smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2sc(N(Cc3ccccc3)C(=O)CSc3nc(C)cc(=O)[n-]3)nc2C)cc1	ZINC000033551220	523306271	/nfs/dbraw/zinc/30/62/71/523306271.db2.gz	PSRCEIVHVFFZGG-UHFFFAOYSA-N	-1	1	492.626	4.844	10	0		JJAEMM
CCOc1ccc(NC(=O)CS(=O)(=O)c2[n-]c(-c3cccc(OC)c3)nc2-c2ccccc2)cc1	ZINC000006150572	554512131	/nfs/dbraw/zinc/51/21/31/554512131.db2.gz	VKHFJBLJVBBMGI-UHFFFAOYSA-N	-1	1	491.569	4.563	10	0		JJAEMM
COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)c([O-])c2)cc1OC	ZINC000020356926	555787202	/nfs/dbraw/zinc/78/72/02/555787202.db2.gz	RQEVZRSVTRSUCY-UHFFFAOYSA-N	-1	1	477.542	4.961	10	0		JJAEMM
CC(=O)N1CCOc2cc(S(=O)(=O)[N-]c3cccc(-c4cc5ccccc5[nH]4)c3)c(C)cc21	ZINC000021661493	519604358	/nfs/dbraw/zinc/60/43/58/519604358.db2.gz	VBFFETYVMXHVOY-UHFFFAOYSA-N	-1	1	461.543	4.689	10	0		JJAEMM
O=C(Nc1ccc(Cl)c(Cl)c1)C([O-])=C(c1ccccc1)S(=O)(=O)Cc1ccccc1	ZINC000048547834	569846547	/nfs/dbraw/zinc/84/65/47/569846547.db2.gz	PJJQJQGJQWAPPZ-OAQYLSRUSA-N	-1	1	462.354	4.857	10	0		JJAEMM
CC[C@@H](C)CC(=O)NCc1nc(-c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)oc1C	ZINC000012246644	521942348	/nfs/dbraw/zinc/94/23/48/521942348.db2.gz	SCGOSTQFJZNFQB-MRXNPFEDSA-N	-1	1	471.579	4.512	10	0		JJAEMM
COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)c3ccc(-n4nc(C)cc4C)cc3)c2)cc1	ZINC000009662904	555370053	/nfs/dbraw/zinc/37/00/53/555370053.db2.gz	GHSQAQAFSWVGEG-UHFFFAOYSA-N	-1	1	476.558	4.551	10	0		JJAEMM
CCC1(CC)C[C@@H]1C(=O)NCc1nc(-c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)oc1C	ZINC000012246693	521691126	/nfs/dbraw/zinc/69/11/26/521691126.db2.gz	IINZICVIFSAKJE-JOCHJYFZSA-N	-1	1	497.617	4.902	10	0		JJAEMM
CC[C@H](C)CC(=O)NCc1nc(-c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)oc1C	ZINC000012246645	523851247	/nfs/dbraw/zinc/85/12/47/523851247.db2.gz	SCGOSTQFJZNFQB-INIZCTEOSA-N	-1	1	471.579	4.512	10	0		JJAEMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)NC4CCC4)cc3)nc2)cc1C	ZINC000033139511	525610063	/nfs/dbraw/zinc/61/00/63/525610063.db2.gz	YBNVSYCKOSCGOT-UHFFFAOYSA-N	-1	1	451.548	4.574	10	0		JJAEMM
COCOc1ccc(-c2oc3c(CC=C(C)C)c(OCOC)cc([O-])c3c(=O)c2OCOC)cc1	ZINC000065739952	569676393	/nfs/dbraw/zinc/67/63/93/569676393.db2.gz	PEZYJMSUFWJXLX-UHFFFAOYSA-N	-1	1	486.517	4.622	10	0	in-vitro	JJAEMM
CCCOc1c(Br)cc(Br)cc1CNCc1ccc(C(=O)[O-])cc1	ZINC000020929782	195250942	/nfs/dbraw/zinc/25/09/42/195250942.db2.gz	FEXKFPLNIHWWNN-UHFFFAOYSA-N	-1	1	457.162	4.988	10	0		JJAEMM
CCS(=O)(=O)[N-]c1ccccc1-c1nc(CNC(=O)c2ccc(-c3ccc(OC)cc3)o2)c(C)o1	ZINC000012151588	555924561	/nfs/dbraw/zinc/92/45/61/555924561.db2.gz	FWJGADWDLZWGGN-UHFFFAOYSA-N	-1	1	495.557	4.610	10	0		JJAEMM
O=C(Nc1ccc(Cl)c(Cl)c1)C([O-])=C(c1ccccc1)S(=O)(=O)Cc1ccccc1	ZINC000048547832	569846475	/nfs/dbraw/zinc/84/64/75/569846475.db2.gz	PJJQJQGJQWAPPZ-NRFANRHFSA-N	-1	1	462.354	4.857	10	0		JJAEMM
Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3n[nH]c4c3CCc3ccccc3-4)cc2)c1	ZINC000009728335	555462560	/nfs/dbraw/zinc/46/25/60/555462560.db2.gz	IPNBNYJXDMRBJS-UHFFFAOYSA-N	-1	1	458.543	4.537	10	0		JJAEMM
CCC1(CC)C[C@H]1C(=O)NCc1nc(-c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)oc1C	ZINC000012246694	521691573	/nfs/dbraw/zinc/69/15/73/521691573.db2.gz	IINZICVIFSAKJE-QFIPXVFZSA-N	-1	1	497.617	4.902	10	0		JJAEMM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(N(CC)CC)cc3C)c21	ZINC000004732214	521155347	/nfs/dbraw/zinc/15/53/47/521155347.db2.gz	MWVQINWCSQJPNS-UHFFFAOYSA-N	-1	1	494.455	4.704	10	0		JJAEMM
CCN1CC[C@H]2[C@H](c3ccc(C(=O)[O-])cc3)c3cc(C)c(I)cc3[C@H]2C1	ZINC000003952454	562930719	/nfs/dbraw/zinc/93/07/19/562930719.db2.gz	BSSDFCDPPXIOTN-PBEJRMEISA-N	-1	1	461.343	4.869	10	0		JJAEMM
COc1ccc(S(=O)(=O)[N-]c2cccc(-c3nc(CNC(=O)CC4=CCCCC4)c(C)o3)c2)cc1	ZINC000012246654	525085543	/nfs/dbraw/zinc/08/55/43/525085543.db2.gz	BKWNLIBGLCJSTK-UHFFFAOYSA-N	-1	1	495.601	4.966	10	0		JJAEMM
CCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)CCCCC1	ZINC000013350575	555380292	/nfs/dbraw/zinc/38/02/92/555380292.db2.gz	ACORIVNPXVZVME-UHFFFAOYSA-N	-1	1	479.440	4.978	10	0		JJAEMM
CCCc1cc(=O)[n-]c(SCc2ccc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)cc2)n1	ZINC000020595828	555839075	/nfs/dbraw/zinc/83/90/75/555839075.db2.gz	UZWUAQGJXYDKOG-UHFFFAOYSA-N	-1	1	494.573	4.758	10	0		JJAEMM