jarod0411/cancer_linker · Datasets at Hugging Face

smiles stringlengths 17 80	scaffold_smiles stringlengths 6 74	selfies stringlengths 70 336	scaffold_selfies stringlengths 26 283	QED float64 0.2 0.94	DockingScore float64 6.01 13.5	sa float64 1.5 6.51	norm_sa float64 0 1	sol float64 -2.31 6.12	norm_sol float64 0 1	qed float64 0.2 0.94	dock float64 6.01 13.5	norm_dock float64 0 0.93	split_min sequencelengths 2 2	split_std sequencelengths 2 2	overlap_p1 stringlengths 0 63	overlap_p2 stringlengths 0 60	seperate_p1 stringlengths 0 33	seperate_p2 stringlengths 0 34
COc1cc(O)c(C(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1	O=C(Cc1ccccc1)c1ccccc1	[C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.83068	7.122448	2.123061	0.821983	4.1416	0.767131	0.83068	7.122448	0.140306	[ -1, -1 ]	[ 6, 9 ]	O=CCc1ccc(Cl)cc1Cl	COc1cc(O)c(C(C)=O)c(OC)c1	COc1cc(O)cc(OC)c1	Clc1cccc(Cl)c1
O=C([O-])CSc1nnc(/C=C\c2ccccc2)[nH]1	C(=C\c1nnc[nH]1)\c1ccccc1	[O][=C][Branch1][C][O-1][C][S][C][=N][N][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=N]	[C][=Branch1][=Branch2][=C][\C][=N][N][=C][NH1][Ring1][Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]	0.804685	10.19884	3.104163	0.541668	0.8171	0.359951	0.804685	10.19884	0.524855	[ -1, -1 ]	[ 3, 8 ]	Sc1nnc(/C=C\c2ccccc2)[nH]1	O=C([O-])CSc1nnc[nH]1	CC(=O)[O-]	C=Cc1ccccc1
CC(C)NC(=O)[C@@H](C)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1	O=C(Nc1ccccc1)N1CC[NH2+]CC1	[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]	0.74782	7.607112	3.649874	0.38575	0.4712	0.317586	0.74782	7.607112	0.200889	[ 5, 14 ]	[ 7, 11 ]	O=C(Nc1ccc(F)cc1)N1CC[NH2+]CC1	CC(C)NC(=O)[C@@H](C)[NH+]1CCNCC1	CCC(=O)NC(C)C	O=CNc1ccc(F)cc1
CCOC(=O)C1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1	O=S(=O)(c1ccccc1)N1CCC1	[C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][P]	[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring2]	0.452356	9.22369	2.242488	0.787861	1.4318	0.435238	0.452356	9.22369	0.402961	[ -1, -1 ]	[ 7, 17 ]	O=[N+]([O-])c1ccc(Cl)cc1[SH](=O)=O	CCOC(=O)C1CN(S(=O)(=O)c2cccc(Cl)c2)C1	CCOC(=O)C1CNC1	O=[NH+][O-]
O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1I	O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1	[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][I]	[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.671979	10.030034	1.868328	0.894763	4.606	0.82401	0.671979	10.030034	0.503754	[ 1, 8 ]	[ 1, 8 ]	Nc1ccccc1C(=O)NC1CCCCC1	O=C(Nc1ccccc1)c1ccccc1I	O=Cc1ccccc1I	O=CNC1CCCCC1
COc1ccc2c(c1)CCCN2C(=O)Cc1noc2ccccc12	O=C(Cc1noc2ccccc12)N1CCCc2ccccc21	[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]	[O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]	0.741796	13.474735	2.22372	0.793223	3.3583	0.671193	0.741796	13.474735	0.934342	[ -1, -1 ]	[ 11, 14 ]	O=CCc1noc2ccccc12	COc1ccc2c(c1)CCCN2C(C)=O	COc1ccc2c(c1)CCCN2	c1ccc2oncc2c1
COc1ccccc1-c1noc(-c2cnc(C)nc2)n1	c1ccc(-c2noc(-c3cncnc3)n2)cc1	[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][N][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=N][Ring1][N]	[C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P]	0.726237	8.760925	2.192749	0.802072	2.51062	0.567371	0.726237	8.760925	0.345116	[ -1, -1 ]	[ 7, 11 ]	Cc1ncc(-c2ncno2)cn1	COc1ccccc1-c1ncon1	COc1ccccc1	Cc1ncccn1
COc1cccc([C@H]2CCCN2C(=O)c2csc(Cc3ccccc3)n2)c1	O=C(c1csc(Cc2ccccc2)n1)N1CCC[C@@H]1c1ccccc1	[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][=Branch2]	[O][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.645091	8.959019	2.549156	0.700241	4.7198	0.837948	0.645091	8.959019	0.369877	[ 6, 17 ]	[ 6, 13 ]	O=C(c1csc(Cc2ccccc2)n1)N1CCCC1	COc1cccc([C@H]2CCCN2C=O)c1	COc1ccccc1	c1ccc(Cc2nccs2)cc1
N#CCc1ccc(/N=C/c2ccc(OC3CSC3)cc2)cc1	C(=N/c1ccccc1)\c1ccc(OC2CSC2)cc1	[N][#C][C][C][=C][C][=C][Branch2][Ring1][Ring2][/N][=C][/C][=C][C][=C][Branch1][Branch2][O][C][C][S][C][Ring1][Ring2][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1]	[C][=Branch1][#Branch2][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][Branch1][Branch2][O][C][C][S][C][Ring1][Ring2][C][=C][Ring1][O]	0.784342	8.707687	2.545482	0.701291	3.99748	0.749479	0.784342	8.707687	0.338461	[ -1, -1 ]	[ 6, 12 ]	N=Cc1ccc(OC2CSC2)cc1	N#CCc1ccc(/N=C/c2ccccc2)cc1	N#CCc1ccccc1	OC1CSC1
COCC(=O)Nc1ccc(OC)cc1NC(=O)C[NH+]1CCCC1	O=C(C[NH+]1CCCC1)Nc1ccccc1	[C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][Ring1][Branch1]	[O][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.654649	6.170169	3.30039	0.485603	-0.1027	0.247295	0.654649	6.170169	0.021271	[ 5, 16 ]	[ 5, 14 ]	COc1cccc(NC(=O)C[NH+]2CCCC2)c1	COCC(=O)Nc1ccc(OC)cc1N	COCC(N)=O	O=CC[NH+]1CCCC1
O=C(NCc1ccccc1C[NH+]1CCCCCC1)c1cnn[nH]1	O=C(NCc1ccccc1C[NH+]1CCCCCC1)c1cnn[nH]1	[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][N][=N][NH1][Ring1][Branch1]	[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][N][=N][NH1][Ring1][Branch1]	0.760118	8.846592	3.823428	0.336163	0.6936	0.344825	0.760118	8.846592	0.355824	[ 1, 9 ]	[ 1, 10 ]	NCc1ccccc1C[NH+]1CCCCCC1	Cc1ccccc1CNC(=O)c1cnn[nH]1	O=Cc1cnn[nH]1	C1CCC[NH2+]CC1
C[C@@H](c1cccs1)[N@H+](C)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1	c1ccc(Cc2noc(C[NH2+]Cc3cccs3)n2)cc1	[C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N@H1+1][Branch1][C][C][C][C][=N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring1][S]	[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=N][O][C][Branch1][O][C][NH2+1][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2]	0.709506	7.5102	3.944484	0.301576	3.5166	0.690582	0.709506	7.5102	0.188775	[ 8, 12 ]	[ 6, 13 ]	C[NH2+]Cc1nc(Cc2cccc(C(F)(F)F)c2)no1	Cc1noc(C[N@@H+](C)[C@@H](C)c2cccs2)n1	CCc1cccs1	FC(F)(F)c1ccccc1
O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCC1	O=C(/C=C/c1ccccc1)N1CCCC1	[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1]	[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]	0.46644	8.926687	1.983242	0.861931	2.2304	0.53305	0.46644	8.926687	0.365836	[ -1, -1 ]	[ 1, 8 ]	C=Cc1cccc([N+](=O)[O-])c1	O=C(/C=C/c1ccccc1)N1CCCC1	O=CN1CCCC1	O=[NH+][O-]
CC(C)(C)NC(=O)NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1	c1csc(C[N@@H+]2CCc3ccccc3C2)c1	[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]	[C][=C][S][C][Branch1][S][C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][S]	0.772687	6.577924	4.150077	0.242835	2.5281	0.569512	0.772687	6.577924	0.072241	[ 8, 14 ]	[ 6, 14 ]	NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1	CC(C)(C)NC(=O)NCCc1cccs1	CC(C)(C)NC=O	c1ccc2c(c1)CC[NH2+]C2
CCC(=O)NC(=S)Nc1cc(Br)ccc1-c1ccc(C(=O)[O-])o1	c1ccc(-c2ccco2)cc1	[C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2]	[C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O]	0.770719	7.395346	2.815298	0.624201	2.2956	0.541035	0.770719	7.395346	0.174418	[ 7, 14 ]	[ 6, 14 ]	Nc1cc(Br)ccc1-c1ccc(C(=O)[O-])o1	CCC(=O)NC(=S)Nc1cccc(Br)c1	CCC(=O)NC=S	O=C([O-])c1ccco1
CN1CCc2cc([C@@H](CNC(=O)C3CC3)[NH+]3CCCCC3)ccc21	O=C(NC[C@H](c1ccc2c(c1)CCN2)[NH+]1CCCCC1)C1CC1	[C][N][C][C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1]	[O][=C][Branch2][Ring1][=N][N][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1]	0.855198	8.065305	3.980386	0.291318	1.315	0.420933	0.855198	8.065305	0.258163	[ 6, 14 ]	[ 6, 14 ]	O=C(NCC[NH+]1CCCCC1)C1CC1	CN1CCc2cc(CCNC(=O)C3CC3)ccc21	CN1CCc2ccccc21	C1CC[NH2+]CC1
Cn1ccnc1Sc1ccc(F)cc1NC(=O)CCOc1ccccc1	O=C(CCOc1ccccc1)Nc1ccccc1Sc1ncc[nH]1	[C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][=C][NH1][Ring1][Branch1]	0.678815	7.963102	2.17215	0.807957	4.118	0.76424	0.678815	7.963102	0.245388	[ 5, 19 ]	[ 6, 14 ]	O=C(CCOc1ccccc1)Nc1cccc(F)c1	Cn1ccnc1Sc1ccc(F)cc1N	Cn1ccnc1S	O=CCCOc1ccccc1
Cn1ccnc1C[N@@H+]1CCC[C@@H](c2nnc(C[NH+]3CCC(O)CC3)n2C)C1	c1c[nH]c(C[N@@H+]2CCC[C@@H](c3nnc(C[NH+]4CCCCC4)[nH]3)C2)n1	[C][N][C][=C][N][=C][Ring1][Branch1][C][N@@H1+1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=N][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][Ring1][=N][C][C][Ring2][Ring1][Ring2]	[C][=C][NH1][C][Branch2][Ring1][S][C][N@@H1+1][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][NH1][Ring1][N][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2]	0.567853	6.256122	5.442883	0	-1.9493	0.021126	0.567853	6.256122	0.032015	[ 6, 16 ]	[ 11, 16 ]	Cn1cnnc1C[NH+]1CCC(O)CC1	Cc1nnc([C@@H]2CCC[N@@H+](Cc3nccn3C)C2)n1C	Cn1ccnc1C[NH+]1CCCCC1	OC1CC[NH2+]CC1
CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2F)NC(=O)N1	O=C1NC=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)N1	[C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2]	[O][=C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1]	0.825966	6.105186	2.554492	0.698717	3.50542	0.689212	0.825966	6.105186	0.013148	[ 2, 14 ]	[ 2, 14 ]	CC1=C[C@H](c2ccccc2F)NC(=O)N1	CC1=C(C(=O)OCc2ccc(C)cc2)CNC(=O)N1	Cc1ccc(COC=O)cc1	Fc1ccccc1
Cc1c[nH]c(CN(C)C(=O)CCn2cnc3ccccc32)[nH+]1	O=C(CCn1cnc2ccccc21)NCc1[nH]cc[nH+]1	[C][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=NH1+1][Ring2][Ring1][Branch1]	[O][=C][Branch1][S][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][NH1][C][=C][NH1+1][=Ring1][Branch1]	0.776003	6.239594	3.320673	0.479808	1.53562	0.447954	0.776003	6.239594	0.029949	[ 4, 10 ]	[ 4, 10 ]	CN(C)C(=O)CCn1cnc2ccccc21	CC(=O)N(C)Cc1[nH]cc(C)[nH+]1	Cc1c[nH]c[nH+]1	Cn1cnc2ccccc21
Cc1ccc(NC(=O)COc2cccc3ccccc23)c(C)c1	O=C(COc1cccc2ccccc12)Nc1ccccc1	[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1]	[O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.771811	9.491327	1.629238	0.963075	4.47414	0.80786	0.771811	9.491327	0.436416	[ -1, -1 ]	[ 4, 9 ]	NC(=O)COc1cccc2ccccc12	Cc1ccc(NC(=O)CO)c(C)c1	Cc1cccc(C)c1	c1ccc2ccccc2c1
O=C(CCc1ccccc1)N1C[C@H]2CCCCN(C(=O)c3ccnc(-c4cncnc4)c3)[C@H]2C1	O=C(CCc1ccccc1)N1C[C@H]2CCCCN(C(=O)c3ccnc(-c4cncnc4)c3)[C@H]2C1	[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2]	[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2]	0.587111	7.613074	3.235052	0.504271	3.6245	0.703797	0.587111	7.613074	0.201634	[ 1, 17 ]	[ 9, 17 ]	O=C(c1ccnc(-c2cncnc2)c1)N1CCCC[C@@H]2CNC[C@@H]21	O=C(CCc1ccccc1)N1C[C@H]2CCCCN[C@H]2C1	O=CCCc1ccccc1	O=Cc1ccnc(-c2cncnc2)c1
C[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2c(Cl)cccc2s1	O=C(Nc1nc2ccccc2s1)c1cccs1	[C][NH1+1][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2]	[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1]	0.499187	6.66832	3.382914	0.462025	2.7107	0.591876	0.499187	6.66832	0.08354	[ 7, 15 ]	[ 7, 15 ]	C[NH+](C)CCN(C=O)c1nc2c(Cl)cccc2s1	C[NH+](C)CCNC(=O)c1ccc([N+](=O)[O-])s1	O=[N+]([O-])c1cccs1	Clc1cccc2scnc12
