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
10.038073	Cc1ccn2cc(C[N@@H+]3CCC[C@H](CNC(=O)c4sccc4C)C3)nc2c1	O=C(NC[C@H]1CCC[N@@H+](Cc2cn3ccccc3n2)C1)c1cccs1	[C][C][C][=C][N][C][=C][Branch2][Ring1][#Branch2][C][N@@H1+1][C][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][Ring1][S][N][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2]	[O][=C][Branch2][Ring1][O][N][C][C@H1][C][C][C][N@@H1+1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][Ring1][S][C][=C][C][=C][S][Ring1][Branch1]	4.303561	0.198983	2.23754	0.533924	0.709956	10.038073	0.504759	[ 6, 13 ]	[ 6, 12 ]	Cc1ccsc1C(=O)NC[C@H]1CCC[N@@H+](C)C1	Cc1ccn2cc(C[NH+]3CCCCC3)nc2c1	Cc1ccn2ccnc2c1	CNC(=O)c1sccc1C
8.049915	CCCCNC(=O)CN1C(=O)N[C@@H](c2ccc(OC)cc2)C2=C1COC2=O	O=C1NC2=C(C(=O)OC2)[C@H](c2ccccc2)N1	[C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][#C][C][O][C][Ring1][Branch1][=O]	[O][=C][N][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S]	2.942951	0.587728	1.4887	0.442207	0.557519	8.049915	0.256239	[ 7, 12 ]	[ 7, 12 ]	COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)OC3)cc1	CCCCNC(=O)CN1C(=O)NCC2=C1COC2=O	CCCCNC(C)=O	COc1ccccc1
11.939644	O=C([O-])CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1	c1ccc([C@@H]2C[NH2+]Cc3ccccc3O2)cc1	[O][=C][Branch1][C][O-1][C][C][N@H1+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]	[C][=C][C][=C][Branch1][S][C@@H1][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P]	4.218157	0.223384	0.3452	0.302153	0.885576	11.939644	0.742455	[ -1, -1 ]	[ 4, 14 ]
7.131331	C[C@H](C(=O)N1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	O=C(C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCCCC1	[C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][NH1+1][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1]	[O][=C][Branch2][Ring2][Branch1][C][NH1+1][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][N][C][C][C][C][C][Ring1][=Branch1]	3.651295	0.385344	0.8556	0.364666	0.785855	7.131331	0.141416	[ 9, 16 ]	[ 9, 16 ]	O=S(=O)(c1ccc2c(c1)CCCC2)N1CC[NH2+]CC1	C[C@H](C(=O)N1CCCCC1)[NH+]1CCN([SH](=O)=O)CC1	CCC(=O)N1CCCCC1	c1ccc2c(c1)CCCC2
6.697551	CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	O=C(CNc1ccccc1)NCc1ccccc1	[C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O]	[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.030918	0.562595	2.63144	0.582169	0.569952	6.697551	0.087194	[ 6, 8 ]	[ 7, 19 ]	CC[C@H](NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O)C(=O)NC	CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(C)=O	COc1cccc(C)c1	Cc1cccc(C)c1NS(C)(=O)=O
9.958178	N/C(=[NH+]\OC(=O)CCc1ccccc1)c1cccnc1	O=C(CCc1ccccc1)O[NH+]=Cc1cccnc1	[N][/C][=Branch1][P][=NH1+1][\O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]	[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][NH1+1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1]	2.824346	0.621615	-0.0415	0.254791	0.34567	9.958178	0.494772	[ 1, 7 ]	[ 1, 5 ]
7.912249	Cc1c(C(=O)N(C)[C@@H](c2ccccn2)C2CC2)n(C)c2c(C)cccc12	O=C(N[C@@H](c1ccccn1)C1CC1)c1cc2ccccc2[nH]1	[C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][#Branch1]	[O][=C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]	3.192673	0.516379	4.41344	0.800425	0.700849	7.912249	0.239031	[ 2, 7 ]	[ 2, 7 ]	CN(C=O)[C@@H](c1ccccn1)C1CC1	Cc1c(C(=O)N(C)CC2CC2)n(C)c2c(C)cccc12	Cc1cn(C)c2c(C)cccc12	c1ccncc1
9.906035	CCNC(=O)NC(=O)COC(=O)c1sccc1-c1ccc(C)cc1	c1ccc(-c2ccsc2)cc1	[C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]	[C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O]	2.103576	0.82755	2.72602	0.593753	0.815445	9.906035	0.488254	[ 5, 16 ]	[ 7, 16 ]	COC(=O)c1sccc1-c1ccc(C)cc1	CCNC(=O)NC(=O)COC(=O)c1cccs1	CCNC(=O)NC=O	Cc1ccccc1
7.921652	Fc1cccc(CSc2nnc(-c3ccco3)n2Cc2ccco2)c1	c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1	[F][C][=C][C][=C][C][Branch2][Ring1][O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch2]	[C][=C][C][=C][Branch2][Ring1][O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2]	2.279733	0.777219	4.6108	0.824598	0.47278	7.921652	0.240207	[ 5, 17 ]	[ 6, 11 ]
10.81517	O=C(/[NH+]=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)c1ccccc1	O=C(/[NH+]=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)c1ccccc1	[O][=C][Branch2][Ring1][=N][/NH1+1][=C][\S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch2][Ring1][=N][/NH1+1][=C][\S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.750207	0.357084	0.678	0.342914	0.838872	10.81517	0.601896	[ 1, 12 ]	[ 2, 12 ]
10.630995	N#Cc1c(NC(=O)[C@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)sc2c1CCC2	O=C(Nc1cc2c(s1)CCC2)[C@H]1C[C@@H]2C=C[C@H]1C2	[N][#C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][=C][C@H1][Ring1][=Branch2][C][Ring1][Branch1][S][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Branch1]	[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1]	4.778732	0.063219	1.23518	0.411157	0.845224	10.630995	0.578874	[ -1, -1 ]	[ 6, 8 ]	O=C([O-])[C@H]1C[C@H]2C=C[C@@H]1C2	N#Cc1c(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)sc2c1CCC2	N#Cc1c(NC=O)sc2c1CCC2	O=C[O-]
10.333835	O=C(c1ccn(C(F)F)n1)N(CCc1ccccc1)Cc1cccnc1	O=C(c1cc[nH]n1)N(CCc1ccccc1)Cc1cccnc1	[O][=C][Branch1][#C][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][Branch2][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1]	[O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1]	2.361351	0.7539	3.5583	0.695689	0.650404	10.333835	0.541729	[ 1, 10 ]	[ 1, 10 ]	O=CN(CCc1ccccc1)Cc1cccnc1	O=C(NCc1cccnc1)c1ccn(C(F)F)n1	FC(F)n1cccn1	CCc1ccccc1
6.09799	CO[C@@]1(C(=O)N(C)c2ncccc2C)CCSC1	O=C(Nc1ccccn1)C1CCSC1	[C][O][C@@][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][S][C][Ring1][S]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][S][C][Ring1][Branch1]	3.708976	0.368864	1.87492	0.489511	0.837451	6.09799	0.012249	[ -1, -1 ]	[ 2, 6 ]	Cc1cccnc1N(C)C=O	CNC(=O)[C@]1(OC)CCSC1	CO[C@H]1CCSC1	Cc1cccnc1
11.360509	CCOC(=O)c1nnn(/N=C\c2ccc(F)cc2)c1OCC(=O)c1ccccc1	O=C(COc1cnnn1/N=C\c1ccccc1)c1ccccc1	[C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][=C][/N][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch2][Ring1][Ring2][C][O][C][=C][N][=N][N][Ring1][Branch1][/N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.532461	0.705011	2.7378	0.595195	0.330046	11.360509	0.670064	[ 8, 18 ]	[ 8, 18 ]	CCOC(=O)c1nn[nH]c1OCC(=O)c1ccccc1	CCOC(=O)c1cn(/N=C\c2ccc(F)cc2)nn1	N=Cc1ccc(F)cc1	O=C(CO)c1ccccc1
8.817282	S=C(NCc1ccccc1)N1CCn2cccc2[C@@H]1c1cccs1	S=C(NCc1ccccc1)N1CCn2cccc2[C@@H]1c1cccs1	[S][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1]	[S][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1]	2.835487	0.618432	4.0293	0.753376	0.718103	8.817282	0.35216	[ -1, -1 ]	[ 9, 18 ]	c1csc([C@@H]2NCCn3cccc32)c1	S=C(NCc1ccccc1)N1CCn2cccc2C1	S=CNCc1ccccc1	c1ccsc1
7.302764	Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)c1	O=C(c1cccc(OCc2cnoc2)c1)N1CCOC[C@H](Cc2cccc3ncccc23)C1	[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Branch1][S][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2]	[O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][=N][O][C][=Ring1][Branch1][=C][Ring1][=N][N][C][C][O][C][C@H1][Branch1][S][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C]	2.985512	0.575568	4.74994	0.841639	0.403906	7.302764	0.162845	[ 8, 22 ]	[ 13, 22 ]	O=CN1CCOC[C@H](Cc2cccc3ncccc23)C1	Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@H](C)C2)c1	Cc1noc(C)c1COc1ccccc1	c1ccc2ncccc2c1
7.311671	O=C(NC[C@H]1CCC2(CC[NH+](Cc3ccncc3)CC2)O1)c1ccc(N2CCOCC2)cc1	O=C(NC[C@H]1CCC2(CC[NH+](Cc3ccncc3)CC2)O1)c1ccc(N2CCOCC2)cc1	[O][=C][Branch2][Ring1][#C][N][C][C@H1][C][C][C][Branch2][Ring1][Ring1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring1][P][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]	[O][=C][Branch2][Ring1][#C][N][C][C@H1][C][C][C][Branch2][Ring1][Ring1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring1][P][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]	4.24299	0.216289	1.4447	0.436818	0.695939	7.311671	0.163959	[ 1, 24 ]	[ 3, 10 ]	c1cc(C[NH+]2CCC3(CCCO3)CC2)ccn1	O=C(NC[C@H]1CCC2(CC[NH2+]CC2)O1)c1ccc(N2CCOCC2)cc1	CNC(=O)c1ccc(N2CCOCC2)cc1	Cc1ccncc1
10.538347	CC[N@@H+](Cc1n[nH]c(C)c1Cl)C1CCOCC1	c1cc(C[NH2+]C2CCOCC2)n[nH]1	[C][C][N@@H1+1][Branch1][=N][C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][Cl][C][C][C][O][C][C][Ring1][=Branch1]	[C][=C][C][Branch1][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][=N][NH1][Ring1][=N]	4.579149	0.120243	0.95532	0.37688	0.844792	10.538347	0.567293	[ -1, -1 ]	[ 3, 10 ]	CC[N@@H+](C)C1CCOCC1	CC[NH2+]Cc1n[nH]c(C)c1Cl	Cc1[nH]ncc1Cl	C1CCOCC1
9.557055	Cc1occc1C(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1	O=C(c1ccoc1)N1CCOc2ccc(-c3ccccc3)cc2C1	[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][Ring1]	[O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring1][P]	2.459944	0.72573	4.64882	0.829254	0.699297	9.557055	0.444632	[ 7, 16 ]	[ 7, 16 ]	Oc1cc(-c2cccc(Cl)c2)cc2c1OCCNC2	Cc1occc1C(=O)N1CCOc2c(O)cccc2C1	Cc1occc1C=O	Clc1ccccc1
10.263544	Cc1ccc(Nc2nn[nH]c2C(=O)NCc2ccc(F)cc2)cc1C	O=C(NCc1ccccc1)c1[nH]nnc1Nc1ccccc1	[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][N][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1][C]	[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1][N][=N][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.397288	0.743632	3.23424	0.655999	0.666345	10.263544	0.532943	[ 5, 12 ]	[ 5, 12 ]	O=C(NCc1ccc(F)cc1)c1cnn[nH]1	Cc1ccc(Nc2nn[nH]c2C=O)cc1C	Cc1ccc(N)cc1C	NCc1ccc(F)cc1
7.785395	COc1ccc(NC(=O)[C@]23C[C@H]2CN(Cc2ccccc2)S3(=O)=O)cc1OC	O=C(Nc1ccccc1)[C@]12C[C@H]1CN(Cc1ccccc1)S2(=O)=O	[C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@][C][C@H1][Ring1][Ring1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Branch2][O][C]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][C][C@H1][Ring1][Ring1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][=Branch1][C][=O][=O]	3.458958	0.440298	2.2466	0.535034	0.801115	7.785395	0.223174	[ 5, 13 ]	[ 8, 13 ]	O=S1(=O)[C@@H]2C[C@H]2CN1Cc1ccccc1	COc1ccc(NC(=O)[C@]23C[C@H]2CNS3(=O)=O)cc1OC	COc1ccc(NC=O)cc1OC	Cc1ccccc1
8.880049	Cc1ccccc1NC(=O)CCNC(=O)c1ccccc1	O=C(CCNC(=O)c1ccccc1)Nc1ccccc1	[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	1.436319	1	2.75362	0.597133	0.885589	8.880049	0.360006	[ 6, 14 ]	[ 7, 14 ]
7.769495	CCO[C@@H]1C[C@H](NC(=O)c2c[nH]nn2)C1(CC)CC	O=C(NC1CCC1)c1c[nH]nn1	[C][C][O][C@@H1][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][NH1][N][=N][Ring1][Branch1][C][Ring1][N][Branch1][Ring1][C][C][C][C]	[O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][C][=C][NH1][N][=N][Ring1][Branch1]	4.218536	0.223275	1.5183	0.445833	0.817758	7.769495	0.221187	[ -1, -1 ]	[ 2, 5 ]	CCC1(CC)CC[C@@H]1NC(=O)c1c[nH]nn1	CCO[C@@H]1CCC1(CC)CC	CCO	NC(=O)c1c[nH]nn1
10.884623	O=C(Cn1c([C@@H]2CC(=O)N(Cc3cccs3)C2)nc2ccccc21)N1CCCCCC1	O=C(Cn1c([C@@H]2CC(=O)N(Cc3cccs3)C2)nc2ccccc21)N1CCCCCC1	[O][=C][Branch2][Ring2][#Branch1][C][N][C][Branch2][Ring1][Branch1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][#Branch1]	[O][=C][Branch2][Ring2][#Branch1][C][N][C][Branch2][Ring1][Branch1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][#Branch1]	2.883095	0.60483	4.0165	0.751809	0.60708	10.884623	0.610578	[ 2, 4 ]	[ 2, 4 ]	O=C1C[C@@H](c2nc3ccccc3[nH]2)CN1Cc1cccs1	O=C(Cn1cnc2ccccc21)N1CCCCCC1	CC(=O)N1CCCCCC1	O=C1CCCN1Cc1cccs1
8.476922	Cc1ccccc1CNC(=O)[C@H]1CSCN1C(=O)C1CCC1	O=C(NCc1ccccc1)[C@H]1CSCN1C(=O)C1CCC1	[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2]	[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2]	2.649068	0.671695	2.31282	0.543144	0.926668	8.476922	0.309615	[ 6, 15 ]	[ 8, 15 ]	O=C[C@H]1CSCN1C(=O)C1CCC1	Cc1ccccc1CNC(=O)[C@H]1CSCN1	Cc1ccccc1CN	O=CC1CCC1
