jarod0411/covid_linker · Datasets at Hugging Face

DockingScore float64 6 12.2	smiles stringlengths 23 93	scaffold_smiles stringlengths 7 93	selfies stringlengths 81 361	scaffold_selfies stringlengths 31 343	sa float64 1.31 7.01	norm_sa float64 0 1	sol float64 -2.95 5.28	norm_sol float64 0 0.91	qed float64 0.17 0.94	dock float64 6 12.2	norm_dock float64 0 0.78	split_min sequencelengths 2 2	split_std sequencelengths 2 2	overlap_p1 stringlengths 0 80	overlap_p2 stringlengths 0 76	seperate_p1 stringlengths 0 47	seperate_p2 stringlengths 0 55
11.446932	Cc1cccc(C[C@H]2COCC[N@H+](Cc3ccc(O)cc3)C2)n1	c1ccc(C[N@H+]2CCOC[C@H](Cc3ccccn3)C2)cc1	[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C@H1][C][O][C][C][N@H1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#C][=N][Ring2][Ring1][=Branch1]	[C][=C][C][=C][Branch2][Ring1][=Branch1][C][N@H1+1][C][C][O][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1]	4.158371	0.240465	1.36962	0.427623	0.896124	11.446932	0.680867	[ 5, 13 ]	[ 6, 12 ]	Oc1ccc(C[N@@H+]2CCCOCC2)cc1	Cc1cccc(C[C@@H]2C[NH2+]CCOC2)n1	Cc1cccc(C)n1	Cc1ccc(O)cc1
7.172993	COc1ccc(-c2nn3c(C(C)C)nnc3s2)cc1	c1ccc(-c2nn3cnnc3s2)cc1	[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][=C][Ring1][Branch2][S][Ring1][O][C][=C][Ring1][P]	[C][=C][C][=C][Branch1][=N][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][C][=C][Ring1][=C]	2.223564	0.793267	2.9848	0.625448	0.736469	7.172993	0.146624	[ -1, -1 ]	[ 5, 9 ]	CC(C)c1nnc2scnn12	COc1ccc(-c2nn3cnnc3s2)cc1	COc1ccccc1	CCC
6.927458	CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC	O=C(C1=CC(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1)c1ccco1	[C][C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@H1][C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][#C][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][O][C]	[O][=C][Branch2][Ring1][S][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@H1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1]	3.895514	0.315567	2.26892	0.537768	0.457433	6.927458	0.115932	[ 7, 23 ]	[ 7, 9 ]	Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)C2)o1	CCCOc1ccc([C@H]2C=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC	CCCOc1ccccc1OC	Cc1ccc(C=O)o1
9.843591	CC(=O)N/C(=C/c1ccccc1)C(=O)Nc1cccc(C(N)=O)c1	O=C(C=Cc1ccccc1)Nc1ccccc1	[C][C][=Branch1][C][=O][N][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2]	[O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	1.974797	0.864344	1.9012	0.49273	0.732428	9.843591	0.480449	[ 4, 14 ]	[ 4, 14 ]
6.190635	O=C(Nc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	O=C(Nc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2ccccc2)CC1	[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][C]	[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][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]	2.203724	0.798936	3.2439	0.657182	0.474106	6.190635	0.023829	[ 1, 18 ]	[ 11, 18 ]	O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC1	O=C(Nc1nc2ccccc2s1)C1CCN([SH](=O)=O)CC1	O=CNc1nc2ccccc2s1	O=[N+]([O-])c1ccccc1
8.546032	COc1ccccc1NS(=O)(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C[C@H]3C=C2C)ccc1Cl	O=C1[C@H]2[C@H](C(=O)N1c1cccc(S(=O)(=O)Nc3ccccc3)c1)[C@H]1C=C[C@@H]2C1	[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@@H1][C][C@H1][Ring1][#Branch1][C][=C][Ring1][Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Cl]	[O][=C][C@H1][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C@H1][C][=C][C@@H1][Ring2][Ring1][=Branch2][C][Ring1][Branch1]	4.274282	0.207348	3.851	0.731538	0.526697	8.546032	0.318254	[ 11, 14 ]	[ 8, 14 ]	CC1=C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)c([SH](=O)=O)c3)C(=O)[C@@H]12	COc1ccccc1NS(=O)(=O)c1ccccc1Cl	COc1ccccc1N	CC1=C[C@@H]2C[C@H]1[C@H]1C(=O)NC(=O)[C@@H]12
11.196453	CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCO4)[NH+]3CCCC3)ccc21	O=C(NC[C@H](c1ccc2c(c1)CCN2)[NH+]1CCCC1)C(=O)Nc1ccc2c(c1)OCO2	[C][N][C][C][C][=C][C][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][N][Ring2][Ring1][#C]	[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][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]	3.878687	0.320375	0.8823	0.367936	0.60525	11.196453	0.649557	[ 6, 14 ]	[ 6, 11 ]	O=C(NCC[NH+]1CCCC1)C(=O)Nc1ccc2c(c1)OCO2	CN1CCc2cc([C@@H](CNC=O)[NH+]3CCCC3)ccc21	CN1CCc2ccccc21	O=CNc1ccc2c(c1)OCO2
9.029448	O=C(C[NH2+]CCN1CCCC1)Nc1ccc(OC(F)(F)F)cc1	O=C(C[NH2+]CCN1CCCC1)Nc1ccccc1	[O][=C][Branch1][N][C][NH2+1][C][C][N][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O]	[O][=C][Branch1][N][C][NH2+1][C][C][N][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.914153	0.595956	1.1829	0.404753	0.737513	9.029448	0.378681	[ 4, 11 ]	[ 2, 15 ]	CC(=O)Nc1ccc(OC(F)(F)F)cc1	O=C(C[NH2+]CCN1CCCC1)Nc1ccccc1	[NH3+]CCN1CCCC1	OC(F)(F)F
10.179432	CCOC(=O)c1n[nH]c([C@H](CC(C)C)[NH2+]Cc2ccc(F)c(C)c2)n1	c1ccc(C[NH2+]Cc2ncn[nH]2)cc1	[C][C][O][C][=Branch1][C][=O][C][=N][NH1][C][Branch2][Ring1][#Branch2][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][NH2+1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring2]	[C][=C][C][=C][Branch1][O][C][NH2+1][C][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=C]	3.900447	0.314158	2.27972	0.53909	0.716231	10.179432	0.522429	[ 8, 14 ]	[ 8, 14 ]	Cc1cc(C[NH2+]CCC(C)C)ccc1F	CCOC(=O)c1n[nH]c([C@@H]([NH3+])CC(C)C)n1	CCOC(=O)c1nc[nH]n1	Cc1ccc(F)c(C)c1
8.919905	Cc1ccc(C)c(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1	O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc2c(c1)OCO2	[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][#C]	[O][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]	2.130255	0.819927	4.05864	0.75697	0.46761	8.919905	0.364988	[ 8, 20 ]	[ 8, 20 ]	O=C(COC(=O)c1ccccc1)Nc1ccc2c(c1)OCO2	Cc1ccc(C)c(C(=O)c2ccccc2C(=O)OCC=O)c1	Cc1ccc(C)c(C=O)c1	Nc1ccc2c(c1)OCO2
10.511847	CCOc1ccc2nc(C[N@H+]3CCO[C@@H](C[NH3+])C3)ccc2c1	c1ccc2nc(C[NH+]3CCOCC3)ccc2c1	[C][C][O][C][=C][C][=C][N][=C][Branch1][=C][C][N@H1+1][C][C][O][C@@H1][Branch1][Ring1][C][NH3+1][C][Ring1][Branch2][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1]	[C][=C][C][=C][N][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Ring1][=N][=C][Ring1][P]	4.55877	0.126066	-0.3409	0.218121	0.794188	10.511847	0.563981	[ -1, -1 ]	[ 2, 9 ]
12.121322	Fc1cccc(C[N@H+]2C[C@H](c3ccccc3)[C@@H](c3cc[nH]n3)C2)c1	c1ccc(C[N@H+]2C[C@H](c3ccccc3)[C@@H](c3cc[nH]n3)C2)cc1	[F][C][=C][C][=C][C][Branch2][Ring1][N][C][N@H1+1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][S][=C][Ring2][Ring1][#Branch1]	[C][=C][C][=C][Branch2][Ring1][N][C][N@H1+1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1]	4.473784	0.150347	2.5149	0.567895	0.76016	12.121322	0.765165	[ 5, 9 ]	[ 9, 16 ]
7.291114	CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1	O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccncc1	[C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C]	[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1]	2.456916	0.726596	3.2871	0.662473	0.872141	7.291114	0.161389	[ 7, 14 ]	[ 7, 14 ]	O=C(Nc1ccc([SH](=O)=O)cc1)c1ccncc1	CC[C@H]1CCCCN1S(=O)(=O)c1ccccc1	CC[C@H]1CCCCN1	NC(=O)c1ccncc1
11.916555	C[NH+](C)Cc1csc(C[N@@H+]2CCO[C@H](CCc3ccccc3)C2)c1	c1ccc(CC[C@@H]2C[N@H+](Cc3cccs3)CCO2)cc1	[C][NH1+1][Branch1][C][C][C][C][=C][S][C][Branch2][Ring1][=Branch1][C][N@@H1+1][C][C][O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][Ring2]	[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C@@H1][C][N@H1+1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][O][Ring1][N][C][=C][Ring2][Ring1][Ring2]	4.896935	0.029447	0.8091	0.358971	0.759292	11.916555	0.739569	[ 7, 13 ]	[ 7, 13 ]	C[N@@H+]1CCO[C@H](CCc2ccccc2)C1	C[NH+](C)Cc1csc(C[NH+]2CCOCC2)c1	C[NH+](C)Cc1ccsc1	CCc1ccccc1
8.396838	CC(C)[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccco2)SC1=S	O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	[C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][O][Ring1][Branch1][S][C][Ring1][N][=S]	[O][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][O][Ring1][Branch1][S][C][Ring1][N][=S][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]	3.549799	0.414343	1.8087	0.481401	0.564238	8.396838	0.299605	[ 3, 17 ]	[ 6, 13 ]	CC(C)[C@H](C(N)=O)N1C(=O)/C(=C/c2ccco2)SC1=S	CC(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1	O=S1(=O)CCCC1	O=C1NC(=S)S/C1=C\c1ccco1
8.992643	CCN(CC)C(=O)C[C@@H]1Cn2ncc(-c3ccc(Cl)cc3)c2NC1=O	O=C1CCn2ncc(-c3ccccc3)c2N1	[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C@@H1][C][N][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][N][N][C][Ring1][S][=O]	[O][=C][C][C][N][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][#C]	3.330828	0.476906	3.0303	0.63102	0.890711	8.992643	0.37408	[ 6, 13 ]	[ 7, 13 ]	O=C1CCn2ncc(-c3ccc(Cl)cc3)c2N1	CCN(CC)C(=O)C[C@@H]1Cn2nccc2NC1=O	CCN(CC)C(C)=O	Clc1ccccc1
7.831316	COc1ccc(CC(=O)N2CCCCC2)cc1OC	O=C(Cc1ccccc1)N1CCCCC1	[C][O][C][=C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][O][C]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]	1.652657	0.956384	2.2588	0.536528	0.836089	7.831316	0.228915	[ -1, -1 ]	[ 5, 8 ]	CC(=O)N1CCCCC1	COc1ccc(CC=O)cc1OC	COc1ccccc1OC	C1CCNCC1
9.149779	O=C(NCc1cc(-c2ccc(F)cc2)no1)N1CCC[C@H]1CO	O=C(NCc1cc(-c2ccccc2)no1)N1CCCC1	[O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][N][C][C][C][C@H1][Ring1][Branch1][C][O]	[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][C][Ring1][Branch1]	2.697966	0.657724	2.147	0.522835	0.90488	9.149779	0.393722	[ 6, 15 ]	[ 6, 15 ]	O=C(NCc1ccno1)N1CCC[C@H]1CO	O=CNCc1cc(-c2ccc(F)cc2)no1	Fc1ccccc1	OC[C@@H]1CCCN1
7.158084	CC1=Nn2c(nnc2C(F)(F)Cl)S/C1=C/c1cnn(C)c1C	C1=Nn2cnnc2S/C1=C/c1cn[nH]c1	[C][C][=N][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][Cl][S][/C][Ring1][=N][=C][/C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C]	[C][=N][N][C][=N][N][=C][Ring1][Branch1][S][/C][Ring1][=Branch2][=C][/C][C][=N][NH1][C][=Ring1][Branch1]	3.463708	0.438941	2.97892	0.624727	0.785732	7.158084	0.14476	[ -1, -1 ]	[ 7, 13 ]	CC1=Nn2cnnc2S/C1=C/c1cnn(C)c1C	CC1=Nn2c(nnc2C(F)(F)Cl)SC1	FC(F)Cl	Cc1cnn(C)c1C