O=C(C1CC(O)C1)N1C[C@H]2[C@H](C1)c1ccccc1[C@@H]2[NH+]1CCOCC1	O=C(C1CCC1)N1C[C@H]2[C@H](C1)c1ccccc1[C@@H]2[NH+]1CCOCC1	[O][=C][Branch1][#Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1][N][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]	[O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]	0.792962	9.215668	4.644238	0.101646	-0.0307	0.256114	0.792962	9.215668	0.401958	[ 6, 18 ]	[ 6, 18 ]	c1ccc2c(c1)[C@H]1CNC[C@@H]1[C@H]2[NH+]1CCOCC1	O=C(C1CC(O)C1)N1C[C@@H]2Cc3ccccc3[C@H]2C1	O=CC1CC(O)C1	C1COCC[NH2+]1
Cc1cc(O)cc(C)c1NC(=O)c1ccccc1	O=C(Nc1ccccc1)c1ccccc1	[C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.792716	8.894472	1.663785	0.953204	3.26134	0.659318	0.792716	8.894472	0.361809	[ -1, -1 ]	[ 8, 11 ]
Cc1ccc(CNC(=O)c2ccccc2NC(=O)CS(=O)(=O)c2ccccc2)cc1	O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1	[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N]	[O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.610839	6.226877	1.894253	0.887356	3.33742	0.668636	0.610839	6.226877	0.02836	[ 4, 21 ]	[ 8, 18 ]	O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1	CC(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1	Cc1ccc(CNC=O)cc1	O=[SH](=O)c1ccccc1
Cc1ccccc1C(=O)N1CC[NH+](Cc2nc3ccccc3[nH]2)CC1	O=C(c1ccccc1)N1CC[NH+](Cc2nc3ccccc3[nH]2)CC1	[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S]	[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S]	0.76042	8.772453	3.142072	0.530837	1.41222	0.43284	0.76042	8.772453	0.346557	[ 8, 13 ]	[ 8, 13 ]	c1ccc2[nH]c(C[NH+]3CCNCC3)nc2c1	Cc1ccccc1C(=O)N1CC[NH+](C)CC1	Cc1ccccc1C=O	c1ccc2[nH]cnc2c1
COC(=O)[C@@H](c1ccccc1F)[N@@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1	c1ccc(C[N@@H+]2CCC[C@H](Cc3[nH]cc[nH+]3)C2)cc1	[C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N@@H1+1][C][C][C][C@H1][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][Ring1][=N]	[C][=C][C][=C][Branch2][Ring1][Ring2][C][N@@H1+1][C][C][C][C@H1][Branch1][=Branch2][C][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]	0.811004	8.016364	5.263277	0	0.73	0.349283	0.811004	8.016364	0.252046	[ 11, 16 ]	[ 11, 16 ]	Cn1cc[nH+]c1C[C@H]1CCC[NH2+]C1	COC(=O)[C@@H](c1ccccc1F)[NH+]1CCCCC1	COC(=O)Cc1ccccc1F	Cc1[nH+]ccn1C
N#Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1	O=C(/C=C/c1ccccc1)c1ccccc1	[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C]	[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.605505	8.650594	2.001757	0.856641	4.76118	0.843016	0.605505	8.650594	0.331324	[ -1, -1 ]	[ 5, 9 ]	O=C/C=C/c1ccc(Cl)cc1Cl	C=CC(=O)c1ccc(C#N)cc1	N#Cc1ccccc1	Clc1cccc(Cl)c1
CCCCS(=O)(=O)N(C)Cc1cnn(CC)c1	c1cn[nH]c1	[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1]	[C][C][=N][NH1][C][=Ring1][Branch1]	0.744737	7.993162	2.442866	0.73061	1.4647	0.439268	0.744737	7.993162	0.249145	[ -1, -1 ]	[ 3, 8 ]	CCn1cc(CN(C)[SH](=O)=O)cn1	CCCCS(=O)(=O)NC	CCCC	CCn1cc(C)cn1
C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1	c1ccc(-c2noc([C@@H]3CCC[NH2+]3)n2)cc1	[C][N@H1+1][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][O][Ring1][S]	[C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C@@H1][C][C][C][NH2+1][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S]	0.876858	9.773013	4.295766	0.20121	0.9556	0.376914	0.876858	9.773013	0.471627	[ -1, -1 ]	[ 6, 13 ]	FC(F)(F)Oc1ccc(-c2ncon2)cc1	C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)no1	C[N@@H+]1CC[C@@H](O)C1	OC(F)(F)F
CCN([C@H]1CCS(=O)(=O)C1)S(C)(=O)=O	O=S1(=O)CCCC1	[C][C][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O]	[O][=S][=Branch1][C][=O][C][C][C][C][Ring1][=Branch1]	0.664758	8.378367	3.068511	0.551854	-0.545	0.193123	0.664758	8.378367	0.297296	[ -1, -1 ]	[ 2, 9 ]
COc1ccc(CN(C(=O)C(C)C)[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1	O=C(CNCc1ccccc1)NCc1ccccc1	[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2]	[O][=C][Branch1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.724511	8.36743	2.503124	0.713393	4.0381	0.754454	0.724511	8.36743	0.295929	[ 5, 18 ]	[ 6, 14 ]	CC(C)C(=O)N[C@H](C)C(=O)NCc1ccc(Cl)cc1	CCN(Cc1ccc(OC)cc1)C(=O)C(C)C	COc1ccc(C)cc1	O=CNCc1ccc(Cl)cc1
O=[N+]([O-])c1cnn(-c2ccc(Cl)cn2)c1	c1ccc(-n2cccn2)nc1	[O][=N+1][Branch1][C][O-1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Ring1][N]	[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O]	0.576175	8.627746	2.353561	0.756126	1.8289	0.483875	0.576175	8.627746	0.328468	[ -1, -1 ]	[ 2, 6 ]	Clc1ccc(-n2cccn2)nc1	O=[N+]([O-])c1cn[nH]c1	O=[NH+][O-]	Clc1cccnc1
O=C(Nc1cnc2ccccc2c1)c1cnccn1	O=C(Nc1cnc2ccccc2c1)c1cnccn1	[O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1]	[O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1]	0.757209	8.817285	1.961369	0.86818	2.2771	0.53877	0.757209	8.817285	0.352161	[ -1, -1 ]	[ 2, 12 ]	NC(=O)c1cnccn1	O=CNc1cnc2ccccc2c1	c1ccc2ncccc2c1	c1cnccn1
Cc1cccc(N2CC[NH+](CC(=O)NCCn3cnc(C)c3C)CC2)c1	O=C(C[NH+]1CCN(c2ccccc2)CC1)NCCn1ccnc1	[C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]	[O][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][N][C][=C][N][=C][Ring1][Branch1]	0.784355	7.242184	3.437739	0.44636	0.32966	0.30025	0.784355	7.242184	0.155273	[ 5, 14 ]	[ 5, 12 ]	Cc1ncn(CCNC(=O)C[NH+]2CCNCC2)c1C	Cc1cccc(N2CC[NH+](CC=O)CC2)c1	Cc1ccccc1	Cc1ncn(CCN)c1C
O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[N@@H+](Cc1ccccn1)C2	O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[N@@H+](Cc1ccccn1)C2	[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C]	[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C]	0.861903	7.867098	4.890989	0.031146	1.0587	0.389542	0.861903	7.867098	0.233387	[ 11, 19 ]	[ 11, 19 ]	c1ccc(C[N@H+]2C[C@@H]3CC[C@H](C2)NC3)nc1	O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[NH2+]C2	O=CCc1ccc2c(c1)OCO2	Cc1ccccn1
COc1ccc(C)cc1-n1ccc(C(=O)N2CC(n3ccnc3)C2)n1	O=C(c1ccn(-c2ccccc2)n1)N1CC(n2ccnc2)C1	[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][S]	[O][=C][Branch2][Ring1][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][N][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2]	0.73108	7.099457	2.580073	0.691408	2.08292	0.514987	0.73108	7.099457	0.137432	[ 8, 14 ]	[ 8, 14 ]	O=C(c1cc[nH]n1)N1CC(n2ccnc2)C1	COc1ccc(C)cc1-n1ccc(C=O)n1	COc1ccc(C)cc1	c1cn(C2CNC2)cn1
COc1cccc(-c2nn3c(CCc4ccccc4)nnc3s2)c1OC	c1ccc(CCc2nnc3sc(-c4ccccc4)nn23)cc1	[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][S][Ring1][S][=C][Ring2][Ring1][=Branch1][O][C]	[C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1]	0.521144	11.898014	2.264741	0.781503	3.6552	0.707557	0.521144	11.898014	0.737252	[ 6, 10 ]	[ 6, 10 ]	c1ccc(CCc2nnc3scnn23)cc1	COc1cccc(-c2nn3cnnc3s2)c1OC	COc1ccccc1OC	CCc1ccccc1
COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1	O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1	[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N]	[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]	0.653398	7.295974	2.111481	0.825291	3.07152	0.636069	0.653398	7.295974	0.161997	[ 6, 17 ]	[ 10, 17 ]
CCN(C(=O)C[N@@H+]1CC[C@](C)(O)[C@H](Oc2cccc(F)c2)C1)c1cccc(C)c1	O=C(C[N@@H+]1CCC[C@H](Oc2ccccc2)C1)Nc1ccccc1	[C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][N@@H1+1][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]	[O][=C][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.778356	10.582588	4.292418	0.202166	1.97422	0.501673	0.778356	10.582588	0.572824	[ 5, 21 ]	[ 4, 12 ]	C[N@@H+]1CC[C@](C)(O)[C@H](Oc2cccc(F)c2)C1	CCN(C(=O)C[NH+]1CCC(C)(O)CC1)c1cccc(C)c1	CCN(C=O)c1cccc(C)c1	Oc1cccc(F)c1
CCN(CC)S(=O)(=O)N1CCN(c2ncccn2)CC1	c1cnc(N2CCNCC2)nc1	[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]	[C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N]	0.775852	8.454799	2.282377	0.776464	0.1852	0.282557	0.775852	8.454799	0.30685	[ 7, 11 ]	[ 7, 11 ]	c1cnc(N2CCNCC2)nc1	CCN(CC)S(=O)(=O)N1CCNCC1	CCN(CC)[SH](=O)=O	c1cncnc1
C[C@H]1C[N@@H+](Cc2ncnn2C(C)(C)C)C[C@H](c2ccc(F)cc2)O1	c1ccc([C@H]2C[N@H+](Cc3ncn[nH]3)CCO2)cc1	[C][C@H1][C][N@@H1+1][Branch1][P][C][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch1]	[C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=N][NH1][Ring1][Branch1][C][C][O][Ring1][N][C][=C][Ring2][Ring1][C]	0.930116	9.529565	4.593731	0.116077	1.7171	0.470182	0.930116	9.529565	0.441196	[ 3, 15 ]	[ 3, 15 ]	C[C@H]1C[NH2+]C[C@H](c2ccc(F)cc2)O1	C[C@H]1C[N@@H+](Cc2ncnn2C(C)(C)C)CCO1	Cc1ncnn1C(C)(C)C	Fc1ccccc1
O=C([O-])c1cccc(S(=O)(=O)N2CCCCC2)c1	O=S(=O)(c1ccccc1)N1CCCCC1	[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C]	[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]	0.785622	10.079618	2.272219	0.779366	0.2247	0.287395	0.785622	10.079618	0.509952	[ -1, -1 ]	[ 2, 7 ]	O=S(=O)(c1ccccc1)N1CCCCC1	O=C([O-])c1ccccc1	O=C[O-]	O=[SH](=O)N1CCCCC1
COCC[NH+]1CCN(Cc2nnnn2-c2cc(C)ccc2F)CC1	c1ccc(-n2nnnc2CN2CC[NH2+]CC2)cc1	[C][O][C][C][NH1+1][C][C][N][Branch2][Ring1][Branch1][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring2]	[C][=C][C][=C][Branch1][P][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]	0.768114	6.844592	3.572088	0.407975	-0.54328	0.193333	0.768114	6.844592	0.105574	[ 7, 13 ]	[ 7, 13 ]	Cc1ccc(F)c(-n2nnnc2C)c1	COCC[NH+]1CCN(Cc2nnn[nH]2)CC1	COCC[NH+]1CCNCC1	Cc1ccc(F)cc1
CC1(C)CC(=O)c2sc(NC(=O)c3cc(-c4ccccc4)on3)nc2C1	O=C(Nc1nc2c(s1)C(=O)CCC2)c1cc(-c2ccccc2)on1	[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][=N][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch2]	[O][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O]	0.74955	7.418529	2.482966	0.719152	4.2055	0.774957	0.74955	7.418529	0.177316	[ 8, 14 ]	[ 8, 14 ]	NC(=O)c1cc(-c2ccccc2)on1	CC1(C)CC(=O)c2sc(NC(=O)c3ccon3)nc2C1	CC1(C)CC(=O)c2scnc2C1	c1ccccc1
COc1ccc([C@H]2CN(C(=O)c3ccsc3)CC[N@H+]2C)cc1	O=C(c1ccsc1)N1CC[NH2+][C@@H](c2ccccc2)C1	[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][N@H1+1][Ring1][=N][C][C][=C][Ring2][Ring1][Ring2]	[O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][NH2+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]	0.930062	12.873903	3.922713	0.307796	1.4685	0.439733	0.930062	12.873903	0.859238	[ 5, 8 ]	[ 5, 8 ]	C[NH+]1CCN(C(=O)c2ccsc2)CC1	COc1ccc([C@H]2CNCC[N@H+]2C)cc1	COc1ccccc1	O=Cc1ccsc1
Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1	O=C(COc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1	[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N]	[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N]	0.893723	6.420928	2.20047	0.799866	3.63702	0.705331	0.893723	6.420928	0.052616	[ 7, 16 ]	[ 9, 16 ]	O=CNc1ccc(C(=O)N2CCCC2)cc1	Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1	CCOc1ccccc1C	O=CN1CCCC1
O=C1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3c(F)cccc3Cl)C3CC3)c2)CCN1	O=C1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)C3CC3)c2)CCN1	[O][=C][C][N][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1][C][C][N][Ring2][Ring1][=C]	[O][=C][C][N][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1][C][C][N][Ring2][Ring1][N]	0.709375	8.597283	2.471163	0.722525	2.4044	0.554361	0.709375	8.597283	0.32466	[ 6, 13 ]	[ 6, 14 ]	O=C(c1ccccc1)N(Cc1c(F)cccc1Cl)C1CC1	O=C1CN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CCN1	O=C1CN([SH](=O)=O)CCN1	Cc1c(F)cccc1Cl