10.645077	CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1cccnc1	O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)Nc1cccnc1	[C][N][Branch2][Ring1][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1]	[O][=C][Branch2][Ring1][N][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]	2.136778	0.818063	4.5982	0.823054	0.547849	10.645077	0.580635	[ 2, 22 ]	[ 1, 13 ]
9.786426	CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1ccc(F)cc1	O=C(CSc1ccc2ccccc2n1)Nc1ccccc1	[C][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]	[O][=C][Branch1][P][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.040186	0.845661	4.97552	0.869268	0.657469	9.786426	0.473303	[ -1, -1 ]	[ 12, 17 ]	O=C(CS)Nc1ccc(F)cc1	CCc1cc2ccc(C)cc2nc1SCC(N)=O	CCc1cnc2cc(C)ccc2c1	Fc1ccccc1
6.851564	COCC(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1ccc(F)cc1	c1ccc(-c2cncnc2[C@@H]2CCCCN2)cc1	[C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]	[C][=C][C][=C][Branch1][P][C][=C][N][=C][N][=C][Ring1][=Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][Ring2][Ring1][C]	2.823495	0.621859	2.5649	0.574019	0.921758	6.851564	0.106445	[ 10, 17 ]	[ 10, 17 ]	Nc1ncc(-c2ccc(F)cc2)cn1	COCC(=O)N1CCCC[C@H]1c1ccnc(N)n1	COCC(=O)N1CCCCC1	Fc1ccccc1
12.210907	O=C(c1cc2ccccc2[nH]1)N1CC[C@@H]([NH+]2CCCCCC2)[C@@H](O)C1	O=C(c1cc2ccccc2[nH]1)N1CCC([NH+]2CCCCCC2)CC1	[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C@@H1][Branch1][#Branch2][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][Ring1][=C]	[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][Branch1][#Branch2][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N]	4.146532	0.243848	1.2022	0.407117	0.768071	12.210907	0.776363	[ 1, 14 ]	[ 1, 14 ]	O=CN1CC[C@@H]([NH+]2CCCCCC2)[C@@H](O)C1	O=C(c1cc2ccccc2[nH]1)N1CCC[C@@H](O)C1	c1ccc2[nH]ccc2c1	C1CCC[NH2+]CC1
11.453323	Cc1nc([C@H]2CC[N@H+](Cc3ncc[nH]3)C2)nc2c1CCC(=O)N2CCCc1ccccc1	O=C1CCc2cnc([C@H]3CC[N@H+](Cc4ncc[nH]4)C3)nc2N1CCCc1ccccc1	[C][C][=N][C][Branch2][Ring1][C][C@H1][C][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][O][=N][C][=C][Ring1][P][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][C][C][C][=C][N][=C][Branch2][Ring1][C][C@H1][C][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][O][N][=C][Ring1][P][N][Ring2][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	4.26762	0.209251	1.99252	0.503915	0.599751	11.453323	0.681665	[ 3, 22 ]	[ 3, 22 ]	Cc1ncnc2c1CCC(=O)N2CCCc1ccccc1	Cc1nc([C@H]2CC[N@H+](Cc3ncc[nH]3)C2)nc2c1CCC(=O)N2	c1c[nH]c(C[NH+]2CCCC2)n1	CCCc1ccccc1
6.400769	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)N(C)C	C1=CNC=CC1	[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C]	[C][=C][N][C][=C][C][Ring1][=Branch1]	2.526251	0.706786	0.9682	0.378457	0.758599	6.400769	0.050096	[ -1, -1 ]	[ 4, 17 ]
7.99728	COc1ccc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCO)cc1	O=C1N[C@H](c2ccccc2)c2c1n[nH]c2-c1ccccc1	[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][C][C][=Branch2][Ring1][Branch1][=N][NH1][C][=Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][O][C][=C][Ring2][Ring1][O]	[O][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.026159	0.563954	2.94524	0.620602	0.619046	7.99728	0.24966	[ 5, 11 ]	[ 5, 11 ]	Cc1cc(C)c(O)c(-c2[nH]nc3c2CN(CCO)C3=O)c1	COc1ccc([C@@H]2c3c[nH]nc3C(=O)N2CCO)cc1	COc1ccccc1	Cc1ccc(O)c(C)c1
8.713149	CCOC(=O)[C@]1(Cc2ccccc2)CCC[N@H+](Cc2cn(CC)nc2C)C1	c1ccc(CC2CCC[N@H+](Cc3cn[nH]c3)C2)cc1	[C][C][O][C][=Branch1][C][=O][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N@H1+1][Branch1][=C][C][C][=C][N][Branch1][Ring1][C][C][N][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1]	[C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][C][C][N@H1+1][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]	4.105365	0.25561	2.18232	0.527161	0.760275	8.713149	0.339144	[ 5, 16 ]	[ 5, 16 ]	CCOC(=O)[C@@H]1CCC[N@H+](Cc2cn(CC)nc2C)C1	CCOC(=O)[C@]1(Cc2ccccc2)CCC[NH2+]C1	Cc1ccccc1	CCn1cc(C)c(C)n1
8.90132	OC1CC[NH+](Cc2ccc(Sc3ncccn3)o2)CC1	c1cnc(Sc2ccc(C[NH+]3CCCCC3)o2)nc1	[O][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][O][Ring1][N][C][C][Ring2][Ring1][Ring1]	[C][=C][N][=C][Branch2][Ring1][Ring2][S][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][O][Ring1][N][N][=C][Ring2][Ring1][Ring1]	4.01962	0.280109	0.7604	0.353006	0.814732	8.90132	0.362665	[ 4, 9 ]	[ 4, 10 ]	Cc1ccc(Sc2ncccn2)o1	OC1CC[NH+](Cc2ccc(S)o2)CC1	OC1CC[NH2+]CC1	c1cncnc1
8.118358	O=C(Sc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-]	O=C(Sc1ccccc1)c1ccccc1	[O][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]	[O][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.117565	0.823553	4.1807	0.77192	0.48369	8.118358	0.264795	[ -1, -1 ]	[ 1, 15 ]	O=Cc1ccccc1[N+](=O)[O-]	O=C(Sc1ccc(Cl)cc1)c1ccccc1	Sc1ccc(Cl)cc1	O=[NH+][O-]
7.688534	CC1(C)C(=O)[C@]2(C(=O)N(CC#N)CC#N)CC[C@H]1C2	O=C1C[C@H]2CCC1C2	[C][C][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][#N][C][C][#N][C][C][C@H1][Ring1][P][C][Ring1][=C]	[O][=C][C][C@H1][C][C][C][Ring1][=Branch1][C][Ring1][Branch1]	4.742084	0.07369	1.25756	0.413898	0.563739	7.688534	0.211067	[ -1, -1 ]	[ 5, 8 ]
10.6515	CC1(c2cc[nH]n2)CC[NH+](Cc2ccccn2)CC1	c1ccc(C[NH+]2CCC(c3cc[nH]n3)CC2)nc1	[C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][C]	[C][=C][C][=C][Branch2][Ring1][Ring1][C][NH1+1][C][C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][O][N][=C][Ring2][Ring1][C]	4.319552	0.194414	0.9413	0.375163	0.859458	10.6515	0.581438	[ -1, -1 ]	[ 1, 9 ]	CC1CC[NH+](Cc2ccccn2)CC1	CC1(c2cc[nH]n2)CC[NH2+]CC1	c1cn[nH]c1	Cc1ccccn1
10.16526	COc1cc(C[NH+]2CCC(c3n[nH]c4ncccc34)CC2)cc(OC)c1	c1ccc(C[NH+]2CCC(c3n[nH]c4ncccc34)CC2)cc1	[C][O][C][=C][C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C][Branch1][=C][C][=N][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2]	[C][=C][C][=C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C][Branch1][=C][C][=N][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1]	3.595622	0.401251	1.9376	0.497188	0.735758	10.16526	0.520658	[ 5, 9 ]	[ 4, 9 ]	C[NH+]1CCC(c2n[nH]c3ncccc23)CC1	COc1cc(C[NH+]2CCCCC2)cc(OC)c1	COc1cccc(OC)c1	c1cnc2[nH]ncc2c1
6.962332	COCC(=O)Nc1ccc(NC(=O)c2cnc3ccccc3n2)cc1Cl	O=C(Nc1ccccc1)c1cnc2ccccc2n1	[C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][Cl]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]	2.020028	0.851421	3.1204	0.642056	0.719338	6.962332	0.120292	[ 5, 12 ]	[ 5, 12 ]	O=C(Nc1cccc(Cl)c1)c1cnc2ccccc2n1	COCC(=O)Nc1ccc(NC=O)cc1Cl	COCC(N)=O	c1ccc2nccnc2c1
9.957313	C[C@H](SCc1ccccc1)C(=O)NCc1cccnc1	O=C(CSCc1ccccc1)NCc1cccnc1	[C][C@H1][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1]	[O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1]	2.289167	0.774524	3.0197	0.629722	0.887281	9.957313	0.494664	[ 1, 13 ]	[ 1, 12 ]	CCC(=O)NCc1cccnc1	C[C@H](SCc1ccccc1)C(N)=O	SCc1ccccc1	Cc1cccnc1
9.855003	CC1(C)C[C@H](O)C[C@](C)(C[NH2+]/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)C1	O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\[NH2+]CC1CCCCC1	[C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@][Branch1][C][C][Branch2][Ring1][=C][C][NH2+1][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][C][Ring2][Ring1][N]	[O][=C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][#C][=C][\NH2+1][C][C][C][C][C][C][C][Ring1][=Branch1]	4.048544	0.271845	1.2896	0.417822	0.511785	9.855003	0.481875	[ 9, 18 ]	[ 9, 18 ]	[NH3+]/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O	CC1(C)C[C@H](O)C[C@](C)(C[NH2+]C=C2C(=O)NC(=O)NC2=O)C1	CC1(C)CC(O)CC(C)(C)C1	Cc1ccccc1
9.346438	O=CN1CCC[C@@H]1c1cccnc1NC1CCCCC1	c1cnc(NC2CCCCC2)c([C@H]2CCCN2)c1	[O][=C][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1]	[C][=C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Branch2][C@H1][C][C][C][N][Ring1][Branch1][=C][Ring2][Ring1][C]	3.091613	0.545254	3.1195	0.641945	0.857286	9.346438	0.418305	[ 6, 12 ]	[ 6, 12 ]	c1ccc(NC2CCCCC2)nc1	O=CN1CCC[C@@H]1c1cccnc1	O=CN1CCCC1	NC1CCCCC1
7.009501	CCOc1cc(/C=C2\SC(=O)N(CCOC)C2=O)cc(Br)c1OC(C)C	O=C1NC(=O)/C(=C/c2ccccc2)S1	[C][C][O][C][=C][C][Branch2][Ring1][Ring1][/C][=C][\S][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][Ring1][#Branch2][=O][=C][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][C]	[O][=C][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N]	2.456096	0.72683	4.3177	0.788699	0.556948	7.009501	0.126188	[ -1, -1 ]	[ 6, 21 ]	CCOc1cc(C)cc(Br)c1OC(C)C	CCOc1cc(Br)cc(/C=C2\SC(=O)N(CCOC)C2=O)c1	COCCN1C(=O)CSC1=O	CC(C)O
7.338024	CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1	S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1	[C][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][Branch1][C][O][C][=C][Ring1][#Branch1]	[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]	3.589	0.403143	3.9604	0.744938	0.658387	7.338024	0.167253	[ 7, 14 ]	[ 7, 14 ]	CCCN1C(=S)NC[C@@H]1c1cccn1-c1ccc(O)cc1	CCCN1C[C@H](c2ccccn2)NC1=S	c1ccncc1	Oc1ccc(-n2cccc2)cc1
10.283792	CNC(=O)C[C@@H](C)N(C)C(=O)c1cccc(-c2cc(C)c(C(=O)[O-])c(C)n2)c1	c1ccc(-c2ccccn2)cc1	[C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=N][Ring1][O][=C][Ring1][P]	[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N]	3.239796	0.502916	1.32554	0.422224	0.811836	10.283792	0.535474	[ 8, 15 ]	[ 8, 15 ]	Cc1cc(-c2cccc(C=O)c2)nc(C)c1C(=O)[O-]	CNC(=O)C[C@@H](C)N(C)C(=O)c1ccccc1	CNC(=O)C[C@@H](C)NC	Cc1ccnc(C)c1C(=O)[O-]
11.961039	COc1ccc(CC(=O)N[C@H]2c3ccccc3[C@@H]3CN(C(C)=O)C[C@H]32)cc1OC	O=C(Cc1ccccc1)N[C@H]1c2ccccc2[C@@H]2CNC[C@H]21	[C][O][C][=C][C][=C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@H1][Ring1][Branch2][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][O][C]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][N]	3.298871	0.486037	2.6793	0.58803	0.84674	11.961039	0.74513	[ -1, -1 ]	[ 9, 19 ]
10.146353	C[N@@H+](Cc1ccc(F)c2cccnc12)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O	c1ccc2c(c1)CC[C@@H]2[NH2+]Cc1cccc2cccnc12	[C][N@@H1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C@@H1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C@@H1][Ring1][O][O]	[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch1][NH2+1][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1]	4.293736	0.20179	3.3537	0.67063	0.717643	10.146353	0.518294	[ -1, -1 ]	[ 2, 13 ]	C[NH+](C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O	C[NH2+]Cc1ccc(F)c2cccnc12	Fc1cccc2ncccc12	O[C@@H]1Cc2cc(Cl)cc(Cl)c2C1
10.102279	O=C(CCc1nc2ccc(F)cc2[nH]1)N(CCOc1ccccc1)C[C@H]1CCCO1	O=C(CCc1nc2ccccc2[nH]1)N(CCOc1ccccc1)C[C@H]1CCCO1	[O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][O][Ring1][Branch1]	[O][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][O][Ring1][Branch1]	2.803289	0.627632	3.7212	0.715641	0.582784	10.102279	0.512785	[ 1, 23 ]	[ 3, 23 ]	CCC(=O)N(CCOc1ccccc1)C[C@H]1CCCO1	O=C(CCc1nc2ccc(F)cc2[nH]1)NCCOc1ccccc1	Fc1ccc2nc[nH]c2c1	C[C@H]1CCCO1
6.760485	COc1ccc(C2(C(=O)N3CCOC[C@H](O)C3)CCCC2)cc1OC	O=C(N1CCCOCC1)C1(c2ccccc2)CCCC1	[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C]	[O][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O]	2.883367	0.604752	1.7353	0.472411	0.896671	6.760485	0.095061	[ 5, 8 ]	[ 5, 8 ]	O=C(C1CCCC1)N1CCOC[C@H](O)C1	COc1ccc(C2(C=O)CCCC2)cc1OC	COc1ccccc1OC	O[C@@H]1CNCCOC1
6.694851	CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	O=C(CNc1ccccc1)NCc1ccccc1	[C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O]	[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.846649	0.615243	3.0976	0.639263	0.538882	6.694851	0.086856	[ 7, 8 ]	[ 7, 19 ]	CCc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(C)(=O)=O)cc1	CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(C)=O	CCCNC(=O)CC	CCc1ccc(NS(C)(=O)=O)cc1
