smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CNc1ccccn1)[N-]n1cnc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2c1=O	ZINC000031872156	556409050	/nfs/dbraw/zinc/40/90/50/556409050.db2.gz	IZZTWPHOAWZWRR-UHFFFAOYSA-N	-2	3	451.468	1.170	40	0		JDABHL
CCOP(=O)(CCOCCOCCOCCOCCOCCP(=O)([O-])[O-])OCC	ZINC000096308243	569740182	/nfs/dbraw/zinc/74/01/82/569740182.db2.gz	FFKSDBXIGNISEU-UHFFFAOYSA-N	-2	3	466.401	1.513	40	0		JDABHL
Cc1nc(C)c(C(=O)Nc2cccc3c2C(=O)[N-]C3=O)cc1C(=O)Nc1cccc2c1C(=O)[N-]C2=O	ZINC000005808801	526704492	/nfs/dbraw/zinc/70/44/92/526704492.db2.gz	WYTKVPXXEUURGN-UHFFFAOYSA-N	-2	3	483.440	1.970	40	0		JDABHL
O=C([O-])CCCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c([N-]S(=O)(=O)c3cccs3)ccc12	ZINC000004150070	527576719	/nfs/dbraw/zinc/57/67/19/527576719.db2.gz	OLEQUTSHLXCGTC-UONOGXRCSA-N	-2	3	465.553	1.911	40	0	biogenic,in-vitro	JDABHL
CC1=C(C(=O)Nc2cccc3c2C(=O)[N-]C3=O)CC(C(=O)Nc2cccc3c2C(=O)[N-]C3=O)=C(C)N1	ZINC000005724379	554493211	/nfs/dbraw/zinc/49/32/11/554493211.db2.gz	ROTPTPMNOFUSHM-UHFFFAOYSA-N	-2	3	485.456	1.572	40	0		JDABHL
CCOC(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[n-]c3=O)c(=O)n2[C@@H]1c1ccc(C)cc1	ZINC000408832151	570052776	/nfs/dbraw/zinc/05/27/76/570052776.db2.gz	RJENPFHAGOGLIM-IHWMJMDHSA-N	-2	3	468.491	1.014	40	0		JDABHL
CC(C)(CC(=O)[O-])CC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(Cl)c(=O)[n-]c1=O)CO2	ZINC000257314239	570142799	/nfs/dbraw/zinc/14/27/99/570142799.db2.gz	UVZNJNBEAKYCGP-XOBRGWDASA-N	-2	3	471.938	1.567	40	0		JDABHL
O=C1[N-]C(=O)/C(=C\c2cc(I)cc(I)c2[O-])N1	ZINC000408723007	570027375	/nfs/dbraw/zinc/02/73/75/570027375.db2.gz	YXKHDXXOYWZBMX-FARCUNLSSA-N	-2	3	455.977	1.782	40	0		JDABHL
CCOC(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[n-]c3=O)c(=O)n2[C@H]1c1ccc(C)cc1	ZINC000408832154	570052819	/nfs/dbraw/zinc/05/28/19/570052819.db2.gz	RJENPFHAGOGLIM-MBSJSRAVSA-N	-2	3	468.491	1.014	40	0		JDABHL
O=C(CCCNC(=O)c1cncc([O-])c1)NCC[C@@]12CCCC[C@@H]1c1c([nH]c(=O)[n-]c1=O)O2	ZINC000257329408	570147337	/nfs/dbraw/zinc/14/73/37/570147337.db2.gz	XJWQIFUNDQBNFG-QRQCRPRQSA-N	-2	3	457.487	1.494	40	0		JDABHL
CCn1c(SC(=Cc2c([O-])[nH]c(=O)[n-]c2=O)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1	ZINC000408632769	569984053	/nfs/dbraw/zinc/98/40/53/569984053.db2.gz	KGZCBUFGNIJCGK-MDWZMJQESA-N	-3	3	461.456	1.025	40	0		JDABHL
O=C([O-])c1cccc(CN2CC3(C2)CN(Cc2cccc(C(=O)[O-])c2)C[C@@H]2C[C@@H](O)CN23)c1	ZINC000514290341	560029734	/nfs/dbraw/zinc/02/97/34/560029734.db2.gz	XOJVEAPZYZLZDD-FCHUYYIVSA-N	-2	3	451.523	1.588	40	0	biogenic,in-vitro	JDABHL
O=C([O-])c1cccc(CN2CC3(C2)CN(Cc2cccc(C(=O)[O-])c2)C[C@H]2C[C@@H](O)CN23)c1	ZINC000514290344	560029847	/nfs/dbraw/zinc/02/98/47/560029847.db2.gz	XOJVEAPZYZLZDD-FGZHOGPDSA-N	-2	3	451.523	1.588	40	0	biogenic,in-vitro	JDABHL
C[C@]1(O)CC2(CCN(C(=O)CC3(CC(=O)[O-])CCCC3)CC2)OC[C@@H]1n1cc(F)c(=O)[n-]c1=O	ZINC000257264792	570127928	/nfs/dbraw/zinc/12/79/28/570127928.db2.gz	LWASVJBQZDGTKR-KKSFZXQISA-N	-2	3	481.521	1.587	40	0		JDABHL
O=C(CNc1nccs1)[N-]n1cnc2ccc(S(=O)(=O)[N-]c3nccs3)cc2c1=O	ZINC000001651081	194130647	/nfs/dbraw/zinc/13/06/47/194130647.db2.gz	TZLBEQSYWLOGRH-UHFFFAOYSA-N	-2	3	463.526	1.293	40	0		JDABHL
O=C([O-])CCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c([N-]S(=O)(=O)c3cccs3)ccc12	ZINC000004150069	527571976	/nfs/dbraw/zinc/57/19/76/527571976.db2.gz	NKSZDCMICIRUDM-QWHCGFSZSA-N	-2	3	451.526	1.521	40	0	biogenic,in-vitro	JDABHL
C[C@]1(O)CC2(CCN(C(=O)CCCC(=O)[O-])CC2)OC[C@@H]1n1cc(Br)c(=O)[n-]c1=O	ZINC000257260162	570126437	/nfs/dbraw/zinc/12/64/37/570126437.db2.gz	LBODPHOUUIBMBL-UGSOOPFHSA-N	-2	3	488.335	1.040	40	0		JDABHL