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(C)[C@@H]1Cc2c(oc3cc([O-])cc([O-])c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3	ZINC000013373268	562985738	/nfs/dbraw/zinc/98/57/38/562985738.db2.gz	UIBUSXFOXNXBAR-ZDUSSCGKSA-N	-2	3	434.444	4.682	1	30		IJEFHL
O=C(C=Cc1cccc(OCc2ccc3ccccc3n2)c1)c1cc(-c2nn[n-]n2)ccc1[O-]	ZINC000013761566	563005269	/nfs/dbraw/zinc/00/52/69/563005269.db2.gz	JHGLTDMWVRBYTB-XYOKQWHBSA-N	-2	3	449.470	4.596	1	30		IJEFHL
CCCCCCCC/C=C/CCCCCCCCNC(=O)[C@@H](N)COP(=O)([O-])[O-]	ZINC000043463124	563120554	/nfs/dbraw/zinc/12/05/54/563120554.db2.gz	XTPZCOHGVAZMJB-XTXLJPNXSA-N	-2	3	434.558	4.577	1	30		IJEFHL
CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1[C@H](O)CP(=O)([O-])[O-]	ZINC000043640910	563121034	/nfs/dbraw/zinc/12/10/34/563121034.db2.gz	VDNUOTUEHHFXCO-LEWJYISDSA-N	-2	3	433.570	4.997	1	30		IJEFHL
COc1cccc2c(/C=C/C(=O)c3cc(Br)cc(C(=O)[O-])c3[O-])cccc12	ZINC000066078046	563157760	/nfs/dbraw/zinc/15/77/60/563157760.db2.gz	MDFNJCSFLCPRHL-CMDGGOBGSA-N	-2	3	427.250	4.911	1	30		IJEFHL
CCCCCCCCCCCCCCCCCCNC(=O)[C@H](N)COP(=O)([O-])[O-]	ZINC000043462956	563120525	/nfs/dbraw/zinc/12/05/25/563120525.db2.gz	ONJBMTZEYAIDNR-HXUWFJFHSA-N	-2	3	436.574	4.801	1	30		IJEFHL
CCCCCCCCCCCCCCCC(=O)N1CCC[C@@H]1[C@H](O)CP(=O)([O-])[O-]	ZINC000043640909	563121019	/nfs/dbraw/zinc/12/10/19/563121019.db2.gz	VDNUOTUEHHFXCO-NHCUHLMSSA-N	-2	3	433.570	4.997	1	30		IJEFHL
C/C(=N/[N-]c1nc(-c2cc3ccccc3oc2=O)cs1)c1cc2ccc([O-])cc2oc1=O	ZINC000072114427	563163655	/nfs/dbraw/zinc/16/36/55/563163655.db2.gz	PLAFSMCUFLUJAX-ROTLSHHCSA-N	-2	3	445.456	4.565	1	30		IJEFHL
N#Cc1c(=O)[n-]c(-c2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)cc1-c1cccnc1	ZINC000045298450	563128848	/nfs/dbraw/zinc/12/88/48/563128848.db2.gz	UIOKAVLYCUDPMB-UHFFFAOYSA-N	-2	3	433.423	4.867	1	30		IJEFHL
COc1cc(/C=C/C(=O)c2ccc([O-])cc2)ccc1OCc1nnc(-c2ccccc2[O-])o1	ZINC000066252425	563160155	/nfs/dbraw/zinc/16/01/55/563160155.db2.gz	OYSCMDWEAIAVHU-WUXMJOGZSA-N	-2	3	444.443	4.632	1	30		IJEFHL
C=C(C)[C@H](O)Cc1c([O-])c(CC=C(C)C)c2occ(-c3ccc([O-])cc3)c(=O)c2c1OC	ZINC000014780956	291386608	/nfs/dbraw/zinc/38/66/08/291386608.db2.gz	MGGKKQSMNYJQEX-OAQYLSRUSA-N	-2	3	436.504	4.868	1	30	biogenic,in-vitro	IJEFHL
CCCCCCCCCCCCCCCC[NH2+]CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000071330483	563162485	/nfs/dbraw/zinc/16/24/85/563162485.db2.gz	COQXHRWQBQYKCN-UHFFFAOYSA-N	-3	3	429.475	4.739	1	30		IJEFHL
C=C(C)[C@@H](O)Cc1c([O-])c(CC=C(C)C)c(OC)c2c(=O)c(-c3ccc([O-])cc3)coc12	ZINC000014780970	291386604	/nfs/dbraw/zinc/38/66/04/291386604.db2.gz	DNAYEEIMWQDAPB-NRFANRHFSA-N	-2	3	436.504	4.868	1	30	biogenic,in-vitro	IJEFHL
CCCCCCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)([O-])[O-])cc1	ZINC000038155353	563096748	/nfs/dbraw/zinc/09/67/48/563096748.db2.gz	LEXPXIZYFRSZSD-HXUWFJFHSA-N	-2	3	428.510	4.525	1	30		IJEFHL
O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2cccc(OC(F)(F)F)c2)c1[O-]	ZINC000066098315	563157998	/nfs/dbraw/zinc/15/79/98/563157998.db2.gz	CRZJOWGXXWBYFY-SNAWJCMRSA-N	-2	3	431.160	4.648	1	30		IJEFHL
O=C(C=Cc1ccc(OCc2ccc3ccccc3n2)cc1)c1cc(-c2nn[n-]n2)ccc1[O-]	ZINC000003949303	562939781	/nfs/dbraw/zinc/93/97/81/562939781.db2.gz	RQGVZKQWFKFPHB-NTUHNPAUSA-N	-2	3	449.470	4.596	1	30		IJEFHL
O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2cccc(Br)c2)c1[O-]	ZINC000066073974	563157308	/nfs/dbraw/zinc/15/73/08/563157308.db2.gz	KGKZSVBVXSAVOB-SNAWJCMRSA-N	-2	3	426.060	4.512	1	30		IJEFHL
CC(C)(CNC(=O)c1ccc2ccccc2c1[O-])CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000082149227	563172964	/nfs/dbraw/zinc/17/29/64/563172964.db2.gz	NDCJHHRTICGYAL-UHFFFAOYSA-N	-2	3	429.472	4.583	1	30		IJEFHL
CC(C)(CNC(=O)c1ccc2ccccc2c1[O-])CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000082149227	563172966	/nfs/dbraw/zinc/17/29/66/563172966.db2.gz	NDCJHHRTICGYAL-UHFFFAOYSA-N	-2	3	429.472	4.583	1	30		IJEFHL
C=C(C)[C@H]1Cc2c([O-])c3c(=O)cc(OC)cc-3oc2-c2c([O-])c3c(c(O)c21)OC(C)(C)C=C3	ZINC000013373267	574413183	/nfs/dbraw/zinc/41/31/83/574413183.db2.gz	CNWSDOLXOOXOCZ-CQSZACIVSA-N	-2	3	448.471	4.985	1	30	endogenous,in-man	IJEFHL
C=C(C)[C@@H]1Cc2c([O-])c3c(=O)cc(OC)cc-3oc2-c2c([O-])c3c(c(O)c21)OC(C)(C)C=C3	ZINC000013373266	574413211	/nfs/dbraw/zinc/41/32/11/574413211.db2.gz	CNWSDOLXOOXOCZ-AWEZNQCLSA-N	-2	3	448.471	4.985	1	30	endogenous,in-man	IJEFHL
C=C(C)[C@H]1Cc2c(oc3cc([O-])cc([O-])c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3	ZINC000013373269	562985746	/nfs/dbraw/zinc/98/57/46/562985746.db2.gz	UIBUSXFOXNXBAR-CYBMUJFWSA-N	-2	3	434.444	4.682	1	30		IJEFHL
CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1[C@@H](O)CP(=O)([O-])[O-]	ZINC000043640912	563121001	/nfs/dbraw/zinc/12/10/01/563121001.db2.gz	VDNUOTUEHHFXCO-SFTDATJTSA-N	-2	3	433.570	4.997	1	30		IJEFHL
CCCCCCCCCCCCCCCC(=O)N1CCC[C@@H]1[C@@H](O)CP(=O)([O-])[O-]	ZINC000043640911	563121006	/nfs/dbraw/zinc/12/10/06/563121006.db2.gz	VDNUOTUEHHFXCO-RTWAWAEBSA-N	-2	3	433.570	4.997	1	30		IJEFHL
O=C([O-])C(Cc1ccccc1[N+](=O)[O-])=N[N-]c1nc(-c2ccc3ccccc3c2)cs1	ZINC000038226043	563097112	/nfs/dbraw/zinc/09/71/12/563097112.db2.gz	MWYBZEVDXGIDDC-HKOYGPOVSA-N	-2	3	432.461	4.967	1	30		IJEFHL