8.699086	CC(C)c1[nH+]ccn1-c1cccc(C2CC[NH2+]CC2)n1	c1cc(C2CC[NH2+]CC2)nc(-n2cc[nH+]c2)c1	[C][C][Branch1][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring1][N]	[C][=C][C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][C][Branch1][Branch2][N][C][=C][NH1+1][=C][Ring1][Branch1][=C][Ring1][P]	4.658737	0.097504	1.2506	0.413045	0.897986	8.699086	0.337386	[ 7, 12 ]	[ 7, 12 ]	c1ccc(C2CC[NH2+]CC2)nc1	CC(C)c1[nH+]ccn1-c1ccccn1	CC(C)c1[nH]cc[nH+]1	C1CC[NH2+]CC1
6.855702	CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1	O=C(Nc1nncs1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	[C][C][S][C][=N][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][S][Ring2][Ring1][=Branch1]	[O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C@H1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C]	2.878768	0.606066	2.751	0.596812	0.572778	6.855702	0.106963	[ 9, 14 ]	[ 7, 14 ]	O=C[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	CCSc1nnc(NC(=O)[C@H]2CCCNC2)s1	CCSc1nnc(N)s1	O=[SH](=O)c1cccs1
10.873196	O=C(c1ccco1)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12	O=C(c1ccco1)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12	[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C@H1][C@@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][=C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@@H1+1][Ring2][Ring1][=Branch2][Ring1][#Branch2]	[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C@H1][C@@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][=C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@@H1+1][Ring2][Ring1][=Branch2][Ring1][#Branch2]	4.461247	0.15393	2.2564	0.536234	0.514244	10.873196	0.60915	[ 6, 11 ]	[ 6, 11 ]
9.527445	CCc1ccc(O[C@H](CC)C(=O)Nc2cc(C)ccc2C)cc1	O=C(COc1ccccc1)Nc1ccccc1	[C][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][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]	2.257487	0.783575	4.66194	0.830861	0.842163	9.527445	0.440931	[ 6, 12 ]	[ 6, 12 ]	CCCC(=O)Nc1cc(C)ccc1C	CCc1ccc(O[C@H](CC)C(N)=O)cc1	CCc1ccc(O)cc1	Cc1ccc(C)cc1
10.515842	CC1CCC(NC(=O)C[NH+]2CCC(O)(c3cccnc3)CC2)CC1	O=C(C[NH+]1CCC(c2cccnc2)CC1)NC1CCCCC1	[C][C][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1]	[O][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][C][C][C][C][Ring1][=Branch1]	3.585143	0.404245	0.6428	0.338603	0.758128	10.515842	0.56448	[ 4, 13 ]	[ 7, 13 ]	C[NH+]1CCC(O)(c2cccnc2)CC1	CC1CCC(NC(=O)C[NH+]2CCC(O)CC2)CC1	CC1CCC(NC=O)CC1	c1ccncc1
10.696247	CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCOC	c1ccc(CCNCc2ccccc2)cc1	[C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C]	[C][=C][C][=C][Branch1][=N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]	2.578571	0.691837	3.3283	0.667519	0.588863	10.696247	0.587031	[ 6, 13 ]	[ 5, 21 ]	CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOC	CCCC(=O)N(CCc1ccccc1)Cc1ccc(F)cc1	Cc1ccc(F)cc1	COCCNC=O
6.17189	CC[C@]12C=CC[N@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32	C1=CC2CC[C@@H]3Nc4ccccc4[C@]34CC[N@H+](C1)[C@H]24	[C][C][C@][C][=C][C][N@H1+1][C][C][C@][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][C][C][C@H1][Ring1][N][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][O][Ring2][Ring1][#C]	[C][=C][C][C][C][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C][N@H1+1][Branch1][Branch1][C][Ring2][Ring1][C][C@H1][Ring1][P][Ring1][=Branch1]	5.727564	0	0.2242	0.287333	0.494091	6.17189	0.021486	[ -1, -1 ]	[ 22, 27 ]	CC[C@]12C=CC[N@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@H](O)[C@@H]1OC(C)=O)[C@H]32	CC[C@]12C=CC[N@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)C1)[C@H]32	COC=O	CC(=O)O
10.710781	CC[N@@H+]1CCC[C@H]1CN(Cc1ccc(O)cc1)C(=O)c1[nH+]cc2c(F)cccn12	O=C(c1[nH+]cc2ccccn12)N(Cc1ccccc1)C[C@@H]1CCC[NH2+]1	[C][C][N@@H1+1][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=NH1+1][C][=C][C][Branch1][C][F][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1]	[O][=C][Branch1][=C][C][=NH1+1][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][C][C][C][NH2+1][Ring1][Branch1]	4.879097	0.034544	1.3077	0.420039	0.657709	10.710781	0.588848	[ 6, 8 ]	[ 7, 18 ]	O=C(NCc1ccc(O)cc1)c1[nH+]cc2c(F)cccn12	CC[N@@H+]1CCC[C@H]1CN(C=O)Cc1ccc(O)cc1	CC[N@@H+]1CCC[C@H]1C	Fc1cccn2c[nH+]cc12
8.167637	Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1	O=C1C=C(C(=O)c2cnc3ccccn23)[C@@H](c2ccccc2)N1	[C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][NH1+1][Branch1][C][C][C][C@@H1][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]	[O][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1]	3.683013	0.376282	2.40902	0.554927	0.538344	8.167637	0.270955	[ 9, 17 ]	[ 11, 24 ]	C[NH+](C)CCCN1C(=O)C(O)=C[C@H]1c1ccc(Cl)cc1	Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)C1	Cc1nc2ccccn2c1C=O	Clc1ccccc1
7.273611	COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(OC)c1	S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1	[C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=S][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Ring1][N][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2]	[S][=C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][S][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1]	3.587586	0.403547	3.4165	0.678322	0.449598	7.273611	0.159201	[ 5, 10 ]	[ 10, 17 ]	COC(=O)CCN1C(=S)NC[C@@H]1c1cccn1-c1cccc(OC)c1	COC(=O)CCN1C[C@H](c2ccccn2)NC1=S	c1ccncc1	COc1cccc(-n2cccc2)c1
10.504742	O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccncc1C(F)(F)F	O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccncc1	[O][=C][Branch2][Ring1][Ring2][N][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]	[O][=C][Branch2][Ring1][Ring2][N][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1]	2.625499	0.678429	3.4992	0.688451	0.922491	10.504742	0.563093	[ 7, 14 ]	[ 7, 14 ]	O=C(N[C@@H]1CCCNC1)c1ccncc1C(F)(F)F	O=CN[C@@H]1CCCN(c2ccccc2)C1	c1ccccc1	FC(F)(F)c1cccnc1
7.95931	CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1	O=C(CSCc1ccccc1)NCCc1ccccc1	[C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]	[O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.647351	0.672185	4.1691	0.770499	0.629545	7.95931	0.244914	[ 6, 7 ]	[ 6, 17 ]	O=C(CSCc1ccc(Cl)cc1)NCCc1ccccc1	CCNC(=O)[C@H](C)N(C=O)CCc1ccccc1	CCNC(=O)CC	CSCc1ccc(Cl)cc1
7.939582	Cc1ncnc(N2CCN(C(=O)CSCc3ccccc3)CC2)c1F	O=C(CSCc1ccccc1)N1CCN(c2ccncn2)CC1	[C][C][=N][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1][F]	[O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring1][N]	2.300299	0.771343	2.50612	0.56682	0.819995	7.939582	0.242448	[ 5, 12 ]	[ 5, 11 ]	O=C(CSCc1ccccc1)N1CCNCC1	Cc1ncnc(N2CCN(C=O)CC2)c1F	Cc1ncncc1F	CSCc1ccccc1
10.805571	c1ccc(CNC(NCc2ccccc2)=[NH+]Cc2ccccc2)cc1	c1ccc(CNC(NCc2ccccc2)=[NH+]Cc2ccccc2)cc1	[C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=NH1+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]	[C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=NH1+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]	2.445883	0.729748	2.2028	0.529669	0.478818	10.805571	0.600696	[ 3, 8 ]	[ 5, 14 ]
8.116842	O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)NCC[NH+]1CCOCC1	O=C(CC[C@@H]1C=Nc2ccccc2C(=O)N1)NCC[NH+]1CCOCC1	[O][=C][Branch2][Ring1][=Branch1][C][C][C@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1]	[O][=C][Branch2][Ring1][Branch1][C][C][C@@H1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1]	4.312938	0.196303	-0.8019	0.161658	0.532352	8.116842	0.264605	[ 3, 19 ]	[ 3, 19 ]	CCC(=O)NCC[NH+]1CCOCC1	CCNC(=O)CC[C@H]1NC(=O)c2ccccc2N=C1O	O=C1NCC(O)=Nc2ccccc21	C1COCC[NH2+]1
10.931026	CCCn1ccnc1C[N@@H+]1CC[C@@H]1c1ccc(F)cc1	c1ccc([C@H]2CC[N@H+]2Cc2ncc[nH]2)cc1	[C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][N@@H1+1][C][C][C@@H1][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]	[C][=C][C][=C][Branch1][#C][C@H1][C][C][N@H1+1][Ring1][Ring2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][S]	4.16877	0.237494	1.9621	0.500189	0.884485	10.931026	0.616378	[ -1, -1 ]	[ 7, 12 ]	C[N@@H+]1CC[C@@H]1c1ccc(F)cc1	CCCn1ccnc1C[NH+]1CCC1	CCCn1ccnc1	Fc1ccccc1
8.74159	COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)cc1Cl	O=C(C1=CC(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1)c1ccccc1	[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][N][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@H1][Ring1][S][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][=N][Cl]	[O][=C][Branch2][Ring1][#C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@H1][Ring1][#C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.930505	0.30557	2.2936	0.54079	0.57016	8.74159	0.342699	[ 5, 15 ]	[ 7, 13 ]	O=C1C(O)=C[C@H](c2cccs2)N1CCC[NH+]1CCOCC1	COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccs2)cc1Cl	COc1ccc(C=O)cc1Cl	CCC[NH+]1CCOCC1
7.290236	CC[C@H](C)n1nc(C)cc1NC(=O)c1cnc(SC)nc1	O=C(Nc1ccn[nH]1)c1cncnc1	[C][C][C@H1][Branch1][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2]	[O][=C][Branch1][=Branch2][N][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1]	3.072395	0.550744	2.92672	0.618334	0.678953	7.290236	0.16128	[ -1, -1 ]	[ 3, 10 ]	CSc1ncc(C(=O)Nc2cc(C)n[nH]2)cn1	CC[C@H](C)n1nc(C)cc1N	CCCC	CSc1ncc(C=O)cn1
6.122644	CCOc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(OC)cc3)n2)cc1	O=C(Nc1ccccc1)c1nc(-c2ccccc2)n(-c2ccccc2)n1	[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][P]	2.070325	0.83705	4.733	0.839565	0.456707	6.122644	0.015331	[ 6, 20 ]	[ 9, 12 ]	COc1ccc(-n2ncnc2-c2ccc(F)cc2)cc1	CCOc1ccc(NC(=O)c2ncn(-c3ccc(OC)cc3)n2)cc1	CCOc1ccc(NC=O)cc1	Fc1ccccc1
7.972946	CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nnc1-c1ccco1	O=C(CSc1nnc(-c2ccco2)[nH]1)Nc1ccccc1N1CCOCC1	[C][C][N][C][Branch2][Ring2][C][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1]	[O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1]	2.503529	0.713277	4.1442	0.767449	0.507799	7.972946	0.246618	[ 3, 18 ]	[ 5, 18 ]	O=CNc1cc(C(F)(F)F)ccc1N1CCOCC1	CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccco1	CCn1c(SC)nnc1-c1ccco1	C1COCCN1
