smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)Cc2c(cc(-c3ccccc3)n2[C@H](CS)C(=O)[O-])C(=O)C1	ZINC000028873234	202178788	/nfs/dbraw/zinc/17/87/88/202178788.db2.gz	GYPBRLLMAMXIDJ-MRXNPFEDSA-N	-1	0	343.448	3.866	1	30		EHEFRM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1	ZINC000101751939	204021227	/nfs/dbraw/zinc/02/12/27/204021227.db2.gz	DCVPBLBUZQFRBH-KEBDBYFISA-N	-1	0	347.378	3.527	1	30		EHEFRM
O=C([O-])C(O)=CC(=O)c1cccn1Cc1ccc(-c2ccccc2)cc1	ZINC000101887844	204025477	/nfs/dbraw/zinc/02/54/77/204025477.db2.gz	QGRJGDWAXYFPQZ-MOSHPQCFSA-N	-1	0	347.370	3.913	1	30		EHEFRM
CCCSCc1ccccc1C#CCCC1=C([O-])C(O)C(=O)O1	ZINC000101304814	204003835	/nfs/dbraw/zinc/00/38/35/204003835.db2.gz	FLXKQZOHFBSECE-OAHLLOKOSA-N	-1	0	332.421	3.715	1	30		EHEFRM
CCOc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(OC)cc1	ZINC000101674755	204018096	/nfs/dbraw/zinc/01/80/96/204018096.db2.gz	CGATWLVTOIJMGA-DEDYPNTBSA-N	-1	0	337.379	3.736	1	30		EHEFRM
CCCOC(=O)C1=C([O-])CSC1=Nc1ccc2ccccc2c1	ZINC000101701090	204020137	/nfs/dbraw/zinc/02/01/37/204020137.db2.gz	SLVHAAHGRGWMSF-UHFFFAOYSA-N	-1	0	327.405	3.732	1	30		EHEFRM
O=C([O-])CCC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1	ZINC000103286889	204071854	/nfs/dbraw/zinc/07/18/54/204071854.db2.gz	PBKSOSOOJRCEJH-VAWYXSNFSA-N	-1	0	346.386	3.986	1	30		EHEFRM
CC(C)=CCOc1ccc([C@@H]2C(=O)N([O-])C(=O)[C@@H]2CC(C)C)cc1	ZINC000103557563	560051626	/nfs/dbraw/zinc/05/16/26/560051626.db2.gz	ZZKUVVFNFOKVQE-SJORKVTESA-N	-1	0	331.412	3.536	1	30	biogenic,in-vitro	EHEFRM
O=C([O-])[C@@H](CC#Cc1cccs1)NC(=O)c1ccc2ccccc2c1	ZINC000049109641	213987297	/nfs/dbraw/zinc/98/72/97/213987297.db2.gz	TURQDMRWRCMMGZ-GOSISDBHSA-N	-1	0	349.411	3.526	1	30		EHEFRM
C=C[C@]1(C)CC[C@@]2(O)[C@@H](C1)C(=O)C[C@@H]1[C@](C)(C(=O)[O-])CCC[C@]12C	ZINC000040564501	213351165	/nfs/dbraw/zinc/35/11/65/213351165.db2.gz	QWUJSFMPRYDMES-OYZDUHAOSA-N	-1	0	334.456	3.580	1	30	biogenic,in-vitro	EHEFRM
N#Cc1c(=O)[n-]c2c(c1-c1cccc([N+](=O)[O-])c1)CCc1ccccc1-2	ZINC000026666064	202146787	/nfs/dbraw/zinc/14/67/87/202146787.db2.gz	LGOJIGAHFVVYFS-UHFFFAOYSA-N	-1	0	343.342	3.587	1	30		EHEFRM
O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2ccccc2)c1O	ZINC000066066286	202875554	/nfs/dbraw/zinc/87/55/54/202875554.db2.gz	LNMLSTKZEMYYHR-VOTSOKGWSA-N	-1	0	347.164	3.749	1	30		EHEFRM
CCCCCCCCCCCC[P@@](=O)([O-])OC[C@@H]([NH3+])C(=O)[O-]	ZINC000073333384	203264356	/nfs/dbraw/zinc/26/43/56/203264356.db2.gz	WJMKXVPURYWBNU-CQSZACIVSA-N	-1	0	337.397	3.521	1	30		EHEFRM
N#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)[O-])cc2)n1	ZINC000089465252	217801128	/nfs/dbraw/zinc/80/11/28/217801128.db2.gz	MEKVNSMGVQRYJI-UHFFFAOYSA-N	-1	0	331.335	3.534	1	30	in-vitro	EHEFRM
C/C(=C/C(=O)[O-])CC[C@@H]1[C@@H](C)CC[C@@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)C=O	ZINC000036378699	202323509	/nfs/dbraw/zinc/32/35/09/202323509.db2.gz	JBTDOHIMBPYEIY-NDQHTEBLSA-N	-1	0	336.472	3.826	1	30		EHEFRM
Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)[O-])cc2)c1C#N	ZINC000071295111	203091333	/nfs/dbraw/zinc/09/13/33/203091333.db2.gz	PJSVJDQGNHCINK-UHFFFAOYSA-N	-1	0	330.347	3.766	1	30		EHEFRM
CCCCCCCCn1c(=O)cc([O-])n(CCc2ccccc2)c1=O	ZINC000102843418	204051639	/nfs/dbraw/zinc/05/16/39/204051639.db2.gz	MHPSUTWAAXOBNB-UHFFFAOYSA-N	-1	0	344.455	3.771	1	30		EHEFRM
CC(C)C1=C[C@]2(O)CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1=O	ZINC000014496228	571710628	/nfs/dbraw/zinc/71/06/28/571710628.db2.gz	BDGVLOCEQIJJDJ-ORFRNNEJSA-N	-1	0	334.456	3.580	1	30	endogenous,in-man	EHEFRM
CCOc1cc(C=NNc2ccccc2Cl)ccc1OCC(=O)[O-]	ZINC000013136863	207354799	/nfs/dbraw/zinc/35/47/99/207354799.db2.gz	CLULTQBTYJWINS-VXLYETTFSA-N	-1	0	348.786	3.648	3	30		EHEFRM
C#C[C@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS(=O)(=O)[O-]	ZINC000026155828	212509058	/nfs/dbraw/zinc/50/90/58/212509058.db2.gz	PWBXNTTVFODEME-MUQADHOPSA-N	-1	0	340.485	3.997	1	30		EHEFRM
CCCc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)[O-]	ZINC000073165830	216359457	/nfs/dbraw/zinc/35/94/57/216359457.db2.gz	UQFPRGCRVZIQJL-UHFFFAOYSA-N	-1	0	329.783	3.551	1	30		EHEFRM
