.256652	0.853347	8.189016	0.273627
10.301453	O=C(Nc1ccccc1C(=O)n1cnc2ccccc21)c1ccc[nH]c1=O	O=C(Nc1ccccc1C(=O)n1cnc2ccccc21)c1ccc[nH]c1=O	[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O]	[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O]	2.273982	0.778862	2.6654	0.586328	0.588311	10.301453	0.537682
8.2191	CC[C@@H](Sc1nnc(-c2ccncc2)n1CC)c1ccc(F)cc1F	c1ccc(CSc2nnc(-c3ccncc3)[nH]2)cc1	[C][C][C@@H1][Branch2][Ring1][Branch1][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F]	[C][=C][C][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][=C][Ring2][Ring1][Ring1]	2.932322	0.590765	4.8816	0.857765	0.587668	8.2191	0.277387
6.397762	CCOC(=O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)ccc1Cl	O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1	[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][=O][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C@@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O][=C][C][=C][Ring2][Ring1][=C][Cl]	[O][=C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C@@H1][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1]	4.0413	0.273914	4.6565	0.830195	0.385161	6.397762	0.04972
10.204542	O=C(N/N=C\c1cccc(O)c1)c1cc(-c2cccc(OCc3ccc(Cl)cc3)c2)n[nH]1	O=C(N/N=C\c1ccccc1)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1	[O][=C][Branch1][#C][N][/N][=C][\C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C][=N][NH1][Ring2][Ring1][Ring2]	[O][=C][Branch1][N][N][/N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][=N][NH1][Ring2][Ring1][Ring1]	2.320228	0.765649	4.7786	0.84515	0.280781	10.204542	0.525568
8.40684	CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@H](C)[NH2+][C@H]1C	c1ccc(C2CC[NH2+]CC2)cc1	[C][C][O][C][=Branch1][C][=O][C@@H1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][C][NH2+1][C@H1][Ring2][Ring1][Ring1][C]	[C][=C][C][=C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N]	4.191534	0.23099	1.6219	0.458522	0.817911	8.40684	0.300855
6.319903	C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)CC1	O=C(Nc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1)c1cc2ccccc2oc1=O	[C][NH1+1][C][C][N][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N]	[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O]	2.953946	0.584587	0.5643	0.328988	0.591819	6.319903	0.039988
11.307674	O=C1c2cccn2[C@@H]2C[N@H+](Cc3cccc(F)c3)C[C@H]2N1Cc1cccs1	O=C1c2cccn2[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2N1Cc1cccs1	[O][=C][C][=C][C][=C][N][Ring1][Branch1][C@@H1][C][N@H1+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Ring1][=N][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][S][Ring1][Branch1]	[O][=C][C][=C][C][=C][N][Ring1][Branch1][C@@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][S][Ring1][Branch1]	4.493458	0.144726	2.3531	0.548078	0.737649	11.307674	0.663459
10.87048	COc1cccc([C@@H](CNC(=O)Cc2ccc(Cl)cc2)[NH+]2CCCC2)c1	O=C(Cc1ccccc1)NC[C@H](c1ccccc1)[NH+]1CCCC1	[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch2]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1]	3.557693	0.412088	2.4273	0.557166	0.782395	10.87048	0.60881
6.066073	Cc1nn(CC(C)C)c(C)c1CCC(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C	O=C(CCc1cn[nH]c1)OCC(=O)c1ccn(-c2nccs2)c1	[C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][O][C]	[O][=C][Branch1][#Branch2][C][C][C][C][=N][NH1][C][=Ring1][Branch1][O][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][#Branch2]	2.68979	0.66006	4.37868	0.796168	0.362954	6.066073	0.008259
6.499053	CC1(C)[C@@]2(Br)CC[C@]1(C)/C(=N/O)C2	N=C1CC2CCC1C2	[C][C][Branch1][C][C][C@@][Branch1][C][Br][C][C][C@][Ring1][#Branch1][Branch1][C][C][/C][=Branch1][Ring1][=N][/O][C][Ring1][#Branch2]	[N][=C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1]	5.171555	0	3.1803	0.649392	0.397131	6.499053	0.062382
6.980972	COc1cc(OC)cc(C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)c1	O=C(c1ccccc1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1	[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C]	[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][Ring2]	2.580251	0.691357	2.0413	0.509889	0.715402	6.980972	0.122622
9.179126	COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cc(Cl)ccc2C)cc1	O=C(Nc1ccccc1)[C@H]1Sc2nncn2N[C@@H]1c1ccccc1	[C][O][C][=C][C][=C][Branch2][Ring2][C][C@H1][N][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][O]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][S][C][=N][N][=C][N][Ring1][Branch1][N][C@@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.227388	0.506461	3.95474	0.744244	0.653058	9.179126	0.397391
6.009547	O=C1c2ccccc2-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc21	O=C1c2ccccc2-c2nc3ccccc3nc21	[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N][=C][Ring1][S][Ring2][Ring1][#Branch1]	[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][P]	2.509033	0.711705	2.6576	0.585373	0.409378	6.009547	0.001193
7.726981	COc1ccc(-c2[nH]/c(=N/c3cccc(C)c3)sc2CC(=O)[O-])c(OC)c1	c1ccc(/N=c2/[nH]c(-c3ccccc3)cs2)cc1	[C][O][C][=C][C][=C][Branch2][Ring1][N][C][NH1][/C][=Branch1][=N][=N][/C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][C][=Ring1][=N][C][C][=Branch1][C][=O][O-1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2]	[C][=C][C][=C][Branch2][Ring1][Ring1][/N][=C][/NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring2][Ring1][C]	3.116369	0.53818	2.59362	0.577536	0.708794	7.726981	0.215873
7.263009	Nc1ccc(F)cc1C(=O)c1ccccc1Cl	O=C(c1ccccc1)c1ccccc1	[N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]	[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	1.762428	0.925021	3.2923	0.66311	0.655571	7.263009	0.157876
7.492498	CCCCNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	O=S(=O)(c1ccccc1)N1CCCCC1	[C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][P]	[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]	1.982582	0.862119	3.3104	0.665327	0.754504	7.492498	0.186562
