smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[N+](CC)(CC)CC[N+](CC)(CC)CCCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)([O-])[O-]	ZINC000027888969	561889641	/nfs/dbraw/zinc/88/96/41/561889641.db2.gz	JJEDGFIYWWCVMY-RBZQAINGSA-P	0	0	606.698	2.057	10	5		KEBERN
CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc([N+](=O)[O-])cc3)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077313375	553664555	/nfs/dbraw/zinc/66/45/55/553664555.db2.gz	SGHSVHIGFLBYAX-KRZJEZTLSA-N	0	0	633.559	2.283	10	5	in-vitro	KEBERN
COc1ccc(-n2nc(C(=O)N3CCOCC3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1	ZINC000103152032	555318005	/nfs/dbraw/zinc/31/80/05/555318005.db2.gz	KUXZPGUNLKHXAL-UHFFFAOYSA-N	0	0	587.611	2.383	10	5		KEBERN
CCOC(=O)c1c(N)/c(=C\c2cccc([N+](=O)[O-])c2)c2n1C(=O)[C@@H](c1cccc([N+](=O)[O-])c1)SC=2C(=O)OC	ZINC000103976768	571370652	/nfs/dbraw/zinc/37/06/52/571370652.db2.gz	ABGDVTJDXLDEQK-KDHISYJLSA-N	0	0	552.521	2.302	10	5		KEBERN
CCOC(=O)c1c(N)/c(=C\c2cccc([N+](=O)[O-])c2)c2n1C(=O)[C@H](c1cccc([N+](=O)[O-])c1)SC=2C(=O)OC	ZINC000103976774	571370684	/nfs/dbraw/zinc/37/06/84/571370684.db2.gz	ABGDVTJDXLDEQK-RKPWUKJMSA-N	0	0	552.521	2.302	10	5		KEBERN
CCOC(=O)c1c(N)/c(=C\c2ccc([N+](=O)[O-])cc2)c2n1C(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)SC=2C(=O)OC	ZINC000103976790	571370658	/nfs/dbraw/zinc/37/06/58/571370658.db2.gz	PGVSIHVZXRLAPT-GUOCTKQSSA-N	0	0	552.521	2.302	10	5		KEBERN
CCOC(=O)c1c(N)/c(=C\c2ccc([N+](=O)[O-])cc2)c2n1C(=O)[C@H](c1ccc([N+](=O)[O-])cc1)SC=2C(=O)OC	ZINC000103976796	571370681	/nfs/dbraw/zinc/37/06/81/571370681.db2.gz	PGVSIHVZXRLAPT-RKCQOLGWSA-N	0	0	552.521	2.302	10	5		KEBERN
CCOC(=O)C1=c2/c(=C/c3ccc([N+](=O)[O-])cc3)c(N)c(C(=O)OC)n2C(=O)[C@H](c2ccc([N+](=O)[O-])cc2)S1	ZINC000103976927	571370650	/nfs/dbraw/zinc/37/06/50/571370650.db2.gz	ULKIIFHZFQCDTJ-RKCQOLGWSA-N	0	0	552.521	2.302	10	5		KEBERN
CCOC(=O)C1=c2/c(=C/c3ccc([N+](=O)[O-])cc3)c(N)c(C(=O)OC)n2C(=O)[C@@H](c2ccc([N+](=O)[O-])cc2)S1	ZINC000103976930	571370661	/nfs/dbraw/zinc/37/06/61/571370661.db2.gz	ULKIIFHZFQCDTJ-GUOCTKQSSA-N	0	0	552.521	2.302	10	5		KEBERN
C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C	ZINC000242495951	717163911	/nfs/dbraw/zinc/16/39/11/717163911.db2.gz	GUQQBLRVXOUDTN-ZIWKXYJVSA-O	0	0	631.897	2.196	10	5		KEBERN
C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000253532969	195476900	/nfs/dbraw/zinc/47/69/00/195476900.db2.gz	GUQQBLRVXOUDTN-IRENHRKWSA-O	0	0	631.897	2.196	10	5		KEBERN
C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C	ZINC000253532972	717166117	/nfs/dbraw/zinc/16/61/17/717166117.db2.gz	GUQQBLRVXOUDTN-YUSXVEAZSA-O	0	0	631.897	2.196	10	5		KEBERN
O=C(c1ccccc1)[C@@H](O)[C@H]1O[C@@H](n2cc([N+](=O)[O-])ccc2=O)[C@@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1	ZINC000256003623	572304935	/nfs/dbraw/zinc/30/49/35/572304935.db2.gz	UBYDGXBXVIULTM-FCLMYRLYSA-N	0	0	584.537	2.126	10	5		KEBERN
O=C(c1ccccc1)[C@H](O)[C@H]1O[C@H](n2cc([N+](=O)[O-])ccc2=O)[C@@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1	ZINC000256003624	572304927	/nfs/dbraw/zinc/30/49/27/572304927.db2.gz	UBYDGXBXVIULTM-FFKVIFKDSA-N	0	0	584.537	2.126	10	5		KEBERN
O=C(c1ccccc1)[C@@H](O)[C@H]1O[C@H](n2cc([N+](=O)[O-])ccc2=O)[C@@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1	ZINC000256003625	572304942	/nfs/dbraw/zinc/30/49/42/572304942.db2.gz	UBYDGXBXVIULTM-GQZMCTKHSA-N	0	0	584.537	2.126	10	5		KEBERN
O=C(c1ccccc1)[C@H](O)[C@H]1O[C@@H](n2cc([N+](=O)[O-])ccc2=O)[C@@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1	ZINC000256003626	572304937	/nfs/dbraw/zinc/30/49/37/572304937.db2.gz	UBYDGXBXVIULTM-XRGONJOWSA-N	0	0	584.537	2.126	10	5		KEBERN