COc1ccc(Cl)cc1N=Cc1c([O-])c2ccccc2oc1=O	ZINC000102665391	204045391	/nfs/dbraw/zinc/04/53/91/204045391.db2.gz	QCOFVLQILHBBHI-DJKKODMXSA-N	-1	0	329.739	3.911	1	30		EHEFRM
N#Cc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)c(C(=O)[O-])c1	ZINC000028887071	202178899	/nfs/dbraw/zinc/17/88/99/202178899.db2.gz	UBTODVHGILTEAB-UHFFFAOYSA-N	-1	0	349.371	3.632	1	30		EHEFRM
CC#CSc1nc(=O)c(C)c(C(=O)c2cccc3ccccc32)[n-]1	ZINC000028634943	212627790	/nfs/dbraw/zinc/62/77/90/212627790.db2.gz	LVQWMTLWXGKUGW-UHFFFAOYSA-N	-1	0	334.400	3.948	1	30		EHEFRM
CC(=O)c1ccc(N=Nc2c([O-])c3cc(Cl)ccc3[nH]c2=O)cc1	ZINC000096910597	203899931	/nfs/dbraw/zinc/89/99/31/203899931.db2.gz	NZZLWHGPARQTIF-QNGOZBTKSA-N	-1	0	341.754	3.795	1	30		EHEFRM
CC(=O)C1=C([O-])[C@H](CC(C)C)N(CC2=CC[C@H]3C[C@@H]2C3(C)C)C1=O	ZINC000101161578	204002741	/nfs/dbraw/zinc/00/27/41/204002741.db2.gz	NQCWOUANHKSYMX-FXFNIYSYSA-N	-1	0	331.456	3.637	1	30		EHEFRM
C=CC(C)(C)c1c([O-])c2c(c3ccc(=O)oc31)OC(C)(C)CC2=O	ZINC000038782881	213225370	/nfs/dbraw/zinc/22/53/70/213225370.db2.gz	PSVNHBQNGNPKTQ-UHFFFAOYSA-N	-1	0	328.364	3.706	1	30		EHEFRM
Cn1cc(C2C(=O)C(=O)C(c3ccccc3)=C([O-])C2=O)c2ccccc21	ZINC000100863759	203999043	/nfs/dbraw/zinc/99/90/43/203999043.db2.gz	AJYHOWJQVXCRRS-UHFFFAOYSA-N	-1	0	345.354	3.569	1	30		EHEFRM
CC(=O)C1=C([O-])[C@H](CC(C)C)N(CC2=CC[C@@H]3C[C@H]2C3(C)C)C1=O	ZINC000101161582	204002791	/nfs/dbraw/zinc/00/27/91/204002791.db2.gz	NQCWOUANHKSYMX-KYFBAYLKSA-N	-1	0	331.456	3.637	1	30		EHEFRM
C=C(CC[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)[O-])CCC[C@]21C)[C@@H](O)CO	ZINC000015061220	574413734	/nfs/dbraw/zinc/41/37/34/574413734.db2.gz	SHHPWUDUFQJUTF-VBYALHQYSA-N	-1	0	336.472	3.540	1	30	endogenous,in-man	EHEFRM
O=C(Nc1ccc(Br)cc1)C1=C([O-])c2ccccc2C1=O	ZINC000026987565	202151762	/nfs/dbraw/zinc/15/17/62/202151762.db2.gz	NAGBMCRDFUEUGU-UHFFFAOYSA-N	-1	0	344.164	3.553	1	30		EHEFRM
CCOC(=O)[C@H]1C([O-])=C2Sc3cc(Cl)ccc3N=C2C[C@H]1C	ZINC000033997437	202271623	/nfs/dbraw/zinc/27/16/23/202271623.db2.gz	MLINRHYVNRGQIA-AMIZOPFISA-N	-1	0	337.828	3.857	1	30		EHEFRM
O=c1[nH]c2c(cccc2[N+](=O)[O-])c([O-])c1N=Nc1cccc(Cl)c1	ZINC000072177518	203181866	/nfs/dbraw/zinc/18/18/66/203181866.db2.gz	JQWMCRRSTBXJNW-UYRXBGFRSA-N	-1	0	344.714	3.501	1	30		EHEFRM
O=C([O-])C(O)=CC(=O)c1cccc(OCc2ccc(Cl)cc2)c1	ZINC000101194286	204002269	/nfs/dbraw/zinc/00/22/69/204002269.db2.gz	FCXRCRRPFVTAPG-SXGWCWSVSA-N	-1	0	332.739	3.628	1	30		EHEFRM
COc1cccc(C=CC([O-])=C2C(=O)C(C)=C(OC)C(C)(C)C2=O)c1	ZINC000101409652	204006008	/nfs/dbraw/zinc/00/60/08/204006008.db2.gz	UPMHFWPUMRZHTN-DSIBUQCCSA-N	-1	0	342.391	3.619	1	30		EHEFRM
CC(C)C1=C([O-])C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2C=O	ZINC000100077580	560053504	/nfs/dbraw/zinc/05/35/04/560053504.db2.gz	FNVJTTXDUBERGV-CKBSFLJSSA-N	-1	0	330.424	3.564	1	30	biogenic,in-vitro	EHEFRM
O=C([O-])[C@H]1C[C@@H]1c1ccc(C#Cc2cc(Cl)nc(Cl)c2)cc1	ZINC000072117050	216012142	/nfs/dbraw/zinc/01/21/42/216012142.db2.gz	WFWPUSGERNZBOW-KGLIPLIRSA-N	-1	0	332.186	3.976	1	30		EHEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(Cl)c1C	ZINC000103333929	204075530	/nfs/dbraw/zinc/07/55/30/204075530.db2.gz	XMAUVDHVETUZPZ-CAPFRKAQSA-N	-1	0	326.787	3.839	3	30		EHEFRM
CCC/C=C\Cc1ccccc1C#CCCC1=C([O-])C(O)C(=O)O1	ZINC000100802129	219107458	/nfs/dbraw/zinc/10/74/58/219107458.db2.gz	ZKTPWJUABLMFMF-CHYADLBTSA-N	-1	0	326.392	3.970	1	30		EHEFRM
C=CCc1c(Cl)nccc1C#Cc1ccc(CCC(=O)[O-])cc1	ZINC000072118610	216012229	/nfs/dbraw/zinc/01/22/29/216012229.db2.gz	JFVRKDBXQCMSTP-UHFFFAOYSA-N	-1	0	325.795	3.881	1	30		EHEFRM
COc1ccc(Br)cc1C=NNc1cccc(C(=O)[O-])c1	ZINC000036322730	202321942	/nfs/dbraw/zinc/32/19/42/202321942.db2.gz	RVBCVFMKHBMCME-MFOYZWKCSA-N	-1	0	349.184	3.602	1	30		EHEFRM
CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N([O-])C2=O)cc1	ZINC000013370357	560215251	/nfs/dbraw/zinc/21/52/51/560215251.db2.gz	OJSZXJGYUVZRNU-UHFFFAOYSA-N	-1	0	329.396	3.589	1	30	biogenic,in-vitro	EHEFRM
