smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c2ccccc2c([C@H](N)C(=O)[O-])c2ccccc12	ZINC000072196831	176339227	/nfs/dbraw/zinc/33/92/27/176339227.db2.gz	QEXRSARWHMFKSF-INIZCTEOSA-N	-1	3	265.312	3.386	40	5		CGBBHM
O=[N+]([O-])c1ccc2oc(-c3cccc([O-])c3)nc2c1	ZINC000000911818	280371717	/nfs/dbraw/zinc/37/17/17/280371717.db2.gz	UCTFKBGKVAFVLT-UHFFFAOYSA-N	-1	3	256.217	3.109	40	5		CGBBHM
O=c1c([O-])c(-c2ccc([N+](=O)[O-])cc2)oc2ccccc21	ZINC000003187626	368495775	/nfs/dbraw/zinc/49/57/75/368495775.db2.gz	YECFKQSYRZNFMD-UHFFFAOYSA-N	-1	3	283.239	3.074	40	5		CGBBHM
Cc1noc([N-]C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1C	ZINC000001751425	391913698	/nfs/dbraw/zinc/91/36/98/391913698.db2.gz	LXELYMZPYHXJCQ-UHFFFAOYSA-N	-1	3	290.279	3.152	40	5		CGBBHM
Cc1c2ccccc2c([C@@H](N)C(=O)[O-])c2ccccc12	ZINC000199809060	376124404	/nfs/dbraw/zinc/12/44/04/376124404.db2.gz	QEXRSARWHMFKSF-MRXNPFEDSA-N	-1	3	265.312	3.386	40	5		CGBBHM
N[C@H](C(=O)[O-])c1c2ccccc2cc2ccccc21	ZINC000072196676	176338669	/nfs/dbraw/zinc/33/86/69/176338669.db2.gz	IINMAOAZNKNHNK-HNNXBMFYSA-N	-1	3	251.285	3.077	40	5		CGBBHM
O=[N+]([O-])c1ccc(-c2noc(-c3ccccc3[O-])n2)cc1	ZINC000005898980	170152166	/nfs/dbraw/zinc/15/21/66/170152166.db2.gz	YHSDQSNJVVICQU-UHFFFAOYSA-N	-1	3	283.243	3.017	40	5		CGBBHM
O=C(Nc1ccccc1[O-])c1coc2ccc([N+](=O)[O-])cc12	ZINC000408965917	380024909	/nfs/dbraw/zinc/02/49/09/380024909.db2.gz	JXWQUDQWVIWTGO-UHFFFAOYSA-N	-1	3	298.254	3.299	40	5		CGBBHM
N[C@@H](C(=O)[O-])c1c2ccccc2cc2ccccc21	ZINC000199810943	376124067	/nfs/dbraw/zinc/12/40/67/376124067.db2.gz	IINMAOAZNKNHNK-OAHLLOKOSA-N	-1	3	251.285	3.077	40	5		CGBBHM
Cc1ccc(Sc2nnc(C(F)F)[n-]2)c([N+](=O)[O-])c1	ZINC000216903974	376168479	/nfs/dbraw/zinc/16/84/79/376168479.db2.gz	LRSKMENAGBJANP-UHFFFAOYSA-N	-1	3	286.263	3.110	40	5		CGBBHM
Cc1ccc(Sc2nc(C(F)F)n[n-]2)c([N+](=O)[O-])c1	ZINC000216903974	376168483	/nfs/dbraw/zinc/16/84/83/376168483.db2.gz	LRSKMENAGBJANP-UHFFFAOYSA-N	-1	3	286.263	3.110	40	5		CGBBHM
Cc1cc([N+](=O)[O-])ccc1Sc1nnc(C(F)F)[n-]1	ZINC000216903405	376168657	/nfs/dbraw/zinc/16/86/57/376168657.db2.gz	WGIQKJOMKUJHPY-UHFFFAOYSA-N	-1	3	286.263	3.110	40	5		CGBBHM
Cc1cc([N+](=O)[O-])ccc1Sc1nc(C(F)F)n[n-]1	ZINC000216903405	376168661	/nfs/dbraw/zinc/16/86/61/376168661.db2.gz	WGIQKJOMKUJHPY-UHFFFAOYSA-N	-1	3	286.263	3.110	40	5		CGBBHM
Cc1cc([N+](=O)[O-])ccc1Sc1n[n-]c(C(F)F)n1	ZINC000216903405	376168665	/nfs/dbraw/zinc/16/86/65/376168665.db2.gz	WGIQKJOMKUJHPY-UHFFFAOYSA-N	-1	3	286.263	3.110	40	5		CGBBHM
O=C(Sc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1ccccc1	ZINC000409391635	380029805	/nfs/dbraw/zinc/02/98/05/380029805.db2.gz	KITBTXHOSRTWRD-UHFFFAOYSA-N	-1	3	299.311	3.404	40	5		CGBBHM
O=C(Sc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1ccccc1	ZINC000409391635	380029810	/nfs/dbraw/zinc/02/98/10/380029810.db2.gz	KITBTXHOSRTWRD-UHFFFAOYSA-N	-1	3	299.311	3.404	40	5		CGBBHM
COc1c2c3c(cc4ccccc4c3c([O-])c1OC)NC2=O	ZINC000014779271	277365522	/nfs/dbraw/zinc/36/55/22/277365522.db2.gz	PHKYZFGDNGACRM-UHFFFAOYSA-N	-1	3	295.294	3.282	40	5	endogenous,in-man	CGBBHM
COC(=O)c1cc(C)sc1[N-]c1ccccc1[N+](=O)[O-]	ZINC000022008740	171348860	/nfs/dbraw/zinc/34/88/60/171348860.db2.gz	ATSANGLCFQGIMM-UHFFFAOYSA-N	-1	3	292.316	3.495	40	5		CGBBHM
O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1cccnc1Cl	ZINC000014258300	368679420	/nfs/dbraw/zinc/67/94/20/368679420.db2.gz	VRORZFHEWVYDAI-UHFFFAOYSA-N	-1	3	295.657	3.035	40	5		CGBBHM