11.82337	CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1	O=C(Cc1ccccc1)N(CCc1ccccc1)Cc1ccccc1	[C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.573293	0.693345	4.06272	0.75747	0.599746	11.82337	0.727921	[ 11, 20 ]	[ 11, 20 ]	Cc1cccc(CNC(=O)Cc2ccc(F)cc2)c1	CNC(=O)[C@@H](Cc1ccccc1)NCc1cccc(C)c1	CNC(=O)CCc1ccccc1	O=CCc1ccc(F)cc1
9.721666	CC(C)(C)c1cc(CN2CCC[C@H]([NH3+])C2)n[nH]1	c1cc(CN2CCCCC2)n[nH]1	[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=N][C][N][C][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][#Branch1][=N][NH1][Ring1][=N]	[C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=N][NH1][Ring1][N]	3.892452	0.316442	0.9135	0.371758	0.803112	9.721666	0.465208	[ -1, -1 ]	[ 3, 7 ]	[NH3+][C@H]1CCCN(Cc2cc[nH]n2)C1	Cc1cc(C(C)(C)C)[nH]n1	CC(C)C	[NH3+][C@H]1CCCNC1
7.063222	CN(C)c1ccc(/C=C2\C(=O)N(C[C@H]3CCCO3)C(=O)N=C2[O-])cc1	O=C1N=C/C(=C/c2ccccc2)C(=O)N1C[C@H]1CCCO1	[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][/C][=C][\C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Ring1][=C][O-1][C][=C][Ring2][Ring1][=Branch1]	[O][=C][N][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][C@H1][C][C][C][O][Ring1][Branch1]	3.440254	0.445642	1.036	0.386761	0.763283	7.063222	0.132903	[ 6, 11 ]	[ 7, 11 ]	O=C1CC([O-])=NC(=O)N1C[C@H]1CCCO1	CN(C)c1ccc(/C=C2\C(=O)NC(=O)N=C2[O-])cc1	Cc1ccc(N(C)C)cc1	C[C@H]1CCCO1
7.319708	O=C(CN1C(=O)CCC1=O)NCCn1cc(-c2ccoc2)cn1	O=C(CN1C(=O)CCC1=O)NCCn1cc(-c2ccoc2)cn1	[O][=C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][N][C][C][N][C][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][#Branch2]	[O][=C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][N][C][C][N][C][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][#Branch2]	2.594792	0.687202	0.4083	0.309882	0.778431	7.319708	0.164964	[ 2, 12 ]	[ 1, 15 ]	O=CNCCn1cc(-c2ccoc2)cn1	O=C(CN1C(=O)CCC1=O)NCCn1cccn1	CN1C(=O)CCC1=O	c1ccoc1
10.235191	O=S(=O)(/C=C\c1ccccc1)N[C@H](Cn1nccn1)c1ccccc1	O=S(=O)(/C=C\c1ccccc1)N[C@H](Cn1nccn1)c1ccccc1	[O][=S][=Branch1][C][=O][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Branch1][=Branch2][C][N][N][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=S][=Branch1][C][=O][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Branch1][=Branch2][C][N][N][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.01695	0.566586	2.6097	0.579506	0.707463	10.235191	0.529399	[ 4, 11 ]	[ 2, 11 ]	O=[SH](=O)N[C@H](Cn1nccn1)c1ccccc1	NS(=O)(=O)/C=C\c1ccccc1	C=Cc1ccccc1	c1ccc(CCn2nccn2)cc1
6.747839	CCCOC(C)(C)C(=O)Nc1ccc(OCc2ccccc2)cc1	c1ccc(COc2ccccc2)cc1	[C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]	[C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]	1.970307	0.865627	4.4093	0.799918	0.781052	6.747839	0.09348	[ 6, 14 ]	[ 6, 13 ]	O=CNc1ccc(OCc2ccccc2)cc1	CCCOC(C)(C)C(=O)Nc1ccccc1	CCCOC(C)C	OCc1ccccc1
10.404087	COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C[N@@H+]1Cc1ccc(O)cc1	O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccccc1-c1ccccc1	[C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][N@@H1+1][Ring2][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]	[O][=C][Branch2][Ring1][Ring2][N][C@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	4.021069	0.279694	3.2068	0.652638	0.455454	10.404087	0.550511	[ 6, 27 ]	[ 6, 27 ]	COC(=O)[C@@H]1CCC[N@@H+]1Cc1ccc(O)cc1	COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C[NH2+]1	NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1	Cc1ccc(O)cc1
7.494257	CC1CCN(C(=O)CCc2nc(-c3ccccc3Cl)no2)CC1	O=C(CCc1nc(-c2ccccc2)no1)N1CCCCC1	[C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][N][C][C][Ring2][Ring1][=Branch1]	[O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][C][C][Ring1][=Branch1]	2.097996	0.829144	3.5811	0.698482	0.857655	7.494257	0.186782	[ 4, 11 ]	[ 4, 11 ]	O=CCCc1nc(-c2ccccc2Cl)no1	CC1CCN(C(=O)CCc2ncno2)CC1	CC1CCNCC1	Clc1ccccc1
10.312539	Cc1cccc2sc(NC(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc12	O=C(CSc1nc2ccccc2[nH]1)Nc1nc2ccccc2s1	[C][C][=C][C][=C][C][S][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=N][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1]	[O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]	2.406677	0.740949	4.12002	0.764488	0.296378	10.312539	0.539067	[ -1, -1 ]	[ 10, 17 ]	CSc1nc2cc([N+](=O)[O-])ccc2[nH]1	Cc1cccc2sc(NC(=O)CSc3nc4ccccc4[nH]3)nc12	Cc1cccc2sc(NC=O)nc12	O=[NH+][O-]
9.603729	COc1ccc(C[N@H+](C)C[C@H]2CCCO2)cc1Cn1cccn1	c1cc(C[NH2+]C[C@H]2CCCO2)cc(Cn2cccn2)c1	[C][O][C][=C][C][=C][Branch1][=C][C][N@H1+1][Branch1][C][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][#C][C][N][C][=C][C][=N][Ring1][Branch1]	[C][=C][C][Branch1][O][C][NH2+1][C][C@H1][C][C][C][O][Ring1][Branch1][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Ring2]	3.930079	0.305692	1.1337	0.398728	0.832533	9.603729	0.450466	[ 5, 16 ]	[ 6, 17 ]	COc1ccc(C)cc1Cn1cccn1	COc1ccc(C[N@H+](C)C[C@H]2CCCO2)cc1C	C[NH2+]C[C@H]1CCCO1	c1cn[nH]c1
8.81879	CN(C)S(=O)(=O)C[C@H]1CN(c2nc3ccccc3s2)C[C@@H]1O	c1ccc2sc(N3CCCC3)nc2c1	[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C@@H1][Ring1][=C][O]	[C][=C][C][=C][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Ring1][#Branch2][=C][Ring1][=C]	3.407657	0.454955	0.9848	0.38049	0.89749	8.81879	0.352349	[ 5, 9 ]	[ 6, 9 ]	O[C@@H]1CCN(c2nc3ccccc3s2)C1	CN(C)S(=O)(=O)C[C@H]1CNC[C@@H]1O	CN(C)S(C)(=O)=O	c1ccc2scnc2c1
10.469419	O=C(NC1CCCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1	O=C(NC1CCCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1	[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N]	[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]	2.508901	0.711742	3.4897	0.687287	0.793565	10.469419	0.558677	[ 7, 21 ]	[ 7, 16 ]
10.649777	Cc1cc(N2CCC[N@H+](Cc3ccc(O)c(C(=O)[O-])c3)CC2)cc[nH+]1	c1ccc(C[N@H+]2CCCN(c3cc[nH+]cc3)CC2)cc1	[C][C][=C][C][Branch2][Ring1][P][N][C][C][C][N@H1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][=C][C][=NH1+1][Ring2][Ring1][Branch2]	[C][=C][C][=C][Branch2][Ring1][Branch1][C][N@H1+1][C][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2]	5.040882	0	-0.82658	0.158635	0.760158	10.649777	0.581222	[ 3, 9 ]	[ 3, 9 ]	O=C([O-])c1cc(C[N@H+]2CCCNCC2)ccc1O	Cc1cc(N2CCC[N@H+](C)CC2)cc[nH+]1	Cc1cccc[nH+]1	O=C([O-])c1ccccc1O
11.570768	O=C1CCCC[C@@H]2[C@H](N1)[C@@H](c1cccc(F)c1)C[N@H+]2Cc1ccc(F)cc1	O=C1CCCC[C@@H]2[C@H](N1)[C@@H](c1ccccc1)C[N@H+]2Cc1ccccc1	[O][=C][C][C][C][C][C@@H1][C@H1][Branch1][Ring2][N][Ring1][Branch2][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][N@H1+1][Ring1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]	[O][=C][C][C][C][C][C@@H1][C@H1][Branch1][Ring2][N][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N@H1+1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	4.349342	0.185902	2.5745	0.575195	0.854402	11.570768	0.696346	[ 9, 18 ]	[ 9, 18 ]
9.95675	Cc1cccc(C[NH2+]C[C@@]2(O)CCCN(CC(C)(C)C)C2=O)c1	O=C1NCCCC1C[NH2+]Cc1ccccc1	[C][C][=C][C][=C][C][Branch2][Ring1][O][C][NH2+1][C][C@@][Branch1][C][O][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1]	[O][=C][N][C][C][C][C][Ring1][=Branch1][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.781575	0.348122	1.45802	0.43845	0.863108	9.95675	0.494594	[ -1, -1 ]	[ 8, 14 ]	CC(C)(C)CN1CCC[C@H](O)C1=O	Cc1cccc(C[NH2+]C[C@@]2(O)CCCNC2=O)c1	C[NH2+]Cc1cccc(C)c1	CC(C)(C)C
10.558213	Cc1ccc(CNC(=O)[C@@H](C)C2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1	O=C(CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)NCc1ccccc1	[C][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=C]	[O][=C][Branch2][Ring1][=C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][P][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.783105	0.633399	4.93442	0.864234	0.593649	10.558213	0.569777	[ 8, 16 ]	[ 8, 16 ]	CCC1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1	Cc1ccc(CNC(=O)[C@@H](C)C2CCN(C=O)CC2)cc1	Cc1ccc(CNC=O)cc1	Clc1ccc2[nH]ccc2c1
10.889321	N#Cc1cccc(C[N@@H+]2CCOC[C@H]2c2nc(-c3cccnc3)c[nH]2)c1	c1ccc(C[N@@H+]2CCOC[C@H]2c2nc(-c3cccnc3)c[nH]2)cc1	[N][#C][C][=C][C][=C][C][Branch2][Ring1][O][C][N@@H1+1][C][C][O][C][C@H1][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][NH1][Ring1][O][=C][Ring2][Ring1][Branch2]	[C][=C][C][=C][Branch2][Ring1][O][C][N@@H1+1][C][C][O][C][C@H1][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][NH1][Ring1][O][C][=C][Ring2][Ring1][Branch2]	4.432715	0.162081	1.49978	0.443564	0.750333	10.889321	0.611165	[ 6, 16 ]	[ 7, 13 ]	c1cncc(-c2c[nH]c([C@@H]3COCC[NH2+]3)n2)c1	N#Cc1cccc(C[NH+]2CCOCC2)c1	Cc1cccc(C#N)c1	c1cncc(-c2c[nH]cn2)c1
10.206754	Cc1ccc(C[N@@H+]2CCC(F)(F)[C@]3(CCN(c4ccccn4)C3)C2)o1	c1ccc(N2CC[C@]3(CCC[N@@H+](Cc4ccco4)C3)C2)nc1	[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][N@@H1+1][C][C][C][Branch1][C][F][Branch1][C][F][C@][Branch1][P][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O][C][Ring2][Ring1][C][O][Ring2][Ring1][Branch2]	[C][=C][C][=C][Branch2][Ring1][N][N][C][C][C@][Branch2][Ring1][C][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][C][Ring1][S][N][=C][Ring2][Ring1][=Branch1]	4.960393	0.011316	2.30362	0.542018	0.924199	10.206754	0.525844	[ 4, 15 ]	[ 5, 15 ]	FC1(F)CC[NH2+]C[C@@]12CCN(c1ccccn1)C2	Cc1ccc(C[N@@H+]2CCC(F)(F)[C@]3(CCNC3)C2)o1	Cc1ccc(C)o1	c1ccncc1
10.670638	Cc1nonc1CC(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@@]2(CCCCC(=O)N2)C1	O=C1CCCC[C@]2(CN(C(=O)Cc3cnon3)C[C@@H]2c2ccccc2)N1	[C][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@][Branch1][N][C][C][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring2][Ring1][Ring2]	[O][=C][C][C][C][C][C@][Branch2][Ring1][=N][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=N][O][N][=Ring1][Branch1][C][C@@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2]	4.353348	0.184758	2.25372	0.535906	0.847851	10.670638	0.58383	[ 8, 11 ]	[ 8, 11 ]	O=C1CCCC[C@]2(CNC[C@@H]2c2cc(F)cc(F)c2)N1	Cc1nonc1CC(=O)N1CC[C@@]2(CCCCC(=O)N2)C1	Cc1nonc1CC=O	Fc1cccc(F)c1
7.409346	CC(=O)Nc1cc2c(cc1NC(=O)Cn1nnc(-c3ccc(C)o3)n1)OCCO2	O=C(Cn1nnc(-c2ccco2)n1)Nc1ccc2c(c1)OCCO2	[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][Ring1][O][O][C][C][O][Ring2][Ring1][#Branch1]	[O][=C][Branch2][Ring1][C][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]	2.602349	0.685043	1.60982	0.457042	0.66211	7.409346	0.176168	[ 9, 17 ]	[ 9, 17 ]	Cc1ccc(-c2nnn(CC(N)=O)n2)o1	CC(=O)Nc1cc2c(cc1NC(=O)Cn1ncnn1)OCCO2	CC(=O)Nc1ccc2c(c1)OCCO2	Cc1ccco1
