smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc([N+](=O)[O-])c1O	ZINC000409201685	556634314	/nfs/dbraw/zinc/63/43/14/556634314.db2.gz	NKDXXEXFWPOLMO-AWNIVKPZSA-N	0	1	430.348	1.980	40	5		IDBBMN
CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(CCCOC)c(=O)c3cc2c1=O	ZINC000040399105	556641426	/nfs/dbraw/zinc/64/14/26/556641426.db2.gz	WYWKQQBESRFYLY-UHFFFAOYSA-N	0	1	437.456	1.945	40	5		IDBBMN
COCc1nc(-n2ccc3nc4ccn(-c5cccc(OC)c5)c(=O)c4cc3c2=O)n[nH]1	ZINC000040398972	556641173	/nfs/dbraw/zinc/64/11/73/556641173.db2.gz	ZSEMNXCIXGPFTE-UHFFFAOYSA-N	0	1	430.424	1.963	40	5		IDBBMN
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1O	ZINC000214258760	569270985	/nfs/dbraw/zinc/27/09/85/569270985.db2.gz	BECGKQCKYCSFNN-RIYZIHGNSA-N	0	1	437.430	1.594	40	5		IDBBMN
COc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409211538	557006159	/nfs/dbraw/zinc/00/61/59/557006159.db2.gz	JUVMTJSZQYLTJB-ODYDIQAQSA-N	0	1	437.430	1.641	40	5		IDBBMN
C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000408527176	557412914	/nfs/dbraw/zinc/41/29/14/557412914.db2.gz	CYLIUULVBJIDQC-UHFFFAOYSA-N	0	1	432.462	1.729	40	5		IDBBMN
CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3ccccc3OC)c(O)c12	ZINC000100942597	557203176	/nfs/dbraw/zinc/20/31/76/557203176.db2.gz	CSWNUPOLUWUUAZ-WMZOPIPTSA-N	0	1	438.396	1.901	40	5		IDBBMN
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc([N+](=O)[O-])c1O	ZINC000214316548	569282930	/nfs/dbraw/zinc/28/29/30/569282930.db2.gz	ZLZHYEUQEWWGIQ-NTEUORMPSA-N	0	1	437.430	1.594	40	5		IDBBMN
COC(=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cc([N+](=O)[O-])ccc2O)[C@H]1C(=O)OC	ZINC000035974091	523997382	/nfs/dbraw/zinc/99/73/82/523997382.db2.gz	KEVXQYVXTVVSMH-FOGDFJRCSA-N	0	1	426.428	1.619	40	5		IDBBMN
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	ZINC000409239062	556635720	/nfs/dbraw/zinc/63/57/20/556635720.db2.gz	GBPIHVMEZPQTKP-NTUHNPAUSA-N	0	1	442.384	1.849	40	5		IDBBMN
COCc1nc(-n2ccc3nc4ccn(-c5ccc(OC)cc5)c(=O)c4cc3c2=O)n[nH]1	ZINC000040398973	556641249	/nfs/dbraw/zinc/64/12/49/556641249.db2.gz	ZJFLUIOOEIPLDU-UHFFFAOYSA-N	0	1	430.424	1.963	40	5		IDBBMN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000014398492	557337285	/nfs/dbraw/zinc/33/72/85/557337285.db2.gz	SOLWTVNCFXMIRB-UHFFFAOYSA-N	0	1	441.487	1.725	40	5		IDBBMN
CN1CCN(c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(C)(=O)=O)cc2)CC1	ZINC000216937401	569437855	/nfs/dbraw/zinc/43/78/55/569437855.db2.gz	XQNHPEXPSQYKKA-UHFFFAOYSA-N	0	1	447.517	1.751	40	5		IDBBMN
COc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409211534	556634678	/nfs/dbraw/zinc/63/46/78/556634678.db2.gz	JUVMTJSZQYLTJB-DKTFCQPKSA-N	0	1	437.430	1.641	40	5		IDBBMN
CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3ccccc3OC)c(O)c12	ZINC000100942594	557203185	/nfs/dbraw/zinc/20/31/85/557203185.db2.gz	CSWNUPOLUWUUAZ-AEFFLSMTSA-N	0	1	438.396	1.901	40	5		IDBBMN
O=c1[nH]/c(=C/C=C/c2ccccc2[N+](=O)[O-])c(=O)[nH]/c1=C/C=C/c1ccccc1[N+](=O)[O-]	ZINC000016448950	527434706	/nfs/dbraw/zinc/43/47/06/527434706.db2.gz	WJDCHXRYSOXMMA-RNMAHOQESA-N	0	1	432.392	1.867	40	5		IDBBMN
COC(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2cc(C)c(C)cc2[nH]c1=O	ZINC000016957922	556650980	/nfs/dbraw/zinc/65/09/80/556650980.db2.gz	WEWYFGNDCXOALE-INIZCTEOSA-N	0	1	438.396	1.913	40	5		IDBBMN
COC(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2cc(C)c(C)cc2[nH]c1=O	ZINC000017213248	563021653	/nfs/dbraw/zinc/02/16/53/563021653.db2.gz	WEWYFGNDCXOALE-MRXNPFEDSA-N	0	1	438.396	1.913	40	5		IDBBMN
CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3ccccc3OC)c(O)c12	ZINC000100942591	557203045	/nfs/dbraw/zinc/20/30/45/557203045.db2.gz	CSWNUPOLUWUUAZ-SJLPKXTDSA-N	0	1	438.396	1.901	40	5		IDBBMN
CN1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1	ZINC000014867822	557514274	/nfs/dbraw/zinc/51/42/74/557514274.db2.gz	LDTZGRUNQZRILA-UHFFFAOYSA-N	0	1	440.503	1.332	40	5		IDBBMN
CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3ccccc3OC)c(O)c12	ZINC000016682633	568937715	/nfs/dbraw/zinc/93/77/15/568937715.db2.gz	CSWNUPOLUWUUAZ-FUHWJXTLSA-N	0	1	438.396	1.901	40	5		IDBBMN
COCCCNC(=O)CN1C(=O)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	ZINC000409211786	557006488	/nfs/dbraw/zinc/00/64/88/557006488.db2.gz	KCRGKVASVNNNBT-JYRVWZFOSA-N	0	1	425.419	1.498	40	5		IDBBMN
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)C1=O	ZINC000409247228	556636329	/nfs/dbraw/zinc/63/63/29/556636329.db2.gz	COHDAUCMMNCKBZ-RIYZIHGNSA-N	0	1	442.384	1.849	40	5		IDBBMN
COCc1nc(-n2ccc3nc4ccn(-c5ccccc5OC)c(=O)c4cc3c2=O)n[nH]1	ZINC000040398971	556641164	/nfs/dbraw/zinc/64/11/64/556641164.db2.gz	MSTIKZKSVMFPDU-UHFFFAOYSA-N	0	1	430.424	1.963	40	5		IDBBMN
COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1O	ZINC000409200042	556999154	/nfs/dbraw/zinc/99/91/54/556999154.db2.gz	FTUBQDDZSWFSRV-VGOFMYFVSA-N	0	1	430.348	1.980	40	5		IDBBMN
COC(=O)[C@H]1Sc2[nH]c(=O)sc2[C@@H](c2cc([N+](=O)[O-])ccc2O)[C@H]1C(=O)OC	ZINC000035974090	523996588	/nfs/dbraw/zinc/99/65/88/523996588.db2.gz	KEVXQYVXTVVSMH-UMNHJUIQSA-N	0	1	426.428	1.619	40	5		IDBBMN