smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=C2/NC(=O)[N-]C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000101377809	294910455	/nfs/dbraw/zinc/91/04/55/294910455.db2.gz	SMQIKOBDTSGHIX-QHHAFSJGSA-N	-2	0	279.208	0.489	40	5		CCBBRL
O=C([O-])CC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000001688343	347960922	/nfs/dbraw/zinc/96/09/22/347960922.db2.gz	OLOYABCTBQZHEX-SECBINFHSA-N	-2	0	296.235	0.643	40	5		CCBBRL
O=C([O-])c1ccc2[nH]c3nc(=O)[n-]c(=O)c-3nc2c1	ZINC000023528945	304255008	/nfs/dbraw/zinc/25/50/08/304255008.db2.gz	MIBMIIWPCRTMME-UHFFFAOYSA-N	-2	0	258.193	0.270	40	5		CCBBRL
CCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)[N-]C2=O)c1[O-]	ZINC000409045224	286556600	/nfs/dbraw/zinc/55/66/00/286556600.db2.gz	FYOIALPCHBYPLC-XBXARRHUSA-N	-2	0	293.235	0.879	40	5		CCBBRL
CCC(=O)N[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000035183105	172037044	/nfs/dbraw/zinc/03/70/44/172037044.db2.gz	SELRZHQFQYBPFA-MRVPVSSYSA-N	-2	0	282.252	0.822	40	5		CCBBRL
Cc1ncc([N+](=O)[O-])n1CCOP(=O)([O-])[O-]	ZINC000001855987	347963519	/nfs/dbraw/zinc/96/35/19/347963519.db2.gz	GFFOAZOYBIIJHI-UHFFFAOYSA-N	-2	0	251.135	0.209	40	5	in-man	CCBBRL
O=C([O-])c1cc([N+](=O)[O-])c(C(=O)[O-])c([N+](=O)[O-])c1	ZINC000001715573	304227616	/nfs/dbraw/zinc/22/76/16/304227616.db2.gz	DTFDTKLNTMAPQO-UHFFFAOYSA-N	-2	0	256.126	0.899	40	5		CCBBRL
COc1cc([N+](=O)[O-])cc(/C=C2\NC(=O)[N-]C2=O)c1[O-]	ZINC000100276308	349656857	/nfs/dbraw/zinc/65/68/57/349656857.db2.gz	OTQVLHHOICBIES-CLTKARDFSA-N	-2	0	279.208	0.489	40	5		CCBBRL
Cn1c(=O)cc([O-])c2ccc3c([O-])cc(=O)n(C)c3c21	ZINC000103990424	389079063	/nfs/dbraw/zinc/07/90/63/389079063.db2.gz	IDCWIVOLEBXZJT-UHFFFAOYSA-N	-2	0	272.260	0.802	40	5		CCBBRL
O=C([O-])c1cc([N+](=O)[O-])c(N2CCOCC2)cc1C(=O)[O-]	ZINC000004182532	304227497	/nfs/dbraw/zinc/22/74/97/304227497.db2.gz	VIWDRQPVRLNBCT-UHFFFAOYSA-N	-2	0	296.235	0.828	40	5		CCBBRL
O=C([O-])c1cc(C(=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000021983717	304223541	/nfs/dbraw/zinc/22/35/41/304223541.db2.gz	NKMLIOVOJOXDBU-UHFFFAOYSA-N	-2	0	256.126	0.899	40	5		CCBBRL
Cn1c(=O)cc([O-])c2c1ccc1c2c([O-])cc(=O)n1C	ZINC000006452624	170202342	/nfs/dbraw/zinc/20/23/42/170202342.db2.gz	VXSKPNMCDSIUAC-UHFFFAOYSA-N	-2	0	272.260	0.802	40	5		CCBBRL
O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000014982754	388789422	/nfs/dbraw/zinc/78/94/22/388789422.db2.gz	ITLQEAMJQIBMBN-UHFFFAOYSA-N	-2	0	264.171	0.455	40	5		CCBBRL
CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000016956992	348050925	/nfs/dbraw/zinc/05/09/25/348050925.db2.gz	UAEIJJIKQZVCDB-XVNBXDOJSA-N	-2	0	293.235	0.879	40	5		CCBBRL
CCOC(=O)c1ccc(P(=O)([O-])[O-])cc1[N+](=O)[O-]	ZINC000001870292	347963704	/nfs/dbraw/zinc/96/37/04/347963704.db2.gz	OTUGKEOBXPNFFM-UHFFFAOYSA-N	-2	0	275.153	0.575	40	5		CCBBRL
CC(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000071256923	176095786	/nfs/dbraw/zinc/09/57/86/176095786.db2.gz	MYWCKMXQJXDPQZ-QMMMGPOBSA-N	-2	0	268.225	0.432	40	5		CCBBRL
O=C([O-])c1cc(C(=O)[O-])c([N+](=O)[O-])c(C(=O)[O-])c1	ZINC000005567097	304223534	/nfs/dbraw/zinc/22/35/34/304223534.db2.gz	BOUYXKZEBJHJBT-UHFFFAOYSA-N	-3	0	255.138	0.689	40	5		CCBBRL
O=c1nc2[n-]c3cc([N+](=O)[O-])ccc3nc-2c(=O)[n-]1	ZINC000016431399	388790610	/nfs/dbraw/zinc/79/06/10/388790610.db2.gz	VVPARRRCPITIJR-UHFFFAOYSA-N	-2	0	259.181	0.480	40	5		CCBBRL
O=C([O-])c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000031333649	304227440	/nfs/dbraw/zinc/22/74/40/304227440.db2.gz	ULEVDAVOVJCFSJ-UHFFFAOYSA-N	-3	0	263.183	0.245	40	5		CCBBRL
O=C([O-])/C=C\C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1	ZINC000005006773	170054386	/nfs/dbraw/zinc/05/43/86/170054386.db2.gz	JRMQUDSCPXWMBC-ARJAWSKDSA-N	-2	0	252.182	0.880	40	5		CCBBRL
O=C([O-])CC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000008614349	170342846	/nfs/dbraw/zinc/34/28/46/170342846.db2.gz	OLOYABCTBQZHEX-VIFPVBQESA-N	-2	0	296.235	0.643	40	5		CCBBRL
CCC(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000035183104	172036736	/nfs/dbraw/zinc/03/67/36/172036736.db2.gz	SELRZHQFQYBPFA-QMMMGPOBSA-N	-2	0	282.252	0.822	40	5		CCBBRL
O=C1[N-]C(=O)/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])N1	ZINC000408721027	358110936	/nfs/dbraw/zinc/11/09/36/358110936.db2.gz	CPISCDRGGMAFKN-QHHAFSJGSA-N	-2	0	294.179	0.389	40	5		CCBBRL