smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1cnc(N2CC[N@H+]3C[C@@H](Oc4cccc(F)c4)C[C@@H]3C2)nc1C1C[NH2+]C1	ZINC001164905877	721568394	/nfs/dbraw/zinc/56/83/94/721568394.db2.gz	HPDXKOWEKMJKFF-WBVHZDCISA-N	2	1	414.441	1.553	20	5		HDBDMP
O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC[C@@H]2C[N@@H+](Cc3ccccc3)C[C@@H]21	ZINC001164627801	719062785	/nfs/dbraw/zinc/06/27/85/719062785.db2.gz	QUTJYIWQMYRZPH-MOPGFXCFSA-N	2	1	423.521	1.895	20	5		HDBDMP
O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]21	ZINC001164627803	719063629	/nfs/dbraw/zinc/06/36/29/719063629.db2.gz	QUTJYIWQMYRZPH-RBUKOAKNSA-N	2	1	423.521	1.895	20	5		HDBDMP
O=[N+]([O-])c1cnc(N2CC[N@H+]3C[C@@H](Oc4cccc(F)c4)C[C@H]3C2)nc1C1C[NH2+]C1	ZINC001164905467	721568744	/nfs/dbraw/zinc/56/87/44/721568744.db2.gz	HPDXKOWEKMJKFF-RDJZCZTQSA-N	2	1	414.441	1.553	20	5		HDBDMP
O=[N+]([O-])c1c(N2CC[C@H]3[C@H]2CC[N@H+]3Cc2cccnc2)ncnc1N1CC[NH2+]CC1	ZINC001164730332	720349031	/nfs/dbraw/zinc/34/90/31/720349031.db2.gz	ZCDKVRLKRNHNFD-DLBZAZTESA-N	2	1	410.482	1.043	20	5		HDBDMP
O=[N+]([O-])c1c(N2CC[C@@H]3[C@H]2CC[N@H+]3Cc2cccnc2)ncnc1N1CC[NH2+]CC1	ZINC001164730335	720349288	/nfs/dbraw/zinc/34/92/88/720349288.db2.gz	ZCDKVRLKRNHNFD-IAGOWNOFSA-N	2	1	410.482	1.043	20	5		HDBDMP
C[NH+](C)/C=C\c1cc(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C2)ncc1[N+](=O)[O-]	ZINC001164738565	720755422	/nfs/dbraw/zinc/75/54/22/720755422.db2.gz	GBFBKBIGVPDGSK-NMBNSIPYSA-N	2	1	411.466	1.654	20	5		HDBDMP
C[NH+](C)/C=C\c1cc(N2CC[N@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C2)ncc1[N+](=O)[O-]	ZINC001164738565	720755430	/nfs/dbraw/zinc/75/54/30/720755430.db2.gz	GBFBKBIGVPDGSK-NMBNSIPYSA-N	2	1	411.466	1.654	20	5		HDBDMP
COCC[N@@H+]1CCO[C@@H]2CN(c3cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn3)CC[C@@H]2C1	ZINC001164856599	720873681	/nfs/dbraw/zinc/87/36/81/720873681.db2.gz	IKSVZSKFVLGVDF-DTAYJBSDSA-N	2	1	405.499	1.696	20	5		HDBDMP
COCC[N@H+]1CCO[C@@H]2CN(c3cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn3)CC[C@@H]2C1	ZINC001164856599	720873685	/nfs/dbraw/zinc/87/36/85/720873685.db2.gz	IKSVZSKFVLGVDF-DTAYJBSDSA-N	2	1	405.499	1.696	20	5		HDBDMP
O=[N+]([O-])c1ccc(N2CCC([NH2+][C@@H]3CCN(CC[NH+]4CCOCC4)C3)CC2)cc1	ZINC000766023513	1073669160	/nfs/dbraw/zinc/66/91/60/1073669160.db2.gz	NQBXZUXDVJTPQI-LJQANCHMSA-N	2	1	403.527	1.560	20	5		HDBDMP
CC[N@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1	ZINC000303130722	1073667930	/nfs/dbraw/zinc/66/79/30/1073667930.db2.gz	PFEKEMTVNXAXMH-QGZVFWFLSA-N	2	1	415.498	1.664	20	5		HDBDMP
Cc1cc([N+](=O)[O-])ccc1CNCCS(=O)(=O)N1CCN(c2ccccn2)CC1	ZINC000543630254	1075165039	/nfs/dbraw/zinc/16/50/39/1075165039.db2.gz	JRCGRTQMYTVSFA-UHFFFAOYSA-N	2	1	419.507	1.540	20	5		HDBDMP