6.427618	Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1	O=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2	[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2]	[O][=C][Branch2][Ring1][O][C][NH1+1][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]	4.588481	0.117577	0.87742	0.367339	0.466375	6.427618	0.053452	[ 9, 17 ]	[ 9, 17 ]	O=C(C[NH+]1CCN([SH](=O)=O)CC1)NC12CC3CC(CC(C3)C1)C2	Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](C)CC1	Cc1ccc([N+](=O)[O-])cc1	O=CNC12CC3CC(CC(C3)C1)C2
8.455053	COc1ccc(CC(=O)NC[C@@H]2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)cc1	O=C(Cc1ccccc1)NC[C@@H]1CCCN(C(=O)CCC2=NNC(=O)CC2)C1	[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][Ring1][P][C][=C][Ring2][Ring1][N]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][Ring1][P]	2.984819	0.575766	1.6387	0.460579	0.675343	8.455053	0.306882	[ 5, 19 ]	[ 8, 15 ]	NC[C@@H]1CCCN(C(=O)CCC2=NNC(=O)CC2)C1	COc1ccc(CC(=O)NC[C@@H]2CCCNC2)cc1	COc1ccc(CC=O)cc1	O=CCCC1=NNC(=O)CC1
7.46225	COc1ccc(C(=O)N2CCC[C@H](C)C2)cc1OC1CCN(C(C)=O)CC1	O=C(c1cccc(OC2CCNCC2)c1)N1CCCCC1	[C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2]	[O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1]	2.584073	0.690265	2.957	0.622043	0.813006	7.46225	0.182781	[ 7, 16 ]	[ 7, 17 ]
7.865694	CC(C)CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1	O=C(Nc1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1	[C][C][Branch1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][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][C][=C][Ring2][Ring1][Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]	2.333408	0.761883	4.1031	0.762415	0.802402	7.865694	0.233212	[ 5, 17 ]	[ 5, 12 ]
9.490627	Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(O)cc2)cc1	O=C(C1=CC(=O)N(c2ccccc2)[C@H]1c1ccccc1)c1ccccc1	[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C@H1][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N]	[O][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.509296	0.71163	4.48352	0.809009	0.649169	9.490627	0.436328	[ 4, 19 ]	[ 4, 6 ]
9.441357	O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccnc2ccccc12	O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccnc2ccccc12	[O][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]	[O][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]	2.184505	0.804427	4.6083	0.824291	0.389848	9.441357	0.43017	[ 7, 20 ]	[ 1, 7 ]
10.389516	c1ccc(C[NH2+][C@@H](Cc2ccccc2)c2ccc3c(c2)OCO3)cc1	c1ccc(C[NH2+][C@@H](Cc2ccccc2)c2ccc3c(c2)OCO3)cc1	[C][=C][C][=C][Branch2][Ring1][=C][C][NH2+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]	[C][=C][C][=C][Branch2][Ring1][=C][C][NH2+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]	3.131269	0.533923	3.4627	0.68398	0.750116	10.389516	0.54869	[ 3, 7 ]	[ 5, 13 ]	c1ccc(CCc2ccc3c(c2)OCO3)cc1	c1ccc(CC[NH2+]Cc2ccccc2)cc1	[NH3+]Cc1ccccc1	c1ccc2c(c1)OCO2
9.673227	Cc1cccc(NC(=S)NC[C@@H]2CCC[N@@H+](C)C2)c1C	S=C(NC[C@@H]1CCC[NH2+]C1)Nc1ccccc1	[C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][N][C][C@@H1][C][C][C][N@@H1+1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C][C]	[S][=C][Branch1][O][N][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	4.005731	0.284077	1.51454	0.445372	0.737783	9.673227	0.459153	[ -1, -1 ]	[ 5, 10 ]	C[N@@H+]1CCC[C@@H](CNC(N)=S)C1	CNC(=S)Nc1cccc(C)c1C	Cc1ccccc1C	C[NH+]1CCCCC1
7.793091	Cc1ccc(CNC(=O)c2sccc2N(C)S(=O)(=O)c2ccccc2)cc1	O=C(NCc1ccccc1)c1sccc1NS(=O)(=O)c1ccccc1	[C][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2]	[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.1231	0.821971	3.81162	0.726715	0.684158	7.793091	0.224136	[ 4, 18 ]	[ 5, 15 ]	CN(c1ccsc1C(N)=O)S(=O)(=O)c1ccccc1	CNc1ccsc1C(=O)NCc1ccc(C)cc1	Cc1ccc(C)cc1	O=[SH](=O)c1ccccc1
9.314186	Cc1cc(OCC(=O)Nc2ccccc2N2CC[NH+](C)CC2)ccc1Cl	O=C(COc1ccccc1)Nc1ccccc1N1CC[NH2+]CC1	[C][C][=C][C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch2][Cl]	[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]	2.927099	0.592258	2.00062	0.504907	0.841103	9.314186	0.414273	[ 4, 14 ]	[ 4, 14 ]	CC(=O)Nc1ccccc1N1CC[NH+](C)CC1	Cc1cc(OCC(=O)Nc2ccccc2)ccc1Cl	Cc1cc(O)ccc1Cl	C[NH+]1CCNCC1
9.154816	Cc1ccc(N(CC(=O)NCCSC2CCCC2)S(C)(=O)=O)c(C)c1	O=C(CNc1ccccc1)NCCSC1CCCC1	[C][C][=C][C][=C][Branch2][Ring1][N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][S][C][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2]	[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C][C][C][C][C][Ring1][Branch1]	2.449366	0.728752	2.86144	0.610339	0.700068	9.154816	0.394352	[ 4, 8 ]	[ 4, 6 ]	CS(=O)(=O)NCC(=O)NCCSC1CCCC1	Cc1ccc(N(C)S(C)(=O)=O)c(C)c1	Cc1cccc(C)c1	O=CNCCSC1CCCC1
9.08549	CC(C)c1ccc(N[C@H]2CCCN(C(=O)CCc3nc(-c4ccccc4)no3)C2)cc1	O=C(CCc1nc(-c2ccccc2)no1)N1CCC[C@H](Nc2ccccc2)C1	[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C@H1][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][=N][O][Ring1][O][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N]	[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@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N]	2.651699	0.670943	4.8957	0.859492	0.591109	9.08549	0.385686	[ 7, 16 ]	[ 7, 16 ]	O=C(CCc1nc(-c2ccccc2)no1)N1CCCCC1	CCC(=O)N1CCC[C@H](Nc2ccc(C(C)C)cc2)C1	CC(C)c1ccc(N)cc1	c1ccc(-c2ncon2)cc1
11.24319	O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CC[N@@H+]2CCC[C@@H]2C1	O=C(c1cc2nc(-c3ccco3)ccn2n1)N1CC[N@@H+]2CCC[C@@H]2C1	[O][=C][Branch2][Ring2][C][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#C][N][=Ring2][Ring1][C][N][C][C][N@@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2]	[O][=C][Branch2][Ring1][#Branch1][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][N][Ring1][O][N][=Ring1][=C][N][C][C][N@@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2]	4.452403	0.156456	1.5112	0.444963	0.7008	11.24319	0.655399	[ -1, -1 ]	[ 1, 6 ]	FC(F)(F)c1cc(-c2ccco2)nc2ccnn12	O=C(c1cc2nccc(C(F)(F)F)n2n1)N1CC[N@@H+]2CCC[C@@H]2C1	O=CN1CC[N@@H+]2CCC[C@@H]2C1	c1ccoc1
8.701653	O=C(Nc1ccnn1C1CCCCC1)[C@@H]1CCCN(C(=O)C2CC2)C1	O=C(Nc1ccnn1C1CCCCC1)[C@@H]1CCCN(C(=O)C2CC2)C1	[O][=C][Branch1][P][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O]	[O][=C][Branch1][P][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O]	2.767891	0.637745	2.9754	0.624296	0.912933	8.701653	0.337707	[ 7, 13 ]	[ 1, 18 ]	O=C[C@@H]1CCCN(C(=O)C2CC2)C1	O=C(Nc1ccnn1C1CCCCC1)[C@@H]1CCCNC1	Nc1ccnn1C1CCCCC1	O=CC1CC1
6.778013	CCOCCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	O=S(=O)(Nc1ccccc1)c1ccccc1	[C][C][O][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]	[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.162513	0.81071	2.75032	0.596729	0.499937	6.778013	0.097252	[ 8, 10 ]	[ 9, 20 ]	COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1OC	CCOCCCNC(=O)CN(c1ccc(C)cc1)[SH](=O)=O	CCOCCCNC(C)=O	COc1ccccc1OC
8.698567	COCCn1c(C[N@H+]2CCC[C@@H]2c2ccccn2)c[nH+]c1S(=O)(=O)CC(C)(C)C	c1ccc([C@H]2CCC[N@@H+]2Cc2c[nH+]c[nH]2)nc1	[C][O][C][C][N][C][Branch1][P][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][NH1+1][=C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C]	[C][=C][C][=C][Branch1][S][C@H1][C][C][C][N@@H1+1][Ring1][Branch1][C][C][=C][NH1+1][=C][NH1][Ring1][Branch1][N][=C][Ring1][P]	5.100235	0	1.0834	0.392567	0.690516	8.698567	0.337321	[ 6, 20 ]	[ 6, 20 ]	COCCn1c(C)c[nH+]c1S(=O)(=O)CC(C)(C)C	COCCn1c[nH+]cc1C[N@H+]1CCC[C@@H]1c1ccccn1	c1ccc([C@H]2CCC[NH2+]2)nc1	CC(C)(C)C[SH](=O)=O
6.895963	CC1(C)NC(=O)N(C[C@@H](O)C[NH+]2CCN(CCc3ccccn3)CC2)C1=O	O=C1CNC(=O)N1CCC[NH+]1CCN(CCc2ccccn2)CC1	[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][Ring2][Ring1][=Branch2][=O]	[O][=C][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][NH1+1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C]	4.042352	0.273614	-1.4841	0.078103	0.505032	6.895963	0.111995	[ 6, 14 ]	[ 7, 14 ]	OCC[NH+]1CCN(CCc2ccccn2)CC1	CC1(C)NC(=O)N(C[C@@H](O)C[NH+]2CCNCC2)C1=O	CN1C(=O)NC(C)(C)C1=O	CCc1ccccn1
10.546953	O=C(NCC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1)c1cncc(O)c1	O=C(NCC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1)c1cccnc1	[O][=C][Branch2][Ring2][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=N][C][=C][N][=C][C][Branch1][C][O][=C][Ring1][#Branch1]	[O][=C][Branch2][Ring1][P][N][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]	3.130496	0.534144	2.9887	0.625925	0.612566	10.546953	0.568369	[ 3, 11 ]	[ 2, 11 ]	CC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1	O=C(NCC(=O)N1CCCCC1)c1cncc(O)c1	NC(=O)c1cncc(O)c1	Fc1ccc(Cc2cnco2)cc1
7.560101	CC(C)(C)COC(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1	O=C1CCC2(CCNCC2)CN1Cc1ccccc1	[C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring1]	[O][=C][C][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.893172	0.601951	4.0739	0.758839	0.803417	7.560101	0.195013	[ 5, 16 ]	[ 7, 16 ]	O=C1CCC2(CCNCC2)CN1Cc1ccccc1	CC(C)(C)COC(=O)N1CCC2(CCC(=O)NC2)CC1	CC(C)(C)COC=O	Cc1ccccc1
10.338741	Cc1ccccc1C[N@@H+]1C[C@H]2COC[C@@]2(COCC(=O)N2CCCC2)C1	O=C(COC[C@@]12COC[C@@H]1C[N@@H+](Cc1ccccc1)C2)N1CCCC1	[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N@@H1+1][C][C@H1][C][O][C][C@@][Ring1][Branch1][Branch1][#C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][C]	[O][=C][Branch2][Ring1][O][C][O][C][C@@][C][O][C][C@@H1][Ring1][Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][N][C][C][C][C][Ring1][Branch1]	4.462458	0.153583	0.66532	0.341361	0.811773	10.338741	0.542343	[ 7, 17 ]	[ 7, 15 ]	O=C(COC[C@]12C[NH2+]C[C@H]1COC2)N1CCCC1	Cc1ccccc1C[N@@H+]1C[C@H]2COC[C@@]2(C)C1	Cc1ccccc1C	O=C(CO)N1CCCC1
7.469426	CCc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1	O=C(COc1ccccc1)NCc1ccccc1	[C][C][C][=C][C][=C][Branch2][Ring2][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N]	[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.640763	0.674068	4.5798	0.820801	0.547521	7.469426	0.183678	[ 5, 11 ]	[ 7, 18 ]	CC(C)CNC(=O)[C@H](C)N(C=O)Cc1ccc(Br)cc1	CCc1ccc(OCC(=O)NCc2ccc(Br)cc2)cc1	CCc1ccc(OC)cc1	CCC(=O)NCC(C)C
8.712041	COCc1nc(NCc2ccccc2-n2cccn2)cc([C@H]2C[C@@H]([NH3+])C2)n1	c1ccc(-n2cccn2)c(CNc2cc(C3CCC3)ncn2)c1	[C][O][C][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][C][Branch1][#Branch2][C@H1][C][C@@H1][Branch1][C][NH3+1][C][Ring1][Branch1][=N][Ring2][Ring1][Branch2]	[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1]	3.133695	0.53323	1.9087	0.493648	0.667151	8.712041	0.339005	[ -1, -1 ]	[ 6, 20 ]	COCc1nc(N)cc([C@H]2C[C@@H]([NH3+])C2)n1	COCc1nccc(NCc2ccccc2-n2cccn2)n1	Cc1ccccc1-n1cccn1	[NH3+]C1CCC1
11.437406	O=C(NCCc1ccccc1)c1cc2occc2n1Cc1ccccc1	O=C(NCCc1ccccc1)c1cc2occc2n1Cc1ccccc1	[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.015071	0.852837	4.2551	0.781032	0.568145	11.437406	0.679676	[ 10, 18 ]	[ 10, 18 ]
8.634616	COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4cnn(C)c4)C3)n2)cc1	O=C(c1cn[nH]c1)N1CC[C@@H](c2nccc(Oc3ccccc3)n2)C1	[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O]	[O][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][=N][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][Ring2][Ring1][C]	2.920901	0.594028	2.94912	0.621078	0.66284	8.634616	0.329327	[ 6, 16 ]	[ 6, 16 ]	Cc1ccnc([C@@H]2CCN(C(=O)c3cnn(C)c3)C2)n1	COc1ccc(Oc2cc(C)nc([C@@H]3CCNC3)n2)cc1	COc1ccc(O)cc1	Cn1cc(C=O)cn1