6.938008	CNC(=O)C[C@@H]1OC(C)(C)C[C@]12CCCN2C(=O)c1coc(C)n1	O=C(c1cocn1)N1CCC[C@]12CCOC2	[C][N][C][=Branch1][C][=O][C][C@@H1][O][C][Branch1][C][C][Branch1][C][C][C][C@][Ring1][#Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1]	[O][=C][Branch1][Branch2][C][=C][O][C][=N][Ring1][Branch1][N][C][C][C][C@][Ring1][Branch1][C][C][O][C][Ring1][Branch1]	4.617219	0.109366	1.66142	0.463362	0.907958	6.938008	0.117251
10.757298	Cc1cc(N2CCc3ccccc3C2)ncc1CCO	c1ccc(N2CCc3ccccc3C2)nc1	[C][C][=C][C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][C][=C][Ring1][S][C][C][O]	[C][=C][C][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][Ring1][S]	2.258943	0.783159	2.48752	0.564541	0.928823	10.757298	0.594662
8.234822	Cc1cccc(/C(Br)=C2\OC(=O)c3ccccc32)c1	O=C1O/C(=C\c2ccccc2)c2ccccc21	[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][/C][Branch1][C][Br][=C][\O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][C]	[O][=C][O][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]	2.430793	0.734059	4.38612	0.797079	0.729811	8.234822	0.279353
6.903069	COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1OC	O=C(CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2)Nc1ccccc1	[C][O][C][=C][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][N][O][C]	[O][=C][Branch2][Ring1][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.367574	0.752122	2.217	0.531409	0.677927	6.903069	0.112884
7.123628	C=CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(-c4ccccc4)cn23)n(C)c1=O	O=c1[nH]c(=O)c2c(nc3n(-c4ccccc4)c(-c4ccccc4)cn23)[nH]1	[C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][Ring2][N][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][Branch1][Ring2][Ring1][C][N][Branch1][C][C][C][Ring2][Ring1][O][=O]	[O][=C][NH1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][S][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][Ring2][Ring1][P][NH1][Ring2][Ring1][=Branch2]	2.554268	0.698781	3.30002	0.664055	0.426376	7.123628	0.140454
9.529635	CCCN(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	O=C(CNS(=O)(=O)c1ccccc1)NCCc1ccccc1	[C][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]	[O][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	1.96283	0.867763	2.89372	0.614292	0.713582	9.529635	0.441204
6.140109	CC(C)N1C(=O)[C@H](CCC(=O)[O-])NC1=S	O=C1CNC(=S)N1	[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][Ring1][O][=S]	[O][=C][C][N][C][=Branch1][C][=S][N][Ring1][=Branch1]	3.871779	0.322349	-0.9898	0.138644	0.626652	6.140109	0.017514
6.210542	Cn1ncc(NC(=O)Cn2cc(-c3ncccc3C(=O)N3CCCC3)cn2)n1	O=C(Cn1cc(-c2ncccc2C(=O)N2CCCC2)cn1)Nc1cn[nH]n1	[C][N][N][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][C][=N][Ring2][Ring1][O]	[O][=C][Branch2][Ring1][S][C][N][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][C][N][C][C][=N][NH1][N][=Ring1][Branch1]	2.704664	0.65581	0.9483	0.37602	0.705442	6.210542	0.026318
9.342978	CC(C)(C(=O)Nc1cccc(C[N@H+]2CCC[C@H]2C(N)=O)c1)c1ccccc1	O=C(Cc1ccccc1)Nc1cccc(C[NH+]2CCCC2)c1	[C][C][Branch1][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][N@H1+1][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring1][N]	3.96148	0.29672	1.6355	0.460187	0.726813	9.342978	0.417872
6.34134	Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)s1	c1csc(-c2noc(C3CCNCC3)n2)c1	[C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][Ring1][#C][S][Ring2][Ring1][Ring2]	[C][=C][S][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][S]	2.486767	0.718066	2.24552	0.534902	0.863936	6.34134	0.042667
7.56053	COc1ccc(C(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1	O=C(CC(=O)c1ccccc1)c1ccccc1	[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2]	[O][=C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	1.798164	0.91481	3.0591	0.634548	0.353912	7.56053	0.195066
7.246192	Cc1ccc(-c2noc([C@H]3CCN(S(=O)(=O)c4cnn(C)c4C)C3)n2)cc1	O=S(=O)(c1cn[nH]c1)N1CC[C@H](c2nc(-c3ccccc3)no2)C1	[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][O][C][Branch2][Ring1][=N][C@H1][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2]	[O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][S]	2.891866	0.602324	2.26514	0.537305	0.681565	7.246192	0.155774
6.20434	COc1ccc(CNC(=O)c2nnn(Cc3nc(-c4ccc(C)cc4)oc3C)c2C)c(OC)c1	O=C(NCc1ccccc1)c1cn(Cc2coc(-c3ccccc3)n2)nn1	[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][#Branch1][C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=Ring1][N][C][C][=Ring2][Ring1][Ring1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S]	[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch2][Ring1][Ring1][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][=N][Ring1][P]	2.451886	0.728033	3.85386	0.731889	0.42489	6.20434	0.025543
6.112473	CC(C)c1nc2sc3c(ncn4ncnc34)c2c2c1COC(C)(C)C2	c1nc2c3sc4ncc5c(c4c3ncn2n1)CCOC5	[C][C][Branch1][C][C][C][=N][C][S][C][=C][Branch1][N][N][=C][N][N][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=Ring1][N][C][=C][Ring1][S][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2]	[C][N][=C][C][S][C][=N][C][=C][C][=Branch1][#C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][=C][N][Ring1][=N][N][=Ring1][S][C][C][O][C][Ring1][N]	3.207811	0.512054	3.8619	0.732874	0.519747	6.112473	0.014059
6.80086	O=C([O-])c1c([N+](=O)[O-])ncn1Cc1ccccc1	c1ccc(Cn2ccnc2)cc1	[O][=C][Branch1][C][O-1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][=C][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	[C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N]	2.664497	0.667287	0.2031	0.284749	0.566231	6.80086	0.100108
10.448092	O=C(N[C@H](CCn1cncn1)c1ccccc1)c1nc(O)nc2ccccc12	O=C(N[C@H](CCn1cncn1)c1ccccc1)c1ncnc2ccccc12	[O][=C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]	[O][=C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]	3.004814	0.570053	2.4883	0.564637	0.537066	10.448092	0.556012
