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(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000009139644	562955627	/nfs/dbraw/zinc/95/56/27/562955627.db2.gz	DZUSNOPVGIMEFW-UNCYASQTSA-N	0	0	491.522	0.840	10	5		JCBERN
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000012585000	562960627	/nfs/dbraw/zinc/96/06/27/562960627.db2.gz	DZUSNOPVGIMEFW-XLKLOKRJSA-N	0	0	491.522	0.840	10	5		JCBERN
COc1cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc(c1OC)c2c43	ZINC000040950660	563159472	/nfs/dbraw/zinc/15/94/72/563159472.db2.gz	QXQRDKINPINYFD-SCBIHCBJSA-N	0	0	476.390	0.334	10	5	biogenic	JCBERN
CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Oc1ccccc1[N+](=O)[O-]	ZINC000044170378	569838794	/nfs/dbraw/zinc/83/87/94/569838794.db2.gz	HANQNSOXWBEEGZ-OUUBHVDSSA-N	0	0	468.415	0.630	10	5	in-vitro	JCBERN
COC(=O)[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000044963990	523996901	/nfs/dbraw/zinc/99/69/01/523996901.db2.gz	CTOASCJVNQFYNH-YTGMWSOZSA-N	0	0	455.372	0.667	10	5	in-vitro	JCBERN
C[N+](C)(CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077285243	569705343	/nfs/dbraw/zinc/70/53/43/569705343.db2.gz	NAEXCCUZPJWPMZ-MFHSYZQISA-O	0	0	467.926	0.810	10	5	in-vitro	JCBERN
C[N+](C)(CCO[C@H](c1ccc(Cl)cc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077285248	525358520	/nfs/dbraw/zinc/35/85/20/525358520.db2.gz	NAEXCCUZPJWPMZ-MKUJHJDCSA-O	0	0	467.926	0.810	10	5	in-vitro	JCBERN
C[N+](C)(CCO[C@H](c1ccc(Cl)cc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000504249675	717183201	/nfs/dbraw/zinc/18/32/01/717183201.db2.gz	NAEXCCUZPJWPMZ-AUYGFBLUSA-O	0	0	467.926	0.810	10	5		JCBERN
C[N+](C)(CCO[C@H](c1ccc(Cl)cc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O	ZINC000504249676	717183354	/nfs/dbraw/zinc/18/33/54/717183354.db2.gz	NAEXCCUZPJWPMZ-LDIYZUBKSA-O	0	0	467.926	0.810	10	5		JCBERN
C[N+](C)(CCO[C@H](c1ccc(Cl)cc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O	ZINC000504249677	717183512	/nfs/dbraw/zinc/18/35/12/717183512.db2.gz	NAEXCCUZPJWPMZ-OWQNAKTJSA-O	0	0	467.926	0.810	10	5		JCBERN
C[N+](C)(CCO[C@H](c1ccc(Cl)cc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000504249678	717183239	/nfs/dbraw/zinc/18/32/39/717183239.db2.gz	NAEXCCUZPJWPMZ-OXZADQLBSA-O	0	0	467.926	0.810	10	5		JCBERN
C[N+](C)(CCO[C@H](c1ccc(Cl)cc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000575418414	717184414	/nfs/dbraw/zinc/18/44/14/717184414.db2.gz	NAEXCCUZPJWPMZ-LEZSPFLNSA-O	0	0	467.926	0.810	10	5		JCBERN
C[N+](C)(CCO[C@H](c1ccc(Cl)cc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000575418415	717184304	/nfs/dbraw/zinc/18/43/04/717184304.db2.gz	NAEXCCUZPJWPMZ-LJGAWZCMSA-O	0	0	467.926	0.810	10	5		JCBERN
C[N+](C)(CCO[C@H](c1ccc(Cl)cc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000575418416	717184189	/nfs/dbraw/zinc/18/41/89/717184189.db2.gz	NAEXCCUZPJWPMZ-WCAYHLDQSA-O	0	0	467.926	0.810	10	5		JCBERN
CCC[C@@H]1NN(C)[C@@H]2C(=O)N[C@@H](c3cc(S(=O)(=O)N4CC[N+](C)([O-])CC4)ccc3OCC)N[C@H]12	ZINC000605696135	717185360	/nfs/dbraw/zinc/18/53/60/717185360.db2.gz	XDUGMNSZOBWGHY-NRDMVMEKSA-N	0	0	496.634	0.108	10	5		JCBERN
CCC[C@@H]1NN(C)[C@@H]2C(=O)N[C@@H](c3cc(S(=O)(=O)N4CC[N+](C)([O-])CC4)ccc3OCC)N[C@@H]12	ZINC000605696138	717186235	/nfs/dbraw/zinc/18/62/35/717186235.db2.gz	XDUGMNSZOBWGHY-VMXMFDLUSA-N	0	0	496.634	0.108	10	5		JCBERN