smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1C(=O)[O-]	ZINC000085529934	291147722	/nfs/dbraw/zinc/14/77/22/291147722.db2.gz	IXDZSQUQSCLSSD-MDZDMXLPSA-N	-1	0	390.564	6.986	1	30	endogenous,in-man	GKEFRM
N#Cc1c(=O)[n-]c2c(c1-c1ccc(Cl)cc1)CCCc1ccc([N+](=O)[O-])cc1-2	ZINC000001659546	209334676	/nfs/dbraw/zinc/33/46/76/209334676.db2.gz	XZRQCANYFVRNAA-UHFFFAOYSA-N	-1	0	391.814	5.043	1	30		GKEFRM
CC(C)=CCC1(CC=C(C)C)C(=O)CC(=O)c2c(O)c3c(O)cc(C)cc3cc21	ZINC000100658934	212116239	/nfs/dbraw/zinc/11/62/39/212116239.db2.gz	YMNIXNKCFMKXSJ-UHFFFAOYSA-N	-1	0	392.495	6.148	1	30		GKEFRM
CC#C[C@@H](CC(=O)[O-])c1ccc(Oc2ccc(C(F)(F)F)c3ccccc23)cc1	ZINC000071340337	212057198	/nfs/dbraw/zinc/05/71/98/212057198.db2.gz	IUINAKSQPMKJJM-INIZCTEOSA-N	-1	0	398.380	6.233	1	30		GKEFRM
CC#C[C@H](CC(=O)[O-])c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1	ZINC000071332597	212056765	/nfs/dbraw/zinc/05/67/65/212056765.db2.gz	KJKPJGXGFQYFKV-GFCCVEGCSA-N	-1	0	383.753	5.128	1	30		GKEFRM
O=C([O-])c1ccccc1N=NC(c1ccccc1)c1ccc(Br)cc1	ZINC000004738378	204070291	/nfs/dbraw/zinc/07/02/91/204070291.db2.gz	FAXLJAQFSCZRDA-NMWGTECJSA-N	-1	0	395.256	5.012	1	30		GKEFRM
CCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)[O-])cc21	ZINC000044018593	205084566	/nfs/dbraw/zinc/08/45/66/205084566.db2.gz	YKVKEAZDIIKMGP-INIZCTEOSA-N	-1	0	385.935	6.997	1	30		GKEFRM
CCCCCC/C=C\CCCCCCCCCCCCC#C[C@@H](O)C(=O)[O-]	ZINC000044404060	205084646	/nfs/dbraw/zinc/08/46/46/205084646.db2.gz	JAHNZBCDKPZQAS-XBKFQHLESA-N	-1	0	378.597	6.643	1	30		GKEFRM
N#Cc1ccc2cc(C(=O)Nc3ccc(-c4cccc(C(=O)[O-])c4)cc3)ccc2c1	ZINC000073198535	205356333	/nfs/dbraw/zinc/35/63/33/205356333.db2.gz	XONWOWIZIIMIRZ-UHFFFAOYSA-N	-1	0	392.414	5.329	1	30		GKEFRM
CCCCCCCCCCOc1cccc([O-])c1C(=O)/C=C/c1cccc(O)c1	ZINC000084671421	205397496	/nfs/dbraw/zinc/39/74/96/205397496.db2.gz	CYBMUVJQJDSSPL-WUKNDPDISA-N	-1	0	396.527	6.513	1	30		GKEFRM
CC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@H]1C(=O)[O-]	ZINC000071331202	206209440	/nfs/dbraw/zinc/20/94/40/206209440.db2.gz	KWFJLSULJSAXSS-HNAYVOBHSA-N	-1	0	394.776	5.517	1	30		GKEFRM
O=C([O-])c1cc2c(cc1O)oc(-c1ccccc1)c2C#Cc1cc(F)cc(F)c1	ZINC000095597373	206217278	/nfs/dbraw/zinc/21/72/78/206217278.db2.gz	QRYRNLXHTNVLET-UHFFFAOYSA-N	-1	0	390.341	5.182	1	30		GKEFRM
Cc1ccccc1S[C@@H](c1ccccc1)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000095593748	211281017	/nfs/dbraw/zinc/28/10/17/211281017.db2.gz	SMPAEWZVRFFXLG-DEOSSOPVSA-N	-1	0	386.472	5.720	1	30		GKEFRM
CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](CC(C)C)C(=O)[O-]	ZINC000066058785	211000289	/nfs/dbraw/zinc/00/02/89/211000289.db2.gz	QTCPFCYZZJFWOO-LJQANCHMSA-N	-1	0	383.573	5.262	1	30		GKEFRM
Cc1cc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@H]2c2ccc(F)cc2)ccc1C#N	ZINC000058576529	210923277	/nfs/dbraw/zinc/92/32/77/210923277.db2.gz	YQJHZNMWSIDPHD-QHCPKHFHSA-N	-1	0	399.425	5.060	1	30		GKEFRM
Cc1ccc(SC2=C(Cl)C(=O)c3nc(-c4ccccc4)[n-]c3C2=O)cc1	ZINC000029048583	207354115	/nfs/dbraw/zinc/35/41/15/207354115.db2.gz	BTARIKYTCLNIIV-UHFFFAOYSA-N	-1	0	380.856	5.007	1	30		GKEFRM
CC(C)=CCC[C@]1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccc(F)cc3)ccc2O1	ZINC000095589615	208236364	/nfs/dbraw/zinc/23/63/64/208236364.db2.gz	CULJPUWLFNIKRJ-CUVMYHFPSA-N	-1	0	392.470	6.338	1	30		GKEFRM
CCCCCCCCCCOc1ccc(C(=O)c2ccccc2)cc1CC(=O)[O-]	ZINC000043307439	221948028	/nfs/dbraw/zinc/94/80/28/221948028.db2.gz	VUJRVVLRFCUBIT-UHFFFAOYSA-N	-1	0	396.527	6.064	1	30		GKEFRM
COc1cc([O-])c(C(=O)/C=C/C=C(\Cl)c2ccc(Cl)cc2)c(OC)c1	ZINC000049808317	222003256	/nfs/dbraw/zinc/00/32/56/222003256.db2.gz	YXQFMWMNCPMDLP-MUKQYHNNSA-N	-1	0	379.239	5.082	1	30		GKEFRM
CC#C[C@@H](CC(=O)[O-])c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1	ZINC000071332595	222181296	/nfs/dbraw/zinc/18/12/96/222181296.db2.gz	KJKPJGXGFQYFKV-LBPRGKRZSA-N	-1	0	383.753	5.128	1	30		GKEFRM
O=C1c2ccccc2C(=O)C([C@@H](Sc2ccc(F)cc2)c2ccccc2)=C1[O-]	ZINC000095596647	222358272	/nfs/dbraw/zinc/35/82/72/222358272.db2.gz	SAQBGMMZRGDHCN-QHCPKHFHSA-N	-1	0	390.435	5.550	1	30		GKEFRM