11.613869	Cc1ccc2[nH]c(CNC(=O)c3ccc(F)cc3)cc2c1	O=C(NCc1cc2ccccc2[nH]1)c1ccccc1	[C][C][=C][C][=C][NH1][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2]	[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]	1.910813	0.882625	3.54542	0.694112	0.757886	11.613869	0.701734	[ -1, -1 ]	[ 6, 10 ]	CNC(=O)c1ccc(F)cc1	Cc1ccc2[nH]c(CNC=O)cc2c1	Cc1ccc2[nH]ccc2c1	Fc1ccccc1
8.632155	Cc1ccccc1NC(=O)CCN1CC[NH+](C/C=C\c2ccccc2)CC1	O=C(CCN1CC[NH+](C/C=C\c2ccccc2)CC1)Nc1ccccc1	[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][C][NH1+1][Branch1][N][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]	[O][=C][Branch2][Ring1][Branch2][C][C][N][C][C][NH1+1][Branch1][N][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.03992	0.560023	2.23752	0.533922	0.790591	8.632155	0.329019	[ 6, 17 ]	[ 9, 15 ]	CCN1CC[NH+](C/C=C\c2ccccc2)CC1	Cc1ccccc1NC(=O)CCN1CC[NH2+]CC1	Cc1ccccc1NC=O	C/C=C\c1ccccc1
7.523336	CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1	O=C1CCCC2=C1[C@H](c1ccccc1)C(C(=O)Nc1ccccc1)=CN2	[C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C@@H1][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][C][N][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]	[O][=C][C][C][C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][Branch1]	2.736565	0.646696	4.7005	0.835584	0.691951	7.523336	0.190417	[ 6, 10 ]	[ 6, 8 ]	COc1ccccc1NC(=O)C1=C(C)NC2=C(C1)C(=O)CCC2	CCOc1ccc([C@@H]2C=C(C)NC3=C2C(=O)CCC3)cc1	CCOc1ccccc1	COc1ccccc1NC=O
9.0804	C[NH+](C)CCNC(=O)/C=C/c1ccccc1Cl	c1ccccc1	[C][NH1+1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]	[C][=C][C][=C][C][=C][Ring1][=Branch1]	3.170472	0.522722	0.6139	0.335063	0.741321	9.0804	0.38505	[ -1, -1 ]	[ 3, 9 ]	CNC(=O)/C=C/c1ccccc1Cl	C=CC(=O)NCC[NH+](C)C	C[NH+](C)C	Clc1ccccc1
8.024726	COc1ccc(Cl)cc1S(=O)(=O)NCC1CC[NH+](C(C)C)CC1	O=S(=O)(NCC1CC[NH2+]CC1)c1ccccc1	[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2]	[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.336069	0.475409	1.3302	0.422795	0.803261	8.024726	0.253091	[ -1, -1 ]	[ 8, 13 ]	CC(C)[NH+]1CCC(CN[SH](=O)=O)CC1	CNS(=O)(=O)c1cc(Cl)ccc1OC	COc1ccc(Cl)cc1	CC(C)[NH+]1CCCCC1
7.54149	CCOc1ccc2nc(N3CCOCC3)sc2c1	c1ccc2sc(N3CCOCC3)nc2c1	[C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][Ring1][O][=C][Ring1][#C]	[C][=C][C][=C][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C]	2.010909	0.854026	2.5316	0.56994	0.852974	7.54149	0.192686	[ -1, -1 ]	[ 2, 8 ]
6.974845	Cc1ccc(NC(=O)c2c(Br)cnn2C)c([N+](=O)[O-])c1	O=C(Nc1ccccc1)c1ccn[nH]1	[C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1]	2.277193	0.777945	2.65152	0.584628	0.687533	6.974845	0.121856	[ -1, -1 ]	[ 5, 15 ]	Cc1ccc(N)c([N+](=O)[O-])c1	Cc1ccc(NC(=O)c2c(Br)cnn2C)cc1	Cn1ncc(Br)c1C=O	O=[NH+][O-]
6.349076	Cc1cc(N2CCN(C(=O)c3cc(C4CC4)nc4c3c(C)nn4C)CC2)nc2ccccc12	O=C(c1cc(C2CC2)nc2[nH]ncc12)N1CCN(c2ccc3ccccc3n2)CC1	[C][C][=C][C][Branch2][Ring2][=Branch2][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][S][Ring1][=Branch1]	[O][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][NH1][N][=C][C][Ring1][N][=Ring1][Branch1][N][C][C][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring1][S]	2.50749	0.712146	3.97314	0.746498	0.482215	6.349076	0.043635	[ 3, 9 ]	[ 3, 9 ]	Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCNCC3)c12	Cc1cc(N2CCN(C=O)CC2)nc2ccccc12	Cc1ccnc2ccccc12	Cc1nn(C)c2nc(C3CC3)ccc12
10.425821	COC[C@H](C)NC(=O)C[NH+]1CCC(c2cc(Nc3ccc(F)cn3)cc(C)n2)CC1	c1ccc(Nc2ccnc(C3CC[NH2+]CC3)c2)nc1	[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][C][Branch1][C][C][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1]	[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=N][C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][Ring1]	4.087015	0.260853	1.58112	0.453527	0.60895	10.425821	0.553228	[ 5, 15 ]	[ 8, 12 ]	Cc1cc(Nc2ccc(F)cn2)cc(C2CC[NH2+]CC2)n1	COC[C@H](C)NC(=O)C[NH+]1CCCCC1	COC[C@H](C)NC(C)=O	Cc1cc(Nc2ccc(F)cn2)ccn1
6.658439	COCCc1noc([C@@H](C)NC(=O)CC[NH+]2CCCCCCC2)n1	O=C(CC[NH+]1CCCCCCC1)NCc1ncno1	[C][O][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Ring2]	[O][=C][Branch1][=N][C][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2][N][C][C][=N][C][=N][O][Ring1][Branch1]	4.086054	0.261127	0.6748	0.342522	0.727637	6.658439	0.082305	[ 7, 13 ]	[ 7, 14 ]	CCNC(=O)CC[NH+]1CCCCCCC1	CCC(=O)N[C@H](C)c1nc(CCOC)no1	COCCc1ncon1	C1CCC[NH2+]CCC1
11.465176	COc1ccccc1C[N@@H+]1Cc2ccnn2[C@H](CC[NH+]2CCCC2)C1	c1ccc(C[N@@H+]2Cc3ccnn3[C@H](CC[NH+]3CCCC3)C2)cc1	[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N@@H1+1][C][C][=C][C][=N][N][Ring1][Branch1][C@H1][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][S]	[C][=C][C][=C][Branch2][Ring1][#Branch2][C][N@@H1+1][C][C][=C][C][=N][N][Ring1][Branch1][C@H1][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1]	5.317371	0	0.1003	0.272158	0.781215	11.465176	0.683147	[ 8, 17 ]	[ 7, 16 ]	C[N@@H+]1Cc2ccnn2[C@H](CC[NH+]2CCCC2)C1	COc1ccccc1C[N@H+]1CCn2nccc2C1	COc1ccccc1	CC[NH+]1CCCC1
8.922046	CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@@H]2C1=C(C)C	C=C1[C@H]2CC[C@@H]1[C@H]1C(=O)N(NC(=O)COc3ccccc3)C(=O)[C@@H]12	[C][C][C@H1][Branch1][=C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@H1][C][C][C@@H1][Ring1][Branch2][C][Ring1][Branch1][=C][Branch1][C][C][C]	[C][=C][C@H1][C][C][C@@H1][Ring1][Branch1][C@H1][C][=Branch1][C][=O][N][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][C][Ring2][Ring1][=Branch1]	4.810368	0.054181	4.1594	0.769311	0.539076	8.922046	0.365256	[ 3, 14 ]	[ 3, 14 ]	CC[C@H](O)C(=O)NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@@H]2C1=C(C)C	CC[C@H](Oc1cc(Cl)ccc1Cl)C(N)=O	Clc1ccc(Cl)cc1	CC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)NC(=O)[C@@H]12
10.282646	CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CC[NH2+]CC3)c2CO1	c1ccc(CSc2cc3c(c(N4CC[NH2+]CC4)n2)COCC3)cc1	[C][C][Branch1][C][C][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C][O][Ring2][Ring1][O]	[C][=C][C][=C][Branch2][Ring1][=N][C][S][C][=C][C][=C][Branch1][#C][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring1][N][C][O][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2]	3.475551	0.435557	2.48028	0.563655	0.80597	10.282646	0.535331	[ 8, 18 ]	[ 8, 18 ]	CC1(C)Cc2c(C#N)cnc(N3CC[NH2+]CC3)c2CO1	CC1(C)Cc2c(cnc(SCc3ccccc3)c2C#N)CO1	SCc1ccccc1	C1C[NH2+]CCN1
7.875062	COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	O=C(Nc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1	[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.522705	0.707799	3.0486	0.633262	0.545365	7.875062	0.234383	[ 10, 18 ]	[ 10, 18 ]	NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1	COc1ccc([N+](=O)[O-])cc1	O=[SH](=O)c1ccc(Cl)cc1
7.216419	Cn1c(C[NH+]2CCN(CCS(C)(=O)=O)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1	C1CC(c2nnc(C[NH+]3CCNCC3)[nH]2)C1	[C][N][C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][N][=N][N][=C][Ring2][Ring1][C][C@H1][C][C@@H1][Branch1][C][NH3+1][C][Ring1][Branch1]	[C][C][C][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][NH1][Ring1][N][C][Ring1][S]	4.422725	0.164936	-2.9519	0	0.566304	7.216419	0.152052	[ 2, 7 ]	[ 7, 18 ]	Cn1c(C[NH+]2CCNCC2)nnc1[C@H]1C[C@@H]([NH3+])C1	Cn1cnnc1C[NH+]1CCN(CCS(C)(=O)=O)CC1	CCS(C)(=O)=O	[NH3+]C1CCC1
10.487985	CCCC(=O)C1CC[NH+](Cc2cc(C)n[nH]2)CC1	c1cc(C[NH+]2CCCCC2)[nH]n1	[C][C][C][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][N][C][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][C][Ring1][=N]	[C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][NH1][N][=Ring1][N]	4.2774	0.206457	0.88222	0.367927	0.814929	10.487985	0.560998	[ -1, -1 ]	[ 4, 9 ]	Cc1cc(C[NH+]2CCCCC2)[nH]n1	CCCC(=O)C1CC[NH+](C)CC1	CCCC=O	Cc1cc[nH]n1
9.207775	Cc1c[nH]c([C@H]2CCCN(C(=O)C(C)(C)c3ccc(F)cc3)C2)[nH+]1	O=C(Cc1ccccc1)N1CCC[C@H](c2[nH]cc[nH+]2)C1	[C][C][=C][NH1][C][Branch2][Ring2][Ring1][C@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=NH1+1][Ring2][Ring1][#Branch1]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][Branch2][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][O]	3.730045	0.362844	2.96012	0.622425	0.924059	9.207775	0.400972	[ 4, 11 ]	[ 4, 11 ]	CC(C)(C(=O)N1CCCCC1)c1ccc(F)cc1	Cc1c[nH]c([C@H]2CCCN(C=O)C2)[nH+]1	Cc1c[nH]c[nH+]1	CC(C)c1ccc(F)cc1
8.157713	Cc1nn(C)cc1C(=O)NC[C@@]1(O)CCN(c2ncccn2)C1	O=C(NCC1CCN(c2ncccn2)C1)c1cn[nH]c1	[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N]	[O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O][C][C][=N][NH1][C][=Ring1][Branch1]	3.162107	0.525112	-0.11028	0.246367	0.816912	8.157713	0.269714	[ 6, 15 ]	[ 8, 15 ]	NC[C@@]1(O)CCN(c2ncccn2)C1	Cc1nn(C)cc1C(=O)NC[C@@]1(O)CCNC1	Cc1nn(C)cc1C=O	c1cncnc1
8.980176	O=C(c1cnoc1-c1ccccc1)N1CCN2C(=O)OC[C@@H]2C1	O=C(c1cnoc1-c1ccccc1)N1CCN2C(=O)OC[C@@H]2C1	[O][=C][Branch1][S][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2]	[O][=C][Branch1][S][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2]	2.993707	0.573227	1.6182	0.458068	0.841848	8.980176	0.372522	[ 6, 12 ]	[ 6, 12 ]	O=C(c1cnoc1)N1CCN2C(=O)OC[C@@H]2C1	O=Cc1cnoc1-c1ccccc1	c1ccccc1	O=C1OC[C@@H]2CNCCN12
6.930629	CCOC(=O)c1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1	O=C(Nc1ccccc1)N1CCN(c2ncccn2)CC1	[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]	1.971266	0.865352	2.0074	0.505737	0.844341	6.930629	0.116329	[ 8, 15 ]	[ 8, 15 ]	NC(=O)N1CCN(c2ncccn2)CC1	CCOC(=O)c1ccc(NC(=O)N2CCNCC2)cc1	CCOC(=O)c1ccccc1	c1cncnc1
8.759455	Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)cc1	O=C1[C@H]2C[C@H]3C=C[C@]2(CN1c1ccccc1)O3	[C][C][=C][C][=C][Branch2][Ring1][O][N][C][C@@][C][=C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#Branch2][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2]	[O][=C][C@H1][C][C@H1][C][=C][C@][Ring1][=Branch1][Branch1][=N][C][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N]	5.074296	0	0.03132	0.26371	0.718563	8.759455	0.344932	[ -1, -1 ]	[ 4, 12 ]	O=C([O-])[C@@H]1[C@H]2C=C[C@]3(CNC(=O)[C@@H]13)O2	Cc1ccc(N2C[C@]34C=C[C@H](C[C@@H]3C2=O)O4)cc1	Cc1ccccc1	O=C[O-]

