smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	ZINC000009431544	553261161	/nfs/dbraw/zinc/26/11/61/553261161.db2.gz	UKUJRDHWNBDZFT-QRPAFPMESA-N	-1	0	511.567	1.043	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	ZINC000009431546	553261204	/nfs/dbraw/zinc/26/12/04/553261204.db2.gz	UKUJRDHWNBDZFT-NVNFVWPKSA-N	-1	0	511.567	1.043	50	5		KDBARM
COc1ccc([O-])c(C(=O)c2cnn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2N)c1	ZINC000012529296	553385431	/nfs/dbraw/zinc/38/54/31/553385431.db2.gz	VNMMKAQSUHHULC-UHFFFAOYSA-N	-1	0	503.493	1.329	50	5		KDBARM
O=C(NCc1n[n-]c(=S)n1-c1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000013544016	553469717	/nfs/dbraw/zinc/46/97/17/553469717.db2.gz	IEBVBDQMMMEOFJ-UHFFFAOYSA-N	-1	0	504.550	1.789	50	5		KDBARM
O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc([N-]S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c([N+](=O)[O-])c2)c1	ZINC000022589209	1066205013	/nfs/dbraw/zinc/20/50/13/1066205013.db2.gz	RBFKBWFSHWTQHP-CQSZACIVSA-N	-1	0	505.508	1.265	50	5		KDBARM
O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc([N-]S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c([N+](=O)[O-])c2)c1	ZINC000022589215	1066204952	/nfs/dbraw/zinc/20/49/52/1066204952.db2.gz	RBFKBWFSHWTQHP-AWEZNQCLSA-N	-1	0	505.508	1.265	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	ZINC000022835486	553756819	/nfs/dbraw/zinc/75/68/19/553756819.db2.gz	UKUJRDHWNBDZFT-AKNJWJSBSA-N	-1	0	511.567	1.043	50	5		KDBARM
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1	ZINC000024750948	553791606	/nfs/dbraw/zinc/79/16/06/553791606.db2.gz	UUZWRGATSHZSNP-UHFFFAOYSA-N	-1	0	501.539	1.824	50	5		KDBARM
C[C@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000029464478	553844880	/nfs/dbraw/zinc/84/48/80/553844880.db2.gz	LKDMKWNDBAVNQZ-WJNSRDFLSA-N	-1	0	624.651	1.126	50	5	in-vitro	KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)CCCn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	ZINC000033356812	553944429	/nfs/dbraw/zinc/94/44/29/553944429.db2.gz	JDMQPFWSLVWFGR-BBRMVZONSA-N	-1	0	525.594	1.262	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)CCCn4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	ZINC000033356814	553944838	/nfs/dbraw/zinc/94/48/38/553944838.db2.gz	JDMQPFWSLVWFGR-XJKSGUPXSA-N	-1	0	525.594	1.262	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CCCn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	ZINC000033356816	553944825	/nfs/dbraw/zinc/94/48/25/553944825.db2.gz	JDMQPFWSLVWFGR-CJNGLKHVSA-N	-1	0	525.594	1.262	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CCCn4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	ZINC000033356818	553944815	/nfs/dbraw/zinc/94/48/15/553944815.db2.gz	JDMQPFWSLVWFGR-CZUORRHYSA-N	-1	0	525.594	1.262	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)Cn4nc([N+](=O)[O-])cc4C)[C@@H]3SC2)s1	ZINC000033356822	553944797	/nfs/dbraw/zinc/94/47/97/553944797.db2.gz	NVELSXNLMYTSRG-TVSBWXCESA-N	