CC1=C(C)C(=O)C([C@@H](CCCCC(C)(C)C(=O)[O-])c2ccccc2)=C(C)C1=O	ZINC000100820294	222464215	/nfs/dbraw/zinc/46/42/15/222464215.db2.gz	YKBPESBANJTLRV-IBGZPJMESA-N	-1	0	382.500	5.246	1	30		GKEFRM
C=CCCCCCOC(=O)[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCC(=O)[O-]	ZINC000014822858	571724832	/nfs/dbraw/zinc/72/48/32/571724832.db2.gz	PASMASQJCDKBJK-PCCBWWKXSA-N	-1	0	382.585	6.390	1	30	endogenous,in-man	GKEFRM
C=C[C@]12CC[C@@H]3[C@](C)(C(=O)OCC)CCC[C@@]3(C)[C@@H]1CC[C@](C)(C(=O)[O-])C2	ZINC000040872759	212042626	/nfs/dbraw/zinc/04/26/26/212042626.db2.gz	UWGUULIXNRVGEV-UUJQYYJQSA-N	-1	0	376.537	5.219	1	30		GKEFRM
CC(C)N(C(=O)C1CCCCCC1)c1cc(C#CC(C)(C)C)sc1C(=O)[O-]	ZINC000103267225	209142153	/nfs/dbraw/zinc/14/21/53/209142153.db2.gz	GPEGOJFBMAUPSP-UHFFFAOYSA-N	-1	0	389.561	5.556	1	30		GKEFRM
CCCc1ccc(-c2ccc(NC3=C([O-])C(=O)c4ccccc4C3=O)cc2)cc1	ZINC000084712115	205398444	/nfs/dbraw/zinc/39/84/44/205398444.db2.gz	DOAFQHCAPXWBPD-UHFFFAOYSA-N	-1	0	383.447	5.567	1	30		GKEFRM
O=C([O-])c1cc2c(cc1O)oc(-c1ccccc1)c2C#Cc1cccc(Cl)c1	ZINC000095595230	206217766	/nfs/dbraw/zinc/21/77/66/206217766.db2.gz	HGVQYZBTBWAEFA-UHFFFAOYSA-N	-1	0	388.806	5.557	1	30		GKEFRM
CC(C)N(C(=O)[C@H]1[C@@H]2CCCC[C@@H]21)c1cc(C#CC(C)(C)C)sc1C(=O)[O-]	ZINC000103267227	206230789	/nfs/dbraw/zinc/23/07/89/206230789.db2.gz	FAQCAJLZWJZMPB-VQFNDLOPSA-N	-1	0	387.545	5.022	1	30		GKEFRM
CC1(C)CC=C(c2cccs2)c2cc(C#Cc3ccc(C(=O)[O-])cc3)ccc21	ZINC000013760599	206246993	/nfs/dbraw/zinc/24/69/93/206246993.db2.gz	CSXNWQRUNINKML-UHFFFAOYSA-N	-1	0	384.500	5.959	1	30		GKEFRM
CC1=C(C)C(=O)C([C@@H](CCCCCCCCC(=O)[O-])c2ccccc2)=C(C)C1=O	ZINC000101238428	211397302	/nfs/dbraw/zinc/39/73/02/211397302.db2.gz	OOTATDSSYCASTK-NRFANRHFSA-N	-1	0	396.527	5.780	1	30		GKEFRM
COc1ccc(Br)cc1/C=C/C(=O)c1ccc2ccccc2c1[O-]	ZINC000096923910	211352079	/nfs/dbraw/zinc/35/20/79/211352079.db2.gz	NCTUZGOXEVVJAS-JXMROGBWSA-N	-1	0	383.241	5.213	1	30		GKEFRM
N#Cc1cc(/C=C/C(=O)[O-])ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1	ZINC000082154211	211163984	/nfs/dbraw/zinc/16/39/84/211163984.db2.gz	UDDOWELGBISNRC-QHHAFSJGSA-N	-1	0	399.490	5.496	1	30		GKEFRM
CC#C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@@H]1C(=O)[O-]	ZINC000071341118	209110849	/nfs/dbraw/zinc/11/08/49/209110849.db2.gz	KWFJLSULJSAXSS-DNVCBOLYSA-N	-1	0	394.776	5.517	1	30		GKEFRM
CC1=C(C)C(=O)C([C@H](CCCCCC(=O)[O-])c2ccc(Cl)cc2)=C(C)C1=O	ZINC000095541867	208232949	/nfs/dbraw/zinc/23/29/49/208232949.db2.gz	HEPTWTBKLDTCTH-GOSISDBHSA-N	-1	0	388.891	5.263	1	30		GKEFRM
CC1=C([C@H](CCCCCC(=O)[O-])c2ccccc2)C(=O)c2ccccc2C1=O	ZINC000100819525	208380446	/nfs/dbraw/zinc/38/04/46/208380446.db2.gz	PLTMHZQVZGCFGL-GOSISDBHSA-N	-1	0	376.452	5.201	1	30		GKEFRM
CCOc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)cc1	ZINC000101933396	208402082	/nfs/dbraw/zinc/40/20/82/208402082.db2.gz	NLQJDDJDOBWRBD-SRZZPIQSSA-N	-1	0	376.243	5.034	1	30		GKEFRM
CCCCCCCC/C=C\CCCCCCCC(=O)C(=O)NCCCC(=O)[O-]	ZINC000043176000	221949035	/nfs/dbraw/zinc/94/90/35/221949035.db2.gz	OLVSUAKIUCHDFF-KTKRTIGZSA-N	-1	0	395.584	5.574	1	30		GKEFRM
CC#C[C@H](CC(=O)[O-])c1ccc(Oc2ccc(C(F)(F)F)c3ccccc23)cc1	ZINC000071340338	222183015	/nfs/dbraw/zinc/18/30/15/222183015.db2.gz	IUINAKSQPMKJJM-MRXNPFEDSA-N	-1	0	398.380	6.233	1	30		GKEFRM
CCCCCCCOc1ccc(CCc2cccc(O)c2C(=O)[O-])cc1C(C)=O	ZINC000082157997	222309744	/nfs/dbraw/zinc/30/97/44/222309744.db2.gz	ZWCULPROBFMYQB-UHFFFAOYSA-N	-1	0	398.499	5.427	1	30		GKEFRM
CCCCCCCCCCC[C@H](O)[C@@H](O)CCCOc1ccc(C(=O)[O-])cc1	ZINC000169344874	222536382	/nfs/dbraw/zinc/53/63/82/222536382.db2.gz	LXVHOPTUNIEYHG-VXKWHMMOSA-N	-1	0	394.552	5.187	1	30		GKEFRM
C=CCCCCCOC(=O)[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCC(=O)[O-]	ZINC000014822856	571724941	/nfs/dbraw/zinc/72/49/41/571724941.db2.gz	PASMASQJCDKBJK-NJDAHSKKSA-N	-1	0	382.585	6.390	1	30	endogenous,in-man	GKEFRM
CCCCCC/C=C\C[C@H](CC)CCC[C@H](CCc1ccccc1)CC(=O)[O-]	ZINC000085506024	291147731	/nfs/dbraw/zinc/14/77/31/291147731.db2.gz	APKIEHGOXFERQX-QGDVKKCGSA-N	-1	0	386.620	7.823	1	30	biogenic,in-vitro	GKEFRM