8.151456	Cc1nc(C)c(CCNS(=O)(=O)c2cc(Cl)ccc2Cl)s1	O=S(=O)(NCCc1cncs1)c1ccccc1	[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][S][Ring2][Ring1][Ring2]	[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][=C][N][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.302895	0.770602	3.58774	0.699295	0.881055	8.151456	0.268932	[ 5, 11 ]	[ 6, 11 ]	CNS(=O)(=O)c1cc(Cl)ccc1Cl	Cc1nc(C)c(CCN[SH](=O)=O)s1	Cc1nc(C)c(C)s1	Clc1ccc(Cl)cc1
9.163181	CC(=O)c1cccc(OCC(=O)Nc2ccccc2C(N)=O)c1	O=C(COc1ccccc1)Nc1ccccc1	[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring2]	[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	1.722488	0.936432	2.0056	0.505517	0.796986	9.163181	0.395398	[ -1, -1 ]	[ 7, 12 ]	NC(=O)c1ccccc1NC(=O)CO	CC(=O)c1cccc(OCC(N)=O)c1	CC(=O)c1ccccc1	NC(=O)c1ccccc1
8.442686	COc1ccc(O)c(C[NH+]2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1	c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1	[C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][N][C][NH1+1][C][C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][Ring1][S][=C][Ring2][Ring1][Branch2]	[C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2]	3.215044	0.509987	1.2097	0.408036	0.599331	8.442686	0.305336	[ 8, 13 ]	[ 8, 13 ]	O=[N+]([O-])c1cccc(CN2CC[NH2+]CC2)c1	COc1ccc(O)c(C[NH+]2CCN(C)CC2)c1	COc1ccc(O)c(C)c1	O=[N+]([O-])c1ccccc1
6.202803	CCN(CC(=O)[O-])c1cc(OC)ccc1OC	c1ccccc1	[C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C]	[C][=C][C][=C][C][=C][Ring1][=Branch1]	2.541767	0.702352	0.28	0.294168	0.712035	6.202803	0.02535	[ -1, -1 ]	[ 3, 6 ]	CCN(C)c1cc(OC)ccc1OC	CCNCC(=O)[O-]	O=C[O-]	COc1ccc(OC)cc1
10.905513	CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)NCc2ccncc2)cc1	O=C(NCc1ccncc1)c1ccccc1	[C][C][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S]	[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.354789	0.755775	2.0884	0.515658	0.802607	10.905513	0.613189	[ 7, 11 ]	[ 4, 11 ]	O=C(NCc1ccncc1)c1ccc([SH](=O)=O)cc1	CC[C@H](C)NS(=O)(=O)c1ccccc1	CC[C@H](C)N	O=CNCc1ccncc1
8.619732	C[C@@H]1C[NH+]([C@H]2CCC(=O)N(Cc3ccc(Cl)cc3)CC2)C[C@H](C)O1	O=C1CC[C@H]([NH+]2CCOCC2)CCN1Cc1ccccc1	[C][C@@H1][C][NH1+1][Branch2][Ring1][O][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1]	[O][=C][C][C][C@H1][Branch1][=Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	4.470042	0.151417	1.9132	0.4942	0.902297	8.619732	0.327467	[ 3, 9 ]	[ 3, 9 ]	O=C1CCCCCN1Cc1ccc(Cl)cc1	C[C@@H]1C[NH+]([C@@H]2CCNC(=O)CC2)C[C@H](C)O1	C[C@@H]1C[NH2+]C[C@H](C)O1	Cc1ccc(Cl)cc1
6.710772	COCCC(=O)N1CCN(C(C)=O)C[C@@H]1C(N)=O	C1CNCCN1	[C][O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][=Branch2][C][Branch1][C][N][=O]	[C][C][N][C][C][N][Ring1][=Branch1]	2.762695	0.63923	-1.4325	0.084423	0.667751	6.710772	0.088847	[ -1, -1 ]	[ 5, 14 ]
9.194742	CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1ccc(F)cc1	O=C1NC(=O)[C@H]2[C@@H]1[C@@H](C(=O)c1ccccc1)N1c3ccccc3C=C[C@H]21	[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@H1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C@@H1][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]	[O][=C][N][C][=Branch1][C][=O][C@H1][C@@H1][Ring1][=Branch1][C@@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C@H1][Ring2][Ring1][Branch1][Ring1][#Branch2]	3.73908	0.360263	3.6923	0.712101	0.551412	9.194742	0.399343	[ -1, -1 ]	[ 3, 21 ]
7.417393	COC[C@@H](C)NC(=O)C1CCN(C(=O)c2c(C)ncn2C)CC1	O=C(c1cnc[nH]1)N1CCCCC1	[C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][Ring1][=Branch1][C][C][C][Ring1][#C]	[O][=C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1]	2.913933	0.596019	0.73182	0.349506	0.866999	7.417393	0.177174	[ 5, 11 ]	[ 5, 11 ]	Cc1ncn(C)c1C(=O)N1CCC(C=O)CC1	COC[C@@H](C)NC(=O)C1CCNCC1	COC[C@@H](C)N	Cc1ncn(C)c1C=O
9.795586	COc1ccc2ccccc2c1/C=C(/Sc1nc2ccccc2[nH]1)C(=O)[O-]	C(=C/c1cccc2ccccc12)\Sc1nc2ccccc2[nH]1	[C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][/C][=C][Branch1][#C][/S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][O-1]	[C][=Branch1][S][=C][/C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][\S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]	2.7437	0.644657	3.6078	0.701752	0.425854	9.795586	0.474448	[ 11, 14 ]	[ 11, 14 ]	C=C(Sc1nc2ccccc2[nH]1)C(=O)[O-]	COc1ccc2ccccc2c1/C=C(/S)C(=O)[O-]	COc1ccc2ccccc2c1	c1ccc2[nH]cnc2c1
7.776918	Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1	O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1	[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]	[O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]	2.118147	0.823387	4.80224	0.848045	0.423326	7.776918	0.222115	[ 7, 21 ]	[ 7, 17 ]	O=C(CSc1nnn[nH]1)Nc1ccc(Oc2ccccc2)cc1	Cc1cccc(C)c1-n1nnnc1SCC(N)=O	Cc1cccc(C)c1	c1ccc(Oc2ccccc2)cc1
8.061074	CC1CCC(NC(=O)C(=O)Nc2ccccc2C(F)(F)F)CC1	O=C(Nc1ccccc1)C(=O)NC1CCCCC1	[C][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1]	2.109689	0.825803	3.3388	0.668805	0.818217	8.061074	0.257634	[ 4, 10 ]	[ 4, 10 ]	NC(=O)C(=O)Nc1ccccc1C(F)(F)F	CC1CCC(NC(=O)C(N)=O)CC1	CC1CCCCC1	FC(F)(F)c1ccccc1
11.552116	C[C@H](CC[NH2+][C@H]1CC2(CCC2)Oc2ccccc21)[S@@](C)=O	c1ccc2c(c1)CCC1(CCC1)O2	[C][C@H1][Branch2][Ring1][=Branch2][C][C][NH2+1][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][S@@][Branch1][C][C][=O]	[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring1][#Branch2]	5.114641	0	2.1534	0.523619	0.905567	11.552116	0.694015	[ -1, -1 ]	[ 1, 4 ]	CC[NH2+][C@H]1CC2(CCC2)Oc2ccccc21	C[C@H](CC[NH3+])[S@@](C)=O	CC[S@@](C)=O	c1ccc2c(c1)CCC1(CCC1)O2
9.10906	CCc1ccc(N2C[C@H](c3noc(-c4ccc(C)c(F)c4)n3)CC2=O)cc1	O=C1C[C@@H](c2noc(-c3ccccc3)n2)CN1c1ccccc1	[C][C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C@H1][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring1][=N][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2]	[O][=C][C][C@@H1][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.728658	0.648955	4.26702	0.782492	0.69284	9.10906	0.388632	[ 5, 12 ]	[ 5, 8 ]	Cc1ccc(-c2nc([C@H]3CNC(=O)C3)no2)cc1F	CCc1ccc(N2CCCC2=O)cc1	CCc1ccccc1	Cc1ccc(-c2ncno2)cc1F
6.163073	CS(=O)(=O)c1ccc(CC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1	O=C(Cc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3	[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][C][O][Ring1][=Branch2]	2.254875	0.784321	2.6522	0.584711	0.718407	6.163073	0.020384	[ -1, -1 ]	[ 3, 11 ]	O=C(Cc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3	CS(=O)(=O)c1ccc(CC(N)=O)cc1	C[SH](=O)=O	c1nc2cc3c(cc2s1)OCCO3
10.689924	Cc1cc(O)nc2nnc(SCC(=O)c3ccc(Cl)cc3)n12	O=C(CSc1nnc2ncccn12)c1ccccc1	[C][C][=C][C][Branch1][C][O][=N][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch1][Ring1][S]	[O][=C][Branch1][S][C][S][C][=N][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.456525	0.726707	2.76672	0.598737	0.583435	10.689924	0.58624	[ -1, -1 ]	[ 9, 13 ]	O=C(CS)c1ccc(Cl)cc1	Cc1cc(O)nc2nnc(SCC=O)n12	Cc1cc(O)nc2nncn12	Clc1ccccc1
6.701123	CC1(C)Cc2c(sc(NC(=O)N3CCC(Cc4ccccc4)CC3)c2C(=O)[O-])CO1	O=C(Nc1cc2c(s1)COCC2)N1CCC(Cc2ccccc2)CC1	[C][C][Branch1][C][C][C][C][=C][Branch2][Ring2][#Branch1][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][O][Ring2][Ring1][=N]	[O][=C][Branch1][P][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]	2.859421	0.611594	3.4495	0.682363	0.810316	6.701123	0.08764	[ 7, 14 ]	[ 8, 24 ]	CC1(C)Cc2c(sc(N)c2C(=O)[O-])CO1	CC1(C)Cc2cc(NC(=O)N3CCC(Cc4ccccc4)CC3)sc2CO1	O=CN1CCC(Cc2ccccc2)CC1	O=C[O-]
7.177966	Cc1nc(NC(=O)COc2cccc([N+](=O)[O-])c2)sc1-c1ccccn1	O=C(COc1ccccc1)Nc1ncc(-c2ccccn2)s1	[C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][S][C][=Ring2][Ring1][Ring1][C][=C][C][=C][C][=N][Ring1][=Branch1]	[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O]	2.228865	0.791753	3.43922	0.681104	0.525986	7.177966	0.147246	[ 3, 19 ]	[ 3, 13 ]	NC(=O)COc1cccc([N+](=O)[O-])c1	Cc1nc(NC(=O)COc2ccccc2)sc1-c1ccccn1	Cc1ncsc1-c1ccccn1	O=[NH+][O-]
9.112178	O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O)Nc1cccc(Cl)c1	O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O)Nc1ccccc1	[O][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][=Branch1][=C][/C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][C][Ring2][Ring1][Ring1][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]	[O][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][Ring1][=C][/C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	2.267431	0.780734	4.7543	0.842173	0.652998	9.112178	0.389022	[ 1, 8 ]	[ 1, 8 ]	CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O	C=C1SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O	O=CNc1cccc(Cl)c1	Fc1ccccc1N1CCCC1
8.543272	CC(C)Oc1ccc([C@@H]2CN(C(=O)c3cnccn3)CC[N@@H+]2C)cc1	O=C(c1cnccn1)N1CC[NH2+][C@H](c2ccccc2)C1	[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][N@@H1+1][Ring1][=C][C][C][=C][Ring2][Ring1][Branch1]	[O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]	3.947092	0.300831	0.9756	0.379364	0.90047	8.543272	0.317909	[ 7, 10 ]	[ 7, 10 ]	C[NH+]1CCN(C(=O)c2cnccn2)CC1	CC(C)Oc1ccc([C@@H]2CNCC[N@@H+]2C)cc1	CC(C)Oc1ccccc1	O=Cc1cnccn1
8.055909	Cc1ccccc1CN(c1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(C)(=O)=O	O=C(c1ccc(NCc2ccccc2)cc1)N1CC[NH2+]CC1	[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O]	[O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][NH2+1][C][C][Ring1][=Branch1]	3.048619	0.557537	0.93172	0.373989	0.809517	8.055909	0.256989	[ 7, 14 ]	[ 12, 23 ]	Cc1ccccc1CN(c1ccccc1)S(C)(=O)=O	Cc1ccccc1CNc1ccc(C(=O)N2CC[NH+](C)CC2)cc1	C[NH+]1CCN(C=O)CC1	C[SH](=O)=O
9.844447	O=C(NCCNC(=O)c1cccc(F)c1)c1cccc(F)c1	O=C(NCCNC(=O)c1ccccc1)c1ccccc1	[O][=C][Branch2][Ring1][Ring2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]	[O][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	1.682067	0.947981	2.1246	0.520092	0.831418	9.844447	0.480556	[ 7, 14 ]	[ 7, 14 ]
8.575061	CCn1ncc(Cl)c1C(=O)N[C@@H](Cn1cccn1)C(C)(C)C	O=C(NCCn1cccn1)c1ccn[nH]1	[C][C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C]	[O][=C][Branch1][O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=N][NH1][Ring1][Branch1]	3.20422	0.51308	2.5976	0.578024	0.919464	8.575061	0.321883	[ 7, 11 ]	[ 7, 11 ]
10.414669	Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2c[nH+]c3cnccn23)cc1	O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)NCc1c[nH+]c2cnccn12	[C][C][=C][C][=C][Branch2][Ring1][P][C][N@H1+1][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][NH1+1][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][N]	[O][=C][Branch2][Ring1][=Branch1][C][C@H1][C][=Branch1][C][=O][N][C][C][N@@H1+1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][NH1+1][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1]	4.934009	0.018855	-0.95338	0.143105	0.503078	10.414669	0.551834	[ 5, 17 ]	[ 5, 13 ]	O=C(C[C@@H]1[NH2+]CCNC1=O)NCc1c[nH+]c2cnccn12	Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2C)cc1	Cc1ccc(C)cc1	O=CNCc1c[nH+]c2cnccn12
7.156869	CSCc1noc(C[N@@H+](C)Cc2nc(-c3cccnc3)no2)n1	c1cncc(-c2noc(C[NH2+]Cc3ncno3)n2)c1	[C][S][C][C][=N][O][C][Branch2][Ring1][Branch2][C][N@@H1+1][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][=N][Ring2][Ring1][Ring2]	[C][=C][N][=C][C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][NH2+1][C][C][=N][C][=N][O][Ring1][Branch1][=N][Ring1][=N][=C][Ring2][Ring1][Ring1]	3.970625	0.294107	0.5925	0.332442	0.671221	7.156869	0.144609	[ 6, 13 ]	[ 7, 13 ]	C[NH2+]Cc1nc(-c2cccnc2)no1	CSCc1noc(C[N@@H+](C)Cc2ncno2)n1	CSCc1noc(C)n1	c1ccncc1
8.925284	O=C([O-])c1cccc(CSc2nc3ccccc3o2)c1	c1ccc(CSc2nc3ccccc3o2)cc1	[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][P]	[C][=C][C][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][P]	2.449724	0.72865	2.4836	0.564061	0.688527	8.925284	0.36566	[ -1, -1 ]	[ 2, 9 ]	c1ccc(CSc2nc3ccccc3o2)cc1	O=C([O-])c1cccc(CS)c1	O=C[O-]	c1ccc2ocnc2c1

