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/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)[O-]	ZINC000040584549	290664295	/nfs/dbraw/zinc/66/42/95/290664295.db2.gz	UILQHUKSFUOOLH-MCGHDPRASA-N	-1	0	456.711	7.400	10	0	biogenic	JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@@H](O)C4(C)C)C(=O)[O-]	ZINC000072938014	290665272	/nfs/dbraw/zinc/66/52/72/290665272.db2.gz	CYHOTEDWAOHQLA-AKGXXHIGSA-N	-1	0	456.711	7.234	10	0	biogenic	JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000087493037	290665278	/nfs/dbraw/zinc/66/52/78/290665278.db2.gz	UIRXJKGUEOMVRD-LAAGSNTKSA-N	-1	0	456.711	7.400	10	0	biogenic	JKAERM
CC1(C)C[C@H]2C3=C[C@@H](O)[C@H]4[C@@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@@]54C)[C@]3(C)CC[C@@]2(C(=O)[O-])CC1=O	ZINC000004097833	291569879	/nfs/dbraw/zinc/56/98/79/291569879.db2.gz	LJMPUEBWSQXCRU-LJHQDYJOSA-N	-1	0	484.677	5.592	10	0	biogenic,in-vitro	JKAERM
C[C@H]1[C@H](C(=O)[O-])C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	ZINC000087493096	525098567	/nfs/dbraw/zinc/09/85/67/525098567.db2.gz	QGMNTKNSMLYTKS-SQVZXXDHSA-N	-1	0	470.694	6.269	10	0		JKAERM
COc1cccc([C@H]2O[C@H](CC(=O)[O-])c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1Cl	ZINC000096285780	536912809	/nfs/dbraw/zinc/91/28/09/536912809.db2.gz	QHQPTCVXOHKDJV-RHSMWYFYSA-N	-1	0	488.249	5.237	10	0		JKAERM
O=C([O-])C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Cl)cc(Cl)c1	ZINC000002505584	554230336	/nfs/dbraw/zinc/23/03/36/554230336.db2.gz	BEKZHTVXEZMGPB-JOCHJYFZSA-N	-1	0	456.325	6.048	10	0		JKAERM
CCCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(CCCCC)c(C(=O)[O-])c(OC)c1	ZINC000013370395	555391643	/nfs/dbraw/zinc/39/16/43/555391643.db2.gz	BSTCIRYEMDTNQT-UHFFFAOYSA-N	-1	0	458.551	5.792	10	0	biogenic	JKAERM
COc1ccc(CCn2c(=O)c3ccccc3c(-c3ccc(C)c(C)c3)c2C(=O)[O-])cc1OC	ZINC000009683312	555411353	/nfs/dbraw/zinc/41/13/53/555411353.db2.gz	AVZPYUPWKRDXNE-UHFFFAOYSA-N	-1	0	457.526	5.243	10	0		JKAERM
Cc1oc(-c2ccccc2[N-]S(=O)(=O)c2cccc(F)c2)nc1CNC(=O)c1cccc(C)c1C	ZINC000011790104	555825562	/nfs/dbraw/zinc/82/55/62/555825562.db2.gz	FPIVFDXYAUJDQL-UHFFFAOYSA-N	-1	0	493.560	5.137	10	0		JKAERM
CC1(C)CC[C@@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000017021279	556204713	/nfs/dbraw/zinc/20/47/13/556204713.db2.gz	MIJYXULNPSFWEK-ZZAAMMQTSA-N	-1	0	456.711	7.234	10	0	in-vitro	JKAERM
CCOc1cc(/C=C2/SC(=S)N([C@H](CC)C(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1	ZINC000026771477	556261209	/nfs/dbraw/zinc/26/12/09/556261209.db2.gz	UYRKJHBGJXLWOM-XNHPLOEXSA-N	-1	0	492.018	5.382	10	0		JKAERM
CC1(C)CC[C@@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000029553562	556353330	/nfs/dbraw/zinc/35/33/30/556353330.db2.gz	MIJYXULNPSFWEK-YVQOVQFUSA-N	-1	0	456.711	7.234	10	0		JKAERM
CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)[O-])C[C@H](O)[C@]3(C)CC[C@]21C	ZINC000031538136	556398932	/nfs/dbraw/zinc/39/89/32/556398932.db2.gz	RUJQEBHXYLCSKV-ARWMTBEKSA-N	-1	0	470.694	6.413	10	0	in-vitro	JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000072170975	560078221	/nfs/dbraw/zinc/07/82/21/560078221.db2.gz	WCXZTKJFWJFMJG-AOIBKUJJSA-N	-1	0	470.694	6.414	10	0	biogenic,in-vitro	JKAERM
Cc1nc(-c2ccc(C(F)(F)F)cc2F)sc1CSc1ccc(OC(C)(C)C(=O)[O-])c(C)c1	ZINC000001553281	562921345	/nfs/dbraw/zinc/92/13/45/562921345.db2.gz	ZUGQWAYOWCBWGM-UHFFFAOYSA-N	-1	0	499.551	7.119	10	0	in-man	JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nonc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000035570611	563120170	/nfs/dbraw/zinc/12/01/70/563120170.db2.gz	PVMMAUQTRBJOMP-QRARIYCASA-N	-1	0	480.693	6.970	10	0		JKAERM
CC(C)=CCC[C@H](C(=O)[O-])[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3	ZINC000036479659	563130535	/nfs/dbraw/zinc/13/05/35/563130535.db2.gz	XLPAINGDLCDYQV-SDTWUMECSA-N	-1	0	454.695	7.752	10	0		JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000049708319	563203211	/nfs/dbraw/zinc/20/32/11/563203211.db2.gz	HFGSQOYIOKBQOW-FEZPFBHMSA-N	-1	0	472.710	6.060	10	0	in-vivo	JKAERM
C[C@H]1[C@H](C(=O)[O-])CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	ZINC000034208814	569639861	/nfs/dbraw/zinc/63/98/61/569639861.db2.gz	PSVZSZBQAZPKNI-IEGIENCHSA-N	-1	0	456.711	7.090	10	0	biogenic	JKAERM
C/C(=C\[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C)C(=O)[O-]	ZINC000073407474	569704495	/nfs/dbraw/zinc/70/44/95/569704495.db2.gz	WQMAGDSBYCIARL-APXYLACWSA-N	-1	0	470.694	6.413	10	0	biogenic	JKAERM
C/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C)C(=O)[O-]	ZINC000073407472	569704568	/nfs/dbraw/zinc/70/45/68/569704568.db2.gz	WQMAGDSBYCIARL-YKRBGZBOSA-N	-1	0	470.694	6.413	10	0	biogenic	JKAERM
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OCC)n1Cc1ccc(C(=O)[O-])cc1	ZINC000087492874	569717809	/nfs/dbraw/zinc/71/78/09/569717809.db2.gz	ZEHWMEOIILLKJJ-XSFVSMFZSA-N	-1	0	452.576	5.223	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000087493040	569717904	/nfs/dbraw/zinc/71/79/04/569717904.db2.gz	UIRXJKGUEOMVRD-YGJWXCRGSA-N	-1	0	456.711	7.400	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000087493039	569717906	/nfs/dbraw/zinc/71/79/06/569717906.db2.gz	UIRXJKGUEOMVRD-ROFMWIDOSA-N	-1	0	456.711	7.400	10	0		JKAERM
COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)[N-]C(=O)C(F)(F)F)c1	ZINC000095616569	569728243	/nfs/dbraw/zinc/72/82/43/569728243.db2.gz	FCNQMDSJHADDFT-WNSKOXEYSA-N	-1	0	487.453	5.360	10	0	investigational	JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000096023771	569731945	/nfs/dbraw/zinc/73/19/45/569731945.db2.gz	PGOYMURMZNDHNS-ZBXZNUPFSA-N	-1	0	472.710	6.206	10	0	biogenic	JKAERM
O=C([O-])[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@H](Oc2cccc(Cl)c2F)CC1	ZINC000100015580	569751405	/nfs/dbraw/zinc/75/14/05/569751405.db2.gz	LCVIRAZGMYMNNT-FVUUGDKNSA-N	-1	0	461.946	5.709	10	0		JKAERM
CC(C)C[C@]1(C(=O)OC(C)(C)C)C[C@@H](C(=O)[O-])[C@@H](c2cccs2)N1C(=O)OCc1ccccc1	ZINC000101746468	569803709	/nfs/dbraw/zinc/80/37/09/569803709.db2.gz	QRIIXUGYDMKDTN-BNIKKZEQSA-N	-1	0	487.618	5.659	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1	ZINC000039795868	569811998	/nfs/dbraw/zinc/81/19/98/569811998.db2.gz	YZEMVMPFMBPCHY-NRFANRHFSA-N	-1	0	452.304	5.114	10	0		JKAERM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)[O-])C2=O)cc1OC	ZINC000109569320	569860609	/nfs/dbraw/zinc/86/06/09/569860609.db2.gz	JFKQCXPDIBBVOE-AWZALFRUSA-N	-1	0	465.637	5.499	10	0		JKAERM
Cc1oc2ccccc2c1Cc1cc(I)c([O-])c(I)c1	ZINC000141431709	569867462	/nfs/dbraw/zinc/86/74/62/569867462.db2.gz	ZHAMIXFCKGNYMT-UHFFFAOYSA-N	-1	0	490.078	5.247	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)cs1	ZINC000226773595	570038434	/nfs/dbraw/zinc/03/84/34/570038434.db2.gz	RRCXILUAVHPJGR-LJQANCHMSA-N	-1	0	458.333	5.175	10	0		JKAERM
C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccc(Cl)c(Cl)c1	ZINC000226772239	570038468	/nfs/dbraw/zinc/03/84/68/570038468.db2.gz	STXMUPKHAVALPG-XMMPIXPASA-N	-1	0	456.325	5.832	10	0		JKAERM
C[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1cccc(Br)c1	ZINC000226772186	570038495	/nfs/dbraw/zinc/03/84/95/570038495.db2.gz	XUBPEJAVTXHPBO-DEOSSOPVSA-N	-1	0	466.331	5.288	10	0		JKAERM
CC(C)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1ccc(Br)cc1	ZINC000226808038	570038538	/nfs/dbraw/zinc/03/85/38/570038538.db2.gz	YTRVIKGALURUIW-XMMPIXPASA-N	-1	0	494.385	6.234	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1cccc(Br)c1	ZINC000226780693	570038642	/nfs/dbraw/zinc/03/86/42/570038642.db2.gz	XKQLYTGWNRMQOM-JOCHJYFZSA-N	-1	0	466.331	5.456	10	0		JKAERM
Cc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c(Br)c1	ZINC000229517182	570040604	/nfs/dbraw/zinc/04/06/04/570040604.db2.gz	DRWFZNKVUPWPOK-JOCHJYFZSA-N	-1	0	466.331	5.422	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)[C@@H](O)C[C@]34C)[C@H]2C1	ZINC000248334876	570077944	/nfs/dbraw/zinc/07/79/44/570077944.db2.gz	MDZKJHQSJHYOHJ-YQUOWJQLSA-N	-1	0	472.710	6.204	10	0		JKAERM
O=C([O-])CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1	ZINC000253179014	570095116	/nfs/dbraw/zinc/09/51/16/570095116.db2.gz	AMUPTKBJNJQQCF-QHCPKHFHSA-N	-1	0	470.352	6.438	10	0		JKAERM
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C	ZINC000257511792	570153936	/nfs/dbraw/zinc/15/39/36/570153936.db2.gz	PHFUCJXOLZAQNH-NOQAWZJYSA-N	-1	0	498.748	7.660	10	0	endogenous,in-man	JKAERM
C/C(=C\CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)[O-]	ZINC000257410706	570154012	/nfs/dbraw/zinc/15/40/12/570154012.db2.gz	DWCFHOUXQVUBOS-BIXMUUHCSA-N	-1	0	458.727	7.480	10	0	endogenous,in-man	JKAERM
C[C@@H](CC/C=C(\CO)C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000263615418	570172786	/nfs/dbraw/zinc/17/27/86/570172786.db2.gz	CGZHRZISOPUXOT-JTIBSEJTSA-N	-1	0	472.710	6.660	10	0		JKAERM
C[C@H](CC/C=C(\CO)C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	ZINC000263617446	570173281	/nfs/dbraw/zinc/17/32/81/570173281.db2.gz	NVFGZORIQJONJS-RQZOYKSFSA-N	-1	0	474.726	6.452	10	0		JKAERM
O=C([O-])c1cc(I)cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1	ZINC000307737120	570178854	/nfs/dbraw/zinc/17/88/54/570178854.db2.gz	DIVUFXUPRMYNEX-UHFFFAOYSA-N	-1	0	485.277	5.350	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(F)cc(Br)c1	ZINC000312417508	570178873	/nfs/dbraw/zinc/17/88/73/570178873.db2.gz	NVCTYUZRKYUHQU-NRFANRHFSA-N	-1	0	470.294	5.253	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1c(F)cccc1Br	ZINC000395215303	570185660	/nfs/dbraw/zinc/18/56/60/570185660.db2.gz	KIWNBCCQPDEJRG-OAQYLSRUSA-N	-1	0	470.294	5.253	10	0		JKAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@H](C(C)(C)O)CC[C@]21C	ZINC000107428507	571843711	/nfs/dbraw/zinc/84/37/11/571843711.db2.gz	XJNGQIYBMXBCRU-AWQBVQEQSA-N	-1	0	472.622	5.718	10	0	endogenous,in-man	JKAERM
CC(C)=CCC[C@H](C(=O)[O-])[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000031458984	290691747	/nfs/dbraw/zinc/69/17/47/290691747.db2.gz	PYHNHGARAGBCRY-ZYHXIRFQSA-N	-1	0	454.695	7.608	10	0	biogenic	JKAERM
CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c([O-])c(CC=C(C)C)c(O)c3c2=O)ccc1O	ZINC000014821561	291563730	/nfs/dbraw/zinc/56/37/30/291563730.db2.gz	GBANFZMBHZDAOG-UHFFFAOYSA-N	-1	0	474.597	7.103	10	0	biogenic	JKAERM
O=C([O-])[C@H](CCc1ccccc1Br)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000095749105	129921042	/nfs/dbraw/zinc/92/10/42/129921042.db2.gz	IWBVHKIGBFMEIH-QHCPKHFHSA-N	-1	0	480.358	5.374	10	0		JKAERM
O=C([O-])[C@H](CCc1cccc(Br)c1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000095749109	129921074	/nfs/dbraw/zinc/92/10/74/129921074.db2.gz	MTAPSYJBXWXRTR-QHCPKHFHSA-N	-1	0	480.358	5.374	10	0		JKAERM
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@H]2C1	ZINC000096032064	129954370	/nfs/dbraw/zinc/95/43/70/129954370.db2.gz	BZXULBWGROURAF-ZBNJBJAQSA-N	-1	0	456.711	7.234	10	0		JKAERM
CC(C)(C)c1ccc([C@@H](Oc2ccc(Cl)cc2Br)C(=O)[O-])c(C(C)(C)C)c1	ZINC000095081034	519047420	/nfs/dbraw/zinc/04/74/20/519047420.db2.gz	QZXOFLFBHQVBBR-LJQANCHMSA-N	-1	0	453.804	6.902	10	0		JKAERM
CCCCN(CC(=O)C(C)(C)C)c1ncc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-]	ZINC000064978787	520440347	/nfs/dbraw/zinc/44/03/47/520440347.db2.gz	LSBPACWUKCGZNQ-UHFFFAOYSA-N	-1	0	490.398	5.016	10	0		JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	ZINC000044459649	524714929	/nfs/dbraw/zinc/71/49/29/524714929.db2.gz	JXSVIVRDWWRQRT-YWXNTBJWSA-N	-1	0	488.709	5.033	10	0	in-man	JKAERM
C[C@@H]1[C@@H](C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]12	ZINC000044459650	525651083	/nfs/dbraw/zinc/65/10/83/525651083.db2.gz	JXSVIVRDWWRQRT-AOJFDFNESA-N	-1	0	488.709	5.033	10	0	in-man	JKAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@]2(C)O)C1(C)C	ZINC000253390105	574421226	/nfs/dbraw/zinc/42/12/26/574421226.db2.gz	IBLPTYJTKWQCDX-PTTSMENVSA-N	-1	0	472.622	5.408	10	0	endogenous,in-man	JKAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2C1=C[C@H](C(C)(C)O)CC[C@H]2C	ZINC000256233361	574422222	/nfs/dbraw/zinc/42/22/22/574422222.db2.gz	VUKIJLQDSQXHDI-JXPVQYCJSA-N	-1	0	472.622	5.718	10	0	endogenous,in-man	JKAERM
COc1ccc([C@@H](NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)[O-])c2ccccc2)cc1	ZINC000020248167	555742811	/nfs/dbraw/zinc/74/28/11/555742811.db2.gz	LMENWWDCUHNVPE-FQEVSTJZSA-N	-1	0	499.177	6.526	10	0		JKAERM
Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)c1	ZINC000020408229	555787792	/nfs/dbraw/zinc/78/77/92/555787792.db2.gz	YQCXKOJFCADAAW-RGVLZGJSSA-N	-1	0	496.928	5.282	10	0		JKAERM
CCOc1cc(/C=C2/SC(=S)N([C@@H](CC)C(=O)[O-])C2=O)ccc1OCc1ccccc1Cl	ZINC000026771474	556261226	/nfs/dbraw/zinc/26/12/26/556261226.db2.gz	VWLYNOSOZYYQTM-RONKMWSCSA-N	-1	0	492.018	5.382	10	0		JKAERM
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000026892605	556265469	/nfs/dbraw/zinc/26/54/69/556265469.db2.gz	BHYOQNUELFTYRT-BKFDKJCYSA-N	-1	0	466.728	7.216	10	0		JKAERM
CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C	ZINC000028882413	556343218	/nfs/dbraw/zinc/34/32/18/556343218.db2.gz	IBLPTYJTKWQCDX-MOTAWSDJSA-N	-1	0	472.622	5.408	10	0	biogenic	JKAERM
CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(C(=O)[O-])C[C@H](O)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	ZINC000031415489	556396774	/nfs/dbraw/zinc/39/67/74/556396774.db2.gz	JTBGJQZJEYVBJZ-YLXTXNMFSA-N	-1	0	472.710	6.204	10	0	biogenic,in-vitro	JKAERM
C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2cc([O-])cc(OC)c2c(=O)c1C	ZINC000001532466	560181821	/nfs/dbraw/zinc/18/18/21/560181821.db2.gz	BXPDHYNAAYOQOQ-XBBODHJJSA-N	-1	0	484.633	6.129	10	0	in-vitro	JKAERM
CC(C)c1cccc(C(C)C)c1OC(=O)[N-]S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C	ZINC000001533679	562920529	/nfs/dbraw/zinc/92/05/29/562920529.db2.gz	MHCQGCLTFBMETG-UHFFFAOYSA-N	-1	0	461.624	6.592	10	0		JKAERM
CCCc1cc(Cn2c(CC)nc3c2nc(C)cc3C)cc(CCC)c1O[C@H](C(=O)[O-])c1ccccc1	ZINC000001545014	562921040	/nfs/dbraw/zinc/92/10/40/562921040.db2.gz	OOYQGDVIRBFSHS-LJAQVGFWSA-N	-1	0	499.655	6.769	10	0		JKAERM
CC(C)=CCc1c([O-])c(CC=C(C)C)c2oc3c(c(=O)c2c1O)[C@@H](C=C(C)C)Oc1cc(O)ccc1-3	ZINC000001658455	562922908	/nfs/dbraw/zinc/92/29/08/562922908.db2.gz	TVPZDSSZKMMCLB-HSZRJFAPSA-N	-1	0	488.580	6.994	10	0		JKAERM
O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1[S-]	ZINC000002018677	562924534	/nfs/dbraw/zinc/92/45/34/562924534.db2.gz	OKHDITLYENFQED-UHFFFAOYSA-N	-1	0	465.992	5.515	10	0	in-man	JKAERM
Cc1ccccc1NC(=O)c1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2ccccc2C)c1=O	ZINC000003276485	562926908	/nfs/dbraw/zinc/92/69/08/562926908.db2.gz	DZLTXEYMTVULFU-UHFFFAOYSA-N	-1	0	472.928	5.297	10	0		JKAERM
C[C@@H](CCCCCCCCCCCCc1ccc(I)cc1)CC(=O)[O-]	ZINC000004654846	562933651	/nfs/dbraw/zinc/93/36/51/562933651.db2.gz	NPCIWINHUDIWAV-IBGZPJMESA-N	-1	0	458.424	7.236	10	0	investigational	JKAERM
CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1	ZINC000004654860	562933653	/nfs/dbraw/zinc/93/36/53/562933653.db2.gz	WYBOEVJIVYIEJL-UHFFFAOYSA-N	-1	0	464.979	5.711	10	0	in-vitro	JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@H]3C(C)(C)[C@@H](O)CC[C@@]43C)[C@@H]2C1	ZINC000008681627	562951210	/nfs/dbraw/zinc/95/12/10/562951210.db2.gz	KLHSKTMVSOWVLD-NURVQDQSSA-N	-1	0	472.710	6.204	10	0		JKAERM
COC[C@H]1C[C@@](CC(C)C)(C(=O)[O-])N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1	ZINC000014210681	563005651	/nfs/dbraw/zinc/00/56/51/563005651.db2.gz	URHNVEKBTOYPNA-OFUUFJSKSA-N	-1	0	488.650	5.169	10	0		JKAERM
Cc1c2occ(-c3ccc(Cl)cc3)c2cc2c(C)c(CC(=O)N[C@@H](C(=O)[O-])C(C)C)c(=O)oc12	ZINC000016032718	563012803	/nfs/dbraw/zinc/01/28/03/563012803.db2.gz	HCVJTPGPAUQTBA-JOCHJYFZSA-N	-1	0	481.932	5.244	10	0		JKAERM
C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)[O-])C[C@H]4[C@]3(C)CC[C@]12C	ZINC000031490064	563108140	/nfs/dbraw/zinc/10/81/40/563108140.db2.gz	WHWHDGKOSUKYOV-GDXNDQEESA-N	-1	0	456.711	7.522	10	0	biogenic,in-vitro	JKAERM
CC(C)=CCC[C@H](C(=O)[O-])[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	ZINC000036479656	563130527	/nfs/dbraw/zinc/13/05/27/563130527.db2.gz	NBSBUIQBEPROBM-VGYIVZNUSA-N	-1	0	456.711	7.544	10	0		JKAERM
CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(C(=O)[O-])C[C@@H](O)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	ZINC000040865790	563151042	/nfs/dbraw/zinc/15/10/42/563151042.db2.gz	JTBGJQZJEYVBJZ-FVRJYRSZSA-N	-1	0	472.710	6.204	10	0		JKAERM
CCCCOc1ccc(-c2cccc(C(=O)[O-])c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F	ZINC000049033983	563198407	/nfs/dbraw/zinc/19/84/07/563198407.db2.gz	HCGPTXKJCXPTFR-UHFFFAOYSA-N	-1	0	489.465	6.319	10	0		JKAERM
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000059724589	569607586	/nfs/dbraw/zinc/60/75/86/569607586.db2.gz	BHYOQNUELFTYRT-VEIPTCAHSA-N	-1	0	466.728	7.216	10	0	in-vitro	JKAERM
CCN(CCC12CC3CC(CC(C3)C1)C2)c1ncc(NC(=O)c2ccc(C)cc2)cc1C(=O)[O-]	ZINC000065331084	569675058	/nfs/dbraw/zinc/67/50/58/569675058.db2.gz	PPBGURNGYJIFKG-UHFFFAOYSA-N	-1	0	461.606	5.773	10	0		JKAERM
Cc1ccccc1C(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2[C@H](O)CCC(=O)[O-])c(C)c1	ZINC000077319546	569706012	/nfs/dbraw/zinc/70/60/12/569706012.db2.gz	AJMZAIPORREFDJ-HSZRJFAPSA-N	-1	0	480.948	5.360	10	0	in-vitro	JKAERM
CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5C[C@@](C)(C(=O)[O-])C[C@H](O)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	ZINC000087493047	569717836	/nfs/dbraw/zinc/71/78/36/569717836.db2.gz	JTBGJQZJEYVBJZ-KAMWRIAISA-N	-1	0	472.710	6.204	10	0		JKAERM
C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccc(Br)s1	ZINC000087492922	569717853	/nfs/dbraw/zinc/71/78/53/569717853.db2.gz	RQWASYSRHJPCDG-JOCHJYFZSA-N	-1	0	472.360	5.349	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Br)c1	ZINC000095748935	569728700	/nfs/dbraw/zinc/72/87/00/569728700.db2.gz	UQJPQTKGTUVCOE-NRFANRHFSA-N	-1	0	452.304	5.114	10	0		JKAERM
CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)[O-])C[C@@H](O)[C@]3(C)CC[C@]21C	ZINC000096023868	569732002	/nfs/dbraw/zinc/73/20/02/569732002.db2.gz	RUJQEBHXYLCSKV-WXNQFKCXSA-N	-1	0	470.694	6.413	10	0	biogenic	JKAERM
C[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@H]2[C@H]1C	ZINC000100060280	569752196	/nfs/dbraw/zinc/75/21/96/569752196.db2.gz	KXPRYEHMTMQBSI-BGMHIGCBSA-N	-1	0	456.711	7.378	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)[O-])CCC(c2ccccc2)CC1	ZINC000144841635	569867751	/nfs/dbraw/zinc/86/77/51/569867751.db2.gz	UYRQXXHVBFTELL-UHFFFAOYSA-N	-1	0	455.554	6.049	10	0		JKAERM
CC1(C)CC[C@@]2(C(=O)[O-])CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000215980482	569877849	/nfs/dbraw/zinc/87/78/49/569877849.db2.gz	MIJYXULNPSFWEK-KYSSMBTOSA-N	-1	0	456.711	7.234	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)c(F)c1	ZINC000225597540	570008592	/nfs/dbraw/zinc/00/85/92/570008592.db2.gz	LODOKVYGDCBLSN-OAQYLSRUSA-N	-1	0	470.294	5.253	10	0		JKAERM
COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1Br	ZINC000226772970	570038428	/nfs/dbraw/zinc/03/84/28/570038428.db2.gz	RLDHGIXBVDVARN-QFIPXVFZSA-N	-1	0	482.330	5.122	10	0		JKAERM
C[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccc(C(F)(F)F)cc1	ZINC000226770977	570038438	/nfs/dbraw/zinc/03/84/38/570038438.db2.gz	CKGMUCCFKPIAEH-DEOSSOPVSA-N	-1	0	455.432	5.544	10	0		JKAERM
O=C([O-])[C@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCc2cc(Br)ccc2C1	ZINC000226772031	570038452	/nfs/dbraw/zinc/03/84/52/570038452.db2.gz	HQDHMRNSKNTKSX-SANMLTNESA-N	-1	0	492.369	5.300	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1cccc(Cl)c1Cl	ZINC000226778500	570038457	/nfs/dbraw/zinc/03/84/57/570038457.db2.gz	MUUFCMWYKZQEMA-JOCHJYFZSA-N	-1	0	456.325	6.000	10	0		JKAERM
C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccc(Br)cc1	ZINC000226772758	570038479	/nfs/dbraw/zinc/03/84/79/570038479.db2.gz	YTMXXWCUOLZQIO-XMMPIXPASA-N	-1	0	466.331	5.288	10	0		JKAERM