C[C@H](C=O)CCCCCC[C@H](CCC/C=C/C(=O)[O-])Cc1cccc(C#N)c1	ZINC000085510530	291150085	/nfs/dbraw/zinc/15/00/85/291150085.db2.gz	OUVNBJWJTRLTKP-AIGRFHFRSA-N	-1	0	383.532	5.704	1	30	biogenic,in-vitro	GKEFRM
O=C1CCCC(=O)C1=C([O-])CCCCCCCCCCCCc1ccccc1	ZINC000014718786	291150463	/nfs/dbraw/zinc/15/04/63/291150463.db2.gz	MEONOTFCBFTUCB-UHFFFAOYSA-N	-1	0	384.560	6.654	1	30	biogenic,in-vitro	GKEFRM
Cc1ccccc1C1=CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)[O-])cc3)cc21	ZINC000027647311	212108218	/nfs/dbraw/zinc/10/82/18/212108218.db2.gz	VHMFYEZAGYYIKJ-UHFFFAOYSA-N	-1	0	392.498	6.206	1	30		GKEFRM
CC(C)N(C(=O)C1=CC[C@H](C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)[O-]	ZINC000103267232	212081928	/nfs/dbraw/zinc/08/19/28/212081928.db2.gz	FEVLMFGWDZJJSY-HNNXBMFYSA-N	-1	0	387.545	5.332	1	30		GKEFRM
CC(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)C(C)C)c(C(=O)[O-])s1	ZINC000102779270	209142583	/nfs/dbraw/zinc/14/25/83/209142583.db2.gz	WBMKPKBOOXKYSQ-IYBDPMFKSA-N	-1	0	375.534	5.022	1	30		GKEFRM
CC(C)N(C(=O)C1CCCCC1)c1cc(C#CC(C)(C)C)sc1C(=O)[O-]	ZINC000103267215	209142350	/nfs/dbraw/zinc/14/23/50/209142350.db2.gz	ZORKBIGKINJEHC-UHFFFAOYSA-N	-1	0	375.534	5.166	1	30		GKEFRM
CCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)[O-]	ZINC000043356707	205083957	/nfs/dbraw/zinc/08/39/57/205083957.db2.gz	XCBZVTHDXZSIMA-FQEVSTJZSA-N	-1	0	397.600	5.796	1	30		GKEFRM
CCCCCCCCCC(=O)N[C@@H](c1cccc2ccccc21)[P@@](=O)([O-])O	ZINC000071341888	205283256	/nfs/dbraw/zinc/28/32/56/205283256.db2.gz	QQNUSDSQHYRTKZ-OAQYLSRUSA-N	-1	0	391.448	5.273	1	30		GKEFRM
CC1(C)CC=C(c2ccc(F)cc2)c2cc(C#Cc3ccc(C(=O)[O-])cc3)ccc21	ZINC000027646410	206254162	/nfs/dbraw/zinc/25/41/62/206254162.db2.gz	MZLZEMLQPLDQNL-UHFFFAOYSA-N	-1	0	396.461	6.037	1	30		GKEFRM
CC1(C)CC=C(c2ccccc2)c2cc(C#Cc3ccc(C(=O)[O-])cc3)ccc21	ZINC000027647825	206253029	/nfs/dbraw/zinc/25/30/29/206253029.db2.gz	LTHJFFPLLKIZTC-UHFFFAOYSA-N	-1	0	378.471	5.898	1	30		GKEFRM
CC1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)ccc2O1	ZINC000169335169	211635985	/nfs/dbraw/zinc/63/59/85/211635985.db2.gz	KYSDPKJHUZCPNH-QPJJXVBHSA-N	-1	0	375.251	5.779	1	30		GKEFRM
CCCCCCCCCCC[C@H]1O[C@@H]1CCCOc1ccc(C(=O)[O-])cc1	ZINC000169344869	211638399	/nfs/dbraw/zinc/63/83/99/211638399.db2.gz	OIHAYGJZGHIJTG-FGZHOGPDSA-N	-1	0	376.537	6.232	1	30		GKEFRM
CC(C)C[C@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C([O-])O1	ZINC000100893678	211393162	/nfs/dbraw/zinc/39/31/62/211393162.db2.gz	AEYJPZVXCDVBGM-HSZRJFAPSA-N	-1	0	382.525	5.620	1	30		GKEFRM
Cc1ccc(S[C@H](c2ccccc2)C2=C([O-])C(=O)c3ccccc3C2=O)cc1	ZINC000095595841	211280630	/nfs/dbraw/zinc/28/06/30/211280630.db2.gz	OCBXJHAPUDDMAH-XMMPIXPASA-N	-1	0	386.472	5.720	1	30		GKEFRM
CC1(C)C=Cc2c([O-])c(C(=O)/C=C/c3cc4ccccc4nc3Cl)ccc2O1	ZINC000095591431	211280007	/nfs/dbraw/zinc/28/00/07/211280007.db2.gz	UZKIKYRDSANWHK-VQHVLOKHSA-N	-1	0	391.854	5.674	1	30		GKEFRM
C[C@@H](C(=O)[O-])c1ccc2c3cc(Cl)ccc3n(Cc3ccc(C#N)cc3)c2c1	ZINC000095556307	211277272	/nfs/dbraw/zinc/27/72/72/211277272.db2.gz	ZBQYQNHUTYOGPJ-CQSZACIVSA-N	-1	0	388.854	5.556	1	30		GKEFRM
CC(/C=C/C(=O)[O-])=C\C=C\C(C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1CC(=O)CC[C@]21C	ZINC000053297607	210873605	/nfs/dbraw/zinc/87/36/05/210873605.db2.gz	ZDRZYSABUKSQCN-QQSQZTAVSA-N	-1	0	396.527	5.211	1	30		GKEFRM
CC1=C([C@@H](CCCCCC(=O)[O-])c2ccc(F)cc2)C(=O)c2ccccc2C1=O	ZINC000026376090	207312541	/nfs/dbraw/zinc/31/25/41/207312541.db2.gz	WKCJFRYCYWWCKB-SFHVURJKSA-N	-1	0	394.442	5.340	1	30		GKEFRM
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])CCC(=O)NO	ZINC000036222968	207517103	/nfs/dbraw/zinc/51/71/03/207517103.db2.gz	AJIWAGVQMHGGLI-CGVLYMEPSA-N	-1	0	391.552	5.728	1	30		GKEFRM
CCCCCCCCCCOc1cccc([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000084707687	208097351	/nfs/dbraw/zinc/09/73/51/208097351.db2.gz	DAVALOBXVNUNFY-OBGWFSINSA-N	-1	0	396.527	6.513	1	30		GKEFRM
O=C(C=C([O-])c1ccc(C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000101247882	208390229	/nfs/dbraw/zinc/39/02/29/208390229.db2.gz	VBPLYKUGXPTHFA-YVMONPNESA-N	-1	0	384.169	5.006	1	30		GKEFRM