O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]21	ZINC001164627802	719063129	/nfs/dbraw/zinc/06/31/29/719063129.db2.gz	QUTJYIWQMYRZPH-OALUTQOASA-N	2	1	423.521	1.895	20	5		HDBDMP
CC(C)[N@@H+](C)Cc1cnc2n1CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)[C@@H]2C	ZINC001164864530	721023968	/nfs/dbraw/zinc/02/39/68/721023968.db2.gz	XWBQPJWLMIUGKJ-CYBMUJFWSA-N	2	1	400.487	1.690	20	5		HDBDMP
CCOC(=O)c1ccnc(-n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)c1[N+](=O)[O-]	ZINC001164680588	719646722	/nfs/dbraw/zinc/64/67/22/719646722.db2.gz	XBDUNALQLAMLRM-UHFFFAOYSA-N	2	1	402.455	1.838	20	5		HDBDMP
CCOC(=O)c1ccnc(-n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)c1[N+](=O)[O-]	ZINC001164680588	719646730	/nfs/dbraw/zinc/64/67/30/719646730.db2.gz	XBDUNALQLAMLRM-UHFFFAOYSA-N	2	1	402.455	1.838	20	5		HDBDMP
O=[N+]([O-])c1cnc(N2CC[N@H+]3C[C@H](Oc4cccc(F)c4)C[C@@H]3C2)nc1C1C[NH2+]C1	ZINC001164905463	721568657	/nfs/dbraw/zinc/56/86/57/721568657.db2.gz	HPDXKOWEKMJKFF-NVXWUHKLSA-N	2	1	414.441	1.553	20	5		HDBDMP
CC[N@H+]1CCN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])C[C@@H]1C	ZINC000611084388	1075831804	/nfs/dbraw/zinc/83/18/04/1075831804.db2.gz	JSRYLMPKIHFPPG-HNNXBMFYSA-N	2	1	413.544	1.355	20	5		HDBDMP
COCC[N@@H+]1CCO[C@@H]2CN(c3cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn3)CC[C@H]2C1	ZINC001164856602	720873281	/nfs/dbraw/zinc/87/32/81/720873281.db2.gz	IKSVZSKFVLGVDF-PDGPTWFESA-N	2	1	405.499	1.696	20	5		HDBDMP
COCC[N@H+]1CCO[C@@H]2CN(c3cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn3)CC[C@H]2C1	ZINC001164856602	720873285	/nfs/dbraw/zinc/87/32/85/720873285.db2.gz	IKSVZSKFVLGVDF-PDGPTWFESA-N	2	1	405.499	1.696	20	5		HDBDMP
COC[C@H]1C[N@@H+](CC2CC2)C[C@]12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2	ZINC001164814123	720207186	/nfs/dbraw/zinc/20/71/86/720207186.db2.gz	SQGLGUNWXRTVNO-UZLBHIALSA-N	2	1	402.499	1.256	20	5		HDBDMP
C[NH+](C)/C=C/c1cc(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)ncc1[N+](=O)[O-]	ZINC001164738567	720756779	/nfs/dbraw/zinc/75/67/79/720756779.db2.gz	GBFBKBIGVPDGSK-OAZXXZECSA-N	2	1	411.466	1.654	20	5		HDBDMP
C[NH+](C)/C=C/c1cc(N2CC[N@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)ncc1[N+](=O)[O-]	ZINC001164738567	720756784	/nfs/dbraw/zinc/75/67/84/720756784.db2.gz	GBFBKBIGVPDGSK-OAZXXZECSA-N	2	1	411.466	1.654	20	5		HDBDMP
COCC[N@@H+]1CCO[C@@H]2CN(c3cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn3)CC[C@@H]2C1	ZINC001164856598	720873268	/nfs/dbraw/zinc/87/32/68/720873268.db2.gz	IKSVZSKFVLGVDF-AIRBJGPQSA-N	2	1	405.499	1.696	20	5		HDBDMP
COCC[N@H+]1CCO[C@@H]2CN(c3cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn3)CC[C@@H]2C1	ZINC001164856598	720873272	/nfs/dbraw/zinc/87/32/72/720873272.db2.gz	IKSVZSKFVLGVDF-AIRBJGPQSA-N	2	1	405.499	1.696	20	5		HDBDMP
