smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCc1c2c(c(=O)c3c([O-])c4cc5c(c(O)c4oc1-3)OC(C)(C)C=C5)C=CC(C)(C)O2	ZINC000013382720	291563735	/nfs/dbraw/zinc/56/37/35/291563735.db2.gz	NOGPWNDHSHIXIK-UHFFFAOYSA-N	-1	3	460.526	6.235	1	5	biogenic,in-vitro	JKBFHM
COc1ccc2c(ccc3c(-c4c(O)cc(OC)c5c6ccc(O)cc6ccc45)c([O-])cc(OC)c23)c1	ZINC000015274408	563011609	/nfs/dbraw/zinc/01/16/09/563011609.db2.gz	RAUMZOBPMPBWRG-UHFFFAOYSA-N	-1	3	492.527	7.109	1	5	biogenic,in-vitro	JKBFHM
COc1ccc2c(ccc3c(-c4c([O-])cc(OC)c5c6ccc(O)cc6ccc45)c(O)cc(OC)c23)c1	ZINC000015274408	563011610	/nfs/dbraw/zinc/01/16/10/563011610.db2.gz	RAUMZOBPMPBWRG-UHFFFAOYSA-N	-1	3	492.527	7.109	1	5	biogenic,in-vitro	JKBFHM
CC(C)=CCc1c(O)c2c(c3oc4cc5c(c(=O)c-4c([O-])c13)C=CC(C)(C)O5)C=CC(C)(C)O2	ZINC000014586286	560222551	/nfs/dbraw/zinc/22/25/51/560222551.db2.gz	YXCXOSIXGSUDDV-UHFFFAOYSA-N	-1	3	460.526	6.235	1	5	biogenic,in-vitro	JKBFHM
CC(C)=CCc1c(O)c2c(c3oc4cc5c(c([O-])c4c(=O)c13)C=CC(C)(C)O5)C=CC(C)(C)O2	ZINC000014586286	560222552	/nfs/dbraw/zinc/22/25/52/560222552.db2.gz	YXCXOSIXGSUDDV-UHFFFAOYSA-N	-1	3	460.526	6.235	1	5	biogenic,in-vitro	JKBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1COC[C@@H]3N1Cc1ccccc1	ZINC000027554246	563046294	/nfs/dbraw/zinc/04/62/94/563046294.db2.gz	WRIMTZUGSPTTJW-ZRZAMGCNSA-N	-1	3	498.542	5.329	1	5		JKBFHM
O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])cc1	ZINC000035850379	563120748	/nfs/dbraw/zinc/12/07/48/563120748.db2.gz	FBEVLWNHYOEBFH-KGVSQERTSA-N	-1	3	468.391	5.520	1	5		JKBFHM
COc1cc2c(=O)c3c(O)c(CCC=C(C)C)c4c(c3oc2c([O-])c1OC)C=CC(C)(C)O4	ZINC000095485973	291590186	/nfs/dbraw/zinc/59/01/86/291590186.db2.gz	LOOFUGRWGAKWBH-UHFFFAOYSA-N	-1	3	452.503	5.458	1	5	biogenic,in-vitro	JKBFHM
O=C1[N-]C(=O)c2c3c4ccccc4n4c3c3c(c5ccccc5n3[C@@H]3CC[C@H]4N3Cc3ccccc3)c21	ZINC000027549498	563045960	/nfs/dbraw/zinc/04/59/60/563045960.db2.gz	FXBUSWYKVIRYNT-ZRZAMGCNSA-N	-1	3	482.543	6.093	1	5		JKBFHM
COc1c(OC(C)C)cc2oc3cc(OC(C)C)c(CC=C(C)C)c(=O)c-3c([O-])c2c1CC=C(C)C	ZINC000040872702	563151503	/nfs/dbraw/zinc/15/15/03/563151503.db2.gz	ULAWVIJYOOSDRZ-UHFFFAOYSA-N	-1	3	494.628	7.252	1	5		JKBFHM
COc1c(OC(C)C)cc2oc3cc(OC(C)C)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	ZINC000040872702	563151504	/nfs/dbraw/zinc/15/15/04/563151504.db2.gz	ULAWVIJYOOSDRZ-UHFFFAOYSA-N	-1	3	494.628	7.252	1	5		JKBFHM
Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1C=C([O-])c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1	ZINC000040917682	563155887	/nfs/dbraw/zinc/15/58/87/563155887.db2.gz	SGGSMDRHYNUCIO-UHFFFAOYSA-N	-1	3	465.849	6.007	1	5		JKBFHM
O=C1[N-]C(=O)c2c3c4ccccc4n4c3c3c(c5ccccc5n3[C@@H]3CCC[C@H]4N3Cc3ccccc3)c21	ZINC000027550529	563045943	/nfs/dbraw/zinc/04/59/43/563045943.db2.gz	STORFWAPAZBRBZ-PSWAGMNNSA-N	-1	3	496.570	6.483	1	5		JKBFHM
CCOc1cc2oc3cc(OCC)c(OC)c(CC=C(C)C)c3c([O-])c-2c(=O)c1CC=C(C)C	ZINC000039166366	563136250	/nfs/dbraw/zinc/13/62/50/563136250.db2.gz	URKKQYOYBPWWGJ-UHFFFAOYSA-N	-1	3	466.574	6.475	1	5		JKBFHM
CCOc1cc2oc3cc(OCC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C	ZINC000039166366	563136251	/nfs/dbraw/zinc/13/62/51/563136251.db2.gz	URKKQYOYBPWWGJ-UHFFFAOYSA-N	-1	3	466.574	6.475	1	5		JKBFHM
O=C([N-]c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl	ZINC000013487485	562967757	/nfs/dbraw/zinc/96/77/57/562967757.db2.gz	WNZKUFMPFXHFKL-UHFFFAOYSA-N	-1	3	486.336	6.621	1	5		JKBFHM
COc1cc([O-])c(Oc2cc3c(c(OC)c2)-c2ccc(O)cc2CC3)c2ccc3cc(O)ccc3c12	ZINC000013378521	291590176	/nfs/dbraw/zinc/59/01/76/291590176.db2.gz	RZEWBLKZBGFDET-UHFFFAOYSA-N	-1	3	480.516	6.685	1	5	biogenic,in-vitro	JKBFHM
CCCOc1cc2oc3cc(OCCC)c(OC)c(CC=C(C)C)c3c([O-])c-2c(=O)c1CC=C(C)C	ZINC000039167015	563136309	/nfs/dbraw/zinc/13/63/09/563136309.db2.gz	QFIAFTUAZWLFHG-UHFFFAOYSA-N	-1	3	494.628	7.255	1	5		JKBFHM
CCCOc1cc2oc3cc(OCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C	ZINC000039167015	563136311	/nfs/dbraw/zinc/13/63/11/563136311.db2.gz	QFIAFTUAZWLFHG-UHFFFAOYSA-N	-1	3	494.628	7.255	1	5		JKBFHM