smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(O)c(I)c2)[nH]1	ZINC000409333807	559247770	/nfs/dbraw/zinc/24/77/70/559247770.db2.gz	JOZGWLHOWMTBIT-HNQUOIGGSA-N	0	2	401.116	2.277	40	5		HEBBLN
COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(OC)c1OC	ZINC000408564487	559218625	/nfs/dbraw/zinc/21/86/25/559218625.db2.gz	DERYXWKAQNFNFA-NQZBTDCJSA-N	0	2	413.430	2.234	40	5		HEBBLN
O=c1/c(=C/c2cc([N+](=O)[O-])ccc2O)sc2nc3cc(Br)cnc3n12	ZINC000033797903	560858726	/nfs/dbraw/zinc/85/87/26/560858726.db2.gz	SQKCYRDMFXPNJK-QCDXTXTGSA-N	0	2	419.216	2.228	40	5		HEBBLN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)OC(C)C	ZINC000408599838	557510275	/nfs/dbraw/zinc/51/02/75/557510275.db2.gz	MELDZUQQFUZZCH-GQCTYLIASA-N	0	2	405.363	2.305	40	5		HEBBLN
O=c1[nH]c(=S)[nH]c(O)c1C(c1cccc([N+](=O)[O-])c1)c1c(=O)[nH]c(=S)[nH]c1O	ZINC000016399818	569041204	/nfs/dbraw/zinc/04/12/04/569041204.db2.gz	MLLBIKOBUKZITM-UHFFFAOYSA-N	0	2	421.416	2.090	40	5		HEBBLN
CCOc1cc(Br)c(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC	ZINC000006354852	569331376	/nfs/dbraw/zinc/33/13/76/569331376.db2.gz	YNNQPUZVTTZZSY-SNAWJCMRSA-N	0	2	412.196	2.312	40	5		HEBBLN
CC[C@]1(c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CCC(=O)NC1=O	ZINC000005260011	560551307	/nfs/dbraw/zinc/55/13/07/560551307.db2.gz	RMSPKJUJIDQXMD-LJQANCHMSA-N	0	2	417.443	2.480	40	5		HEBBLN
O=C(CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)NCc1ccco1	ZINC000409209328	560692168	/nfs/dbraw/zinc/69/21/68/560692168.db2.gz	FTMAAAFNMAEAJM-AUWJEWJLSA-N	0	2	403.372	2.246	40	5		HEBBLN
O=c1/c(=C/c2cccc([N+](=O)[O-])c2O)sc2nc3cc(Br)cnc3n12	ZINC000408721146	559225463	/nfs/dbraw/zinc/22/54/63/559225463.db2.gz	LGNOSVPXDNKLBG-WCIBSUBMSA-N	0	2	419.216	2.228	40	5		HEBBLN
COC(=O)c1c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])sc2c1CC[N@H+](C)C2	ZINC000408613316	559221550	/nfs/dbraw/zinc/22/15/50/559221550.db2.gz	WGVQKNSPNJPPQE-UHFFFAOYSA-N	0	2	411.461	2.232	40	5		HEBBLN
COC(=O)c1c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])sc2c1CC[N@@H+](C)C2	ZINC000408613316	559221551	/nfs/dbraw/zinc/22/15/51/559221551.db2.gz	WGVQKNSPNJPPQE-UHFFFAOYSA-N	0	2	411.461	2.232	40	5		HEBBLN
COCc1nnc(-n2ccc3nc4ccn(-c5cccc(C)c5)c(=O)c4cc3c2=O)[nH]1	ZINC000040398966	523162445	/nfs/dbraw/zinc/16/24/45/523162445.db2.gz	HOIKNXKHEPTCRX-UHFFFAOYSA-N	0	2	414.425	2.263	40	5		HEBBLN
COCc1nnc(-n2ccc3nc4ccn(C5CCCCC5)c(=O)c4cc3c2=O)[nH]1	ZINC000040398990	523163099	/nfs/dbraw/zinc/16/30/99/523163099.db2.gz	OKOJEWZPWABRLZ-UHFFFAOYSA-N	0	2	406.446	2.470	40	5		HEBBLN
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1	ZINC000016120390	569345034	/nfs/dbraw/zinc/34/50/34/569345034.db2.gz	FHLAHAVSEMZHIF-UHFFFAOYSA-N	0	2	408.388	2.277	40	5		HEBBLN