O=C([O-])C(O)=CC(=O)c1ccc(-c2ccc(Br)cc2)cc1	ZINC000102183037	204033390	/nfs/dbraw/zinc/03/33/90/204033390.db2.gz	LAEFUAUIHXJHSH-OQLLNIDSSA-N	-1	0	347.164	3.825	1	30		EHEFRM
C/C(=C/C(=O)[O-])CC[C@@H]1[C@H](C)CC[C@@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)C=O	ZINC000036378698	202323874	/nfs/dbraw/zinc/32/38/74/202323874.db2.gz	JBTDOHIMBPYEIY-OKTCYEMFSA-N	-1	0	336.472	3.826	1	30		EHEFRM
C=C(C)[C@@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)C(C)C)=C3[O-]	ZINC000014514786	201057420	/nfs/dbraw/zinc/05/74/20/201057420.db2.gz	WBAVIIHCFULVRM-BKOMJCAWSA-N	-1	0	344.451	3.810	1	30		EHEFRM
O=C1C=C([O-])C(=O)C(c2c3ccccc3[nH]c2-c2ccccc2)C1=O	ZINC000043815751	202516578	/nfs/dbraw/zinc/51/65/78/202516578.db2.gz	KBEOJXFKTQDKTC-UHFFFAOYSA-N	-1	0	331.327	3.698	1	30		EHEFRM
CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2[O-])cc(O)c1O	ZINC000014762512	560225700	/nfs/dbraw/zinc/22/57/00/560225700.db2.gz	XHTOWVVXFDSBGH-XBXARRHUSA-N	-1	0	340.375	3.914	1	30	biogenic,in-vitro	EHEFRM
N#Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2OCC(=O)[O-])c1	ZINC000071332146	215762654	/nfs/dbraw/zinc/76/26/54/215762654.db2.gz	HKAAVWSTGFVPGS-UHFFFAOYSA-N	-1	0	339.244	3.847	1	30		EHEFRM
CCC[C@]12Cc3cc(OCC(=O)[O-])c(C)c(C)c3C1=CC(=O)CC2	ZINC000027900581	212583580	/nfs/dbraw/zinc/58/35/80/212583580.db2.gz	WJGWKQZHYNQFTN-FQEVSTJZSA-N	-1	0	328.408	3.856	1	30		EHEFRM
CC(C)C1=C[C@@]2(O)CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1=O	ZINC000014496225	571710454	/nfs/dbraw/zinc/71/04/54/571710454.db2.gz	BDGVLOCEQIJJDJ-UFHDJZAFSA-N	-1	0	334.456	3.580	1	30	endogenous,in-man	EHEFRM
CC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(O)c(O)c3)c([O-])cc2O1	ZINC000103221122	219271793	/nfs/dbraw/zinc/27/17/93/219271793.db2.gz	DBVYNXDREGTBRL-HWKANZROSA-N	-1	0	338.359	3.884	1	30		EHEFRM
CCCCCC/C(=N/O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	ZINC000038542620	291000102	/nfs/dbraw/zinc/00/01/02/291000102.db2.gz	WSXNOMCXDBOKBX-MOSHPQCFSA-N	-1	0	345.395	3.810	1	30	biogenic,in-vitro	EHEFRM
CCCCCCCc1[n-]c2ccc([N+](=O)[O-])cc2c(=O)c1C(=O)O	ZINC000169308233	528138052	/nfs/dbraw/zinc/13/80/52/528138052.db2.gz	GBXTUMVGCMBUFH-UHFFFAOYSA-N	-1	0	332.356	3.647	1	30		EHEFRM
COc1c(O)c2cc3c(cc(=O)c2cc1C(C)C)C(C)(C)C(=O)C=C3	ZINC000005761568	291001223	/nfs/dbraw/zinc/00/12/23/291001223.db2.gz	LKWPNJGNAHHUDE-UHFFFAOYSA-N	-1	0	338.403	3.911	1	30	biogenic,in-vitro	EHEFRM
O=C([O-])c1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1	ZINC000036382289	213092613	/nfs/dbraw/zinc/09/26/13/213092613.db2.gz	HACYRPHHUTWZIK-MRXNPFEDSA-N	-1	0	336.343	3.644	3	30		EHEFRM
CC1(C)OC(=S)[N-]c2ccc(-c3ccc(C#N)n3CCF)cc21	ZINC000049783900	214032011	/nfs/dbraw/zinc/03/20/11/214032011.db2.gz	AEEPPOVMRCWFEH-UHFFFAOYSA-N	-1	0	329.400	3.958	1	30		EHEFRM
CC[C@H](C)[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1C	ZINC000049050320	213981576	/nfs/dbraw/zinc/98/15/76/213981576.db2.gz	AAHUBXAXTFBXQM-BUXKBTBVSA-N	-1	0	326.396	3.637	1	30		EHEFRM
COc1ccc(C=CC(=O)C=C([O-])c2cc(Cl)ccc2O)cc1	ZINC000003903669	210089059	/nfs/dbraw/zinc/08/90/59/210089059.db2.gz	CBQAPUSNOSEIAQ-QHHAFSJGSA-N	-1	0	330.767	3.910	1	30		EHEFRM
Cc1ccc(/C=C2\CN(CC(=O)[O-])c3c(Cl)cccc3C2=O)cc1	ZINC000103220831	219271712	/nfs/dbraw/zinc/27/17/12/219271712.db2.gz	MECNPCKTUDOWPN-NTEUORMPSA-N	-1	0	341.794	3.819	1	30		EHEFRM
CC(C)Cc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)[O-]	ZINC000073165833	216359267	/nfs/dbraw/zinc/35/92/67/216359267.db2.gz	PXIOUKFUJZNOKF-UHFFFAOYSA-N	-1	0	343.810	3.797	1	30		EHEFRM
O=C1C=C([O-])C(=O)C(c2c[nH]c3c2cccc3Cc2ccccc2)C1=O	ZINC000036160192	213074266	/nfs/dbraw/zinc/07/42/66/213074266.db2.gz	JXGUBCOORRQLPI-UHFFFAOYSA-N	-1	0	345.354	3.622	1	30		EHEFRM
N#Cc1ccc2[nH]c(C[C@@H](CC(=O)[O-])c3ccc(Cl)cc3)nc2c1	ZINC000072118932	216012159	/nfs/dbraw/zinc/01/21/59/216012159.db2.gz	TUPNSCGRYCRUSN-ZDUSSCGKSA-N	-1	0	339.782	3.889	1	30		EHEFRM
COc1ccccc1CSc1[n-]c(=O)c(C#N)c2c1CCCC2	ZINC000073129774	216353624	/nfs/dbraw/zinc/35/36/24/216353624.db2.gz	AUNCWDRXUJUNNM-UHFFFAOYSA-N	-1	0	326.421	3.839	1	30		EHEFRM