11.073269	Cc1cn[nH]c1[C@H]1COCC[N@H+]1Cc1[nH]cnc1C	c1cc([C@H]2COCC[N@H+]2Cc2cnc[nH]2)[nH]n1	[C][C][C][=N][NH1][C][=Ring1][Branch1][C@H1][C][O][C][C][N@H1+1][Ring1][=Branch1][C][C][NH1][C][=N][C][=Ring1][Branch1][C]	[C][C][=C][Branch1][P][C@H1][C][O][C][C][N@H1+1][Ring1][=Branch1][C][C][=C][N][=C][NH1][Ring1][Branch1][NH1][N][=Ring1][P]	5.141178	0	-0.09396	0.248366	0.723547	11.073269	0.634159
6.874972	O=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH+](Cc2ccncc2)CC1	O=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH+](Cc2ccncc2)CC1	[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N]	[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N]	2.978317	0.577624	2.8065	0.60361	0.705549	6.874972	0.109372
10.706471	O=C([O-])[C@@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccccc2)C1	O=C(Nc1ccccc1)[C@@H]1CCC[N@@H+](Cc2ccccc2)C1	[O][=C][Branch1][C][O-1][C@@H1][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N]	4.126083	0.249691	0.2353	0.288693	0.805851	10.706471	0.588309
9.053024	COc1cc(C[NH2+]C2CCC2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1	c1cc(OCCC[NH+]2CCCCCCC2)ccc1C[NH2+]C1CCC1	[C][O][C][=C][C][Branch1][=Branch2][C][NH2+1][C][C][C][C][Ring1][Ring2][=C][C][=C][Ring1][N][O][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2]	[C][=C][C][Branch1][#C][O][C][C][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][C][NH2+1][C][C][C][C][Ring1][Ring2]	4.461154	0.153956	0.8998	0.37008	0.598407	9.053024	0.381628
8.732342	O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)N1C[C@H]2CC[C@@H]1C2	O=C(Nc1ccccc1)N1C[C@H]2CC[C@@H]1C2	[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1]	3.792472	0.345008	3.3735	0.673055	0.662418	8.732342	0.341543
8.600748	CCOc1ccc(C(=O)N[C@@H](C)C(C)C)cc1Cl	c1ccccc1	[C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C][Cl]	[C][=C][C][=C][C][=C][Ring1][=Branch1]	2.225136	0.792818	3.513	0.690141	0.88828	8.600748	0.325093
6.972084	COC(=O)c1ccc(S(=O)(=O)N(C)Cc2cscn2)o1	O=S(=O)(NCc1cscn1)c1ccco1	[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=N][Ring1][Branch1][O][Ring1][S]	[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1]	2.655853	0.669756	1.3434	0.424411	0.773369	6.972084	0.12151
7.142968	Cc1sc(NC(=O)c2ccco2)nc1-c1ccc2c(c1)N(C)C(=O)CO2	O=C1COc2ccc(-c3csc(NC(=O)c4ccco4)n3)cc2N1	[C][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][Ring1][=Branch2]	[O][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1]	2.484579	0.718692	3.31902	0.666382	0.765512	7.142968	0.142871
8.874021	COc1ccc(OCc2nc(C(=O)N3CCC[C@H](C(C)(C)O)C3)co2)cc1	O=C(c1coc(COc2ccccc2)n1)N1CCCCC1	[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch2][=C][O][Ring1][P][C][=C][Ring2][Ring1][=Branch2]	[O][=C][Branch2][Ring1][Ring2][C][=C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1]	2.851676	0.613807	2.8853	0.613261	0.836841	8.874021	0.359253
6.365973	CC(C)(C)c1ccc(-c2nc3cc(C(=O)[O-])ccc3o2)cc1	c1ccc(-c2nc3ccccc3o2)cc1	[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][Ring1][N][C][=C][Ring2][Ring1][C]	[C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C]	2.424101	0.735971	3.1558	0.646391	0.727868	6.365973	0.045747
10.669339	CNC(=O)[C@@H](C)[N@H+]1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1	c1ccc2c(-c3ccc4c(c3)C[NH2+]CCO4)csc2c1	[C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N@H1+1][C][C][O][C][=C][Branch1][C][O][C][=C][Branch1][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][S][C][Ring2][Ring1][Branch1]	[C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][C][O][Ring1][Branch2][=C][S][C][Ring1][S][=C][Ring2][Ring1][Ring2]	4.222518	0.222138	2.1857	0.527575	0.649714	10.669339	0.583667
8.331827	O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Br)c(Cl)c1	O=C(Nc1ccccc1)Nc1ccccc1	[O][=C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	1.900262	0.885639	4.6547	0.829975	0.608768	8.331827	0.291478
9.263009	COC(=O)Nc1c(-c2ccccc2)nc2c(C)cccn12	c1ccc(-c2cn3ccccc3n2)cc1	[C][O][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][S][Ring1][#Branch1]	[C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C]	2.11782	0.82348	3.48802	0.687081	0.781949	9.263009	0.407876
9.798046	NC(=O)CSC1=[NH+]c2ccccc2C2=[NH+][C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12	O=C(CC[C@@H]1[NH+]=C2c3ccccc3[NH+]=CN2C1=O)N1CCN(c2ccccc2)CC1	[N][C][=Branch1][C][=O][C][S][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][C@@H1][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=C][Ring2][Ring1][=Branch1]	[O][=C][Branch2][Ring1][#Branch1][C][C][C@@H1][NH1+1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][N][Ring1][#Branch2][C][Ring1][=N][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]	4.135263	0.247068	-1.8462	0.033754	0.43832	9.798046	0.474756
10.57821	O=C(COc1ccccc1)Nc1ccccc1C(=O)NCCCn1ccnc1	O=C(COc1ccccc1)Nc1ccccc1C(=O)NCCCn1ccnc1	[O][=C][Branch1][O][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][N][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][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1]	1.967687	0.866375	2.7207	0.593101	0.560838	10.57821	0.572276
6.750023	C[C@@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1	O=C(NCc1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1	[C][C@@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C]	2.172293	0.807916	4.3381	0.791198	0.483602	6.750023	0.093753
9.58181	C[C@@H]1CN2C(=[NH+][C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)S1	c1ccc([C@H]2[NH+]=C3SCCN3[C@@H]2c2cccn2-c2ccncc2)nc1	[C][C@@H1][C][N][C][=Branch2][Ring1][#C][=NH1+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch2]	[C][=C][C][=C][Branch2][Ring1][N][C@H1][NH1+1][=C][S][C][C][N][Ring1][Branch1][C@@H1][Ring1][Branch2][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch2]	4.567704	0.123513	1.9372	0.497139	0.773577	9.58181	0.447726