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1	ZINC000016120310	569345067	/nfs/dbraw/zinc/34/50/67/569345067.db2.gz	KJEIREIEBUNNPU-UHFFFAOYSA-N	0	2	408.388	2.277	40	5		HEBBLN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccco1	ZINC000108983097	569353632	/nfs/dbraw/zinc/35/36/32/569353632.db2.gz	QXMFEBLZPIXTEZ-FNORWQNLSA-N	0	2	413.342	2.353	40	5		HEBBLN
CCOc1cc([N+](=O)[O-])c(OCC)cc1NC(=O)CSc1nnc(C)c(=O)[nH]1	ZINC000012642958	569402365	/nfs/dbraw/zinc/40/23/65/569402365.db2.gz	JGUSUQOMORQZDN-UHFFFAOYSA-N	0	2	409.424	2.322	40	5		HEBBLN
COCCN1CCC[C@@]2(CN(Cc3ccc([N+](=O)[O-])c(O)c3)CC(F)(F)C2)C1=O	ZINC000306139459	568901392	/nfs/dbraw/zinc/90/13/92/568901392.db2.gz	SXWOFAPKHKGEPR-GOSISDBHSA-N	0	2	413.421	2.397	40	5		HEBBLN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	ZINC000225080049	569324107	/nfs/dbraw/zinc/32/41/07/569324107.db2.gz	HUHIYOFEJJAZPA-UHFFFAOYSA-N	0	2	405.388	2.058	40	5		HEBBLN
COCc1nnc(-n2ccc3nc4ccn(-c5ccccc5C)c(=O)c4cc3c2=O)[nH]1	ZINC000040398967	523162280	/nfs/dbraw/zinc/16/22/80/523162280.db2.gz	CTLJPLPJKPCPOA-UHFFFAOYSA-N	0	2	414.425	2.263	40	5		HEBBLN
O=C(NN1C(=O)S/C(=C\c2ccc(O)cc2O)C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000408755869	559226233	/nfs/dbraw/zinc/22/62/33/559226233.db2.gz	PSSAFXWMLLIUCQ-AUWJEWJLSA-N	0	2	401.356	2.387	40	5		HEBBLN
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000016124556	569029107	/nfs/dbraw/zinc/02/91/07/569029107.db2.gz	UEYWHOQIESZMMY-UHFFFAOYSA-N	0	2	413.477	2.426	40	5		HEBBLN
CC[C@@]1(c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CCC(=O)NC1=O	ZINC000005260023	560551324	/nfs/dbraw/zinc/55/13/24/560551324.db2.gz	RMSPKJUJIDQXMD-IBGZPJMESA-N	0	2	417.443	2.480	40	5		HEBBLN
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1	ZINC000020460514	568609444	/nfs/dbraw/zinc/60/94/44/568609444.db2.gz	DAGQCFDLDSPENP-UHFFFAOYSA-N	0	2	408.388	2.110	40	5		HEBBLN
COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(OC)c1OC	ZINC000408564481	559218557	/nfs/dbraw/zinc/21/85/57/559218557.db2.gz	DERYXWKAQNFNFA-JBZDTAIVSA-N	0	2	413.430	2.234	40	5		HEBBLN
COCCN1CCC[C@]2(CN(Cc3ccc([N+](=O)[O-])c(O)c3)CC(F)(F)C2)C1=O	ZINC000306139460	568901429	/nfs/dbraw/zinc/90/14/29/568901429.db2.gz	SXWOFAPKHKGEPR-SFHVURJKSA-N	0	2	413.421	2.397	40	5		HEBBLN
O=C(Oc1cccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	ZINC000107719647	569352843	/nfs/dbraw/zinc/35/28/43/569352843.db2.gz	ANKFUZUJDLCJCP-RUDMXATFSA-N	0	2	424.325	2.269	40	5		HEBBLN
O=C(Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1	ZINC000107849098	569353030	/nfs/dbraw/zinc/35/30/30/569353030.db2.gz	QCKICJGYPKSPQC-RMKNXTFCSA-N	0	2	424.325	2.269	40	5		HEBBLN
COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(OC)c1OC	ZINC000408564484	559218767	/nfs/dbraw/zinc/21/87/67/559218767.db2.gz	DERYXWKAQNFNFA-LPLGYCIKSA-N	0	2	413.430	2.234	40	5		HEBBLN
COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(OC)c1OC	ZINC000408564478	559218367	/nfs/dbraw/zinc/21/83/67/559218367.db2.gz	DERYXWKAQNFNFA-DRWCTHJISA-N	0	2	413.430	2.234	40	5		HEBBLN