10.038073

Cc1ccn2cc(C[N@@H+]3CCC[C@H](CNC(=O)c4sccc4C)C3)nc2c1

O=C(NC[C@H]1CCC[N@@H+](Cc2cn3ccccc3n2)C1)c1cccs1

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

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

4.303561

0.198983

2.23754

0.533924

0.709956

10.038073

0.504759

[ 6, 13 ]

[ 6, 12 ]

Cc1ccsc1C(=O)NC[C@H]1CCC[N@@H+](C)C1

Cc1ccn2cc(C[NH+]3CCCCC3)nc2c1

Cc1ccn2ccnc2c1

CNC(=O)c1sccc1C

8.049915

CCCCNC(=O)CN1C(=O)N[C@@H](c2ccc(OC)cc2)C2=C1COC2=O

O=C1NC2=C(C(=O)OC2)[C@H](c2ccccc2)N1

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

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

2.942951

0.587728

1.4887

0.442207

0.557519

8.049915

0.256239

[ 7, 12 ]

COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)OC3)cc1

CCCCNC(=O)CN1C(=O)NCC2=C1COC2=O

CCCCNC(C)=O

COc1ccccc1

11.939644

O=C([O-])CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1

c1ccc([C@@H]2C[NH2+]Cc3ccccc3O2)cc1

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

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

4.218157

0.223384

0.3452

0.302153

0.885576

11.939644

0.742455

[ -1, -1 ]

[ 4, 14 ]

7.131331

C[C@H](C(=O)N1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1

O=C(C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCCCC1

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

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

3.651295

0.385344

0.8556

0.364666

0.785855

7.131331

0.141416

[ 9, 16 ]

O=S(=O)(c1ccc2c(c1)CCCC2)N1CC[NH2+]CC1

C[C@H](C(=O)N1CCCCC1)[NH+]1CCN([SH](=O)=O)CC1

CCC(=O)N1CCCCC1

c1ccc2c(c1)CCCC2

6.697551

CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O

O=C(CNc1ccccc1)NCc1ccccc1

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

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

3.030918

0.562595

2.63144

0.582169

0.569952

6.697551

0.087194

[ 6, 8 ]

[ 7, 19 ]

CC[C@H](NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O)C(=O)NC

CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(C)=O

COc1cccc(C)c1

Cc1cccc(C)c1NS(C)(=O)=O

9.958178

N/C(=[NH+]\OC(=O)CCc1ccccc1)c1cccnc1

O=C(CCc1ccccc1)O[NH+]=Cc1cccnc1

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

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

2.824346

0.621615

-0.0415

0.254791

0.34567

9.958178

0.494772

[ 1, 7 ]

[ 1, 5 ]

7.912249

Cc1c(C(=O)N(C)[C@@H](c2ccccn2)C2CC2)n(C)c2c(C)cccc12

O=C(N[C@@H](c1ccccn1)C1CC1)c1cc2ccccc2[nH]1

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

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

3.192673

0.516379

4.41344

0.800425

0.700849

7.912249

0.239031

[ 2, 7 ]

CN(C=O)[C@@H](c1ccccn1)C1CC1

Cc1c(C(=O)N(C)CC2CC2)n(C)c2c(C)cccc12

Cc1cn(C)c2c(C)cccc12

c1ccncc1

9.906035

CCNC(=O)NC(=O)COC(=O)c1sccc1-c1ccc(C)cc1

c1ccc(-c2ccsc2)cc1

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

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

2.103576

0.82755

2.72602

0.593753

0.815445

9.906035

0.488254

[ 5, 16 ]

[ 7, 16 ]

COC(=O)c1sccc1-c1ccc(C)cc1

CCNC(=O)NC(=O)COC(=O)c1cccs1

CCNC(=O)NC=O

Cc1ccccc1

7.921652

Fc1cccc(CSc2nnc(-c3ccco3)n2Cc2ccco2)c1

c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1

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

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

2.279733

0.777219

4.6108

0.824598

0.47278

7.921652

0.240207

[ 5, 17 ]

[ 6, 11 ]

10.81517

O=C(/[NH+]=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)c1ccccc1

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

3.750207

0.357084

0.678

0.342914

0.838872

10.81517

0.601896

[ 1, 12 ]

[ 2, 12 ]

10.630995

N#Cc1c(NC(=O)[C@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)sc2c1CCC2

O=C(Nc1cc2c(s1)CCC2)[C@H]1C[C@@H]2C=C[C@H]1C2

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

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

4.778732

0.063219

1.23518

0.411157

0.845224

10.630995

0.578874

[ -1, -1 ]

[ 6, 8 ]

O=C([O-])[C@H]1C[C@H]2C=C[C@@H]1C2

N#Cc1c(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)sc2c1CCC2

N#Cc1c(NC=O)sc2c1CCC2

O=C[O-]

10.333835

O=C(c1ccn(C(F)F)n1)N(CCc1ccccc1)Cc1cccnc1

O=C(c1cc[nH]n1)N(CCc1ccccc1)Cc1cccnc1

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

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

2.361351

0.7539

3.5583

0.695689

0.650404

10.333835

0.541729

[ 1, 10 ]

O=CN(CCc1ccccc1)Cc1cccnc1

O=C(NCc1cccnc1)c1ccn(C(F)F)n1

FC(F)n1cccn1

CCc1ccccc1

6.09799

CO[C@@]1(C(=O)N(C)c2ncccc2C)CCSC1

O=C(Nc1ccccn1)C1CCSC1

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

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

3.708976

0.368864

1.87492

0.489511

0.837451

6.09799

0.012249

[ -1, -1 ]

[ 2, 6 ]

Cc1cccnc1N(C)C=O

CNC(=O)[C@]1(OC)CCSC1

CO[C@H]1CCSC1

Cc1cccnc1

11.360509

CCOC(=O)c1nnn(/N=C\c2ccc(F)cc2)c1OCC(=O)c1ccccc1

O=C(COc1cnnn1/N=C\c1ccccc1)c1ccccc1

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

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

2.532461

0.705011

2.7378

0.595195

0.330046

11.360509

0.670064

[ 8, 18 ]

CCOC(=O)c1nn[nH]c1OCC(=O)c1ccccc1

CCOC(=O)c1cn(/N=C\c2ccc(F)cc2)nn1

N=Cc1ccc(F)cc1

O=C(CO)c1ccccc1

8.817282

S=C(NCc1ccccc1)N1CCn2cccc2[C@@H]1c1cccs1

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

2.835487

0.618432

4.0293

0.753376

0.718103

8.817282

0.35216

[ -1, -1 ]

[ 9, 18 ]

c1csc([C@@H]2NCCn3cccc32)c1

S=C(NCc1ccccc1)N1CCn2cccc2C1

S=CNCc1ccccc1

c1ccsc1

7.302764

Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)c1

O=C(c1cccc(OCc2cnoc2)c1)N1CCOC[C@H](Cc2cccc3ncccc23)C1

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

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

2.985512

0.575568

4.74994

0.841639

0.403906

7.302764

0.162845

[ 8, 22 ]

[ 13, 22 ]

O=CN1CCOC[C@H](Cc2cccc3ncccc23)C1

Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@H](C)C2)c1

Cc1noc(C)c1COc1ccccc1

c1ccc2ncccc2c1

7.311671

O=C(NC[C@H]1CCC2(CC[NH+](Cc3ccncc3)CC2)O1)c1ccc(N2CCOCC2)cc1

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

4.24299

0.216289

1.4447

0.436818

0.695939

7.311671

0.163959

[ 1, 24 ]