O=C(C=C([O-])c1cccc(C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000101254497	208390742	/nfs/dbraw/zinc/39/07/42/208390742.db2.gz	FFADQNVSRRQHCX-YVMONPNESA-N	-1	0	384.169	5.006	1	30		GKEFRM
Cc1ccc(S[C@@H](c2ccccc2)C2=C([O-])C(=O)c3ccccc3C2=O)cc1	ZINC000095595840	222357626	/nfs/dbraw/zinc/35/76/26/222357626.db2.gz	OCBXJHAPUDDMAH-DEOSSOPVSA-N	-1	0	386.472	5.720	1	30		GKEFRM
CCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCC(=O)[O-]	ZINC000169341497	222535846	/nfs/dbraw/zinc/53/58/46/222535846.db2.gz	RLXONRYGFSAXHK-GOSISDBHSA-N	-1	0	386.529	5.027	1	30		GKEFRM
O=C([O-])c1cc(-c2ccc(C=NNc3ccc(Cl)cc3)o2)ccc1Cl	ZINC000013154784	526342173	/nfs/dbraw/zinc/34/21/73/526342173.db2.gz	HKWMOIVOYBWHTM-FBHDLOMBSA-N	-1	0	375.211	5.398	1	30		GKEFRM
CC(C)=CC(=O)C=C(C)CC/C=C(\C)[C@@H](C)c1c([O-])c2ccc(O)cc2oc1=O	ZINC000015219211	560229591	/nfs/dbraw/zinc/22/95/91/560229591.db2.gz	PTNBQZMCTYXNSQ-BOLNNJBYSA-N	-1	0	396.483	5.516	1	30	in-vitro	GKEFRM
C=CCCCCCOC(=O)[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC(=O)[O-]	ZINC000014822854	571724870	/nfs/dbraw/zinc/72/48/70/571724870.db2.gz	PASMASQJCDKBJK-PWRODBHTSA-N	-1	0	382.585	6.390	1	30	endogenous,in-man	GKEFRM
CCO/N=C(\c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	ZINC000013794354	581098638	/nfs/dbraw/zinc/09/86/38/581098638.db2.gz	OJDSOSFISMWFJO-XTCLZLMSSA-N	-1	0	393.527	5.831	1	30		GKEFRM
Cc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1C#N)C(=O)[O-]	ZINC000013780366	210090613	/nfs/dbraw/zinc/09/06/13/210090613.db2.gz	QKNQOBXZFQCDNG-SRZZPIQSSA-N	-1	0	375.449	5.132	1	30		GKEFRM
N#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(=O)[O-])c1ccccc1Cl	ZINC000013780365	210089743	/nfs/dbraw/zinc/08/97/43/210089743.db2.gz	PEUPDWDWQPWHBZ-VXLYETTFSA-N	-1	0	395.867	5.477	1	30		GKEFRM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](COC(=O)C(C)C)(C(=O)[O-])[C@H]1CC3	ZINC000523042007	291139529	/nfs/dbraw/zinc/13/95/29/291139529.db2.gz	BIFKLLRTOFMYSQ-UUFXIILRSA-N	-1	0	388.548	5.219	1	30	biogenic	GKEFRM
CCCCCC/C=C\CCC[C@H]1CC[C@H](Cc2ccccc2)[C@H](CC(=O)[O-])C1	ZINC000085505957	291147723	/nfs/dbraw/zinc/14/77/23/291147723.db2.gz	LSRRJJVKMGJGJA-VRORJFDCSA-N	-1	0	384.604	7.433	1	30	biogenic,in-vitro	GKEFRM
CCCCCC/C=C\CCC[C@@H]1C=C[C@@H](Cc2ccccc2)[C@H](CC(=O)[O-])C1	ZINC000085505954	291147726	/nfs/dbraw/zinc/14/77/26/291147726.db2.gz	AIGWASXZMUQXJU-FASDWUOMSA-N	-1	0	382.588	7.209	1	30	biogenic,in-vitro	GKEFRM
O=C([O-])c1cc(NN=Cc2ccc(OCc3ccccc3)cc2)ccc1Cl	ZINC000004920074	209545795	/nfs/dbraw/zinc/54/57/95/209545795.db2.gz	RCPMJFORSRKMPF-YDZHTSKRSA-N	-1	0	380.831	5.063	3	30		GKEFRM
CCCCCC[C@@H](CC(=O)[O-])C(=O)c1ccc(C#Cc2ccc(Cl)cc2)cc1	ZINC000013679400	212098417	/nfs/dbraw/zinc/09/84/17/212098417.db2.gz	UOBFNJXLVSPHNN-NRFANRHFSA-N	-1	0	396.914	5.984	1	30		GKEFRM
CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(C(=O)[O-])c(O)c3)ccc21	ZINC000027881725	204863109	/nfs/dbraw/zinc/86/31/09/204863109.db2.gz	YHTAURUSDLRDJJ-UXBLZVDNSA-N	-1	0	378.468	5.336	1	30		GKEFRM
CCCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@@H](C)C(=O)[O-])cc21	ZINC000043543999	205083484	/nfs/dbraw/zinc/08/34/84/205083484.db2.gz	CLCBSGXRBWEMTE-QGZVFWFLSA-N	-1	0	399.962	7.387	1	30		GKEFRM
CC1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccc(N4CCCC4)cc3)ccc2O1	ZINC000084653155	205397690	/nfs/dbraw/zinc/39/76/90/205397690.db2.gz	HDHZIOBNFXHYPF-YRNVUSSQSA-N	-1	0	375.468	5.073	1	30		GKEFRM
O=C([O-])c1cc2c(cc1O)oc(-c1ccccc1)c2C#Cc1ccc(F)cc1F	ZINC000095594626	206217889	/nfs/dbraw/zinc/21/78/89/206217889.db2.gz	XLDWFNORYRAUDE-UHFFFAOYSA-N	-1	0	390.341	5.182	1	30		GKEFRM
CC1=C(C(=O)[O-])[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1	ZINC000095578504	211278989	/nfs/dbraw/zinc/27/89/89/211278989.db2.gz	MDWGQNDXBJQGLJ-QFIPXVFZSA-N	-1	0	387.479	5.042	1	30		GKEFRM
CC1(C)OC(=S)[N-]c2c(Br)cc(-c3cc(F)cc(C#N)c3)cc21	ZINC000013488886	206976028	/nfs/dbraw/zinc/97/60/28/206976028.db2.gz	RILXTHFMVLBOPN-UHFFFAOYSA-N	-1	0	391.265	5.089	1	30		GKEFRM