CCCCCCCCOC(=O)c1coc2cc([O-])cc(O)c2c1=O	ZINC000049783631	214031238	/nfs/dbraw/zinc/03/12/38/214031238.db2.gz	AVTZBRBNUXCBGW-UHFFFAOYSA-N	-1	0	334.368	3.722	1	30		EHEFRM
CC1=C(C)C(=O)C([C@@H](CCCC(=O)[O-])c2ccccc2)=C(C)C1=O	ZINC000100821474	219108179	/nfs/dbraw/zinc/10/81/79/219108179.db2.gz	MVLORLMNVZSREI-INIZCTEOSA-N	-1	0	326.392	3.830	1	30		EHEFRM
CC(C)=CCC1=C([O-])C(C(=O)C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O	ZINC000101569872	219140657	/nfs/dbraw/zinc/14/06/57/219140657.db2.gz	GUNBAHZZNOGDOI-FQEVSTJZSA-N	-1	0	348.439	3.862	1	30		EHEFRM
Cn1c(=O)c(C(=S)Nc2ccccc2)c([O-])c2cc(Cl)ccc21	ZINC000100830564	219108464	/nfs/dbraw/zinc/10/84/64/219108464.db2.gz	MKGBDUFHUCSUTN-UHFFFAOYSA-N	-1	0	344.823	3.906	1	30		EHEFRM
C/C(=C/C(=O)[O-])CC[C@@H]1[C@@H](C)CC[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)C=O	ZINC000036378701	213091503	/nfs/dbraw/zinc/09/15/03/213091503.db2.gz	JBTDOHIMBPYEIY-RZYWYCPHSA-N	-1	0	336.472	3.826	1	30		EHEFRM
CCCCC[C@H](O)/C=C/C(=O)[C@H](CCCCCCCC(=O)[O-])OC	ZINC000013338872	211549127	/nfs/dbraw/zinc/54/91/27/211549127.db2.gz	VFSWPXFUIZSPGW-YARQWZEPSA-N	-1	0	342.476	3.883	1	30	endogenous,in-man	EHEFRM
CCCCCCCCCCC[C@@H]1OC[C@@H](C2=C([O-])C(O)C(=O)O2)O1	ZINC000169308750	528124644	/nfs/dbraw/zinc/12/46/44/528124644.db2.gz	YFTRMNAANQZBIN-VBQJREDUSA-N	-1	0	342.432	3.902	1	30		EHEFRM
C=C(CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)[O-])[C@@H](O)CO	ZINC000015061223	574413738	/nfs/dbraw/zinc/41/37/38/574413738.db2.gz	SHHPWUDUFQJUTF-OIGVQNGMSA-N	-1	0	336.472	3.540	1	30	endogenous,in-man	EHEFRM
O=C1C=C(Nc2ccc(Br)cc2)c2ccccc2/C1=N/[O-]	ZINC000102979363	219245218	/nfs/dbraw/zinc/24/52/18/219245218.db2.gz	YZOQNZKPKFZJLV-MNDPQUGUSA-N	-1	0	343.180	3.663	1	30		EHEFRM
CCCCC[C@@H](O)/C=C/C(=O)[C@H](CCCCCCCC(=O)[O-])OC	ZINC000013338873	211548463	/nfs/dbraw/zinc/54/84/63/211548463.db2.gz	VFSWPXFUIZSPGW-HTKCQIJRSA-N	-1	0	342.476	3.883	1	30	endogenous,in-man	EHEFRM
CC(C)Sc1sc(C(=O)[O-])c(-c2ccc(O)c(O)c2)c1C#N	ZINC000169329729	528335490	/nfs/dbraw/zinc/33/54/90/528335490.db2.gz	ULJZICYJVOKVTR-UHFFFAOYSA-N	-1	0	335.406	3.897	1	30		EHEFRM
CC(C)C1=C[C@]2(O)CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1=O	ZINC000014496222	571710563	/nfs/dbraw/zinc/71/05/63/571710563.db2.gz	BDGVLOCEQIJJDJ-QQXMDYFESA-N	-1	0	334.456	3.580	1	30	endogenous,in-man	EHEFRM
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H]1O[C@H](O)C=C1C(=O)[O-]	ZINC000040424117	213303006	/nfs/dbraw/zinc/30/30/06/213303006.db2.gz	WMUHHECWRXDARQ-YPLULLRNSA-N	-1	0	334.456	3.904	1	30		EHEFRM
O=C([O-])c1cccc(-c2ccc([C@@H]3COC4(C=CC(=O)C=C4)O3)cc2)c1	ZINC000096916475	218899179	/nfs/dbraw/zinc/89/91/79/218899179.db2.gz	ATZAXAUMWDNRSF-IBGZPJMESA-N	-1	0	348.354	3.531	1	30		EHEFRM
CCCCCCCCCCC[C@H]1OC[C@@H](C2=C([O-])C(O)C(=O)O2)O1	ZINC000169308751	528124992	/nfs/dbraw/zinc/12/49/92/528124992.db2.gz	YFTRMNAANQZBIN-ZQIUZPCESA-N	-1	0	342.432	3.902	1	30		EHEFRM
N#CC(=N[O-])C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000066098813	215010131	/nfs/dbraw/zinc/01/01/31/215010131.db2.gz	CEMZVBWQJXVEQW-DNTJNYDQSA-N	-1	0	325.168	3.666	1	30		EHEFRM
C=C[C@](C)(O)CC[C@]1(C)C2=CC(=O)C[C@](C)(C(=O)[O-])[C@H]2CC[C@H]1C	ZINC000040393186	213296953	/nfs/dbraw/zinc/29/69/53/213296953.db2.gz	WRUUAUYSSLTCMP-DDYJPHFUSA-N	-1	0	334.456	3.746	1	30		EHEFRM
C=C1CC[C@@H]2[C@@](C)(C(=O)[O-])CCC[C@@]2(C)[C@@H]1CC/C(=C\CO)CO	ZINC000229768599	242197585	/nfs/dbraw/zinc/19/75/85/242197585.db2.gz	UTBCORIJXVSSBE-ODLSTWPBSA-N	-1	0	336.472	3.541	1	30		EHEFRM
CC1(C)Cc2c(cc(-c3ccccc3)n2[C@@H](CS)C(=O)[O-])C(=O)C1	ZINC000028873229	212641012	/nfs/dbraw/zinc/64/10/12/212641012.db2.gz	GYPBRLLMAMXIDJ-INIZCTEOSA-N	-1	0	343.448	3.866	1	30		EHEFRM
C[C@@H]1CCC[C@@H](C(=O)/C(=C/c2cccc(Cl)c2)C(=O)C(=O)[O-])C1	ZINC000005722650	210522965	/nfs/dbraw/zinc/52/29/65/210522965.db2.gz	WXZJANUZVNOTHQ-LOWOIUNESA-N	-1	0	334.799	3.773	1	30		EHEFRM