[ 3, 10 ]

c1cc(C[NH+]2CCC3(CCCO3)CC2)ccn1

O=C(NC[C@H]1CCC2(CC[NH2+]CC2)O1)c1ccc(N2CCOCC2)cc1

CNC(=O)c1ccc(N2CCOCC2)cc1

Cc1ccncc1

10.538347

CC[N@@H+](Cc1n[nH]c(C)c1Cl)C1CCOCC1

c1cc(C[NH2+]C2CCOCC2)n[nH]1

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

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

4.579149

0.120243

0.95532

0.37688

0.844792

10.538347

0.567293

[ -1, -1 ]

[ 3, 10 ]

CC[N@@H+](C)C1CCOCC1

CC[NH2+]Cc1n[nH]c(C)c1Cl

Cc1[nH]ncc1Cl

C1CCOCC1

9.557055

Cc1occc1C(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1

O=C(c1ccoc1)N1CCOc2ccc(-c3ccccc3)cc2C1

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

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

2.459944

0.72573

4.64882

0.829254

0.699297

9.557055

0.444632

[ 7, 16 ]

Oc1cc(-c2cccc(Cl)c2)cc2c1OCCNC2

Cc1occc1C(=O)N1CCOc2c(O)cccc2C1

Cc1occc1C=O

Clc1ccccc1

10.263544

Cc1ccc(Nc2nn[nH]c2C(=O)NCc2ccc(F)cc2)cc1C

O=C(NCc1ccccc1)c1[nH]nnc1Nc1ccccc1

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

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

2.397288

0.743632

3.23424

0.655999

0.666345

10.263544

0.532943

[ 5, 12 ]

O=C(NCc1ccc(F)cc1)c1cnn[nH]1

Cc1ccc(Nc2nn[nH]c2C=O)cc1C

Cc1ccc(N)cc1C

NCc1ccc(F)cc1

7.785395

COc1ccc(NC(=O)[C@]23C[C@H]2CN(Cc2ccccc2)S3(=O)=O)cc1OC

O=C(Nc1ccccc1)[C@]12C[C@H]1CN(Cc1ccccc1)S2(=O)=O

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

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

3.458958

0.440298

2.2466

0.535034

0.801115

7.785395

0.223174

[ 5, 13 ]

[ 8, 13 ]

O=S1(=O)[C@@H]2C[C@H]2CN1Cc1ccccc1

COc1ccc(NC(=O)[C@]23C[C@H]2CNS3(=O)=O)cc1OC

COc1ccc(NC=O)cc1OC

Cc1ccccc1

8.880049

Cc1ccccc1NC(=O)CCNC(=O)c1ccccc1

O=C(CCNC(=O)c1ccccc1)Nc1ccccc1

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

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

1.436319

1

2.75362

0.597133

0.885589

8.880049

0.360006

[ 6, 14 ]

[ 7, 14 ]

7.769495

CCO[C@@H]1C[C@H](NC(=O)c2c[nH]nn2)C1(CC)CC

O=C(NC1CCC1)c1c[nH]nn1

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

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

4.218536

0.223275

1.5183

0.445833

0.817758

7.769495

0.221187

[ -1, -1 ]

[ 2, 5 ]

CCC1(CC)CC[C@@H]1NC(=O)c1c[nH]nn1

CCO[C@@H]1CCC1(CC)CC

CCO

NC(=O)c1c[nH]nn1

10.884623

O=C(Cn1c([C@@H]2CC(=O)N(Cc3cccs3)C2)nc2ccccc21)N1CCCCCC1

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

2.883095

0.60483

4.0165

0.751809

0.60708

10.884623

0.610578

[ 2, 4 ]

O=C1C[C@@H](c2nc3ccccc3[nH]2)CN1Cc1cccs1

O=C(Cn1cnc2ccccc21)N1CCCCCC1

CC(=O)N1CCCCCC1

O=C1CCCN1Cc1cccs1

8.476922

Cc1ccccc1CNC(=O)[C@H]1CSCN1C(=O)C1CCC1

O=C(NCc1ccccc1)[C@H]1CSCN1C(=O)C1CCC1

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

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

2.649068

0.671695

2.31282

0.543144

0.926668

8.476922

0.309615

[ 6, 15 ]

[ 8, 15 ]

O=C[C@H]1CSCN1C(=O)C1CCC1

Cc1ccccc1CNC(=O)[C@H]1CSCN1

Cc1ccccc1CN

O=CC1CCC1

10.645077

CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1cccnc1

O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)Nc1cccnc1

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

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

2.136778

0.818063

4.5982

0.823054

0.547849

10.645077

0.580635

[ 2, 22 ]

[ 1, 13 ]

9.786426

CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1ccc(F)cc1

O=C(CSc1ccc2ccccc2n1)Nc1ccccc1

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

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

2.040186

0.845661

4.97552

0.869268

0.657469

9.786426

0.473303

[ -1, -1 ]

[ 12, 17 ]

O=C(CS)Nc1ccc(F)cc1

CCc1cc2ccc(C)cc2nc1SCC(N)=O

CCc1cnc2cc(C)ccc2c1

Fc1ccccc1

6.851564

COCC(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1ccc(F)cc1

c1ccc(-c2cncnc2[C@@H]2CCCCN2)cc1

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

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

2.823495

0.621859

2.5649

0.574019

0.921758

6.851564

0.106445

[ 10, 17 ]

Nc1ncc(-c2ccc(F)cc2)cn1

COCC(=O)N1CCCC[C@H]1c1ccnc(N)n1

COCC(=O)N1CCCCC1

Fc1ccccc1

12.210907

O=C(c1cc2ccccc2[nH]1)N1CC[C@@H]([NH+]2CCCCCC2)[C@@H](O)C1

O=C(c1cc2ccccc2[nH]1)N1CCC([NH+]2CCCCCC2)CC1

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

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

4.146532

0.243848

1.2022

0.407117

0.768071

12.210907

0.776363

[ 1, 14 ]

O=CN1CC[C@@H]([NH+]2CCCCCC2)[C@@H](O)C1

O=C(c1cc2ccccc2[nH]1)N1CCC[C@@H](O)C1

c1ccc2[nH]ccc2c1

C1CCC[NH2+]CC1

11.453323

Cc1nc([C@H]2CC[N@H+](Cc3ncc[nH]3)C2)nc2c1CCC(=O)N2CCCc1ccccc1

O=C1CCc2cnc([C@H]3CC[N@H+](Cc4ncc[nH]4)C3)nc2N1CCCc1ccccc1

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

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

4.26762

0.209251

1.99252

0.503915

0.599751

11.453323

0.681665

[ 3, 22 ]

Cc1ncnc2c1CCC(=O)N2CCCc1ccccc1

Cc1nc([C@H]2CC[N@H+](Cc3ncc[nH]3)C2)nc2c1CCC(=O)N2

c1c[nH]c(C[NH+]2CCCC2)n1

CCCc1ccccc1

6.400769

CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)N(C)C

C1=CNC=CC1

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

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

2.526251

0.706786

0.9682

0.378457

0.758599

6.400769

0.050096

[ -1, -1 ]

[ 4, 17 ]

7.99728

COc1ccc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCO)cc1

O=C1N[C@H](c2ccccc2)c2c1n[nH]c2-c1ccccc1

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

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

3.026159

0.563954

2.94524

0.620602

0.619046

7.99728

0.24966

[ 5, 11 ]

Cc1cc(C)c(O)c(-c2[nH]nc3c2CN(CCO)C3=O)c1

COc1ccc([C@@H]2c3c[nH]nc3C(=O)N2CCO)cc1

COc1ccccc1

Cc1ccc(O)c(C)c1

8.713149

CCOC(=O)[C@]1(Cc2ccccc2)CCC[N@H+](Cc2cn(CC)nc2C)C1

c1ccc(CC2CCC[N@H+](Cc3cn[nH]c3)C2)cc1

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

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

4.105365

0.25561

2.18232

0.527161

0.760275

8.713149

0.339144

[ 5, 16 ]

CCOC(=O)[C@@H]1CCC[N@H+](Cc2cn(CC)nc2C)C1

CCOC(=O)[C@]1(Cc2ccccc2)CCC[NH2+]C1

Cc1ccccc1

CCn1cc(C)c(C)n1

8.90132

OC1CC[NH+](Cc2ccc(Sc3ncccn3)o2)CC1

c1cnc(Sc2ccc(C[NH+]3CCCCC3)o2)nc1

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

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

4.01962

0.280109

0.7604

0.353006

0.814732

8.90132

0.362665

[ 4, 9 ]

[ 4, 10 ]

Cc1ccc(Sc2ncccn2)o1

OC1CC[NH+](Cc2ccc(S)o2)CC1

OC1CC[NH2+]CC1

c1cncnc1

8.118358

O=C(Sc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-]

O=C(Sc1ccccc1)c1ccccc1

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

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

2.117565

0.823553

4.1807

0.77192

0.48369

8.118358

0.264795

[ -1, -1 ]

[ 1, 15 ]

O=Cc1ccccc1[N+](=O)[O-]

O=C(Sc1ccc(Cl)cc1)c1ccccc1

Sc1ccc(Cl)cc1

O=[NH+][O-]

7.688534

CC1(C)C(=O)[C@]2(C(=O)N(CC#N)CC#N)CC[C@H]1C2

O=C1C[C@H]2CCC1C2

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

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

4.742084

0.07369

1.25756

0.413898

0.563739

7.688534

0.211067

[ -1, -1 ]

[ 5, 8 ]

10.6515

CC1(c2cc[nH]n2)CC[NH+](Cc2ccccn2)CC1

c1ccc(C[NH+]2CCC(c3cc[nH]n3)CC2)nc1

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

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

4.319552

0.194414

0.9413

0.375163

0.859458

10.6515

0.581438

[ -1, -1 ]

[ 1, 9 ]

CC1CC[NH+](Cc2ccccn2)CC1

CC1(c2cc[nH]n2)CC[NH2+]CC1

c1cn[nH]c1

Cc1ccccn1

10.16526

COc1cc(C[NH+]2CCC(c3n[nH]c4ncccc34)CC2)cc(OC)c1

c1ccc(C[NH+]2CCC(c3n[nH]c4ncccc34)CC2)cc1

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

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

3.595622

0.401251

1.9376

0.497188

0.735758

10.16526

0.520658

[ 5, 9 ]

[ 4, 9 ]

C[NH+]1CCC(c2n[nH]c3ncccc23)CC1

COc1cc(C[NH+]2CCCCC2)cc(OC)c1

COc1cccc(OC)c1

c1cnc2[nH]ncc2c1

6.962332

COCC(=O)Nc1ccc(NC(=O)c2cnc3ccccc3n2)cc1Cl

O=C(Nc1ccccc1)c1cnc2ccccc2n1

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

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

2.020028

0.851421

3.1204

0.642056

0.719338

6.962332

0.120292

[ 5, 12 ]

O=C(Nc1cccc(Cl)c1)c1cnc2ccccc2n1

COCC(=O)Nc1ccc(NC=O)cc1Cl

COCC(N)=O

c1ccc2nccnc2c1

9.957313

C[C@H](SCc1ccccc1)C(=O)NCc1cccnc1

O=C(CSCc1ccccc1)NCc1cccnc1

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

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

2.289167

0.774524

3.0197

0.629722

0.887281

9.957313

0.494664

[ 1, 13 ]

[ 1, 12 ]

CCC(=O)NCc1cccnc1

C[C@H](SCc1ccccc1)C(N)=O

SCc1ccccc1

Cc1cccnc1

9.855003

CC1(C)C[C@H](O)C[C@](C)(C[NH2+]/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)C1

O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\[NH2+]CC1CCCCC1

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

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

4.048544

0.271845

1.2896

0.417822

0.511785

9.855003

0.481875

[ 9, 18 ]

[NH3+]/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O

CC1(C)C[C@H](O)C[C@](C)(C[NH2+]C=C2C(=O)NC(=O)NC2=O)C1

CC1(C)CC(O)CC(C)(C)C1

Cc1ccccc1

9.346438

O=CN1CCC[C@@H]1c1cccnc1NC1CCCCC1

c1cnc(NC2CCCCC2)c([C@H]2CCCN2)c1

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

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

3.091613

0.545254

3.1195

0.641945

0.857286

9.346438

0.418305

[ 6, 12 ]

c1ccc(NC2CCCCC2)nc1

O=CN1CCC[C@@H]1c1cccnc1

O=CN1CCCC1

NC1CCCCC1

7.009501

CCOc1cc(/C=C2\SC(=O)N(CCOC)C2=O)cc(Br)c1OC(C)C

O=C1NC(=O)/C(=C/c2ccccc2)S1

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

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

2.456096

0.72683

4.3177

0.788699

0.556948

7.009501

0.126188

[ -1, -1 ]

[ 6, 21 ]

CCOc1cc(C)cc(Br)c1OC(C)C

CCOc1cc(Br)cc(/C=C2\SC(=O)N(CCOC)C2=O)c1

COCCN1C(=O)CSC1=O

CC(C)O

7.338024

CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1

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

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

[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]

3.589

0.403143

3.9604

0.744938

0.658387

7.338024

0.167253

[ 7, 14 ]

