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-])CCN(CC(=O)[O-])[C@@H](Cc2ccc([N+](=O)[O-])cc2)C[N@@H+](CC(=O)[O-])CC1	ZINC000026751421	561819731	/nfs/dbraw/zinc/81/97/31/561819731.db2.gz	SQWOBSHRAUJBNP-IBGZPJMESA-N	-2	1	539.542	-0.934	1	5	in-vitro	KBBFML
O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])[C@@H](Cc2ccc([N+](=O)[O-])cc2)C[N@H+](CC(=O)[O-])CC1	ZINC000026751421	561819729	/nfs/dbraw/zinc/81/97/29/561819729.db2.gz	SQWOBSHRAUJBNP-IBGZPJMESA-N	-2	1	539.542	-0.934	1	5	in-vitro	KBBFML
O=C([O-])CN1CC[NH+](CC(=O)[O-])C[C@H](Cc2ccc([N+](=O)[O-])cc2)N(CC(=O)[O-])CC[N@H+](CC(=O)[O-])CC1	ZINC000026751421	561819728	/nfs/dbraw/zinc/81/97/28/561819728.db2.gz	SQWOBSHRAUJBNP-IBGZPJMESA-N	-2	1	539.542	-0.934	1	5	in-vitro	KBBFML
O=C([O-])CN1CC[NH+](CC(=O)[O-])C[C@H](Cc2ccc([N+](=O)[O-])cc2)N(CC(=O)[O-])CC[N@@H+](CC(=O)[O-])CC1	ZINC000026751421	561819726	/nfs/dbraw/zinc/81/97/26/561819726.db2.gz	SQWOBSHRAUJBNP-IBGZPJMESA-N	-2	1	539.542	-0.934	1	5	in-vitro	KBBFML
O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])C[C@H](Cc2ccc([N+](=O)[O-])cc2)[N@@H+](CC(=O)[O-])CC1	ZINC000026751421	561819725	/nfs/dbraw/zinc/81/97/25/561819725.db2.gz	SQWOBSHRAUJBNP-IBGZPJMESA-N	-2	1	539.542	-0.934	1	5	in-vitro	KBBFML
O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])C[C@H](Cc2ccc([N+](=O)[O-])cc2)[N@H+](CC(=O)[O-])CC1	ZINC000026751421	561819723	/nfs/dbraw/zinc/81/97/23/561819723.db2.gz	SQWOBSHRAUJBNP-IBGZPJMESA-N	-2	1	539.542	-0.934	1	5	in-vitro	KBBFML
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	561819721	/nfs/dbraw/zinc/81/97/21/561819721.db2.gz	SQWOBSHRAUJBNP-IBGZPJMESA-N	-2	1	539.542	-0.934	1	5	in-vitro	KBBFML
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	561840641	/nfs/dbraw/zinc/84/06/41/561840641.db2.gz	ZARZXYZQIAWHAJ-RHSMWYFYSA-N	-4	1	542.498	-0.777	1	5		KBBFML
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	561840604	/nfs/dbraw/zinc/84/06/04/561840604.db2.gz	OVWWHMMGBZWBKR-WMLDXEAASA-N	-3	1	542.498	-0.777	1	5		KBBFML
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	561840571	/nfs/dbraw/zinc/84/05/71/561840571.db2.gz	OVWWHMMGBZWBKR-RHSMWYFYSA-N	-3	1	542.498	-0.777	1	5		KBBFML
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	561994728	/nfs/dbraw/zinc/99/47/28/561994728.db2.gz	NEXGIRZAWVCTDS-LJQANCHMSA-N	-3	1	539.542	-0.934	1	5		KBBFML
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	561994692	/nfs/dbraw/zinc/99/46/92/561994692.db2.gz	NEXGIRZAWVCTDS-IBGZPJMESA-N	-3	1	539.542	-0.934	1	5		KBBFML
O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])[C@H](Cc2ccc([N+](=O)[O-])cc2)C[N@@H+](CC(=O)[O-])CC1	ZINC000043834626	562650985	/nfs/dbraw/zinc/65/09/85/562650985.db2.gz	SQWOBSHRAUJBNP-LJQANCHMSA-N	-2	1	539.542	-0.934	1	5		KBBFML
O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])[C@H](Cc2ccc([N+](=O)[O-])cc2)C[N@H+](CC(=O)[O-])CC1	ZINC000043834626	562650984	/nfs/dbraw/zinc/65/09/84/562650984.db2.gz	SQWOBSHRAUJBNP-LJQANCHMSA-N	-2	1	539.542	-0.934	1	5		KBBFML
O=C([O-])CN1CC[NH+](CC(=O)[O-])C[C@@H](Cc2ccc([N+](=O)[O-])cc2)N(CC(=O)[O-])CC[N@H+](CC(=O)[O-])CC1	ZINC000043834626	562650983	/nfs/dbraw/zinc/65/09/83/562650983.db2.gz	SQWOBSHRAUJBNP-LJQANCHMSA-N	-2	1	539.542	-0.934	1	5		KBBFML
O=C([O-])CN1CC[NH+](CC(=O)[O-])C[C@@H](Cc2ccc([N+](=O)[O-])cc2)N(CC(=O)[O-])CC[N@@H+](CC(=O)[O-])CC1	ZINC000043834626	562650982	/nfs/dbraw/zinc/65/09/82/562650982.db2.gz	SQWOBSHRAUJBNP-LJQANCHMSA-N	-2	1	539.542	-0.934	1	5		KBBFML
O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])C[C@@H](Cc2ccc([N+](=O)[O-])cc2)[N@@H+](CC(=O)[O-])CC1	ZINC000043834626	562650981	/nfs/dbraw/zinc/65/09/81/562650981.db2.gz	SQWOBSHRAUJBNP-LJQANCHMSA-N	-2	1	539.542	-0.934	1	5		KBBFML
O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])C[C@@H](Cc2ccc([N+](=O)[O-])cc2)[N@H+](CC(=O)[O-])CC1	ZINC000043834626	562650980	/nfs/dbraw/zinc/65/09/80/562650980.db2.gz	SQWOBSHRAUJBNP-LJQANCHMSA-N	-2	1	539.542	-0.934	1	5		KBBFML
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	562650979	/nfs/dbraw/zinc/65/09/79/562650979.db2.gz	SQWOBSHRAUJBNP-LJQANCHMSA-N	-2	1	539.542	-0.934	1	5		KBBFML
O=c1nc(NOCCCc2cccc([N+](=O)[O-])c2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000169340942	562860669	/nfs/dbraw/zinc/86/06/69/562860669.db2.gz	VRMSKJWDXHXVTC-MWQQHZPXSA-N	-3	1	662.331	0.090	1	5		KBBFML
O=c1nc(NOCCCc2cccc([N+](=O)[O-])c2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000169340942	562860668	/nfs/dbraw/zinc/86/06/68/562860668.db2.gz	VRMSKJWDXHXVTC-MWQQHZPXSA-N	-3	1	662.331	0.090	1	5		KBBFML
O=c1nc(NOCCCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000169340944	562860680	/nfs/dbraw/zinc/86/06/80/562860680.db2.gz	FDWSSYHSADJRQV-MWQQHZPXSA-N	-3	1	662.331	0.090	1	5		KBBFML
O=c1nc(NOCCCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000169340944	562860679	/nfs/dbraw/zinc/86/06/79/562860679.db2.gz	FDWSSYHSADJRQV-MWQQHZPXSA-N	-3	1	662.331	0.090	1	5		KBBFML