smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCC(=O)C=C(O)C1=Cc2cc(OC)c(O)cc2[C@@H](c2ccc(N)nc2)CC1	ZINC000085596498	291274766	/nfs/dbraw/zinc/27/47/66/291274766.db2.gz	KXCHKDHRXXQUAO-HXUWFJFHSA-N	0	0	422.525	4.796	1	30	biogenic,in-vitro	HJEFRN
CCCCCCCCCCCCCC[C@H](O)C(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C	ZINC000085590037	571785756	/nfs/dbraw/zinc/78/57/56/571785756.db2.gz	ALAYOLIEZSXQPY-SFTDATJTSA-O	0	0	416.623	4.879	1	30	endogenous,in-man	HJEFRN
Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)OCC(=O)N2	ZINC000042878462	581098871	/nfs/dbraw/zinc/09/88/71/581098871.db2.gz	QVCTUHPLHIIYHT-UHFFFAOYSA-N	0	0	419.484	4.824	1	30		HJEFRN
N#Cc1cccc(NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)c1	ZINC000001489019	581101038	/nfs/dbraw/zinc/10/10/38/581101038.db2.gz	WGYQLHXWZFRDKB-UHFFFAOYSA-N	0	0	404.832	4.662	1	30		HJEFRN
C=C1[C@@H](OC(C)=O)CC[C@@]2(C)CC(=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H](C[C@H]12)C3(C)C	ZINC000015117362	291272158	/nfs/dbraw/zinc/27/21/58/291272158.db2.gz	GGJGMLIEAIZUTA-UZALFNJHSA-N	0	0	402.531	4.548	1	30	biogenic,in-vitro	HJEFRN
CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O	ZINC000085584205	291275080	/nfs/dbraw/zinc/27/50/80/291275080.db2.gz	ZKCYUNQFSFGHND-SMIHKQSGSA-N	0	0	424.578	4.811	1	30	biogenic,in-vitro	HJEFRN
COc1cc(CC/C=C/C(=O)C2(Cc3ccc(O)c(OC)c3)CCCC2)ccc1O	ZINC000085597133	291276654	/nfs/dbraw/zinc/27/66/54/291276654.db2.gz	BTMQECNGQWCDKI-XBXARRHUSA-N	0	0	410.510	4.976	1	30	biogenic,in-vitro	HJEFRN
C=C[C@@](C)(O)CC[C@]1(C)C2=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C)C(C)(C)CCC2	ZINC000035455407	519298788	/nfs/dbraw/zinc/29/87/88/519298788.db2.gz	JSGVRMXIAILPPO-LGHMVOHGSA-N	0	0	406.563	4.730	1	30		HJEFRN
C=C/C(C)=C/C[C@]1(C)[C@H]2CC(=O)C=C(COC(C)=O)[C@@]2(COC(C)=O)CC[C@@H]1C	ZINC000013484277	291272150	/nfs/dbraw/zinc/27/21/50/291272150.db2.gz	QHDZTMQWNIFZKY-IILVVSKTSA-N	0	0	402.531	4.573	1	30	biogenic,in-vitro	HJEFRN
CCC/C(=C/C(=O)CCc1cc(CCCOC)c(O)c(OC2CCCC2)c1)CO	ZINC000085625176	291274761	/nfs/dbraw/zinc/27/47/61/291274761.db2.gz	KFCGQHOZRSQLDG-CYVLTUHYSA-N	0	0	404.547	4.513	1	30	biogenic,in-vitro	HJEFRN
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]cnc2c1	ZINC000014957180	581092830	/nfs/dbraw/zinc/09/28/30/581092830.db2.gz	OCMPABRPNWBHCC-UHFFFAOYSA-N	0	0	420.394	4.937	1	30		HJEFRN
CCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])CCC[N+](C)(C)C	ZINC000042875497	717127822	/nfs/dbraw/zinc/12/78/22/717127822.db2.gz	WAUOXTQJPYBSCG-OAQYLSRUSA-O	0	0	424.583	4.583	1	30		HJEFRN
N#Cc1cc2c(nc1N1CCC(Cc3ccccc3)CC1)sc1c2nnnc1Cl	ZINC000027524504	132491185	/nfs/dbraw/zinc/49/11/85/132491185.db2.gz	WUWDGZRZSSOZPH-UHFFFAOYSA-N	0	0	420.929	4.619	1	30		HJEFRN
COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#CC(C)(C)O)cc1	ZINC000036388697	536550514	/nfs/dbraw/zinc/55/05/14/536550514.db2.gz	FRATWCAITIPTJT-UHFFFAOYSA-N	0	0	407.535	4.536	3	30		HJEFRN