C[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccc(Cl)c(Cl)c1	ZINC000226772237	570038499	/nfs/dbraw/zinc/03/84/99/570038499.db2.gz	STXMUPKHAVALPG-DEOSSOPVSA-N	-1	0	456.325	5.832	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1ccc(Cl)c(Cl)c1	ZINC000226778570	570038509	/nfs/dbraw/zinc/03/85/09/570038509.db2.gz	FJIAJRZOWHNHQF-JOCHJYFZSA-N	-1	0	456.325	6.000	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1ccc(Br)s1	ZINC000226779152	570038544	/nfs/dbraw/zinc/03/85/44/570038544.db2.gz	RIFWOIWRTKPMQA-FQEVSTJZSA-N	-1	0	472.360	5.517	10	0		JKAERM
O=C([O-])[C@H](c1ccc(Cl)cc1Cl)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1	ZINC000226800309	570038581	/nfs/dbraw/zinc/03/85/81/570038581.db2.gz	CQTPLRDKJQITSS-DEOSSOPVSA-N	-1	0	482.363	6.533	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@](C)(C(=O)[O-])c1ccc(Cl)c(Cl)c1	ZINC000226779869	570038621	/nfs/dbraw/zinc/03/86/21/570038621.db2.gz	RYPCZFGJKIHLII-RUZDIDTESA-N	-1	0	470.352	6.174	10	0		JKAERM
O=C([O-])[C@H](c1cc(Br)cs1)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1	ZINC000226801973	570038629	/nfs/dbraw/zinc/03/86/29/570038629.db2.gz	NFAKRWQASZNCGO-QFIPXVFZSA-N	-1	0	498.398	6.050	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1ccccc1OC(F)F	ZINC000226780635	570038633	/nfs/dbraw/zinc/03/86/33/570038633.db2.gz	SYZXPEDNPOJZFZ-JOCHJYFZSA-N	-1	0	453.441	5.295	10	0		JKAERM
Cc1cc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])ccc1Br	ZINC000231712669	570046804	/nfs/dbraw/zinc/04/68/04/570046804.db2.gz	LCVSYWHNUUCHGV-QFIPXVFZSA-N	-1	0	466.331	5.422	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1	ZINC000248334866	570077842	/nfs/dbraw/zinc/07/78/42/570077842.db2.gz	MDZKJHQSJHYOHJ-VYIPTNAISA-N	-1	0	472.710	6.204	10	0		JKAERM
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]21C	ZINC000253537214	570103641	/nfs/dbraw/zinc/10/36/41/570103641.db2.gz	CQQPILAPWXXENT-WREKJWMJSA-N	-1	0	490.681	6.011	10	0	biogenic	JKAERM
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]21C	ZINC000253537213	570103678	/nfs/dbraw/zinc/10/36/78/570103678.db2.gz	CQQPILAPWXXENT-NGDMAEDOSA-N	-1	0	490.681	6.011	10	0	biogenic	JKAERM
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C	ZINC000257511790	570153956	/nfs/dbraw/zinc/15/39/56/570153956.db2.gz	PHFUCJXOLZAQNH-FPQXEXKQSA-N	-1	0	498.748	7.660	10	0	endogenous,in-man	JKAERM
C[C@H](CC/C=C(\CO)C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	ZINC000263615416	570172790	/nfs/dbraw/zinc/17/27/90/570172790.db2.gz	CGZHRZISOPUXOT-AGAAQLKPSA-N	-1	0	472.710	6.660	10	0		JKAERM
C/C(=C\[C@@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)[O-]	ZINC000263616695	570173043	/nfs/dbraw/zinc/17/30/43/570173043.db2.gz	KCGICERDGWSIJO-GDDVBLKJSA-N	-1	0	472.710	6.659	10	0		JKAERM
C[C@@H](CC/C=C(\CO)C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000263617447	570173301	/nfs/dbraw/zinc/17/33/01/570173301.db2.gz	NVFGZORIQJONJS-SHALEBCTSA-N	-1	0	474.726	6.452	10	0		JKAERM
C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c(O)c(C=O)c([O-])c3[C@H](c3ccccc3)[C@@H]2CC1	ZINC000263618294	570173336	/nfs/dbraw/zinc/17/33/36/570173336.db2.gz	SCJBVAONMYLOHE-SLQQJCDWSA-N	-1	0	474.597	6.725	10	0		JKAERM
C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c(O)c(C=O)c([O-])c3[C@@H](c3ccccc3)[C@H]2CC1	ZINC000263618293	570173387	/nfs/dbraw/zinc/17/33/87/570173387.db2.gz	SCJBVAONMYLOHE-IVEIYSBKSA-N	-1	0	474.597	6.725	10	0		JKAERM
C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c(O)c(C=O)c([O-])c3[C@@H](c3ccccc3)[C@@H]2CC1	ZINC000263618291	570173434	/nfs/dbraw/zinc/17/34/34/570173434.db2.gz	SCJBVAONMYLOHE-CJOBDSDUSA-N	-1	0	474.597	6.725	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000299817801	570177710	/nfs/dbraw/zinc/17/77/10/570177710.db2.gz	UIRXJKGUEOMVRD-WBPDJHJKSA-N	-1	0	456.711	7.400	10	0	biogenic	JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1c(F)cccc1Br	ZINC000395215299	570185536	/nfs/dbraw/zinc/18/55/36/570185536.db2.gz	KIWNBCCQPDEJRG-NRFANRHFSA-N	-1	0	470.294	5.253	10	0		JKAERM
Cc1cc(Br)ccc1[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000395285865	570185668	/nfs/dbraw/zinc/18/56/68/570185668.db2.gz	KGFAAQGFIOTTTK-JOCHJYFZSA-N	-1	0	466.331	5.422	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)[O-]	ZINC000036435471	290664655	/nfs/dbraw/zinc/66/46/55/290664655.db2.gz	ZTKZZRIVAYGFSF-PIPDTRPPSA-N	-1	0	468.678	6.931	10	0	biogenic	JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000033831317	290664950	/nfs/dbraw/zinc/66/49/50/290664950.db2.gz	HUTCYUJPLOTDMX-KDDHNWJXSA-N	-1	0	454.695	7.320	10	0	biogenic	JKAERM
C[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000021146800	195281424	/nfs/dbraw/zinc/28/14/24/195281424.db2.gz	WCGUUGGRBIKTOS-XUTPQDOASA-N	-1	0	456.711	7.090	10	0	in-vitro	JKAERM
O=C([O-])[C@@H](CCc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000095749226	129921347	/nfs/dbraw/zinc/92/13/47/129921347.db2.gz	PFXPBECQTWZDJP-HSZRJFAPSA-N	-1	0	470.352	5.918	10	0		JKAERM
CCCCOc1ccc(COc2ccc(OCc3ccc(OCCCC)cc3)c(C(=O)[O-])c2)cc1	ZINC000044135079	520882607	/nfs/dbraw/zinc/88/26/07/520882607.db2.gz	BGFUUTJWBJIDKW-UHFFFAOYSA-N	-1	0	478.585	6.901	10	0		JKAERM
[NH3+]CCc1ccc(Nc2ccc(C(F)(F)F)cc2Nc2ccccc2C(=O)[O-])c(C(=O)[O-])c1	ZINC000038749748	527196692	/nfs/dbraw/zinc/19/66/92/527196692.db2.gz	BCHOLWNAGBDKPA-UHFFFAOYSA-N	-1	0	459.424	5.090	10	0		JKAERM
COc1cc(/C=C2\C[C@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)[O-])cc(OC)c1OC	ZINC000019229887	556336289	/nfs/dbraw/zinc/33/62/89/556336289.db2.gz	PDCDFNNJERUDRI-RLGUWMIQSA-N	-1	0	461.558	6.108	10	0		JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C	ZINC000514287828	560035915	/nfs/dbraw/zinc/03/59/15/560035915.db2.gz	JXSVIVRDWWRQRT-VBRFGSMCSA-N	-1	0	488.709	5.033	10	0	biogenic	JKAERM
C[C@H]1[C@H](CO)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	ZINC000038217486	560086141	/nfs/dbraw/zinc/08/61/41/560086141.db2.gz	UBLKZBSRTSLNTC-RRHGHHQTSA-N	-1	0	472.710	6.062	10	0	biogenic,in-vitro	JKAERM
O=C([O-])c1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1	ZINC000001491267	562920322	/nfs/dbraw/zinc/92/03/22/562920322.db2.gz	GDIONXWSZRJUGV-UHFFFAOYSA-N	-1	0	454.482	5.190	10	0		JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000003978825	562931432	/nfs/dbraw/zinc/93/14/32/562931432.db2.gz	WCGUUGGRBIKTOS-NNQXUYMSSA-N	-1	0	456.711	7.090	10	0	in-vitro	JKAERM
CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@@H](C(=O)[O-])O3)ccc(C(C)=O)c1O	ZINC000004172316	562932662	/nfs/dbraw/zinc/93/26/62/562932662.db2.gz	FGGYJWZYDAROFF-DEOSSOPVSA-N	-1	0	498.572	5.156	10	0	in-man	JKAERM
CC(C)=CCC[C@@H](C(=O)[O-])[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1CC3	ZINC000034526583	563113841	/nfs/dbraw/zinc/11/38/41/563113841.db2.gz	FIWGZIBLJWZUEA-CAHOJKFZSA-N	-1	0	498.748	8.115	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1	ZINC000039560124	563136800	/nfs/dbraw/zinc/13/68/00/563136800.db2.gz	YKOPWPOFWMYZJZ-JFGNNTLKSA-N	-1	0	472.710	6.204	10	0	biogenic,in-vitro	JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000040951974	563159743	/nfs/dbraw/zinc/15/97/43/563159743.db2.gz	PGOYMURMZNDHNS-JZLUYQONSA-N	-1	0	472.710	6.206	10	0	biogenic	JKAERM
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000044086565	563171712	/nfs/dbraw/zinc/17/17/12/563171712.db2.gz	NBGQZFQREPIKMG-TXHGKDBPSA-N	-1	0	456.711	7.090	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)[O-]	ZINC000045506167	563196418	/nfs/dbraw/zinc/19/64/18/563196418.db2.gz	KDCSSVADTHDYGI-YAMUFALGSA-N	-1	0	454.695	7.752	10	0	biogenic	JKAERM
O=C([O-])[C@H](CCc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000095749205	569728687	/nfs/dbraw/zinc/72/86/87/569728687.db2.gz	ADVWUSYRLJIBFA-SFHVURJKSA-N	-1	0	491.412	5.307	10	0		JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000096023675	569731891	/nfs/dbraw/zinc/73/18/91/569731891.db2.gz	JXSVIVRDWWRQRT-UMCOSQRYSA-N	-1	0	488.709	5.033	10	0	biogenic	JKAERM
CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)[O-])C[C@@H](O)[C@]3(C)CC[C@]21C	ZINC000101706201	569803081	/nfs/dbraw/zinc/80/30/81/569803081.db2.gz	RUJQEBHXYLCSKV-USKAAPDXSA-N	-1	0	470.694	6.413	10	0		JKAERM
O=C([O-])[C@H](Cc1sccc1Br)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000044320607	569838724	/nfs/dbraw/zinc/83/87/24/569838724.db2.gz	NCESHFLJYLXTLF-IBGZPJMESA-N	-1	0	472.360	5.045	10	0		JKAERM
Cc1cc(C2=C([O-])C(c3cc(C)c4cc(C(C)C)ccc(C)c3-4)C2=O)c2c(C)ccc(C(C)C)cc1-2	ZINC000107584844	569856633	/nfs/dbraw/zinc/85/66/33/569856633.db2.gz	BTFRRXFMKKFMMG-UHFFFAOYSA-N	-1	0	476.660	8.396	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)c(Br)c1	ZINC000226773105	570038423	/nfs/dbraw/zinc/03/84/23/570038423.db2.gz	FXAIVMJBLRXUJT-NRFANRHFSA-N	-1	0	470.294	5.253	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)s1	ZINC000226771716	570038431	/nfs/dbraw/zinc/03/84/31/570038431.db2.gz	GPSWGHIZSHTPPQ-LJQANCHMSA-N	-1	0	458.333	5.175	10	0		JKAERM
CC(C)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1ccc(Br)cc1	ZINC000226808040	570038534	/nfs/dbraw/zinc/03/85/34/570038534.db2.gz	YTRVIKGALURUIW-DEOSSOPVSA-N	-1	0	494.385	6.234	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1ccc(C(F)(F)F)cc1	ZINC000226780351	570038603	/nfs/dbraw/zinc/03/86/03/570038603.db2.gz	OWJSDYOIWIPBTH-JOCHJYFZSA-N	-1	0	455.432	5.712	10	0		JKAERM
O=C([O-])[C@@H](c1ccc(Cl)cc1Cl)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1	ZINC000226800305	570038625	/nfs/dbraw/zinc/03/86/25/570038625.db2.gz	CQTPLRDKJQITSS-XMMPIXPASA-N	-1	0	482.363	6.533	10	0		JKAERM
Cc1sc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1Br	ZINC000227901688	570040384	/nfs/dbraw/zinc/04/03/84/570040384.db2.gz	HNZBQWJKBSINLN-FQEVSTJZSA-N	-1	0	472.360	5.483	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000252485984	570081847	/nfs/dbraw/zinc/08/18/47/570081847.db2.gz	HGNBFRRLBCNAAD-WXZGISSWSA-N	-1	0	454.695	7.608	10	0	biogenic	JKAERM
C[C@H](CC/C=C(\CO)C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000263617448	570173278	/nfs/dbraw/zinc/17/32/78/570173278.db2.gz	NVFGZORIQJONJS-TWVUOONISA-N	-1	0	474.726	6.452	10	0		JKAERM
C[C@@H](CC/C=C(\CO)C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	ZINC000263617445	570173290	/nfs/dbraw/zinc/17/32/90/570173290.db2.gz	NVFGZORIQJONJS-BQNDGXMBSA-N	-1	0	474.726	6.452	10	0		JKAERM
