smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000033317969	526090794	/nfs/dbraw/zinc/09/07/94/526090794.db2.gz	WJXDVSAQHFNZNH-ODLFYWEKSA-N	-2	0	479.945	5.117	10	10		JKCERL
CC(C)=CCc1c(=O)cc2oc3c(CC=C(C)C)c([O-])c(O)c(CC=C(C)C)c3c(O)c-2c1[O-]	ZINC000013108877	556306769	/nfs/dbraw/zinc/30/67/69/556306769.db2.gz	WVJYEKGQSBGNRP-UHFFFAOYSA-N	-2	0	464.558	6.295	10	10	endogenous,in-man	JKCERL
CC(C)=CCCC(C)=CCc1c([O-])c(O)c2oc3cc(O)cc(=O)c-3c([O-])c2c1CC=C(C)C	ZINC000038910211	560081683	/nfs/dbraw/zinc/08/16/83/560081683.db2.gz	BRKFTRQHPIQVNO-LICLKQGHSA-N	-2	0	464.558	6.513	10	10	biogenic,in-vitro	JKCERL
CC(C)=CCc1c([O-])c(O)c(CC=C(C)C)c2c([O-])c3c(=O)c4c(cc-3oc12)OC(C)(C)C=C4	ZINC000043016594	519444134	/nfs/dbraw/zinc/44/41/34/519444134.db2.gz	RSIYYKNXUHFPPG-UHFFFAOYSA-N	-2	0	462.542	6.265	10	10	biogenic	JKCERL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(Br)c3)C2=O)cc1Cl	ZINC000002818868	554363951	/nfs/dbraw/zinc/36/39/51/554363951.db2.gz	BCDFGPXOOWLOFN-NYYWCZLTSA-N	-2	0	470.106	5.277	10	10		JKCERL
O=C(c1nc2ccccc2s1)c1cc(C(=O)c2ccc(Oc3ccccc3)cc2)c([O-])c(O)c1[O-]	ZINC000029136330	563098184	/nfs/dbraw/zinc/09/81/84/563098184.db2.gz	CYBLECRKSFPWGB-UHFFFAOYSA-N	-2	0	483.501	5.667	10	10		JKCERL
O=C([O-])c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4cccc(Br)c4)C3=O)o2)cc1	ZINC000020436916	526359672	/nfs/dbraw/zinc/35/96/72/526359672.db2.gz	YFFMOYQMVIRFAU-BOPFTXTBSA-N	-2	0	497.326	5.079	10	10		JKCERL
Cc1c(C(=O)[O-])cccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)o1	ZINC000033309107	525665926	/nfs/dbraw/zinc/66/59/26/525665926.db2.gz	WUZLVPHFLNWZLX-GDNBJRDFSA-N	-2	0	485.279	5.767	10	10		JKCERL
O=C([O-])C1=CC(=NNc2ccc(-c3ccc(NN=C4C=CC(=O)C(C(=O)[O-])=C4)cc3)cc2)C=CC1=O	ZINC000012403124	526342824	/nfs/dbraw/zinc/34/28/24/526342824.db2.gz	XFFSCOOTVXBLCK-QAVVBOBSSA-N	-2	0	482.452	6.992	10	10	in-vivo	JKCERL
O=C([O-])c1cccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccc5ccccc5c4)C3=O)o2)c1	ZINC000033343082	526387496	/nfs/dbraw/zinc/38/74/96/526387496.db2.gz	VWDIIIMGFDBBMR-STZFKDTASA-N	-2	0	468.490	5.470	10	10		JKCERL
O=C([O-])c1ccccc1-c1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)o1	ZINC000033321874	526395785	/nfs/dbraw/zinc/39/57/85/526395785.db2.gz	OSMZAPSTSBMZLK-BOPFTXTBSA-N	-2	0	497.326	5.079	10	10		JKCERL
Cc1ccc(COc2cccc(C=C3SC(Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)=NC3=O)c2)cc1	ZINC000039869918	569812211	/nfs/dbraw/zinc/81/22/11/569812211.db2.gz	FWWVAJMAEVYCFP-YVNNLAQVSA-N	-2	0	488.521	5.053	10	10		JKCERL
CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O	ZINC000033301284	521853769	/nfs/dbraw/zinc/85/37/69/521853769.db2.gz	VTKVTNMCYFDSLS-ATVHPVEESA-N	-2	0	464.861	5.367	10	10		JKCERL
O=C([O-])c1ccccc1N=Nc1c(O)c2cc(Nc3ccccc3)ccc2cc1S(=O)(=O)[O-]	ZINC000103665053	569836947	/nfs/dbraw/zinc/83/69/47/569836947.db2.gz	WAMNFLXJMSWFES-OCEACIFDSA-N	-2	0	463.471	5.649	10	10		JKCERL
CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4)c3C)C(=O)[N-]C2=S)cc1	ZINC000020192379	555693380	/nfs/dbraw/zinc/69/33/80/555693380.db2.gz	WOAMSQSMAVGJQT-HMAPJEAMSA-N	-2	0	473.554	5.026	10	10		JKCERL