Cc1ccc(Cl)cc1NC(=S)N1CCC[C@@](C)(C(=O)[O-])C1	ZINC000040449702	213305642	/nfs/dbraw/zinc/30/56/42/213305642.db2.gz	SCVSVJURFFUJBT-OAHLLOKOSA-N	-1	0	326.849	3.752	1	30		EHEFRM
CCCCCCCCNc1nc(-c2cccnc2)c(C#N)c(=O)[n-]1	ZINC000003649620	210072416	/nfs/dbraw/zinc/07/24/16/210072416.db2.gz	BOSSANJTYVSPCR-UHFFFAOYSA-N	-1	0	325.416	3.888	1	30		EHEFRM
Cc1ccc2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1)CN2CC(=O)[O-]	ZINC000103208811	219270764	/nfs/dbraw/zinc/27/07/64/219270764.db2.gz	VVAZZNOPWLCXCU-NTEUORMPSA-N	-1	0	341.794	3.819	1	30		EHEFRM
CCn1nc(-c2ccccc2)c(C#N)c1CCc1ccccc1C(=O)[O-]	ZINC000049784989	214032430	/nfs/dbraw/zinc/03/24/30/214032430.db2.gz	NHVYRZLLACGXPG-UHFFFAOYSA-N	-1	0	345.402	3.925	1	30		EHEFRM
CC(C=CC(=O)C1=C([O-])CN(C)C1=O)=Cc1cccc2ccccc12	ZINC000100758071	219105503	/nfs/dbraw/zinc/10/55/03/219105503.db2.gz	DKQJSEXSHDZNOX-CYZWUHAYSA-N	-1	0	333.387	3.653	1	30		EHEFRM
CC(C)Oc1ccc(Cc2ccccc2)cc1C(=O)C=C(O)C(=O)[O-]	ZINC000003923697	210093526	/nfs/dbraw/zinc/09/35/26/210093526.db2.gz	WKVYYWXUMIAGMA-ATVHPVEESA-N	-1	0	340.375	3.617	1	30		EHEFRM
O=C1C=C([O-])C(=O)C(c2c[nH]c3c2cccc3-c2ccccc2)C1=O	ZINC000036160188	213074178	/nfs/dbraw/zinc/07/41/78/213074178.db2.gz	LOWPHESVUVBEAT-UHFFFAOYSA-N	-1	0	331.327	3.698	1	30		EHEFRM
CCCCCCCCCS(=O)(=O)NCc1cccc(C(=O)[O-])c1	ZINC000049878355	214035696	/nfs/dbraw/zinc/03/56/96/214035696.db2.gz	LQSKFIJPOTWVSS-UHFFFAOYSA-N	-1	0	341.473	3.555	1	30		EHEFRM
O=S(=O)([O-])c1cc(O)c(/N=C/c2ccccc2)c2ccccc21	ZINC000098083297	219080807	/nfs/dbraw/zinc/08/08/07/219080807.db2.gz	PVCJDEICKLYYOU-WOJGMQOQSA-N	-1	0	327.361	3.543	1	30		EHEFRM
COc1cc([O-])c(C(=O)/C=C/c2ccccc2)cc1CN1CCCC1	ZINC000040836322	213391933	/nfs/dbraw/zinc/39/19/33/213391933.db2.gz	JXKOILZIXHUTSK-MDZDMXLPSA-N	-1	0	337.419	3.893	1	30		EHEFRM
CCc1cc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2)c(OC)cc1OC	ZINC000035274510	213017014	/nfs/dbraw/zinc/01/70/14/213017014.db2.gz	KVVKPVIYTJWRET-MDZDMXLPSA-N	-1	0	340.375	3.861	1	30		EHEFRM
CC1=C[C@@]2(CC#N)[C@@H](O)C[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000072108000	216009206	/nfs/dbraw/zinc/00/92/06/216009206.db2.gz	DBBGJTJAEVFIMS-FTQUJXNBSA-N	-1	0	331.456	3.905	1	30		EHEFRM
COc1cc(C=O)cc(/C=N/c2ccc(Br)cc2)c1[O-]	ZINC000001661939	209777100	/nfs/dbraw/zinc/77/71/00/209777100.db2.gz	NREJEICTUDYQGR-CAOOACKPSA-N	-1	0	334.169	3.726	1	30		EHEFRM
C[C@H]1CCC[C@@H](C(=O)/C(=C/c2cccc(Cl)c2)C(=O)C(=O)[O-])C1	ZINC000001624619	209769600	/nfs/dbraw/zinc/76/96/00/209769600.db2.gz	WXZJANUZVNOTHQ-WEWJOJFYSA-N	-1	0	334.799	3.773	1	30		EHEFRM
CC(C)C1=C[C@@]2(O)CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1=O	ZINC000014496220	571710528	/nfs/dbraw/zinc/71/05/28/571710528.db2.gz	BDGVLOCEQIJJDJ-LHDHZVESSA-N	-1	0	334.456	3.580	1	30	endogenous,in-man	EHEFRM
CN(C)c1ccc(-c2nc(NC3CCCCC3)[n-]c(=O)c2C#N)cc1	ZINC000003649581	210071961	/nfs/dbraw/zinc/07/19/61/210071961.db2.gz	OGNILYUSSGQJEA-UHFFFAOYSA-N	-1	0	337.427	3.531	1	30		EHEFRM
Oc1ccc(C(=S)NN=C(c2ccccc2)c2ccccc2)c(O)c1	ZINC000103167296	219265159	/nfs/dbraw/zinc/26/51/59/219265159.db2.gz	CFNZAAFDCJTFCS-UHFFFAOYSA-N	-1	0	348.427	3.816	1	30		EHEFRM
C=CCOc1ccc(C(=O)/C=C/c2cc(OC)cc(OC)c2)c([O-])c1	ZINC000073199188	216363517	/nfs/dbraw/zinc/36/35/17/216363517.db2.gz	RNFGCQKOWASNGZ-VMPITWQZSA-N	-1	0	340.375	3.870	1	30		EHEFRM
COc1c2ccoc2ccc1C([O-])=CC(=O)c1ccc2c(c1)OCO2	ZINC000101878026	219169430	/nfs/dbraw/zinc/16/94/30/219169430.db2.gz	UGTDFAIKXQRVER-ZROIWOOFSA-N	-1	0	338.315	3.952	1	30		EHEFRM
Cc1cccc(/C=C2\CN(CC(=O)[O-])c3c(Cl)cccc3C2=O)c1	ZINC000103208686	219270196	/nfs/dbraw/zinc/27/01/96/219270196.db2.gz	BSLJHBLZDQSLFQ-NTEUORMPSA-N	-1	0	341.794	3.819	1	30		EHEFRM
CCCCCCCCCCCCCC(=O)C[C@@H](O)S(=O)(=O)[O-]	ZINC000103273910	219281662	/nfs/dbraw/zinc/28/16/62/219281662.db2.gz	MOSVEQVKHRMPTG-INIZCTEOSA-N	-1	0	336.494	3.853	1	30		EHEFRM
CCCCCCCCCCC[C@@H]1OC[C@H](C2=C([O-])C(O)C(=O)O2)O1	ZINC000169308754	528125265	/nfs/dbraw/zinc/12/52/65/528125265.db2.gz	YFTRMNAANQZBIN-CPUCHLNUSA-N	-1	0	342.432	3.902	1	30		EHEFRM
