smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1OC(c2ccccc2)(c2ccccc2)CC([O-])=C1SCCc1ccccc1	ZINC000006579530	581099007	/nfs/dbraw/zinc/09/90/07/581099007.db2.gz	OYOJXGMENLRLGF-UHFFFAOYSA-N	-1	1	402.515	5.623	1	30		HKEFMM
O=C1O[C@@](CC2CCCCC2)(c2ccccc2)CC([O-])=C1SCc1ccccc1	ZINC000006580311	581099034	/nfs/dbraw/zinc/09/90/34/581099034.db2.gz	OVKRRWCHHSRVPR-RUZDIDTESA-N	-1	1	408.563	6.502	1	30		HKEFMM
O=C1O[C@@](COc2ccccc2)(c2ccccc2)CC([O-])=C1SCc1ccccc1	ZINC000006580314	581098894	/nfs/dbraw/zinc/09/88/94/581098894.db2.gz	KISLNTMLSCMPHF-VWLOTQADSA-N	-1	1	418.514	5.611	1	30		HKEFMM
O=C1O[C@](CC2CCCCC2)(c2ccccc2)CC([O-])=C1SCc1ccccc1	ZINC000006580325	581098942	/nfs/dbraw/zinc/09/89/42/581098942.db2.gz	OVKRRWCHHSRVPR-VWLOTQADSA-N	-1	1	408.563	6.502	1	30		HKEFMM
O=C1O[C@](COc2ccccc2)(c2ccccc2)CC([O-])=C1SCc1ccccc1	ZINC000006580327	581098960	/nfs/dbraw/zinc/09/89/60/581098960.db2.gz	KISLNTMLSCMPHF-RUZDIDTESA-N	-1	1	418.514	5.611	1	30		HKEFMM
CC[C@@H](C)C(=O)C1=C([O-])[C@H](CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000013308334	571696855	/nfs/dbraw/zinc/69/68/55/571696855.db2.gz	FHYRSQGERVECQU-UXHICEINSA-N	-1	1	414.586	6.237	1	30	endogenous,in-man	HKEFMM
CC[C@@H](C)C([O-])=C1C(=O)[C@H](CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000013308334	571696858	/nfs/dbraw/zinc/69/68/58/571696858.db2.gz	FHYRSQGERVECQU-UXHICEINSA-N	-1	1	414.586	6.237	1	30	endogenous,in-man	HKEFMM
CC[C@H](C)C(=O)C1=C([O-])[C@H](CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000013308336	571696735	/nfs/dbraw/zinc/69/67/35/571696735.db2.gz	FHYRSQGERVECQU-PMACEKPBSA-N	-1	1	414.586	6.237	1	30	endogenous,in-man	HKEFMM
CC[C@H](C)C([O-])=C1C(=O)[C@H](CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000013308336	571696738	/nfs/dbraw/zinc/69/67/38/571696738.db2.gz	FHYRSQGERVECQU-PMACEKPBSA-N	-1	1	414.586	6.237	1	30	endogenous,in-man	HKEFMM
CC[C@@H](C)C(=O)C1=C([O-])[C@@H](CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000013308338	571696530	/nfs/dbraw/zinc/69/65/30/571696530.db2.gz	FHYRSQGERVECQU-WOJBJXKFSA-N	-1	1	414.586	6.237	1	30	endogenous,in-man	HKEFMM
CC[C@@H](C)C([O-])=C1C(=O)[C@@H](CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000013308338	571696535	/nfs/dbraw/zinc/69/65/35/571696535.db2.gz	FHYRSQGERVECQU-WOJBJXKFSA-N	-1	1	414.586	6.237	1	30	endogenous,in-man	HKEFMM
