smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1n2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)[C@H](C)S1(=O)=O)C(=O)[N-]C4=O	ZINC000028762723	563063896	/nfs/dbraw/zinc/06/38/96/563063896.db2.gz	KEBJMSSIYOGESY-TXEJJXNPSA-N	-1	3	443.484	4.251	1	5		IIBFHM
NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3[O-])cc2c1	ZINC000001550218	562922832	/nfs/dbraw/zinc/92/28/32/562922832.db2.gz	IDFDGLCIRPBHPZ-UHFFFAOYSA-N	-1	3	430.420	4.027	1	5	investigational	IIBFHM
O=c1c(C=C(c2nnn[n-]2)c2ccc([N+](=O)[O-])cc2)coc2c(Cl)cc(Cl)cc12	ZINC000040975558	563115330	/nfs/dbraw/zinc/11/53/30/563115330.db2.gz	ITFNXFGVTDLVHN-ACAGNQJTSA-N	-1	3	430.207	4.110	1	5		IIBFHM
O=c1c(C=C(c2nn[n-]n2)c2ccc([N+](=O)[O-])cc2)coc2c(Cl)cc(Cl)cc12	ZINC000040975558	563115332	/nfs/dbraw/zinc/11/53/32/563115332.db2.gz	ITFNXFGVTDLVHN-ACAGNQJTSA-N	-1	3	430.207	4.110	1	5		IIBFHM
CC(C)(C)c1ccc(C(C)(C)C)c(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)c1	ZINC000006040194	562946026	/nfs/dbraw/zinc/94/60/26/562946026.db2.gz	FHGZDMHXJUYMNN-CTNGQTDRSA-N	-1	3	449.507	4.482	1	5		IIBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(CN4CCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945587	563015369	/nfs/dbraw/zinc/01/53/69/563015369.db2.gz	LSBFODWZQBUGEH-UHFFFAOYSA-N	-1	3	434.499	4.465	1	5		IIBFHM
C[C@H]1n2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)[C@H](C)S1(=O)=O)C(=O)[N-]C4=O	ZINC000028762725	563063891	/nfs/dbraw/zinc/06/38/91/563063891.db2.gz	KEBJMSSIYOGESY-RYUDHWBXSA-N	-1	3	443.484	4.251	1	5		IIBFHM
C[C@@H](NC(=O)c1cccc2nc(-c3ccc([N+](=O)[O-])o3)[n-]c21)[C@H](O)c1ccc(Cl)cc1	ZINC000071315848	563161862	/nfs/dbraw/zinc/16/18/62/563161862.db2.gz	LPSCVCPFKCAOHO-WYRIXSBYSA-N	-1	3	440.843	4.236	1	5		IIBFHM
C[C@@H](NC(=O)c1cccc2[n-]c(-c3ccc([N+](=O)[O-])o3)nc21)[C@H](O)c1ccc(Cl)cc1	ZINC000071315848	563161864	/nfs/dbraw/zinc/16/18/64/563161864.db2.gz	LPSCVCPFKCAOHO-WYRIXSBYSA-N	-1	3	440.843	4.236	1	5		IIBFHM
O=[N+]([O-])c1ccc([C@H](c2ccc(O)cc2O)c2cc(Br)c([O-])cc2O)cc1	ZINC000073196139	563169905	/nfs/dbraw/zinc/16/99/05/563169905.db2.gz	JVHQYPMCINMMEJ-LJQANCHMSA-N	-1	3	432.226	4.360	1	5		IIBFHM
CC(=O)c1ccc(C=CC(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3[O-])cc2)cn1	ZINC000049045268	563136599	/nfs/dbraw/zinc/13/65/99/563136599.db2.gz	ZZJVLEKIFZKGHP-QDEBKDIKSA-N	-1	3	443.419	4.098	1	5		IIBFHM
COc1cc(O)c2c(=O)c3cc4c(c([O-])c3oc2c1CCC(C)(C)O)OC(C)(C)C=C4	ZINC000014613746	291382557	/nfs/dbraw/zinc/38/25/57/291382557.db2.gz	UUSOJKOVJCTMOK-UHFFFAOYSA-N	-1	3	426.465	4.254	1	5	biogenic,in-vitro	IIBFHM
O=[N+]([O-])c1ccc([C@@H](c2ccc(O)cc2O)c2cc(Br)c([O-])cc2O)cc1	ZINC000073196138	563169907	/nfs/dbraw/zinc/16/99/07/563169907.db2.gz	JVHQYPMCINMMEJ-IBGZPJMESA-N	-1	3	432.226	4.360	1	5		IIBFHM
NC(=[NH2+])c1ccc2[nH]c(-c3cc(CCC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3[O-])cc2c1	ZINC000026379828	563031359	/nfs/dbraw/zinc/03/13/59/563031359.db2.gz	FHUITTGJROXOFT-UHFFFAOYSA-N	-1	3	444.447	4.417	1	5		IIBFHM
Cc1cc2ccn(C)c2c2c3c(c4c5ccccc5n(CCCCO)c4c12)C(=O)[N-]C3=O	ZINC000013535073	562992374	/nfs/dbraw/zinc/99/23/74/562992374.db2.gz	IKFPYDPPSMGTIF-UHFFFAOYSA-N	-1	3	425.488	4.404	1	5		IIBFHM
O=C(/C=C/c1ccc(F)cc1)NCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])cc1	ZINC000035861381	563090198	/nfs/dbraw/zinc/09/01/98/563090198.db2.gz	IDYOWPNZJDBCJP-LFYBBSHMSA-N	-1	3	432.411	4.318	1	5		IIBFHM
C[C@@H]1n2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)[C@@H](C)S1(=O)=O)C(=O)[N-]C4=O	ZINC000028762721	563063916	/nfs/dbraw/zinc/06/39/16/563063916.db2.gz	KEBJMSSIYOGESY-VXGBXAGGSA-N	-1	3	443.484	4.251	1	5		IIBFHM