smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1cc(S(=O)(=O)NCCO)cc2c1-c1c(cc(S(=O)(=O)NCCO)cc1[N+](=O)[O-])C2=NO	ZINC000033353758	553926835	/nfs/dbraw/zinc/92/68/35/553926835.db2.gz	QPDFIQGLLITGJP-UHFFFAOYSA-N	0	1	531.481	-0.749	50	30		KBEAMN
Cn1c([N-][NH+]=Cc2ccccc2C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc2c1c(=O)n(C)c(=O)n2C	ZINC000100702759	554452517	/nfs/dbraw/zinc/45/25/17/554452517.db2.gz	GVTHMOLOVOVBFJ-KOZSXFMUSA-N	0	1	546.552	-0.853	50	30		KBEAMN
Cn1c([O-])c(C(=O)/C=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2C[N@H+](C)CCN32)c(=O)n(C)c1=O	ZINC000101374673	554746159	/nfs/dbraw/zinc/74/61/59/554746159.db2.gz	VIJPTLVBCGIIKD-QRBZPYHOSA-N	0	1	550.572	-0.601	50	30		KBEAMN
Cn1c([O-])c(C(=O)/C=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2C[N@H+](C)CCN32)c(=O)n(C)c1=O	ZINC000101374676	554746102	/nfs/dbraw/zinc/74/61/02/554746102.db2.gz	VIJPTLVBCGIIKD-XSBJJCPUSA-N	0	1	550.572	-0.601	50	30		KBEAMN
COC(=O)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1)[C@@H](C)O	ZINC000136143615	571449137	/nfs/dbraw/zinc/44/91/37/571449137.db2.gz	KNTSKNRYYBPHED-WNOPAQSVSA-N	0	1	634.712	-0.182	50	30		KBEAMN
COC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1)[C@@H](C)O	ZINC000136143658	571449182	/nfs/dbraw/zinc/44/91/82/571449182.db2.gz	KNTSKNRYYBPHED-ZFJSRUIDSA-N	0	1	634.712	-0.182	50	30		KBEAMN