CC(C)=CCC[C@@H](C(=O)[O-])[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3	ZINC000299817666	570177736	/nfs/dbraw/zinc/17/77/36/570177736.db2.gz	NBSBUIQBEPROBM-QPOZJWKMSA-N	-1	0	456.711	7.544	10	0	biogenic	JKAERM
CC(C)[C@@H](C(=O)[O-])N(Cc1ccccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000309575247	570178857	/nfs/dbraw/zinc/17/88/57/570178857.db2.gz	JAIBGUYSXRVUMQ-VWLOTQADSA-N	-1	0	463.961	6.200	10	0		JKAERM
Cc1cc(Br)ccc1[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000395285879	570185701	/nfs/dbraw/zinc/18/57/01/570185701.db2.gz	KGFAAQGFIOTTTK-QFIPXVFZSA-N	-1	0	466.331	5.422	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000095561495	290665286	/nfs/dbraw/zinc/66/52/86/290665286.db2.gz	SNZQBBATMLGADX-VVUVUVSISA-N	-1	0	468.678	6.499	10	0	biogenic	JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@H]1C	ZINC000085511913	291595231	/nfs/dbraw/zinc/59/52/31/291595231.db2.gz	WRACWYWAPQQRKC-QZSWZRGBSA-N	-1	0	488.709	5.031	10	0	biogenic,in-vitro	JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(OC(F)(F)F)c1	ZINC000095748949	129920731	/nfs/dbraw/zinc/92/07/31/129920731.db2.gz	HPHJLPGYZLXOEM-NRFANRHFSA-N	-1	0	457.404	5.250	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OC(F)(F)F)cc1	ZINC000095748952	129920807	/nfs/dbraw/zinc/92/08/07/129920807.db2.gz	AQQVGLNFERSEKV-OAQYLSRUSA-N	-1	0	457.404	5.250	10	0		JKAERM
Cc1cc(Oc2ccc3[nH]c(COc4ccc(C[C@H]5SC(=O)[N-]C5=O)cc4)nc3c2)cc(C)c1N	ZINC000096330711	130071457	/nfs/dbraw/zinc/07/14/57/130071457.db2.gz	SNETWQBXQADBNS-JOCHJYFZSA-N	-1	0	488.569	5.027	10	0		JKAERM
CC(C)C[C@@]1(C(=O)OC(C)(C)C)C[C@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)OCc1ccccc1	ZINC000012506696	519285330	/nfs/dbraw/zinc/28/53/30/519285330.db2.gz	QRIIXUGYDMKDTN-UTAZYMRLSA-N	-1	0	487.618	5.659	10	0		JKAERM
Cc1cc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cc(Cl)ccc2[O-])cc(C)c1Cl	ZINC000038942107	525383788	/nfs/dbraw/zinc/38/37/88/525383788.db2.gz	HTGFQZSZOBOLNV-UHFFFAOYSA-N	-1	0	470.274	7.379	10	0		JKAERM
O=C([O-])[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(Cl)c(Cl)c1	ZINC000044546684	526303912	/nfs/dbraw/zinc/30/39/12/526303912.db2.gz	GGYUNTWUTWYCGD-INIZCTEOSA-N	-1	0	470.352	5.775	10	0		JKAERM
O=C([O-])c1ccccc1OC(=O)c1cccc(N(SC(F)(Cl)Cl)C(F)(F)F)c1	ZINC000033506133	526398187	/nfs/dbraw/zinc/39/81/87/526398187.db2.gz	NBTXKWRXRYHDFF-UHFFFAOYSA-N	-1	0	458.216	5.637	10	0		JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C	ZINC000253589773	574421525	/nfs/dbraw/zinc/42/15/25/574421525.db2.gz	MUCRYNWJQNHDJH-ITBODKHHSA-N	-1	0	454.695	7.298	10	0	endogenous,in-man	JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C	ZINC000253589780	574421543	/nfs/dbraw/zinc/42/15/43/574421543.db2.gz	MUCRYNWJQNHDJH-UQOSCUGGSA-N	-1	0	454.695	7.298	10	0	endogenous,in-man	JKAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2C1=C[C@@H](C(C)(C)O)CC[C@H]2C	ZINC000256233382	574422270	/nfs/dbraw/zinc/42/22/70/574422270.db2.gz	VUKIJLQDSQXHDI-RAFNKCIVSA-N	-1	0	472.622	5.718	10	0	endogenous,in-man	JKAERM
CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)[O-])CC1	ZINC000008829452	554719680	/nfs/dbraw/zinc/71/96/80/554719680.db2.gz	UMYJVVZWBKIXQQ-QALSDZMNSA-N	-1	0	454.695	7.442	10	0	aggregator,biogenic,in-vitro	JKAERM
CC(C)=CCC[C@]1(C)C=Cc2c(O)ccc(-c3oc4cc([O-])cc(O)c4c(=O)c3CC=C(C)C)c2O1	ZINC000014690591	555838126	/nfs/dbraw/zinc/83/81/26/555838126.db2.gz	JDZJUEFVZGTGIJ-SSEXGKCCSA-N	-1	0	488.580	6.996	10	0	biogenic	JKAERM
CCCCOc1ccc2c(c1)Oc1cc(O[P@@](=O)([O-])OC)ccc1[C@@]21OC(=O)c2ccccc21	ZINC000022062724	555868335	/nfs/dbraw/zinc/86/83/35/555868335.db2.gz	GWWJRRTUWNPCPO-VWLOTQADSA-N	-1	0	482.425	5.559	10	0	in-vitro	JKAERM
COc1cc(/C=C2\C[C@@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)[O-])cc(OC)c1OC	ZINC000019229886	556336437	/nfs/dbraw/zinc/33/64/37/556336437.db2.gz	PDCDFNNJERUDRI-ZKTNYTPDSA-N	-1	0	461.558	6.108	10	0		JKAERM
O=C([O-])CS[C@H](CCCc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1	ZINC000001914117	562924276	/nfs/dbraw/zinc/92/42/76/562924276.db2.gz	JOIXGLLMSDPZDN-HHHXNRCGSA-N	-1	0	457.595	6.696	10	0	investigational	JKAERM
CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(CC(=O)[O-])cc1)c1ccc(C)cc1	ZINC000003794420	562928264	/nfs/dbraw/zinc/92/82/64/562928264.db2.gz	KGAREWFAONZBOP-RDGATRHJSA-N	-1	0	466.578	5.227	10	0		JKAERM
O=C([O-])CS[C@@H](CCCc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1	ZINC000013888387	563004343	/nfs/dbraw/zinc/00/43/43/563004343.db2.gz	JOIXGLLMSDPZDN-MHZLTWQESA-N	-1	0	457.595	6.696	10	0	investigational	JKAERM
O=C([O-])c1cnc2cc(OCc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)ccc2c1O	ZINC000027714833	563049994	/nfs/dbraw/zinc/04/99/94/563049994.db2.gz	UHFJYZJYSZTRNV-UHFFFAOYSA-N	-1	0	467.519	6.072	10	0		JKAERM
O=C([O-])COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1	ZINC000028883050	563084830	/nfs/dbraw/zinc/08/48/30/563084830.db2.gz	POMCERGJMULPOH-UHFFFAOYSA-N	-1	0	457.507	5.162	10	0		JKAERM
CCCCN(Cc1cc(Cl)c([O-])c(Cl)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	ZINC000034946707	563117602	/nfs/dbraw/zinc/11/76/02/563117602.db2.gz	TYYLMKBOWXDDCT-UHFFFAOYSA-N	-1	0	490.271	6.818	10	0	in-vivo	JKAERM
CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)[O-])C[C@H](O)[C@]3(C)CC[C@]21C	ZINC000040391579	563137835	/nfs/dbraw/zinc/13/78/35/563137835.db2.gz	RUJQEBHXYLCSKV-TYNJRVMBSA-N	-1	0	470.694	6.413	10	0		JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000064513896	569618031	/nfs/dbraw/zinc/61/80/31/569618031.db2.gz	OXVUXGFZHDKYLS-VCFAZYFWSA-N	-1	0	488.709	5.175	10	0	biogenic	JKAERM
COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1	ZINC000034414649	569640102	/nfs/dbraw/zinc/64/01/02/569640102.db2.gz	OLDKOJKNNDXDSQ-UHFFFAOYSA-N	-1	0	460.039	6.896	10	0		JKAERM
Cc1ccccc1C(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)CCC(=O)[O-])c(C)c1	ZINC000077319549	569706013	/nfs/dbraw/zinc/70/60/13/569706013.db2.gz	AJMZAIPORREFDJ-QHCPKHFHSA-N	-1	0	480.948	5.360	10	0	in-vitro	JKAERM
CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C(=O)[O-])C[C@H](O)[C@]3(C)CC[C@]21C	ZINC000087493048	569717827	/nfs/dbraw/zinc/71/78/27/569717827.db2.gz	JTBGJQZJEYVBJZ-QBRCXIMOSA-N	-1	0	472.710	6.204	10	0		JKAERM
CC(=O)[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C	ZINC000087493092	569717917	/nfs/dbraw/zinc/71/79/17/569717917.db2.gz	NSQQMZRUOOXBOU-QGTAJZEVSA-N	-1	0	498.748	7.049	10	0		JKAERM
CC1(C)C=C(CO)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@H](O)C(C)(C)CC[C@]3(C(=O)[O-])CC[C@]21C	ZINC000096023617	569731848	/nfs/dbraw/zinc/73/18/48/569731848.db2.gz	ABBHOGULYDHHCV-XENLZXDWSA-N	-1	0	470.694	5.982	10	0	biogenic	JKAERM
CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@H](C(C)(C)O)CC[C@]21C	ZINC000096023816	569732013	/nfs/dbraw/zinc/73/20/13/569732013.db2.gz	XJNGQIYBMXBCRU-OJYZDUHBSA-N	-1	0	472.622	5.718	10	0	biogenic	JKAERM
CC1(C)CC[C@]2(C(=O)[O-])C[C@@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000098214463	569751112	/nfs/dbraw/zinc/75/11/12/569751112.db2.gz	LEXAHJRIYUVAFU-RWYBBLOMSA-N	-1	0	472.710	6.204	10	0		JKAERM
C[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@H]2[C@H]1C	ZINC000100060284	569752213	/nfs/dbraw/zinc/75/22/13/569752213.db2.gz	KXPRYEHMTMQBSI-HZWQLFHYSA-N	-1	0	456.711	7.378	10	0		JKAERM
C[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@H]2[C@H]1C	ZINC000100060278	569752232	/nfs/dbraw/zinc/75/22/32/569752232.db2.gz	KXPRYEHMTMQBSI-OWOUHFEOSA-N	-1	0	456.711	7.378	10	0		JKAERM
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CC)C(=O)[O-])C2=O)cc1OC	ZINC000109569325	569860602	/nfs/dbraw/zinc/86/06/02/569860602.db2.gz	JFKQCXPDIBBVOE-FABDANFUSA-N	-1	0	465.637	5.499	10	0		JKAERM
O=C([O-])/C=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000136044760	569864463	/nfs/dbraw/zinc/86/44/63/569864463.db2.gz	WHZXTVOEGZRRJM-OWOJBTEDSA-N	-1	0	458.092	5.299	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)c(F)c1	ZINC000225597507	570008603	/nfs/dbraw/zinc/00/86/03/570008603.db2.gz	LODOKVYGDCBLSN-NRFANRHFSA-N	-1	0	470.294	5.253	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)cs1	ZINC000226773588	570038407	/nfs/dbraw/zinc/03/84/07/570038407.db2.gz	RRCXILUAVHPJGR-IBGZPJMESA-N	-1	0	458.333	5.175	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)ccc1F	ZINC000226771329	570038410	/nfs/dbraw/zinc/03/84/10/570038410.db2.gz	LGBQHHQPLUUBSR-NRFANRHFSA-N	-1	0	470.294	5.253	10	0		JKAERM
C[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccc(Br)cc1	ZINC000226772752	570038441	/nfs/dbraw/zinc/03/84/41/570038441.db2.gz	YTMXXWCUOLZQIO-DEOSSOPVSA-N	-1	0	466.331	5.288	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)s1	ZINC000226771712	570038466	/nfs/dbraw/zinc/03/84/66/570038466.db2.gz	GPSWGHIZSHTPPQ-IBGZPJMESA-N	-1	0	458.333	5.175	10	0		JKAERM
C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccc(C(F)(F)F)cc1	ZINC000226770983	570038470	/nfs/dbraw/zinc/03/84/70/570038470.db2.gz	CKGMUCCFKPIAEH-XMMPIXPASA-N	-1	0	455.432	5.544	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(SC(F)(F)F)cc1	ZINC000226773115	570038497	/nfs/dbraw/zinc/03/84/97/570038497.db2.gz	BAVIASJMZVFPAC-NRFANRHFSA-N	-1	0	473.472	5.963	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1F	ZINC000226772840	570038503	/nfs/dbraw/zinc/03/85/03/570038503.db2.gz	PDFFMAUSDJJIGO-NRFANRHFSA-N	-1	0	470.294	5.253	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@](C)(C(=O)[O-])c1ccc(Br)cc1	ZINC000226780603	570038628	/nfs/dbraw/zinc/03/86/28/570038628.db2.gz	QEWGGTJDASJEGZ-VWLOTQADSA-N	-1	0	480.358	5.630	10	0		JKAERM