COc1cccc(C#N)c1OCC(=O)N1CCCCCC1	O=C(COc1ccccc1)N1CCCCCC1	[C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1]	[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1]	0.852861	7.726749	2.039213	0.845939	2.34828	0.547488	0.852861	7.726749	0.215844	[ -1, -1 ]	[ 9, 13 ]	O=C(CO)N1CCCCCC1	COc1cccc(C#N)c1OCC=O	COc1cccc(C#N)c1	C1CCCNCC1
O=C(Nc1ccc2[nH]ccc2c1)c1cccc(-n2cccc2)c1	O=C(Nc1ccc2[nH]ccc2c1)c1cccc(-n2cccc2)c1	[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O]	[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O]	0.584856	8.385871	2.101221	0.828223	4.2109	0.775619	0.584856	8.385871	0.298234	[ -1, -1 ]	[ 2, 16 ]
O=S(=O)(c1cccnc1)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1	O=S(=O)(c1cccnc1)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1	[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][#C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C]	[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][#C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C]	0.881508	9.563075	4.049875	0.271464	0.4858	0.319374	0.881508	9.563075	0.445384	[ 2, 12 ]	[ 2, 12 ]	O=[SH](=O)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1	O=S(=O)(c1cccnc1)N1CCCC1	c1ccncc1	c1ccc2c(c1)CC[NH2+]C2
CC[C@@H](NC(=O)[C@@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)cc1	O=C(CNc1ccccc1)NCc1ccccc1	[C][C][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]	[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.760181	6.390963	3.038748	0.560358	4.03386	0.753935	0.760181	6.390963	0.04887	[ 2, 8 ]	[ 3, 8 ]	Cc1cc(C)cc(N([C@H](C)C=O)S(C)(=O)=O)c1	CC[C@@H](NC(=O)[C@@H](C)NS(C)(=O)=O)c1ccc(C)cc1	CC[C@@H](N)c1ccc(C)cc1	Cc1cccc(C)c1
NC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]12	O=C1[C@@H]2[C@H](C[N@@H+]3C=Cc4ccccc4[C@@H]23)C(=O)N1c1ccc2c(c1)OCO2	[N][C][=Branch1][C][=O][C@H1][C@@H1][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][S][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@@H1+1][Ring2][Ring1][O][Ring1][#Branch2]	[O][=C][C@@H1][C@H1][Branch2][Ring1][C][C][N@@H1+1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]	0.686169	7.87376	4.603324	0.113336	-0.0011	0.259739	0.686169	7.87376	0.23422	[ -1, -1 ]	[ 2, 7 ]
C[C@@H]1[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1	C(#CC1C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C1)c1ccccc1	[C][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][Branch1][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring2][Branch1][C][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]	[C][#Branch2][Ring1][#C][#C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.627774	7.016132	4.44662	0.158109	4.0523	0.756193	0.627774	7.016132	0.127017	[ 2, 21 ]	[ 2, 21 ]
Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Cl)CC2)c1	O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1	[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S][=C][Ring2][Ring1][#Branch2]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]	0.834065	6.713065	1.932285	0.87649	3.99624	0.749327	0.834065	6.713065	0.089133	[ 6, 15 ]	[ 6, 13 ]	O=C(Nc1ccccc1Cl)C1CCN([SH](=O)=O)CC1	Cc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1	Cc1ccc(C)cc1	O=CNc1ccccc1Cl
CC[C@H](C(=O)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)[N@H+](C)CC	C1C2CC3CC1CC(C2)C3	[C][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C@@H1][C][C@@H1][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][N@H1+1][Branch1][C][C][C][C]	[C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1]	0.69171	9.286152	6.146764	0	0.4995	0.321052	0.69171	9.286152	0.410769	[ -1, -1 ]	[ 5, 16 ]	CC[C@H](C(N)=O)[N@H+](C)CC	CCCC(=O)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	OC12CC3C[C@H](C1)C[C@@H](C3)C2	CC[NH2+]C
COC(=O)c1ccc(S(=O)(=O)N(C)C)nc1	c1ccncc1	[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][Ring1][N]	[C][=C][C][=N][C][=C][Ring1][=Branch1]	0.705665	9.235927	2.148199	0.8148	0.1185	0.274387	0.705665	9.235927	0.404491	[ -1, -1 ]	[ 3, 7 ]	CN(C)S(=O)(=O)c1ccccn1	COC(=O)c1cccnc1	COC=O	CN(C)[SH](=O)=O
CCOC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F	c1cn[nH]c1	[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F]	[C][C][=N][NH1][C][=Ring1][Branch1]	0.771382	8.579735	2.509082	0.711691	2.8336	0.606929	0.771382	8.579735	0.322467	[ -1, -1 ]	[ 4, 13 ]	CC(C)(C)n1nccc1C(F)(F)F	CCOC(=O)c1cnn(C(C)(C)C)c1	CCOC=O	FC(F)F
Cc1ccc(NC(=O)c2nnn(-c3ccc(C)cc3)c2O)cc1	O=C(Nc1ccccc1)c1cn(-c2ccccc2)nn1	[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][O][C][=C][Ring2][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O]	0.779437	8.478684	2.029656	0.84867	2.84204	0.607963	0.779437	8.478684	0.309836	[ 4, 11 ]	[ 5, 11 ]
CCCC[N@H+](C)[C@@H](C)C(=O)Nc1ccc(C#N)cc1	c1ccccc1	[C][C][C][C][N@H1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]	[C][=C][C][=C][C][=C][Ring1][=Branch1]	0.807239	8.682933	3.808167	0.340524	1.20008	0.406858	0.807239	8.682933	0.335367	[ -1, -1 ]	[ 5, 10 ]	CCC(=O)Nc1ccc(C#N)cc1	CCCC[N@H+](C)[C@@H](C)C(N)=O	CCCC[NH2+]C	N#Cc1ccccc1
O=C(NCC[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1cnc[nH]1	O=C(NCC[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1cnc[nH]1	[O][=C][Branch2][Ring1][=Branch1][N][C][C][C@@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][N][=C][NH1][Ring1][Branch1]	[O][=C][Branch2][Ring1][=Branch1][N][C][C][C@@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][N][=C][NH1][Ring1][Branch1]	0.732688	6.172689	4.17987	0.234323	0.6346	0.337598	0.732688	6.172689	0.021586	[ 1, 8 ]	[ 4, 8 ]	c1ccc(C[NH+]2CCCC2)cc1	O=C(NCC[C@@H]1CC[NH2+]C1)c1cnc[nH]1	CCNC(=O)c1cnc[nH]1	Cc1ccccc1
Cc1ccc(C(=O)[O-])cc1-n1c(C)ccc1C	c1ccc(-n2cccc2)cc1	[C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C]	[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O]	0.785897	8.801236	2.62088	0.679749	1.76606	0.476178	0.785897	8.801236	0.350155	[ -1, -1 ]	[ 4, 9 ]	Cc1ccccc1-n1c(C)ccc1C	Cc1ccc(C(=O)[O-])cc1	O=C[O-]	Cc1ccc(C)[nH]1
O=C(Nc1cccc(Cl)c1)c1cn(-c2ccccc2)nc1-c1cccnc1	O=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccnc1	[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]	0.55565	8.474807	1.981758	0.862355	4.84	0.85267	0.55565	8.474807	0.309351	[ 9, 12 ]	[ 9, 20 ]	c1ccc(-n2ccc(-c3cccnc3)n2)cc1	O=C(Nc1cccc(Cl)c1)c1cnn(-c2ccccc2)c1	O=CNc1cccc(Cl)c1	c1ccncc1
Cn1cc2c(n1)[C@@H](C(=O)Nc1ccccc1F)CN(C(=O)c1ccncc1)C2	O=C(Nc1ccccc1)[C@H]1CN(C(=O)c2ccncc2)Cc2c[nH]nc21	[C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][P]	0.7575	6.619727	3.081305	0.548198	2.3325	0.545555	0.7575	6.619727	0.077466	[ 6, 18 ]	[ 6, 18 ]	Cn1cc2c(n1)CCN(C(=O)c1ccncc1)C2	Cn1cc2c(n1)[C@@H](C(=O)Nc1ccccc1F)CNC2	O=CNc1ccccc1F	O=Cc1ccncc1
COC[C@@]1(O)CCN(C(=O)Nc2ccc(SC)cc2)CC1(C)C	O=C(Nc1ccccc1)N1CCCCC1	[C][O][C][C@@][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C][Branch1][C][C][C]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]	0.828509	6.972551	3.107157	0.540812	3.0498	0.633409	0.828509	6.972551	0.121569	[ -1, -1 ]	[ 2, 7 ]	CSc1ccc(NC(=O)N2CC[C@H](O)C(C)(C)C2)cc1	COC[C@@]1(O)CCNCC1(C)C	COC	CSc1ccc(NC=O)cc1
CCN(C(=O)c1ccccc1)c1nc(-c2ccccc2)cs1	O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1	[C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O]	[O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.711864	9.010939	1.86165	0.896671	4.4768	0.808186	0.711864	9.010939	0.376367	[ 2, 13 ]	[ 2, 13 ]
CC(C)(C)c1csc(CNC(=O)c2ncoc2C2CC2)n1	O=C(NCc1nccs1)c1ncoc1C1CC1	[C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][P]	[O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1]	0.941286	7.400993	2.822191	0.622231	3.236	0.656214	0.941286	7.400993	0.175124	[ -1, -1 ]	[ 3, 11 ]
CSc1ccccc1NC(=O)[C@@H](C)n1nc(C)c([N+](=O)[O-])c1C	O=C(Cn1cccn1)Nc1ccccc1	[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C]	[O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.514403	7.414203	2.76167	0.639523	3.32974	0.667695	0.514403	7.414203	0.176775	[ -1, -1 ]	[ 10, 17 ]	CCn1nc(C)c([N+](=O)[O-])c1C	CSc1ccccc1NC(=O)[C@@H](C)n1nc(C)cc1C	CSc1ccccc1NC=O	O=[NH+][O-]
COc1cccc(CCC(=O)N2C[C@@H](C)[C@@](C)(O)C2)c1	O=C(CCc1ccccc1)N1CCCC1	[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2][=C][Ring2][Ring1][C]	[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]	0.913591	9.241211	3.009244	0.568787	1.8571	0.487329	0.913591	9.241211	0.405151	[ -1, -1 ]	[ 6, 10 ]	CCC(=O)N1C[C@@H](C)[C@@](C)(O)C1	COc1cccc(CCC=O)c1	COc1ccccc1	C[C@@H]1CNC[C@]1(C)O
O=C(COc1cccc(Cl)c1)Nc1cccnc1	O=C(COc1ccccc1)Nc1cccnc1	[O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]	[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]	0.921759	8.260854	1.67025	0.951357	2.7525	0.596996	0.921759	8.260854	0.282607	[ -1, -1 ]	[ 3, 11 ]	O=C(CO)Nc1cccnc1	NC(=O)COc1cccc(Cl)c1	Clc1ccccc1	c1ccncc1
N#CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1	O=C1S/C(=C/c2ccccc2)C(=O)N1Cc1ccccc1	[N][#C][C][O][C][=C][C][=C][Branch2][Ring1][#C][/C][=C][/S][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2]	[O][=C][S][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.415764	10.672056	2.291357	0.773898	3.73368	0.717169	0.415764	10.672056	0.584007	[ 8, 14 ]	[ 8, 14 ]	O=C1CSC(=O)N1Cc1ccc([N+](=O)[O-])cc1	CN1C(=O)S/C(=C/c2ccc(OCC#N)cc2)C1=O	Cc1ccc(OCC#N)cc1	O=[N+]([O-])c1ccccc1
Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c(-n2cnnc2)c1	O=C(COc1ccccc1-n1cnnc1)Nc1cc2c(s1)CCCC2	[C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][Ring1][=Branch2][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring2][Ring1][O]	[O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1]	0.71703	7.697971	2.625797	0.678344	3.4052	0.676938	0.71703	7.697971	0.212246	[ -1, -1 ]	[ 8, 21 ]	Cc1ccc(OCC=O)c(-n2cnnc2)c1	Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	N#Cc1c(N)sc2c1CCCC2	c1nnc[nH]1
CN(C)C(=O)N1C[C@H]2C[N@H+](CCOc3ccccc3)C[C@@]2(C(=O)[O-])C1	c1ccc(OCC[N@@H+]2CC3CNC[C@H]3C2)cc1	[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N@H1+1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Ring1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][Ring2]	[C][=C][C][=C][Branch1][S][O][C][C][N@@H1+1][C][C][C][N][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][=C][Ring1][P]	0.689835	8.355854	4.72131	0.079626	-1.6864	0.053326	0.689835	8.355854	0.294482	[ -1, -1 ]	[ 4, 9 ]	O=C([O-])[C@]12CNC[C@H]1C[N@H+](CCOc1ccccc1)C2	CN(C)C(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)[O-])C1	CN(C)C=O	CCOc1ccccc1
O=C(Oc1ccccc1)C1[C@H]2CCC[C@@H]1C2c1ccccc1	O=C(Oc1ccccc1)C1[C@H]2CCC[C@@H]1C2c1ccccc1	[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.618004	10.283808	3.815532	0.338419	4.4219	0.801461	0.618004	10.283808	0.535476	[ 8, 15 ]	[ 8, 15 ]