CC[C@H](C)C(=O)C1=C([O-])[C@@H](CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000013308340	571696782	/nfs/dbraw/zinc/69/67/82/571696782.db2.gz	FHYRSQGERVECQU-VQTJNVASSA-N	-1	1	414.586	6.237	1	30	endogenous,in-man	HKEFMM
CC[C@H](C)C([O-])=C1C(=O)[C@@H](CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000013308340	571696784	/nfs/dbraw/zinc/69/67/84/571696784.db2.gz	FHYRSQGERVECQU-VQTJNVASSA-N	-1	1	414.586	6.237	1	30	endogenous,in-man	HKEFMM
C=C(C)[C@H]1Cc2c(c(C(=O)CC(C)C)c([O-])c3c(-c4ccccc4)cc(=O)oc23)O1	ZINC000013429372	291281687	/nfs/dbraw/zinc/28/16/87/291281687.db2.gz	RFHMEYQQYUJGMP-LJQANCHMSA-N	-1	1	404.462	5.274	1	30	biogenic,in-vitro	HKEFMM
C/C=C(\C)CC/C=C(\C)C(=O)OCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000014454970	291281020	/nfs/dbraw/zinc/28/10/20/291281020.db2.gz	HBWJZSWEQJLURT-QIGLBIQCSA-N	-1	1	410.510	5.530	1	30	biogenic,in-vitro	HKEFMM
CC(C)=CC[C@@H]1C[C@@]2(C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)C(C)C)=C2[O-])C1(C)C	ZINC000014514228	291285348	/nfs/dbraw/zinc/28/53/48/291285348.db2.gz	QEYAXWWVLWAZMW-IHMJZKOGSA-N	-1	1	414.586	5.927	1	30	biogenic,in-vitro	HKEFMM
CC(C)=CC[C@@H]1C[C@]2(C)C(=O)C(=C([O-])C(C)C)C(=O)[C@@](CC=C(C)C)(C2=O)C1(C)C	ZINC000014514228	291285350	/nfs/dbraw/zinc/28/53/50/291285350.db2.gz	QEYAXWWVLWAZMW-IHMJZKOGSA-N	-1	1	414.586	5.927	1	30	biogenic,in-vitro	HKEFMM
C=C(C)[C@H]1Cc2c(c(C(=O)[C@@H](C)CC)c([O-])c3c(-c4ccccc4)cc(=O)oc23)O1	ZINC000014585986	291281673	/nfs/dbraw/zinc/28/16/73/291281673.db2.gz	KGQQWXVECQTEJR-KBXCAEBGSA-N	-1	1	404.462	5.274	1	30	biogenic,in-vitro	HKEFMM
CC(C)=CC(=O)c1cc([C@H](C)O[C@@H](C)c2ccc(O)c(C(=O)C=C(C)C)c2)ccc1[O-]	ZINC000014635095	560223391	/nfs/dbraw/zinc/22/33/91/560223391.db2.gz	SHQGDKOMNRCQEQ-ROUUACIJSA-N	-1	1	422.521	6.234	1	30	biogenic,in-vitro	HKEFMM
Cc1ccsc1SC1=C([O-])C[C@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000026173043	581094122	/nfs/dbraw/zinc/09/41/22/581094122.db2.gz	KCVAVUGEFPXQAM-XMMPIXPASA-N	-1	1	422.571	6.393	1	30		HKEFMM
Cc1ccsc1SC1=C([O-])C[C@@](CCc2ccccc2)(c2ccccc2)OC1=O	ZINC000026173048	581094098	/nfs/dbraw/zinc/09/40/98/581094098.db2.gz	KCVAVUGEFPXQAM-DEOSSOPVSA-N	-1	1	422.571	6.393	1	30		HKEFMM
C=C(C)[C@H](CC=C(C)C)Cc1c([O-])c2c(O)cc(-c3ccc(O)cc3O)oc-2cc1=O	ZINC000033832197	291281733	/nfs/dbraw/zinc/28/17/33/291281733.db2.gz	BEKAYYCNIPENDS-OAHLLOKOSA-N	-1	1	422.477	5.374	1	30	biogenic,in-vitro	HKEFMM
CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1[O-]	ZINC000036425350	291285064	/nfs/dbraw/zinc/28/50/64/291285064.db2.gz	AVOJMEPPTDIWFH-IQGLISFBSA-N	-1	1	416.558	5.119	1	30	biogenic,in-vitro	HKEFMM
CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]2(CC=C(C)C)C([O-])=C(C(=O)C(C)C)C1=O	ZINC000036425350	291285065	/nfs/dbraw/zinc/28/50/65/291285065.db2.gz	AVOJMEPPTDIWFH-IQGLISFBSA-N	-1	1	416.558	5.119	1	30	biogenic,in-vitro	HKEFMM
CCCCCCCC/C=C\CCCCCCCC(=O)NCC[C@@H](O)[P@](=O)([O-])O	ZINC000038153226	541109313	/nfs/dbraw/zinc/10/93/13/541109313.db2.gz	MZENGNOXTCCUDF-YUQDSPFASA-N	-1	1	419.543	5.026	1	30		HKEFMM
CCCCCCCC/C=C\CCCCCCCC(=O)NCC[C@H](O)[P@](=O)([O-])O	ZINC000038153230	541109276	/nfs/dbraw/zinc/10/92/76/541109276.db2.gz	MZENGNOXTCCUDF-VFCOFNOGSA-N	-1	1	419.543	5.026	1	30		HKEFMM
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[P@](=O)([O-])O	ZINC000038153239	541109104	/nfs/dbraw/zinc/10/91/04/541109104.db2.gz	OGYVFRIFTOYZBU-KTKRTIGZSA-N	-1	1	403.544	5.708	1	30		HKEFMM
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CO[P@](=O)([O-])O1	ZINC000040164579	571757033	/nfs/dbraw/zinc/75/70/33/571757033.db2.gz	BAAJXXGEGGUMMX-HXUWFJFHSA-N	-1	1	420.527	6.307	1	30	endogenous,in-man	HKEFMM
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1CO[P@](=O)([O-])O1	ZINC000040164580	571757068	/nfs/dbraw/zinc/75/70/68/571757068.db2.gz	BAAJXXGEGGUMMX-FQEVSTJZSA-N	-1	1	420.527	6.307	1	30	endogenous,in-man	HKEFMM
CC(C)=CCC1=C2OC(C)(C)C=C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-]	ZINC000040409672	291284715	/nfs/dbraw/zinc/28/47/15/291284715.db2.gz	WOAGFYGUGHOSMR-AREMUKBSSA-N	-1	1	412.570	6.315	1	30	biogenic,in-vitro	HKEFMM
CC(C)=CCC1=C2OC(C)(C)C=C[C@]2(CC=C(C)C)C([O-])=C(C(=O)CC(C)C)C1=O	ZINC000040409672	291284716	/nfs/dbraw/zinc/28/47/16/291284716.db2.gz	WOAGFYGUGHOSMR-AREMUKBSSA-N	-1	1	412.570	6.315	1	30	biogenic,in-vitro	HKEFMM
CCCCCCCCCCCCCC[P@](=O)([O-])C[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000043356631	717128986	/nfs/dbraw/zinc/12/89/86/717128986.db2.gz	BHJOYFXNSXEEEI-NRFANRHFSA-O	-1	1	420.595	5.755	1	30		HKEFMM
CCCCCCCCCCCCCC[P@](=O)([O-])C[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000043356632	717129033	/nfs/dbraw/zinc/12/90/33/717129033.db2.gz	BHJOYFXNSXEEEI-OAQYLSRUSA-O	-1	1	420.595	5.755	1	30		HKEFMM
C=C(C)[C@H](C=C(C)C)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2O)c1[O-]	ZINC000059588768	291281418	/nfs/dbraw/zinc/28/14/18/291281418.db2.gz	XHQHYVKZCPBBIY-UGAXZCSASA-N	-1	1	424.493	5.115	1	30	biogenic,in-vitro	HKEFMM