11.446932

Cc1cccc(C[C@H]2COCC[N@H+](Cc3ccc(O)cc3)C2)n1

c1ccc(C[N@H+]2CCOC[C@H](Cc3ccccn3)C2)cc1

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

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

4.158371

0.240465

1.36962

0.427623

0.896124

11.446932

0.680867

[ 5, 13 ]

[ 6, 12 ]

Oc1ccc(C[N@@H+]2CCCOCC2)cc1

Cc1cccc(C[C@@H]2C[NH2+]CCOC2)n1

Cc1cccc(C)n1

Cc1ccc(O)cc1

7.172993

COc1ccc(-c2nn3c(C(C)C)nnc3s2)cc1

c1ccc(-c2nn3cnnc3s2)cc1

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

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

2.223564

0.793267

2.9848

0.625448

0.736469

7.172993

0.146624

[ -1, -1 ]

[ 5, 9 ]

CC(C)c1nnc2scnn12

COc1ccc(-c2nn3cnnc3s2)cc1

COc1ccccc1

CCC

6.927458

CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC

O=C(C1=CC(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1)c1ccco1

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

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

3.895514

0.315567

2.26892

0.537768

0.457433

6.927458

0.115932

[ 7, 23 ]

[ 7, 9 ]

Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)C2)o1

CCCOc1ccc([C@H]2C=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC

CCCOc1ccccc1OC

Cc1ccc(C=O)o1

9.843591

CC(=O)N/C(=C/c1ccccc1)C(=O)Nc1cccc(C(N)=O)c1

O=C(C=Cc1ccccc1)Nc1ccccc1

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

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

1.974797

0.864344

1.9012

0.49273

0.732428

9.843591

0.480449

[ 4, 14 ]

6.190635

O=C(Nc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1

O=C(Nc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2ccccc2)CC1

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

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

2.203724

0.798936

3.2439

0.657182

0.474106

6.190635

0.023829

[ 1, 18 ]

[ 11, 18 ]

O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC1

O=C(Nc1nc2ccccc2s1)C1CCN([SH](=O)=O)CC1

O=CNc1nc2ccccc2s1

O=[N+]([O-])c1ccccc1

8.546032

COc1ccccc1NS(=O)(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C[C@H]3C=C2C)ccc1Cl

O=C1[C@H]2[C@H](C(=O)N1c1cccc(S(=O)(=O)Nc3ccccc3)c1)[C@H]1C=C[C@@H]2C1

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

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

4.274282

0.207348

3.851

0.731538

0.526697

8.546032

0.318254

[ 11, 14 ]

[ 8, 14 ]

CC1=C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)c([SH](=O)=O)c3)C(=O)[C@@H]12

COc1ccccc1NS(=O)(=O)c1ccccc1Cl

COc1ccccc1N

CC1=C[C@@H]2C[C@H]1[C@H]1C(=O)NC(=O)[C@@H]12

11.196453

CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCO4)[NH+]3CCCC3)ccc21

O=C(NC[C@H](c1ccc2c(c1)CCN2)[NH+]1CCCC1)C(=O)Nc1ccc2c(c1)OCO2

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

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

3.878687

0.320375

0.8823

0.367936

0.60525

11.196453

0.649557

[ 6, 14 ]

[ 6, 11 ]

O=C(NCC[NH+]1CCCC1)C(=O)Nc1ccc2c(c1)OCO2

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

CN1CCc2ccccc21

O=CNc1ccc2c(c1)OCO2

9.029448

O=C(C[NH2+]CCN1CCCC1)Nc1ccc(OC(F)(F)F)cc1

O=C(C[NH2+]CCN1CCCC1)Nc1ccccc1

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

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

2.914153

0.595956

1.1829

0.404753

0.737513

9.029448

0.378681

[ 4, 11 ]

[ 2, 15 ]

CC(=O)Nc1ccc(OC(F)(F)F)cc1

O=C(C[NH2+]CCN1CCCC1)Nc1ccccc1

[NH3+]CCN1CCCC1

OC(F)(F)F

10.179432

CCOC(=O)c1n[nH]c([C@H](CC(C)C)[NH2+]Cc2ccc(F)c(C)c2)n1

c1ccc(C[NH2+]Cc2ncn[nH]2)cc1

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

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

3.900447

0.314158

2.27972

0.53909

0.716231

10.179432

0.522429

[ 8, 14 ]

Cc1cc(C[NH2+]CCC(C)C)ccc1F

CCOC(=O)c1n[nH]c([C@@H]([NH3+])CC(C)C)n1

CCOC(=O)c1nc[nH]n1

Cc1ccc(F)c(C)c1

8.919905

Cc1ccc(C)c(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1

O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc2c(c1)OCO2

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

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

2.130255

0.819927

4.05864

0.75697

0.46761

8.919905

0.364988

[ 8, 20 ]

O=C(COC(=O)c1ccccc1)Nc1ccc2c(c1)OCO2

Cc1ccc(C)c(C(=O)c2ccccc2C(=O)OCC=O)c1

Cc1ccc(C)c(C=O)c1

Nc1ccc2c(c1)OCO2

10.511847

CCOc1ccc2nc(C[N@H+]3CCO[C@@H](C[NH3+])C3)ccc2c1

c1ccc2nc(C[NH+]3CCOCC3)ccc2c1

[C][C][O][C][=C][C][=C][N][=C][Branch1][=C][C][N@H1+1][C][C][O][C@@H1][Branch1][Ring1][C][NH3+1][C][Ring1][Branch2][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1]

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

4.55877

0.126066

-0.3409

0.218121

0.794188

10.511847

0.563981

[ -1, -1 ]

[ 2, 9 ]

12.121322

Fc1cccc(C[N@H+]2C[C@H](c3ccccc3)[C@@H](c3cc[nH]n3)C2)c1

c1ccc(C[N@H+]2C[C@H](c3ccccc3)[C@@H](c3cc[nH]n3)C2)cc1

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

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

4.473784

0.150347

2.5149

0.567895

0.76016

12.121322

0.765165

[ 5, 9 ]