O=C([O-])[C@@H](c1cc(Cl)cc(Cl)c1)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1	ZINC000226800100	570038632	/nfs/dbraw/zinc/03/86/32/570038632.db2.gz	VRAFTHZPRNRWJK-XMMPIXPASA-N	-1	0	482.363	6.533	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1sccc1Br	ZINC000228009774	570040275	/nfs/dbraw/zinc/04/02/75/570040275.db2.gz	KCUXAOWJTTTWEO-GOSISDBHSA-N	-1	0	458.333	5.175	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1sccc1Br	ZINC000228009759	570040364	/nfs/dbraw/zinc/04/03/64/570040364.db2.gz	KCUXAOWJTTTWEO-SFHVURJKSA-N	-1	0	458.333	5.175	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)[C@@H](O)C[C@]34C)[C@@H]2C1	ZINC000248334871	570077897	/nfs/dbraw/zinc/07/78/97/570077897.db2.gz	MDZKJHQSJHYOHJ-YFJJADQASA-N	-1	0	472.710	6.204	10	0		JKAERM
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000252481702	570081697	/nfs/dbraw/zinc/08/16/97/570081697.db2.gz	CQQPILAPWXXENT-ULSPXRSPSA-N	-1	0	490.681	6.011	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000252485981	570081797	/nfs/dbraw/zinc/08/17/97/570081797.db2.gz	HGNBFRRLBCNAAD-FUILTSNHSA-N	-1	0	454.695	7.608	10	0	biogenic	JKAERM
C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(=O)[O-]	ZINC000257410708	570153941	/nfs/dbraw/zinc/15/39/41/570153941.db2.gz	DWCFHOUXQVUBOS-UQJFJSQFSA-N	-1	0	458.727	7.480	10	0	endogenous,in-man	JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000299817800	570177721	/nfs/dbraw/zinc/17/77/21/570177721.db2.gz	UIRXJKGUEOMVRD-OWVLDYFPSA-N	-1	0	456.711	7.400	10	0	biogenic	JKAERM
O=C([O-])CCN(Cc1ccc(Cl)cc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000309573584	570178831	/nfs/dbraw/zinc/17/88/31/570178831.db2.gz	DKNMKHUHVBRWEU-UHFFFAOYSA-N	-1	0	470.352	6.219	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(F)cc(Br)c1	ZINC000312417509	570178850	/nfs/dbraw/zinc/17/88/50/570178850.db2.gz	NVCTYUZRKYUHQU-OAQYLSRUSA-N	-1	0	470.294	5.253	10	0		JKAERM
CC(C)C[C@]1(C(=O)OC(C)(C)C)C[C@H](C(=O)[O-])[C@@H](c2cccs2)N1C(=O)OCc1ccccc1	ZINC000407987007	570185613	/nfs/dbraw/zinc/18/56/13/570185613.db2.gz	QRIIXUGYDMKDTN-HEKZAOSPSA-N	-1	0	487.618	5.659	10	0		JKAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@@H](C(C)(C)O)CC[C@]21C	ZINC000256235055	571857461	/nfs/dbraw/zinc/85/74/61/571857461.db2.gz	XJNGQIYBMXBCRU-SBEIYUDISA-N	-1	0	472.622	5.718	10	0	endogenous,in-man	JKAERM
CC(C)(O)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000095933383	290690228	/nfs/dbraw/zinc/69/02/28/290690228.db2.gz	OWUOWYKFORUAIE-PDSAIWMESA-N	-1	0	472.710	6.493	10	0	biogenic	JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000032023016	291593693	/nfs/dbraw/zinc/59/36/93/291593693.db2.gz	HQZKQSIAHGHXDL-SGOBLLPSSA-N	-1	0	486.693	5.383	10	0	biogenic	JKAERM
O=C([O-])[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(Br)cc1	ZINC000095749338	129921830	/nfs/dbraw/zinc/92/18/30/129921830.db2.gz	PUJWVDREFCBUIF-QGZVFWFLSA-N	-1	0	480.358	5.231	10	0		JKAERM
Cc1cc(Oc2ccc3[nH]c(COc4ccc(C[C@@H]5SC(=O)[N-]C5=O)cc4)nc3c2)cc(C)c1N	ZINC000096330712	130071483	/nfs/dbraw/zinc/07/14/83/130071483.db2.gz	SNETWQBXQADBNS-QFIPXVFZSA-N	-1	0	488.569	5.027	10	0		JKAERM
CC(C)(C)c1ccc([C@H](Oc2ccc(Cl)cc2Br)C(=O)[O-])c(C(C)(C)C)c1	ZINC000095081033	519050340	/nfs/dbraw/zinc/05/03/40/519050340.db2.gz	QZXOFLFBHQVBBR-IBGZPJMESA-N	-1	0	453.804	6.902	10	0		JKAERM
CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O[C@H]2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)[O-]	ZINC000065748824	519916308	/nfs/dbraw/zinc/91/63/08/519916308.db2.gz	KPXLSWFJVXGWOV-ZRXZBVFWSA-N	-1	0	474.585	5.703	10	0	in-vitro	JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1	ZINC000038944049	520412576	/nfs/dbraw/zinc/41/25/76/520412576.db2.gz	XRRLUGUSXUFEDF-NJMQRACMSA-N	-1	0	488.709	5.177	10	0	biogenic,in-vitro	JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	ZINC000038944041	520413040	/nfs/dbraw/zinc/41/30/40/520413040.db2.gz	RWNHLTKFBKYDOJ-XSBWQDDTSA-N	-1	0	488.709	5.177	10	0		JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000042891385	524715546	/nfs/dbraw/zinc/71/55/46/524715546.db2.gz	YLHQFGOOMKJFLP-JGLQYCRZSA-N	-1	0	488.709	5.177	10	0	biogenic	JKAERM
Cc1ccccc1C1=CCN(c2ncc(NC(=O)c3ccc(Br)cc3)cc2C(=O)[O-])CC1	ZINC000064978900	525086167	/nfs/dbraw/zinc/08/61/67/525086167.db2.gz	GPKJJZODXPNFKU-UHFFFAOYSA-N	-1	0	492.373	5.397	10	0		JKAERM
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)c2sccc21	ZINC000003982111	526738447	/nfs/dbraw/zinc/73/84/47/526738447.db2.gz	HAAXAFNSRADSMK-FQEVSTJZSA-N	-1	0	464.568	5.380	10	0	investigational	JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@H]1C	ZINC000253589776	574421545	/nfs/dbraw/zinc/42/15/45/574421545.db2.gz	MUCRYNWJQNHDJH-OWJATYMBSA-N	-1	0	454.695	7.298	10	0	endogenous,in-man	JKAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@H](C(C)(C)O)CC[C@@]21C	ZINC000256235048	574422282	/nfs/dbraw/zinc/42/22/82/574422282.db2.gz	XJNGQIYBMXBCRU-MQYHURBZSA-N	-1	0	472.622	5.718	10	0	endogenous,in-man	JKAERM
Nc1c(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12	ZINC000020530338	555797103	/nfs/dbraw/zinc/79/71/03/555797103.db2.gz	ZIVRKXRFYAXTML-UHFFFAOYSA-N	-1	0	481.533	5.869	10	0		JKAERM
CC(C)=CCc1c([O-])c(CC=C(C)C)c2oc3c(c(=O)c2c1O)[C@H](C=C(C)C)Oc1cc(O)ccc1-3	ZINC000006018643	562936486	/nfs/dbraw/zinc/93/64/86/562936486.db2.gz	TVPZDSSZKMMCLB-QHCPKHFHSA-N	-1	0	488.580	6.994	10	0		JKAERM
CC(C)c1cc(Oc2c(Br)cc(CCC(=O)[O-])cc2Br)ccc1O	ZINC000013517883	562970656	/nfs/dbraw/zinc/97/06/56/562970656.db2.gz	DGODJDXDANWOEP-UHFFFAOYSA-N	-1	0	458.146	5.850	10	0	in-vitro	JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000014980294	563011116	/nfs/dbraw/zinc/01/11/16/563011116.db2.gz	HFGSQOYIOKBQOW-XOYVNYDSSA-N	-1	0	472.710	6.060	10	0		JKAERM
O=C([O-])COCCCCN(Cc1ccccc1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1	ZINC000028871648	563084201	/nfs/dbraw/zinc/08/42/01/563084201.db2.gz	MZSMQRYLWQZYGX-UHFFFAOYSA-N	-1	0	467.569	5.699	10	0		JKAERM
O=C([O-])C[C@H]1CCn2c3cc(F)cc(Br)c3c(Sc3ccc(Cl)cc3)c21	ZINC000029055115	563093472	/nfs/dbraw/zinc/09/34/72/563093472.db2.gz	ZYZUAFGFTOEVCF-SNVBAGLBSA-N	-1	0	454.748	6.310	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O	ZINC000033833716	563111053	/nfs/dbraw/zinc/11/10/53/563111053.db2.gz	KFALHTDSQSJCFC-LLICELPBSA-N	-1	0	472.710	6.204	10	0	in-vitro	JKAERM
COc1ccc(-c2nc(Sc3cccc([C@H](C)C(=O)[O-])c3)sc2-c2ccc(OC)cc2)cc1	ZINC000049033072	563198114	/nfs/dbraw/zinc/19/81/14/563198114.db2.gz	ZSFPEKCUUMNHFE-INIZCTEOSA-N	-1	0	477.607	6.834	10	0		JKAERM
C[C@H]1[C@H](C(=O)[O-])C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	ZINC000049872145	563204455	/nfs/dbraw/zinc/20/44/55/563204455.db2.gz	IWVWTVWLRSUYNC-BDQDAIHRSA-N	-1	0	472.710	6.060	10	0	biogenic	JKAERM
C[C@H](CC/C=C(\CO)C(=O)[O-])[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C	ZINC000072940742	569704235	/nfs/dbraw/zinc/70/42/35/569704235.db2.gz	VEPCBVRKVVOSDM-KCHVJCDVSA-N	-1	0	470.694	6.414	10	0	biogenic	JKAERM
C[C@H](CC/C=C(\CO)C(=O)[O-])[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C	ZINC000072937984	569704268	/nfs/dbraw/zinc/70/42/68/569704268.db2.gz	YWPLTMNXKKXXII-HJTGRKLOSA-N	-1	0	472.710	6.206	10	0	biogenic	JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C)C(=O)[O-]	ZINC000073413521	569704546	/nfs/dbraw/zinc/70/45/46/569704546.db2.gz	CYHOTEDWAOHQLA-HCJSCJCOSA-N	-1	0	456.711	7.234	10	0	biogenic	JKAERM
CC(=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C)C(=O)[O-]	ZINC000087493052	569717879	/nfs/dbraw/zinc/71/78/79/569717879.db2.gz	PJYWFBGSJPGTAM-SQUWXINFSA-N	-1	0	468.678	6.621	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Br)c1	ZINC000095642251	569728352	/nfs/dbraw/zinc/72/83/52/569728352.db2.gz	UQJPQTKGTUVCOE-OAQYLSRUSA-N	-1	0	452.304	5.114	10	0		JKAERM
C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000096023623	569731886	/nfs/dbraw/zinc/73/18/86/569731886.db2.gz	HGNBFRRLBCNAAD-QEYHSZEBSA-N	-1	0	454.695	7.608	10	0		JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000096023660	569731903	/nfs/dbraw/zinc/73/19/03/569731903.db2.gz	JXSVIVRDWWRQRT-BUBJOVHCSA-N	-1	0	488.709	5.033	10	0	biogenic	JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000096023674	569731918	/nfs/dbraw/zinc/73/19/18/569731918.db2.gz	RWNHLTKFBKYDOJ-ZDNZHVAWSA-N	-1	0	488.709	5.177	10	0	biogenic	JKAERM
Cc1c(O)c(O)cc2c1[C@@H]([C@@H](C)O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C	ZINC000038291086	569801217	/nfs/dbraw/zinc/80/12/17/569801217.db2.gz	UZTWKCSXTUDYPH-OGZYHKPHSA-N	-1	0	496.688	6.566	10	0	biogenic	JKAERM
CC(C)C[C@]1(C(=O)OC(C)(C)C)C[C@@H](C(=O)[O-])[C@@H](c2cncs2)N1C(=O)OCc1ccccc1	ZINC000101746466	569803663	/nfs/dbraw/zinc/80/36/63/569803663.db2.gz	ZCIDAGLTQQARSC-KNOQFWTLSA-N	-1	0	488.606	5.054	10	0		JKAERM
Cc1cccc(-n2[n-]c(-c3ccccc3F)c(-c3ccc(NC(=O)c4ccccc4C)cc3)c2=O)c1	ZINC000103149251	569833350	/nfs/dbraw/zinc/83/33/50/569833350.db2.gz	XFPZDZXCVCPJCQ-UHFFFAOYSA-N	-1	0	477.539	6.920	10	0		JKAERM
CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000043758046	569838485	/nfs/dbraw/zinc/83/84/85/569838485.db2.gz	WLNARFZDISHUGS-ZJHVLNGWSA-N	-1	0	486.737	7.804	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1ccc(Cl)c(Cl)c1	ZINC000226778575	570038414	/nfs/dbraw/zinc/03/84/14/570038414.db2.gz	FJIAJRZOWHNHQF-QFIPXVFZSA-N	-1	0	456.325	6.000	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1	ZINC000226779131	570038447	/nfs/dbraw/zinc/03/84/47/570038447.db2.gz	KQGBYGHURWNHQM-QFIPXVFZSA-N	-1	0	456.325	6.000	10	0		JKAERM
C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1cccc(Br)c1	ZINC000226772192	570038480	/nfs/dbraw/zinc/03/84/80/570038480.db2.gz	XUBPEJAVTXHPBO-XMMPIXPASA-N	-1	0	466.331	5.288	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(SC(F)(F)F)cc1	ZINC000226773119	570038505	/nfs/dbraw/zinc/03/85/05/570038505.db2.gz	BAVIASJMZVFPAC-OAQYLSRUSA-N	-1	0	473.472	5.963	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)ccc1F	ZINC000226771334	570038507	/nfs/dbraw/zinc/03/85/07/570038507.db2.gz	LGBQHHQPLUUBSR-OAQYLSRUSA-N	-1	0	470.294	5.253	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1	ZINC000226779126	570038510	/nfs/dbraw/zinc/03/85/10/570038510.db2.gz	KQGBYGHURWNHQM-JOCHJYFZSA-N	-1	0	456.325	6.000	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1c(Cl)cccc1Cl	ZINC000226779478	570038565	/nfs/dbraw/zinc/03/85/65/570038565.db2.gz	BVZDKUNORMZJPI-JOCHJYFZSA-N	-1	0	456.325	6.000	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1c(Cl)cccc1Cl	ZINC000226779484	570038571	/nfs/dbraw/zinc/03/85/71/570038571.db2.gz	BVZDKUNORMZJPI-QFIPXVFZSA-N	-1	0	456.325	6.000	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@](C)(C(=O)[O-])c1ccc(Br)cc1	ZINC000226780598	570038589	/nfs/dbraw/zinc/03/85/89/570038589.db2.gz	QEWGGTJDASJEGZ-RUZDIDTESA-N	-1	0	480.358	5.630	10	0		JKAERM