COc1ccc(C=CC([O-])=C2C(=O)C(C)=C(OC)C(C)(C)C2=O)cc1	ZINC000101083224	219116004	/nfs/dbraw/zinc/11/60/04/219116004.db2.gz	SYJYGQRYVWQEHF-KEPSEWPCSA-N	-1	0	342.391	3.619	1	30		EHEFRM
CC(C=CC(=O)C1=C([O-])CN(C)C1=O)=Cc1ccc2ccccc2c1	ZINC000102201534	219190566	/nfs/dbraw/zinc/19/05/66/219190566.db2.gz	IMQXQIQKYTWDGO-APBFJCRLSA-N	-1	0	333.387	3.653	1	30		EHEFRM
CCCCCCCCCCCC[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]	ZINC000073333381	216379593	/nfs/dbraw/zinc/37/95/93/216379593.db2.gz	WJMKXVPURYWBNU-AWEZNQCLSA-N	-1	0	337.397	3.521	1	30		EHEFRM
CC(C)C1=C([O-])C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)C1C(=O)C2=O	ZINC000044387093	560085318	/nfs/dbraw/zinc/08/53/18/560085318.db2.gz	JDAVZMSBGQYYQP-HXUWFJFHSA-N	-1	0	344.407	3.514	1	30	biogenic,in-vitro	EHEFRM
CCC([O-])=C1c2ccc(NC(=O)Nc3ccccc3)cc2N(O)C1=O	ZINC000103238390	219273729	/nfs/dbraw/zinc/27/37/29/219273729.db2.gz	TZCAECRSWQRYNG-NXVVXOECSA-N	-1	0	339.351	3.746	1	30		EHEFRM
CN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N\c1ccccc1	ZINC000004660301	210239940	/nfs/dbraw/zinc/23/99/40/210239940.db2.gz	MMIXTDQJYBALLO-DCOUVPPESA-N	-1	0	338.388	3.619	1	30		EHEFRM
COC1=C(C)C(=O)C(=C([O-])C=Cc2ccc(C)cc2)C(=O)C1(C)C	ZINC000101083033	219115526	/nfs/dbraw/zinc/11/55/26/219115526.db2.gz	FELAQFBJEVFKOA-QLJIQFCGSA-N	-1	0	326.392	3.919	1	30		EHEFRM
CC(C)C1=CC(=O)C2=C(CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)C1=O	ZINC000014286265	211730716	/nfs/dbraw/zinc/73/07/16/211730716.db2.gz	REEKIKKEQHNJQO-UIAACRFSSA-N	-1	0	330.424	3.708	1	30		EHEFRM
Cc1cc(C)cc(/C=C2\CN(CC(=O)[O-])c3c(C)cccc3C2=O)c1	ZINC000103175990	219265759	/nfs/dbraw/zinc/26/57/59/219265759.db2.gz	YZGGCXHRLMBLAJ-LICLKQGHSA-N	-1	0	335.403	3.783	1	30		EHEFRM
O=C1c2cccc(O)c2C(=O)c2c([O-])cc(/C=N/c3ccccc3)cc21	ZINC000103268096	219278684	/nfs/dbraw/zinc/27/86/84/219278684.db2.gz	QSKWEULINLMCGS-SSDVNMTOSA-N	-1	0	343.338	3.624	1	30		EHEFRM
C=C[C@]1(C)CC[C@@]2(O)[C@@H](C1)C(=O)C[C@H]1[C@](C)(C(=O)[O-])CCC[C@]12C	ZINC000040564497	213351582	/nfs/dbraw/zinc/35/15/82/213351582.db2.gz	QWUJSFMPRYDMES-KZGWPWDHSA-N	-1	0	334.456	3.580	1	30		EHEFRM
C=C(C)COc1ccc2c(oc3c(CC(=O)[O-])cccc3c2=O)c1C	ZINC000027555675	212563827	/nfs/dbraw/zinc/56/38/27/212563827.db2.gz	PMJNVAASFFIGMS-UHFFFAOYSA-N	-1	0	338.359	3.837	1	30		EHEFRM
C#Cc1cccc(Nc2nc3ccccc3n3cc(C(=O)[O-])cc23)c1	ZINC000096923831	218900018	/nfs/dbraw/zinc/90/00/18/218900018.db2.gz	LCQSTJCDYOYRIP-UHFFFAOYSA-N	-1	0	327.343	3.911	1	30		EHEFRM
CCCCCCCCC(=O)Oc1coc2cc([O-])cc(O)c2c1=O	ZINC000049784072	214031264	/nfs/dbraw/zinc/03/12/64/214031264.db2.gz	SIKLULUDVNYRTD-UHFFFAOYSA-N	-1	0	334.368	3.860	1	30		EHEFRM
O=C([O-])[C@@H]1C[C@H]1c1ccc(C#Cc2cc(Cl)nc(Cl)c2)cc1	ZINC000072117051	216012389	/nfs/dbraw/zinc/01/23/89/216012389.db2.gz	WFWPUSGERNZBOW-UONOGXRCSA-N	-1	0	332.186	3.976	1	30		EHEFRM
O=C([O-])[C@@H]1C[C@@H]1c1ccc(C#Cc2cc(Cl)nc(Cl)c2)cc1	ZINC000072117052	216012663	/nfs/dbraw/zinc/01/26/63/216012663.db2.gz	WFWPUSGERNZBOW-ZIAGYGMSSA-N	-1	0	332.186	3.976	1	30		EHEFRM
O=C([O-])COc1ccc(Cl)cc1C#Cc1ccc(Cl)s1	ZINC000073196055	216362303	/nfs/dbraw/zinc/36/23/03/216362303.db2.gz	VIOXBGTWGDEQCC-UHFFFAOYSA-N	-1	0	327.188	3.918	1	30		EHEFRM
CC(C)C1=C([O-])C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2C=O	ZINC000102012965	219179742	/nfs/dbraw/zinc/17/97/42/219179742.db2.gz	CUHYFBDPKKIXRW-CKBSFLJSSA-N	-1	0	330.424	3.564	1	30	biogenic,in-vitro	EHEFRM
CCCCCCCCC(=O)OCc1coc2cc([O-])cc(O)c2c1=O	ZINC000049781088	214031772	/nfs/dbraw/zinc/03/17/72/214031772.db2.gz	BBVPCDYETWPGHN-UHFFFAOYSA-N	-1	0	348.395	3.998	1	30		EHEFRM
O=C1C(=O)C(c2c[nH]c3ccccc32)C(=O)C([O-])=C1c1ccccc1	ZINC000037866063	213171701	/nfs/dbraw/zinc/17/17/01/213171701.db2.gz	ZSQKHJXLUFGBIE-UHFFFAOYSA-N	-1	0	331.327	3.558	1	30		EHEFRM
CC(C)=CCc1cc(C(=O)/C=C\c2ccc(O)c(O)c2)c([O-])cc1O	ZINC000095909868	560059460	/nfs/dbraw/zinc/05/94/60/560059460.db2.gz	FEALTYYKRMRXTG-DAXSKMNVSA-N	-1	0	340.375	3.914	1	30	biogenic,in-vitro	EHEFRM
COC1=C(C)C(=O)C(=C([O-])C=Cc2ccccc2C)C(=O)C1(C)C	ZINC000102201848	219190652	/nfs/dbraw/zinc/19/06/52/219190652.db2.gz	IXISKWFMZFBKEA-QLJIQFCGSA-N	-1	0	326.392	3.919	1	30		EHEFRM