COC(=O)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1	ZINC000045349716	581099604	/nfs/dbraw/zinc/09/96/04/581099604.db2.gz	NVOCQOGZMRFZMI-KRWDZBQOSA-N	0	0	404.297	4.712	1	30		HJEFRN
C=C(C)[C@H](O)Cc1c(O)c(C(=O)[C@@H](C)CC)c(O)c2c(-c3ccccc3)cc(=O)oc12	ZINC000014585958	291271917	/nfs/dbraw/zinc/27/19/17/291271917.db2.gz	ZJEGMYRKQKKGKH-KBXCAEBGSA-N	0	0	422.477	4.580	1	30	biogenic,in-vitro	HJEFRN
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@H]12	ZINC000003978197	560192186	/nfs/dbraw/zinc/19/21/86/560192186.db2.gz	SRWHWJLUDSYHLO-DHQATEERSA-N	0	0	422.521	4.987	3	30	in-vitro	HJEFRN
Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C#CC(C)(C)C)c1ccc(C#N)cc1	ZINC000013554070	581099874	/nfs/dbraw/zinc/09/98/74/581099874.db2.gz	XXNOXIHVPUERGU-VWLOTQADSA-N	0	0	408.505	4.867	1	30		HJEFRN
C/C=C(\C)C(=O)C1=C2C3=COC(/C=C/[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O	ZINC000072109302	560076273	/nfs/dbraw/zinc/07/62/73/560076273.db2.gz	XEBNYZYYHZZSJR-IIWQDEIUSA-N	0	0	414.885	4.610	1	30	biogenic,in-vitro	HJEFRN
C=CC/C=C/C/C=C/CCCCCCC[C@H](C(=O)OC)C(=O)C(=CC(=O)OC)OC	ZINC000100776035	571821289	/nfs/dbraw/zinc/82/12/89/571821289.db2.gz	DSALQCDYXNDYHC-ASWSEPGMSA-N	0	0	420.546	4.857	1	30	endogenous,in-man	HJEFRN
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@@]4(C)[C@H]3CC[C@]21C	ZINC000253989116	581095990	/nfs/dbraw/zinc/09/59/90/581095990.db2.gz	UWFYSQMTEOIJJG-MBGHAOMCSA-N	0	0	416.945	4.608	1	30		HJEFRN
CC1=C2CCc3cc(C(=O)Oc4cccc(C(F)(F)F)c4)ccc3N2CCC1=O	ZINC000028353682	132492802	/nfs/dbraw/zinc/49/28/02/132492802.db2.gz	GKHYOAYNVHBUAN-UHFFFAOYSA-N	0	0	401.384	4.924	1	30		HJEFRN
N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)Nc3nc4ccccc4s3)cc12	ZINC000072322783	526772704	/nfs/dbraw/zinc/77/27/04/526772704.db2.gz	HGMYVYOGBABYCK-UHFFFAOYSA-N	0	0	409.474	4.818	2	30		HJEFRN
C=CC(C)(C)c1c2c(c(O)c3c1oc1c(OC)c(O)cc(O)c1c3=O)C=CC(C)(C)O2	ZINC000014584519	291272489	/nfs/dbraw/zinc/27/24/89/291272489.db2.gz	VLWLCJQBHWLTST-UHFFFAOYSA-N	0	0	424.449	4.719	1	30	biogenic,in-vitro	HJEFRN
CC(C)=CCC[C@@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@H]1/C=C\OC(=O)C=C(C)C	ZINC000095099570	291272564	/nfs/dbraw/zinc/27/25/64/291272564.db2.gz	FUJYXGPHSQJMJL-AWJLUJOMSA-N	0	0	416.558	4.865	1	30	biogenic,in-vitro	HJEFRN
C=C[C@@](C)(O)CC[C@]1(C)C2=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2	ZINC000035455401	519297752	/nfs/dbraw/zinc/29/77/52/519297752.db2.gz	JSGVRMXIAILPPO-JMFILQQVSA-N	0	0	406.563	4.730	1	30		HJEFRN
C=CCOc1c(OC)cc([C@H](C)Cc2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000013374381	560215434	/nfs/dbraw/zinc/21/54/34/560215434.db2.gz	NYBBAADJGSCXPS-OAHLLOKOSA-N	0	0	402.487	4.641	1	30	biogenic,in-vitro	HJEFRN
CC[C@]1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCNC1=O	ZINC000013523444	581094502	/nfs/dbraw/zinc/09/45/02/581094502.db2.gz	YIHOJJQZGPJKGV-RUZDIDTESA-N	0	0	414.509	4.543	1	30		HJEFRN