[ 9, 16 ]

7.291114

CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1

O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccncc1

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

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

2.456916

0.726596

3.2871

0.662473

0.872141

7.291114

0.161389

[ 7, 14 ]

O=C(Nc1ccc([SH](=O)=O)cc1)c1ccncc1

CC[C@H]1CCCCN1S(=O)(=O)c1ccccc1

CC[C@H]1CCCCN1

NC(=O)c1ccncc1

11.916555

C[NH+](C)Cc1csc(C[N@@H+]2CCO[C@H](CCc3ccccc3)C2)c1

c1ccc(CC[C@@H]2C[N@H+](Cc3cccs3)CCO2)cc1

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

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

4.896935

0.029447

0.8091

0.358971

0.759292

11.916555

0.739569

[ 7, 13 ]

C[N@@H+]1CCO[C@H](CCc2ccccc2)C1

C[NH+](C)Cc1csc(C[NH+]2CCOCC2)c1

C[NH+](C)Cc1ccsc1

CCc1ccccc1

8.396838

CC(C)[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccco2)SC1=S

O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1CCS(=O)(=O)C1

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

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

3.549799

0.414343

1.8087

0.481401

0.564238

8.396838

0.299605

[ 3, 17 ]

[ 6, 13 ]

CC(C)[C@H](C(N)=O)N1C(=O)/C(=C/c2ccco2)SC1=S

CC(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1

O=S1(=O)CCCC1

O=C1NC(=S)S/C1=C\c1ccco1

8.992643

CCN(CC)C(=O)C[C@@H]1Cn2ncc(-c3ccc(Cl)cc3)c2NC1=O

O=C1CCn2ncc(-c3ccccc3)c2N1

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

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

3.330828

0.476906

3.0303

0.63102

0.890711

8.992643

0.37408

[ 6, 13 ]

[ 7, 13 ]

O=C1CCn2ncc(-c3ccc(Cl)cc3)c2N1

CCN(CC)C(=O)C[C@@H]1Cn2nccc2NC1=O

CCN(CC)C(C)=O

Clc1ccccc1

7.831316

COc1ccc(CC(=O)N2CCCCC2)cc1OC

O=C(Cc1ccccc1)N1CCCCC1

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

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

1.652657

0.956384

2.2588

0.536528

0.836089

7.831316

0.228915

[ -1, -1 ]

[ 5, 8 ]

CC(=O)N1CCCCC1

COc1ccc(CC=O)cc1OC

COc1ccccc1OC

C1CCNCC1

9.149779

O=C(NCc1cc(-c2ccc(F)cc2)no1)N1CCC[C@H]1CO

O=C(NCc1cc(-c2ccccc2)no1)N1CCCC1

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

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

2.697966

0.657724

2.147

0.522835

0.90488

9.149779

0.393722

[ 6, 15 ]

O=C(NCc1ccno1)N1CCC[C@H]1CO

O=CNCc1cc(-c2ccc(F)cc2)no1

Fc1ccccc1

OC[C@@H]1CCCN1

7.158084

CC1=Nn2c(nnc2C(F)(F)Cl)S/C1=C/c1cnn(C)c1C

C1=Nn2cnnc2S/C1=C/c1cn[nH]c1

[C][C][=N][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][Cl][S][/C][Ring1][=N][=C][/C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C]

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

3.463708

0.438941

2.97892

0.624727

0.785732

7.158084

0.14476

[ -1, -1 ]

[ 7, 13 ]

CC1=Nn2cnnc2S/C1=C/c1cnn(C)c1C

CC1=Nn2c(nnc2C(F)(F)Cl)SC1

FC(F)Cl

Cc1cnn(C)c1C

8.699086

CC(C)c1[nH+]ccn1-c1cccc(C2CC[NH2+]CC2)n1

c1cc(C2CC[NH2+]CC2)nc(-n2cc[nH+]c2)c1

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

[C][=C][C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][C][Branch1][Branch2][N][C][=C][NH1+1][=C][Ring1][Branch1][=C][Ring1][P]

4.658737

0.097504

1.2506

0.413045

0.897986

8.699086

0.337386

[ 7, 12 ]

c1ccc(C2CC[NH2+]CC2)nc1

CC(C)c1[nH+]ccn1-c1ccccn1

CC(C)c1[nH]cc[nH+]1

C1CC[NH2+]CC1

6.855702

CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1

O=C(Nc1nncs1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1

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

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

2.878768

0.606066

2.751

0.596812

0.572778

6.855702

0.106963

[ 9, 14 ]

[ 7, 14 ]

O=C[C@H]1CCCN(S(=O)(=O)c2cccs2)C1

CCSc1nnc(NC(=O)[C@H]2CCCNC2)s1

CCSc1nnc(N)s1

O=[SH](=O)c1cccs1

10.873196

O=C(c1ccco1)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12

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

4.461247

0.15393

2.2564

0.536234

0.514244

10.873196

0.60915

[ 6, 11 ]

9.527445

CCc1ccc(O[C@H](CC)C(=O)Nc2cc(C)ccc2C)cc1

O=C(COc1ccccc1)Nc1ccccc1

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

2.257487

0.783575

4.66194

0.830861

0.842163

9.527445

0.440931

[ 6, 12 ]

CCCC(=O)Nc1cc(C)ccc1C

CCc1ccc(O[C@H](CC)C(N)=O)cc1

CCc1ccc(O)cc1

Cc1ccc(C)cc1

10.515842

CC1CCC(NC(=O)C[NH+]2CCC(O)(c3cccnc3)CC2)CC1

O=C(C[NH+]1CCC(c2cccnc2)CC1)NC1CCCCC1

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

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

3.585143

0.404245

0.6428

0.338603

0.758128

10.515842

0.56448

[ 4, 13 ]

[ 7, 13 ]

C[NH+]1CCC(O)(c2cccnc2)CC1

CC1CCC(NC(=O)C[NH+]2CCC(O)CC2)CC1

CC1CCC(NC=O)CC1

c1ccncc1

10.696247

CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCOC

c1ccc(CCNCc2ccccc2)cc1

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

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

2.578571

0.691837

3.3283

0.667519

0.588863

10.696247

0.587031

[ 6, 13 ]

[ 5, 21 ]

CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOC

CCCC(=O)N(CCc1ccccc1)Cc1ccc(F)cc1

Cc1ccc(F)cc1

COCCNC=O

6.17189

CC[C@]12C=CC[N@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32

C1=CC2CC[C@@H]3Nc4ccccc4[C@]34CC[N@H+](C1)[C@H]24

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

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

5.727564

0

0.2242

0.287333

0.494091

6.17189

0.021486

[ -1, -1 ]

[ 22, 27 ]

CC[C@]12C=CC[N@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@H](O)[C@@H]1OC(C)=O)[C@H]32

CC[C@]12C=CC[N@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)C1)[C@H]32

COC=O

CC(=O)O

10.710781

CC[N@@H+]1CCC[C@H]1CN(Cc1ccc(O)cc1)C(=O)c1[nH+]cc2c(F)cccn12

O=C(c1[nH+]cc2ccccn12)N(Cc1ccccc1)C[C@@H]1CCC[NH2+]1

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

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

4.879097

0.034544

1.3077

0.420039

0.657709

10.710781

0.588848

[ 6, 8 ]

[ 7, 18 ]

O=C(NCc1ccc(O)cc1)c1[nH+]cc2c(F)cccn12

CC[N@@H+]1CCC[C@H]1CN(C=O)Cc1ccc(O)cc1

CC[N@@H+]1CCC[C@H]1C

Fc1cccn2c[nH+]cc12

8.167637

Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1

O=C1C=C(C(=O)c2cnc3ccccn23)[C@@H](c2ccccc2)N1

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

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

3.683013

0.376282

2.40902

0.554927

0.538344

8.167637

0.270955

[ 9, 17 ]

[ 11, 24 ]

C[NH+](C)CCCN1C(=O)C(O)=C[C@H]1c1ccc(Cl)cc1

Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)C1

Cc1nc2ccccn2c1C=O

Clc1ccccc1

7.273611

COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(OC)c1

S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1

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

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

3.587586

0.403547

3.4165

0.678322

0.449598

7.273611

0.159201

[ 5, 10 ]

[ 10, 17 ]

COC(=O)CCN1C(=S)NC[C@@H]1c1cccn1-c1cccc(OC)c1

COC(=O)CCN1C[C@H](c2ccccn2)NC1=S

c1ccncc1

COc1cccc(-n2cccc2)c1

10.504742

O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccncc1C(F)(F)F

O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccncc1

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

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

2.625499

0.678429

3.4992

0.688451

0.922491

10.504742

0.563093

[ 7, 14 ]

O=C(N[C@@H]1CCCNC1)c1ccncc1C(F)(F)F

O=CN[C@@H]1CCCN(c2ccccc2)C1

c1ccccc1

FC(F)(F)c1cccnc1

7.95931

CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1

O=C(CSCc1ccccc1)NCCc1ccccc1

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

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

2.647351

0.672185

4.1691

0.770499

0.629545

7.95931

0.244914

[ 6, 7 ]

[ 6, 17 ]

O=C(CSCc1ccc(Cl)cc1)NCCc1ccccc1

CCNC(=O)[C@H](C)N(C=O)CCc1ccccc1

CCNC(=O)CC

CSCc1ccc(Cl)cc1

7.939582

Cc1ncnc(N2CCN(C(=O)CSCc3ccccc3)CC2)c1F

O=C(CSCc1ccccc1)N1CCN(c2ccncn2)CC1

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

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

2.300299

0.771343

2.50612

0.56682

0.819995

7.939582

0.242448

[ 5, 12 ]

[ 5, 11 ]

O=C(CSCc1ccccc1)N1CCNCC1

Cc1ncnc(N2CCN(C=O)CC2)c1F

Cc1ncncc1F

CSCc1ccccc1

10.805571

c1ccc(CNC(NCc2ccccc2)=[NH+]Cc2ccccc2)cc1

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

2.445883

0.729748

2.2028

0.529669

0.478818

10.805571

0.600696

[ 3, 8 ]

[ 5, 14 ]

8.116842

O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)NCC[NH+]1CCOCC1

O=C(CC[C@@H]1C=Nc2ccccc2C(=O)N1)NCC[NH+]1CCOCC1

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

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

4.312938

0.196303

-0.8019

0.161658

0.532352

8.116842

0.264605

[ 3, 19 ]

CCC(=O)NCC[NH+]1CCOCC1

CCNC(=O)CC[C@H]1NC(=O)c2ccccc2N=C1O

O=C1NCC(O)=Nc2ccccc21

C1COCC[NH2+]1

10.931026

CCCn1ccnc1C[N@@H+]1CC[C@@H]1c1ccc(F)cc1

c1ccc([C@H]2CC[N@H+]2Cc2ncc[nH]2)cc1

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

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

4.16877

0.237494

1.9621

0.500189

0.884485

10.931026

0.616378

[ -1, -1 ]

[ 7, 12 ]

C[N@@H+]1CC[C@@H]1c1ccc(F)cc1

CCCn1ccnc1C[NH+]1CCC1

CCCn1ccnc1

Fc1ccccc1

8.74159

COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)cc1Cl

O=C(C1=CC(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1)c1ccccc1

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

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

3.930505

0.30557

2.2936

0.54079

0.57016

8.74159

0.342699

[ 5, 15 ]

[ 7, 13 ]

