smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(c2cc(NC(=O)COc3ccccc3)c(Cl)cc2[N+](=O)[O-])CC1	ZINC000072229605	559169986	/nfs/dbraw/zinc/16/99/86/559169986.db2.gz	ZJKGXFYEILYBRN-UHFFFAOYSA-N	1	1	404.854	3.018	40	5		HGBBMO
C[NH+]1CCN(c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2Cl)CC1	ZINC000408629213	559222974	/nfs/dbraw/zinc/22/29/74/559222974.db2.gz	QASCCTMZCKDLNY-UHFFFAOYSA-N	1	1	404.854	3.018	40	5		HGBBMO
Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1	ZINC000004895577	560611170	/nfs/dbraw/zinc/61/11/70/560611170.db2.gz	QTGSIWYQUDCIDH-UHFFFAOYSA-N	1	1	412.425	3.063	40	5		HGBBMO
Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1	ZINC000004895580	559198107	/nfs/dbraw/zinc/19/81/07/559198107.db2.gz	ZVAUCKIWTCYKSG-UHFFFAOYSA-N	1	1	412.425	3.063	40	5		HGBBMO
COc1cccc(C(=O)Nc2cc(N3CC[NH+](C)CC3)c([N+](=O)[O-])cc2Cl)c1	ZINC000072229561	559170072	/nfs/dbraw/zinc/17/00/72/559170072.db2.gz	GWUYVBGQRWQHMZ-UHFFFAOYSA-N	1	1	404.854	3.261	40	5		HGBBMO
CCOc1ccc([C@@H]([NH3+])c2nc(-c3cc([N+](=O)[O-])ccc3OC)n[nH]2)cc1OCC	ZINC000095534619	568635589	/nfs/dbraw/zinc/63/55/89/568635589.db2.gz	PTEHOCSAFANOHG-GOSISDBHSA-N	1	1	413.434	3.234	40	5		HGBBMO
O=[N+]([O-])c1ccc2c(c1)[C@@H](N1CC[NH+](CCO)CC1)Cc1ccc(F)cc1S2	ZINC000031793480	568931290	/nfs/dbraw/zinc/93/12/90/568931290.db2.gz	SYZQQZSBHCAWAX-SFHVURJKSA-N	1	1	403.479	3.092	40	5		HGBBMO
CC[NH+]1CCN(c2cc(NC(=O)COc3ccccc3)c(Cl)cc2[N+](=O)[O-])CC1	ZINC000072229606	559169983	/nfs/dbraw/zinc/16/99/83/559169983.db2.gz	USHWBAHLYGMMCS-UHFFFAOYSA-N	1	1	418.881	3.408	40	5		HGBBMO
CCOc1ccc([C@H]([NH3+])c2nc(-c3cc([N+](=O)[O-])ccc3OC)n[nH]2)cc1OCC	ZINC000095534618	568635576	/nfs/dbraw/zinc/63/55/76/568635576.db2.gz	PTEHOCSAFANOHG-SFHVURJKSA-N	1	1	413.434	3.234	40	5		HGBBMO
COC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(N(C)C)[NH+](C)C	ZINC000003170443	568859295	/nfs/dbraw/zinc/85/92/95/568859295.db2.gz	HNMJYROOKAILNJ-UHFFFAOYSA-N	1	1	412.402	3.110	40	5		HGBBMO
COC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=C(/N(C)C)[NH+](C)C	ZINC000003170443	568859297	/nfs/dbraw/zinc/85/92/97/568859297.db2.gz	HNMJYROOKAILNJ-UHFFFAOYSA-N	1	1	412.402	3.110	40	5		HGBBMO
COC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=C(\N(C)C)[NH+](C)C	ZINC000003170443	568859299	/nfs/dbraw/zinc/85/92/99/568859299.db2.gz	HNMJYROOKAILNJ-UHFFFAOYSA-N	1	1	412.402	3.110	40	5		HGBBMO
CC[NH+]1CCN(C(=O)c2cc3c4ccccc4n4c3c(n2)c2ccccc2c4=O)CC1	ZINC000062001268	569053791	/nfs/dbraw/zinc/05/37/91/569053791.db2.gz	CRFOCNJGBPFDCQ-UHFFFAOYSA-N	1	1	410.477	3.370	40	5	biogenic	HGBBMO
Cn1cc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c2ccccc21	ZINC000015674877	291242380	/nfs/dbraw/zinc/24/23/80/291242380.db2.gz	FTNPTCBBWHVABB-XLIONFOSSA-N	1	1	419.441	3.444	40	5	biogenic,in-vitro	HGBBMO
Cn1cc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c2ccccc21	ZINC000015674877	291242381	/nfs/dbraw/zinc/24/23/81/291242381.db2.gz	FTNPTCBBWHVABB-XLIONFOSSA-N	1	1	419.441	3.444	40	5	biogenic,in-vitro	HGBBMO
CC[N@@H+](CCO)C[C@@H](C)Nc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12	ZINC000005840877	557677150	/nfs/dbraw/zinc/67/71/50/557677150.db2.gz	RCBZMNRNGFRNBY-CYBMUJFWSA-N	1	1	401.488	3.438	40	5		HGBBMO
