smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(OC[C@H](O)Cn2c(NN=Cc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000048523172	524973239	/nfs/dbraw/zinc/97/32/39/524973239.db2.gz	PYFCSWYUEDBLJX-BHVZIVLHSA-N	0	1	480.481	1.023	10	30		JDEEMN
O=C(N1CCCN(C(=O)C(F)(F)F)CCN(C(=O)C(F)(F)F)CCCNCC1)C(F)(F)F	ZINC000072400597	569703676	/nfs/dbraw/zinc/70/36/76/569703676.db2.gz	YAJIMXYFYCOBMX-UHFFFAOYSA-N	0	1	488.351	1.543	10	30	in-vitro	JDEEMN
Cc1ccnc(NS(=O)(=O)c2ccc(NC3=CC(=O)C(=NNC(=N)N)c4ccccc43)cc2)n1	ZINC000106417496	569854187	/nfs/dbraw/zinc/85/41/87/569854187.db2.gz	INJGAFYTGQKNKA-VFCFBJKWSA-N	0	1	476.522	1.809	10	30		JDEEMN
COc1ccc(OC[C@@H](O)Cn2c(NN=Cc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000048523170	524968056	/nfs/dbraw/zinc/96/80/56/524968056.db2.gz	PYFCSWYUEDBLJX-PGRIZOJTSA-N	0	1	480.481	1.023	10	30		JDEEMN
C[N@@H+](C/C=C/C#CC(C)(C)CO[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O)Cc1cccc2ccccc21	ZINC000044020931	522404101	/nfs/dbraw/zinc/40/41/01/522404101.db2.gz	XWKOYVRIRYSRSH-DSRSGAICSA-N	0	1	483.561	1.766	10	30	in-vitro	JDEEMN
Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)c(=O)n(C)c1=O	ZINC000009885055	527145119	/nfs/dbraw/zinc/14/51/19/527145119.db2.gz	INNQYYROVOARQQ-UFFVCSGVSA-N	0	1	492.901	1.892	10	30		JDEEMN
C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)c([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)ccc1C2=O	ZINC000005760159	562934807	/nfs/dbraw/zinc/93/48/07/562934807.db2.gz	NYJGMJFBEVSQNN-CNRHASOASA-N	0	1	457.479	1.312	10	30	in-vitro	JDEEMN