smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc2cc([O-])c(O)cc2s1	162698	342930183	/nfs/dbraw/zinc/93/01/83/342930183.db2.gz	SCVRMYXQAOKGMU-UHFFFAOYSA-N	-1	3	181.216	2.016	50	10		AECAHM
Cc1nc2cc(O)c([O-])cc2s1	162698	342930184	/nfs/dbraw/zinc/93/01/84/342930184.db2.gz	SCVRMYXQAOKGMU-UHFFFAOYSA-N	-1	3	181.216	2.016	50	10		AECAHM
CC(C)(C)c1cc(O)c([O-])c(C=O)c1	71195835	166383458	/nfs/dbraw/zinc/38/34/58/166383458.db2.gz	FHJIPNLUGZUVFT-UHFFFAOYSA-N	-1	3	194.230	2.208	50	10	in-vitro	AECAHM
CCOC(=O)C(=C[O-])c1ccccc1	100097754	167318521	/nfs/dbraw/zinc/31/85/21/167318521.db2.gz	ZQCUSIHDKTWLTA-CSKARUKUSA-N	-1	3	192.214	2.149	50	10		AECAHM
CCOC(=O)C(=C[O-])c1ccccc1	100097752	167318810	/nfs/dbraw/zinc/31/88/10/167318810.db2.gz	ZQCUSIHDKTWLTA-NTMALXAHSA-N	-1	3	192.214	2.149	50	10		AECAHM
[O-]c1c(O)cccc1C(F)(F)F	3646511	171009664	/nfs/dbraw/zinc/00/96/64/171009664.db2.gz	QNQKVMUAFHMBTP-UHFFFAOYSA-N	-1	3	178.109	2.117	50	10		AECAHM
[O-]c1cc(Cl)c(Cl)cc1O	28147	351267886	/nfs/dbraw/zinc/26/78/86/351267886.db2.gz	ACCHWUWBKYGKNM-UHFFFAOYSA-N	-1	3	179.002	2.405	50	10	in-vitro	AECAHM
O=N[N-]c1ccc([N+](=O)[O-])cc1	8656046	351357566	/nfs/dbraw/zinc/35/75/66/351357566.db2.gz	HQGVXHBMWFDENZ-UHFFFAOYSA-N	-1	3	167.124	2.068	50	10		AECAHM
[N-]=[N+]=NCCC[C@@H]1CCC(=O)C=C1[O-]	100013472	351686751	/nfs/dbraw/zinc/68/67/51/351686751.db2.gz	GQYUHTIXSZXDBD-SSDOTTSWSA-N	-1	3	195.222	2.015	50	10	in-vitro	AECAHM
[N-]=[N+]=NCCC[C@@H]1CCC([O-])=CC1=O	100013472	351686759	/nfs/dbraw/zinc/68/67/59/351686759.db2.gz	GQYUHTIXSZXDBD-SSDOTTSWSA-N	-1	3	195.222	2.015	50	10	in-vitro	AECAHM
[N-]=[N+]=NCCC[C@H]1CCC(=O)C=C1[O-]	100013475	351686854	/nfs/dbraw/zinc/68/68/54/351686854.db2.gz	GQYUHTIXSZXDBD-ZETCQYMHSA-N	-1	3	195.222	2.015	50	10	in-vitro	AECAHM
[N-]=[N+]=NCCC[C@H]1CCC([O-])=CC1=O	100013475	351686857	/nfs/dbraw/zinc/68/68/57/351686857.db2.gz	GQYUHTIXSZXDBD-ZETCQYMHSA-N	-1	3	195.222	2.015	50	10	in-vitro	AECAHM
[N-]=[N+]=NC=C([O-])c1cccc(F)c1	103648026	351708645	/nfs/dbraw/zinc/70/86/45/351708645.db2.gz	FINVHPDIWMTLSD-UHFFFAOYSA-N	-1	3	179.154	2.319	50	10		AECAHM
[O-]c1csc(C(F)(F)F)c1	100009439	371659161	/nfs/dbraw/zinc/65/91/61/371659161.db2.gz	JFSLKQBFXHGCHW-UHFFFAOYSA-N	-1	3	168.139	2.473	50	10	in-vitro	AECAHM