7.503506	Cc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1	O=C(Nc1ccccc1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1	[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]	3.005939	0.569732	4.82632	0.850994	0.736966	7.503506	0.187938
7.724562	CCOC(=O)c1cc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)ccc1Cl	O=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1ccccc1	[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][#Branch2][Cl]	[O][=C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][=C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.318374	0.766179	2.7416	0.595661	0.502155	7.724562	0.21557
10.498257	COc1ccc(N/C=C/C(=O)c2cccc3ccccc23)c(OC)c1	O=C(/C=C/Nc1ccccc1)c1cccc2ccccc12	[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1]	[O][=C][Branch1][N][/C][=C][/N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]	2.085038	0.832846	4.6655	0.831297	0.526096	10.498257	0.562282
10.426251	COC(=O)c1sc(NC(=O)c2ccccc2Cl)c(C(=O)OC(C)C)c1C	O=C(Nc1cccs1)c1ccccc1	[C][O][C][=Branch1][C][=O][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=Ring2][Ring1][Branch1][C]	[O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.112249	0.825072	4.31402	0.788249	0.762424	10.426251	0.553281
10.839013	O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1	O=C(c1cc2n(n1)CC[C@@H](c1ccccc1)N2)N1CC[NH+](Cc2ccccc2)CC1	[O][=C][Branch2][Ring2][Branch2][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]	[O][=C][Branch2][Ring1][#Branch2][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]	4.444036	0.158847	3.2234	0.654671	0.554981	10.839013	0.604877
6.439214	COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccco2)n2nnnc2N1	O=C(C1=CNc2nnnn2[C@H]1c1ccco1)c1ccccc1	[C][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][N][=N][N][=C][Ring1][Branch1][N][Ring2][Ring1][Branch2]	[O][=C][Branch2][Ring1][Branch1][C][=C][N][C][=N][N][=N][N][Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.391444	0.459588	1.5996	0.45579	0.518534	6.439214	0.054902
10.713948	O=C(C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)NCCCC[NH+]1CCCCCC1	O=C(C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)NCCCC[NH+]1CCCCCC1	[O][=C][Branch2][Ring1][#Branch2][C][C@H1][C][=Branch1][C][=O][N][C][C][N@H1+1][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][C][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1]	[O][=C][Branch2][Ring1][#Branch2][C][C@H1][C][=Branch1][C][=O][N][C][C][N@H1+1][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][C][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1]	5.036599	0	-0.7175	0.171995	0.413224	10.713948	0.589244
7.477707	CCOc1ccc(N2C(=O)/C(=C\c3cccn3-c3ccc(O)cc3)C(=O)[NH+]=C2S)cc1	O=C1[NH+]=CN(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccccc1	[C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1+1][=C][Ring2][Ring1][Branch1][S][C][=C][Ring2][Ring1][N]	[O][=C][NH1+1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=N][=C][\C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.132029	0.533706	1.9048	0.493171	0.325372	7.477707	0.184713
9.208563	O=C(CCc1ccncc1)N1CC[NH+](Cc2ccc(Cl)cn2)CC1	O=C(CCc1ccncc1)N1CC[NH+](Cc2ccccn2)CC1	[O][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=C]	[O][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N]	3.366777	0.466635	0.9899	0.381115	0.878929	9.208563	0.40107
9.954836	CCOc1ccc(CC(=O)NCC2CCN(c3cc[nH+]c(C)c3)CC2)cc1	O=C(Cc1ccccc1)NCC1CCN(c2cc[nH+]cc2)CC1	[C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][=C][C][=NH1+1][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][N]	2.859841	0.611474	2.78312	0.600746	0.817583	9.954836	0.494355
11.144865	O=C(Cc1ccc(O)c(Cl)c1)N1CCC[C@@]2(CCc3c[nH]nc32)C1	O=C(Cc1ccccc1)N1CCC[C@@]2(CCc3c[nH]nc32)C1	[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][C@@][Branch1][N][C][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][Branch2][C][Ring1][=N]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][N][C][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][Branch2][C][Ring1][=N]	3.899046	0.314558	2.8178	0.604994	0.878951	11.144865	0.643108
6.576439	COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N(C)c2ccc(F)cc2)CC1	O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1	[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P]	[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]	2.28543	0.775591	4.0214	0.752409	0.669482	6.576439	0.072055
10.631716	COc1ccc(OC)c([C@H]2CCN(c3ncnc4c3CC[NH2+]CC4)C2)c1	c1ccc([C@H]2CCN(c3ncnc4c3CC[NH2+]CC4)C2)cc1	[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C@H1][C][C][N][Branch1][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][#Branch1][C][Ring1][S][=C][Ring2][Ring1][Branch2]	[C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][C][C][N][Branch1][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][#Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1]	3.712459	0.367869	1.1497	0.400687	0.891367	10.631716	0.578965
6.959452	O=C(c1cccc(Cl)c1)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1	O=C(c1ccccc1)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1	[O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2]	[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2]	1.910361	0.882754	3.541	0.69357	0.775462	6.959452	0.119932
9.995752	Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccc(C(F)(F)F)c1	O=C(Nc1ccccc1)c1cccc(S(=O)(=O)NCc2ccco2)c1	[C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][S]	2.168004	0.809142	4.33762	0.791139	0.599445	9.995752	0.499469
8.301558	C[NH+](C)CCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]	O=c1[nH]nc(-c2ccccc2)c2ccccc12	[C][NH1+1][Branch1][C][C][C][C][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1]	[O][=C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]	3.066305	0.552484	1.0547	0.389052	0.45331	8.301558	0.287695