CCCCN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O	O=C1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N1	[C][C][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][S][=O]	[O][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][S]	0.828626	8.868917	2.667957	0.666298	2.4309	0.557607	0.828626	8.868917	0.358615	[ -1, -1 ]	[ 3, 8 ]
Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)no1	O=C(Nc1ccccc1)Nc1ccon1	[C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][O][Ring1][P]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][O][N][=Ring1][Branch1]	0.878365	7.950727	1.936291	0.875345	3.93382	0.741682	0.878365	7.950727	0.243841	[ -1, -1 ]	[ 3, 7 ]	NC(=O)Nc1ccc(Cl)c(Cl)c1	Cc1cc(NC(N)=O)no1	Cc1ccno1	Clc1ccccc1Cl
COc1ccc(Cl)cc1NC(=O)c1nnn(-c2ccccc2OC)c1C	O=C(Nc1ccccc1)c1cn(-c2ccccc2)nn1	[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Ring1][=N][C]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O]	0.741189	6.703973	2.029031	0.848848	3.49862	0.68838	0.741189	6.703973	0.087997	[ 8, 15 ]	[ 9, 15 ]
C[C@@H](C[NH3+])N(C)C(=O)c1ccccc1Br	c1ccccc1	[C][C@@H1][Branch1][Ring1][C][NH3+1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]	[C][=C][C][=C][C][=C][Ring1][=Branch1]	0.881264	7.429151	3.245614	0.501253	1.1515	0.400908	0.881264	7.429151	0.178644	[ -1, -1 ]	[ 3, 7 ]	CNC(=O)c1ccccc1Br	C[C@@H](C[NH3+])N(C)C=O	CCC[NH3+]	Brc1ccccc1
O=C(Nc1cccc(-c2cnc[nH]2)c1)N1CCC[C@H](Cn2ccnc2)C1	O=C(Nc1cccc(-c2cnc[nH]2)c1)N1CCC[C@H](Cn2ccnc2)C1	[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N]	[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N]	0.758179	9.523103	2.999148	0.571672	3.2173	0.653924	0.758179	9.523103	0.440388	[ 1, 18 ]	[ 1, 19 ]
CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4C)[C@@H]3C2=O)cc1	O=C(CN1N=N[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21)Nc1ccccc1	[C][C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@H1][N][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O]	[O][=C][Branch2][Ring1][=C][C][N][N][=N][C@@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][=N][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.79252	6.99235	3.113154	0.539099	2.48932	0.564762	0.79252	6.99235	0.124044	[ 5, 15 ]	[ 5, 12 ]	Cc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)NC(=O)[C@H]21	CCc1ccc(N2C(=O)[C@H]3N=NN[C@@H]3C2=O)cc1	CCc1ccccc1	CC(=O)Nc1ccccc1C
Cc1ccoc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1	O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccco1	[C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S]	[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1]	0.898049	9.574498	2.106153	0.826813	2.07792	0.514374	0.898049	9.574498	0.446812	[ 5, 16 ]	[ 7, 14 ]	Nc1ccc(OCC(=O)N2CCOCC2)cc1	COc1ccc(NC(=O)c2occc2C)cc1	Cc1ccoc1C=O	O=CN1CCOCC1
Cc1cc(C)c2[nH]c(C(=O)NCC3(C(=O)[O-])CCCC3)c(C)c2c1	O=C(NCC1CCCC1)c1cc2ccccc2[nH]1	[C][C][=C][C][Branch1][C][C][=C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][Ring1][Branch2][=C][Branch1][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1]	[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]	0.901937	8.317057	2.975158	0.578526	2.13326	0.521152	0.901937	8.317057	0.289632	[ -1, -1 ]	[ 7, 12 ]	O=CNCC1(C(=O)[O-])CCCC1	Cc1cc(C)c2[nH]c(C(=O)NCC3CCCC3)c(C)c2c1	Cc1cc(C)c2[nH]cc(C)c2c1	O=C[O-]
CCOc1cc(Br)c(CC(=O)NC(C)C)cc1OCC	c1ccccc1	[C][C][O][C][=C][C][Branch1][C][Br][=C][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=C][O][C][C]	[C][=C][C][=C][C][=C][Ring1][=Branch1]	0.825544	7.284364	2.052959	0.842012	3.3136	0.665719	0.825544	7.284364	0.160546	[ -1, -1 ]	[ 2, 7 ]
S=C(NCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1	S=C(NCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1	[S][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]	[S][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]	0.830254	7.38538	3.080513	0.548425	1.4618	0.438913	0.830254	7.38538	0.173172	[ 9, 13 ]	[ 9, 13 ]
CCN1CC[NH2+][C@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O	O=C1NCC[NH2+][C@@H]1Cc1ccc(-c2ccccc2)cc1	[C][C][N][C][C][NH2+1][C@H1][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring1][=C][C][Ring2][Ring1][Branch1][=O]	[O][=C][N][C][C][NH2+1][C@@H1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]	0.909389	9.76126	3.369151	0.465957	1.6988	0.46794	0.909389	9.76126	0.470158	[ 6, 11 ]	[ 6, 11 ]	COc1cccc(-c2ccc(C)cc2)c1	CCN1CC[NH2+][C@H](Cc2ccccc2)C1=O	CCN1CC[NH2+]CC1=O	COc1ccccc1
CCc1[nH]nc(C(=O)N2C[C@@H](C(C)C)O[C@@H](c3ccccc3)C2)c1C	O=C(c1cc[nH]n1)N1CCO[C@@H](c2ccccc2)C1	[C][C][C][NH1][N][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=Ring2][Ring1][=Branch1][C]	[O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]	0.925529	8.168728	3.434333	0.447333	3.51882	0.690854	0.925529	8.168728	0.271091	[ 5, 15 ]	[ 7, 15 ]	CC(C)[C@@H]1CNC[C@H](c2ccccc2)O1	CCc1[nH]nc(C(=O)N2CCO[C@H](C(C)C)C2)c1C	CCc1[nH]nc(C=O)c1C	c1ccccc1
COc1ccc(C2=NOC(=O)/C2=C\c2cccc([N+](=O)[O-])c2[O-])cc1OC	O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1	[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][=Branch1][C][=O][/C][Ring1][=Branch1][=C][\C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O-1][C][=C][Ring2][Ring1][#Branch1][O][C]	[O][=C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][Ring1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]	0.341754	11.430234	2.958217	0.583367	2.0301	0.508517	0.341754	11.430234	0.678779	[ 5, 12 ]	[ 5, 12 ]	O=C1ON=C/C1=C/c1cccc([N+](=O)[O-])c1[O-]	C=C1C(=O)ON=C1c1ccc(OC)c(OC)c1	COc1ccccc1OC	O=[N+]([O-])c1ccccc1[O-]
Cc1ccc(/[NH+]=C(\N)Nc2ncccc2[N+](=O)[O-])cc1	C(Nc1ccccn1)=[NH+]c1ccccc1	[C][C][=C][C][=C][Branch2][Ring1][Ring2][/NH1+1][=C][Branch1][C][\N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring1]	[C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.324973	7.559911	3.276805	0.492341	0.43712	0.313411	0.324973	7.559911	0.194989	[ -1, -1 ]	[ 5, 14 ]
Cc1ccc(C)c([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	O=C(CNc1ccc2c(c1)OCCO2)NCc1ccccc1	[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][N]	[O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.779737	7.583261	2.785736	0.632647	2.71804	0.592775	0.779737	7.583261	0.197908	[ 8, 13 ]	[ 8, 13 ]	CS(=O)(=O)N(CC(N)=O)c1ccc2c(c1)OCCO2	Cc1ccc(C)c([C@H](C)NC(=O)CNS(C)(=O)=O)c1	CCc1cc(C)ccc1C	c1ccc2c(c1)OCCO2
CCCc1nnsc1C(=O)N1CCc2nc(NC(=O)OCC)sc2C1	O=C(c1cnns1)N1CCc2ncsc2C1	[C][C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][O][C][C][S][C][=Ring1][O][C][Ring1][#C]	[O][=C][Branch1][Branch2][C][=C][N][=N][S][Ring1][Branch1][N][C][C][C][N][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2]	0.855152	7.201421	2.744056	0.644555	2.714	0.59228	0.855152	7.201421	0.150178	[ 7, 15 ]	[ 9, 15 ]	CCOC(=O)Nc1nc2c(s1)CNCC2	CCCc1nnsc1C(=O)N1CCc2ncsc2C1	CCCc1nnsc1C=O	CCOC(N)=O
CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1SC	O=C(Nc1ccccc1)c1cccnc1	[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]	0.719368	7.752478	2.374038	0.750275	4.9208	0.862566	0.719368	7.752478	0.21906	[ -1, -1 ]	[ 8, 15 ]	CCN(CC)c1ccccc1NC(=O)c1cccnc1SC	CCN(CC)c1ccc(C(F)(F)F)cc1N	FC(F)F	CSc1ncccc1C=O
C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)cc1	O=C1Nc2ccccc2[C@]12C[C@H](c1ccc(OCc3ccccc3)cc1)CN2	[C][C@@H1][N][C@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@H1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C@@H1][Ring1][P][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][#C]	[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][N][Ring2][Ring1][Ring1]	0.456025	7.557951	4.204627	0.22725	3.9729	0.746469	0.456025	7.557951	0.194744	[ 17, 21 ]	[ 13, 17 ]	C[C@@H]1N[C@@]2(C[C@@H]1c1ccc(OCc3cccc(F)c3)cc1)C(=O)Nc1ccccc12	C[C@H]1C[C@@H]([N+](=O)[O-])[C@]2(N1)C(=O)Nc1ccccc12	O=[NH+][O-]	Fc1cccc(COc2ccccc2)c1
CCC[C@H](n1nnc2ccccc21)[NH+]1CCOCC1	c1ccc2c(c1)nnn2C[NH+]1CCOCC1	[C][C][C][C@H1][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]	[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][NH1+1][C][C][O][C][C][Ring1][=Branch1]	0.87846	7.993569	4.14174	0.245217	0.6451	0.338885	0.87846	7.993569	0.249196	[ -1, -1 ]	[ 2, 12 ]	c1ccc2c(c1)nnn2C[NH+]1CCOCC1	CCCCn1nnc2ccccc21	CCC	C1COCC[NH2+]1
Cc1cc([C@@H]2CCCN(C(=O)N[C@H](C)c3ncc(C)s3)C2)[nH]n1	O=C(NCc1nccs1)N1CCC[C@@H](c2ccn[nH]2)C1	[C][C][C][=C][Branch2][Ring1][#C][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][P][NH1][N][=Ring2][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][N][C][C][C][C@@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O]	0.906039	6.81109	3.625822	0.392622	3.13324	0.643628	0.906039	6.81109	0.101386	[ 3, 11 ]	[ 3, 11 ]	Cc1cnc([C@@H](C)NC(=O)N2CCCCC2)s1	Cc1cc([C@@H]2CCCN(C(N)=O)C2)[nH]n1	Cc1cc[nH]n1	CCc1ncc(C)s1
COc1cccc(/C=N/c2cccc(NC(=O)c3ccco3)c2)c1O	O=C(Nc1cccc(/N=C/c2ccccc2)c1)c1ccco1	[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][/C][=N][/C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][=C][Ring2][Ring1][=Branch1][O]	[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1]	0.689892	13.17137	2.280347	0.777044	3.9967	0.749384	0.689892	13.17137	0.896421	[ 6, 14 ]	[ 6, 13 ]	C=Nc1cccc(NC(=O)c2ccco2)c1	COc1cccc(/C=N/c2ccccc2)c1O	COc1ccccc1O	NC(=O)c1ccco1
Cc1nn(C)c(C)c1CN(CCO)C(=O)[C@@H](c1ccc2c(c1)OCO2)[NH+](C)C	O=C(Cc1ccc2c(c1)OCO2)NCc1cn[nH]c1	[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1+1][Branch1][C][C][C]	[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][=N][NH1][C][=Ring1][Branch1]	0.695329	7.341658	3.747951	0.357728	-0.02766	0.256486	0.695329	7.341658	0.167707	[ 8, 15 ]	[ 8, 15 ]	C[NH+](C)[C@@H](C(=O)NCCO)c1ccc2c(c1)OCO2	Cc1nn(C)c(C)c1CN(CCO)C(=O)C[NH+](C)C	Cc1nn(C)c(C)c1C	c1ccc2c(c1)OCO2
Cc1ccc2[nH]c(C(=O)[O-])c(NC(=O)c3ccccc3)c2c1	O=C(Nc1c[nH]c2ccccc12)c1ccccc1	[C][C][=C][C][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1]	[O][=C][Branch1][#C][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.775084	8.920996	2.294927	0.772878	2.09212	0.516113	0.775084	8.920996	0.365124	[ -1, -1 ]	[ 6, 10 ]	Cc1ccc2[nH]cc(NC(=O)c3ccccc3)c2c1	Cc1ccc2[nH]c(C(=O)[O-])cc2c1	O=C[O-]	NC(=O)c1ccccc1
Cc1ccc(CS(=O)(=O)Nc2ccc(Cl)cc2)cc1	O=S(=O)(Cc1ccccc1)Nc1ccccc1	[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C]	[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	0.936714	11.008068	1.670995	0.951144	3.59032	0.699611	0.936714	11.008068	0.626009	[ -1, -1 ]	[ 4, 9 ]	CS(=O)(=O)Nc1ccc(Cl)cc1	Cc1ccc(CS(N)(=O)=O)cc1	Cc1ccccc1	Clc1ccccc1
CCOc1cnc(-c2ccc(Cl)cc2)o1	c1ccc(-c2ncco2)cc1	[C][C][O][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N]	[C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O]	0.800179	9.26477	2.237483	0.789291	3.3937	0.675529	0.800179	9.26477	0.408096	[ -1, -1 ]	[ 2, 6 ]	Clc1ccc(-c2ncco2)cc1	CCOc1cnco1	CCO	Clc1ccccc1