CCCCCCCCCCCCCCCc1cc(O)c2c([O-])c(C)c(=O)c(C)c-2o1	ZINC000085568654	291291452	/nfs/dbraw/zinc/29/14/52/291291452.db2.gz	ILKFCMDDJGQPBJ-UHFFFAOYSA-N	-1	1	416.602	7.455	1	30	biogenic,in-vitro	HKEFMM
C=C(C)/C=C\c1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc(CC=C(C)C)c1OC	ZINC000095909913	291281168	/nfs/dbraw/zinc/28/11/68/291281168.db2.gz	NCRSCUAICIRLHP-SJEJWHSFSA-N	-1	1	420.505	5.911	1	30	biogenic,in-vitro	HKEFMM
CC(C)=CCCc1c(C)cc(O)c2c([O-])c3c(cc12)[C@@H](CCC=C(C)C)C(=O)CC3=O	ZINC000100003106	291285375	/nfs/dbraw/zinc/28/53/75/291285375.db2.gz	NEUVNIXYCJBWMR-LJQANCHMSA-N	-1	1	420.549	6.926	1	30	biogenic,in-vitro	HKEFMM
CC(C)=CCCc1c(C)cc(O)c2c([O-])c3c(cc12)[C@H](CCC=C(C)C)C(=O)CC3=O	ZINC000100003278	291285402	/nfs/dbraw/zinc/28/54/02/291285402.db2.gz	NEUVNIXYCJBWMR-IBGZPJMESA-N	-1	1	420.549	6.926	1	30	biogenic,in-vitro	HKEFMM
C/C=C(\C)CC/C=C(\C)C(=O)OCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000100076927	291281119	/nfs/dbraw/zinc/28/11/19/291281119.db2.gz	CEPGYONTKGWENW-QIGLBIQCSA-N	-1	1	410.510	5.373	1	30	biogenic,in-vitro	HKEFMM
CC(C)=CCC1C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1[O-]	ZINC000100772712	571816533	/nfs/dbraw/zinc/81/65/33/571816533.db2.gz	FJDKDBGVEXNOEZ-HXUWFJFHSA-N	-1	1	400.559	5.847	1	30	endogenous,in-man	HKEFMM
CC(C)=CCC1C(=O)C(=C([O-])C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000100772712	571816534	/nfs/dbraw/zinc/81/65/34/571816534.db2.gz	FJDKDBGVEXNOEZ-HXUWFJFHSA-N	-1	1	400.559	5.847	1	30	endogenous,in-man	HKEFMM
CC(C)=CCC1C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1[O-]	ZINC000100772713	571816362	/nfs/dbraw/zinc/81/63/62/571816362.db2.gz	FJDKDBGVEXNOEZ-FQEVSTJZSA-N	-1	1	400.559	5.847	1	30	endogenous,in-man	HKEFMM
CC(C)=CCC1C(=O)C(=C([O-])C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000100772713	571816363	/nfs/dbraw/zinc/81/63/63/571816363.db2.gz	FJDKDBGVEXNOEZ-FQEVSTJZSA-N	-1	1	400.559	5.847	1	30	endogenous,in-man	HKEFMM
CC(C)=CC[C@]12C[C@@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2[O-]	ZINC000100783210	571839119	/nfs/dbraw/zinc/83/91/19/571839119.db2.gz	OIQBFSJIAYCREW-DPOKWSEZSA-N	-1	1	416.558	5.216	1	30	endogenous,in-man	HKEFMM
CC(C)=CC[C@]12C[C@@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C([O-])=C(C(=O)C(C)C)C2=O	ZINC000100783210	571839122	/nfs/dbraw/zinc/83/91/22/571839122.db2.gz	OIQBFSJIAYCREW-DPOKWSEZSA-N	-1	1	416.558	5.216	1	30	endogenous,in-man	HKEFMM