9.076312

N#Cc1cccc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)c1

O=C(CSc1nc(-c2ccco2)n[nH]1)Nc1ccccc1

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

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

2.477972

0.720579

2.66718

0.586546

0.698263

9.076312

0.384539

12.702969

O=c1[nH]c(C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)nc2ccccc12

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

4.008148

0.283386

2.7152

0.592427

0.579327

12.702969

0.837871

6.982465

CSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)s1

O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1nncs1

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

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

2.357082

0.755119

3.71084

0.714372

0.437541

6.982465

0.122808

11.192548

C[NH+](C)CCN(Cc1ccsc1)C(=O)[C@H]([NH3+])Cc1ccccc1

O=C(CCc1ccccc1)NCc1ccsc1

[C][NH1+1][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][C][=C][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][S][C][=Ring1][Branch1]

4.045061

0.27284

0.0744

0.268986

0.705976

11.192548

0.649069

8.37973

O=C(COc1ccccc1F)Nc1ccc2c(=O)c3ccccc3oc2c1

O=C(COc1ccccc1)Nc1ccc2c(=O)c3ccccc3oc2c1

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

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

1.959436

0.868733

4.1028

0.762379

0.554372

8.37973

0.297466

6.680094

Cc1cc(NC(=O)C(C)(C)C)ccc1NC(=O)c1ccco1

O=C(Nc1ccccc1)c1ccco1

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

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

1.954473

0.870151

3.82492

0.728344

0.904688

6.680094

0.085012

9.476934

O=C([O-])[C@@H]1C[N@@H+](Cc2cccc3cccnc23)C[C@H]1c1ccc2c(c1)OCO2

c1cnc2c(C[N@@H+]3CC[C@H](c4ccc5c(c4)OCO5)C3)cccc2c1

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

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

4.394675

0.17295

0.5119

0.32257

0.718255

9.476934

0.434617

9.151977

C[N@H+](Cc1ccccc1)[C@H]1CCCN(C(=O)Cc2cnc3ncnn3c2)C1

O=C(Cc1cnc2ncnn2c1)N1CCC[C@H]([NH2+]Cc2ccccc2)C1

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

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

4.098782

0.257491

0.3727

0.305521

0.709557

9.151977

0.393997

11.107574

c1coc(C[N@H+]2CCO[C@@H]3C[N@H+](C4CCOCC4)C[C@@H]3C2)c1

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

5.88607

0

-1.243

0.107633

0.733658

11.107574

0.638447

10.040604

CCCCNC(=O)[C@@H]([NH3+])c1ccccc1

c1ccccc1

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

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

2.913339

0.596189

0.8859

0.368377

0.692025

10.040604

0.505076

11.792106

O=C(Nc1cccc(C[S@](=O)Cc2ccccc2)c1)c1cc[nH]n1

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

2.989786

0.574347

3.1109

0.640892

0.724453

11.792106

0.724013

10.957459

CCN1CC[NH+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@H]2c2ccc(Cl)cc2)CC1

O=C(C[NH+]1CCNCC1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1

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

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

3.687111

0.375111

2.2467

0.535046

0.747608

10.957459

0.619682

8.493195

CCOc1ccccc1/C=C/C(=O)c1ccc(N2CCOCC2)cc1

O=C(/C=C/c1ccccc1)c1ccc(N2CCOCC2)cc1

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

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

1.986417

0.861024

3.818

0.727497

0.593296

8.493195

0.311649

6.7768

COCC(=O)N1CCOC[C@H]1c1csc(C)n1

c1nc([C@@H]2COCCN2)cs1

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

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

3.183734

0.518933

0.99782

0.382085

0.809262

6.7768

0.0971

11.202641

CN(C(=O)CC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)OCCO3)C1)C1CC[NH+](C)CC1

O=C(CC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)OCCO3)C1)NC1CC[NH2+]CC1

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

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

4.948572

0.014694

0.1684

0.280499

0.693816

11.202641

0.65033

9.732165

Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(N)=O)[N@@H+]2C=Cc4ccccc4[C@H]32)c1

O=C1[C@H]2[C@H]3c4ccccc4C=C[N@H+]3C[C@H]2C(=O)N1c1ccccc1

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

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

4.600134

0.114247

0.88704

0.368517

0.749582

9.732165

0.466521

10.938396

COc1cc(-c2c3oc4c(O)c(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)ccc1O

O=c1[nH][nH]c2nc3c(oc4ccccc43)c(-c3ccccc3)c12

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

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

3.188174

0.517665

3.9973

0.749457

0.323584

10.938396

0.617299

7.591638

Cc1nc(N)sc1C(=O)N1CCN(c2nc3ccccc3o2)CC1

O=C(c1cncs1)N1CCN(c2nc3ccccc3o2)CC1

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

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

2.376075

0.749693

2.13732

0.521649

0.766764

7.591638

0.198955

8.174508

COc1ccc(CNC(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C)cc1

O=C(NCc1ccccc1)c1cnn(-c2nccc(-c3cccs3)n2)c1

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

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

2.293978

0.773149

3.63782

0.705429

0.529631

8.174508

0.271813

6.932213

CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(CCC#N)CC1

O=C(C1CC1)N1CCNCC1

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

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

3.625084

0.392833

-0.93362

0.145525

0.662524

6.932213

0.116527

9.909176

Cc1c/c(=[NH+]/C[C@H]2CC[N@H+](C(C)(C)C)C2)cc[nH]1

c1cc(=[NH+]C[C@H]2CC[NH2+]C2)cc[nH]1

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

[C][=C][C][=Branch1][#Branch2][=NH1+1][C][C@H1][C][C][NH2+1][C][Ring1][Branch1][C][=C][NH1][Ring1][=N]

5.795549

0

-0.99228

0.138341

0.601616

9.909176

0.488647

9.260239

Cc1ccc(C(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)cc1

O=C(NC1CC1)c1cn(CC[C@H]2CCCCN2C(=O)c2ccccc2)nn1

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

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

2.739221

0.645937

2.56372

0.573874

0.833931

9.260239

0.40753

10.63764

CN1CC(=O)N2CCN(C(=O)C[N@H+]3CCc4ccccc4C3)C[C@H]2C1=O

O=C1NCC(=O)N2CCN(C(=O)C[N@H+]3CCc4ccccc4C3)C[C@@H]12

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

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

4.238638

0.217532

-1.861

0.031941

0.675194

10.63764

0.579705

7.558017

CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)N(C)c4ccccc4)nc(N)c23)CO1

O=C(CSc1ncc2c3c(sc2n1)COCC3)Nc1ccccc1

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

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

3.264339

0.495903

4.27

0.782857

0.482754

7.558017

0.194752

11.583192

CN1CCc2cc([C@@H](CNC(=O)C3CCCCC3)[NH+]3CCCC3)ccc21

O=C(NC[C@H](c1ccc2c(c1)CCN2)[NH+]1CCCC1)C1CCCCC1

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

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

3.88669

0.318089

2.0952

0.516491

0.847681

11.583192

0.697899

10.814581

Cc1cccc(CSC2=[NH+][C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)c1

O=S1(=O)C[C@@H]2[C@@H](C1)[NH+]=C(SCc1ccccc1)N2c1ccccc1

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

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

4.062276

0.267921

3.02282

0.630104

0.741162

10.814581

0.601823

7.353226

COC(=O)COc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC

O=C1/C(=C/c2ccccc2)NC(=S)N1C1CCCCC1

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

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

2.600234

0.685647

2.9795

0.624798

0.399635

7.353226

0.169153

6.512906

CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)nn12

O=C(NC(=S)NCc1ccc(-c2nn3cnnc3s2)cc1)c1ccccc1

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

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

2.560571

0.69698

3.1279

0.642974

0.251515

6.512906

0.064113

8.195009

CCN(CC(=O)Nc1cccc(OC)c1)c1ncccc1F

O=C(CNc1ccccn1)Nc1ccccc1

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

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

2.103863

0.827468

2.6943

0.589868

0.891224

8.195009

0.274376

9.436007

O=C1N(Cc2cccc(F)c2F)CCC[C@]1(O)C[NH2+]C1CCC1

O=C1C(C[NH2+]C2CCC2)CCCN1Cc1ccccc1

[O][=C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][C][C@][Ring1][#C][Branch1][C][O][C][NH2+1][C][C][C][C][Ring1][Ring2]