-1	0	539.621	1.427	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)Cn4nc([N+](=O)[O-])cc4C)[C@@H]3SC2)s1	ZINC000033356824	553944806	/nfs/dbraw/zinc/94/48/06/553944806.db2.gz	NVELSXNLMYTSRG-CDFOONMJSA-N	-1	0	539.621	1.427	50	5		KDBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)o3)[C@@H]2SC1	ZINC000033356835	553944831	/nfs/dbraw/zinc/94/48/31/553944831.db2.gz	XRQXKQHEFWGWOX-AVRDEDQJSA-N	-1	0	531.499	1.991	50	5		KDBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)o3)[C@H]2SC1	ZINC000033356837	553944796	/nfs/dbraw/zinc/94/47/96/553944796.db2.gz	XRQXKQHEFWGWOX-PGRDOPGGSA-N	-1	0	531.499	1.991	50	5		KDBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)o3)[C@@H]2SC1	ZINC000033356838	553944793	/nfs/dbraw/zinc/94/47/93/553944793.db2.gz	XRQXKQHEFWGWOX-GCJKJVERSA-N	-1	0	531.499	1.991	50	5		KDBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)o3)[C@H]2SC1	ZINC000033356840	553944822	/nfs/dbraw/zinc/94/48/22/553944822.db2.gz	XRQXKQHEFWGWOX-XMSQKQJNSA-N	-1	0	531.499	1.991	50	5		KDBARM
O=C([C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(c2ncccn2)CC1	ZINC000036498630	554224897	/nfs/dbraw/zinc/22/48/97/554224897.db2.gz	DHFODWQOZKUNPM-FQEVSTJZSA-N	-1	0	502.487	1.647	50	5		KDBARM
O=C([C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(c2ncccn2)CC1	ZINC000036498632	554225066	/nfs/dbraw/zinc/22/50/66/554225066.db2.gz	DHFODWQOZKUNPM-HXUWFJFHSA-N	-1	0	502.487	1.647	50	5		KDBARM
COc1cc([N+](=O)[O-])ccc1-[n+]1nc(-c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])nn1-c1ccc([N+](=O)[O-])cc1	ZINC000077320110	553665381	/nfs/dbraw/zinc/66/53/81/553665381.db2.gz	HXTJSSXEGZMAEH-UHFFFAOYSA-O	-1	0	579.505	1.529	50	5	in-vitro	KDBARM
O=C([O-])CCOCCOCCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000079016548	553665724	/nfs/dbraw/zinc/66/57/24/553665724.db2.gz	FMDPKJAIISHYKV-UHFFFAOYSA-N	-1	0	519.504	1.489	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)[C@H]3SC2)s1	ZINC000097945387	553771912	/nfs/dbraw/zinc/77/19/12/553771912.db2.gz	VORYQWIADWNBDY-BLLLJJGKSA-N	-1	0	525.594	1.099	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)[C@H]3SC2)s1	ZINC000097945388	553771932	/nfs/dbraw/zinc/77/19/32/553771932.db2.gz	VORYQWIADWNBDY-MLGOLLRUSA-N	-1	0	525.594	1.099	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)[C@@H]3SC2)s1	ZINC000097945389	553771882	/nfs/dbraw/zinc/77/18/82/553771882.db2.gz	VORYQWIADWNBDY-LRDDRELGSA-N	-1	0	525.594	1.099	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)[C@@H]3SC2)s1	ZINC000097945390	553771877	/nfs/dbraw/zinc/77/18/77/553771877.db2.gz	VORYQWIADWNBDY-WBMJQRKESA-N	-1	0	525.594	1.099	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)Cn4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	ZINC000097945393	553771916	/nfs/dbraw/zinc/77/19/16/553771916.db2.gz	KMNKNWDZJLEEIQ-YYDSMBMDSA-N	-1	0	525.594	1.118	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)Cn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	ZINC000097945394	