smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CN1C(=O)C(=Cc2ccc(-c3nnn[n-]3)o2)SC1=S	ZINC000823387443	587719339	/nfs/dbraw/zinc/71/93/39/587719339.db2.gz	KBUVQUAQSDVMDA-CLTKARDFSA-N	-2	1	337.342	0.746	20	10		ECCDML
O=C([O-])CN1C(=O)C(=Cc2ccc(-c3nn[n-]n3)o2)SC1=S	ZINC000823387443	587719341	/nfs/dbraw/zinc/71/93/41/587719341.db2.gz	KBUVQUAQSDVMDA-CLTKARDFSA-N	-2	1	337.342	0.746	20	10		ECCDML
O=C1NC(=O)C2(CN(Cc3cccc(Br)c3O)C2)N1	ZINC000897907275	586381405	/nfs/dbraw/zinc/38/14/05/586381405.db2.gz	VHTRWRBGTAEADV-UHFFFAOYSA-N	-2	1	326.150	0.549	20	10		ECCDML
CO[N-]C(=O)CNC(=O)NCc1cccc(Br)c1[O-]	ZINC000927213346	611592322	/nfs/dbraw/zinc/59/23/22/611592322.db2.gz	BNPZAZSSRPPHSU-UHFFFAOYSA-N	-2	1	332.154	0.632	20	10		ECCDML
CC(=O)c1cc(Cl)cc(CN2CCN(C(=O)C(=O)[O-])CC2)c1[O-]	ZINC000844242954	589104708	/nfs/dbraw/zinc/10/47/08/589104708.db2.gz	VXCWIMVYGKLVSL-UHFFFAOYSA-N	-2	1	340.763	0.977	20	10		ECCDML
O=C(NCc1cccc(Br)c1[O-])c1n[nH]c(=O)[n-]c1=O	ZINC000765727829	579073004	/nfs/dbraw/zinc/07/30/04/579073004.db2.gz	PNBAZAMIGZOEDN-UHFFFAOYSA-N	-2	1	341.121	0.681	20	10		ECCDML
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)c[nH]1	ZINC000751189678	579364318	/nfs/dbraw/zinc/36/43/18/579364318.db2.gz	PEFZXTAWFFHJNW-UHFFFAOYSA-N	-3	1	326.286	0.918	20	10		ECCDML
Cn1cc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])cc1C(N)=O	ZINC000320765922	749042697	/nfs/dbraw/zinc/04/26/97/749042697.db2.gz	GQPKMCAXDGQHPB-UHFFFAOYSA-N	-2	1	339.329	0.329	20	10		ECCDML
Cn1cc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000757659665	579463126	/nfs/dbraw/zinc/46/31/26/579463126.db2.gz	ZEUVHRVINVZVNO-UHFFFAOYSA-N	-3	1	340.313	0.928	20	10		ECCDML
O=C(NCCO)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-]	ZINC000768921392	579134884	/nfs/dbraw/zinc/13/48/84/579134884.db2.gz	RDPYHNCKBJEQSR-UHFFFAOYSA-N	-2	1	342.398	0.977	20	10		ECCDML
Cc1nn2c([n-]nc2SCC(=O)c2ccc([O-])c(O)c2)nc1=O	ZINC000734235340	578354909	/nfs/dbraw/zinc/35/49/09/578354909.db2.gz	LIAFAKLVAYJOMG-UHFFFAOYSA-N	-2	1	333.329	0.507	20	10		ECCDML
NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])cc1	ZINC000320853645	749324802	/nfs/dbraw/zinc/32/48/02/749324802.db2.gz	UCLHWCUKBHFVJG-UHFFFAOYSA-N	-2	1	336.325	0.990	20	10		ECCDML
O=C([O-])CN1C(=O)C(=Cc2ccc(-c3nnn[n-]3)o2)SC1=S	ZINC000823387444	587719322	/nfs/dbraw/zinc/71/93/22/587719322.db2.gz	KBUVQUAQSDVMDA-XVNBXDOJSA-N	-2	1	337.342	0.746	20	10		ECCDML
O=C([O-])CN1C(=O)C(=Cc2ccc(-c3nn[n-]n3)o2)SC1=S	ZINC000823387444	587719324	/nfs/dbraw/zinc/71/93/24/587719324.db2.gz	KBUVQUAQSDVMDA-XVNBXDOJSA-N	-2	1	337.342	0.746	20	10		ECCDML
Cn1cc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1C(N)=O	ZINC000320175136	746271776	/nfs/dbraw/zinc/27/17/76/746271776.db2.gz	NHZOQQADFNVXKI-UHFFFAOYSA-N	-2	1	339.329	0.329	20	10		ECCDML
COC(=O)CCS(=O)(=O)[N-]c1cc(F)c([O-])cc1C(=O)OC	ZINC000830161265	588363194	/nfs/dbraw/zinc/36/31/94/588363194.db2.gz	OQJHFOJPMWRGBV-UHFFFAOYSA-N	-2	1	335.309	0.623	20	10		ECCDML