O=C([O-])[C@@H](c1cc(Br)cs1)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1	ZINC000226801968	570038605	/nfs/dbraw/zinc/03/86/05/570038605.db2.gz	NFAKRWQASZNCGO-JOCHJYFZSA-N	-1	0	498.398	6.050	10	0		JKAERM
CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1	ZINC000226787157	570038620	/nfs/dbraw/zinc/03/86/20/570038620.db2.gz	IZXLZBBBLPLQCA-HSZRJFAPSA-N	-1	0	470.352	6.390	10	0		JKAERM
C/C(=C\[C@@H](O)C[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)[O-]	ZINC000263616698	570172989	/nfs/dbraw/zinc/17/29/89/570172989.db2.gz	KCGICERDGWSIJO-ZMKBGTQYSA-N	-1	0	472.710	6.659	10	0		JKAERM
C/C(=C\[C@H](O)C[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)[O-]	ZINC000263616697	570173033	/nfs/dbraw/zinc/17/30/33/570173033.db2.gz	KCGICERDGWSIJO-QZHJVTHJSA-N	-1	0	472.710	6.659	10	0		JKAERM
COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c(Br)c1	ZINC000309961659	570178872	/nfs/dbraw/zinc/17/88/72/570178872.db2.gz	ZNPNOUBPLGYSEQ-QFIPXVFZSA-N	-1	0	482.330	5.122	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1csc(Br)c1	ZINC000381839959	570185296	/nfs/dbraw/zinc/18/52/96/570185296.db2.gz	SUTCTYSQFCIIPC-IBGZPJMESA-N	-1	0	458.333	5.175	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(F)c1Br	ZINC000382676497	570185364	/nfs/dbraw/zinc/18/53/64/570185364.db2.gz	YXKHIHKAIAEJCV-NRFANRHFSA-N	-1	0	470.294	5.253	10	0		JKAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2[C@@H]1[C@@H]1[C@@H](CC[C@@]2(C)O)C1(C)C	ZINC000014584577	574413490	/nfs/dbraw/zinc/41/34/90/574413490.db2.gz	IBLPTYJTKWQCDX-WCYUGHNDSA-N	-1	0	472.622	5.408	10	0	endogenous,in-man	JKAERM
CC(C)=CCC[C@@H](C(=O)[O-])[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	ZINC000028535504	574413971	/nfs/dbraw/zinc/41/39/71/574413971.db2.gz	NBSBUIQBEPROBM-GIICLEHTSA-N	-1	0	456.711	7.544	10	0	endogenous,in-man	JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000033831316	290664939	/nfs/dbraw/zinc/66/49/39/290664939.db2.gz	HUTCYUJPLOTDMX-SPPZYOJVSA-N	-1	0	454.695	7.320	10	0	biogenic	JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(CO)=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000033830275	290712748	/nfs/dbraw/zinc/71/27/48/290712748.db2.gz	YFLYOZWZPSYMPX-DCLYBNOZSA-N	-1	0	470.694	5.982	10	0	biogenic	JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(OC(F)(F)F)c1	ZINC000095748948	129920796	/nfs/dbraw/zinc/92/07/96/129920796.db2.gz	HPHJLPGYZLXOEM-OAQYLSRUSA-N	-1	0	457.404	5.250	10	0		JKAERM
O=C([O-])[C@@H](CCc1ccccc1Br)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000095749104	129921096	/nfs/dbraw/zinc/92/10/96/129921096.db2.gz	IWBVHKIGBFMEIH-HSZRJFAPSA-N	-1	0	480.358	5.374	10	0		JKAERM
Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)[O-])cc3)c3cc(-c4ccccc4)cnc32)cc1	ZINC000095938141	129942283	/nfs/dbraw/zinc/94/22/83/129942283.db2.gz	WCTQIUMYFZZRQB-UHFFFAOYSA-N	-1	0	468.534	5.614	10	0		JKAERM
CC(C)C[C@@]1(C(=O)OC(C)(C)C)C[C@H](C(=O)[O-])[C@H](c2cncs2)N1C(=O)OCc1ccccc1	ZINC000012506698	519286367	/nfs/dbraw/zinc/28/63/67/519286367.db2.gz	ZCIDAGLTQQARSC-NNPDTBDGSA-N	-1	0	488.606	5.054	10	0		JKAERM
CCCCN(Cc1ccccc1)c1ncc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-]	ZINC000064978739	520543727	/nfs/dbraw/zinc/54/37/27/520543727.db2.gz	LSBQGARIANJVSY-UHFFFAOYSA-N	-1	0	482.378	5.601	10	0		JKAERM
C[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	ZINC000044459651	524623801	/nfs/dbraw/zinc/62/38/01/524623801.db2.gz	JXSVIVRDWWRQRT-BCISWLRPSA-N	-1	0	488.709	5.033	10	0	in-man	JKAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2C1=C[C@@H](C(C)(C)O)CC[C@@H]2C	ZINC000230094109	574420333	/nfs/dbraw/zinc/42/03/33/574420333.db2.gz	VUKIJLQDSQXHDI-OJORDRGOSA-N	-1	0	472.622	5.718	10	0	endogenous,in-man	JKAERM
CC(C)=CCC[C@@]1(C)C=Cc2c(O)ccc(-c3oc4cc([O-])cc(O)c4c(=O)c3CC=C(C)C)c2O1	ZINC000014690593	555838079	/nfs/dbraw/zinc/83/80/79/555838079.db2.gz	JDZJUEFVZGTGIJ-PMERELPUSA-N	-1	0	488.580	6.996	10	0	biogenic	JKAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C	ZINC000028882419	556343325	/nfs/dbraw/zinc/34/33/25/556343325.db2.gz	IBLPTYJTKWQCDX-NGLILROZSA-N	-1	0	472.622	5.408	10	0	biogenic,in-vitro	JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1	ZINC000031998513	556412473	/nfs/dbraw/zinc/41/24/73/556412473.db2.gz	JMJVYEINATYJHM-KLXPJGLFSA-N	-1	0	472.710	6.204	10	0	biogenic	JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	ZINC000138353958	560045377	/nfs/dbraw/zinc/04/53/77/560045377.db2.gz	JXSVIVRDWWRQRT-MNYGXFCUSA-N	-1	0	488.709	5.033	10	0	biogenic	JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000095914127	560056036	/nfs/dbraw/zinc/05/60/36/560056036.db2.gz	KQTSQSVDAUIWJH-OOPGADJZSA-N	-1	0	470.694	6.413	10	0	biogenic,in-vitro	JKAERM
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C	ZINC000003978422	560192530	/nfs/dbraw/zinc/19/25/30/560192530.db2.gz	RIXNFYQZWDGQAE-FPTILBKPSA-N	-1	0	498.748	7.804	10	0	in-vitro	JKAERM
Cc1c(CC(=O)[O-])c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1	ZINC000000598318	562918412	/nfs/dbraw/zinc/91/84/12/562918412.db2.gz	UVEUKSMEMNIKBS-UHFFFAOYSA-N	-1	0	470.956	6.406	10	0		JKAERM
O=C([O-])[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)cc1	ZINC000003594408	562927309	/nfs/dbraw/zinc/92/73/09/562927309.db2.gz	FHXRYAIHDBTIAR-NRFANRHFSA-N	-1	0	472.766	5.441	10	0		JKAERM
CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](C)C(=O)[O-])CC[C@@H]1C	ZINC000003914275	562929713	/nfs/dbraw/zinc/92/97/13/562929713.db2.gz	HSZFOQSMGNAIJM-HXLIROMVSA-N	-1	0	465.634	6.213	10	0		JKAERM
CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@H](C(=O)[O-])O3)ccc(C(C)=O)c1O	ZINC000011676975	562957363	/nfs/dbraw/zinc/95/73/63/562957363.db2.gz	FGGYJWZYDAROFF-XMMPIXPASA-N	-1	0	498.572	5.156	10	0	in-man	JKAERM
CCCc1cc(Cn2c(CC)nc3c2nc(C)cc3C)cc(CCC)c1O[C@@H](C(=O)[O-])c1ccccc1	ZINC000011689287	562957574	/nfs/dbraw/zinc/95/75/74/562957574.db2.gz	OOYQGDVIRBFSHS-GDLZYMKVSA-N	-1	0	499.655	6.769	10	0		JKAERM
O=C([O-])Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccccc3)c2)c(Br)c1	ZINC000014969281	563009569	/nfs/dbraw/zinc/00/95/69/563009569.db2.gz	NHYQPCDQZSMCBN-UHFFFAOYSA-N	-1	0	494.135	6.129	10	0		JKAERM
C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)[O-]	ZINC000033831325	563111065	/nfs/dbraw/zinc/11/10/65/563111065.db2.gz	ZTKZZRIVAYGFSF-YQDYMHCHSA-N	-1	0	468.678	6.931	10	0		JKAERM
CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)[O-])C[C@@H](O)[C@]3(C)CC[C@]21C	ZINC000036435563	563130161	/nfs/dbraw/zinc/13/01/61/563130161.db2.gz	JTBGJQZJEYVBJZ-OSIPASOBSA-N	-1	0	472.710	6.204	10	0	biogenic	JKAERM
Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)[O-])c1	ZINC000039040546	563136151	/nfs/dbraw/zinc/13/61/51/563136151.db2.gz	QIGYDDWEDSMCSH-UHFFFAOYSA-N	-1	0	494.551	5.070	10	0	in-vitro	JKAERM
CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@H]2C1=C[C@H](C(C)(C)O)CC[C@H]2C	ZINC000040863759	563150643	/nfs/dbraw/zinc/15/06/43/563150643.db2.gz	VUKIJLQDSQXHDI-HTBABXNNSA-N	-1	0	472.622	5.718	10	0	biogenic	JKAERM
CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC=C4[C@H]5C[C@@](C)(C(=O)[O-])C[C@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12	ZINC000087493050	569717855	/nfs/dbraw/zinc/71/78/55/569717855.db2.gz	JTBGJQZJEYVBJZ-PZHRKUFOSA-N	-1	0	472.710	6.204	10	0		JKAERM
C[C@H]1[C@H](C(=O)[O-])C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000087493094	569717928	/nfs/dbraw/zinc/71/79/28/569717928.db2.gz	QGMNTKNSMLYTKS-FDFQRVRMSA-N	-1	0	470.694	6.269	10	0		JKAERM
CC(=O)[C@]1(O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C	ZINC000087493093	569718038	/nfs/dbraw/zinc/71/80/38/569718038.db2.gz	NSQQMZRUOOXBOU-BTISQGDLSA-N	-1	0	498.748	7.049	10	0		JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@]1(C)O	ZINC000096023610	569731899	/nfs/dbraw/zinc/73/18/99/569731899.db2.gz	FBFIXJZBTJKFHW-YMRXGCIXSA-N	-1	0	486.693	5.383	10	0	biogenic	JKAERM
CC(C)(C)OC(=O)CCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000098045469	569749933	/nfs/dbraw/zinc/74/99/33/569749933.db2.gz	ULPCAXORIFXUMN-HSZRJFAPSA-N	-1	0	467.562	5.271	10	0		JKAERM
C[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@H]2[C@H]1C	ZINC000100060282	569752185	/nfs/dbraw/zinc/75/21/85/569752185.db2.gz	KXPRYEHMTMQBSI-PWRZPFQGSA-N	-1	0	456.711	7.378	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000038801270	569807908	/nfs/dbraw/zinc/80/79/08/569807908.db2.gz	AQUHIKXTCOSRFY-YAMUFALGSA-N	-1	0	452.679	7.528	10	0	biogenic	JKAERM
O=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Cl)cc(Cl)c1	ZINC000039014112	569809097	/nfs/dbraw/zinc/80/90/97/569809097.db2.gz	BEKZHTVXEZMGPB-QFIPXVFZSA-N	-1	0	456.325	6.048	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1	ZINC000038944039	569809159	/nfs/dbraw/zinc/80/91/59/569809159.db2.gz	RWNHLTKFBKYDOJ-FCWFJRHESA-N	-1	0	488.709	5.177	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	ZINC000038944037	569809162	/nfs/dbraw/zinc/80/91/62/569809162.db2.gz	RWNHLTKFBKYDOJ-ZKBPKFGXSA-N	-1	0	488.709	5.177	10	0		JKAERM
Cc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1Br	ZINC000218608592	569883471	/nfs/dbraw/zinc/88/34/71/569883471.db2.gz	XZCMKBXYFMMCKG-QFIPXVFZSA-N	-1	0	466.331	5.422	10	0		JKAERM
C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccccc1Br	ZINC000226773064	570038475	/nfs/dbraw/zinc/03/84/75/570038475.db2.gz	PWFJIIFWTFKLAC-XMMPIXPASA-N	-1	0	466.331	5.288	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1cccc(Br)c1	ZINC000226780698	570038578	/nfs/dbraw/zinc/03/85/78/570038578.db2.gz	XKQLYTGWNRMQOM-QFIPXVFZSA-N	-1	0	466.331	5.456	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1ccc(C(F)(F)F)cc1	ZINC000226780361	570038626	/nfs/dbraw/zinc/03/86/26/570038626.db2.gz	OWJSDYOIWIPBTH-QFIPXVFZSA-N	-1	0	455.432	5.712	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)[O-])c1ccc(Br)s1	ZINC000226779143	570038627	/nfs/dbraw/zinc/03/86/27/570038627.db2.gz	RIFWOIWRTKPMQA-HXUWFJFHSA-N	-1	0	472.360	5.517	10	0		JKAERM