553771885	/nfs/dbraw/zinc/77/18/85/553771885.db2.gz	KMNKNWDZJLEEIQ-WLTZMBQTSA-N	-1	0	525.594	1.118	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)CCn4ncc([N+](=O)[O-])c4C)[C@H]3SC2)s1	ZINC000097945395	553771909	/nfs/dbraw/zinc/77/19/09/553771909.db2.gz	IPGPRUWPDGIQSK-XJKSGUPXSA-N	-1	0	525.594	1.181	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CCn4ncc([N+](=O)[O-])c4C)[C@H]3SC2)s1	ZINC000097945396	553771907	/nfs/dbraw/zinc/77/19/07/553771907.db2.gz	IPGPRUWPDGIQSK-CZUORRHYSA-N	-1	0	525.594	1.181	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)CCn4ncc([N+](=O)[O-])c4C)[C@@H]3SC2)s1	ZINC000097945397	553771898	/nfs/dbraw/zinc/77/18/98/553771898.db2.gz	IPGPRUWPDGIQSK-BBRMVZONSA-N	-1	0	525.594	1.181	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CCn4ncc([N+](=O)[O-])c4C)[C@@H]3SC2)s1	ZINC000097945398	553771871	/nfs/dbraw/zinc/77/18/71/553771871.db2.gz	IPGPRUWPDGIQSK-CJNGLKHVSA-N	-1	0	525.594	1.181	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	ZINC000097945399	553771904	/nfs/dbraw/zinc/77/19/04/553771904.db2.gz	RGBINAFNKOQPPJ-YYDSMBMDSA-N	-1	0	525.594	1.352	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	ZINC000097945400	553771893	/nfs/dbraw/zinc/77/18/93/553771893.db2.gz	RGBINAFNKOQPPJ-JIYNIHLBSA-N	-1	0	525.594	1.352	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)CCn4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	ZINC000097945403	553771880	/nfs/dbraw/zinc/77/18/80/553771880.db2.gz	LIRXXRKOWBVBIO-XJKSGUPXSA-N	-1	0	525.594	1.181	50	5		KDBARM
Cc1cc([N+](=O)[O-])nn1CCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12	ZINC000097945404	553771927	/nfs/dbraw/zinc/77/19/27/553771927.db2.gz	LIRXXRKOWBVBIO-CZUORRHYSA-N	-1	0	525.594	1.181	50	5		KDBARM
Cc1cc([N+](=O)[O-])nn1CCC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@@H]12	ZINC000097945405	553771876	/nfs/dbraw/zinc/77/18/76/553771876.db2.gz	LIRXXRKOWBVBIO-BBRMVZONSA-N	-1	0	525.594	1.181	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CCn4nc([N+](=O)[O-])cc4C)[C@@H]3SC2)s1	ZINC000097945406	553771890	/nfs/dbraw/zinc/77/18/90/553771890.db2.gz	LIRXXRKOWBVBIO-CJNGLKHVSA-N	-1	0	525.594	1.181	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4cc([N+](=O)[O-])c(C)n4)[C@H]3SC2)s1	ZINC000097945407	553771924	/nfs/dbraw/zinc/77/19/24/553771924.db2.gz	OWQNYZUPOBFFRE-YYDSMBMDSA-N	-1	0	525.594	1.352	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])c(C)n4)[C@H]3SC2)s1	ZINC000097945408	553771920	/nfs/dbraw/zinc/77/19/20/553771920.db2.gz	OWQNYZUPOBFFRE-JIYNIHLBSA-N	-1	0	525.594	1.352	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)Cn4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	ZINC000097945948	553775689	/nfs/dbraw/zinc/77/56/89/553775689.db2.gz	NVELSXNLMYTSRG-PIKFKHJASA-N	-1	0	539.621	1.427	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)Cn4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	ZINC000097945949	553775667	/nfs/dbraw/zinc/77/56/67/553775667.db2.gz	NVELSXNLMYTSRG-GVLSTKRJSA-N	-1	0	539.621	1.427	50	5		KDBARM