CC[N@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1	ZINC000303130721	1073667898	/nfs/dbraw/zinc/66/78/98/1073667898.db2.gz	PFEKEMTVNXAXMH-KRWDZBQOSA-N	2	1	415.498	1.664	20	5		HDBDMP
CC[N@H+]1CCN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])C[C@H]1C	ZINC000611084389	1075831858	/nfs/dbraw/zinc/83/18/58/1075831858.db2.gz	JSRYLMPKIHFPPG-OAHLLOKOSA-N	2	1	413.544	1.355	20	5		HDBDMP
O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC[C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]21	ZINC001164627804	719063475	/nfs/dbraw/zinc/06/34/75/719063475.db2.gz	QUTJYIWQMYRZPH-RTBURBONSA-N	2	1	423.521	1.895	20	5		HDBDMP
CNC(=O)C[N@@H+]1CCCC12CCN(c1cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn1)CC2	ZINC001164689395	719737364	/nfs/dbraw/zinc/73/73/64/719737364.db2.gz	FDZIJNNZHMXEFG-BJMVGYQFSA-N	2	1	402.499	1.703	20	5		HDBDMP
CNC(=O)C[N@H+]1CCCC12CCN(c1cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn1)CC2	ZINC001164689395	719737372	/nfs/dbraw/zinc/73/73/72/719737372.db2.gz	FDZIJNNZHMXEFG-BJMVGYQFSA-N	2	1	402.499	1.703	20	5		HDBDMP
COC[C@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2	ZINC001164814122	720206589	/nfs/dbraw/zinc/20/65/89/720206589.db2.gz	SQGLGUNWXRTVNO-OXQOHEQNSA-N	2	1	402.499	1.256	20	5		HDBDMP
C[NH+](C)/C=C/c1cc(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C2)ncc1[N+](=O)[O-]	ZINC001164738564	720756293	/nfs/dbraw/zinc/75/62/93/720756293.db2.gz	GBFBKBIGVPDGSK-MULDZMIYSA-N	2	1	411.466	1.654	20	5		HDBDMP
C[NH+](C)/C=C/c1cc(N2CC[N@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C2)ncc1[N+](=O)[O-]	ZINC001164738564	720756300	/nfs/dbraw/zinc/75/63/00/720756300.db2.gz	GBFBKBIGVPDGSK-MULDZMIYSA-N	2	1	411.466	1.654	20	5		HDBDMP
O=[N+]([O-])c1c(N2CC[C@H]3[C@@H]2CC[N@H+]3Cc2cccnc2)ncnc1N1CC[NH2+]CC1	ZINC001164730337	720348051	/nfs/dbraw/zinc/34/80/51/720348051.db2.gz	ZCDKVRLKRNHNFD-IRXDYDNUSA-N	2	1	410.482	1.043	20	5		HDBDMP
CN1CC[NH+](CC2(C)CC[NH+](CC(=O)N3CCc4cc([N+](=O)[O-])ccc43)CC2)CC1	ZINC000543523164	1073982970	/nfs/dbraw/zinc/98/29/70/1073982970.db2.gz	ZSSIZPWBALKFQK-UHFFFAOYSA-N	2	1	415.538	1.833	20	5		HDBDMP
CC(C)n1nc(C[NH+](C)C)c2c1CN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2	ZINC001164651675	719318306	/nfs/dbraw/zinc/31/83/06/719318306.db2.gz	HKKZGKMYVABJGW-UHFFFAOYSA-N	2	1	400.487	1.473	20	5		HDBDMP
COC(=O)c1nc(Cl)nc(-n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)c1[N+](=O)[O-]	ZINC001164685628	719609744	/nfs/dbraw/zinc/60/97/44/719609744.db2.gz	VDZRCLVPCNUPKJ-UHFFFAOYSA-N	2	1	423.861	1.496	20	5		HDBDMP
COC(=O)c1nc(Cl)nc(-n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)c1[N+](=O)[O-]	ZINC001164685628	719609752	/nfs/dbraw/zinc/60/97/52/719609752.db2.gz	VDZRCLVPCNUPKJ-UHFFFAOYSA-N	2	1	423.861	1.496	20	5		HDBDMP