CC1=C([C@@H](CCCCCC(=O)[O-])c2ccccc2)C(=O)c2ccccc2C1=O	ZINC000026280255	207312327	/nfs/dbraw/zinc/31/23/27/207312327.db2.gz	PLTMHZQVZGCFGL-SFHVURJKSA-N	-1	0	376.452	5.201	1	30		GKEFRM
Cc1c(Sc2ccc(Cl)cc2)c2c(ccc(Cl)c2C#N)n1CC(=O)[O-]	ZINC000073162763	208034046	/nfs/dbraw/zinc/03/40/46/208034046.db2.gz	YPACYKQXMOHNAV-UHFFFAOYSA-N	-1	0	391.279	5.364	1	30		GKEFRM
CCCCCCCCCCOc1cccc([O-])c1C(=O)/C=C/c1ccc(C)cc1	ZINC000084714019	222321067	/nfs/dbraw/zinc/32/10/67/222321067.db2.gz	ODEBGSSANKBLFU-VHEBQXMUSA-N	-1	0	394.555	7.116	1	30		GKEFRM
CC1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccc(Br)cc3)ccc2O1	ZINC000084706778	222321968	/nfs/dbraw/zinc/32/19/68/222321968.db2.gz	KFUSNEIJWGVXLC-WEVVVXLNSA-N	-1	0	385.257	5.235	1	30		GKEFRM
[O-]/N=C(\CSc1ccc(C(F)(F)F)cc1)c1cc(Cl)sc1Cl	ZINC000095575684	222356442	/nfs/dbraw/zinc/35/64/42/222356442.db2.gz	WHXDOOFFZBZSNK-VXLYETTFSA-N	-1	0	386.247	6.044	1	30		GKEFRM
CCCCCCCCCCCCCCCC[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]	ZINC000014236055	210112911	/nfs/dbraw/zinc/11/29/11/210112911.db2.gz	FZPFZLRPSWYRNN-SFHVURJKSA-N	-1	0	393.505	5.082	1	30		GKEFRM
N#Cc1ccc(OCc2ccsc2)cc1/C=C(/CCC(=O)[O-])c1ccccc1	ZINC000013780354	210090893	/nfs/dbraw/zinc/09/08/93/210090893.db2.gz	PDSHFGYPDFLPMG-UNOMPAQXSA-N	-1	0	389.476	5.604	1	30		GKEFRM
COc1ccc(-c2ccc(C#CC(=O)[O-])cc2)cc1C12CC3CC(CC(C3)C1)C2	ZINC000028825682	209180907	/nfs/dbraw/zinc/18/09/07/209180907.db2.gz	QBSXOTSRUJKIRV-UHFFFAOYSA-N	-1	0	386.491	5.266	1	30		GKEFRM
C=C[C@](C)(CCC=C(C)C)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21	ZINC000028477814	209180992	/nfs/dbraw/zinc/18/09/92/209180992.db2.gz	QLDAISHJKMTMHF-RUZDIDTESA-N	-1	0	390.479	6.061	1	30		GKEFRM
CCCCCCCC(=O)c1ccc([O-])c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000043504095	205083675	/nfs/dbraw/zinc/08/36/75/205083675.db2.gz	ROMAKHXZDNAADD-UHFFFAOYSA-N	-1	0	384.432	5.096	1	30		GKEFRM
CCc1ccc(C2=C(/C=C/C#Cc3ccc(C(=O)[O-])cc3)C(C)(C)CCC2)cc1	ZINC000001550228	206248940	/nfs/dbraw/zinc/24/89/40/206248940.db2.gz	BIPSRDWDLVRJIU-UXBLZVDNSA-N	-1	0	384.519	6.519	1	30		GKEFRM
CC(C)=CCC[C@]1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccccn3)ccc2O1	ZINC000095591171	211280646	/nfs/dbraw/zinc/28/06/46/211280646.db2.gz	INMUBWCGYLQCKK-KMEWNKIWSA-N	-1	0	375.468	5.594	1	30		GKEFRM
CC1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccc(-c4ccccc4)cc3)ccc2O1	ZINC000084707994	211174294	/nfs/dbraw/zinc/17/42/94/211174294.db2.gz	DUZPQDSWFASJJX-GXDHUFHOSA-N	-1	0	382.459	6.140	1	30		GKEFRM
CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c([O-])c(CC=C(C)C)c1O	ZINC000028975476	207353583	/nfs/dbraw/zinc/35/35/83/207353583.db2.gz	RWWHVUOFLZULHS-NTEUORMPSA-N	-1	0	392.495	5.717	1	30		GKEFRM
CCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@@H](C)C(=O)[O-])cc21	ZINC000044018591	207632905	/nfs/dbraw/zinc/63/29/05/207632905.db2.gz	YKVKEAZDIIKMGP-MRXNPFEDSA-N	-1	0	385.935	6.997	1	30		GKEFRM
CCCCCCCCCCCCCCCCCC/C=C\CCCCCC(=O)[O-]	ZINC000070454670	207931381	/nfs/dbraw/zinc/93/13/81/207931381.db2.gz	INTMXOMSWZOUOA-VXPUYCOJSA-N	-1	0	394.684	9.229	1	30		GKEFRM
O=C1CC(c2ccccc2)(c2ccccc2)OC([O-])=C1SCc1ccccc1	ZINC000006580306	220942721	/nfs/dbraw/zinc/94/27/21/220942721.db2.gz	BJWGSMUYUWDHOF-UHFFFAOYSA-N	-1	0	388.488	5.580	1	30		GKEFRM
CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(C(=O)[O-])cc3)c(O)cc21	ZINC000013815302	221290894	/nfs/dbraw/zinc/29/08/94/221290894.db2.gz	COJYSQDHRBWLLU-JXMROGBWSA-N	-1	0	378.468	5.336	1	30		GKEFRM
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCS)CCCC(=O)[O-]	ZINC000040801529	221931635	/nfs/dbraw/zinc/93/16/35/221931635.db2.gz	HPFMVRXUNVBIIS-RUADBJTESA-N	-1	0	378.622	7.153	1	30		GKEFRM
O=C([O-])c1cc(F)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O	ZINC000066076542	222136462	/nfs/dbraw/zinc/13/64/62/222136462.db2.gz	FZGREZXJUXEWOQ-DAFODLJHSA-N	-1	0	389.593	5.086	1	30		GKEFRM
CCCCCCCCc1c(C(=O)[O-])sc2c(Br)csc12	ZINC000073162606	222267136	/nfs/dbraw/zinc/26/71/36/222267136.db2.gz	ROIRRXSSPDWUDS-UHFFFAOYSA-N	-1	0	375.353	6.327	1	30		GKEFRM