O=C1C(O)=C[C@H](c2cccs2)N1CCC[NH+]1CCOCC1

COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccs2)cc1Cl

COc1ccc(C=O)cc1Cl

CCC[NH+]1CCOCC1

7.290236

CC[C@H](C)n1nc(C)cc1NC(=O)c1cnc(SC)nc1

O=C(Nc1ccn[nH]1)c1cncnc1

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

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

3.072395

0.550744

2.92672

0.618334

0.678953

7.290236

0.16128

[ -1, -1 ]

[ 3, 10 ]

CSc1ncc(C(=O)Nc2cc(C)n[nH]2)cn1

CC[C@H](C)n1nc(C)cc1N

CCCC

CSc1ncc(C=O)cn1

6.122644

CCOc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3ccc(OC)cc3)n2)cc1

O=C(Nc1ccccc1)c1nc(-c2ccccc2)n(-c2ccccc2)n1

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

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

2.070325

0.83705

4.733

0.839565

0.456707

6.122644

0.015331

[ 6, 20 ]

[ 9, 12 ]

COc1ccc(-n2ncnc2-c2ccc(F)cc2)cc1

CCOc1ccc(NC(=O)c2ncn(-c3ccc(OC)cc3)n2)cc1

CCOc1ccc(NC=O)cc1

Fc1ccccc1

7.972946

CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nnc1-c1ccco1

O=C(CSc1nnc(-c2ccco2)[nH]1)Nc1ccccc1N1CCOCC1

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

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

2.503529

0.713277

4.1442

0.767449

0.507799

7.972946

0.246618

[ 3, 18 ]

[ 5, 18 ]

O=CNc1cc(C(F)(F)F)ccc1N1CCOCC1

CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccco1

CCn1c(SC)nnc1-c1ccco1

C1COCCN1

11.82337

CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1ccc(F)cc1

O=C(Cc1ccccc1)N(CCc1ccccc1)Cc1ccccc1

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

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

2.573293

0.693345

4.06272

0.75747

0.599746

11.82337

0.727921

[ 11, 20 ]

Cc1cccc(CNC(=O)Cc2ccc(F)cc2)c1

CNC(=O)[C@@H](Cc1ccccc1)NCc1cccc(C)c1

CNC(=O)CCc1ccccc1

O=CCc1ccc(F)cc1

9.721666

CC(C)(C)c1cc(CN2CCC[C@H]([NH3+])C2)n[nH]1

c1cc(CN2CCCCC2)n[nH]1

[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=N][C][N][C][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][#Branch1][=N][NH1][Ring1][=N]

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

3.892452

0.316442

0.9135

0.371758

0.803112

9.721666

0.465208

[ -1, -1 ]

[ 3, 7 ]

[NH3+][C@H]1CCCN(Cc2cc[nH]n2)C1

Cc1cc(C(C)(C)C)[nH]n1

CC(C)C

[NH3+][C@H]1CCCNC1

7.063222

CN(C)c1ccc(/C=C2\C(=O)N(C[C@H]3CCCO3)C(=O)N=C2[O-])cc1

O=C1N=C/C(=C/c2ccccc2)C(=O)N1C[C@H]1CCCO1

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

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

3.440254

0.445642

1.036

0.386761

0.763283

7.063222

0.132903

[ 6, 11 ]

[ 7, 11 ]

O=C1CC([O-])=NC(=O)N1C[C@H]1CCCO1

CN(C)c1ccc(/C=C2\C(=O)NC(=O)N=C2[O-])cc1

Cc1ccc(N(C)C)cc1

C[C@H]1CCCO1

7.319708

O=C(CN1C(=O)CCC1=O)NCCn1cc(-c2ccoc2)cn1

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

2.594792

0.687202

0.4083

0.309882

0.778431

7.319708

0.164964

[ 2, 12 ]

[ 1, 15 ]

O=CNCCn1cc(-c2ccoc2)cn1

O=C(CN1C(=O)CCC1=O)NCCn1cccn1

CN1C(=O)CCC1=O

c1ccoc1

10.235191

O=S(=O)(/C=C\c1ccccc1)N[C@H](Cn1nccn1)c1ccccc1

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

3.01695

0.566586

2.6097

0.579506

0.707463

10.235191

0.529399

[ 4, 11 ]

[ 2, 11 ]

O=[SH](=O)N[C@H](Cn1nccn1)c1ccccc1

NS(=O)(=O)/C=C\c1ccccc1

C=Cc1ccccc1

c1ccc(CCn2nccn2)cc1

6.747839

CCCOC(C)(C)C(=O)Nc1ccc(OCc2ccccc2)cc1

c1ccc(COc2ccccc2)cc1

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

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

1.970307

0.865627

4.4093

0.799918

0.781052

6.747839

0.09348

[ 6, 14 ]

[ 6, 13 ]

O=CNc1ccc(OCc2ccccc2)cc1

CCCOC(C)(C)C(=O)Nc1ccccc1

CCCOC(C)C

OCc1ccccc1

10.404087

COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C[N@@H+]1Cc1ccc(O)cc1

O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccccc1-c1ccccc1

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

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

4.021069

0.279694

3.2068

0.652638

0.455454

10.404087

0.550511

[ 6, 27 ]

COC(=O)[C@@H]1CCC[N@@H+]1Cc1ccc(O)cc1

COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C[NH2+]1

NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1

Cc1ccc(O)cc1

7.494257

CC1CCN(C(=O)CCc2nc(-c3ccccc3Cl)no2)CC1

O=C(CCc1nc(-c2ccccc2)no1)N1CCCCC1

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

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

2.097996

0.829144

3.5811

0.698482

0.857655

7.494257

0.186782

[ 4, 11 ]

O=CCCc1nc(-c2ccccc2Cl)no1

CC1CCN(C(=O)CCc2ncno2)CC1

CC1CCNCC1

Clc1ccccc1

10.312539

Cc1cccc2sc(NC(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc12

O=C(CSc1nc2ccccc2[nH]1)Nc1nc2ccccc2s1

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

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

2.406677

0.740949

4.12002

0.764488

0.296378

10.312539

0.539067

[ -1, -1 ]

[ 10, 17 ]

CSc1nc2cc([N+](=O)[O-])ccc2[nH]1

Cc1cccc2sc(NC(=O)CSc3nc4ccccc4[nH]3)nc12

Cc1cccc2sc(NC=O)nc12

O=[NH+][O-]

9.603729

COc1ccc(C[N@H+](C)C[C@H]2CCCO2)cc1Cn1cccn1

c1cc(C[NH2+]C[C@H]2CCCO2)cc(Cn2cccn2)c1

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

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

3.930079

0.305692

1.1337

0.398728

0.832533

9.603729

0.450466

[ 5, 16 ]

[ 6, 17 ]

COc1ccc(C)cc1Cn1cccn1

COc1ccc(C[N@H+](C)C[C@H]2CCCO2)cc1C

C[NH2+]C[C@H]1CCCO1

c1cn[nH]c1

8.81879

CN(C)S(=O)(=O)C[C@H]1CN(c2nc3ccccc3s2)C[C@@H]1O

c1ccc2sc(N3CCCC3)nc2c1

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

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

3.407657

0.454955

0.9848

0.38049

0.89749

8.81879

0.352349

[ 5, 9 ]

[ 6, 9 ]

O[C@@H]1CCN(c2nc3ccccc3s2)C1

CN(C)S(=O)(=O)C[C@H]1CNC[C@@H]1O

CN(C)S(C)(=O)=O

c1ccc2scnc2c1

10.469419

O=C(NC1CCCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1

O=C(NC1CCCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1

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

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

2.508901

0.711742

3.4897

0.687287

0.793565

10.469419

0.558677

[ 7, 21 ]

[ 7, 16 ]

10.649777

Cc1cc(N2CCC[N@H+](Cc3ccc(O)c(C(=O)[O-])c3)CC2)cc[nH+]1

c1ccc(C[N@H+]2CCCN(c3cc[nH+]cc3)CC2)cc1

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

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

5.040882

0

-0.82658

0.158635

0.760158

10.649777

0.581222

[ 3, 9 ]

O=C([O-])c1cc(C[N@H+]2CCCNCC2)ccc1O

Cc1cc(N2CCC[N@H+](C)CC2)cc[nH+]1

Cc1cccc[nH+]1

O=C([O-])c1ccccc1O

11.570768

O=C1CCCC[C@@H]2[C@H](N1)[C@@H](c1cccc(F)c1)C[N@H+]2Cc1ccc(F)cc1

O=C1CCCC[C@@H]2[C@H](N1)[C@@H](c1ccccc1)C[N@H+]2Cc1ccccc1

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

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

4.349342

0.185902

2.5745

0.575195

0.854402

11.570768

0.696346

[ 9, 18 ]

9.95675

Cc1cccc(C[NH2+]C[C@@]2(O)CCCN(CC(C)(C)C)C2=O)c1

O=C1NCCCC1C[NH2+]Cc1ccccc1

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

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

3.781575

0.348122

1.45802

0.43845

0.863108

9.95675

0.494594

[ -1, -1 ]

[ 8, 14 ]

CC(C)(C)CN1CCC[C@H](O)C1=O

Cc1cccc(C[NH2+]C[C@@]2(O)CCCNC2=O)c1

C[NH2+]Cc1cccc(C)c1

CC(C)(C)C

10.558213

Cc1ccc(CNC(=O)[C@@H](C)C2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1

O=C(CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)NCc1ccccc1

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

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

2.783105

0.633399

4.93442

0.864234

0.593649

10.558213

0.569777

[ 8, 16 ]

CCC1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1

Cc1ccc(CNC(=O)[C@@H](C)C2CCN(C=O)CC2)cc1

Cc1ccc(CNC=O)cc1

Clc1ccc2[nH]ccc2c1

10.889321

N#Cc1cccc(C[N@@H+]2CCOC[C@H]2c2nc(-c3cccnc3)c[nH]2)c1

c1ccc(C[N@@H+]2CCOC[C@H]2c2nc(-c3cccnc3)c[nH]2)cc1

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

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

4.432715

0.162081

1.49978

0.443564

0.750333

10.889321

0.611165

[ 6, 16 ]

[ 7, 13 ]

c1cncc(-c2c[nH]c([C@@H]3COCC[NH2+]3)n2)c1

N#Cc1cccc(C[NH+]2CCOCC2)c1

Cc1cccc(C#N)c1

c1cncc(-c2c[nH]cn2)c1

10.206754

Cc1ccc(C[N@@H+]2CCC(F)(F)[C@]3(CCN(c4ccccn4)C3)C2)o1

c1ccc(N2CC[C@]3(CCC[N@@H+](Cc4ccco4)C3)C2)nc1

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

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

4.960393

0.011316

2.30362

0.542018

0.924199

10.206754

0.525844

[ 4, 15 ]

[ 5, 15 ]

FC1(F)CC[NH2+]C[C@@]12CCN(c1ccccn1)C2

Cc1ccc(C[N@@H+]2CCC(F)(F)[C@]3(CCNC3)C2)o1

Cc1ccc(C)o1

c1ccncc1

10.670638

Cc1nonc1CC(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@@]2(CCCCC(=O)N2)C1

O=C1CCCC[C@]2(CN(C(=O)Cc3cnon3)C[C@@H]2c2ccccc2)N1

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

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

4.353348

0.184758

2.25372

0.535906

0.847851

10.670638

0.58383

[ 8, 11 ]

O=C1CCCC[C@]2(CNC[C@@H]2c2cc(F)cc(F)c2)N1

Cc1nonc1CC(=O)N1CC[C@@]2(CCCCC(=O)N2)C1

Cc1nonc1CC=O

Fc1cccc(F)c1

7.409346

CC(=O)Nc1cc2c(cc1NC(=O)Cn1nnc(-c3ccc(C)o3)n1)OCCO2

O=C(Cn1nnc(-c2ccco2)n1)Nc1ccc2c(c1)OCCO2

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

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

2.602349

0.685043

1.60982

0.457042

0.66211

7.409346

0.176168

[ 9, 17 ]