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

3.767825

0.35205

0.9342

0.374293

0.846278

9.436007

0.429501

10.713954

COC[C@H]1CC[N@@H+](Cc2cnc(NCc3ccccc3)nc2)C1

c1ccc(CNc2ncc(C[NH+]3CCCC3)cn2)cc1

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

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

4.020696

0.279801

1.1399

0.399487

0.804793

10.713954

0.589244

9.246

Cc1nc(NC[C@H]2CC[C@H](C(N)=O)O2)c2c(C)csc2n1

c1nc(NC[C@H]2CCCO2)c2ccsc2n1

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

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

3.588826

0.403192

1.75294

0.474571

0.897898

9.246

0.40575

6.031081

COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1

O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1

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

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

1.925403

0.878456

3.5208

0.691096

0.775858

6.031081

0.003885

10.208554

C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H]4CONC4=O)[C@H]3C[C@@H]12

C=C1CCCC2C[C@H]3OC(=O)[C@H](C[NH2+][C@H]4CONC4=O)[C@H]3C[C@@H]12

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

[C][=C][C][C][C][C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][NH2+1][C@H1][C][O][N][C][Ring1][Branch1][=O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][C]

5.451464

0

0.294

0.295882

0.573898

10.208554

0.526069

8.189016

CN(C)S(=O)(=O)c1ccc(N2CC[NH2+]CC2)c(Cl)c1

c1ccc(N2CC[NH2+]CC2)cc1

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

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

3.281247

0.491072

-0.0263

0.256652

0.853347

8.189016

0.273627

10.301453

O=C(Nc1ccccc1C(=O)n1cnc2ccccc21)c1ccc[nH]c1=O

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

2.273982

0.778862

2.6654

0.586328

0.588311

10.301453

0.537682

8.2191

CC[C@@H](Sc1nnc(-c2ccncc2)n1CC)c1ccc(F)cc1F

c1ccc(CSc2nnc(-c3ccncc3)[nH]2)cc1

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

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

2.932322

0.590765

4.8816

0.857765

0.587668

8.2191

0.277387

6.397762

CCOC(=O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)ccc1Cl

O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1

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

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

4.0413

0.273914

4.6565

0.830195

0.385161

6.397762

0.04972

10.204542

O=C(N/N=C\c1cccc(O)c1)c1cc(-c2cccc(OCc3ccc(Cl)cc3)c2)n[nH]1

O=C(N/N=C\c1ccccc1)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1

[O][=C][Branch1][#C][N][/N][=C][\C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C][=N][NH1][Ring2][Ring1][Ring2]

