smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CN1CC[NH+](CC(=O)[O-])[C@@H](Cc2ccc([N+](=O)[O-])cc2)CN(CC(=O)[O-])CC[N@@H+](CC(=O)[O-])CC1	ZINC000026751421	561819719	/nfs/dbraw/zinc/81/97/19/561819719.db2.gz	SQWOBSHRAUJBNP-IBGZPJMESA-N	-2	0	539.542	-0.934	1	5	in-vitro	KBBFRL
C[C@H](C[N@@H+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	ZINC000027107654	561840638	/nfs/dbraw/zinc/84/06/38/561840638.db2.gz	ZARZXYZQIAWHAJ-RHSMWYFYSA-N	-4	0	542.498	-0.777	1	5		KBBFRL
C[C@@H](CN(CC(=O)[O-])CC(=O)[O-])[N@@H+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]	ZINC000027108048	561840602	/nfs/dbraw/zinc/84/06/02/561840602.db2.gz	OVWWHMMGBZWBKR-WMLDXEAASA-N	-4	0	542.498	-0.777	1	5		KBBFRL
C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[N@@H+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]	ZINC000027108051	561840570	/nfs/dbraw/zinc/84/05/70/561840570.db2.gz	OVWWHMMGBZWBKR-RHSMWYFYSA-N	-4	0	542.498	-0.777	1	5		KBBFRL
O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN1CCN(CC(=O)[O-])CC[N@H+](CC(=O)[O-])CC1	ZINC000029052899	561994726	/nfs/dbraw/zinc/99/47/26/561994726.db2.gz	NEXGIRZAWVCTDS-LJQANCHMSA-N	-3	0	539.542	-0.934	1	5		KBBFRL
O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN1CCN(CC(=O)[O-])CC[N@H+](CC(=O)[O-])CC1	ZINC000029052904	561994691	/nfs/dbraw/zinc/99/46/91/561994691.db2.gz	NEXGIRZAWVCTDS-IBGZPJMESA-N	-3	0	539.542	-0.934	1	5		KBBFRL
O=C([O-])CN1CC[NH+](CC(=O)[O-])[C@H](Cc2ccc([N+](=O)[O-])cc2)CN(CC(=O)[O-])CC[N@@H+](CC(=O)[O-])CC1	ZINC000043834626	562650978	/nfs/dbraw/zinc/65/09/78/562650978.db2.gz	SQWOBSHRAUJBNP-LJQANCHMSA-N	-2	0	539.542	-0.934	1	5		KBBFRL
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])Oc3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000049774919	562678812	/nfs/dbraw/zinc/67/88/12/562678812.db2.gz	UZZCUEXWSQEDIZ-FMKGYKFTSA-N	-2	0	525.256	-0.623	1	5		KBBFRL
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])Oc3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000072129833	562726466	/nfs/dbraw/zinc/72/64/66/562726466.db2.gz	MLJUECQVIKSAQY-FMKGYKFTSA-N	-4	0	685.214	-0.389	1	5		KBBFRL
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])Oc3cccc([N+](=O)[O-])c3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000072129834	562726487	/nfs/dbraw/zinc/72/64/87/562726487.db2.gz	YQIPYVWBJKTEKU-FMKGYKFTSA-N	-4	0	685.214	-0.389	1	5		KBBFRL
O=c1oc2c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc3c(=O)oc4c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc1c4c32	ZINC000095566005	562764761	/nfs/dbraw/zinc/76/47/61/562764761.db2.gz	FCDRKJVABFYWBJ-UHFFFAOYSA-N	-4	0	622.450	-0.783	1	5		KBBFRL
Cc1ccc(C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C(C)C)[C@@H](C)O)c2nc3c(C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])C(C)C)[C@@H](C)O)c(N)c(=O)c(C)c-3oc12	ZINC000169324045	562857281	/nfs/dbraw/zinc/85/72/81/562857281.db2.gz	MBXXSUGJAUILSV-YKIFOBKMSA-N	-2	0	728.756	-0.099	1	5		KBBFRL
O=c1nc(NOCCCc2cccc([N+](=O)[O-])c2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000169340942	562860667	/nfs/dbraw/zinc/86/06/67/562860667.db2.gz	VRMSKJWDXHXVTC-MWQQHZPXSA-N	-4	0	662.331	0.090	1	5		KBBFRL
O=c1nc(NOCCCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000169340944	562860678	/nfs/dbraw/zinc/86/06/78/562860678.db2.gz	FDWSSYHSADJRQV-MWQQHZPXSA-N	-4	0	662.331	0.090	1	5		KBBFRL
NC(=O)[C@@H]1CCCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1	ZINC000008829335	561708435	/nfs/dbraw/zinc/70/84/35/561708435.db2.gz	ZMBUHKATSDSLDK-KKUMJFAQSA-N	-2	0	554.488	-0.778	3	5		KBBFRL