smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C1=O	ZINC000245329446	132376527	/nfs/dbraw/zinc/37/65/27/132376527.db2.gz	ZBYMYDKOQQZGAL-DYVFJYSZSA-N	0	1	373.369	0.170	50	5		FCBAMN
CN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@@H]32)C1=O	ZINC000245329446	132376528	/nfs/dbraw/zinc/37/65/28/132376528.db2.gz	ZBYMYDKOQQZGAL-DYVFJYSZSA-N	0	1	373.369	0.170	50	5		FCBAMN
CN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C1=O	ZINC000016956882	487596111	/nfs/dbraw/zinc/59/61/11/487596111.db2.gz	ZBYMYDKOQQZGAL-GUYCJALGSA-N	0	1	373.369	0.806	50	5		FCBAMN
CN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@H]32)C1=O	ZINC000016956882	487596117	/nfs/dbraw/zinc/59/61/17/487596117.db2.gz	ZBYMYDKOQQZGAL-GUYCJALGSA-N	0	1	373.369	0.806	50	5		FCBAMN
O=C(Cn1cc([N+](=O)[O-])cn1)NCCN1CCN(Cc2ccccc2)CC1	ZINC000032760353	487782946	/nfs/dbraw/zinc/78/29/46/487782946.db2.gz	LQBDTTXBZASMIN-UHFFFAOYSA-N	0	1	372.429	0.725	50	5		FCBAMN
C[C@@H](CNS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1)N1CCN(C)CC1	ZINC000095428057	488483976	/nfs/dbraw/zinc/48/39/76/488483976.db2.gz	DWCDXEQMHVFFBC-AWEZNQCLSA-N	0	1	370.475	0.693	50	5		FCBAMN
O=[N+]([O-])c1c(N2CCN(C[C@@H](O)[C@@H]3CCCO3)CC2)nc2sccn21	ZINC000079076689	488427084	/nfs/dbraw/zinc/42/70/84/488427084.db2.gz	PAHOSDWXBDWBAH-NEPJUHHUSA-N	0	1	367.431	0.966	50	5		FCBAMN
C[C@H](CNS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1)N1CCN(C)CC1	ZINC000095428058	488483979	/nfs/dbraw/zinc/48/39/79/488483979.db2.gz	DWCDXEQMHVFFBC-CQSZACIVSA-N	0	1	370.475	0.693	50	5		FCBAMN
CN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C1=O	ZINC000245329445	132376607	/nfs/dbraw/zinc/37/66/07/132376607.db2.gz	ZBYMYDKOQQZGAL-CXAGYDPISA-N	0	1	373.369	0.170	50	5		FCBAMN
CN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@@H]32)C1=O	ZINC000245329445	132376608	/nfs/dbraw/zinc/37/66/08/132376608.db2.gz	ZBYMYDKOQQZGAL-CXAGYDPISA-N	0	1	373.369	0.170	50	5		FCBAMN
O=c1c2cc3c(ccn(-c4nnc[nH]4)c3=O)nc2ccn1C[C@H]1CCCO1	ZINC000032093915	208023757	/nfs/dbraw/zinc/02/37/57/208023757.db2.gz	NIOJODSUXHPMOO-LLVKDONJSA-N	0	1	364.365	0.998	50	5		FCBAMN
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC[C@H](c2nc(=O)[nH][nH]2)C1	ZINC000253427328	488520529	/nfs/dbraw/zinc/52/05/29/488520529.db2.gz	FGGVQUZADQDLQY-JTQLQIEISA-N	0	1	367.387	0.883	50	5		FCBAMN
COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(CCO)CC1	ZINC000001175968	487469910	/nfs/dbraw/zinc/46/99/10/487469910.db2.gz	GADOVFQRPJMFDG-UHFFFAOYSA-N	0	1	352.391	0.542	50	5		FCBAMN
O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCN(c3nc4ccccc4[nH]3)CC2)c1	ZINC000095454662	209052519	/nfs/dbraw/zinc/05/25/19/209052519.db2.gz	WYFQSWWQMZSIDA-AWEZNQCLSA-N	0	1	371.401	0.851	50	5		FCBAMN
CN(C)CCNS(=O)(=O)c1ccc(N2CCSCC2)c([N+](=O)[O-])c1	ZINC000052360983	136124242	/nfs/dbraw/zinc/12/42/42/136124242.db2.gz	WALJKGJVOYVZTR-UHFFFAOYSA-N	0	1	374.488	0.988	50	5		FCBAMN
COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)NCCN1CCN(C)CC1	ZINC000004718292	207042047	/nfs/dbraw/zinc/04/20/47/207042047.db2.gz	GTQXUSIVGXZMNG-UHFFFAOYSA-N	0	1	365.434	0.647	50	5		FCBAMN