Cc1ccc(-c2nnn(CC(N)=O)n2)o1

CC(=O)Nc1cc2c(cc1NC(=O)Cn1ncnn1)OCCO2

CC(=O)Nc1ccc2c(c1)OCCO2

Cc1ccco1

11.613869

Cc1ccc2[nH]c(CNC(=O)c3ccc(F)cc3)cc2c1

O=C(NCc1cc2ccccc2[nH]1)c1ccccc1

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

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

1.910813

0.882625

3.54542

0.694112

0.757886

11.613869

0.701734

[ -1, -1 ]

[ 6, 10 ]

CNC(=O)c1ccc(F)cc1

Cc1ccc2[nH]c(CNC=O)cc2c1

Cc1ccc2[nH]ccc2c1

Fc1ccccc1

8.632155

Cc1ccccc1NC(=O)CCN1CC[NH+](C/C=C\c2ccccc2)CC1

O=C(CCN1CC[NH+](C/C=C\c2ccccc2)CC1)Nc1ccccc1

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

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

3.03992

0.560023

2.23752

0.533922

0.790591

8.632155

0.329019

[ 6, 17 ]

[ 9, 15 ]

CCN1CC[NH+](C/C=C\c2ccccc2)CC1

Cc1ccccc1NC(=O)CCN1CC[NH2+]CC1

Cc1ccccc1NC=O

C/C=C\c1ccccc1

7.523336

CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1

O=C1CCCC2=C1[C@H](c1ccccc1)C(C(=O)Nc1ccccc1)=CN2

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

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

2.736565

0.646696

4.7005

0.835584

0.691951

7.523336

0.190417

[ 6, 10 ]

[ 6, 8 ]

COc1ccccc1NC(=O)C1=C(C)NC2=C(C1)C(=O)CCC2

CCOc1ccc([C@@H]2C=C(C)NC3=C2C(=O)CCC3)cc1

CCOc1ccccc1

COc1ccccc1NC=O

9.0804

C[NH+](C)CCNC(=O)/C=C/c1ccccc1Cl

c1ccccc1

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

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

3.170472

0.522722

0.6139

0.335063

0.741321

9.0804

0.38505

[ -1, -1 ]

[ 3, 9 ]

CNC(=O)/C=C/c1ccccc1Cl

C=CC(=O)NCC[NH+](C)C

C[NH+](C)C

Clc1ccccc1

8.024726

COc1ccc(Cl)cc1S(=O)(=O)NCC1CC[NH+](C(C)C)CC1

O=S(=O)(NCC1CC[NH2+]CC1)c1ccccc1

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

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

3.336069

0.475409

1.3302

0.422795

0.803261

8.024726

0.253091

[ -1, -1 ]

[ 8, 13 ]

CC(C)[NH+]1CCC(CN[SH](=O)=O)CC1

CNS(=O)(=O)c1cc(Cl)ccc1OC

COc1ccc(Cl)cc1

CC(C)[NH+]1CCCCC1

7.54149

CCOc1ccc2nc(N3CCOCC3)sc2c1

c1ccc2sc(N3CCOCC3)nc2c1

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

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

2.010909

0.854026

2.5316

0.56994

0.852974

7.54149

0.192686

[ -1, -1 ]

[ 2, 8 ]

6.974845

Cc1ccc(NC(=O)c2c(Br)cnn2C)c([N+](=O)[O-])c1

O=C(Nc1ccccc1)c1ccn[nH]1

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

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

2.277193

0.777945

2.65152

0.584628

0.687533

6.974845

0.121856

[ -1, -1 ]

[ 5, 15 ]

Cc1ccc(N)c([N+](=O)[O-])c1

Cc1ccc(NC(=O)c2c(Br)cnn2C)cc1

Cn1ncc(Br)c1C=O

O=[NH+][O-]

6.349076

Cc1cc(N2CCN(C(=O)c3cc(C4CC4)nc4c3c(C)nn4C)CC2)nc2ccccc12

O=C(c1cc(C2CC2)nc2[nH]ncc12)N1CCN(c2ccc3ccccc3n2)CC1

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

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

2.50749

0.712146

3.97314

0.746498

0.482215

6.349076

0.043635

[ 3, 9 ]

Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCNCC3)c12

Cc1cc(N2CCN(C=O)CC2)nc2ccccc12

Cc1ccnc2ccccc12

Cc1nn(C)c2nc(C3CC3)ccc12

10.425821

COC[C@H](C)NC(=O)C[NH+]1CCC(c2cc(Nc3ccc(F)cn3)cc(C)n2)CC1

c1ccc(Nc2ccnc(C3CC[NH2+]CC3)c2)nc1

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

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

4.087015

0.260853

1.58112

0.453527

0.60895

10.425821

0.553228

[ 5, 15 ]

[ 8, 12 ]

Cc1cc(Nc2ccc(F)cn2)cc(C2CC[NH2+]CC2)n1

COC[C@H](C)NC(=O)C[NH+]1CCCCC1

COC[C@H](C)NC(C)=O

Cc1cc(Nc2ccc(F)cn2)ccn1

6.658439

COCCc1noc([C@@H](C)NC(=O)CC[NH+]2CCCCCCC2)n1

O=C(CC[NH+]1CCCCCCC1)NCc1ncno1

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

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

4.086054

0.261127

0.6748

0.342522

0.727637

6.658439

0.082305

[ 7, 13 ]

[ 7, 14 ]

CCNC(=O)CC[NH+]1CCCCCCC1

CCC(=O)N[C@H](C)c1nc(CCOC)no1

COCCc1ncon1

C1CCC[NH2+]CCC1

11.465176

COc1ccccc1C[N@@H+]1Cc2ccnn2[C@H](CC[NH+]2CCCC2)C1

c1ccc(C[N@@H+]2Cc3ccnn3[C@H](CC[NH+]3CCCC3)C2)cc1

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

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

5.317371

0

0.1003

0.272158

0.781215

11.465176

0.683147

[ 8, 17 ]

[ 7, 16 ]

C[N@@H+]1Cc2ccnn2[C@H](CC[NH+]2CCCC2)C1

COc1ccccc1C[N@H+]1CCn2nccc2C1

COc1ccccc1

CC[NH+]1CCCC1

8.922046

CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@@H]2C1=C(C)C

C=C1[C@H]2CC[C@@H]1[C@H]1C(=O)N(NC(=O)COc3ccccc3)C(=O)[C@@H]12

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

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

4.810368

0.054181

4.1594

0.769311

0.539076

8.922046

0.365256

[ 3, 14 ]

CC[C@H](O)C(=O)NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@@H]2C1=C(C)C

CC[C@H](Oc1cc(Cl)ccc1Cl)C(N)=O

Clc1ccc(Cl)cc1

CC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)NC(=O)[C@@H]12

10.282646

CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CC[NH2+]CC3)c2CO1

c1ccc(CSc2cc3c(c(N4CC[NH2+]CC4)n2)COCC3)cc1

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

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

3.475551

0.435557

2.48028

0.563655

0.80597

10.282646

0.535331

[ 8, 18 ]

CC1(C)Cc2c(C#N)cnc(N3CC[NH2+]CC3)c2CO1

CC1(C)Cc2c(cnc(SCc3ccccc3)c2C#N)CO1

SCc1ccccc1

C1C[NH2+]CCN1

7.875062

COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1

O=C(Nc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1

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

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

2.522705

0.707799

3.0486

0.633262

0.545365

7.875062

0.234383

[ 10, 18 ]

NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1

COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1

COc1ccc([N+](=O)[O-])cc1

O=[SH](=O)c1ccc(Cl)cc1

7.216419

Cn1c(C[NH+]2CCN(CCS(C)(=O)=O)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1

C1CC(c2nnc(C[NH+]3CCNCC3)[nH]2)C1

[C][N][C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][N][=N][N][=C][Ring2][Ring1][C][C@H1][C][C@@H1][Branch1][C][NH3+1][C][Ring1][Branch1]

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

4.422725

0.164936

-2.9519

0

0.566304

7.216419

0.152052

[ 2, 7 ]

[ 7, 18 ]

Cn1c(C[NH+]2CCNCC2)nnc1[C@H]1C[C@@H]([NH3+])C1

Cn1cnnc1C[NH+]1CCN(CCS(C)(=O)=O)CC1

CCS(C)(=O)=O

[NH3+]C1CCC1

10.487985

CCCC(=O)C1CC[NH+](Cc2cc(C)n[nH]2)CC1

c1cc(C[NH+]2CCCCC2)[nH]n1

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

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

4.2774

0.206457

0.88222

0.367927

0.814929

10.487985

0.560998

[ -1, -1 ]

[ 4, 9 ]

Cc1cc(C[NH+]2CCCCC2)[nH]n1

CCCC(=O)C1CC[NH+](C)CC1

CCCC=O

Cc1cc[nH]n1

9.207775

Cc1c[nH]c([C@H]2CCCN(C(=O)C(C)(C)c3ccc(F)cc3)C2)[nH+]1

O=C(Cc1ccccc1)N1CCC[C@H](c2[nH]cc[nH+]2)C1

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

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

3.730045

0.362844

2.96012

0.622425

0.924059

9.207775

0.400972

[ 4, 11 ]

CC(C)(C(=O)N1CCCCC1)c1ccc(F)cc1

Cc1c[nH]c([C@H]2CCCN(C=O)C2)[nH+]1

Cc1c[nH]c[nH+]1

CC(C)c1ccc(F)cc1

8.157713

Cc1nn(C)cc1C(=O)NC[C@@]1(O)CCN(c2ncccn2)C1

O=C(NCC1CCN(c2ncccn2)C1)c1cn[nH]c1

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

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

3.162107

0.525112

-0.11028

0.246367

0.816912

8.157713

0.269714

[ 6, 15 ]

[ 8, 15 ]

NC[C@@]1(O)CCN(c2ncccn2)C1

Cc1nn(C)cc1C(=O)NC[C@@]1(O)CCNC1

Cc1nn(C)cc1C=O

c1cncnc1

8.980176

O=C(c1cnoc1-c1ccccc1)N1CCN2C(=O)OC[C@@H]2C1

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

2.993707

0.573227

1.6182

0.458068

0.841848

8.980176

0.372522

[ 6, 12 ]

O=C(c1cnoc1)N1CCN2C(=O)OC[C@@H]2C1

O=Cc1cnoc1-c1ccccc1

c1ccccc1

O=C1OC[C@@H]2CNCCN12

6.930629

CCOC(=O)c1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1

O=C(Nc1ccccc1)N1CCN(c2ncccn2)CC1

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

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

1.971266

0.865352

2.0074

0.505737

0.844341

6.930629

0.116329

[ 8, 15 ]

NC(=O)N1CCN(c2ncccn2)CC1

CCOC(=O)c1ccc(NC(=O)N2CCNCC2)cc1

CCOC(=O)c1ccccc1

c1cncnc1

8.759455

Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)cc1

O=C1[C@H]2C[C@H]3C=C[C@]2(CN1c1ccccc1)O3

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

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

5.074296

0

0.03132

0.26371

0.718563

8.759455

0.344932

[ -1, -1 ]

[ 4, 12 ]

O=C([O-])[C@@H]1[C@H]2C=C[C@]3(CNC(=O)[C@@H]13)O2

Cc1ccc(N2C[C@]34C=C[C@H](C[C@@H]3C2=O)O4)cc1

Cc1ccccc1

O=C[O-]