CCCCCCC[C@H](CCCC/C(=C/C(=O)[O-])CNC(N)=[NH2+])Cc1ccc(O)cc1	ZINC000085510439	291275086	/nfs/dbraw/zinc/27/50/86/291275086.db2.gz	KHRYCRXTCGVBOO-JUJXNAJKSA-N	0	0	417.594	4.756	1	30	biogenic,in-vitro	HJEFRN
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1[C@H]1[C@@H](O2)[C@](C)(O)CC[C@@H]1C(C)C	ZINC000003935485	291276655	/nfs/dbraw/zinc/27/66/55/291276655.db2.gz	QNFHIVKGSJTPDD-XUUFYWMYSA-N	0	0	422.521	4.959	1	30	biogenic,in-vitro	HJEFRN
N#CCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c1ncnc2N	ZINC000014974505	581098510	/nfs/dbraw/zinc/09/85/10/581098510.db2.gz	VDMMKENUYLBUEL-UHFFFAOYSA-N	0	0	415.935	4.517	1	30		HJEFRN
N#Cc1cc(F)cc(-c2ccc3c(c2)C(c2ccco2)(c2ccco2)OCC(=O)N3)c1	ZINC000045497559	581100470	/nfs/dbraw/zinc/10/04/70/581100470.db2.gz	NDHCTRIUTPITKL-UHFFFAOYSA-N	0	0	414.392	4.811	1	30		HJEFRN
C=C1[C@@H]2[C@@H](OC)[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)(C[C@@H]2CO)C1(C)C	ZINC000085546366	291272485	/nfs/dbraw/zinc/27/24/85/291272485.db2.gz	HEOOTQQPFCAXLM-XFHZLPGWSA-N	0	0	420.549	4.787	1	30	biogenic,in-vitro	HJEFRN
CCCCCCCCCCCCCC[C@@H](O)C(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C	ZINC000085590040	571785745	/nfs/dbraw/zinc/78/57/45/571785745.db2.gz	ALAYOLIEZSXQPY-RTWAWAEBSA-O	0	0	416.623	4.879	1	30	endogenous,in-man	HJEFRN
CNC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C	ZINC000028569477	581097411	/nfs/dbraw/zinc/09/74/11/581097411.db2.gz	GQRKNYDIIXFMNK-UHFFFAOYSA-N	0	0	412.453	4.802	1	30		HJEFRN
CCCCCCCCCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000036338603	717125275	/nfs/dbraw/zinc/12/52/75/717125275.db2.gz	BMZYTDRMCBZVNH-FQEVSTJZSA-O	0	0	400.628	4.536	1	30		HJEFRN
CNc1nc(N=NCc2ccccc2Cl)nc(Nc2cccc(C(F)(F)F)c2)n1	ZINC000033909133	522685544	/nfs/dbraw/zinc/68/55/44/522685544.db2.gz	HUBCUUCNDUZBBJ-VROXFSQNSA-N	0	0	421.814	4.775	1	30		HJEFRN
C=C[C@](C)(O)CCC1=C(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C	ZINC000038797590	291272521	/nfs/dbraw/zinc/27/25/21/291272521.db2.gz	JVKGUKYXQMTNOK-DXSQJRSRSA-N	0	0	406.563	4.730	1	30	biogenic,in-vitro	HJEFRN
CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@@H]1OC(C)=O	ZINC000095910475	291275130	/nfs/dbraw/zinc/27/51/30/291275130.db2.gz	ZKCYUNQFSFGHND-SGNDLWITSA-N	0	0	424.578	4.811	1	30	biogenic,in-vitro	HJEFRN
C=C[C@@](C)(O)CC[C@]1(C)C2=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2	ZINC000035455394	519298686	/nfs/dbraw/zinc/29/86/86/519298686.db2.gz	JSGVRMXIAILPPO-ONMAAGLUSA-N	0	0	406.563	4.730	1	30		HJEFRN
C=C(C)[C@@H](O)Cc1cc(C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2)c(O)cc1O	ZINC000014780728	291271920	/nfs/dbraw/zinc/27/19/20/291271920.db2.gz	HJJNGNVCQLTMCE-KXOMFBTKSA-N	0	0	408.494	4.688	1	30	biogenic,in-vitro	HJEFRN
C=C1[C@H]2CC[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)(C1(C)C)[C@]2(O)OC	ZINC000085546390	291272483	/nfs/dbraw/zinc/27/24/83/291272483.db2.gz	YWMYPZNUENVTCK-DNRSQYFGSA-N	0	0	406.522	4.888	1	30	biogenic,in-vitro	HJEFRN
CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@@]1(C)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@H]12	ZINC000003978198	560192168	/nfs/dbraw/zinc/19/21/68/560192168.db2.gz	SRWHWJLUDSYHLO-DVDRYZQKSA-N	0	0	422.521	4.987	3	30	in-vitro	HJEFRN
CCCCCC/C=C\CCCCC[C@@H](O)CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C	ZINC000085590015	571785781	/nfs/dbraw/zinc/78/57/81/571785781.db2.gz	WAGYLURELCUJPG-KGQOZSFESA-O	0	0	414.607	4.655	1	30	endogenous,in-man	HJEFRN
CC[C@@]1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCNC1=O	ZINC000013523438	581094708	/nfs/dbraw/zinc/09/47/08/581094708.db2.gz	YIHOJJQZGPJKGV-VWLOTQADSA-N	0	0	414.509	4.543	1	30		HJEFRN
C=C[C@](C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2	ZINC000031169277	291272537	/nfs/dbraw/zinc/27/25/37/291272537.db2.gz	JSGVRMXIAILPPO-LEUNEKCPSA-N	0	0	406.563	4.730	1	30	biogenic,in-vitro	HJEFRN
CC[C@H](/C=C/C(=O)CCc1cc(CCCOC)c(O)c(OC2CCCC2)c1)CCO	ZINC000085625179	291275584	/nfs/dbraw/zinc/27/55/84/291275584.db2.gz	QUNWGHNYFLHDHO-FMAYLGMYSA-N	0	0	418.574	4.759	1	30	biogenic,in-vitro	HJEFRN
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12	ZINC000003978195	560192210	/nfs/dbraw/zinc/19/22/10/560192210.db2.gz	SRWHWJLUDSYHLO-NUYDGZDASA-N	0	0	422.521	4.987	3	30	in-vitro	HJEFRN
CCCCCCCCCCCCOC[C@H](O)CO[P@@](=O)([O-])CCC[N+](C)(C)C	ZINC000044404782	717129253	/nfs/dbraw/zinc/12/92/53/717129253.db2.gz	WAUOXTQJPYBSCG-NRFANRHFSA-O	0	0	424.583	4.583	1	30		HJEFRN
Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#CC(C)(C)C)c1ccc(C#N)cc1	ZINC000013554071	581100017	/nfs/dbraw/zinc/10/00/17/581100017.db2.gz	XXNOXIHVPUERGU-RUZDIDTESA-N	0	0	408.505	4.867	1	30		HJEFRN
CCCCCCCCCCCCCC(=O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000220358215	717161296	/nfs/dbraw/zinc/16/12/96/717161296.db2.gz	OQAKPOJJHLCBPJ-OAQYLSRUSA-O	0	0	414.607	4.739	1	30	in-vitro	HJEFRN
CCCCCCC[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)OC(C)=O	ZINC000070450854	291275118	/nfs/dbraw/zinc/27/51/18/291275118.db2.gz	BUACOWOGXVQEBF-RTWAWAEBSA-N	0	0	408.535	4.947	1	30	biogenic,in-vitro	HJEFRN
[NH3+]CCC1=C[C@@H]([C@@H](C=O)CCCCCCC/C=C/C[C@@H](CCCO)C(=O)[O-])CC1	ZINC000085489213	291280201	/nfs/dbraw/zinc/28/02/01/291280201.db2.gz	KDYZCXJAKKEXLH-MHDTXXPFSA-N	0	0	407.595	4.637	1	30	biogenic,in-vitro	HJEFRN
C/C(=N/OCc1nc2c3c4c(sc3ncn2n1)CCCCC4)c1ccc(C)cc1	ZINC000004477108	557557642	/nfs/dbraw/zinc/55/76/42/557557642.db2.gz	MJEFPZQWPLRGQY-YSMPRRRNSA-N	0	0	405.527	4.857	2	30		HJEFRN
CCn1c2ccccc2c2cc(/C=N\OCCO/N=C/c3ccc(O)c(O)c3)ccc21	ZINC000027102872	581098266	/nfs/dbraw/zinc/09/82/66/581098266.db2.gz	OOOXOSSUALIGRD-WFOJNGAISA-N	0	0	417.465	4.627	1	30		HJEFRN
CCCCCCCCCCCCCCC(=O)C1(O)[C@H](OC(C)=O)C=C[C@H]1OC(C)=O	ZINC000085584237	291274774	/nfs/dbraw/zinc/27/47/74/291274774.db2.gz	GBSJJHOHZCOVQW-DHIUTWEWSA-N	0	0	424.578	4.811	1	30	biogenic,in-vitro	HJEFRN
CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C	ZINC000085590032	571785551	/nfs/dbraw/zinc/78/55/51/571785551.db2.gz	MHJOYNGEDDXLLU-RTWAWAEBSA-O	0	0	416.623	4.879	1	30	endogenous,in-man	HJEFRN
C=CC/C=C/C/C=C/CCCCCCC[C@@H](C(=O)OC)C(=O)C(=CC(=O)OC)OC	ZINC000100776032	571821266	/nfs/dbraw/zinc/82/12/66/571821266.db2.gz	DSALQCDYXNDYHC-LMJCUTHHSA-N	0	0	420.546	4.857	1	30	endogenous,in-man	HJEFRN
CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]3(C)C(=O)C[C@H]12	ZINC000003978196	560192178	/nfs/dbraw/zinc/19/21/78/560192178.db2.gz	SRWHWJLUDSYHLO-AKJJIPJRSA-N	0	0	422.521	4.987	3	30	in-vitro	HJEFRN
CC(C)=CCC[C@@]1(C)CC=C(CO)C(=O)[C@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C	ZINC000014828797	291272544	/nfs/dbraw/zinc/27/25/44/291272544.db2.gz	FUJYXGPHSQJMJL-HJYVJTDLSA-N	0	0	416.558	4.865	1	30	biogenic,in-vitro	HJEFRN
CCCCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1ccc(N)nc1	ZINC000085630742	291274764	/nfs/dbraw/zinc/27/47/64/291274764.db2.gz	IBPGIKGOOIFQCI-ZHACJKMWSA-N	0	0	424.541	4.871	1	30	biogenic,in-vitro	HJEFRN
CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@H](CC[C@H]4Cc5c6ccccc6[nH]c5[C@@]43C)C2=CC1=O	ZINC000100782102	574418915	/nfs/dbraw/zinc/41/89/15/574418915.db2.gz	GYSZYWSJZCKCBD-SBJMHLCHSA-N	0	0	419.565	4.842	1	30	endogenous,in-man	HJEFRN
C=CCSc1nc2ccc(N(CC=C)CC=C)cc2c(=O)n1Cc1ccccc1	ZINC000049072129	581095256	/nfs/dbraw/zinc/09/52/56/581095256.db2.gz	RYURKAVMEWUSDI-UHFFFAOYSA-N	0	0	403.551	4.901	1	30		HJEFRN
C=C(C)[C@H](C=C(C)C)Cc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2O)c1O	ZINC000059586054	291271928	/nfs/dbraw/zinc/27/19/28/291271928.db2.gz	JATDBUOCFBCNHR-IQIBNGDESA-N	0	0	410.466	4.812	1	30	biogenic,in-vitro	HJEFRN
C[NH2+]C[C@H](/C=C/C(=O)[O-])CCC[C@H](CCCCC[C@@H](C)C=O)Cc1ccc(O)cc1	ZINC000085510510	291275801	/nfs/dbraw/zinc/27/58/01/291275801.db2.gz	VGRLFKWYENOWKK-CJGLERBCSA-N	0	0	417.590	4.983	1	30	biogenic,in-vitro	HJEFRN
C=C[C@@](C)(O)CC[C@]1(C)C2=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C)C(C)(C)CCC2	ZINC000035455398	519298266	/nfs/dbraw/zinc/29/82/66/519298266.db2.gz	JSGVRMXIAILPPO-AYNHSHLUSA-N	0	0	406.563	4.730	1	30		HJEFRN
CCCCCCCCCCCCC[C@H](O)CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C	ZINC000085590029	571785787	/nfs/dbraw/zinc/78/57/87/571785787.db2.gz	MHJOYNGEDDXLLU-SFTDATJTSA-O	0	0	416.623	4.879	1	30	endogenous,in-man	HJEFRN
CCCCCCCCCOC(=O)CCCCCO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000043562113	717128831	/nfs/dbraw/zinc/12/88/31/717128831.db2.gz	SDVWMGNKNIAWCB-UHFFFAOYSA-O	0	0	424.539	4.680	1	30		HJEFRN
CCCCCC/C=C\CCCCC[C@H](O)CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C	ZINC000085590011	571785570	/nfs/dbraw/zinc/78/55/70/571785570.db2.gz	WAGYLURELCUJPG-LDFOOHBJSA-O	0	0	414.607	4.655	1	30	endogenous,in-man	HJEFRN