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

2.320228

0.765649

4.7786

0.84515

0.280781

10.204542

0.525568

8.40684

CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@H](C)[NH2+][C@H]1C

c1ccc(C2CC[NH2+]CC2)cc1

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

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

4.191534

0.23099

1.6219

0.458522

0.817911

8.40684

0.300855

6.319903

C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)CC1

O=C(Nc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1)c1cc2ccccc2oc1=O

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

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

2.953946

0.584587

0.5643

0.328988

0.591819

6.319903

0.039988

11.307674

O=C1c2cccn2[C@@H]2C[N@H+](Cc3cccc(F)c3)C[C@H]2N1Cc1cccs1

O=C1c2cccn2[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2N1Cc1cccs1

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

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

4.493458

0.144726

2.3531

0.548078

0.737649

11.307674

0.663459

10.87048

COc1cccc([C@@H](CNC(=O)Cc2ccc(Cl)cc2)[NH+]2CCCC2)c1

O=C(Cc1ccccc1)NC[C@H](c1ccccc1)[NH+]1CCCC1

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

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

3.557693

0.412088

2.4273

0.557166

0.782395

10.87048

0.60881

6.066073

Cc1nn(CC(C)C)c(C)c1CCC(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C

O=C(CCc1cn[nH]c1)OCC(=O)c1ccn(-c2nccs2)c1

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

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

2.68979

0.66006

4.37868

0.796168

0.362954

6.066073

0.008259

6.499053

CC1(C)[C@@]2(Br)CC[C@]1(C)/C(=N/O)C2

N=C1CC2CCC1C2

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

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

5.171555

0

3.1803

0.649392

0.397131

6.499053

0.062382

6.980972

COc1cc(OC)cc(C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)c1

O=C(c1ccccc1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1

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

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

2.580251

0.691357

2.0413

0.509889

0.715402

6.980972

0.122622

9.179126

COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cc(Cl)ccc2C)cc1

O=C(Nc1ccccc1)[C@H]1Sc2nncn2N[C@@H]1c1ccccc1

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

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

3.227388

0.506461

3.95474

0.744244

0.653058

9.179126

0.397391

6.009547

O=C1c2ccccc2-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc21

O=C1c2ccccc2-c2nc3ccccc3nc21

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

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

2.509033

0.711705

2.6576

0.585373

0.409378

6.009547

0.001193

7.726981

COc1ccc(-c2[nH]/c(=N/c3cccc(C)c3)sc2CC(=O)[O-])c(OC)c1

c1ccc(/N=c2/[nH]c(-c3ccccc3)cs2)cc1

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

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

3.116369

0.53818

2.59362

0.577536

0.708794

7.726981

0.215873

7.263009

Nc1ccc(F)cc1C(=O)c1ccccc1Cl

O=C(c1ccccc1)c1ccccc1

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

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

1.762428

0.925021

3.2923

0.66311

0.655571

7.263009

0.157876

7.492498

CCCCNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1

O=S(=O)(c1ccccc1)N1CCCCC1

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

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

1.982582

0.862119

3.3104

0.665327

0.754504

7.492498

0.186562

6.938008

CNC(=O)C[C@@H]1OC(C)(C)C[C@]12CCCN2C(=O)c1coc(C)n1

O=C(c1cocn1)N1CCC[C@]12CCOC2

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

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

4.617219

0.109366

1.66142

0.463362

0.907958

6.938008

0.117251

10.757298

Cc1cc(N2CCc3ccccc3C2)ncc1CCO

c1ccc(N2CCc3ccccc3C2)nc1

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

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

2.258943

0.783159

2.48752

0.564541

0.928823

10.757298

0.594662

8.234822

Cc1cccc(/C(Br)=C2\OC(=O)c3ccccc32)c1

O=C1O/C(=C\c2ccccc2)c2ccccc21

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

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

2.430793

0.734059

4.38612

0.797079

0.729811

8.234822

0.279353

6.903069

COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1OC

O=C(CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2)Nc1ccccc1

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

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

2.367574

0.752122

2.217

0.531409

0.677927

6.903069

0.112884

7.123628

C=CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(-c4ccccc4)cn23)n(C)c1=O

O=c1[nH]c(=O)c2c(nc3n(-c4ccccc4)c(-c4ccccc4)cn23)[nH]1

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

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

2.554268

0.698781

3.30002

0.664055

0.426376

7.123628

0.140454

9.529635

CCCN(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1

O=C(CNS(=O)(=O)c1ccccc1)NCCc1ccccc1

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

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

1.96283

0.867763

2.89372

0.614292

0.713582

9.529635

0.441204

6.140109

CC(C)N1C(=O)[C@H](CCC(=O)[O-])NC1=S

O=C1CNC(=S)N1

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

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

3.871779

0.322349

-0.9898

0.138644

0.626652

6.140109

0.017514

6.210542

Cn1ncc(NC(=O)Cn2cc(-c3ncccc3C(=O)N3CCCC3)cn2)n1

O=C(Cn1cc(-c2ncccc2C(=O)N2CCCC2)cn1)Nc1cn[nH]n1

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

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

2.704664

0.65581

0.9483

0.37602

0.705442

6.210542

0.026318

9.342978

CC(C)(C(=O)Nc1cccc(C[N@H+]2CCC[C@H]2C(N)=O)c1)c1ccccc1

O=C(Cc1ccccc1)Nc1cccc(C[NH+]2CCCC2)c1

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

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

3.96148

0.29672

1.6355

0.460187

0.726813

9.342978

0.417872

6.34134

Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)s1

c1csc(-c2noc(C3CCNCC3)n2)c1

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

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

2.486767

0.718066

2.24552

0.534902

0.863936

6.34134

0.042667

7.56053

COc1ccc(C(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1

O=C(CC(=O)c1ccccc1)c1ccccc1

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

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

1.798164

0.91481

3.0591

0.634548

0.353912

7.56053

0.195066

7.246192

Cc1ccc(-c2noc([C@H]3CCN(S(=O)(=O)c4cnn(C)c4C)C3)n2)cc1

O=S(=O)(c1cn[nH]c1)N1CC[C@H](c2nc(-c3ccccc3)no2)C1

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

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

2.891866

0.602324

2.26514

0.537305

0.681565

7.246192

0.155774

6.20434

COc1ccc(CNC(=O)c2nnn(Cc3nc(-c4ccc(C)cc4)oc3C)c2C)c(OC)c1

O=C(NCc1ccccc1)c1cn(Cc2coc(-c3ccccc3)n2)nn1

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

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

2.451886

0.728033

3.85386

0.731889

0.42489

6.20434

0.025543

6.112473

CC(C)c1nc2sc3c(ncn4ncnc34)c2c2c1COC(C)(C)C2

c1nc2c3sc4ncc5c(c4c3ncn2n1)CCOC5

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

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

3.207811

0.512054

3.8619

0.732874

0.519747

6.112473

0.014059

6.80086

O=C([O-])c1c([N+](=O)[O-])ncn1Cc1ccccc1

c1ccc(Cn2ccnc2)cc1

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

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

2.664497

0.667287

0.2031

0.284749

0.566231

6.80086

0.100108

10.448092

O=C(N[C@H](CCn1cncn1)c1ccccc1)c1nc(O)nc2ccccc12

O=C(N[C@H](CCn1cncn1)c1ccccc1)c1ncnc2ccccc12

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

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

3.004814

0.570053

2.4883

0.564637

0.537066

10.448092

0.556012

11.073269

Cc1cn[nH]c1[C@H]1COCC[N@H+]1Cc1[nH]cnc1C

c1cc([C@H]2COCC[N@H+]2Cc2cnc[nH]2)[nH]n1

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

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

5.141178

0

-0.09396

0.248366

0.723547

11.073269

0.634159

6.874972

O=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH+](Cc2ccncc2)CC1

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

2.978317

0.577624

2.8065

0.60361

0.705549

6.874972

0.109372

10.706471

O=C([O-])[C@@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccccc2)C1

O=C(Nc1ccccc1)[C@@H]1CCC[N@@H+](Cc2ccccc2)C1

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

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

4.126083

0.249691

0.2353

0.288693

0.805851

10.706471

0.588309

9.053024

COc1cc(C[NH2+]C2CCC2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1

c1cc(OCCC[NH+]2CCCCCCC2)ccc1C[NH2+]C1CCC1

[C][O][C][=C][C][Branch1][=Branch2][C][NH2+1][C][C][C][C][Ring1][Ring2][=C][C][=C][Ring1][N][O][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2]

