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-])CN(CC[N@@H+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000027101782	561839031	/nfs/dbraw/zinc/83/90/31/561839031.db2.gz	LELDQACKYRSQMC-MRXNPFEDSA-N	-4	0	528.471	-1.165	1	5		KABFRL
O=C([O-])CN(CC[N@@H+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000027101785	561839027	/nfs/dbraw/zinc/83/90/27/561839027.db2.gz	LELDQACKYRSQMC-INIZCTEOSA-N	-4	0	528.471	-1.165	1	5		KABFRL
O=C([O-])CN(CC[N@H+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000027108054	561840715	/nfs/dbraw/zinc/84/07/15/561840715.db2.gz	PAYNCACCPSAIKK-MRXNPFEDSA-N	-4	0	528.471	-1.165	1	5		KABFRL
O=C([O-])CN(CC[N@H+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000027108057	561840745	/nfs/dbraw/zinc/84/07/45/561840745.db2.gz	PAYNCACCPSAIKK-INIZCTEOSA-N	-4	0	528.471	-1.165	1	5		KABFRL
O=[N+]([O-])c1ccc(O[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]2O)cc1	ZINC000028243806	561910625	/nfs/dbraw/zinc/91/06/25/561910625.db2.gz	IHHCKGSHVNNEIY-AFTWZWCASA-N	-5	0	541.188	-1.489	1	5		KABFRL
Nc1nc(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	ZINC000044220689	562652614	/nfs/dbraw/zinc/65/26/14/562652614.db2.gz	FDSJHYVWUMETJX-UAKXSSHOSA-N	-4	0	528.153	-2.304	1	5	in-vitro	KABFRL
C[C@H](NC(=O)c1ccccc1N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000049841135	562688051	/nfs/dbraw/zinc/68/80/51/562688051.db2.gz	GQHJUPYTVIBDGN-ZEWNOJEFSA-N	-2	0	684.663	-1.720	1	5		KABFRL
C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)c1ccccc1N)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000049841345	562688259	/nfs/dbraw/zinc/68/82/59/562688259.db2.gz	WILIYZHVZDCXKO-USKWEPLOSA-N	-2	0	674.624	-3.234	1	5		KABFRL
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000049898495	562692613	/nfs/dbraw/zinc/69/26/13/562692613.db2.gz	QWADNABARNNXEW-WVESVMEASA-N	-2	0	700.706	-1.181	1	5		KABFRL
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccccc1N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000049898832	562692902	/nfs/dbraw/zinc/69/29/02/562692902.db2.gz	KRUVGNFVCQSIOK-TUFLPTIASA-N	-2	0	659.653	-1.324	1	5		KABFRL
NC(=O)C[C@H](NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccccc1N)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000095535667	562753762	/nfs/dbraw/zinc/75/37/62/562753762.db2.gz	WMMSOZPXLMOEGQ-VJANTYMQSA-N	-3	0	745.659	-3.896	1	5		KABFRL
C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccccc1N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000095540765	562756003	/nfs/dbraw/zinc/75/60/03/562756003.db2.gz	FOYLITSMTIHSOC-OEKRXHEWSA-N	-2	0	794.775	-2.261	1	5		KABFRL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccccc1N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000095542827	562756861	/nfs/dbraw/zinc/75/68/61/562756861.db2.gz	MFOUXGPHCKLNLI-OEKRXHEWSA-N	-2	0	810.822	-1.484	1	5		KABFRL
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1N)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000095543589	562757384	/nfs/dbraw/zinc/75/73/84/562757384.db2.gz	DFZLHKMCICBCKY-LROMGURASA-N	-2	0	796.795	-1.873	1	5		KABFRL
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000095615725	562787501	/nfs/dbraw/zinc/78/75/01/562787501.db2.gz	KOXJVENYJJWAIZ-PQLURHPXSA-N	-3	0	787.740	-2.871	1	5		KABFRL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C	ZINC000096006055	717140604	/nfs/dbraw/zinc/14/06/04/717140604.db2.gz	BBRISSLDTUHWKG-NBWGOZPRSA-O	-3	0	911.735	-1.878	1	5	in-vivo	KABFRL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C	ZINC000096085196	717140734	/nfs/dbraw/zinc/14/07/34/717140734.db2.gz	BBRISSLDTUHWKG-ZORKKWTOSA-O	-3	0	911.735	-1.878	1	5	in-vitro	KABFRL
CC(=O)N[C@@H]1[C@@H](Oc2ccccc2[N+](=O)[O-])O[C@@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000169307863	562853964	/nfs/dbraw/zinc/85/39/64/562853964.db2.gz	XXMLDKOCHHXGDX-UMULGDAMSA-N	-2	0	664.573	-3.604	1	5		KABFRL
O=c1nc(NOCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000169328391	562858346	/nfs/dbraw/zinc/85/83/46/562858346.db2.gz	HFBYGNURQMHJFJ-NMFUWQPSSA-N	-2	0	554.298	-0.459	1	5		KABFRL
O=c1c2cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc2oc2cc(OS(=O)(=O)[O-])c([C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])c(O)c12	ZINC000169728177	562871384	/nfs/dbraw/zinc/87/13/84/562871384.db2.gz	ZAYZYKTZYDABSH-PXHCZXJWSA-N	-7	0	982.790	-2.980	1	5		KABFRL
[NH3+][C@@H](CCC(=O)N[C@@H](CSc1cc(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473109572	562898497	/nfs/dbraw/zinc/89/84/97/562898497.db2.gz	SXBIWWHOVVSHRY-XUXIUFHCSA-N	-2	0	778.732	-2.557	1	5		KABFRL
NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)N1	ZINC000008691266	561707863	/nfs/dbraw/zinc/70/78/63/561707863.db2.gz	UHJMOOKZBRAZMU-AJNGGQMLSA-N	-2	0	722.402	-2.648	3	5		KABFRL
NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)N1	ZINC000008691267	561707944	/nfs/dbraw/zinc/70/79/44/561707944.db2.gz	UHJMOOKZBRAZMU-XQLPTFJDSA-N	-2	0	722.402	-2.648	3	5		KABFRL
C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC1=O	ZINC000008691297	561708019	/nfs/dbraw/zinc/70/80/19/561708019.db2.gz	KLWGOMUHSZTWRR-BCZWGYKPSA-N	-2	0	706.403	-1.621	3	5		KABFRL
C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)N[C@H](CC(=O)[O-])C(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC1=O	ZINC000008691298	561708037	/nfs/dbraw/zinc/70/80/37/561708037.db2.gz	KLWGOMUHSZTWRR-WHLNNUNGSA-N	-2	0	706.403	-1.621	3	5		KABFRL