CCN(CC)c1ccc(/C=C/C(=O)c2ccc3c(c2[O-])C=CC(C)(C)O3)cc1	ZINC000084710859	222320487	/nfs/dbraw/zinc/32/04/87/222320487.db2.gz	XSWUZKYEJCYSRV-UKTHLTGXSA-N	-1	0	377.484	5.319	1	30		GKEFRM
Cc1cccc(S[C@@H](c2ccccc2)C2=C([O-])C(=O)c3ccccc3C2=O)c1	ZINC000095597195	222358504	/nfs/dbraw/zinc/35/85/04/222358504.db2.gz	LYHGJMMUXLTDDB-DEOSSOPVSA-N	-1	0	386.472	5.720	1	30		GKEFRM
CCCCCC/C=C\CCCCCCCCCC(=O)C1=C([O-])[C@@H](O)CCC1=O	ZINC000085609517	291147240	/nfs/dbraw/zinc/14/72/40/291147240.db2.gz	SVNNKIHPYLAFTH-RHVSLNNASA-N	-1	0	392.580	6.129	1	30	biogenic,in-vitro	GKEFRM
O=C1C[C@](CC2CCCC2)(c2ccccc2)OC([O-])=C1SCc1ccccc1	ZINC000006580308	204185528	/nfs/dbraw/zinc/18/55/28/204185528.db2.gz	GRPNJMFLHBJZGZ-XMMPIXPASA-N	-1	0	394.536	6.112	1	30		GKEFRM
CCCCCCCCCCOc1ccc(OCCCSCCC(=O)[O-])cc1	ZINC000036144230	205008038	/nfs/dbraw/zinc/00/80/38/205008038.db2.gz	QSCGJBZCENICTK-UHFFFAOYSA-N	-1	0	396.593	6.183	1	30		GKEFRM
CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)[O-]	ZINC000103005822	209141606	/nfs/dbraw/zinc/14/16/06/209141606.db2.gz	QZGDCCMKSRXDDS-IYBDPMFKSA-N	-1	0	389.561	5.412	1	30		GKEFRM
C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)[C@@H](O)Cc1c(O)c(C=O)c(C)cc1OC	ZINC000066099045	209136313	/nfs/dbraw/zinc/13/63/13/209136313.db2.gz	YBMICEMJFVKQDC-JHVJFLLYSA-N	-1	0	388.548	5.224	1	30		GKEFRM
CC1=C(C)C(=O)C([C@H](CCCCC(C)(C)C(=O)[O-])c2ccccc2)=C(C)C1=O	ZINC000043259986	205081371	/nfs/dbraw/zinc/08/13/71/205081371.db2.gz	YKBPESBANJTLRV-LJQANCHMSA-N	-1	0	382.500	5.246	1	30		GKEFRM
CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000066264012	205241600	/nfs/dbraw/zinc/24/16/00/205241600.db2.gz	QTCPFCYZZJFWOO-IBGZPJMESA-N	-1	0	383.573	5.262	1	30		GKEFRM
CCCCCCCCn1c2ccccc2c2ccc(OC(C)(C)C(=O)[O-])cc21	ZINC000072105385	205303902	/nfs/dbraw/zinc/30/39/02/205303902.db2.gz	XPLJUTKGHJXIFD-UHFFFAOYSA-N	-1	0	381.516	6.397	1	30		GKEFRM
O=C1c2ccccc2C(=O)C([C@@H](Sc2ccc(O)cc2)c2ccccc2)=C1[O-]	ZINC000095594686	205503436	/nfs/dbraw/zinc/50/34/36/205503436.db2.gz	LWIFDVWYHOBFOI-QHCPKHFHSA-N	-1	0	388.444	5.117	1	30		GKEFRM
CC(C)=CCc1cc(/C=C/C(=O)c2cc(CC=C(C)C)c(O)cc2[O-])ccc1O	ZINC000014780716	207029327	/nfs/dbraw/zinc/02/93/27/207029327.db2.gz	UENVXGIVHQSJHZ-XYOKQWHBSA-N	-1	0	392.495	5.717	1	30	biogenic,in-vitro	GKEFRM
CCC[C@@]12Cc3cc(SCC(=O)[O-])c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027902113	207331483	/nfs/dbraw/zinc/33/14/83/207331483.db2.gz	XTXBEVVCDZXOKW-GOSISDBHSA-N	-1	0	385.312	5.259	1	30		GKEFRM
CCCCCCCCc1ccc(Oc2ccc(C)cc2CC(=O)[O-])c(Cl)c1	ZINC000043504679	207631387	/nfs/dbraw/zinc/63/13/87/207631387.db2.gz	JOMIKXAILPSUKL-UHFFFAOYSA-N	-1	0	388.935	6.971	1	30		GKEFRM
Cc1cc(Cl)ccc1NC(=S)NN=Cc1cc(Cl)cc(Cl)c1[O-]	ZINC000013475373	221269120	/nfs/dbraw/zinc/26/91/20/221269120.db2.gz	BNLMASCXKOMCKU-FBCYGCLPSA-N	-1	0	388.707	5.202	1	30		GKEFRM
CCCCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1C(=O)[O-]	ZINC000044430569	221952521	/nfs/dbraw/zinc/95/25/21/221952521.db2.gz	IXDZSQUQSCLSSD-KTKRTIGZSA-N	-1	0	390.564	6.986	1	30		GKEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@H]2C2CCCC2)cc1Cl	ZINC000058583478	222053366	/nfs/dbraw/zinc/05/33/66/222053366.db2.gz	UQDSHTUMDVKJES-NRFANRHFSA-N	-1	0	393.874	5.083	1	30		GKEFRM
CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)[O-])cc21	ZINC000072106517	222206068	/nfs/dbraw/zinc/20/60/68/222206068.db2.gz	NKJRLYBQJCAGMI-UHFFFAOYSA-N	-1	0	381.472	5.431	1	30		GKEFRM
CCCCCCCCCCOc1cccc([O-])c1C(=O)/C=C/c1ccccc1O	ZINC000084668974	222319395	/nfs/dbraw/zinc/31/93/95/222319395.db2.gz	LTPZCBTXNMAZCA-ISLYRVAYSA-N	-1	0	396.527	6.513	1	30		GKEFRM
O=C1c2ccccc2C(=O)C([C@H](Sc2ccc(O)cc2)c2ccccc2)=C1[O-]	ZINC000095594687	222358374	/nfs/dbraw/zinc/35/83/74/222358374.db2.gz	LWIFDVWYHOBFOI-HSZRJFAPSA-N	-1	0	388.444	5.117	1	30		GKEFRM
CC(C)=CC(=O)C=C(C)CC/C=C(\C)[C@H](C)c1c([O-])c2ccc(O)cc2oc1=O	ZINC000015219208	560229555	/nfs/dbraw/zinc/22/95/55/560229555.db2.gz	PTNBQZMCTYXNSQ-CLJMMVAESA-N	-1	0	396.483	5.516	1	30	in-vitro	GKEFRM
C=CCCCCCOC(=O)[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC(=O)[O-]	ZINC000014822860	571724798	/nfs/dbraw/zinc/72/47/98/571724798.db2.gz	PASMASQJCDKBJK-QHAWAJNXSA-N	-1	0	382.585	6.390	1	30	endogenous,in-man	GKEFRM