C[NH+](C)/C=C\c1cc(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)ncc1[N+](=O)[O-]	ZINC001164738569	720756507	/nfs/dbraw/zinc/75/65/07/720756507.db2.gz	GBFBKBIGVPDGSK-OPCNFVSTSA-N	2	1	411.466	1.654	20	5		HDBDMP
C[NH+](C)/C=C\c1cc(N2CC[N@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)ncc1[N+](=O)[O-]	ZINC001164738569	720756516	/nfs/dbraw/zinc/75/65/16/720756516.db2.gz	GBFBKBIGVPDGSK-OPCNFVSTSA-N	2	1	411.466	1.654	20	5		HDBDMP
COC[C@@H]1C[N@@H+](CC2CC2)C[C@]12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2	ZINC001164814120	720207536	/nfs/dbraw/zinc/20/75/36/720207536.db2.gz	SQGLGUNWXRTVNO-JXFKEZNVSA-N	2	1	402.499	1.256	20	5		HDBDMP
O=[N+]([O-])c1cnc(N2CCC3(CC[N@@H+](Cc4cccnc4)C3)CC2)nc1C1C[NH2+]C1	ZINC001164957240	722024882	/nfs/dbraw/zinc/02/48/82/722024882.db2.gz	APIYQSQURJANEW-UHFFFAOYSA-N	2	1	409.494	1.959	20	5		HDBDMP
COCC[N@@H+]1CCO[C@@H]2CN(c3cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn3)CC[C@H]2C1	ZINC001164856603	720873700	/nfs/dbraw/zinc/87/37/00/720873700.db2.gz	IKSVZSKFVLGVDF-SGPPOJGOSA-N	2	1	405.499	1.696	20	5		HDBDMP
COCC[N@H+]1CCO[C@@H]2CN(c3cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn3)CC[C@H]2C1	ZINC001164856603	720873702	/nfs/dbraw/zinc/87/37/02/720873702.db2.gz	IKSVZSKFVLGVDF-SGPPOJGOSA-N	2	1	405.499	1.696	20	5		HDBDMP
O=[N+]([O-])c1ccc(N2CCC([NH2+][C@H]3CCN(CC[NH+]4CCOCC4)C3)CC2)cc1	ZINC000766023510	1073669236	/nfs/dbraw/zinc/66/92/36/1073669236.db2.gz	NQBXZUXDVJTPQI-IBGZPJMESA-N	2	1	403.527	1.560	20	5		HDBDMP
CC(C)[N@@H+](C)Cc1cnc2n1CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)[C@H]2C	ZINC001164864533	721024427	/nfs/dbraw/zinc/02/44/27/721024427.db2.gz	XWBQPJWLMIUGKJ-ZDUSSCGKSA-N	2	1	400.487	1.690	20	5		HDBDMP
O=[N+]([O-])c1cnc(N2CC[N@H+]3C[C@H](Oc4cccc(F)c4)C[C@H]3C2)nc1C1C[NH2+]C1	ZINC001164905459	721568532	/nfs/dbraw/zinc/56/85/32/721568532.db2.gz	HPDXKOWEKMJKFF-DOTOQJQBSA-N	2	1	414.441	1.553	20	5		HDBDMP
O=[N+]([O-])c1c(N2CC[C@@H]3[C@@H]2CC[N@H+]3Cc2cccnc2)ncnc1N1CC[NH2+]CC1	ZINC001164730338	720349044	/nfs/dbraw/zinc/34/90/44/720349044.db2.gz	ZCDKVRLKRNHNFD-SJORKVTESA-N	2	1	410.482	1.043	20	5		HDBDMP
CC(=O)Nc1nc(C)c([N+](=O)[O-])c(-n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)n1	ZINC001164682660	719651179	/nfs/dbraw/zinc/65/11/79/719651179.db2.gz	SPCVVFPERLYKEG-UHFFFAOYSA-N	2	1	402.459	1.323	20	5		HDBDMP
CC(=O)Nc1nc(C)c([N+](=O)[O-])c(-n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)n1	ZINC001164682660	719651188	/nfs/dbraw/zinc/65/11/88/719651188.db2.gz	SPCVVFPERLYKEG-UHFFFAOYSA-N	2	1	402.459	1.323	20	5		HDBDMP
COC[C@@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2	ZINC001164814121	720207105	/nfs/dbraw/zinc/20/71/05/720207105.db2.gz	SQGLGUNWXRTVNO-OXJNMPFZSA-N	2	1	402.499	1.256	20	5		HDBDMP