CCCN1C(=S)NC[C@@H]1c1cccn1-c1ccc(O)cc1

CCCN1C[C@H](c2ccccn2)NC1=S

c1ccncc1

Oc1ccc(-n2cccc2)cc1

10.283792

CNC(=O)C[C@@H](C)N(C)C(=O)c1cccc(-c2cc(C)c(C(=O)[O-])c(C)n2)c1

c1ccc(-c2ccccn2)cc1

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

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

3.239796

0.502916

1.32554

0.422224

0.811836

10.283792

0.535474

[ 8, 15 ]

Cc1cc(-c2cccc(C=O)c2)nc(C)c1C(=O)[O-]

CNC(=O)C[C@@H](C)N(C)C(=O)c1ccccc1

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

Cc1ccnc(C)c1C(=O)[O-]

11.961039

COc1ccc(CC(=O)N[C@H]2c3ccccc3[C@@H]3CN(C(C)=O)C[C@H]32)cc1OC

O=C(Cc1ccccc1)N[C@H]1c2ccccc2[C@@H]2CNC[C@H]21

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

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

3.298871

0.486037

2.6793

0.58803

0.84674

11.961039

0.74513

[ -1, -1 ]

[ 9, 19 ]

10.146353

C[N@@H+](Cc1ccc(F)c2cccnc12)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O

c1ccc2c(c1)CC[C@@H]2[NH2+]Cc1cccc2cccnc12

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

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

4.293736

0.20179

3.3537

0.67063

0.717643

10.146353

0.518294

[ -1, -1 ]

[ 2, 13 ]

C[NH+](C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O

C[NH2+]Cc1ccc(F)c2cccnc12

Fc1cccc2ncccc12

O[C@@H]1Cc2cc(Cl)cc(Cl)c2C1

10.102279

O=C(CCc1nc2ccc(F)cc2[nH]1)N(CCOc1ccccc1)C[C@H]1CCCO1

O=C(CCc1nc2ccccc2[nH]1)N(CCOc1ccccc1)C[C@H]1CCCO1

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

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

2.803289

0.627632

3.7212

0.715641

0.582784

10.102279

0.512785

[ 1, 23 ]

[ 3, 23 ]

CCC(=O)N(CCOc1ccccc1)C[C@H]1CCCO1

O=C(CCc1nc2ccc(F)cc2[nH]1)NCCOc1ccccc1

Fc1ccc2nc[nH]c2c1

C[C@H]1CCCO1

6.760485

COc1ccc(C2(C(=O)N3CCOC[C@H](O)C3)CCCC2)cc1OC

O=C(N1CCCOCC1)C1(c2ccccc2)CCCC1

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

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

2.883367

0.604752

1.7353

0.472411

0.896671

6.760485

0.095061

[ 5, 8 ]

O=C(C1CCCC1)N1CCOC[C@H](O)C1

COc1ccc(C2(C=O)CCCC2)cc1OC

COc1ccccc1OC

O[C@@H]1CNCCOC1

6.694851

CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O

O=C(CNc1ccccc1)NCc1ccccc1

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

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

2.846649

0.615243

3.0976

0.639263

0.538882

6.694851

0.086856

[ 7, 8 ]

[ 7, 19 ]

CCc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(C)(=O)=O)cc1

CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(C)=O

CCCNC(=O)CC

CCc1ccc(NS(C)(=O)=O)cc1

6.427618

Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1

O=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2

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

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

4.588481

0.117577

0.87742

0.367339

0.466375

6.427618

0.053452

[ 9, 17 ]

O=C(C[NH+]1CCN([SH](=O)=O)CC1)NC12CC3CC(CC(C3)C1)C2

Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](C)CC1

Cc1ccc([N+](=O)[O-])cc1

O=CNC12CC3CC(CC(C3)C1)C2

8.455053

COc1ccc(CC(=O)NC[C@@H]2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)cc1

O=C(Cc1ccccc1)NC[C@@H]1CCCN(C(=O)CCC2=NNC(=O)CC2)C1

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

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

2.984819

0.575766

1.6387

0.460579

0.675343

8.455053

0.306882

[ 5, 19 ]

[ 8, 15 ]

NC[C@@H]1CCCN(C(=O)CCC2=NNC(=O)CC2)C1

COc1ccc(CC(=O)NC[C@@H]2CCCNC2)cc1

COc1ccc(CC=O)cc1

O=CCCC1=NNC(=O)CC1

7.46225

COc1ccc(C(=O)N2CCC[C@H](C)C2)cc1OC1CCN(C(C)=O)CC1

O=C(c1cccc(OC2CCNCC2)c1)N1CCCCC1

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

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

2.584073

0.690265

2.957

0.622043

0.813006

7.46225

0.182781

[ 7, 16 ]

[ 7, 17 ]

7.865694

CC(C)CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1

O=C(Nc1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1

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

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

2.333408

0.761883

4.1031

0.762415

0.802402

7.865694

0.233212

[ 5, 17 ]

[ 5, 12 ]

9.490627

Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(O)cc2)cc1

O=C(C1=CC(=O)N(c2ccccc2)[C@H]1c1ccccc1)c1ccccc1

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

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

2.509296

0.71163

4.48352

0.809009

0.649169

9.490627

0.436328

[ 4, 19 ]

[ 4, 6 ]

9.441357

O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccnc2ccccc12

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

2.184505

0.804427

4.6083

0.824291

0.389848

9.441357

0.43017

[ 7, 20 ]

[ 1, 7 ]

10.389516

c1ccc(C[NH2+][C@@H](Cc2ccccc2)c2ccc3c(c2)OCO3)cc1

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

3.131269

0.533923

3.4627

0.68398

0.750116

10.389516

0.54869

[ 3, 7 ]

[ 5, 13 ]

c1ccc(CCc2ccc3c(c2)OCO3)cc1

c1ccc(CC[NH2+]Cc2ccccc2)cc1

[NH3+]Cc1ccccc1

c1ccc2c(c1)OCO2

9.673227

Cc1cccc(NC(=S)NC[C@@H]2CCC[N@@H+](C)C2)c1C

S=C(NC[C@@H]1CCC[NH2+]C1)Nc1ccccc1

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

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

4.005731

0.284077

1.51454

0.445372

0.737783

9.673227

0.459153

[ -1, -1 ]

[ 5, 10 ]

C[N@@H+]1CCC[C@@H](CNC(N)=S)C1

CNC(=S)Nc1cccc(C)c1C

Cc1ccccc1C

C[NH+]1CCCCC1

7.793091

Cc1ccc(CNC(=O)c2sccc2N(C)S(=O)(=O)c2ccccc2)cc1

O=C(NCc1ccccc1)c1sccc1NS(=O)(=O)c1ccccc1

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

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

2.1231

0.821971

3.81162

0.726715

0.684158

7.793091

0.224136

[ 4, 18 ]

[ 5, 15 ]

CN(c1ccsc1C(N)=O)S(=O)(=O)c1ccccc1

CNc1ccsc1C(=O)NCc1ccc(C)cc1

Cc1ccc(C)cc1

O=[SH](=O)c1ccccc1

9.314186

Cc1cc(OCC(=O)Nc2ccccc2N2CC[NH+](C)CC2)ccc1Cl

O=C(COc1ccccc1)Nc1ccccc1N1CC[NH2+]CC1

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

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

2.927099

0.592258

2.00062

0.504907

0.841103

9.314186

0.414273

[ 4, 14 ]

CC(=O)Nc1ccccc1N1CC[NH+](C)CC1

Cc1cc(OCC(=O)Nc2ccccc2)ccc1Cl

Cc1cc(O)ccc1Cl

C[NH+]1CCNCC1

9.154816

Cc1ccc(N(CC(=O)NCCSC2CCCC2)S(C)(=O)=O)c(C)c1

O=C(CNc1ccccc1)NCCSC1CCCC1

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

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

2.449366

0.728752

2.86144

0.610339

0.700068

9.154816

0.394352

[ 4, 8 ]

[ 4, 6 ]

CS(=O)(=O)NCC(=O)NCCSC1CCCC1

Cc1ccc(N(C)S(C)(=O)=O)c(C)c1

Cc1cccc(C)c1

O=CNCCSC1CCCC1

9.08549

CC(C)c1ccc(N[C@H]2CCCN(C(=O)CCc3nc(-c4ccccc4)no3)C2)cc1

O=C(CCc1nc(-c2ccccc2)no1)N1CCC[C@H](Nc2ccccc2)C1

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

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

2.651699

0.670943

4.8957

0.859492

0.591109

9.08549

0.385686

[ 7, 16 ]

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

CCC(=O)N1CCC[C@H](Nc2ccc(C(C)C)cc2)C1

CC(C)c1ccc(N)cc1

c1ccc(-c2ncon2)cc1

11.24319

O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CC[N@@H+]2CCC[C@@H]2C1

O=C(c1cc2nc(-c3ccco3)ccn2n1)N1CC[N@@H+]2CCC[C@@H]2C1

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

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

4.452403

0.156456

1.5112

0.444963

0.7008

11.24319

0.655399

[ -1, -1 ]

[ 1, 6 ]

FC(F)(F)c1cc(-c2ccco2)nc2ccnn12

O=C(c1cc2nccc(C(F)(F)F)n2n1)N1CC[N@@H+]2CCC[C@@H]2C1

O=CN1CC[N@@H+]2CCC[C@@H]2C1

c1ccoc1

8.701653

O=C(Nc1ccnn1C1CCCCC1)[C@@H]1CCCN(C(=O)C2CC2)C1

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

2.767891

0.637745

2.9754

0.624296

0.912933

8.701653

0.337707

[ 7, 13 ]

[ 1, 18 ]

O=C[C@@H]1CCCN(C(=O)C2CC2)C1

O=C(Nc1ccnn1C1CCCCC1)[C@@H]1CCCNC1

Nc1ccnn1C1CCCCC1

O=CC1CC1

6.778013

CCOCCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1

O=S(=O)(Nc1ccccc1)c1ccccc1

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

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

2.162513

0.81071

2.75032

0.596729

0.499937

6.778013

0.097252

[ 8, 10 ]

[ 9, 20 ]

COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1OC

CCOCCCNC(=O)CN(c1ccc(C)cc1)[SH](=O)=O

CCOCCCNC(C)=O

COc1ccccc1OC

8.698567

COCCn1c(C[N@H+]2CCC[C@@H]2c2ccccn2)c[nH+]c1S(=O)(=O)CC(C)(C)C

c1ccc([C@H]2CCC[N@@H+]2Cc2c[nH+]c[nH]2)nc1

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

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

5.100235

0

1.0834

0.392567

0.690516

8.698567

0.337321

[ 6, 20 ]

COCCn1c(C)c[nH+]c1S(=O)(=O)CC(C)(C)C

COCCn1c[nH+]cc1C[N@H+]1CCC[C@@H]1c1ccccn1

c1ccc([C@H]2CCC[NH2+]2)nc1

CC(C)(C)C[SH](=O)=O

6.895963

CC1(C)NC(=O)N(C[C@@H](O)C[NH+]2CCN(CCc3ccccn3)CC2)C1=O

O=C1CNC(=O)N1CCC[NH+]1CCN(CCc2ccccn2)CC1

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

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

4.042352

0.273614

-1.4841

0.078103

0.505032

6.895963

0.111995

[ 6, 14 ]

[ 7, 14 ]

OCC[NH+]1CCN(CCc2ccccn2)CC1

CC1(C)NC(=O)N(C[C@@H](O)C[NH+]2CCNCC2)C1=O

CN1C(=O)NC(C)(C)C1=O

CCc1ccccn1

10.546953

O=C(NCC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1)c1cncc(O)c1

O=C(NCC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1)c1cccnc1

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

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

3.130496

0.534144

2.9887

0.625925

0.612566

10.546953

0.568369

[ 3, 11 ]

[ 2, 11 ]

CC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1

O=C(NCC(=O)N1CCCCC1)c1cncc(O)c1

NC(=O)c1cncc(O)c1

Fc1ccc(Cc2cnco2)cc1

7.560101

CC(C)(C)COC(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1

O=C1CCC2(CCNCC2)CN1Cc1ccccc1

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

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

2.893172

0.601951

4.0739

0.758839

0.803417

7.560101

0.195013

[ 5, 16 ]

[ 7, 16 ]

O=C1CCC2(CCNCC2)CN1Cc1ccccc1

CC(C)(C)COC(=O)N1CCC2(CCC(=O)NC2)CC1

CC(C)(C)COC=O

Cc1ccccc1

10.338741

Cc1ccccc1C[N@@H+]1C[C@H]2COC[C@@]2(COCC(=O)N2CCCC2)C1

O=C(COC[C@@]12COC[C@@H]1C[N@@H+](Cc1ccccc1)C2)N1CCCC1

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

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

4.462458

0.153583

0.66532

0.341361

0.811773

10.338741

0.542343

[ 7, 17 ]

[ 7, 15 ]

O=C(COC[C@]12C[NH2+]C[C@H]1COC2)N1CCCC1

Cc1ccccc1C[N@@H+]1C[C@H]2COC[C@@]2(C)C1

Cc1ccccc1C

O=C(CO)N1CCCC1

7.469426

CCc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1

O=C(COc1ccccc1)NCc1ccccc1

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

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

2.640763

0.674068

4.5798

0.820801

0.547521

7.469426

0.183678

[ 5, 11 ]

[ 7, 18 ]

CC(C)CNC(=O)[C@H](C)N(C=O)Cc1ccc(Br)cc1

CCc1ccc(OCC(=O)NCc2ccc(Br)cc2)cc1

CCc1ccc(OC)cc1

CCC(=O)NCC(C)C

8.712041

COCc1nc(NCc2ccccc2-n2cccn2)cc([C@H]2C[C@@H]([NH3+])C2)n1

c1ccc(-n2cccn2)c(CNc2cc(C3CCC3)ncn2)c1

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

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

3.133695

0.53323

1.9087

0.493648

0.667151

8.712041

0.339005

[ -1, -1 ]