Cc1sc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1Br	ZINC000227901686	570040379	/nfs/dbraw/zinc/04/03/79/570040379.db2.gz	HNZBQWJKBSINLN-HXUWFJFHSA-N	-1	0	472.360	5.483	10	0		JKAERM
Cc1cc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])ccc1Br	ZINC000231712664	570046833	/nfs/dbraw/zinc/04/68/33/570046833.db2.gz	LCVSYWHNUUCHGV-JOCHJYFZSA-N	-1	0	466.331	5.422	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1	ZINC000248334863	570077864	/nfs/dbraw/zinc/07/78/64/570077864.db2.gz	MDZKJHQSJHYOHJ-CXHRXHIXSA-N	-1	0	472.710	6.204	10	0		JKAERM
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000252481703	570081647	/nfs/dbraw/zinc/08/16/47/570081647.db2.gz	CQQPILAPWXXENT-YIXMCTMLSA-N	-1	0	490.681	6.011	10	0		JKAERM
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000252481700	570081720	/nfs/dbraw/zinc/08/17/20/570081720.db2.gz	CQQPILAPWXXENT-AOWXRJLQSA-N	-1	0	490.681	6.011	10	0	biogenic	JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000252485982	570081823	/nfs/dbraw/zinc/08/18/23/570081823.db2.gz	HGNBFRRLBCNAAD-OINKTADHSA-N	-1	0	454.695	7.608	10	0	biogenic	JKAERM
CC1(C)CC[C@@]2(C(=O)[O-])CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1	ZINC000253476243	570099628	/nfs/dbraw/zinc/09/96/28/570099628.db2.gz	MIJYXULNPSFWEK-HLYVORAMSA-N	-1	0	456.711	7.234	10	0		JKAERM
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253537212	570103656	/nfs/dbraw/zinc/10/36/56/570103656.db2.gz	CQQPILAPWXXENT-HPBYVHBNSA-N	-1	0	490.681	6.011	10	0	biogenic	JKAERM
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@]5(C(=O)[O-])CC[C@]4(C)[C@]3(C)CC[C@@H]2C1(C)C	ZINC000257511789	570153991	/nfs/dbraw/zinc/15/39/91/570153991.db2.gz	PHFUCJXOLZAQNH-AQGNTUTPSA-N	-1	0	498.748	7.660	10	0	endogenous,in-man	JKAERM
C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000261492331	570169988	/nfs/dbraw/zinc/16/99/88/570169988.db2.gz	UIRXJKGUEOMVRD-HQUNXCRISA-N	-1	0	456.711	7.400	10	0		JKAERM
C/C(=C\[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)[O-]	ZINC000263616696	570173056	/nfs/dbraw/zinc/17/30/56/570173056.db2.gz	KCGICERDGWSIJO-HHLSASIOSA-N	-1	0	472.710	6.659	10	0		JKAERM
C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c(O)c(C=O)c([O-])c3[C@H](c3ccccc3)[C@H]2CC1	ZINC000263618292	570173411	/nfs/dbraw/zinc/17/34/11/570173411.db2.gz	SCJBVAONMYLOHE-DZTGCBEVSA-N	-1	0	474.597	6.725	10	0		JKAERM
O=C([O-])[C@@H](CSCc1cccc2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000301363643	570177817	/nfs/dbraw/zinc/17/78/17/570177817.db2.gz	PVOIGWVAOLKXNM-HHHXNRCGSA-N	-1	0	483.589	6.065	10	0		JKAERM
Cc1nc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)[O-])C(C)C)cs1	ZINC000380895569	570185230	/nfs/dbraw/zinc/18/52/30/570185230.db2.gz	IYVVMUQJCBEYID-QHCPKHFHSA-N	-1	0	450.560	5.312	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1csc(Br)c1	ZINC000381839971	570185386	/nfs/dbraw/zinc/18/53/86/570185386.db2.gz	SUTCTYSQFCIIPC-LJQANCHMSA-N	-1	0	458.333	5.175	10	0		JKAERM
CC(C)C[C@]1(C(=O)OC(C)(C)C)C[C@H](C(=O)[O-])[C@@H](c2cncs2)N1C(=O)OCc1ccccc1	ZINC000407987104	570185667	/nfs/dbraw/zinc/18/56/67/570185667.db2.gz	ZCIDAGLTQQARSC-JVFUWBCBSA-N	-1	0	488.606	5.054	10	0		JKAERM
C[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	ZINC000013783845	291593691	/nfs/dbraw/zinc/59/36/91/291593691.db2.gz	WCGUUGGRBIKTOS-LOEUDMCQSA-N	-1	0	456.711	7.090	10	0	biogenic,in-vitro	JKAERM
C[C@@H]1[C@@H](C)CC[C@@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12	ZINC000013783846	291597794	/nfs/dbraw/zinc/59/77/94/291597794.db2.gz	WCGUUGGRBIKTOS-XEEVBKLOSA-N	-1	0	456.711	7.090	10	0	biogenic,in-vitro	JKAERM
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)c2sccc21	ZINC000001483899	194126026	/nfs/dbraw/zinc/12/60/26/194126026.db2.gz	HAAXAFNSRADSMK-HXUWFJFHSA-N	-1	0	464.568	5.380	10	0	investigational	JKAERM
CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@H](C)OCC)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-])O[C@H](C)OCC	ZINC000033953444	520274591	/nfs/dbraw/zinc/27/45/91/520274591.db2.gz	WLQQERQCJCWANE-FQHUSEELSA-N	-1	0	498.701	5.857	10	0		JKAERM
Cc1ccccc1C(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)CCC(=O)[O-])c(C)c1	ZINC000077319553	525064267	/nfs/dbraw/zinc/06/42/67/525064267.db2.gz	PRTSBHBGYFDAAS-UHFFFAOYSA-N	-1	0	478.932	5.509	10	0	in-vitro	JKAERM
O=C([O-])c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1	ZINC000044460259	526339542	/nfs/dbraw/zinc/33/95/42/526339542.db2.gz	QZJRNGXHRQJBJH-UHFFFAOYSA-N	-1	0	462.336	6.752	10	0	in-vitro	JKAERM
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000001619901	553980755	/nfs/dbraw/zinc/98/07/55/553980755.db2.gz	BHYOQNUELFTYRT-XWEJYCMRSA-N	-1	0	466.728	7.216	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1	ZINC000002527622	554232597	/nfs/dbraw/zinc/23/25/97/554232597.db2.gz	YZEMVMPFMBPCHY-OAQYLSRUSA-N	-1	0	452.304	5.114	10	0		JKAERM
COc1cc2c(cc1OC)[C@H](CC(=O)[O-])N(C(=O)OCC1c3ccccc3-c3ccccc31)CC2	ZINC000002578579	554237613	/nfs/dbraw/zinc/23/76/13/554237613.db2.gz	OSTITRHEABWXNN-DEOSSOPVSA-N	-1	0	473.525	5.027	10	0		JKAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2C1=C[C@H](C(C)(C)O)CC[C@@H]2C	ZINC000256233374	574422274	/nfs/dbraw/zinc/42/22/74/574422274.db2.gz	VUKIJLQDSQXHDI-PTYIHLCJSA-N	-1	0	472.622	5.718	10	0	endogenous,in-man	JKAERM
COc1ccc([C@H](NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)[O-])c2ccccc2)cc1	ZINC000020248170	555742843	/nfs/dbraw/zinc/74/28/43/555742843.db2.gz	LMENWWDCUHNVPE-HXUWFJFHSA-N	-1	0	499.177	6.526	10	0		JKAERM
CCOc1cc(/C=C2/SC(=S)N([C@H](CC)C(=O)[O-])C2=O)ccc1OCc1ccccc1Cl	ZINC000026771475	556261212	/nfs/dbraw/zinc/26/12/12/556261212.db2.gz	VWLYNOSOZYYQTM-XNHPLOEXSA-N	-1	0	492.018	5.382	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1	ZINC000059587038	560082830	/nfs/dbraw/zinc/08/28/30/560082830.db2.gz	RWNHLTKFBKYDOJ-SJASCNIZSA-N	-1	0	488.709	5.177	10	0	biogenic,in-vitro	JKAERM
COc1c(N)c(O)c(CC=C(C)C)c(-c2coc3cc([O-])cc(O)c3c2=O)c1CC=C(C)C	ZINC000000899895	560179460	/nfs/dbraw/zinc/17/94/60/560179460.db2.gz	FZVQFYVMVHEMPU-UHFFFAOYSA-N	-1	0	451.519	5.185	10	0	in-vitro	JKAERM
CCCCSc1c2cc(C(C)C)ccc2n(Cc2ccc(Cl)cc2)c1CC(C)(C)C(=O)[O-]	ZINC000013519518	560218427	/nfs/dbraw/zinc/21/84/27/560218427.db2.gz	VFMGWQLOCZBFCK-UHFFFAOYSA-N	-1	0	472.094	8.012	10	0	in-vitro	JKAERM
CC(OC(=O)c1ccc(Cc2c([O-])c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F	ZINC000013985547	563005375	/nfs/dbraw/zinc/00/53/75/563005375.db2.gz	QFLNTQDOVCLQKW-UHFFFAOYSA-N	-1	0	460.326	5.130	10	0	investigational	JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000014980269	563011074	/nfs/dbraw/zinc/01/10/74/563011074.db2.gz	MDZKJHQSJHYOHJ-KRGADYIYSA-N	-1	0	472.710	6.204	10	0	biogenic,in-vivo	JKAERM
CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)[O-])CC1	ZINC000032062227	563109434	/nfs/dbraw/zinc/10/94/34/563109434.db2.gz	RGZSSKBTFGNUCG-VNTGHVHSSA-N	-1	0	456.711	7.234	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@H]3C(C)(C)[C@@H](O)CC[C@@]43C)[C@H]2C1	ZINC000038147426	563131798	/nfs/dbraw/zinc/13/17/98/563131798.db2.gz	KLHSKTMVSOWVLD-WTWRSAFGSA-N	-1	0	472.710	6.204	10	0		JKAERM
CCN(CCC12CC3CC(CC(C3)C1)C2)c1ncc(NC(=O)c2ccccc2F)cc1C(=O)[O-]	ZINC000065331085	569675101	/nfs/dbraw/zinc/67/51/01/569675101.db2.gz	JIFICCREHMGSIM-UHFFFAOYSA-N	-1	0	465.569	5.604	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000070455528	569695245	/nfs/dbraw/zinc/69/52/45/569695245.db2.gz	SNZQBBATMLGADX-DRIRCSDJSA-N	-1	0	468.678	6.499	10	0	biogenic	JKAERM
C[C@H]1[C@H](C(=O)[O-])C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	ZINC000087493097	569718014	/nfs/dbraw/zinc/71/80/14/569718014.db2.gz	QGMNTKNSMLYTKS-FRPUJRJTSA-N	-1	0	470.694	6.269	10	0		JKAERM
CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C3=CC[C@H]4C(C)(C)C(=O)[C@]3(CC[C@@]21C)[C@@]4(C)CC(=O)[O-]	ZINC000096023603	569731889	/nfs/dbraw/zinc/73/18/89/569731889.db2.gz	WPCBXRKYKJHHMS-ALFWALAGSA-N	-1	0	454.695	7.298	10	0	biogenic	JKAERM
CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@@](C)(O)[C@@H]2[C@@H]3[C@H](CC[C@]21C)C3(C)C	ZINC000096023828	569731955	/nfs/dbraw/zinc/73/19/55/569731955.db2.gz	HWFSHYBHNVCQPE-XRTAJGAOSA-N	-1	0	472.622	5.408	10	0	biogenic	JKAERM
COc1cc2c(cc1OC)[C@@H](CC(=O)[O-])N(C(=O)OCC1c3ccccc3-c3ccccc31)CC2	ZINC000044546644	569838744	/nfs/dbraw/zinc/83/87/44/569838744.db2.gz	OSTITRHEABWXNN-XMMPIXPASA-N	-1	0	473.525	5.027	10	0		JKAERM
Cc1noc(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)c1NC(=O)O[C@@H](C)c1ccccc1	ZINC000112947151	569861404	/nfs/dbraw/zinc/86/14/04/569861404.db2.gz	GQBRZBHEPUQRPL-IBGZPJMESA-N	-1	0	482.536	6.743	10	0		JKAERM
O=C([O-])CN(Cc1ccc(C(F)(F)F)cc1)C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000137085882	569864862	/nfs/dbraw/zinc/86/48/62/569864862.db2.gz	QHIAWNFPZNMPFM-UHFFFAOYSA-N	-1	0	455.432	5.541	10	0		JKAERM
CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(CO)CC[C@]21C	ZINC000197446882	569873697	/nfs/dbraw/zinc/87/36/97/569873697.db2.gz	HVLPFRAXQYBRJO-SIBVWYKESA-N	-1	0	470.694	6.414	10	0	biogenic	JKAERM
Cc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1Br	ZINC000218608506	569883468	/nfs/dbraw/zinc/88/34/68/569883468.db2.gz	XZCMKBXYFMMCKG-JOCHJYFZSA-N	-1	0	466.331	5.422	10	0		JKAERM
C[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1cccc(C(F)(F)F)c1	ZINC000226772199	570038482	/nfs/dbraw/zinc/03/84/82/570038482.db2.gz	DNFYIGLGLWJQJC-DEOSSOPVSA-N	-1	0	455.432	5.544	10	0		JKAERM
O=C([O-])[C@@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCc2cc(Br)ccc2C1	ZINC000226772025	570038501	/nfs/dbraw/zinc/03/85/01/570038501.db2.gz	HQDHMRNSKNTKSX-AREMUKBSSA-N	-1	0	492.369	5.300	10	0		JKAERM
