smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1sc2ncn(CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)c2c1S(=O)(=O)N1CCN(C)CC1	ZINC000004760959	552477706	/nfs/dbraw/zinc/47/77/06/552477706.db2.gz	YLRMQORPNGEBRY-UHFFFAOYSA-N	0	0	575.673	0.960	10	5		KCBERN
CCOC(=O)[C@@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000020609151	553678124	/nfs/dbraw/zinc/67/81/24/553678124.db2.gz	WQHOWILXYNVKPQ-PMACEKPBSA-N	0	0	508.509	0.742	10	5		KCBERN
CCOC(=O)[C@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000020609152	553678140	/nfs/dbraw/zinc/67/81/40/553678140.db2.gz	WQHOWILXYNVKPQ-UXHICEINSA-N	0	0	508.509	0.742	10	5		KCBERN
CCOC(=O)[C@@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000020609153	553678143	/nfs/dbraw/zinc/67/81/43/553678143.db2.gz	WQHOWILXYNVKPQ-VQTJNVASSA-N	0	0	508.509	0.742	10	5		KCBERN
CCOC(=O)[C@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000020609154	553678208	/nfs/dbraw/zinc/67/82/08/553678208.db2.gz	WQHOWILXYNVKPQ-WOJBJXKFSA-N	0	0	508.509	0.742	10	5		KCBERN
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]1OC(C)=O	ZINC000032107157	553862533	/nfs/dbraw/zinc/86/25/33/553862533.db2.gz	QCMWTVCSCZCYCM-USYVTKNRSA-N	0	0	513.412	0.998	10	5		KCBERN
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]1OC(C)=O	ZINC000032107160	553862926	/nfs/dbraw/zinc/86/29/26/553862926.db2.gz	QCMWTVCSCZCYCM-IVDHNXQLSA-N	0	0	513.412	0.998	10	5		KCBERN
CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Nc1ccccc1	ZINC000077311763	553663053	/nfs/dbraw/zinc/66/30/53/553663053.db2.gz	VMLZOUYCHMQKBP-LRGKPCQCSA-N	0	0	705.670	0.574	10	5	in-vitro	KCBERN
COC(=O)[C@@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1	ZINC000077311831	553663329	/nfs/dbraw/zinc/66/33/29/553663329.db2.gz	XHNMNLUMJHINIG-ISSVBEJCSA-N	0	0	670.577	0.038	10	5	in-vitro	KCBERN
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000094313180	553696868	/nfs/dbraw/zinc/69/68/68/553696868.db2.gz	NAPXHRWKTGFZTP-MMXCIQNPSA-N	0	0	757.651	0.593	10	5		KCBERN
CC(=O)OC[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O	ZINC000094313184	553696863	/nfs/dbraw/zinc/69/68/63/553696863.db2.gz	FPUPORSBEXGRKK-CBUXPLGESA-N	0	0	757.651	0.593	10	5		KCBERN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O	ZINC000094313185	553696966	/nfs/dbraw/zinc/69/69/66/553696966.db2.gz	FPUPORSBEXGRKK-MMXCIQNPSA-N	0	0	757.651	0.593	10	5		KCBERN
CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](Oc3ccc([N+](=O)[O-])cc3)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000150352081	571462381	/nfs/dbraw/zinc/46/23/81/571462381.db2.gz	DQYZTJGYJYAGFK-NSKNNBPGSA-N	0	0	735.648	0.746	10	5		KCBERN