C=C1C[C@@H](/C=C/C(C)=C/C(=O)[O-])[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1	ZINC000026469122	581093053	/nfs/dbraw/zinc/09/30/53/581093053.db2.gz	QBAULHNXDNFOSH-ZUAYEZCDSA-N	-1	0	378.556	6.673	1	30		GKEFRM
O=C1C[C@@](CC2CCCC2)(c2ccccc2)OC([O-])=C1SCc1ccccc1	ZINC000006580324	581098990	/nfs/dbraw/zinc/09/89/90/581098990.db2.gz	GRPNJMFLHBJZGZ-DEOSSOPVSA-N	-1	0	394.536	6.112	1	30		GKEFRM
CC(C)CC[C@]1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C([O-])O1	ZINC000013766420	210090414	/nfs/dbraw/zinc/09/04/14/210090414.db2.gz	RTSSMJQWDNNOCX-HSZRJFAPSA-N	-1	0	382.525	5.968	1	30		GKEFRM
Cc1cccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)[O-])cc4)cc32)c1	ZINC000027651543	209177267	/nfs/dbraw/zinc/17/72/67/209177267.db2.gz	JOGOTUBKFULAEK-UHFFFAOYSA-N	-1	0	392.498	6.206	1	30		GKEFRM
N#Cc1ccc(OCc2ccsc2)cc1O[C@@H](C(=O)[O-])c1cccc(Cl)c1	ZINC000013558022	204493726	/nfs/dbraw/zinc/49/37/26/204493726.db2.gz	XJTALNZSMSUPEU-LJQANCHMSA-N	-1	0	399.855	5.057	1	30		GKEFRM
CCCCCCCCCC/C=C\C/C=C\CCOC(=O)CCCCC(=O)[O-]	ZINC000043352689	205083563	/nfs/dbraw/zinc/08/35/63/205083563.db2.gz	ICUTUXKWYSJIHS-HDXUUTQWSA-N	-1	0	380.569	6.598	1	30		GKEFRM
CC(=NN=c1[nH]c2ccccc2s1)c1ccc(-c2cccc(C(=O)[O-])c2)o1	ZINC000096272576	205554416	/nfs/dbraw/zinc/55/44/16/205554416.db2.gz	VVEBCFHKQVSMJG-WSDLNYQXSA-N	-1	0	377.425	5.091	1	30		GKEFRM
CCCCCCCCCCC[C@@H]1O[C@@H]1CCCOc1ccc(C(=O)[O-])cc1	ZINC000169344868	205829412	/nfs/dbraw/zinc/82/94/12/205829412.db2.gz	OIHAYGJZGHIJTG-FCHUYYIVSA-N	-1	0	376.537	6.232	1	30		GKEFRM
CCCCCC[C@H](CC(=O)[O-])C(=O)c1ccc(C#Cc2ccc(Cl)cc2)cc1	ZINC000013679402	206246910	/nfs/dbraw/zinc/24/69/10/206246910.db2.gz	UOBFNJXLVSPHNN-OAQYLSRUSA-N	-1	0	396.914	5.984	1	30	in-vitro	GKEFRM
CC(C)C[C@@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C([O-])O1	ZINC000100893680	211392631	/nfs/dbraw/zinc/39/26/31/211392631.db2.gz	AEYJPZVXCDVBGM-QHCPKHFHSA-N	-1	0	382.525	5.620	1	30		GKEFRM
CC(C)=CCC[C@]1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccc(C#N)cc3)ccc2O1	ZINC000095588866	208237406	/nfs/dbraw/zinc/23/74/06/208237406.db2.gz	WPCHUQQXZNPYIU-LEYIMRRPSA-N	-1	0	399.490	6.071	1	30		GKEFRM
CC(=NN=c1[nH]c2ccccc2s1)c1ccc(-c2ccc(C(=O)[O-])cc2)o1	ZINC000096272573	208299592	/nfs/dbraw/zinc/29/95/92/208299592.db2.gz	GRQTWRLIEGCBGG-WSDLNYQXSA-N	-1	0	377.425	5.091	1	30		GKEFRM
CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)[O-])c2ccc(Cl)cc2)=C(C)C1=O	ZINC000038153658	221879173	/nfs/dbraw/zinc/87/91/73/221879173.db2.gz	HEPTWTBKLDTCTH-SFHVURJKSA-N	-1	0	388.891	5.263	1	30		GKEFRM
COc1cc([O-])c(C(=O)/C=C/C=C(\Cl)c2ccccc2Cl)c(OC)c1	ZINC000049803700	222002826	/nfs/dbraw/zinc/00/28/26/222002826.db2.gz	BHQGQOGLFLIOEC-PLDLVWSBSA-N	-1	0	379.239	5.082	1	30		GKEFRM
Cc1cc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@@H]2c2ccc(F)cc2)ccc1C#N	ZINC000062224720	222065431	/nfs/dbraw/zinc/06/54/31/222065431.db2.gz	YQJHZNMWSIDPHD-HSZRJFAPSA-N	-1	0	399.425	5.060	1	30		GKEFRM
CCCCCCCCOc1cc([O-])cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12	ZINC000064448243	222071338	/nfs/dbraw/zinc/07/13/38/222071338.db2.gz	OPWMDMCKTJPDAT-UHFFFAOYSA-N	-1	0	398.455	5.316	1	30		GKEFRM
CCCCCCCCc1nc2ccc(C)cc2nc1CCCCCCCC(=O)[O-]	ZINC000066105211	222137655	/nfs/dbraw/zinc/13/76/55/222137655.db2.gz	VEUJMBVHWONANM-UHFFFAOYSA-N	-1	0	398.591	6.809	1	30		GKEFRM
O=C(C=C([O-])c1ccc(Cl)c(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000100819439	222464341	/nfs/dbraw/zinc/46/43/41/222464341.db2.gz	LUSLFXGMXSZGRO-YWEYNIOJSA-N	-1	0	385.062	5.294	1	30		GKEFRM
CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000137547481	519993130	/nfs/dbraw/zinc/99/31/30/519993130.db2.gz	SIPMISGYHBUSIB-QFIPXVFZSA-N	-1	0	383.617	6.473	1	30		GKEFRM
CCc1c(C#N)c(-c2ccc(-c3ccccc3SC)cc2)c(C(=O)[O-])n1C	ZINC000036424261	581094677	/nfs/dbraw/zinc/09/46/77/581094677.db2.gz	BFVMMSQKTYYTMS-UHFFFAOYSA-N	-1	0	376.481	5.213	1	30		GKEFRM
CC1(C)OC(=S)[N-]c2c(Br)cc(-c3ccc(C#N)c(F)c3)cc21	ZINC000013488884	210062481	/nfs/dbraw/zinc/06/24/81/210062481.db2.gz	GNKOPWLHLUFXJA-UHFFFAOYSA-N	-1	0	391.265	5.089	1	30		GKEFRM