COc1nn([C@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)cc1[N+](=O)[O-]	ZINC000097946072	553776467	/nfs/dbraw/zinc/77/64/67/553776467.db2.gz	MVYZRPJQMGMLRD-VRSPKCAYSA-N	-1	0	541.593	1.052	50	5		KDBARM
COc1nn([C@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)cc1[N+](=O)[O-]	ZINC000097946074	553776463	/nfs/dbraw/zinc/77/64/63/553776463.db2.gz	MVYZRPJQMGMLRD-ISOUQZKMSA-N	-1	0	541.593	1.052	50	5		KDBARM
COc1nn([C@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)cc1[N+](=O)[O-]	ZINC000097946075	553776487	/nfs/dbraw/zinc/77/64/87/553776487.db2.gz	MVYZRPJQMGMLRD-CFEGQOMGSA-N	-1	0	541.593	1.052	50	5		KDBARM
COc1nn([C@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)cc1[N+](=O)[O-]	ZINC000097946078	553776491	/nfs/dbraw/zinc/77/64/91/553776491.db2.gz	MVYZRPJQMGMLRD-GJCVFUNYSA-N	-1	0	541.593	1.052	50	5		KDBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOC[C@@H]43)C2=O)cc1	ZINC000098007013	554062349	/nfs/dbraw/zinc/06/23/49/554062349.db2.gz	ZJSWTKQQOXBXFG-ATIYNZHBSA-N	-1	0	537.529	1.471	50	5		KDBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOC[C@@H]43)C2=O)cc1	ZINC000098007014	554062468	/nfs/dbraw/zinc/06/24/68/554062468.db2.gz	ZJSWTKQQOXBXFG-GJZUVCINSA-N	-1	0	537.529	1.471	50	5		KDBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)[C@H]2SC1	ZINC000101571631	554797853	/nfs/dbraw/zinc/79/78/53/554797853.db2.gz	JDPMBLLMHLTVDR-PGRDOPGGSA-N	-1	0	531.499	1.991	50	5		KDBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)[C@H]2SC1	ZINC000101571636	554797805	/nfs/dbraw/zinc/79/78/05/554797805.db2.gz	JDPMBLLMHLTVDR-XMSQKQJNSA-N	-1	0	531.499	1.991	50	5		KDBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)[C@@H]2SC1	ZINC000101571641	554797790	/nfs/dbraw/zinc/79/77/90/554797790.db2.gz	JDPMBLLMHLTVDR-AVRDEDQJSA-N	-1	0	531.499	1.991	50	5		KDBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)[C@@H]2SC1	ZINC000101571644	554797780	/nfs/dbraw/zinc/79/77/80/554797780.db2.gz	JDPMBLLMHLTVDR-GCJKJVERSA-N	-1	0	531.499	1.991	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@H]3SC2)s1	ZINC000102549645	554961036	/nfs/dbraw/zinc/96/10/36/554961036.db2.gz	IFGIHANSBCIOLI-MLGOLLRUSA-N	-1	0	538.545	1.807	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@@H]3SC2)s1	ZINC000102549649	554961144	/nfs/dbraw/zinc/96/11/44/554961144.db2.gz	IFGIHANSBCIOLI-WBMJQRKESA-N	-1	0	538.545	1.807	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@H]3SC2)s1	ZINC000102549653	554961030	/nfs/dbraw/zinc/96/10/30/554961030.db2.gz	IFGIHANSBCIOLI-BLLLJJGKSA-N	-1	0	538.545	1.807	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@@H]3SC2)s1	ZINC000102549658	554961121	/nfs/dbraw/zinc/96/11/21/554961121.db2.gz	IFGIHANSBCIOLI-LRDDRELGSA-N	-1	0	538.545	1.807	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	ZINC000102656639	554999231	/nfs/dbraw/zinc/99/92/31/554999231.db2.gz	UKUJRDHWNBDZFT-JFXJWUOYSA-N	-1	0	511.567	1.043	