Cc1cc(=O)n(-c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])[nH]1	ZINC000100543010	209214914	/nfs/dbraw/zinc/21/49/14/209214914.db2.gz	YSEWOKHCDBYIIK-UHFFFAOYSA-N	0	1	368.371	0.728	50	5		FCBAMN
O=C(CN1CCCC1)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000020508245	526733637	/nfs/dbraw/zinc/73/36/37/526733637.db2.gz	OCCXOIXGSWOFJS-UHFFFAOYSA-N	0	1	356.404	0.085	50	5		FCBAMN
O=c1c2cc3c(ccn(-c4nnc[nH]4)c3=O)nc2ccn1C[C@@H]1CCCO1	ZINC000032093913	208023995	/nfs/dbraw/zinc/02/39/95/208023995.db2.gz	NIOJODSUXHPMOO-NSHDSACASA-N	0	1	364.365	0.998	50	5		FCBAMN
CN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C1=O	ZINC000036110378	487799750	/nfs/dbraw/zinc/79/97/50/487799750.db2.gz	ZBYMYDKOQQZGAL-SUMWQHHRSA-N	0	1	373.369	0.806	50	5		FCBAMN
CN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@H]32)C1=O	ZINC000036110378	487799752	/nfs/dbraw/zinc/79/97/52/487799752.db2.gz	ZBYMYDKOQQZGAL-SUMWQHHRSA-N	0	1	373.369	0.806	50	5		FCBAMN
Cc1n[nH]c(-n2ccc3nc4ccn(-n5cnnc5)c(=O)c4cc3c2=O)n1	ZINC000040372891	487813748	/nfs/dbraw/zinc/81/37/48/487813748.db2.gz	JJZJZTRRPSDYQN-UHFFFAOYSA-N	0	1	361.325	0.030	50	5		FCBAMN
O=[N+]([O-])c1cnn(C[C@H](O)CN2CCN(c3nc4ccccc4[nH]3)CC2)c1	ZINC000095454663	488483936	/nfs/dbraw/zinc/48/39/36/488483936.db2.gz	WYFQSWWQMZSIDA-CQSZACIVSA-N	0	1	371.401	0.851	50	5		FCBAMN
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC[C@@H](c2nc(=O)[nH][nH]2)C1	ZINC000253427331	488520721	/nfs/dbraw/zinc/52/07/21/488520721.db2.gz	FGGVQUZADQDLQY-SNVBAGLBSA-N	0	1	367.387	0.883	50	5		FCBAMN
COCCn1ccc2nc3ccn(-c4nc(C)n[nH]4)c(=O)c3cc2c1=O	ZINC000040285420	487813695	/nfs/dbraw/zinc/81/36/95/487813695.db2.gz	PGGGYNDBGKSFIN-UHFFFAOYSA-N	0	1	352.354	0.774	50	5		FCBAMN
CN(C)CCNS(=O)(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1	ZINC000013074142	487561814	/nfs/dbraw/zinc/56/18/14/487561814.db2.gz	LNEJXSIHULKALJ-UHFFFAOYSA-N	0	1	371.463	0.187	50	5		FCBAMN
O=[N+]([O-])c1c(N2CCN(C[C@H](O)[C@H]3CCCO3)CC2)nc2sccn21	ZINC000079076694	488427555	/nfs/dbraw/zinc/42/75/55/488427555.db2.gz	PAHOSDWXBDWBAH-NWDGAFQWSA-N	0	1	367.431	0.966	50	5		FCBAMN
O=[N+]([O-])c1c(N2CCN(C[C@H](O)[C@@H]3CCCO3)CC2)nc2sccn21	ZINC000079076687	488426954	/nfs/dbraw/zinc/42/69/54/488426954.db2.gz	PAHOSDWXBDWBAH-RYUDHWBXSA-N	0	1	367.431	0.966	50	5		FCBAMN
O=[N+]([O-])c1c(N2CCN(C[C@@H](O)[C@H]3CCCO3)CC2)nc2sccn21	ZINC000079076701	488427124	/nfs/dbraw/zinc/42/71/24/488427124.db2.gz	PAHOSDWXBDWBAH-VXGBXAGGSA-N	0	1	367.431	0.966	50	5		FCBAMN
Cc1ccc(S(=O)(=O)NCCNC(=O)CN2CCCC2)cc1[N+](=O)[O-]	ZINC000005342768	487488021	/nfs/dbraw/zinc/48/80/21/487488021.db2.gz	NQHDXIKBVPFKRW-UHFFFAOYSA-N	0	1	370.431	0.394	50	5		FCBAMN
COCCCn1ccc2nc3ccn(-c4nnc[nH]4)c(=O)c3cc2c1=O	ZINC000036125556	487799912	/nfs/dbraw/zinc/79/99/12/487799912.db2.gz	AETUKIKUSZAHTG-UHFFFAOYSA-N	0	1	352.354	0.855	50	5		FCBAMN
O=C(CN1CCCCC1)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000020508248	526736479	/nfs/dbraw/zinc/73/64/79/526736479.db2.gz	NISIVTPARHUMCT-UHFFFAOYSA-N	0	1	370.431	0.475	50	5		FCBAMN