[ 6, 20 ]

COCc1nc(N)cc([C@H]2C[C@@H]([NH3+])C2)n1

COCc1nccc(NCc2ccccc2-n2cccn2)n1

Cc1ccccc1-n1cccn1

[NH3+]C1CCC1

11.437406

O=C(NCCc1ccccc1)c1cc2occc2n1Cc1ccccc1

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

2.015071

0.852837

4.2551

0.781032

0.568145

11.437406

0.679676

[ 10, 18 ]

8.634616

COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4cnn(C)c4)C3)n2)cc1

O=C(c1cn[nH]c1)N1CC[C@@H](c2nccc(Oc3ccccc3)n2)C1

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

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

2.920901

0.594028

2.94912

0.621078

0.66284

8.634616

0.329327

[ 6, 16 ]

Cc1ccnc([C@@H]2CCN(C(=O)c3cnn(C)c3)C2)n1

COc1ccc(Oc2cc(C)nc([C@@H]3CCNC3)n2)cc1

COc1ccc(O)cc1

Cn1cc(C=O)cn1

8.151456

Cc1nc(C)c(CCNS(=O)(=O)c2cc(Cl)ccc2Cl)s1

O=S(=O)(NCCc1cncs1)c1ccccc1

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

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

2.302895

0.770602

3.58774

0.699295

0.881055

8.151456

0.268932

[ 5, 11 ]

[ 6, 11 ]

CNS(=O)(=O)c1cc(Cl)ccc1Cl

Cc1nc(C)c(CCN[SH](=O)=O)s1

Cc1nc(C)c(C)s1

Clc1ccc(Cl)cc1

9.163181

CC(=O)c1cccc(OCC(=O)Nc2ccccc2C(N)=O)c1

O=C(COc1ccccc1)Nc1ccccc1

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

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

1.722488

0.936432

2.0056

0.505517

0.796986

9.163181

0.395398

[ -1, -1 ]

[ 7, 12 ]

NC(=O)c1ccccc1NC(=O)CO

CC(=O)c1cccc(OCC(N)=O)c1

CC(=O)c1ccccc1

NC(=O)c1ccccc1

8.442686

COc1ccc(O)c(C[NH+]2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1

c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1

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

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

3.215044

0.509987

1.2097

0.408036

0.599331

8.442686

0.305336

[ 8, 13 ]

O=[N+]([O-])c1cccc(CN2CC[NH2+]CC2)c1

COc1ccc(O)c(C[NH+]2CCN(C)CC2)c1

COc1ccc(O)c(C)c1

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

6.202803

CCN(CC(=O)[O-])c1cc(OC)ccc1OC

c1ccccc1

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

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

2.541767

0.702352

0.28

0.294168

0.712035

6.202803

0.02535

[ -1, -1 ]

[ 3, 6 ]

CCN(C)c1cc(OC)ccc1OC

CCNCC(=O)[O-]

O=C[O-]

COc1ccc(OC)cc1

10.905513

CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)NCc2ccncc2)cc1

O=C(NCc1ccncc1)c1ccccc1

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

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

2.354789

0.755775

2.0884

0.515658

0.802607

10.905513

0.613189

[ 7, 11 ]

[ 4, 11 ]

O=C(NCc1ccncc1)c1ccc([SH](=O)=O)cc1

CC[C@H](C)NS(=O)(=O)c1ccccc1

CC[C@H](C)N

O=CNCc1ccncc1

8.619732

C[C@@H]1C[NH+]([C@H]2CCC(=O)N(Cc3ccc(Cl)cc3)CC2)C[C@H](C)O1

O=C1CC[C@H]([NH+]2CCOCC2)CCN1Cc1ccccc1

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

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

4.470042

0.151417

1.9132

0.4942

0.902297

8.619732

0.327467

[ 3, 9 ]

O=C1CCCCCN1Cc1ccc(Cl)cc1

C[C@@H]1C[NH+]([C@@H]2CCNC(=O)CC2)C[C@H](C)O1

C[C@@H]1C[NH2+]C[C@H](C)O1

Cc1ccc(Cl)cc1

6.710772

COCCC(=O)N1CCN(C(C)=O)C[C@@H]1C(N)=O

C1CNCCN1

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

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

2.762695

0.63923

-1.4325

0.084423

0.667751

6.710772

0.088847

[ -1, -1 ]

[ 5, 14 ]

9.194742

CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1ccc(F)cc1

O=C1NC(=O)[C@H]2[C@@H]1[C@@H](C(=O)c1ccccc1)N1c3ccccc3C=C[C@H]21

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

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

3.73908

0.360263

3.6923

0.712101

0.551412

9.194742

0.399343

[ -1, -1 ]

[ 3, 21 ]

7.417393

COC[C@@H](C)NC(=O)C1CCN(C(=O)c2c(C)ncn2C)CC1

O=C(c1cnc[nH]1)N1CCCCC1

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

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

2.913933

0.596019

0.73182

0.349506

0.866999

7.417393

0.177174

[ 5, 11 ]

Cc1ncn(C)c1C(=O)N1CCC(C=O)CC1

COC[C@@H](C)NC(=O)C1CCNCC1

COC[C@@H](C)N

Cc1ncn(C)c1C=O

9.795586

COc1ccc2ccccc2c1/C=C(/Sc1nc2ccccc2[nH]1)C(=O)[O-]

C(=C/c1cccc2ccccc12)\Sc1nc2ccccc2[nH]1

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

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

2.7437

0.644657

3.6078

0.701752

0.425854

9.795586

0.474448

[ 11, 14 ]

C=C(Sc1nc2ccccc2[nH]1)C(=O)[O-]

COc1ccc2ccccc2c1/C=C(/S)C(=O)[O-]

COc1ccc2ccccc2c1

c1ccc2[nH]cnc2c1

7.776918

Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1

O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1

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

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

2.118147

0.823387

4.80224

0.848045

0.423326

7.776918

0.222115

[ 7, 21 ]

[ 7, 17 ]

O=C(CSc1nnn[nH]1)Nc1ccc(Oc2ccccc2)cc1

Cc1cccc(C)c1-n1nnnc1SCC(N)=O

Cc1cccc(C)c1

c1ccc(Oc2ccccc2)cc1

8.061074

CC1CCC(NC(=O)C(=O)Nc2ccccc2C(F)(F)F)CC1

O=C(Nc1ccccc1)C(=O)NC1CCCCC1

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

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

2.109689

0.825803

3.3388

0.668805

0.818217

8.061074

0.257634

[ 4, 10 ]

NC(=O)C(=O)Nc1ccccc1C(F)(F)F

CC1CCC(NC(=O)C(N)=O)CC1

CC1CCCCC1

FC(F)(F)c1ccccc1

11.552116

C[C@H](CC[NH2+][C@H]1CC2(CCC2)Oc2ccccc21)[S@@](C)=O

c1ccc2c(c1)CCC1(CCC1)O2

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

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

5.114641

0

2.1534

0.523619

0.905567

11.552116

0.694015

[ -1, -1 ]

[ 1, 4 ]

CC[NH2+][C@H]1CC2(CCC2)Oc2ccccc21

C[C@H](CC[NH3+])[S@@](C)=O

CC[S@@](C)=O

c1ccc2c(c1)CCC1(CCC1)O2

9.10906

CCc1ccc(N2C[C@H](c3noc(-c4ccc(C)c(F)c4)n3)CC2=O)cc1

O=C1C[C@@H](c2noc(-c3ccccc3)n2)CN1c1ccccc1

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

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

2.728658

0.648955

4.26702

0.782492

0.69284

9.10906

0.388632

[ 5, 12 ]

[ 5, 8 ]

Cc1ccc(-c2nc([C@H]3CNC(=O)C3)no2)cc1F

CCc1ccc(N2CCCC2=O)cc1

CCc1ccccc1

Cc1ccc(-c2ncno2)cc1F

6.163073

CS(=O)(=O)c1ccc(CC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1

O=C(Cc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3

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

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

2.254875

0.784321

2.6522

0.584711

0.718407

6.163073

0.020384

[ -1, -1 ]

[ 3, 11 ]

O=C(Cc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3

CS(=O)(=O)c1ccc(CC(N)=O)cc1

C[SH](=O)=O

c1nc2cc3c(cc2s1)OCCO3

10.689924

Cc1cc(O)nc2nnc(SCC(=O)c3ccc(Cl)cc3)n12

O=C(CSc1nnc2ncccn12)c1ccccc1

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

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

2.456525

0.726707

2.76672

0.598737

0.583435

10.689924

0.58624

[ -1, -1 ]

[ 9, 13 ]

O=C(CS)c1ccc(Cl)cc1

Cc1cc(O)nc2nnc(SCC=O)n12

Cc1cc(O)nc2nncn12

Clc1ccccc1

6.701123

CC1(C)Cc2c(sc(NC(=O)N3CCC(Cc4ccccc4)CC3)c2C(=O)[O-])CO1

O=C(Nc1cc2c(s1)COCC2)N1CCC(Cc2ccccc2)CC1

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

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

2.859421

0.611594

3.4495

0.682363

0.810316

6.701123

0.08764

[ 7, 14 ]

[ 8, 24 ]

CC1(C)Cc2c(sc(N)c2C(=O)[O-])CO1

CC1(C)Cc2cc(NC(=O)N3CCC(Cc4ccccc4)CC3)sc2CO1

O=CN1CCC(Cc2ccccc2)CC1

O=C[O-]

7.177966

Cc1nc(NC(=O)COc2cccc([N+](=O)[O-])c2)sc1-c1ccccn1

O=C(COc1ccccc1)Nc1ncc(-c2ccccn2)s1

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

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

2.228865

0.791753

3.43922

0.681104

0.525986

7.177966

0.147246

[ 3, 19 ]

[ 3, 13 ]

NC(=O)COc1cccc([N+](=O)[O-])c1

Cc1nc(NC(=O)COc2ccccc2)sc1-c1ccccn1

Cc1ncsc1-c1ccccn1

O=[NH+][O-]

9.112178

O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O)Nc1cccc(Cl)c1

O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O)Nc1ccccc1

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

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

2.267431

0.780734

4.7543

0.842173

0.652998

9.112178

0.389022

[ 1, 8 ]

CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O

C=C1SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O

O=CNc1cccc(Cl)c1

Fc1ccccc1N1CCCC1

8.543272

CC(C)Oc1ccc([C@@H]2CN(C(=O)c3cnccn3)CC[N@@H+]2C)cc1

O=C(c1cnccn1)N1CC[NH2+][C@H](c2ccccc2)C1

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

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

3.947092

0.300831

0.9756

0.379364

0.90047

8.543272

0.317909

[ 7, 10 ]

C[NH+]1CCN(C(=O)c2cnccn2)CC1

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

CC(C)Oc1ccccc1

O=Cc1cnccn1

8.055909

Cc1ccccc1CN(c1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(C)(=O)=O

O=C(c1ccc(NCc2ccccc2)cc1)N1CC[NH2+]CC1

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

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

3.048619

0.557537

0.93172

0.373989

0.809517

8.055909

0.256989

[ 7, 14 ]

[ 12, 23 ]

Cc1ccccc1CN(c1ccccc1)S(C)(=O)=O

Cc1ccccc1CNc1ccc(C(=O)N2CC[NH+](C)CC2)cc1

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

C[SH](=O)=O

9.844447

O=C(NCCNC(=O)c1cccc(F)c1)c1cccc(F)c1

O=C(NCCNC(=O)c1ccccc1)c1ccccc1

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

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

1.682067

0.947981

2.1246

0.520092

0.831418

9.844447

0.480556

[ 7, 14 ]

8.575061

CCn1ncc(Cl)c1C(=O)N[C@@H](Cn1cccn1)C(C)(C)C

O=C(NCCn1cccn1)c1ccn[nH]1

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

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

3.20422

0.51308

2.5976

0.578024

0.919464

8.575061

0.321883

[ 7, 11 ]

10.414669

Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2c[nH+]c3cnccn23)cc1

O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)NCc1c[nH+]c2cnccn12

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

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

4.934009

0.018855

-0.95338

0.143105

0.503078

10.414669

0.551834

[ 5, 17 ]

[ 5, 13 ]

O=C(C[C@@H]1[NH2+]CCNC1=O)NCc1c[nH+]c2cnccn12

Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2C)cc1

Cc1ccc(C)cc1

O=CNCc1c[nH+]c2cnccn12

7.156869

CSCc1noc(C[N@@H+](C)Cc2nc(-c3cccnc3)no2)n1

c1cncc(-c2noc(C[NH2+]Cc3ncno3)n2)c1

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

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

3.970625

0.294107

0.5925

0.332442

0.671221

7.156869

0.144609

[ 6, 13 ]

[ 7, 13 ]

C[NH2+]Cc1nc(-c2cccnc2)no1

CSCc1noc(C[N@@H+](C)Cc2ncno2)n1

CSCc1noc(C)n1

c1ccncc1

8.925284

O=C([O-])c1cccc(CSc2nc3ccccc3o2)c1

c1ccc(CSc2nc3ccccc3o2)cc1

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

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

2.449724

0.72865

2.4836

0.564061

0.688527

8.925284

0.36566

[ -1, -1 ]

[ 2, 9 ]

c1ccc(CSc2nc3ccccc3o2)cc1

O=C([O-])c1cccc(CS)c1

O=C[O-]

c1ccc2ocnc2c1