CC(C)=CC[C@]12C[C@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2[O-]	ZINC000100783211	571839111	/nfs/dbraw/zinc/83/91/11/571839111.db2.gz	OIQBFSJIAYCREW-FUMQJTLXSA-N	-1	1	416.558	5.216	1	30	endogenous,in-man	HKEFMM
CC(C)=CC[C@]12C[C@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C([O-])=C(C(=O)C(C)C)C2=O	ZINC000100783211	571839115	/nfs/dbraw/zinc/83/91/15/571839115.db2.gz	OIQBFSJIAYCREW-FUMQJTLXSA-N	-1	1	416.558	5.216	1	30	endogenous,in-man	HKEFMM
CC(C)=CC[C@@]12C[C@@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2[O-]	ZINC000100783213	571839102	/nfs/dbraw/zinc/83/91/02/571839102.db2.gz	OIQBFSJIAYCREW-RPPIVITFSA-N	-1	1	416.558	5.216	1	30	endogenous,in-man	HKEFMM
CC(C)=CC[C@@]12C[C@@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C([O-])=C(C(=O)C(C)C)C2=O	ZINC000100783213	571839104	/nfs/dbraw/zinc/83/91/04/571839104.db2.gz	OIQBFSJIAYCREW-RPPIVITFSA-N	-1	1	416.558	5.216	1	30	endogenous,in-man	HKEFMM
CC(C)=CC[C@@]12C[C@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2[O-]	ZINC000100783216	571839127	/nfs/dbraw/zinc/83/91/27/571839127.db2.gz	OIQBFSJIAYCREW-UZEJHQAJSA-N	-1	1	416.558	5.216	1	30	endogenous,in-man	HKEFMM
CC(C)=CC[C@@]12C[C@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C([O-])=C(C(=O)C(C)C)C2=O	ZINC000100783216	571839128	/nfs/dbraw/zinc/83/91/28/571839128.db2.gz	OIQBFSJIAYCREW-UZEJHQAJSA-N	-1	1	416.558	5.216	1	30	endogenous,in-man	HKEFMM
CC(C)=CC[C@]12C[C@@H](C(C)C)OC1=C(C[C@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2[O-]	ZINC000104378441	571843135	/nfs/dbraw/zinc/84/31/35/571843135.db2.gz	OIQBFSJIAYCREW-YYULODDRSA-N	-1	1	416.558	5.216	1	30	endogenous,in-man	HKEFMM
CC(C)=CC[C@]12C[C@@H](C(C)C)OC1=C(C[C@H]1OC1(C)C)C([O-])=C(C(=O)C(C)C)C2=O	ZINC000104378441	571843137	/nfs/dbraw/zinc/84/31/37/571843137.db2.gz	OIQBFSJIAYCREW-YYULODDRSA-N	-1	1	416.558	5.216	1	30	endogenous,in-man	HKEFMM
CC(C)=CC[C@]12C[C@H](C(C)C)OC1=C(C[C@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2[O-]	ZINC000104378445	571843179	/nfs/dbraw/zinc/84/31/79/571843179.db2.gz	OIQBFSJIAYCREW-QJMRKGMQSA-N	-1	1	416.558	5.216	1	30	endogenous,in-man	HKEFMM
CC(C)=CC[C@]12C[C@H](C(C)C)OC1=C(C[C@H]1OC1(C)C)C([O-])=C(C(=O)C(C)C)C2=O	ZINC000104378445	571843183	/nfs/dbraw/zinc/84/31/83/571843183.db2.gz	OIQBFSJIAYCREW-QJMRKGMQSA-N	-1	1	416.558	5.216	1	30	endogenous,in-man	HKEFMM
CCCCCCCCCCCCCCO[P@](=O)([O-])O[C@H](CC(=O)[O-])[N+](C)(C)C	ZINC000136949727	717150628	/nfs/dbraw/zinc/15/06/28/717150628.db2.gz	YHTARFWBLUDQLY-LJQANCHMSA-O	-1	1	424.539	5.328	1	30	investigational	HKEFMM