CC1=C(C)C(=O)C([C@H](CCCCC(=O)[O-])c2cccnc2)=C(C)C1=O	ZINC000038159536	213203979	/nfs/dbraw/zinc/20/39/79/213203979.db2.gz	RGTJIZBZGKZANC-MRXNPFEDSA-N	-1	0	341.407	3.615	1	30		EHEFRM
N#Cc1ccc2[nH]c(C[C@H](CC(=O)[O-])c3ccc(Cl)cc3)nc2c1	ZINC000072118933	216012985	/nfs/dbraw/zinc/01/29/85/216012985.db2.gz	TUPNSCGRYCRUSN-CYBMUJFWSA-N	-1	0	339.782	3.889	1	30		EHEFRM
COc1ccc([C@]2(C#N)C[C@H]3C[C@@H](C(=O)[O-])C[C@H]3C2)cc1OC(C)C	ZINC000100776543	219106617	/nfs/dbraw/zinc/10/66/17/219106617.db2.gz	MIEYXCNNFZBWEU-HZNRYEECSA-N	-1	0	343.423	3.765	1	30		EHEFRM
CCC/C=C\Cc1ccccc1C#CCCC1=C([O-])C(O)C(=O)O1	ZINC000100802125	219107321	/nfs/dbraw/zinc/10/73/21/219107321.db2.gz	ZKTPWJUABLMFMF-VGOKWCNXSA-N	-1	0	326.392	3.970	1	30		EHEFRM
Cc1ccc(Cl)cc1NC(=S)N1CCC[C@](C)(C(=O)[O-])C1	ZINC000040449704	213305336	/nfs/dbraw/zinc/30/53/36/213305336.db2.gz	SCVSVJURFFUJBT-HNNXBMFYSA-N	-1	0	326.849	3.752	1	30		EHEFRM
COc1ccccc1C=CC([O-])=C1C(=O)C(C)=C(OC)C(C)(C)C1=O	ZINC000101083226	219116503	/nfs/dbraw/zinc/11/65/03/219116503.db2.gz	GEDOGMOGSZPGKM-OIPGSKEASA-N	-1	0	342.391	3.619	1	30		EHEFRM
CC1=CCC[C@H]2[C@@H](C)[C@@](C)(CC3=C([O-])C(=O)C=C(N)C3=O)CC[C@]12C	ZINC000101824703	219166344	/nfs/dbraw/zinc/16/63/44/219166344.db2.gz	YSBFGMTUOBCPDD-NEGFDYCVSA-N	-1	0	343.467	3.982	1	30		EHEFRM
CC1=CC(=O)C[C@H]2[C@@]1(C)C[C@@H](O)[C@@H](C)[C@]2(C)CC[C@H](C)CC(=O)[O-]	ZINC000095912179	290999573	/nfs/dbraw/zinc/99/95/73/290999573.db2.gz	DROWFFWPWNOZDP-OWTTWIIJSA-N	-1	0	336.472	3.826	1	30	biogenic,in-vitro	EHEFRM
O=C([O-])C(O)=CC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1	ZINC000101194280	219118859	/nfs/dbraw/zinc/11/88/59/219118859.db2.gz	UCHDSAXDODCWNW-SXGWCWSVSA-N	-1	0	332.739	3.628	1	30		EHEFRM
N#Cc1c(=O)[n-]c(NC2CCCCCC2)nc1-c1ccc(F)cc1	ZINC000003649668	210072159	/nfs/dbraw/zinc/07/21/59/210072159.db2.gz	JSRGLKBFIHPCNU-UHFFFAOYSA-N	-1	0	326.375	3.582	1	30		EHEFRM
CN(C)c1ccc(-c2nc(Nc3ccc(F)cc3)[n-]c(=O)c2C#N)cc1	ZINC000003649561	210071303	/nfs/dbraw/zinc/07/13/03/210071303.db2.gz	PFBKBYFFDMBGFZ-UHFFFAOYSA-N	-1	0	349.369	3.670	1	30		EHEFRM
N#Cc1c(=O)[n-]c(SCc2ccccc2Cl)c2c1CCOC2	ZINC000073160363	216358195	/nfs/dbraw/zinc/35/81/95/216358195.db2.gz	CVNXVCQYNMDAAW-UHFFFAOYSA-N	-1	0	332.812	3.677	1	30		EHEFRM
C=C(CC[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)[O-])CCC[C@@]21C)[C@@H](O)CO	ZINC000015061221	574413741	/nfs/dbraw/zinc/41/37/41/574413741.db2.gz	SHHPWUDUFQJUTF-OCBLOMHFSA-N	-1	0	336.472	3.540	1	30	endogenous,in-man	EHEFRM
C=C(CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)[O-])CCC[C@]21C)[C@@H](O)CO	ZINC000015061222	574413742	/nfs/dbraw/zinc/41/37/42/574413742.db2.gz	SHHPWUDUFQJUTF-GCLMUHHRSA-N	-1	0	336.472	3.540	1	30	endogenous,in-man	EHEFRM
C=CCc1c([O-])c2cccnc2n(-c2cccc(C(F)(F)F)c2)c1=O	ZINC000100814820	219108176	/nfs/dbraw/zinc/10/81/76/219108176.db2.gz	OVJRLLJYQKQIBU-UHFFFAOYSA-N	-1	0	346.308	3.839	1	30		EHEFRM
CCn1c(=O)c(C(=O)/C=C/c2ccccc2C)c([O-])c2ccccc21	ZINC000103159697	219263765	/nfs/dbraw/zinc/26/37/65/219263765.db2.gz	QJVSITSJOSTZAN-OUKQBFOZSA-N	-1	0	333.387	3.932	1	30		EHEFRM
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H]1O[C@@H](O)C=C1C(=O)[O-]	ZINC000040424116	213302311	/nfs/dbraw/zinc/30/23/11/213302311.db2.gz	WMUHHECWRXDARQ-TWGXZMITSA-N	-1	0	334.456	3.904	1	30		EHEFRM
CC(C)Sc1sc(C(=O)[O-])c(-c2cc(O)cc(O)c2)c1C#N	ZINC000169329737	528335992	/nfs/dbraw/zinc/33/59/92/528335992.db2.gz	BVOHKPOJDKJGOQ-UHFFFAOYSA-N	-1	0	335.406	3.897	1	30		EHEFRM
Cc1cccc(N=NC(C=O)=C([O-])c2ccc(Br)cc2)c1	ZINC000100146639	219092246	/nfs/dbraw/zinc/09/22/46/219092246.db2.gz	AFWHSCXDFCWFOK-CYVLTUHYSA-N	-1	0	345.196	3.607	1	30		EHEFRM
COc1ccc(C=NNc2ccc(C(=O)[O-])cc2)cc1Br	ZINC000033377815	212932100	/nfs/dbraw/zinc/93/21/00/212932100.db2.gz	WMULWTVQNPWLPL-MFOYZWKCSA-N	-1	0	349.184	3.602	1	30		EHEFRM
O=c1[nH]c2ccc(Cl)cc2c([O-])c1N=Nc1ccccc1[N+](=O)[O-]	ZINC000072177524	216066603	/nfs/dbraw/zinc/06/66/03/216066603.db2.gz	LWOAATASONQWCH-UYRXBGFRSA-N	-1	0	344.714	3.501	1	30		EHEFRM