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

O=C(Cc1ccccc1)c1ccccc1

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

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

0.83068

7.122448

2.123061

0.821983

4.1416

0.767131

0.83068

7.122448

0.140306

[ -1, -1 ]

[ 6, 9 ]

O=CCc1ccc(Cl)cc1Cl

COc1cc(O)c(C(C)=O)c(OC)c1

COc1cc(O)cc(OC)c1

Clc1cccc(Cl)c1

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

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

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

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

0.804685

10.19884

3.104163

0.541668

0.8171

0.359951

0.804685

10.19884

0.524855

[ -1, -1 ]

[ 3, 8 ]

Sc1nnc(/C=C\c2ccccc2)[nH]1

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

CC(=O)[O-]

C=Cc1ccccc1

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

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

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

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

0.74782

7.607112

3.649874

0.38575

0.4712

0.317586

0.74782

7.607112

0.200889

[ 5, 14 ]

[ 7, 11 ]

O=C(Nc1ccc(F)cc1)N1CC[NH2+]CC1

CC(C)NC(=O)[C@@H](C)[NH+]1CCNCC1

CCC(=O)NC(C)C

O=CNc1ccc(F)cc1

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

O=S(=O)(c1ccccc1)N1CCC1

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

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

0.452356

9.22369

2.242488

0.787861

1.4318

0.435238

0.452356

9.22369

0.402961

[ -1, -1 ]

[ 7, 17 ]

O=[N+]([O-])c1ccc(Cl)cc1[SH](=O)=O

CCOC(=O)C1CN(S(=O)(=O)c2cccc(Cl)c2)C1

CCOC(=O)C1CNC1

O=[NH+][O-]

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

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

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

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

0.671979

10.030034

1.868328

0.894763

4.606

0.82401

0.671979

10.030034

0.503754

[ 1, 8 ]

Nc1ccccc1C(=O)NC1CCCCC1

O=C(Nc1ccccc1)c1ccccc1I

O=Cc1ccccc1I

O=CNC1CCCCC1

COc1ccc2c(c1)CCCN2C(=O)Cc1noc2ccccc12

O=C(Cc1noc2ccccc12)N1CCCc2ccccc21

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

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

0.741796

13.474735

2.22372

0.793223

3.3583

0.671193

0.741796

13.474735

0.934342

[ -1, -1 ]

[ 11, 14 ]

