smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc(Cl)c(/C=C/c2ccc3cccc([O-])c3n2)c1	ZINC000004954120	563993216	/nfs/dbraw/zinc/99/32/16/563993216.db2.gz	WRFZCPCOOZKXHQ-FNORWQNLSA-N	-1	3	326.739	4.672	50	5		EJBAHM
O=[N+]([O-])c1ccc([N-]c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1	ZINC000005670920	564017639	/nfs/dbraw/zinc/01/76/39/564017639.db2.gz	NGVSXJFWLUXJME-UHFFFAOYSA-N	-1	3	328.111	4.553	50	5		EJBAHM
CC(C)n1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1cccnc1	ZINC000096115992	564145414	/nfs/dbraw/zinc/14/54/14/564145414.db2.gz	BSJBMVHSGOBZTI-UHFFFAOYSA-N	-1	3	344.374	4.679	50	5	biogenic	EJBAHM
O=C([N-]c1ccccc1[N+](=O)[O-])c1ccc(-c2ccccc2Cl)o1	ZINC000004542682	210218019	/nfs/dbraw/zinc/21/80/19/210218019.db2.gz	PHHMKDBHHLJULZ-UHFFFAOYSA-N	-1	3	342.738	4.761	50	5		EJBAHM
O=C([N-]c1ccccc1[N+](=O)[O-])c1sc2ccccc2c1Cl	ZINC000004473807	210197313	/nfs/dbraw/zinc/19/73/13/210197313.db2.gz	LMHRXJUIZNTCCD-UHFFFAOYSA-N	-1	3	332.768	4.715	50	5		EJBAHM
O=C(Nc1cccc(Cl)c1)c1cnc2c3ccccc3ccc2c1[O-]	ZINC000000151912	563987422	/nfs/dbraw/zinc/98/74/22/563987422.db2.gz	NSVYYIXMGMBQOX-UHFFFAOYSA-N	-1	3	348.789	4.587	50	5		EJBAHM
O=c1c(-c2ccccc2)c([O-])cc2c3ccccc3c3ccccc3n12	ZINC000006557695	563572438	/nfs/dbraw/zinc/57/24/38/563572438.db2.gz	BGTVBUJMADCTMX-UHFFFAOYSA-N	-1	3	337.378	4.979	50	5		EJBAHM
O=[N+]([O-])c1cc(/C=C/c2ccc3cccc([O-])c3n2)ccc1Cl	ZINC000004755380	563973127	/nfs/dbraw/zinc/97/31/27/563973127.db2.gz	LBARMIVCAAWUMK-QPJJXVBHSA-N	-1	3	326.739	4.672	50	5		EJBAHM
CC(C)c1ccc2nc([N-]C(=O)c3ccc([N+](=O)[O-])s3)sc2c1	ZINC000004348393	563663097	/nfs/dbraw/zinc/66/30/97/563663097.db2.gz	AOEJREYYLDTOGN-UHFFFAOYSA-N	-1	3	347.421	4.642	50	5		EJBAHM
Cc1ccc([N-]C(=O)c2ccc(-c3ccccc3F)o2)c([N+](=O)[O-])c1	ZINC000005234669	564001386	/nfs/dbraw/zinc/00/13/86/564001386.db2.gz	XZHHLHDJWCKWGE-UHFFFAOYSA-N	-1	3	340.310	4.555	50	5		EJBAHM
CC(C)n1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1ccco1	ZINC000096115283	564145441	/nfs/dbraw/zinc/14/54/41/564145441.db2.gz	QWERGWWWVAJLNY-UHFFFAOYSA-N	-1	3	333.347	4.877	50	5	biogenic	EJBAHM
O=c1cc(OC/C=C/c2ccccc2)cc2oc3ccccc3c([O-])c1-2	ZINC000008516108	564165545	/nfs/dbraw/zinc/16/55/45/564165545.db2.gz	KXJYFKGWYXKESA-RMKNXTFCSA-N	-1	3	344.366	4.744	50	5	biogenic	EJBAHM
O=c1c2ccccc2oc2cc(OC/C=C/c3ccccc3)cc([O-])c12	ZINC000008516108	564165546	/nfs/dbraw/zinc/16/55/46/564165546.db2.gz	KXJYFKGWYXKESA-RMKNXTFCSA-N	-1	3	344.366	4.744	50	5	biogenic	EJBAHM
[O-]c1cc(O)ccc1-c1nc2ccc3ccccc3c2c2c1CCC2	ZINC000001506214	564074741	/nfs/dbraw/zinc/07/47/41/564074741.db2.gz	NBKDZHMKLVUYCC-UHFFFAOYSA-N	-1	3	327.383	4.955	50	5		EJBAHM
C=Cc1ccc(COc2cc(=O)c3c([O-])c4ccccc4oc-3c2)cc1	ZINC000006905144	564101102	/nfs/dbraw/zinc/10/11/02/564101102.db2.gz	LEMGDXVLBAMAFN-UHFFFAOYSA-N	-1	3	344.366	4.874	50	5	biogenic	EJBAHM
C=Cc1ccc(COc2cc([O-])c3c(=O)c4ccccc4oc3c2)cc1	ZINC000006905144	564101103	/nfs/dbraw/zinc/10/11/03/564101103.db2.gz	LEMGDXVLBAMAFN-UHFFFAOYSA-N	-1	3	344.366	4.874	50	5	biogenic	EJBAHM