smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c2c3c(cc4ccccc4c3c([O-])c1OC)N(C)C2=O	ZINC000014779274	560226232	/nfs/dbraw/zinc/22/62/32/560226232.db2.gz	UAIUTBSZGUFDRV-UHFFFAOYSA-N	-1	3	309.321	3.306	1	5	biogenic,in-vitro	DGBFHM
CC(=O)c1cc2c(cc(=O)c3c([O-])c4ccccc4n(C)c2-3)o1	ZINC000015266816	571738529	/nfs/dbraw/zinc/73/85/29/571738529.db2.gz	GZVRDNACRGJZNW-UHFFFAOYSA-N	-1	3	307.305	3.346	1	5	endogenous,in-man	DGBFHM
O=C(Nc1ccncc1)c1c[n-]c2c3ccccc3ccc2c1=O	ZINC000040956652	183151595	/nfs/dbraw/zinc/15/15/95/183151595.db2.gz	VOMQMTQTAGLOQV-UHFFFAOYSA-N	-1	3	315.332	3.329	1	5		DGBFHM
O=C(Nc1ccncc1)c1cnc2c3ccccc3ccc2c1[O-]	ZINC000040956652	183151597	/nfs/dbraw/zinc/15/15/97/183151597.db2.gz	VOMQMTQTAGLOQV-UHFFFAOYSA-N	-1	3	315.332	3.329	1	5		DGBFHM
CC(C)=CCc1c(=O)cc([O-])c2c(O)c3cccc(O)c3[nH]c1-2	ZINC000014819122	560226687	/nfs/dbraw/zinc/22/66/87/560226687.db2.gz	CJYNRANNVAEISB-UHFFFAOYSA-N	-1	3	311.337	3.307	1	5	biogenic,in-vitro	DGBFHM
O=[N+]([O-])c1c2nn[n-]c2ccc1Nc1cc(F)cc(Cl)c1	ZINC000095597353	185382516	/nfs/dbraw/zinc/38/25/16/185382516.db2.gz	ULASJZWNCQDHDI-UHFFFAOYSA-N	-1	3	307.672	3.402	1	5		DGBFHM
O=[N+]([O-])c1c2n[n-]nc2ccc1Nc1cc(F)cc(Cl)c1	ZINC000095597353	185382517	/nfs/dbraw/zinc/38/25/17/185382517.db2.gz	ULASJZWNCQDHDI-UHFFFAOYSA-N	-1	3	307.672	3.402	1	5		DGBFHM
O=[N+]([O-])c1c2[n-]nnc2ccc1Nc1cc(F)cc(Cl)c1	ZINC000095597353	185382518	/nfs/dbraw/zinc/38/25/18/185382518.db2.gz	ULASJZWNCQDHDI-UHFFFAOYSA-N	-1	3	307.672	3.402	1	5		DGBFHM
O=c1cc(OC[C@@H]2CCCO2)cc2oc3ccccc3c([O-])c1-2	ZINC000040877155	183145388	/nfs/dbraw/zinc/14/53/88/183145388.db2.gz	ACSNEHGZALRVIK-NSHDSACASA-N	-1	3	312.321	3.210	1	5		DGBFHM
O=c1c2ccccc2oc2cc(OC[C@@H]3CCCO3)cc([O-])c12	ZINC000040877155	183145389	/nfs/dbraw/zinc/14/53/89/183145389.db2.gz	ACSNEHGZALRVIK-NSHDSACASA-N	-1	3	312.321	3.210	1	5		DGBFHM
O=c1cc(OC[C@H]2CCCO2)cc2oc3ccccc3c([O-])c1-2	ZINC000040877158	183144977	/nfs/dbraw/zinc/14/49/77/183144977.db2.gz	ACSNEHGZALRVIK-LLVKDONJSA-N	-1	3	312.321	3.210	1	5		DGBFHM
O=c1c2ccccc2oc2cc(OC[C@H]3CCCO3)cc([O-])c12	ZINC000040877158	183144984	/nfs/dbraw/zinc/14/49/84/183144984.db2.gz	ACSNEHGZALRVIK-LLVKDONJSA-N	-1	3	312.321	3.210	1	5		DGBFHM
O=C1c2ccccc2N=C1c1c([O-])[nH]c2ccc([N+](=O)[O-])cc21	ZINC000095606426	185382787	/nfs/dbraw/zinc/38/27/87/185382787.db2.gz	SJVVUBXEQRYTIE-UHFFFAOYSA-N	-1	3	307.265	3.099	1	5		DGBFHM
Cc1c[n-]c(=O)c([N+](=O)[O-])c1Sc1nc2ccccc2s1	ZINC000005891838	181293508	/nfs/dbraw/zinc/29/35/08/181293508.db2.gz	VZBMNOFXVNZPQT-UHFFFAOYSA-N	-1	3	319.367	3.352	1	5		DGBFHM
CC(=O)NCCc1cc([O-])c2[nH]ccc3c4ccccc4nc1c32	ZINC000039164052	183014661	/nfs/dbraw/zinc/01/46/61/183014661.db2.gz	RMXWHFNVDZAMHE-UHFFFAOYSA-N	-1	3	319.364	3.254	1	5		DGBFHM
O=[N+]([O-])c1ccccc1-c1nnc(-c2ccc(O)cc2[O-])s1	ZINC000095589354	185382083	/nfs/dbraw/zinc/38/20/83/185382083.db2.gz	YNBINMFGXHGNKW-UHFFFAOYSA-N	-1	3	315.310	3.192	1	5		DGBFHM