O=CCc1noc2ccccc12

COc1ccc2c(c1)CCCN2C(C)=O

COc1ccc2c(c1)CCCN2

c1ccc2oncc2c1

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

c1ccc(-c2noc(-c3cncnc3)n2)cc1

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

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

0.726237

8.760925

2.192749

0.802072

2.51062

0.567371

0.726237

8.760925

0.345116

[ -1, -1 ]

[ 7, 11 ]

Cc1ncc(-c2ncno2)cn1

COc1ccccc1-c1ncon1

COc1ccccc1

Cc1ncccn1

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

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

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

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

0.645091

8.959019

2.549156

0.700241

4.7198

0.837948

0.645091

8.959019

0.369877

[ 6, 17 ]

[ 6, 13 ]

O=C(c1csc(Cc2ccccc2)n1)N1CCCC1

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

COc1ccccc1

c1ccc(Cc2nccs2)cc1

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

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

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

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

0.784342

8.707687

2.545482

0.701291

3.99748

0.749479

0.784342

8.707687

0.338461

[ -1, -1 ]

[ 6, 12 ]

N=Cc1ccc(OC2CSC2)cc1

N#CCc1ccc(/N=C/c2ccccc2)cc1

N#CCc1ccccc1

OC1CSC1

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

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

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

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

0.654649

6.170169

3.30039

0.485603

-0.1027

0.247295

0.654649

6.170169

0.021271

[ 5, 16 ]

[ 5, 14 ]

COc1cccc(NC(=O)C[NH+]2CCCC2)c1

COCC(=O)Nc1ccc(OC)cc1N

COCC(N)=O

O=CC[NH+]1CCCC1

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

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

0.760118

8.846592

3.823428

0.336163

0.6936

0.344825

0.760118

8.846592

0.355824

[ 1, 9 ]

[ 1, 10 ]

NCc1ccccc1C[NH+]1CCCCCC1

Cc1ccccc1CNC(=O)c1cnn[nH]1

O=Cc1cnn[nH]1

C1CCC[NH2+]CC1

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

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

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

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

0.709506

7.5102

3.944484

0.301576

3.5166

0.690582

0.709506

7.5102

0.188775

[ 8, 12 ]

[ 6, 13 ]

C[NH2+]Cc1nc(Cc2cccc(C(F)(F)F)c2)no1

Cc1noc(C[N@@H+](C)[C@@H](C)c2cccs2)n1

CCc1cccs1

FC(F)(F)c1ccccc1

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

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

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

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

0.46644

8.926687

1.983242

0.861931

2.2304

0.53305

0.46644

8.926687

0.365836

[ -1, -1 ]

[ 1, 8 ]

C=Cc1cccc([N+](=O)[O-])c1

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

O=CN1CCCC1

O=[NH+][O-]

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

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

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

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

0.772687

6.577924

4.150077

0.242835

2.5281

0.569512

0.772687

6.577924

0.072241

[ 8, 14 ]

[ 6, 14 ]

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

CC(C)(C)NC(=O)NCCc1cccs1

CC(C)(C)NC=O

c1ccc2c(c1)CC[NH2+]C2

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

c1ccc(-c2ccco2)cc1

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

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

0.770719

7.395346

2.815298

0.624201

2.2956

0.541035

0.770719

7.395346

0.174418

[ 7, 14 ]

[ 6, 14 ]

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

CCC(=O)NC(=S)Nc1cccc(Br)c1

CCC(=O)NC=S

O=C([O-])c1ccco1

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

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

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

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

0.855198

8.065305

3.980386

0.291318

1.315

0.420933

0.855198

8.065305

0.258163

[ 6, 14 ]

O=C(NCC[NH+]1CCCCC1)C1CC1

CN1CCc2cc(CCNC(=O)C3CC3)ccc21

CN1CCc2ccccc21

C1CC[NH2+]CC1

Cn1ccnc1Sc1ccc(F)cc1NC(=O)CCOc1ccccc1

O=C(CCOc1ccccc1)Nc1ccccc1Sc1ncc[nH]1

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

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

0.678815

7.963102

2.17215

0.807957

4.118

0.76424

0.678815

7.963102

0.245388

[ 5, 19 ]

[ 6, 14 ]

O=C(CCOc1ccccc1)Nc1cccc(F)c1

Cn1ccnc1Sc1ccc(F)cc1N

Cn1ccnc1S

O=CCCOc1ccccc1

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

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

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

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

0.567853

6.256122

5.442883

0

-1.9493

0.021126

0.567853

6.256122

0.032015

[ 6, 16 ]

[ 11, 16 ]

Cn1cnnc1C[NH+]1CCC(O)CC1

Cc1nnc([C@@H]2CCC[N@@H+](Cc3nccn3C)C2)n1C

Cn1ccnc1C[NH+]1CCCCC1

OC1CC[NH2+]CC1

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

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

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

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

0.825966

6.105186

2.554492

0.698717

3.50542

0.689212

0.825966

6.105186

0.013148

[ 2, 14 ]

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

CC1=C(C(=O)OCc2ccc(C)cc2)CNC(=O)N1

Cc1ccc(COC=O)cc1

Fc1ccccc1

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

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

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

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

0.776003

6.239594

3.320673

0.479808

1.53562

0.447954

0.776003

6.239594

0.029949

[ 4, 10 ]

CN(C)C(=O)CCn1cnc2ccccc21

CC(=O)N(C)Cc1[nH]cc(C)[nH+]1

Cc1c[nH]c[nH+]1

Cn1cnc2ccccc21

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

O=C(COc1cccc2ccccc12)Nc1ccccc1

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

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

0.771811

9.491327

1.629238

0.963075

4.47414

0.80786

0.771811

9.491327

0.436416

[ -1, -1 ]

[ 4, 9 ]

NC(=O)COc1cccc2ccccc12

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

Cc1cccc(C)c1

c1ccc2ccccc2c1

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

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

0.587111

7.613074

3.235052

0.504271

3.6245

0.703797

0.587111

7.613074

0.201634

[ 1, 17 ]

[ 9, 17 ]

O=C(c1ccnc(-c2cncnc2)c1)N1CCCC[C@@H]2CNC[C@@H]21

O=C(CCc1ccccc1)N1C[C@H]2CCCCN[C@H]2C1

O=CCCc1ccccc1

O=Cc1ccnc(-c2cncnc2)c1

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

O=C(Nc1nc2ccccc2s1)c1cccs1

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

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

0.499187

6.66832

3.382914

0.462025

2.7107

0.591876

0.499187

6.66832

0.08354

[ 7, 15 ]

C[NH+](C)CCN(C=O)c1nc2c(Cl)cccc2s1

C[NH+](C)CCNC(=O)c1ccc([N+](=O)[O-])s1

O=[N+]([O-])c1cccs1

Clc1cccc2scnc12

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

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

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

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

0.792962

9.215668

4.644238

0.101646

-0.0307

0.256114

0.792962

9.215668

0.401958

[ 6, 18 ]

c1ccc2c(c1)[C@H]1CNC[C@@H]1[C@H]2[NH+]1CCOCC1

O=C(C1CC(O)C1)N1C[C@@H]2Cc3ccccc3[C@H]2C1

O=CC1CC(O)C1

C1COCC[NH2+]1

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

O=C(Nc1ccccc1)c1ccccc1

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

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

0.792716

8.894472

1.663785

0.953204

3.26134

0.659318

0.792716

8.894472

0.361809

[ -1, -1 ]

[ 8, 11 ]

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

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

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

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

0.610839

6.226877

1.894253

0.887356

3.33742

0.668636

0.610839

6.226877

0.02836

[ 4, 21 ]

[ 8, 18 ]

O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1

CC(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1

Cc1ccc(CNC=O)cc1

O=[SH](=O)c1ccccc1

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

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

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

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

0.76042

8.772453

3.142072

0.530837

1.41222

0.43284

0.76042

8.772453

0.346557

[ 8, 13 ]

c1ccc2[nH]c(C[NH+]3CCNCC3)nc2c1

Cc1ccccc1C(=O)N1CC[NH+](C)CC1

Cc1ccccc1C=O

c1ccc2[nH]cnc2c1

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

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

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

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

0.811004

8.016364

5.263277

0

0.73

0.349283

0.811004

8.016364

0.252046

[ 11, 16 ]

Cn1cc[nH+]c1C[C@H]1CCC[NH2+]C1

COC(=O)[C@@H](c1ccccc1F)[NH+]1CCCCC1

COC(=O)Cc1ccccc1F

Cc1[nH+]ccn1C

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

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

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

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

0.605505

8.650594

2.001757

0.856641

4.76118

0.843016

0.605505

8.650594

0.331324

[ -1, -1 ]

[ 5, 9 ]

O=C/C=C/c1ccc(Cl)cc1Cl

C=CC(=O)c1ccc(C#N)cc1

N#Cc1ccccc1

Clc1cccc(Cl)c1

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

c1cn[nH]c1

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

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

0.744737

7.993162

2.442866

0.73061

1.4647

0.439268

0.744737

7.993162

0.249145

[ -1, -1 ]

[ 3, 8 ]

CCn1cc(CN(C)[SH](=O)=O)cn1

CCCCS(=O)(=O)NC

CCCC

CCn1cc(C)cn1

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

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

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

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

0.876858

9.773013

4.295766

0.20121

0.9556

0.376914

0.876858

9.773013

0.471627

[ -1, -1 ]

[ 6, 13 ]

FC(F)(F)Oc1ccc(-c2ncon2)cc1

C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)no1

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

OC(F)(F)F

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

O=S1(=O)CCCC1

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

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

0.664758

8.378367

3.068511

0.551854

-0.545

0.193123

0.664758

8.378367

0.297296

[ -1, -1 ]

[ 2, 9 ]

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

O=C(CNCc1ccccc1)NCc1ccccc1

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

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

0.724511

8.36743

2.503124

0.713393

4.0381

0.754454

0.724511

8.36743

0.295929

[ 5, 18 ]

[ 6, 14 ]

CC(C)C(=O)N[C@H](C)C(=O)NCc1ccc(Cl)cc1

CCN(Cc1ccc(OC)cc1)C(=O)C(C)C

COc1ccc(C)cc1

O=CNCc1ccc(Cl)cc1

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

c1ccc(-n2cccn2)nc1

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

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

0.576175

8.627746

2.353561

0.756126

1.8289

0.483875

0.576175

8.627746

0.328468

[ -1, -1 ]

[ 2, 6 ]

Clc1ccc(-n2cccn2)nc1

O=[N+]([O-])c1cn[nH]c1

O=[NH+][O-]

Clc1cccnc1

O=C(Nc1cnc2ccccc2c1)c1cnccn1

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

0.757209

8.817285

1.961369

0.86818

2.2771

0.53877

0.757209

8.817285

0.352161

[ -1, -1 ]

[ 2, 12 ]

NC(=O)c1cnccn1

O=CNc1cnc2ccccc2c1

c1ccc2ncccc2c1

c1cnccn1

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

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

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

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

0.784355

7.242184

3.437739

0.44636

0.32966

0.30025

0.784355

7.242184

0.155273

[ 5, 14 ]

[ 5, 12 ]

Cc1ncn(CCNC(=O)C[NH+]2CCNCC2)c1C

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

Cc1ccccc1

Cc1ncn(CCN)c1C

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

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

0.861903

7.867098

4.890989

0.031146

1.0587

0.389542

0.861903

7.867098

0.233387

[ 11, 19 ]

c1ccc(C[N@H+]2C[C@@H]3CC[C@H](C2)NC3)nc1

O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[NH2+]C2

O=CCc1ccc2c(c1)OCO2

Cc1ccccn1

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

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

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

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

0.73108

7.099457

2.580073

0.691408

2.08292

0.514987

0.73108

7.099457

0.137432

[ 8, 14 ]

