smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)N2CCOC[C@H]12	ZINC000093885305	349556883	/nfs/dbraw/zinc/55/68/83/349556883.db2.gz	CNQWULYIFHQURD-KOLCDFICSA-N	0	2	279.252	0.130	10	10		CCCELN
CC(=O)NC(NC(C)=O)c1cc([N+](=O)[O-])ccc1O	ZINC000012364226	388782245	/nfs/dbraw/zinc/78/22/45/388782245.db2.gz	MRSZDQVGYOYOAJ-UHFFFAOYSA-N	0	2	267.241	0.571	10	10		CCCELN
C[C@@H](C(=O)[O-])[N@H+](CC(N)=O)Cc1ccc(N)cc1	ZINC000043629645	175082545	/nfs/dbraw/zinc/08/25/45/175082545.db2.gz	MMCFTOMCUCXUMZ-QMMMGPOBSA-N	0	2	251.286	0.029	10	10		CCCELN
C[C@@H](C(=O)[O-])[N@@H+](CC(N)=O)Cc1ccc(N)cc1	ZINC000043629645	175082547	/nfs/dbraw/zinc/08/25/47/175082547.db2.gz	MMCFTOMCUCXUMZ-QMMMGPOBSA-N	0	2	251.286	0.029	10	10		CCCELN
CCOC(=O)[C@H](C)NC(=O)c1cc(O)[nH]c(=O)c1	ZINC000049497288	521203965	/nfs/dbraw/zinc/20/39/65/521203965.db2.gz	WFQGVUOENFZNRO-LURJTMIESA-N	0	2	254.242	0.174	10	10		CCCELN
O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2O)N2CCOC[C@@H]12	ZINC000093885306	349557006	/nfs/dbraw/zinc/55/70/06/349557006.db2.gz	CNQWULYIFHQURD-GXSJLCMTSA-N	0	2	279.252	0.130	10	10		CCCELN
Nc1ccc(NC(=O)CCn2[nH]c(=O)ccc2=O)cc1	ZINC000022223017	171379192	/nfs/dbraw/zinc/37/91/92/171379192.db2.gz	JWIYVALVUYNDCN-UHFFFAOYSA-N	0	2	274.280	0.148	10	10		CCCELN
Nc1ccc(NC(=O)CCCn2[nH]c(=O)ccc2=O)cc1	ZINC000022178290	171371489	/nfs/dbraw/zinc/37/14/89/171371489.db2.gz	OGFNYFFNJYPSDU-UHFFFAOYSA-N	0	2	288.307	0.538	10	10		CCCELN
O=c1cc2oc(O)c3cc(O)c(O)c(O)c3c-2oc1=O	ZINC000100517855	631784042	/nfs/dbraw/zinc/78/40/42/631784042.db2.gz	JWDHCGIDCCHUKI-UHFFFAOYSA-N	0	2	278.172	0.673	10	10		CCCELN
O=C1NC(=O)C(/N=N/c2ccc([N+](=O)[O-])cc2)C(=O)N1	ZINC000008397552	170334966	/nfs/dbraw/zinc/33/49/66/170334966.db2.gz	JKDKZPYCVQEDIA-BUHFOSPRSA-N	0	2	277.196	0.413	10	10		CCCELN
CCOC(=O)[C@@H](C)NC(=O)c1cc(O)[nH]c(=O)c1	ZINC000049497285	521018931	/nfs/dbraw/zinc/01/89/31/521018931.db2.gz	WFQGVUOENFZNRO-ZCFIWIBFSA-N	0	2	254.242	0.174	10	10		CCCELN
O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O	ZINC000022173086	171368469	/nfs/dbraw/zinc/36/84/69/171368469.db2.gz	SZIOWUAFQDAWSY-AXFHLTTASA-N	0	2	289.291	0.357	10	10		CCCELN
O=C([O-])[C@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O	ZINC000022173086	171368470	/nfs/dbraw/zinc/36/84/70/171368470.db2.gz	SZIOWUAFQDAWSY-AXFHLTTASA-N	0	2	289.291	0.357	10	10		CCCELN
O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2O)N2CCOC[C@H]12	ZINC000093885304	349556961	/nfs/dbraw/zinc/55/69/61/349556961.db2.gz	CNQWULYIFHQURD-MWLCHTKSSA-N	0	2	279.252	0.130	10	10		CCCELN
O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O	ZINC000022173083	171368909	/nfs/dbraw/zinc/36/89/09/171368909.db2.gz	SZIOWUAFQDAWSY-OUAUKWLOSA-N	0	2	289.291	0.357	10	10		CCCELN
O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O	ZINC000022173083	171368911	/nfs/dbraw/zinc/36/89/11/171368911.db2.gz	SZIOWUAFQDAWSY-OUAUKWLOSA-N	0	2	289.291	0.357	10	10		CCCELN
O=C(NC1CCC(O)CC1)c1cc(O)[nH]c(=O)c1	ZINC000035648480	172324880	/nfs/dbraw/zinc/32/48/80/172324880.db2.gz	NXLWMZZSKIRCGI-UHFFFAOYSA-N	0	2	252.270	0.526	10	10		CCCELN
Nc1ccc(CCNS(=O)(=O)NCC(F)(F)F)cc1	ZINC000126108821	260345204	/nfs/dbraw/zinc/34/52/04/260345204.db2.gz	ABMFNZIWXUONAI-UHFFFAOYSA-N	0	2	297.302	0.798	10	10		CCCELN
O=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)N2CCOC[C@@H]12	ZINC000093885307	304685623	/nfs/dbraw/zinc/68/56/23/304685623.db2.gz	CNQWULYIFHQURD-ONGXEEELSA-N	0	2	279.252	0.130	10	10		CCCELN