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)Cn4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	ZINC000102658212	554999578	/nfs/dbraw/zinc/99/95/78/554999578.db2.gz	KMNKNWDZJLEEIQ-JIYNIHLBSA-N	-1	0	525.594	1.118	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4nc([N+](=O)[O-])cc4C)[C@@H]3SC2)s1	ZINC000102658220	554999632	/nfs/dbraw/zinc/99/96/32/554999632.db2.gz	RGBINAFNKOQPPJ-WLTZMBQTSA-N	-1	0	525.594	1.352	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)n4cc([N+](=O)[O-])c(C)n4)[C@@H]3SC2)s1	ZINC000102658230	554999634	/nfs/dbraw/zinc/99/96/34/554999634.db2.gz	OWQNYZUPOBFFRE-WLTZMBQTSA-N	-1	0	525.594	1.352	50	5		KDBARM
O=C(CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000102794654	555071210	/nfs/dbraw/zinc/07/12/10/555071210.db2.gz	SMSFOMVNNYDIIY-UHFFFAOYSA-N	-1	0	566.643	1.797	50	5		KDBARM
O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O)N1CCN(C(=O)c2ccco2)CC1	ZINC000102931616	555159167	/nfs/dbraw/zinc/15/91/67/555159167.db2.gz	BEYMHUBDEKUPKZ-UHFFFAOYSA-N	-1	0	558.525	1.836	50	5		KDBARM
Cn1cnnc1Sc1ccc(C(=O)OCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000103086453	555265190	/nfs/dbraw/zinc/26/51/90/555265190.db2.gz	OXLJHMRDLMOKQA-QFIPXVFZSA-N	-1	0	525.503	1.530	50	5		KDBARM
Cn1cnnc1Sc1ccc(C(=O)OCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000103086458	555265167	/nfs/dbraw/zinc/26/51/67/555265167.db2.gz	OXLJHMRDLMOKQA-JOCHJYFZSA-N	-1	0	525.503	1.530	50	5		KDBARM
COc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1-n1nc(C(=O)Nc2ccccc2)n[n+]1-c1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000169621179	562864968	/nfs/dbraw/zinc/86/49/68/562864968.db2.gz	CFBVWCHTNQHZLT-UHFFFAOYSA-O	-1	0	652.556	1.123	50	5	in-vitro	KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])c(C)n4)[C@@H]3SC2)s1	ZINC000169682052	571557929	/nfs/dbraw/zinc/55/79/29/571557929.db2.gz	OWQNYZUPOBFFRE-CVKUXFQVSA-N	-1	0	525.594	1.352	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc([N+](=O)[O-])cc4C)[C@@H]3SC2)s1	ZINC000226547792	572138644	/nfs/dbraw/zinc/13/86/44/572138644.db2.gz	RGBINAFNKOQPPJ-CVKUXFQVSA-N	-1	0	525.594	1.352	50	5		KDBARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](C)Cn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	ZINC000226594294	572139149	/nfs/dbraw/zinc/13/91/49/572139149.db2.gz	KMNKNWDZJLEEIQ-CVKUXFQVSA-N	-1	0	525.594	1.118	50	5		KDBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOC[C@H]43)C2=O)cc1	ZINC000230029809	572180251	/nfs/dbraw/zinc/18/02/51/572180251.db2.gz	ZJSWTKQQOXBXFG-NVQXNPDNSA-N	-1	0	537.529	1.471	50	5		KDBARM
COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOC[C@H]43)C2=O)cc1	ZINC000230029814	572179957	/nfs/dbraw/zinc/17/99/57/572179957.db2.gz	ZJSWTKQQOXBXFG-BKMJKUGQSA-N	-1	0	537.529	1.471	50	5		KDBARM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1ccccc1	ZINC000245238364	572211870	/nfs/dbraw/zinc/21/18/70/572211870.db2.gz	LXNHTJMMTLMMAG-SQJMNOBHSA-N	-1	0	507.503	1.462	50	5		KDBARM