O=C(c1cc[nH]n1)N1CC(n2ccnc2)C1

COc1ccc(C)cc1-n1ccc(C=O)n1

COc1ccc(C)cc1

c1cn(C2CNC2)cn1

COc1cccc(-c2nn3c(CCc4ccccc4)nnc3s2)c1OC

c1ccc(CCc2nnc3sc(-c4ccccc4)nn23)cc1

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

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

0.521144

11.898014

2.264741

0.781503

3.6552

0.707557

0.521144

11.898014

0.737252

[ 6, 10 ]

c1ccc(CCc2nnc3scnn23)cc1

COc1cccc(-c2nn3cnnc3s2)c1OC

COc1ccccc1OC

CCc1ccccc1

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

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

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

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

0.653398

7.295974

2.111481

0.825291

3.07152

0.636069

0.653398

7.295974

0.161997

[ 6, 17 ]

[ 10, 17 ]

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

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

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

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

0.778356

10.582588

4.292418

0.202166

1.97422

0.501673

0.778356

10.582588

0.572824

[ 5, 21 ]

[ 4, 12 ]

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

CCN(C(=O)C[NH+]1CCC(C)(O)CC1)c1cccc(C)c1

CCN(C=O)c1cccc(C)c1

Oc1cccc(F)c1

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

c1cnc(N2CCNCC2)nc1

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

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

0.775852

8.454799

2.282377

0.776464

0.1852

0.282557

0.775852

8.454799

0.30685

[ 7, 11 ]

c1cnc(N2CCNCC2)nc1

CCN(CC)S(=O)(=O)N1CCNCC1

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

c1cncnc1

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

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

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

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

0.930116

9.529565

4.593731

0.116077

1.7171

0.470182

0.930116

9.529565

0.441196

[ 3, 15 ]

C[C@H]1C[NH2+]C[C@H](c2ccc(F)cc2)O1

C[C@H]1C[N@@H+](Cc2ncnn2C(C)(C)C)CCO1

Cc1ncnn1C(C)(C)C

Fc1ccccc1

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

O=S(=O)(c1ccccc1)N1CCCCC1

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

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

0.785622

10.079618

2.272219

0.779366

0.2247

0.287395

0.785622

10.079618

0.509952

[ -1, -1 ]

[ 2, 7 ]

O=S(=O)(c1ccccc1)N1CCCCC1

O=C([O-])c1ccccc1

O=C[O-]

O=[SH](=O)N1CCCCC1

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

c1ccc(-n2nnnc2CN2CC[NH2+]CC2)cc1

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

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

0.768114

6.844592

3.572088

0.407975

-0.54328

0.193333

0.768114

6.844592

0.105574

[ 7, 13 ]

Cc1ccc(F)c(-n2nnnc2C)c1

COCC[NH+]1CCN(Cc2nnn[nH]2)CC1

COCC[NH+]1CCNCC1

Cc1ccc(F)cc1

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

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

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

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

0.74955

7.418529

2.482966

0.719152

4.2055

0.774957

0.74955

7.418529

0.177316

[ 8, 14 ]

NC(=O)c1cc(-c2ccccc2)on1

CC1(C)CC(=O)c2sc(NC(=O)c3ccon3)nc2C1

CC1(C)CC(=O)c2scnc2C1

c1ccccc1

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

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

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

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

0.930062

12.873903

3.922713

0.307796

1.4685

0.439733

0.930062

12.873903

0.859238

[ 5, 8 ]

C[NH+]1CCN(C(=O)c2ccsc2)CC1

COc1ccc([C@H]2CNCC[N@H+]2C)cc1

COc1ccccc1

O=Cc1ccsc1

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

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

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

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

0.893723

6.420928

2.20047

0.799866

3.63702

0.705331

0.893723

6.420928

0.052616

[ 7, 16 ]

[ 9, 16 ]

O=CNc1ccc(C(=O)N2CCCC2)cc1

Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1

CCOc1ccccc1C

O=CN1CCCC1

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

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

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

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

0.709375

8.597283

2.471163

0.722525

2.4044

0.554361

0.709375

8.597283

0.32466

[ 6, 13 ]

[ 6, 14 ]

O=C(c1ccccc1)N(Cc1c(F)cccc1Cl)C1CC1

O=C1CN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CCN1

O=C1CN([SH](=O)=O)CCN1

Cc1c(F)cccc1Cl

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

O=C(COc1ccccc1)N1CCCCCC1

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

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

0.852861

7.726749

2.039213

0.845939

2.34828

0.547488

0.852861

7.726749

0.215844

[ -1, -1 ]

[ 9, 13 ]

O=C(CO)N1CCCCCC1

COc1cccc(C#N)c1OCC=O

COc1cccc(C#N)c1

C1CCCNCC1

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

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

0.584856

8.385871

2.101221

0.828223

4.2109

0.775619

0.584856

8.385871

0.298234

[ -1, -1 ]

[ 2, 16 ]

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

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

0.881508

9.563075

4.049875

0.271464

0.4858

0.319374

0.881508

9.563075

0.445384

[ 2, 12 ]

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

O=S(=O)(c1cccnc1)N1CCCC1

c1ccncc1

c1ccc2c(c1)CC[NH2+]C2

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

O=C(CNc1ccccc1)NCc1ccccc1

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

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

0.760181

6.390963

3.038748

0.560358

4.03386

0.753935

0.760181

6.390963

0.04887

[ 2, 8 ]

[ 3, 8 ]

Cc1cc(C)cc(N([C@H](C)C=O)S(C)(=O)=O)c1

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

CC[C@@H](N)c1ccc(C)cc1

Cc1cccc(C)c1

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

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

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

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

0.686169

7.87376

4.603324

0.113336

-0.0011

0.259739

0.686169

7.87376

0.23422

[ -1, -1 ]

[ 2, 7 ]

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

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

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

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

0.627774

7.016132

4.44662

0.158109

4.0523

0.756193

0.627774

7.016132

0.127017

[ 2, 21 ]

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

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

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

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

0.834065

6.713065

1.932285

0.87649

3.99624

0.749327

0.834065

6.713065

0.089133

[ 6, 15 ]

[ 6, 13 ]

O=C(Nc1ccccc1Cl)C1CCN([SH](=O)=O)CC1

Cc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1

Cc1ccc(C)cc1

O=CNc1ccccc1Cl

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

C1C2CC3CC1CC(C2)C3

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

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

0.69171

9.286152

6.146764

0

0.4995

0.321052

0.69171

9.286152

0.410769

[ -1, -1 ]

[ 5, 16 ]

CC[C@H](C(N)=O)[N@H+](C)CC

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

OC12CC3C[C@H](C1)C[C@@H](C3)C2

CC[NH2+]C

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

c1ccncc1

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

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

0.705665

9.235927

2.148199

0.8148

0.1185

0.274387

0.705665

9.235927

0.404491

[ -1, -1 ]

[ 3, 7 ]

CN(C)S(=O)(=O)c1ccccn1

COC(=O)c1cccnc1

COC=O

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

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

c1cn[nH]c1

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

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

0.771382

8.579735

2.509082

0.711691

2.8336

0.606929

0.771382

8.579735

0.322467

[ -1, -1 ]

[ 4, 13 ]

CC(C)(C)n1nccc1C(F)(F)F

CCOC(=O)c1cnn(C(C)(C)C)c1

CCOC=O

FC(F)F

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

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

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

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

0.779437

8.478684

2.029656

0.84867

2.84204

0.607963

0.779437

8.478684

0.309836

[ 4, 11 ]

[ 5, 11 ]

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

c1ccccc1

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

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

0.807239

8.682933

3.808167

0.340524

1.20008

0.406858

0.807239

8.682933

0.335367

[ -1, -1 ]

[ 5, 10 ]

CCC(=O)Nc1ccc(C#N)cc1

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

CCCC[NH2+]C

N#Cc1ccccc1

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

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

0.732688

6.172689

4.17987

0.234323

0.6346

0.337598

0.732688

6.172689

0.021586

[ 1, 8 ]

[ 4, 8 ]

c1ccc(C[NH+]2CCCC2)cc1

O=C(NCC[C@@H]1CC[NH2+]C1)c1cnc[nH]1

CCNC(=O)c1cnc[nH]1

Cc1ccccc1

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

c1ccc(-n2cccc2)cc1

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

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

0.785897

8.801236

2.62088

0.679749

1.76606

0.476178

0.785897

8.801236

0.350155

[ -1, -1 ]

[ 4, 9 ]

Cc1ccccc1-n1c(C)ccc1C

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

O=C[O-]

Cc1ccc(C)[nH]1

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

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

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

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

0.55565

8.474807

1.981758

0.862355

4.84

0.85267

0.55565

8.474807

0.309351

[ 9, 12 ]

[ 9, 20 ]

c1ccc(-n2ccc(-c3cccnc3)n2)cc1

O=C(Nc1cccc(Cl)c1)c1cnn(-c2ccccc2)c1

O=CNc1cccc(Cl)c1

c1ccncc1

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

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

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

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

0.7575

6.619727

3.081305

0.548198

2.3325

0.545555

0.7575

6.619727

0.077466

[ 6, 18 ]

Cn1cc2c(n1)CCN(C(=O)c1ccncc1)C2

Cn1cc2c(n1)[C@@H](C(=O)Nc1ccccc1F)CNC2

O=CNc1ccccc1F

O=Cc1ccncc1

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

O=C(Nc1ccccc1)N1CCCCC1

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

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

0.828509

6.972551

3.107157

0.540812

3.0498

0.633409

0.828509

6.972551

0.121569

[ -1, -1 ]

[ 2, 7 ]

CSc1ccc(NC(=O)N2CC[C@H](O)C(C)(C)C2)cc1

COC[C@@]1(O)CCNCC1(C)C

COC

CSc1ccc(NC=O)cc1

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

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

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

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

0.711864

9.010939

1.86165

0.896671

4.4768

0.808186

0.711864

9.010939

0.376367

[ 2, 13 ]

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

O=C(NCc1nccs1)c1ncoc1C1CC1

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

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

0.941286

7.400993

2.822191

0.622231

3.236

0.656214

0.941286

7.400993

0.175124

[ -1, -1 ]

[ 3, 11 ]

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

O=C(Cn1cccn1)Nc1ccccc1

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

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

0.514403

7.414203

2.76167

0.639523

3.32974

0.667695

0.514403

7.414203

0.176775

[ -1, -1 ]

[ 10, 17 ]

CCn1nc(C)c([N+](=O)[O-])c1C

CSc1ccccc1NC(=O)[C@@H](C)n1nc(C)cc1C

CSc1ccccc1NC=O

O=[NH+][O-]

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

O=C(CCc1ccccc1)N1CCCC1

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

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

0.913591

9.241211

3.009244

0.568787

1.8571

0.487329

0.913591

9.241211

0.405151

[ -1, -1 ]

[ 6, 10 ]

CCC(=O)N1C[C@@H](C)[C@@](C)(O)C1

COc1cccc(CCC=O)c1

COc1ccccc1

C[C@@H]1CNC[C@]1(C)O

O=C(COc1cccc(Cl)c1)Nc1cccnc1

O=C(COc1ccccc1)Nc1cccnc1

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

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

0.921759

8.260854

1.67025

0.951357

2.7525

0.596996

0.921759

8.260854

0.282607

[ -1, -1 ]

[ 3, 11 ]

O=C(CO)Nc1cccnc1

NC(=O)COc1cccc(Cl)c1

Clc1ccccc1

c1ccncc1

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

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

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

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

0.415764

10.672056

2.291357

0.773898

3.73368

0.717169

0.415764

10.672056

0.584007

[ 8, 14 ]

