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([O-])c1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)CC2	ZINC000029311839	171592949	/nfs/dbraw/zinc/59/29/49/171592949.db2.gz	VXEHXFMIAAOAEY-AWEZNQCLSA-N	-1	0	298.298	3.392	1	5		CGBFRM
O=S(=O)([O-])Oc1cc2ccccc2c2ccccc12	ZINC000013543334	560219367	/nfs/dbraw/zinc/21/93/67/560219367.db2.gz	YOZPSKKPTONSSV-UHFFFAOYSA-N	-1	0	274.297	3.175	1	5	in-vitro	CGBFRM
O=S(=O)([O-])Oc1ccc2ccc3ccccc3c2c1	ZINC000013545450	560219499	/nfs/dbraw/zinc/21/94/99/560219499.db2.gz	DFCZQECVFFVKDE-UHFFFAOYSA-N	-1	0	274.297	3.175	1	5	in-vitro	CGBFRM
O=C([O-])c1cc2c3c(ccc2oc1=O)oc1ccccc13	ZINC000082150467	177923810	/nfs/dbraw/zinc/92/38/10/177923810.db2.gz	CETRFGDVOGFQBQ-UHFFFAOYSA-N	-1	0	280.235	3.391	1	5		CGBFRM
O=C([O-])c1cc2c3[nH]c4ccccc4c3ccc2oc1=O	ZINC000096910329	185129494	/nfs/dbraw/zinc/12/94/94/185129494.db2.gz	IVSBKPZOUQONEV-UHFFFAOYSA-N	-1	0	279.251	3.126	1	5		CGBFRM
COc1cc([O-])cc2oc(=O)c3c4ccc(O)cc4oc3c12	ZINC000014778644	290864922	/nfs/dbraw/zinc/86/49/22/290864922.db2.gz	OVLUQDOJWGTPHA-UHFFFAOYSA-N	-1	0	298.250	3.112	1	5	endogenous,in-man	CGBFRM
O=C([O-])c1cc2c(c3c4ccccc4ccc13)OCO2	ZINC000014591302	560222747	/nfs/dbraw/zinc/22/27/47/560222747.db2.gz	QKUQFQPHGUCFMU-UHFFFAOYSA-N	-1	0	266.252	3.420	1	5	biogenic,in-vitro	CGBFRM
O=C([O-])[C@@H](F)c1cccc2c(=O)c3ccccc3oc21	ZINC000026724440	171496746	/nfs/dbraw/zinc/49/67/46/171496746.db2.gz	SNEXPAJGBZEMBR-LBPRGKRZSA-N	-1	0	272.231	3.041	1	5		CGBFRM
Cc1cc(CC(=O)[O-])c2oc3c(C)cccc3c(=O)c2c1	ZINC000026282298	171478357	/nfs/dbraw/zinc/47/83/57/171478357.db2.gz	VRPWFJXFRKTEFA-UHFFFAOYSA-N	-1	0	282.295	3.190	1	5		CGBFRM
COc1cccc2c1ccc1c(C(=O)[O-])cc3c(c12)OCO3	ZINC000006019210	170169295	/nfs/dbraw/zinc/16/92/95/170169295.db2.gz	WNMKOPJJPJHXJX-UHFFFAOYSA-N	-1	0	296.278	3.429	1	5	biogenic,in-vitro	CGBFRM
O=C([O-])Cc1cccc2c(=O)c3cc(Cl)ccc3oc12	ZINC000027883856	171536424	/nfs/dbraw/zinc/53/64/24/171536424.db2.gz	XYTYRVPEPTVTIR-UHFFFAOYSA-N	-1	0	288.686	3.227	1	5		CGBFRM
O=C([O-])c1ccc([N+](=O)[O-])c(Cc2ccc3cc[nH]c3c2)c1	ZINC000095575354	185011149	/nfs/dbraw/zinc/01/11/49/185011149.db2.gz	SQBGUBTYFZXGQR-UHFFFAOYSA-N	-1	0	296.282	3.365	1	5		CGBFRM
O=C([O-])CSc1ccc2[nH]c3ccccc3c(=O)c2c1	ZINC000005723948	170133366	/nfs/dbraw/zinc/13/33/66/170133366.db2.gz	WFJQKCGOMANRBI-UHFFFAOYSA-N	-1	0	285.324	3.270	1	5		CGBFRM
COc1cnc2cc(C(=O)[O-])c3ccccc3c2c1	ZINC000001611830	169724972	/nfs/dbraw/zinc/72/49/72/169724972.db2.gz	NOEXYMDIPMWNNN-UHFFFAOYSA-N	-1	0	253.257	3.095	1	5		CGBFRM
C[C@H](C(=O)[O-])c1cccc2c(=O)c3ccccc3oc21	ZINC000026724431	171496638	/nfs/dbraw/zinc/49/66/38/171496638.db2.gz	BCOAPTQZEDIQFI-VIFPVBQESA-N	-1	0	268.268	3.134	1	5		CGBFRM
O=C([O-])Cc1c(Cl)ccc2c(=O)c3ccccc3oc21	ZINC000027882610	171536470	/nfs/dbraw/zinc/53/64/70/171536470.db2.gz	CQQUKAZZGFGPGV-UHFFFAOYSA-N	-1	0	288.686	3.227	1	5		CGBFRM
Cc1ccccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1[O-]	ZINC000045387281	175372776	/nfs/dbraw/zinc/37/27/76/175372776.db2.gz	JDKDJPABXADLJT-UHFFFAOYSA-N	-1	0	287.275	3.253	1	5		CGBFRM
O=[N+]([O-])c1ccc(Nc2ccccc2[S-])c2nonc21	ZINC000096933445	185132988	/nfs/dbraw/zinc/13/29/88/185132988.db2.gz	POMYXLVYTXMVAH-UHFFFAOYSA-N	-1	0	288.288	3.163	1	5		CGBFRM
O=C(Nc1ccc([N+](=O)[O-])cc1[O-])Nc1ccccc1F	ZINC000045352984	175361872	/nfs/dbraw/zinc/36/18/72/175361872.db2.gz	PPCPBEOXHRRPRQ-UHFFFAOYSA-N	-1	0	291.238	3.084	1	5		CGBFRM