C=CC(C)(C)c1cc(O)c(=O)c2c([O-])c3cc(C=CC(C)C)cc(O)c3oc1-2	ZINC000095918810	291143772	/nfs/dbraw/zinc/14/37/72/291143772.db2.gz	BNMRXDRRGVXHMD-FPLPWBNLSA-N	-1	0	380.440	5.196	1	30	biogenic,in-vitro	GKEFRM
CC(C)=CC(=O)C=C(C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C	ZINC000100088895	291144494	/nfs/dbraw/zinc/14/44/94/291144494.db2.gz	VFFCJVAKVAWFMA-TVBPSSQPSA-N	-1	0	396.483	5.405	1	30	biogenic,in-vitro	GKEFRM
CO/N=C(\c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	ZINC000001997144	212261233	/nfs/dbraw/zinc/26/12/33/212261233.db2.gz	NAQPJCDULHJGLW-NJNXFGOHSA-N	-1	0	379.500	5.441	1	30		GKEFRM
C=C[C@@](C)(CCC=C(C)C)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21	ZINC000028477817	209180028	/nfs/dbraw/zinc/18/00/28/209180028.db2.gz	QLDAISHJKMTMHF-VWLOTQADSA-N	-1	0	390.479	6.061	1	30		GKEFRM
CC(C)N(C(=O)C1=CC[C@@H](C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)[O-]	ZINC000103267234	203756272	/nfs/dbraw/zinc/75/62/72/203756272.db2.gz	FEVLMFGWDZJJSY-OAHLLOKOSA-N	-1	0	387.545	5.332	1	30		GKEFRM
CCO/N=C(/c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	ZINC000003834068	204019015	/nfs/dbraw/zinc/01/90/15/204019015.db2.gz	OJDSOSFISMWFJO-ROMGYVFFSA-N	-1	0	393.527	5.831	1	30		GKEFRM
Cc1cc(C(=O)[O-])c(O)c(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1	ZINC000066074667	205240059	/nfs/dbraw/zinc/24/00/59/205240059.db2.gz	DYUXXJFDJNQXEK-GORDUTHDSA-N	-1	0	385.630	5.255	1	30		GKEFRM
C=C1C[C@H](/C=C/C(C)=C/C(=O)[O-])[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1	ZINC000026486731	206253073	/nfs/dbraw/zinc/25/30/73/206253073.db2.gz	QBAULHNXDNFOSH-UATHDLFFSA-N	-1	0	378.556	6.673	1	30		GKEFRM
CC1(C)CC=C(c2cccc(O)c2)c2cc(C#Cc3ccc(C(=O)[O-])cc3)ccc21	ZINC000027645104	206253725	/nfs/dbraw/zinc/25/37/25/206253725.db2.gz	GRBBADRHKWHVML-UHFFFAOYSA-N	-1	0	394.470	5.603	1	30		GKEFRM
CC1(C)CC=C(c2ccc(O)cc2)c2cc(C#Cc3ccc(C(=O)[O-])cc3)ccc21	ZINC000027645098	206253988	/nfs/dbraw/zinc/25/39/88/206253988.db2.gz	AEEKZFJCGVJYIA-UHFFFAOYSA-N	-1	0	394.470	5.603	1	30		GKEFRM
CC1=C(C)C(=O)C([C@@H](CCCCCCCC(=O)[O-])c2ccccc2)=C(C)C1=O	ZINC000100822816	211393125	/nfs/dbraw/zinc/39/31/25/211393125.db2.gz	QTSQXCSCXLMZAY-FQEVSTJZSA-N	-1	0	382.500	5.390	1	30		GKEFRM
CC(C)=CCC[C@@]1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccc(F)cc3)ccc2O1	ZINC000095589616	211280497	/nfs/dbraw/zinc/28/04/97/211280497.db2.gz	CULJPUWLFNIKRJ-ZQDAFOGCSA-N	-1	0	392.470	6.338	1	30		GKEFRM
C[C@H](C(=O)[O-])c1ccc2c3cc(Cl)ccc3n(Cc3ccc(C#N)cc3)c2c1	ZINC000095556306	211277379	/nfs/dbraw/zinc/27/73/79/211277379.db2.gz	ZBQYQNHUTYOGPJ-AWEZNQCLSA-N	-1	0	388.854	5.556	1	30		GKEFRM
CCCCCCCCCCCCCCCC[P@@](=O)([O-])OC[C@@H]([NH3+])C(=O)[O-]	ZINC000073351281	211126179	/nfs/dbraw/zinc/12/61/79/211126179.db2.gz	FZPFZLRPSWYRNN-GOSISDBHSA-N	-1	0	393.505	5.082	1	30		GKEFRM
CCCCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)[O-])cc21	ZINC000049775340	210864802	/nfs/dbraw/zinc/86/48/02/210864802.db2.gz	MBFCSZHWXHFCGE-UHFFFAOYSA-N	-1	0	395.499	6.039	1	30		GKEFRM
C[C@]1(C(=O)[O-])CCC[C@]2(C)c3cc(OCc4ccc(C#N)cc4)ccc3CC[C@@H]12	ZINC000040950122	207616492	/nfs/dbraw/zinc/61/64/92/207616492.db2.gz	UBDQBBFPMZFAAI-GPXOXTDOSA-N	-1	0	389.495	5.232	1	30		GKEFRM
O=C(Cc1ccc2ccccc2c1)[C@@H]1c2cccc(O)c2C(=O)C2=C1CCCC2=O	ZINC000101349352	208392077	/nfs/dbraw/zinc/39/20/77/208392077.db2.gz	QDHVKKLUQXLMSC-HSZRJFAPSA-N	-1	0	396.442	5.169	1	30		GKEFRM
CCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCC(=O)[O-]	ZINC000169341498	208731545	/nfs/dbraw/zinc/73/15/45/208731545.db2.gz	RLXONRYGFSAXHK-SFHVURJKSA-N	-1	0	386.529	5.027	1	30		GKEFRM
CC(C)=CCC[C@@]1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccc(C#N)cc3)ccc2O1	ZINC000095588867	222357945	/nfs/dbraw/zinc/35/79/45/222357945.db2.gz	WPCHUQQXZNPYIU-QSWPLXARSA-N	-1	0	399.490	6.071	1	30		GKEFRM
CCCCCCCCCCCCCCCC(=O)OC[C@H]1CO[P@@](=O)([O-])O1	ZINC000040164576	571757037	/nfs/dbraw/zinc/75/70/37/571757037.db2.gz	WLYRJURLXSFXRK-SFHVURJKSA-N	-1	0	392.473	5.527	1	30	endogenous,in-man	GKEFRM