smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCc1cc(N)c([N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000028254172	563052350	/nfs/dbraw/zinc/05/23/50/563052350.db2.gz	LBBWEFLRGNVFNF-UHFFFAOYSA-N	-1	3	431.456	3.187	1	5		IGBFHM
CCCc1cc(N)c([N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000028254172	563052351	/nfs/dbraw/zinc/05/23/51/563052351.db2.gz	LBBWEFLRGNVFNF-UHFFFAOYSA-N	-1	3	431.456	3.187	1	5		IGBFHM
C[NH+](C)CCCNC(=O)c1cc(-c2c([O-])cc([O-])cc2Oc2ccc([N+](=O)[O-])cc2)on1	ZINC000096939876	563200087	/nfs/dbraw/zinc/20/00/87/563200087.db2.gz	UTRPXRGUGHGDFL-UHFFFAOYSA-N	-1	3	442.428	3.135	1	5		IGBFHM
CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3[n-]2)c(=O)c2cc(F)c(N3CCNCC3)cc21	ZINC000043024856	563117439	/nfs/dbraw/zinc/11/74/39/563117439.db2.gz	XBJWVVVWTUHXPO-UHFFFAOYSA-N	-1	3	436.447	3.022	1	5		IGBFHM
O=C([O-])c1cn(C2CC2)c2cc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000040393935	563100276	/nfs/dbraw/zinc/10/02/76/563100276.db2.gz	QXZKFGHEAOOAIX-UHFFFAOYSA-N	-1	3	440.500	3.398	1	5		IGBFHM
COc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)C[C@H](CO)C5)C(=O)[N-]C2=O	ZINC000014945609	563015392	/nfs/dbraw/zinc/01/53/92/563015392.db2.gz	RQYXMLGQWRVIDF-LLVKDONJSA-N	-1	3	425.444	3.486	1	5		IGBFHM
Nc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2nc3c([n-]c(=S)[nH]c3=O)[nH]2)cc1	ZINC000017190705	563021534	/nfs/dbraw/zinc/02/15/34/563021534.db2.gz	KGOUFUXEYDIKOB-ZROIWOOFSA-N	-1	3	449.452	3.140	1	5		IGBFHM
O=C(Nn1c(=O)c2[n-]nc(-c3ccco3)c2nc1-c1cccc([N+](=O)[O-])c1)c1ccccc1	ZINC000049033436	563135947	/nfs/dbraw/zinc/13/59/47/563135947.db2.gz	IXZLNKOTEGXSGZ-UHFFFAOYSA-N	-1	3	442.391	3.339	1	5		IGBFHM
O=C(Nn1c(=O)c2n[n-]c(-c3ccco3)c2nc1-c1cccc([N+](=O)[O-])c1)c1ccccc1	ZINC000049033436	563135948	/nfs/dbraw/zinc/13/59/48/563135948.db2.gz	IXZLNKOTEGXSGZ-UHFFFAOYSA-N	-1	3	442.391	3.339	1	5		IGBFHM
COc1ccc([N-]S(=O)(=O)c2ccc(-n3nnc4ccccc43)c([N+](=O)[O-])c2)cc1	ZINC000008670512	562960697	/nfs/dbraw/zinc/96/06/97/562960697.db2.gz	KYFGUOHLJMZVNX-UHFFFAOYSA-N	-1	3	425.426	3.138	3	5	aggregator	IGBFHM
NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3[O-])nc2c1	ZINC000014953787	563015733	/nfs/dbraw/zinc/01/57/33/563015733.db2.gz	RQCZRRWVWILIAI-UHFFFAOYSA-N	-1	3	431.408	3.422	1	5		IGBFHM
NC(=[NH2+])c1ccc2nc(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3[O-])[nH]c2c1	ZINC000014953787	563015734	/nfs/dbraw/zinc/01/57/34/563015734.db2.gz	RQCZRRWVWILIAI-UHFFFAOYSA-N	-1	3	431.408	3.422	1	5		IGBFHM
O=C1CC2(CCCC2)Oc2cc(OC[C@@H](O)CNc3ccc([N+](=O)[O-])cc3[O-])ccc21	ZINC000095589768	563189680	/nfs/dbraw/zinc/18/96/80/563189680.db2.gz	HPZFKSYYBYDUCE-HNNXBMFYSA-N	-1	3	428.441	3.430	1	5		IGBFHM
CCn1cc2c(n1)nc([N-]C(=O)Nc1ccc([N+](=O)[O-])cc1)n1nc(-c3ccco3)nc21	ZINC000013472337	562987905	/nfs/dbraw/zinc/98/79/05/562987905.db2.gz	ITAQPDVKHQKIHR-UHFFFAOYSA-N	-1	3	433.388	3.306	1	5		IGBFHM
O=C1CC2(CCCC2)Oc2cc(OC[C@H](O)CNc3ccc([N+](=O)[O-])cc3[O-])ccc21	ZINC000095589769	563189688	/nfs/dbraw/zinc/18/96/88/563189688.db2.gz	HPZFKSYYBYDUCE-OAHLLOKOSA-N	-1	3	428.441	3.430	1	5		IGBFHM
CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[n-]c(=O)n2Cc1ccccc1	ZINC000003315922	562934154	/nfs/dbraw/zinc/93/41/54/562934154.db2.gz	ZLXXXIQHELMHCG-UHFFFAOYSA-N	-1	3	446.419	3.297	3	5		IGBFHM
COc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)C[C@@H](CO)C5)C(=O)[N-]C2=O	ZINC000014945608	563015389	/nfs/dbraw/zinc/01/53/89/563015389.db2.gz	RQYXMLGQWRVIDF-NSHDSACASA-N	-1	3	425.444	3.486	1	5		IGBFHM
COc1cc2n(C)c3cc(N4CCN(c5ccccc5)CC4)c(N)cc3c([O-])c-2c(=O)c1	ZINC000040950311	563113786	/nfs/dbraw/zinc/11/37/86/563113786.db2.gz	YKOPRSJFJDKETD-UHFFFAOYSA-N	-1	3	430.508	3.315	1	5		IGBFHM
COc1cc([O-])c2c(c1)n(C)c1cc(N3CCN(c4ccccc4)CC3)c(N)cc1c2=O	ZINC000040950311	563113788	/nfs/dbraw/zinc/11/37/88/563113788.db2.gz	YKOPRSJFJDKETD-UHFFFAOYSA-N	-1	3	430.508	3.315	1	5		IGBFHM