smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)cc1	ZINC000216404980	569878729	/nfs/dbraw/zinc/87/87/29/569878729.db2.gz	CEXFSFXINSXYIW-UHFFFAOYSA-N	-1	1	477.520	3.346	40	5		JGBBMM
O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1	ZINC000020455057	527388522	/nfs/dbraw/zinc/38/85/22/527388522.db2.gz	ORHZCECXAHFOJO-UHFFFAOYSA-N	-1	1	465.484	3.477	40	5		JGBBMM
Cc1cc(=O)[n-]c(Sc2ccc(C=c3sc4nc5ccccc5n4c3=O)cc2[N+](=O)[O-])n1	ZINC000106945147	569855943	/nfs/dbraw/zinc/85/59/43/569855943.db2.gz	GYVTVXRRCMBMDL-LICLKQGHSA-N	-1	1	463.500	3.320	40	5		JGBBMM
CC(C)(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](c4ccccc4)C[C@@H]32)C1=O	ZINC000009430412	555198148	/nfs/dbraw/zinc/19/81/48/555198148.db2.gz	USNVOFYIDZDVOB-OYRDERLMSA-N	-1	1	462.506	3.377	40	5		JGBBMM
O=C(COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1)NC12CC3CC(CC(C3)C1)C2	ZINC000408602214	569969365	/nfs/dbraw/zinc/96/93/65/569969365.db2.gz	BBISBSNSVRKAET-ZZXKWVIFSA-N	-1	1	466.494	3.430	40	5		JGBBMM
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000408606140	569971101	/nfs/dbraw/zinc/97/11/01/569971101.db2.gz	OQENRBZIYHUPCD-VQHVLOKHSA-N	-1	1	497.420	3.291	40	5		JGBBMM
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)ccc1Cl	ZINC000016428671	556138870	/nfs/dbraw/zinc/13/88/70/556138870.db2.gz	WWTAZRWPXXMWOU-UHFFFAOYSA-N	-1	1	474.929	3.306	40	5		JGBBMM
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)N1CCC(C)CC1	ZINC000408603720	569970141	/nfs/dbraw/zinc/97/01/41/569970141.db2.gz	GXYOXRBASXXBFY-FNORWQNLSA-N	-1	1	458.471	3.002	40	5		JGBBMM
CCOc1ccccc1NC(=O)COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1	ZINC000408606235	569971094	/nfs/dbraw/zinc/97/10/94/569971094.db2.gz	PHJCMZQBYDKRNF-FMIVXFBMSA-N	-1	1	452.423	3.383	40	5		JGBBMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)c1	ZINC000408591361	570209163	/nfs/dbraw/zinc/20/91/63/570209163.db2.gz	LKJAHVIFLGJPFG-UHFFFAOYSA-N	-1	1	457.464	3.422	40	5		JGBBMM
CC(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3[C@@H]2[C@@]2(C)C[C@@H]3CC(C)(C)C2)C1=O	ZINC000102792117	130305323	/nfs/dbraw/zinc/30/53/23/130305323.db2.gz	GFADKLHYFUKLIF-PXAYELCQSA-N	-1	1	454.527	3.398	40	5		JGBBMM
O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	ZINC000044848430	527388088	/nfs/dbraw/zinc/38/80/88/527388088.db2.gz	QXMWFHGLXGPSMR-UHFFFAOYSA-N	-1	1	453.542	3.101	40	5		JGBBMM
Cc1noc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1C	ZINC000019419344	556348251	/nfs/dbraw/zinc/34/82/51/556348251.db2.gz	XBUCWHYDIKCZRT-UHFFFAOYSA-N	-1	1	486.915	3.455	40	5		JGBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2	ZINC000408605543	569970860	/nfs/dbraw/zinc/97/08/60/569970860.db2.gz	LZRKNBQKAMFTKL-HWKANZROSA-N	-1	1	496.520	3.439	40	5		JGBBMM
CCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(C)cc3)[n-]c(=O)c21	ZINC000040400541	569827677	/nfs/dbraw/zinc/82/76/77/569827677.db2.gz	ZYABIFOOEXQSLX-HNNXBMFYSA-N	-1	1	478.465	3.193	40	5		JGBBMM
Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=c2sc3nc4ccccc4n3c2=O)n1	ZINC000106945151	569855955	/nfs/dbraw/zinc/85/59/55/569855955.db2.gz	NMEPRNRGGOGNPS-LICLKQGHSA-N	-1	1	463.500	3.320	40	5		JGBBMM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(NSc3ccc([N+](=O)[O-])cc3)c2)cc1	ZINC000016399676	527318426	/nfs/dbraw/zinc/31/84/26/527318426.db2.gz	IQWUMQWITPAVLS-UHFFFAOYSA-N	-1	1	480.549	3.162	40	5		JGBBMM
CCCc1cc(=O)[n-]c(SCC(=O)NCCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1	ZINC000020595820	555839082	/nfs/dbraw/zinc/83/90/82/555839082.db2.gz	DNMGPRYNYBHDJJ-UHFFFAOYSA-N	-1	1	473.477	3.360	40	5		JGBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1cc(F)ccc1C	ZINC000408606262	569971124	/nfs/dbraw/zinc/97/11/24/569971124.db2.gz	PMJOIZFNHJMFCU-VMPITWQZSA-N	-1	1	470.413	3.440	40	5		JGBBMM
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)N1CCc2ccccc21	ZINC000408608852	569971971	/nfs/dbraw/zinc/97/19/71/569971971.db2.gz	WZTXIOBFRVAPDB-CSKARUKUSA-N	-1	1	478.461	3.333	40	5		JGBBMM
CC(=O)c1ccc(NC(=O)COc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)cc2)cc1	ZINC000408608473	569971743	/nfs/dbraw/zinc/97/17/43/569971743.db2.gz	WOAIYPUDIUHRJN-NYYWCZLTSA-N	-1	1	450.407	3.187	40	5		JGBBMM
COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)[O-])n2)c1	ZINC000408633644	569984699	/nfs/dbraw/zinc/98/46/99/569984699.db2.gz	OIOFICRIECSFGY-FMQZQXMHSA-N	-1	1	472.435	3.344	40	5		JGBBMM
CCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(C)cc3)[n-]c(=O)c21	ZINC000040400539	569827662	/nfs/dbraw/zinc/82/76/62/569827662.db2.gz	ZYABIFOOEXQSLX-OAHLLOKOSA-N	-1	1	478.465	3.193	40	5		JGBBMM
CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3[C@@H]2[C@@]2(C)C[C@@H]3CC(C)(C)C2)C1=O	ZINC000102792116	130305307	/nfs/dbraw/zinc/30/53/07/130305307.db2.gz	GFADKLHYFUKLIF-OEDAOFSRSA-N	-1	1	454.527	3.398	40	5		JGBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1cccc(F)c1	ZINC000408602345	569969492	/nfs/dbraw/zinc/96/94/92/569969492.db2.gz	BSQPGYNEODNDQW-SOFGYWHQSA-N	-1	1	456.386	3.132	40	5		JGBBMM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NSc3ccc([N+](=O)[O-])cc3)cc2)cc1	ZINC000016428674	527318343	/nfs/dbraw/zinc/31/83/43/527318343.db2.gz	SXALNMWVTQGSBZ-UHFFFAOYSA-N	-1	1	480.549	3.162	40	5		JGBBMM