smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Cl)ccc1[O-]	ZINC000004997317	201632949	/nfs/dbraw/zinc/63/29/49/201632949.db2.gz	FDHWBIOMJMFEHN-JYRVWZFOSA-N	-2	3	349.173	3.160	50	10		EGCAHL
Cc1ccc(N2[N-]C(=O)/C(=C/c3cc(Cl)ccc3[O-])C2=O)cc1C	ZINC000004460729	210195606	/nfs/dbraw/zinc/19/56/06/210195606.db2.gz	CCYNQATWMVMIPY-DHDCSXOGSA-N	-2	3	342.782	3.124	50	10		EGCAHL
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1	ZINC000005508707	452877797	/nfs/dbraw/zinc/87/77/97/452877797.db2.gz	FTLADEQPUNESHX-UHFFFAOYSA-N	-2	3	335.381	3.015	50	10		EGCAHL
CC(C)=CCc1c(=O)cc([O-])c2c([O-])c3ccc([O-])c(O)c3oc1-2	ZINC000014763050	453543576	/nfs/dbraw/zinc/54/35/76/453543576.db2.gz	ZZUFNBISWJNCEE-UHFFFAOYSA-N	-3	3	328.320	3.277	50	10	endogenous,in-man	EGCAHL
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1	ZINC000000073691	452498145	/nfs/dbraw/zinc/49/81/45/452498145.db2.gz	RLATVRWIMQNEFC-UHFFFAOYSA-N	-2	3	349.408	3.189	50	10		EGCAHL
O=S(=O)([N-]c1ccc([O-])c(Br)c1)c1ccc(F)cc1	ZINC000000443163	452592605	/nfs/dbraw/zinc/59/26/05/452592605.db2.gz	IMNNWUBWYYHPQW-UHFFFAOYSA-N	-2	3	346.177	3.095	50	10		EGCAHL
CCc1ccc(CC)c(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)c1	ZINC000000073709	258047438	/nfs/dbraw/zinc/04/74/38/258047438.db2.gz	LWFJDIDSRSLZTE-UHFFFAOYSA-N	-2	3	349.408	3.016	50	10		EGCAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1	ZINC000005610779	452887530	/nfs/dbraw/zinc/88/75/30/452887530.db2.gz	XSUNEROZTJFDQB-UHFFFAOYSA-N	-2	3	327.789	3.245	50	10		EGCAHL
Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)c1C	ZINC000002887113	301180736	/nfs/dbraw/zinc/18/07/36/301180736.db2.gz	OCQUIEZBSCCOLA-UHFFFAOYSA-N	-2	3	349.408	3.125	50	10		EGCAHL
Cc1cc([O-])c(Cl)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000004184366	452795365	/nfs/dbraw/zinc/79/53/65/452795365.db2.gz	NNFCTFXYNQFMBL-UHFFFAOYSA-N	-2	3	342.760	3.063	50	10		EGCAHL
CC1(C)C=Cc2c(cc(=O)c3c([O-])c4ccc([O-])c(O)c4oc2-3)O1	ZINC000014560090	276099446	/nfs/dbraw/zinc/09/94/46/276099446.db2.gz	FSTNFJKGRSHPBO-UHFFFAOYSA-N	-2	3	326.304	3.247	50	10	biogenic,in-vitro	EGCAHL
O=C1[N-]N(c2cccc(Cl)c2)C(=O)/C1=C\c1cc(Cl)ccc1[O-]	ZINC000016671175	453618874	/nfs/dbraw/zinc/61/88/74/453618874.db2.gz	VEVOKWHOABPPCT-QPEQYQDCSA-N	-2	3	349.173	3.160	50	10		EGCAHL
O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)ccc1[O-]	ZINC000033395913	202260448	/nfs/dbraw/zinc/26/04/48/202260448.db2.gz	FDHWBIOMJMFEHN-MDWZMJQESA-N	-2	3	349.173	3.160	50	10		EGCAHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc(C(=O)[O-])ccc1C	ZINC000004982625	452830584	/nfs/dbraw/zinc/83/05/84/452830584.db2.gz	LJASVJZFNSJOAN-WJDWOHSUSA-N	-2	3	335.363	3.412	50	10		EGCAHL
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1	ZINC000004950406	452826842	/nfs/dbraw/zinc/82/68/42/452826842.db2.gz	PCUFWOHPVHWOTL-UHFFFAOYSA-N	-2	3	342.760	3.063	50	10		EGCAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1[N+](=O)[O-]	ZINC000004918791	210323614	/nfs/dbraw/zinc/32/36/14/210323614.db2.gz	REMVZNXYAXNTHB-UHFFFAOYSA-N	-2	3	342.760	3.063	50	10		EGCAHL
Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(Cl)c1[O-]	ZINC000004284235	210160866	/nfs/dbraw/zinc/16/08/66/210160866.db2.gz	PODGVDRDSYZZDI-UHFFFAOYSA-N	-2	3	342.760	3.063	50	10		EGCAHL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)ccc1O	ZINC000000073687	258047611	/nfs/dbraw/zinc/04/76/11/258047611.db2.gz	MYNBJQNUBOQTKB-UHFFFAOYSA-N	-2	3	343.360	3.044	50	10		EGCAHL
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc([O-])c3ccccc23)c1	ZINC000003877759	210082282	/nfs/dbraw/zinc/08/22/82/210082282.db2.gz	IGEDVNBXZOPMBY-UHFFFAOYSA-N	-2	3	344.348	3.254	50	10		EGCAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Br)c2)cc1	ZINC000000207166	452535151	/nfs/dbraw/zinc/53/51/51/452535151.db2.gz	PKODMDBLGBUNJJ-UHFFFAOYSA-N	-2	3	342.214	3.264	50	10		EGCAHL
O=c1cc2oc3cc([O-])c(O)cc3c(-c3ccccc3[O-])c-2cc1O	ZINC000100037549	219088931	/nfs/dbraw/zinc/08/89/31/219088931.db2.gz	GRWQEXZZWRVXDZ-UHFFFAOYSA-N	-2	3	336.299	3.387	50	10		EGCAHL
[O-]c1c(CN=c2nc(C3CCCC3)[n-]s2)ccc2cccnc21	ZINC000585139162	459828721	/nfs/dbraw/zinc/82/87/21/459828721.db2.gz	ABYKSYXHSGBULB-UHFFFAOYSA-N	-2	3	326.425	3.484	50	10		EGCAHL
CC(C)=CCc1cc2c([O-])c3c(=O)ccc(O)c-3oc2c(O)c1[O-]	ZINC000014763075	275868549	/nfs/dbraw/zinc/86/85/49/275868549.db2.gz	FPOOJYQXDQYQKU-UHFFFAOYSA-N	-2	3	328.320	3.277	50	10	endogenous	EGCAHL