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

4.461154

0.153956

0.8998

0.37008

0.598407

9.053024

0.381628

8.732342

O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)N1C[C@H]2CC[C@@H]1C2

O=C(Nc1ccccc1)N1C[C@H]2CC[C@@H]1C2

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

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

3.792472

0.345008

3.3735

0.673055

0.662418

8.732342

0.341543

8.600748

CCOc1ccc(C(=O)N[C@@H](C)C(C)C)cc1Cl

c1ccccc1

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

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

2.225136

0.792818

3.513

0.690141

0.88828

8.600748

0.325093

6.972084

COC(=O)c1ccc(S(=O)(=O)N(C)Cc2cscn2)o1

O=S(=O)(NCc1cscn1)c1ccco1

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

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

2.655853

0.669756

1.3434

0.424411

0.773369

6.972084

0.12151

7.142968

Cc1sc(NC(=O)c2ccco2)nc1-c1ccc2c(c1)N(C)C(=O)CO2

O=C1COc2ccc(-c3csc(NC(=O)c4ccco4)n3)cc2N1

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

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

2.484579

0.718692

3.31902

0.666382

0.765512

7.142968

0.142871

8.874021

COc1ccc(OCc2nc(C(=O)N3CCC[C@H](C(C)(C)O)C3)co2)cc1

O=C(c1coc(COc2ccccc2)n1)N1CCCCC1

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

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

2.851676

0.613807

2.8853

0.613261

0.836841

8.874021

0.359253

6.365973

CC(C)(C)c1ccc(-c2nc3cc(C(=O)[O-])ccc3o2)cc1

c1ccc(-c2nc3ccccc3o2)cc1

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

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

2.424101

0.735971

3.1558

0.646391

0.727868

6.365973

0.045747

10.669339

CNC(=O)[C@@H](C)[N@H+]1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1

c1ccc2c(-c3ccc4c(c3)C[NH2+]CCO4)csc2c1

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

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

4.222518

0.222138

2.1857

0.527575

0.649714

10.669339

0.583667

8.331827

O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Br)c(Cl)c1

O=C(Nc1ccccc1)Nc1ccccc1

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

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

1.900262

0.885639

4.6547

0.829975

0.608768

8.331827

0.291478

9.263009

COC(=O)Nc1c(-c2ccccc2)nc2c(C)cccn12

c1ccc(-c2cn3ccccc3n2)cc1

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

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

2.11782

0.82348

3.48802

0.687081

0.781949

9.263009

0.407876

9.798046

NC(=O)CSC1=[NH+]c2ccccc2C2=[NH+][C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12

O=C(CC[C@@H]1[NH+]=C2c3ccccc3[NH+]=CN2C1=O)N1CCN(c2ccccc2)CC1

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

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

4.135263

0.247068

-1.8462

0.033754

0.43832

9.798046

0.474756

10.57821

O=C(COc1ccccc1)Nc1ccccc1C(=O)NCCCn1ccnc1

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

1.967687

0.866375

2.7207

0.593101

0.560838

10.57821

0.572276

6.750023

C[C@@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1

O=C(NCc1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1

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

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

2.172293

0.807916

4.3381

0.791198

0.483602

6.750023

0.093753

9.58181

C[C@@H]1CN2C(=[NH+][C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)S1

c1ccc([C@H]2[NH+]=C3SCCN3[C@@H]2c2cccn2-c2ccncc2)nc1

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

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

4.567704

0.123513

1.9372

0.497139

0.773577

9.58181

0.447726

7.503506

Cc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1

O=C(Nc1ccccc1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1

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

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

3.005939

0.569732

4.82632

0.850994

0.736966

7.503506

0.187938

7.724562

CCOC(=O)c1cc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)ccc1Cl

O=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1ccccc1

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

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

2.318374

0.766179

2.7416

0.595661

0.502155

7.724562

0.21557

10.498257

COc1ccc(N/C=C/C(=O)c2cccc3ccccc23)c(OC)c1

O=C(/C=C/Nc1ccccc1)c1cccc2ccccc12

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

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

2.085038

0.832846

4.6655

0.831297

0.526096

10.498257

0.562282

10.426251

COC(=O)c1sc(NC(=O)c2ccccc2Cl)c(C(=O)OC(C)C)c1C

O=C(Nc1cccs1)c1ccccc1

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

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

2.112249

0.825072

4.31402

0.788249

0.762424

10.426251

0.553281

10.839013

O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1

O=C(c1cc2n(n1)CC[C@@H](c1ccccc1)N2)N1CC[NH+](Cc2ccccc2)CC1

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

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

4.444036

0.158847

3.2234

0.654671

0.554981

10.839013

0.604877

6.439214

COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccco2)n2nnnc2N1

O=C(C1=CNc2nnnn2[C@H]1c1ccco1)c1ccccc1

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

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

3.391444

0.459588

1.5996

0.45579

0.518534

6.439214

0.054902

10.713948

O=C(C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)NCCCC[NH+]1CCCCCC1

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

5.036599

0

-0.7175

0.171995

0.413224

10.713948

0.589244

7.477707

CCOc1ccc(N2C(=O)/C(=C\c3cccn3-c3ccc(O)cc3)C(=O)[NH+]=C2S)cc1

O=C1[NH+]=CN(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccccc1

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

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

3.132029

0.533706

1.9048

0.493171

0.325372

7.477707

0.184713

9.208563

O=C(CCc1ccncc1)N1CC[NH+](Cc2ccc(Cl)cn2)CC1

O=C(CCc1ccncc1)N1CC[NH+](Cc2ccccn2)CC1

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

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

3.366777

0.466635

0.9899

0.381115

0.878929

9.208563

0.40107

9.954836

CCOc1ccc(CC(=O)NCC2CCN(c3cc[nH+]c(C)c3)CC2)cc1

O=C(Cc1ccccc1)NCC1CCN(c2cc[nH+]cc2)CC1

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

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

2.859841

0.611474

2.78312

0.600746

0.817583

9.954836

0.494355

11.144865

O=C(Cc1ccc(O)c(Cl)c1)N1CCC[C@@]2(CCc3c[nH]nc32)C1

O=C(Cc1ccccc1)N1CCC[C@@]2(CCc3c[nH]nc32)C1

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

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

3.899046

0.314558

2.8178

0.604994

0.878951

11.144865

0.643108

6.576439

COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N(C)c2ccc(F)cc2)CC1

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

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

[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]

2.28543

0.775591

4.0214

0.752409

0.669482

6.576439

0.072055

10.631716

COc1ccc(OC)c([C@H]2CCN(c3ncnc4c3CC[NH2+]CC4)C2)c1

c1ccc([C@H]2CCN(c3ncnc4c3CC[NH2+]CC4)C2)cc1

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

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

3.712459

0.367869

1.1497

0.400687

0.891367

10.631716

0.578965

6.959452

O=C(c1cccc(Cl)c1)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1

O=C(c1ccccc1)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1

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

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

1.910361

0.882754

3.541

0.69357

0.775462

6.959452

0.119932

9.995752

Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccc(C(F)(F)F)c1

O=C(Nc1ccccc1)c1cccc(S(=O)(=O)NCc2ccco2)c1

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

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

2.168004

0.809142

4.33762

0.791139

0.599445

9.995752

0.499469

8.301558

C[NH+](C)CCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]

O=c1[nH]nc(-c2ccccc2)c2ccccc12

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

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

3.066305

0.552484

1.0547

0.389052

0.45331

8.301558

0.287695