smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(-c2cc(-c3cc(Br)ccc3[O-])[n-]c(=O)c2C#N)s1	ZINC000063539353	205186274	/nfs/dbraw/zinc/18/62/74/205186274.db2.gz	JRLSUZIPUYDUKX-UHFFFAOYSA-N	-2	3	387.258	4.831	1	30		GJEFHL
C=CC(C)(C)c1c([O-])c2c([O-])c3cc(CC=C(C)C)c([O-])c(O)c3oc-2cc1=O	ZINC000013412027	560216592	/nfs/dbraw/zinc/21/65/92/560216592.db2.gz	HSGGSJBRVQFVGH-UHFFFAOYSA-N	-3	3	396.439	4.741	1	30	biogenic,in-vitro	GJEFHL
C=CC(C)(C)c1c([O-])c2c([O-])c3c(CC=C(C)C)cc([O-])c(O)c3oc-2cc1=O	ZINC000013312346	560214237	/nfs/dbraw/zinc/21/42/37/560214237.db2.gz	IXUNODGMZUQIQP-UHFFFAOYSA-N	-3	3	396.439	4.741	1	30	biogenic,in-vitro	GJEFHL
C=CC(C)(C)c1c([O-])c2c([O-])c3ccc([O-])c(O)c3oc-2c(CC=C(C)C)c1=O	ZINC000005849308	209190852	/nfs/dbraw/zinc/19/08/52/209190852.db2.gz	INSDJDFCZJWKAI-UHFFFAOYSA-N	-3	3	396.439	4.741	1	30	in-vitro	GJEFHL
C=CC(C)(C)c1c2oc3c(O)c([O-])ccc3c([O-])c-2c([O-])c(CC=C(C)C)c1=O	ZINC000015256039	209165940	/nfs/dbraw/zinc/16/59/40/209165940.db2.gz	SHKQTNVZRNUENO-UHFFFAOYSA-N	-3	3	396.439	4.741	3	30	biogenic,in-vitro	GJEFHL
CC(C)(C)C1CSC(c2ccc(C#CCCP(=O)([O-])[O-])cc2)SC1	ZINC000026580308	209178081	/nfs/dbraw/zinc/17/80/81/209178081.db2.gz	MBZNSAJBODIJCK-UHFFFAOYSA-N	-2	3	384.503	4.747	1	30		GJEFHL
C=CCc1cc(-c2n[nH]c(=S)[n-]2)ccc1NN=Nc1ccc(C(=O)[O-])cc1	ZINC000006040693	209141508	/nfs/dbraw/zinc/14/15/08/209141508.db2.gz	QXDJHBQAKYTEPG-UHFFFAOYSA-N	-2	3	380.433	4.672	1	30		GJEFHL
C=CC(C)(C)c1cc(O)c(=O)c2c([O-])c3cc4c(c([O-])c3oc1-2)OC(C)(C)C=C4	ZINC000014718269	291139546	/nfs/dbraw/zinc/13/95/46/291139546.db2.gz	CDLSCSXOZKFNDL-UHFFFAOYSA-N	-2	3	394.423	4.711	1	30	biogenic,in-vitro	GJEFHL
Cc1ccc(C)c(-c2cc(-c3cc(Br)ccc3[O-])[n-]c(=O)c2C#N)c1	ZINC000028821554	204880903	/nfs/dbraw/zinc/88/09/03/204880903.db2.gz	XTBKZJJSYXEQSS-UHFFFAOYSA-N	-2	3	395.256	4.666	1	30		GJEFHL
C=C(C)[C@H]1C[C@H](c2c([O-])c3c([O-])c4ccc([O-])c(O)c4oc-3cc2=O)C(C)(C)C1	ZINC000014638114	212116399	/nfs/dbraw/zinc/11/63/99/212116399.db2.gz	LYMUFMGSOHLCHO-WCQYABFASA-N	-3	3	396.439	4.865	1	30	in-vitro	GJEFHL
CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc([O-])c3c(=O)c21	ZINC000014768083	291139961	/nfs/dbraw/zinc/13/99/61/291139961.db2.gz	GFDXATISPULODR-UHFFFAOYSA-N	-2	3	396.439	4.636	1	30	biogenic,in-vitro	GJEFHL
C=CC(C)(C)c1c([O-])c2c([O-])c3c(cc([O-])c(O)c3CC=C(C)C)oc-2cc1=O	ZINC000028962515	212109471	/nfs/dbraw/zinc/10/94/71/212109471.db2.gz	UVBQFJQAVCIWKR-UHFFFAOYSA-N	-3	3	396.439	4.741	1	30		GJEFHL
C=CC(C)(C)c1c([O-])c2c([O-])c3cc(O)c([O-])cc3oc-2c(CC=C(C)C)c1=O	ZINC000005849303	206261946	/nfs/dbraw/zinc/26/19/46/206261946.db2.gz	QFYDCUMYVXSZFJ-UHFFFAOYSA-N	-3	3	396.439	4.741	1	30	in-vitro	GJEFHL
C=CC(C)(C)c1c([O-])c2c([O-])c3cc(O)c4c(c3oc-2cc1=O)C=CC(C)(C)O4	ZINC000028707617	206254734	/nfs/dbraw/zinc/25/47/34/206254734.db2.gz	DKKSZAXBHZPWMV-UHFFFAOYSA-N	-2	3	394.423	4.711	1	30		GJEFHL