CC[N@@H+](CCO)CCNc1ccc(CO)c2sc3cc(Cl)ccc3c(=O)c12	ZINC000005010732	569255684	/nfs/dbraw/zinc/25/56/84/569255684.db2.gz	CTALNPUOYPMUNW-UHFFFAOYSA-N	1	1	406.935	3.287	40	5		HGBBMO
CC[N@@H+](CCNc1ccc(CO)c2sc3ccccc3c(=O)c12)CC(C)(C)O	ZINC000005010737	557625423	/nfs/dbraw/zinc/62/54/23/557625423.db2.gz	QHXAKFDWYXSMJM-UHFFFAOYSA-N	1	1	400.544	3.412	40	5		HGBBMO
O=C(C[N@H+]1[C@@H]2CC[C@H]1CC(NC(=O)Nc1ccccc1)C2)Nc1cccc([N+](=O)[O-])c1	ZINC000004908293	559199419	/nfs/dbraw/zinc/19/94/19/559199419.db2.gz	JELMMOLHVJAROT-YQQQUEKLSA-N	1	1	423.473	3.350	40	5		HGBBMO
O=C(C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)Nc1ccccc1)C2)Nc1cccc([N+](=O)[O-])c1	ZINC000004908293	559199420	/nfs/dbraw/zinc/19/94/20/559199420.db2.gz	JELMMOLHVJAROT-YQQQUEKLSA-N	1	1	423.473	3.350	40	5		HGBBMO
O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3c[nH]c4ccccc34)n2)c1	ZINC000015674849	291245659	/nfs/dbraw/zinc/24/56/59/291245659.db2.gz	AGHAFRLWWAYIOG-APWZRJJASA-N	1	1	405.414	3.434	40	5	biogenic,in-vitro	HGBBMO
O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3c[nH]c4ccccc34)n2)c1	ZINC000015674849	291245663	/nfs/dbraw/zinc/24/56/63/291245663.db2.gz	AGHAFRLWWAYIOG-APWZRJJASA-N	1	1	405.414	3.434	40	5	biogenic,in-vitro	HGBBMO
O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCC([N@H+]2CCc3ccccc3C2)CC1	ZINC000408610670	559221312	/nfs/dbraw/zinc/22/13/12/559221312.db2.gz	RHFBKHKGHDVRTK-UHFFFAOYSA-N	1	1	410.430	3.166	40	5		HGBBMO
O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCC[C@@H]([N@H+]2CCc3ccccc3C2)C1	ZINC000408607278	559221225	/nfs/dbraw/zinc/22/12/25/559221225.db2.gz	KMHRJIGEVGKWSS-GOSISDBHSA-N	1	1	410.430	3.166	40	5		HGBBMO
CC[N@@H+](CCO)C[C@H](C)Nc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12	ZINC000004707077	557585259	/nfs/dbraw/zinc/58/52/59/557585259.db2.gz	RCBZMNRNGFRNBY-ZDUSSCGKSA-N	1	1	401.488	3.438	40	5		HGBBMO
COc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)c(Cl)c2)cc1[N+](=O)[O-]	ZINC000408629341	559222970	/nfs/dbraw/zinc/22/29/70/559222970.db2.gz	XSFJQUMVYYYZJC-UHFFFAOYSA-N	1	1	404.854	3.261	40	5		HGBBMO
COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(c2nc3ccccc3[nH]2)CC1	ZINC000004861748	560614105	/nfs/dbraw/zinc/61/41/05/560614105.db2.gz	XYZGFVZBXSZHNG-UHFFFAOYSA-N	1	1	409.446	3.298	40	5		HGBBMO
COc1ccc(C(=O)Nc2cc(N3CC[NH+](C)CC3)c([N+](=O)[O-])cc2Cl)cc1	ZINC000072229579	559169927	/nfs/dbraw/zinc/16/99/27/559169927.db2.gz	ZTQMHDMAVWEREF-UHFFFAOYSA-N	1	1	404.854	3.261	40	5		HGBBMO
O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCC[C@H]([N@H+]2CCc3ccccc3C2)C1	ZINC000408607281	559221325	/nfs/dbraw/zinc/22/13/25/559221325.db2.gz	KMHRJIGEVGKWSS-SFHVURJKSA-N	1	1	410.430	3.166	40	5		HGBBMO
O=[N+]([O-])c1ccc2c(c1)[C@H](N1CC[NH+](CCO)CC1)Cc1ccc(F)cc1S2	ZINC000031793475	568931230	/nfs/dbraw/zinc/93/12/30/568931230.db2.gz	SYZQQZSBHCAWAX-GOSISDBHSA-N	1	1	403.479	3.092	40	5		HGBBMO
COc1ccccc1C(=O)Nc1cc(N2CC[NH+](C)CC2)c([N+](=O)[O-])cc1Cl	ZINC000072229539	559169965	/nfs/dbraw/zinc/16/99/65/559169965.db2.gz	XJUZRGXLAOTKTI-UHFFFAOYSA-N	1	1	404.854	3.261	40	5		HGBBMO