N#CN=C(Nc1ccccc1F)SCc1ccc(C(=O)[O-])cc1	ZINC000004652880	210238509	/nfs/dbraw/zinc/23/85/09/210238509.db2.gz	OQABHGKNPDJRBB-UHFFFAOYSA-N	-1	0	329.356	3.706	3	30		EHEFRM
O=C1Nc2c(cc(Cl)cc2Cl)/C1=C1/[N-]c2ccccc2C1=O	ZINC000102637570	219216497	/nfs/dbraw/zinc/21/64/97/219216497.db2.gz	TXVMWIRUWBGJEB-OWBHPGMISA-N	-1	0	331.158	3.965	1	30		EHEFRM
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H]1O[C@H](O)C=C1C(=O)[O-]	ZINC000040424118	213303166	/nfs/dbraw/zinc/30/31/66/213303166.db2.gz	WMUHHECWRXDARQ-DRCYAFTPSA-N	-1	0	334.456	3.904	1	30		EHEFRM
O=Cc1cc(O)c([O-])c(/C=N/n2c3ccccc3c3ccccc32)c1	ZINC000001661935	209776635	/nfs/dbraw/zinc/77/66/35/209776635.db2.gz	DQRJHMWQZDAXNI-SRZZPIQSSA-N	-1	0	330.343	3.900	1	30		EHEFRM
C=C1CC[C@@H]2[C@@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)[O-]	ZINC000238757128	563970957	/nfs/dbraw/zinc/97/09/57/563970957.db2.gz	TUWYNYPQCCGTMJ-PLGAWEPZSA-N	-1	0	336.472	3.540	1	30		EHEFRM
CC(C)c1ccc(N=C2C(=O)c3ccccc3C(=O)C2C(=O)[O-])cc1	ZINC000102987570	219245832	/nfs/dbraw/zinc/24/58/32/219245832.db2.gz	ORVUGCKPZMETNI-UHFFFAOYSA-N	-1	0	335.359	3.640	1	30		EHEFRM
O=C([O-])C(O)=CC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12	ZINC000101143381	219117809	/nfs/dbraw/zinc/11/78/09/219117809.db2.gz	KAAZDRRTROWGPM-NVMNQCDNSA-N	-1	0	339.322	3.538	1	30		EHEFRM
CC(C)=CCc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2O)c1[O-]	ZINC000095918996	290998933	/nfs/dbraw/zinc/99/89/33/290998933.db2.gz	NXBYIJSAISXPKJ-UITAMQMPSA-N	-1	0	340.375	3.914	1	30	biogenic,in-vitro	EHEFRM
CCOc1ccc(C=CC(=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000102290549	219193040	/nfs/dbraw/zinc/19/30/40/219193040.db2.gz	QDUXBHTWGPAQLI-FMIVXFBMSA-N	-1	0	336.343	3.793	1	30		EHEFRM
COc1ccc(C=CC(O)=CC(=O)c2ccccc2[O-])cc1OC	ZINC000103086234	219254030	/nfs/dbraw/zinc/25/40/30/219254030.db2.gz	MNGJUHWORXBOGF-YYKRUEADSA-N	-1	0	326.348	3.747	1	30		EHEFRM
Cc1cccc2c1N(CC(=O)[O-])C/C(=C\c1ccccc1Cl)C2=O	ZINC000103175986	219265844	/nfs/dbraw/zinc/26/58/44/219265844.db2.gz	HEJQXVGHRACSSY-NTEUORMPSA-N	-1	0	341.794	3.819	1	30		EHEFRM
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C(=O)[O-])[C@H]3CC[C@](C)(CC[C@H]12)O3	ZINC000015154509	290997771	/nfs/dbraw/zinc/99/77/71/290997771.db2.gz	AJNRNTOMAOOUFZ-QEKJNQBBSA-N	-1	0	346.423	3.553	1	30	biogenic,in-vitro	EHEFRM
C=C1CCC[C@H]2[C@@]1(C)[C@@H](O)C[C@@H](C)[C@]2(C)CC/C(=C\C(=O)[O-])CO	ZINC000049033405	213979522	/nfs/dbraw/zinc/97/95/22/213979522.db2.gz	CYWUNMLLQGEDBG-RULSARSZSA-N	-1	0	336.472	3.540	1	30		EHEFRM
CCCSCc1ccccc1C#CCCC1=C([O-])C(O)C(=O)O1	ZINC000101304819	219121789	/nfs/dbraw/zinc/12/17/89/219121789.db2.gz	FLXKQZOHFBSECE-HNNXBMFYSA-N	-1	0	332.421	3.715	1	30		EHEFRM
COC1=C(C)C(=O)C(=C([O-])C=Cc2ccc(F)cc2)C(=O)C1(C)C	ZINC000101083148	219116171	/nfs/dbraw/zinc/11/61/71/219116171.db2.gz	ORUMWSHGHYDVAH-YFLNMOBYSA-N	-1	0	330.355	3.749	1	30		EHEFRM
CCCCCCCCCCCCCC(=O)C[C@H](O)S(=O)(=O)[O-]	ZINC000103273913	219281194	/nfs/dbraw/zinc/28/11/94/219281194.db2.gz	MOSVEQVKHRMPTG-MRXNPFEDSA-N	-1	0	336.494	3.853	1	30		EHEFRM
CC1=C[C@@]2(CC#N)CC[C@@H]3[C@](C)(C(=O)[O-])CC[C@H](O)[C@@]3(C)[C@@H]2CC1	ZINC000072108001	216009802	/nfs/dbraw/zinc/00/98/02/216009802.db2.gz	VFQABUSQOGPZMT-PCMNTEJDSA-N	-1	0	331.456	3.905	1	30		EHEFRM
O=C([O-])[C@H]1C[C@H]1c1ccc(C#Cc2cc(Cl)nc(Cl)c2)cc1	ZINC000072117049	216012604	/nfs/dbraw/zinc/01/26/04/216012604.db2.gz	WFWPUSGERNZBOW-KBPBESRZSA-N	-1	0	332.186	3.976	1	30		EHEFRM
O=c1[nH]c2ccc(Cl)cc2c([O-])c1N=Nc1ccc(Cl)cc1	ZINC000072178109	216065919	/nfs/dbraw/zinc/06/59/19/216065919.db2.gz	YWONIAHOBRSOLY-MOSHPQCFSA-N	-1	0	334.162	3.596	1	30		EHEFRM
CC1=C(C)C(=O)C([C@@H](CCCCC(=O)[O-])c2cccnc2)=C(C)C1=O	ZINC000100033915	219089092	/nfs/dbraw/zinc/08/90/92/219089092.db2.gz	RGTJIZBZGKZANC-INIZCTEOSA-N	-1	0	341.407	3.615	1	30		EHEFRM
CCCC#CCOC[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2	ZINC000026393420	212517977	/nfs/dbraw/zinc/51/79/77/212517977.db2.gz	OFHYVBKUTSSRLZ-SWZPIXIJSA-N	-1	0	334.456	3.801	1	30		EHEFRM