smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c2ccc3ccccc3c2n1	ZINC000040384482	525226223	/nfs/dbraw/zinc/22/62/23/525226223.db2.gz	CCXJVJOOFXTSGY-HNNXBMFYSA-N	0	0	409.445	4.320	10	5		HIBERN
Cc1cc(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c2ccc3ccccc3c2n1	ZINC000040384479	525207531	/nfs/dbraw/zinc/20/75/31/525207531.db2.gz	CCXJVJOOFXTSGY-OAHLLOKOSA-N	0	0	409.445	4.320	10	5		HIBERN
C[C@H]1CC(=O)N(c2ccc(NCc3ccccc3C(F)(F)F)c([N+](=O)[O-])c2)C1=O	ZINC000102603533	560817741	/nfs/dbraw/zinc/81/77/41/560817741.db2.gz	JFDQXLKFITWEAC-NSHDSACASA-N	0	0	407.348	4.125	10	5		HIBERN
O=C(Nc1cc(Br)ccc1[N+](=O)[O-])c1ccc(Br)s1	ZINC000583652929	569009349	/nfs/dbraw/zinc/00/93/49/569009349.db2.gz	FNKAYZMDSJZBKT-UHFFFAOYSA-N	0	0	406.055	4.434	10	5		HIBERN
CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccccc3)cc12	ZINC000005953198	557682387	/nfs/dbraw/zinc/68/23/87/557682387.db2.gz	LGPAOTRWSYCOMN-UHFFFAOYSA-N	0	0	415.405	4.317	10	5		HIBERN
O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CC=C(c2ccccc2)CC1	ZINC000002957321	568829833	/nfs/dbraw/zinc/82/98/33/568829833.db2.gz	GJRJVGJLKIVSRN-UHFFFAOYSA-N	0	0	415.880	4.431	10	5		HIBERN
CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc3c4ccccc4ccc23)cc1	ZINC000040384393	519731593	/nfs/dbraw/zinc/73/15/93/519731593.db2.gz	XTZOZQZANTVDKG-UHFFFAOYSA-N	0	0	405.479	4.456	10	5		HIBERN
Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ccc3ccccc3c2n1	ZINC000040384504	525248846	/nfs/dbraw/zinc/24/88/46/525248846.db2.gz	VFSBQWPCNKHCLO-UHFFFAOYSA-N	0	0	419.506	4.199	10	5		HIBERN
Cc1c2ccccc2oc1-c1nnc2sc(COc3ccc([N+](=O)[O-])cc3)nn21	ZINC000096194323	568703858	/nfs/dbraw/zinc/70/38/58/568703858.db2.gz	CFEOWYILCZAEJY-UHFFFAOYSA-N	0	0	407.411	4.395	10	5		HIBERN
CC(C)(C)OC(=O)N1CCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1	ZINC000204216872	569004567	/nfs/dbraw/zinc/00/45/67/569004567.db2.gz	RRLWAYVISDZNSJ-UHFFFAOYSA-N	0	0	400.273	4.169	10	5		HIBERN
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN=Cc2cc([N+](=O)[O-])ccc21	ZINC000073642478	558850351	/nfs/dbraw/zinc/85/03/51/558850351.db2.gz	SJIJBOFWAPJBQY-LLVKDONJSA-N	0	0	408.241	4.135	10	5		HIBERN
O=C1NC(=S)SC1=Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1	ZINC000020457333	568608803	/nfs/dbraw/zinc/60/88/03/568608803.db2.gz	RAIXPWDVGDESOH-WJDWOHSUSA-N	0	0	402.453	4.382	10	5		HIBERN
Cc1nc2ccccn2c1-c1nnc2sc(-c3ccc([N+](=O)[O-])cc3Cl)nn21	ZINC000227142986	568827994	/nfs/dbraw/zinc/82/79/94/568827994.db2.gz	JBYWTEWSHDUQLG-UHFFFAOYSA-N	0	0	411.834	4.038	10	5		HIBERN
Cc1ccc(OCc2nn3c(nnc3-c3cc4ccccc4o3)s2)c([N+](=O)[O-])c1	ZINC000096193895	568703834	/nfs/dbraw/zinc/70/38/34/568703834.db2.gz	IXAYJMVGGMIIFV-UHFFFAOYSA-N	0	0	407.411	4.395	10	5		HIBERN
Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N(C)C)cc1	ZINC000095116743	568596128	/nfs/dbraw/zinc/59/61/28/568596128.db2.gz	QKGKVMJUIXSONE-ZHZULCJRSA-N	0	0	419.437	4.022	10	5		HIBERN
C[C@@H]1CC(=O)N(c2ccc(NCc3ccccc3C(F)(F)F)c([N+](=O)[O-])c2)C1=O	ZINC000004684387	558895137	/nfs/dbraw/zinc/89/51/37/558895137.db2.gz	JFDQXLKFITWEAC-LLVKDONJSA-N	0	0	407.348	4.125	10	5		HIBERN
COc1ccc(-c2nn3c(nnc3-c3oc4ccccc4c3C)s2)cc1[N+](=O)[O-]	ZINC000096194177	568703900	/nfs/dbraw/zinc/70/39/00/568703900.db2.gz	ZFNPLTORUVKQEI-UHFFFAOYSA-N	0	0	407.411	4.491	10	5		HIBERN
Cc1ncc(NC(=O)c2ccc([N+](=O)[O-])o2)n1-c1nc(-c2ccc(F)cc2)cs1	ZINC000032615944	527301320	/nfs/dbraw/zinc/30/13/20/527301320.db2.gz	NFSKEWBCKAPSTM-UHFFFAOYSA-N	0	0	413.390	4.197	10	5		HIBERN
COc1ccc([C@H]2SCCN2C(=O)c2cccc([N+](=O)[O-])c2)cc1Br	ZINC000012276915	568457458	/nfs/dbraw/zinc/45/74/58/568457458.db2.gz	IUAPNBRMYNBDBO-QGZVFWFLSA-N	0	0	423.288	4.254	10	5		HIBERN
Cc1cccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000036247492	569117044	/nfs/dbraw/zinc/11/70/44/569117044.db2.gz	LPSHCWAUUFRSRT-UHFFFAOYSA-N	0	0	400.431	4.438	10	5		HIBERN
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN=Cc2cc([N+](=O)[O-])ccc21	ZINC000073642476	558850341	/nfs/dbraw/zinc/85/03/41/558850341.db2.gz	SJIJBOFWAPJBQY-NSHDSACASA-N	0	0	408.241	4.135	10	5		HIBERN
Cc1ncc(NC(=O)c2ccc([N+](=O)[O-])o2)n1-c1nc(-c2ccc(C)cc2)cs1	ZINC000032616134	527301723	/nfs/dbraw/zinc/30/17/23/527301723.db2.gz	ZHMLVGLBSCBGCN-UHFFFAOYSA-N	0	0	409.427	4.366	10	5		HIBERN
COc1cc(F)ccc1C(=O)Nc1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1	ZINC000005320516	560564079	/nfs/dbraw/zinc/56/40/79/560564079.db2.gz	TYMJYUWOPDCLBY-UHFFFAOYSA-N	0	0	409.373	4.247	10	5		HIBERN
Cc1cc(Cl)cc(Cl)c1OCC(=O)N1CCN=Cc2cc([N+](=O)[O-])ccc21	ZINC000073642525	558850338	/nfs/dbraw/zinc/85/03/38/558850338.db2.gz	ISDVXGCELYOEDO-UHFFFAOYSA-N	0	0	408.241	4.055	10	5		HIBERN
COc1ccc([C@@H]2SCCN2C(=O)c2cccc([N+](=O)[O-])c2)cc1Br	ZINC000012276914	568457428	/nfs/dbraw/zinc/45/74/28/568457428.db2.gz	IUAPNBRMYNBDBO-KRWDZBQOSA-N	0	0	423.288	4.254	10	5		HIBERN
O=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2nccc(C(F)(F)F)n2)cc1	ZINC000043464373	527341350	/nfs/dbraw/zinc/34/13/50/527341350.db2.gz	PRXZIYUMHVCEQN-UHFFFAOYSA-N	0	0	403.242	4.275	10	5		HIBERN
COc1ccc(F)c(C(=O)Nc2ccc(NC(=O)c3ccccc3)c([N+](=O)[O-])c2)c1	ZINC000005320579	560564717	/nfs/dbraw/zinc/56/47/17/560564717.db2.gz	SQTFUQLORJXBKM-UHFFFAOYSA-N	0	0	409.373	4.247	10	5		HIBERN
O=[N+]([O-])c1ccc(Nc2ccc(OS(=O)(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1	ZINC000008835932	571122983	/nfs/dbraw/zinc/12/29/83/571122983.db2.gz	VMXSZZOHRKYRES-UHFFFAOYSA-N	0	0	415.383	4.014	10	5		HIBERN