O=C1CSC(=O)N1Cc1ccc([N+](=O)[O-])cc1

CN1C(=O)S/C(=C/c2ccc(OCC#N)cc2)C1=O

Cc1ccc(OCC#N)cc1

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

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

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

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

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

0.71703

7.697971

2.625797

0.678344

3.4052

0.676938

0.71703

7.697971

0.212246

[ -1, -1 ]

[ 8, 21 ]

Cc1ccc(OCC=O)c(-n2cnnc2)c1

Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1

N#Cc1c(N)sc2c1CCCC2

c1nnc[nH]1

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

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

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

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

0.689835

8.355854

4.72131

0.079626

-1.6864

0.053326

0.689835

8.355854

0.294482

[ -1, -1 ]

[ 4, 9 ]

O=C([O-])[C@]12CNC[C@H]1C[N@H+](CCOc1ccccc1)C2

CN(C)C(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)[O-])C1

CN(C)C=O

CCOc1ccccc1

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

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

0.618004

10.283808

3.815532

0.338419

4.4219

0.801461

0.618004

10.283808

0.535476

[ 8, 15 ]

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

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

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

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

0.828626

8.868917

2.667957

0.666298

2.4309

0.557607

0.828626

8.868917

0.358615

[ -1, -1 ]

[ 3, 8 ]

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

O=C(Nc1ccccc1)Nc1ccon1

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

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

0.878365

7.950727

1.936291

0.875345

3.93382

0.741682

0.878365

7.950727

0.243841

[ -1, -1 ]

[ 3, 7 ]

NC(=O)Nc1ccc(Cl)c(Cl)c1

Cc1cc(NC(N)=O)no1

Cc1ccno1

Clc1ccccc1Cl

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

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

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

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

0.741189

6.703973

2.029031

0.848848

3.49862

0.68838

0.741189

6.703973

0.087997

[ 8, 15 ]

[ 9, 15 ]

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

c1ccccc1

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

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

0.881264

7.429151

3.245614

0.501253

1.1515

0.400908

0.881264

7.429151

0.178644

[ -1, -1 ]

[ 3, 7 ]

CNC(=O)c1ccccc1Br

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

CCC[NH3+]

Brc1ccccc1

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

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

0.758179

9.523103

2.999148

0.571672

3.2173

0.653924

0.758179

9.523103

0.440388

[ 1, 18 ]

[ 1, 19 ]

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

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

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

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

0.79252

6.99235

3.113154

0.539099

2.48932

0.564762

0.79252

6.99235

0.124044

[ 5, 15 ]

[ 5, 12 ]

Cc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)NC(=O)[C@H]21

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

CCc1ccccc1

CC(=O)Nc1ccccc1C

Cc1ccoc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1

O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccco1

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

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

0.898049

9.574498

2.106153

0.826813

2.07792

0.514374

0.898049

9.574498

0.446812

[ 5, 16 ]

[ 7, 14 ]

Nc1ccc(OCC(=O)N2CCOCC2)cc1

COc1ccc(NC(=O)c2occc2C)cc1

Cc1ccoc1C=O

O=CN1CCOCC1

Cc1cc(C)c2[nH]c(C(=O)NCC3(C(=O)[O-])CCCC3)c(C)c2c1

O=C(NCC1CCCC1)c1cc2ccccc2[nH]1

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

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

0.901937

8.317057

2.975158

0.578526

2.13326

0.521152

0.901937

8.317057

0.289632

[ -1, -1 ]

[ 7, 12 ]

O=CNCC1(C(=O)[O-])CCCC1

Cc1cc(C)c2[nH]c(C(=O)NCC3CCCC3)c(C)c2c1

Cc1cc(C)c2[nH]cc(C)c2c1

O=C[O-]

CCOc1cc(Br)c(CC(=O)NC(C)C)cc1OCC

c1ccccc1

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

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

0.825544

7.284364

2.052959

0.842012

3.3136

0.665719

0.825544

7.284364

0.160546

[ -1, -1 ]

[ 2, 7 ]

S=C(NCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1

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

0.830254

7.38538

3.080513

0.548425

1.4618

0.438913

0.830254

7.38538

0.173172

[ 9, 13 ]

CCN1CC[NH2+][C@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O

O=C1NCC[NH2+][C@@H]1Cc1ccc(-c2ccccc2)cc1

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

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

0.909389

9.76126

3.369151

0.465957

1.6988

0.46794

0.909389

9.76126

0.470158

[ 6, 11 ]

COc1cccc(-c2ccc(C)cc2)c1

CCN1CC[NH2+][C@H](Cc2ccccc2)C1=O

CCN1CC[NH2+]CC1=O

COc1ccccc1

CCc1[nH]nc(C(=O)N2C[C@@H](C(C)C)O[C@@H](c3ccccc3)C2)c1C

O=C(c1cc[nH]n1)N1CCO[C@@H](c2ccccc2)C1

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

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

0.925529

8.168728

3.434333

0.447333

3.51882

0.690854

0.925529

8.168728

0.271091

[ 5, 15 ]

[ 7, 15 ]

CC(C)[C@@H]1CNC[C@H](c2ccccc2)O1

CCc1[nH]nc(C(=O)N2CCO[C@H](C(C)C)C2)c1C

CCc1[nH]nc(C=O)c1C

c1ccccc1

COc1ccc(C2=NOC(=O)/C2=C\c2cccc([N+](=O)[O-])c2[O-])cc1OC

O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1

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

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

0.341754

11.430234

2.958217

0.583367

2.0301

0.508517

0.341754

11.430234

0.678779

[ 5, 12 ]

O=C1ON=C/C1=C/c1cccc([N+](=O)[O-])c1[O-]

C=C1C(=O)ON=C1c1ccc(OC)c(OC)c1

COc1ccccc1OC

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

Cc1ccc(/[NH+]=C(\N)Nc2ncccc2[N+](=O)[O-])cc1

C(Nc1ccccn1)=[NH+]c1ccccc1

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

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

0.324973

7.559911

3.276805

0.492341

0.43712

0.313411

0.324973

7.559911

0.194989

[ -1, -1 ]

[ 5, 14 ]

Cc1ccc(C)c([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1

O=C(CNc1ccc2c(c1)OCCO2)NCc1ccccc1

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

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

0.779737

7.583261

2.785736

0.632647

2.71804

0.592775

0.779737

7.583261

0.197908

[ 8, 13 ]

CS(=O)(=O)N(CC(N)=O)c1ccc2c(c1)OCCO2

Cc1ccc(C)c([C@H](C)NC(=O)CNS(C)(=O)=O)c1

CCc1cc(C)ccc1C

c1ccc2c(c1)OCCO2

CCCc1nnsc1C(=O)N1CCc2nc(NC(=O)OCC)sc2C1

O=C(c1cnns1)N1CCc2ncsc2C1

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

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

0.855152

7.201421

2.744056

0.644555

2.714

0.59228

0.855152

7.201421

0.150178

[ 7, 15 ]

[ 9, 15 ]

CCOC(=O)Nc1nc2c(s1)CNCC2

CCCc1nnsc1C(=O)N1CCc2ncsc2C1

CCCc1nnsc1C=O

CCOC(N)=O

CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1SC

O=C(Nc1ccccc1)c1cccnc1

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

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

0.719368

7.752478

2.374038

0.750275

4.9208

0.862566

0.719368

7.752478

0.21906

[ -1, -1 ]

[ 8, 15 ]

CCN(CC)c1ccccc1NC(=O)c1cccnc1SC

CCN(CC)c1ccc(C(F)(F)F)cc1N

FC(F)F

CSc1ncccc1C=O

C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)cc1

O=C1Nc2ccccc2[C@]12C[C@H](c1ccc(OCc3ccccc3)cc1)CN2

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

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

0.456025

7.557951

4.204627

0.22725

3.9729

0.746469

0.456025

7.557951

0.194744

[ 17, 21 ]

[ 13, 17 ]

C[C@@H]1N[C@@]2(C[C@@H]1c1ccc(OCc3cccc(F)c3)cc1)C(=O)Nc1ccccc12

C[C@H]1C[C@@H]([N+](=O)[O-])[C@]2(N1)C(=O)Nc1ccccc12

O=[NH+][O-]

Fc1cccc(COc2ccccc2)c1

CCC[C@H](n1nnc2ccccc21)[NH+]1CCOCC1

c1ccc2c(c1)nnn2C[NH+]1CCOCC1

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

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

0.87846

7.993569

4.14174

0.245217

0.6451

0.338885

0.87846

7.993569

0.249196

[ -1, -1 ]

[ 2, 12 ]

c1ccc2c(c1)nnn2C[NH+]1CCOCC1

CCCCn1nnc2ccccc21

CCC

C1COCC[NH2+]1

Cc1cc([C@@H]2CCCN(C(=O)N[C@H](C)c3ncc(C)s3)C2)[nH]n1

O=C(NCc1nccs1)N1CCC[C@@H](c2ccn[nH]2)C1

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

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

0.906039

6.81109

3.625822

0.392622

3.13324

0.643628

0.906039

6.81109

0.101386

[ 3, 11 ]

Cc1cnc([C@@H](C)NC(=O)N2CCCCC2)s1

Cc1cc([C@@H]2CCCN(C(N)=O)C2)[nH]n1

Cc1cc[nH]n1

CCc1ncc(C)s1

COc1cccc(/C=N/c2cccc(NC(=O)c3ccco3)c2)c1O

O=C(Nc1cccc(/N=C/c2ccccc2)c1)c1ccco1

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

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

0.689892

13.17137

2.280347

0.777044

3.9967

0.749384

0.689892

13.17137

0.896421

[ 6, 14 ]

[ 6, 13 ]

C=Nc1cccc(NC(=O)c2ccco2)c1

COc1cccc(/C=N/c2ccccc2)c1O

COc1ccccc1O

NC(=O)c1ccco1

Cc1nn(C)c(C)c1CN(CCO)C(=O)[C@@H](c1ccc2c(c1)OCO2)[NH+](C)C

O=C(Cc1ccc2c(c1)OCO2)NCc1cn[nH]c1

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

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

0.695329

7.341658

3.747951

0.357728

-0.02766

0.256486

0.695329

7.341658

0.167707

[ 8, 15 ]

C[NH+](C)[C@@H](C(=O)NCCO)c1ccc2c(c1)OCO2

Cc1nn(C)c(C)c1CN(CCO)C(=O)C[NH+](C)C

Cc1nn(C)c(C)c1C

c1ccc2c(c1)OCO2

Cc1ccc2[nH]c(C(=O)[O-])c(NC(=O)c3ccccc3)c2c1

O=C(Nc1c[nH]c2ccccc12)c1ccccc1

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

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

0.775084

8.920996

2.294927

0.772878

2.09212

0.516113

0.775084

8.920996

0.365124

[ -1, -1 ]

[ 6, 10 ]

Cc1ccc2[nH]cc(NC(=O)c3ccccc3)c2c1

Cc1ccc2[nH]c(C(=O)[O-])cc2c1

O=C[O-]

NC(=O)c1ccccc1

Cc1ccc(CS(=O)(=O)Nc2ccc(Cl)cc2)cc1

O=S(=O)(Cc1ccccc1)Nc1ccccc1

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

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

0.936714

11.008068

1.670995

0.951144

3.59032

0.699611

0.936714

11.008068

0.626009

[ -1, -1 ]

[ 4, 9 ]

CS(=O)(=O)Nc1ccc(Cl)cc1

Cc1ccc(CS(N)(=O)=O)cc1

Cc1ccccc1

Clc1ccccc1

CCOc1cnc(-c2ccc(Cl)cc2)o1

c1ccc(-c2ncco2)cc1

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

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

0.800179

9.26477

2.237483

0.789291

3.3937

0.675529

0.800179

9.26477

0.408096

[ -1, -1 ]

[ 2, 6 ]

Clc1ccc(-c2ncco2)cc1

CCOc1cnco1

CCO

Clc1ccccc1