C[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccccc1Br	ZINC000226773058	570038506	/nfs/dbraw/zinc/03/85/06/570038506.db2.gz	PWFJIIFWTFKLAC-DEOSSOPVSA-N	-1	0	466.331	5.288	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)c(Br)c1	ZINC000226773109	570038511	/nfs/dbraw/zinc/03/85/11/570038511.db2.gz	FXAIVMJBLRXUJT-OAQYLSRUSA-N	-1	0	470.294	5.253	10	0		JKAERM
O=C([O-])[C@H](c1cc(Cl)cc(Cl)c1)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1	ZINC000226800106	570038615	/nfs/dbraw/zinc/03/86/15/570038615.db2.gz	VRAFTHZPRNRWJK-DEOSSOPVSA-N	-1	0	482.363	6.533	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@](C)(C(=O)[O-])c1ccc(Cl)c(Cl)c1	ZINC000226779874	570038640	/nfs/dbraw/zinc/03/86/40/570038640.db2.gz	RYPCZFGJKIHLII-VWLOTQADSA-N	-1	0	470.352	6.174	10	0		JKAERM
Cc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c(Br)c1	ZINC000229517197	570040634	/nfs/dbraw/zinc/04/06/34/570040634.db2.gz	DRWFZNKVUPWPOK-QFIPXVFZSA-N	-1	0	466.331	5.422	10	0		JKAERM
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000252481701	570081666	/nfs/dbraw/zinc/08/16/66/570081666.db2.gz	CQQPILAPWXXENT-QJSKATNBSA-N	-1	0	490.681	6.011	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000252485983	570081878	/nfs/dbraw/zinc/08/18/78/570081878.db2.gz	HGNBFRRLBCNAAD-SFFPJESQSA-N	-1	0	454.695	7.608	10	0	biogenic	JKAERM
O=C([O-])CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1	ZINC000253179013	570095109	/nfs/dbraw/zinc/09/51/09/570095109.db2.gz	AMUPTKBJNJQQCF-HSZRJFAPSA-N	-1	0	470.352	6.438	10	0		JKAERM
CC1(C)CC[C@@]2(C(=O)[O-])CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]2C1	ZINC000253476244	570099540	/nfs/dbraw/zinc/09/95/40/570099540.db2.gz	MIJYXULNPSFWEK-SRIOHSTBSA-N	-1	0	456.711	7.234	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(=O)[O-]	ZINC000257410709	570153970	/nfs/dbraw/zinc/15/39/70/570153970.db2.gz	DWCFHOUXQVUBOS-XGPCGTRVSA-N	-1	0	458.727	7.480	10	0	endogenous,in-man	JKAERM
C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)[O-]	ZINC000257410707	570154021	/nfs/dbraw/zinc/15/40/21/570154021.db2.gz	DWCFHOUXQVUBOS-GXIPQBCUSA-N	-1	0	458.727	7.480	10	0	endogenous,in-man	JKAERM
C[C@H](CC/C=C(\CO)C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000263615419	570172821	/nfs/dbraw/zinc/17/28/21/570172821.db2.gz	CGZHRZISOPUXOT-VETZGRJXSA-N	-1	0	472.710	6.660	10	0		JKAERM
O=C([O-])[C@H](CSCc1cccc2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000301363644	570178015	/nfs/dbraw/zinc/17/80/15/570178015.db2.gz	PVOIGWVAOLKXNM-MHZLTWQESA-N	-1	0	483.589	6.065	10	0		JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	ZINC000253589779	571855059	/nfs/dbraw/zinc/85/50/59/571855059.db2.gz	MUCRYNWJQNHDJH-QMBZZMBHSA-N	-1	0	454.695	7.298	10	0	endogenous,in-man	JKAERM
C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000049126285	290664301	/nfs/dbraw/zinc/66/43/01/290664301.db2.gz	AQUHIKXTCOSRFY-GOEVOFJGSA-N	-1	0	452.679	7.528	10	0	biogenic	JKAERM
CC(=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C)C(=O)[O-]	ZINC000042889105	290664697	/nfs/dbraw/zinc/66/46/97/290664697.db2.gz	PJYWFBGSJPGTAM-ACKRQZOBSA-N	-1	0	468.678	6.621	10	0	biogenic	JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-]	ZINC000087493038	290664958	/nfs/dbraw/zinc/66/49/58/290664958.db2.gz	UIRXJKGUEOMVRD-PVAVVFOBSA-N	-1	0	456.711	7.400	10	0	biogenic	JKAERM
O=C([O-])[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1cccc(Br)c1	ZINC000095749335	129921739	/nfs/dbraw/zinc/92/17/39/129921739.db2.gz	IQFHREHXLCBMGE-KRWDZBQOSA-N	-1	0	480.358	5.231	10	0		JKAERM
O=C([O-])[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(Cl)cc1Cl	ZINC000095750550	129921750	/nfs/dbraw/zinc/92/17/50/129921750.db2.gz	ALVXBSMVLRYCLH-INIZCTEOSA-N	-1	0	470.352	5.775	10	0		JKAERM
O=C([O-])[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1cccc(Br)c1	ZINC000095749336	129921758	/nfs/dbraw/zinc/92/17/58/129921758.db2.gz	IQFHREHXLCBMGE-QGZVFWFLSA-N	-1	0	480.358	5.231	10	0		JKAERM
O=C([O-])[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(Cl)cc1Cl	ZINC000095750552	129921763	/nfs/dbraw/zinc/92/17/63/129921763.db2.gz	ALVXBSMVLRYCLH-MRXNPFEDSA-N	-1	0	470.352	5.775	10	0		JKAERM
O=C([O-])[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1cccc(Cl)c1Cl	ZINC000095750542	129921818	/nfs/dbraw/zinc/92/18/18/129921818.db2.gz	ZANBNMRUVUWFON-INIZCTEOSA-N	-1	0	470.352	5.775	10	0		JKAERM
CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O[C@@H]2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)[O-]	ZINC000065748823	519916770	/nfs/dbraw/zinc/91/67/70/519916770.db2.gz	KPXLSWFJVXGWOV-ISQLDUATSA-N	-1	0	474.585	5.703	10	0	in-vitro	JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1	ZINC000038944043	520412776	/nfs/dbraw/zinc/41/27/76/520412776.db2.gz	RWNHLTKFBKYDOJ-KJCRXMKWSA-N	-1	0	488.709	5.177	10	0		JKAERM
C[C@@H]1[C@@H](C)CC[C@@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]12	ZINC000044459652	525651300	/nfs/dbraw/zinc/65/13/00/525651300.db2.gz	JXSVIVRDWWRQRT-DZVKREQKSA-N	-1	0	488.709	5.033	10	0	in-man	JKAERM
C[C@@H]1[C@]23CO[C@@]1(O)CC[C@H]2[C@]1(C)CC[C@@]2(C)[C@@H]4C[C@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]2(C)[C@H]1CC3	ZINC000042887783	525715546	/nfs/dbraw/zinc/71/55/46/525715546.db2.gz	ZXENWDWQTWYUGY-UUZWCOCASA-N	-1	0	472.710	6.652	10	0	biogenic,in-vitro	JKAERM
CC(C)(C)OC(=O)NCCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000096331772	534881511	/nfs/dbraw/zinc/88/15/11/534881511.db2.gz	CLFMIWUWBOOJLY-HSZRJFAPSA-N	-1	0	482.577	5.063	10	0		JKAERM
C[C@@H](Oc1cccc(Cl)c1)c1nc(-c2ccc([N-]S(=O)(=O)c3cccs3)cc2)no1	ZINC000021702595	525942338	/nfs/dbraw/zinc/94/23/38/525942338.db2.gz	YLEHRZBNEIKFDN-CYBMUJFWSA-N	-1	0	461.952	5.392	10	0		JKAERM
C[C@H](Oc1cccc(Cl)c1)c1nc(-c2ccc([N-]S(=O)(=O)c3cccs3)cc2)no1	ZINC000021702599	525947269	/nfs/dbraw/zinc/94/72/69/525947269.db2.gz	YLEHRZBNEIKFDN-ZDUSSCGKSA-N	-1	0	461.952	5.392	10	0		JKAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@H](C)C2=C[C@@H](C(C)(C)O)CC[C@@]21C	ZINC000256235041	574422278	/nfs/dbraw/zinc/42/22/78/574422278.db2.gz	XJNGQIYBMXBCRU-GXTGXJPQSA-N	-1	0	472.622	5.718	10	0	endogenous,in-man	JKAERM
Cc1c(CCOc2ccc(C(=O)[O-])cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1	ZINC000013678386	555569481	/nfs/dbraw/zinc/56/94/81/555569481.db2.gz	WCJGWNYPOLQBKZ-UHFFFAOYSA-N	-1	0	496.006	7.561	10	0		JKAERM
CCCCOc1ccc2c(c1)Oc1cc(O[P@@](=O)([O-])OC)ccc1[C@]21OC(=O)c2ccccc21	ZINC000022062730	555868339	/nfs/dbraw/zinc/86/83/39/555868339.db2.gz	GWWJRRTUWNPCPO-RUZDIDTESA-N	-1	0	482.425	5.559	10	0	in-vitro	JKAERM
CCOc1cc(/C=C2/SC(=S)N([C@@H](CC)C(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1	ZINC000026771476	556261141	/nfs/dbraw/zinc/26/11/41/556261141.db2.gz	UYRKJHBGJXLWOM-RONKMWSCSA-N	-1	0	492.018	5.382	10	0		JKAERM
CC(C)=CCC[C@@H](C(=O)[O-])[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3	ZINC000028640509	556338756	/nfs/dbraw/zinc/33/87/56/556338756.db2.gz	FIWGZIBLJWZUEA-NFOHWCJDSA-N	-1	0	498.748	8.115	10	0	biogenic	JKAERM
CC1(C)[C@@H]2CCC3=C(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]34C)[C@@]2(C)CC[C@@H]1O	ZINC000032024272	556412878	/nfs/dbraw/zinc/41/28/78/556412878.db2.gz	BHVJSLPLFOAMEV-FPLINDMSSA-N	-1	0	456.711	7.378	10	0	biogenic,in-vitro	JKAERM
CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@@]4(C)CC3=CC[C@@H]12	ZINC000032296315	556434304	/nfs/dbraw/zinc/43/43/04/556434304.db2.gz	RGIWJHUJDHZDIN-PMVHANJISA-N	-1	0	472.710	6.204	10	0	biogenic	JKAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C	ZINC000514287827	560035901	/nfs/dbraw/zinc/03/59/01/560035901.db2.gz	JXSVIVRDWWRQRT-NUVWVGOFSA-N	-1	0	488.709	5.033	10	0	biogenic	JKAERM
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000144462562	560045166	/nfs/dbraw/zinc/04/51/66/560045166.db2.gz	NBGQZFQREPIKMG-NBSIUTIPSA-N	-1	0	456.711	7.090	10	0		JKAERM
C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2cc([O-])cc(O)c2c(=O)c1C	ZINC000001532465	560181879	/nfs/dbraw/zinc/18/18/79/560181879.db2.gz	BPELVOOPJCBAGM-GEJNJBTGSA-N	-1	0	470.606	5.826	10	0	in-vitro	JKAERM
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C	ZINC000003978424	560192558	/nfs/dbraw/zinc/19/25/58/560192558.db2.gz	RIXNFYQZWDGQAE-KKWOQVSHSA-N	-1	0	498.748	7.804	10	0	in-vitro	JKAERM
CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)[O-])c3CCCCC)c2c(=O)o1	ZINC000001650233	562922358	/nfs/dbraw/zinc/92/23/58/562922358.db2.gz	BRRNOCJIAXDCCX-UHFFFAOYSA-N	-1	0	470.518	5.866	10	0		JKAERM
C[C@H](CCCCCCCCCCCCc1ccc(I)cc1)CC(=O)[O-]	ZINC000004654847	562933601	/nfs/dbraw/zinc/93/36/01/562933601.db2.gz	NPCIWINHUDIWAV-LJQANCHMSA-N	-1	0	458.424	7.236	10	0	investigational	JKAERM
COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)[O-])cc3)C2=O)ccc1OCc1ccccc1	ZINC000026920341	563037369	/nfs/dbraw/zinc/03/73/69/563037369.db2.gz	MEHYTLVEAKJZIG-UCQKPKSFSA-N	-1	0	475.522	5.209	10	0		JKAERM
CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NCc3cc4ccccc4o3)cc2)cc1)C(=O)[O-]	ZINC000028463614	563064814	/nfs/dbraw/zinc/06/48/14/563064814.db2.gz	IXVZBDKTAIRGPK-VWLOTQADSA-N	-1	0	478.570	5.099	10	0		JKAERM
O=C([O-])C[C@@H]1CCn2c3cc(F)cc(Br)c3c(Sc3ccc(Cl)cc3)c21	ZINC000029055111	563093448	/nfs/dbraw/zinc/09/34/48/563093448.db2.gz	ZYZUAFGFTOEVCF-JTQLQIEISA-N	-1	0	454.748	6.310	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	ZINC000036020279	563121848	/nfs/dbraw/zinc/12/18/48/563121848.db2.gz	YKOPWPOFWMYZJZ-RQDPUMMDSA-N	-1	0	472.710	6.204	10	0		JKAERM
C[C@@H]1CC[C@]2(C)CC[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000036088382	563121939	/nfs/dbraw/zinc/12/19/39/563121939.db2.gz	RXVRYAUOTRSYDU-XGZOTURZSA-N	-1	0	456.711	7.090	10	0	in-vivo	JKAERM
CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)[O-])C[C@H](O)[C@]3(C)CC[C@]21C	ZINC000040420330	563141281	/nfs/dbraw/zinc/14/12/81/563141281.db2.gz	JTBGJQZJEYVBJZ-SXKKXCELSA-N	-1	0	472.710	6.204	10	0	biogenic,in-vitro	JKAERM
COc1ccc(-c2nc(Sc3cccc([C@@H](C)C(=O)[O-])c3)sc2-c2ccc(OC)cc2)cc1	ZINC000049033078	563198120	/nfs/dbraw/zinc/19/81/20/563198120.db2.gz	ZSFPEKCUUMNHFE-MRXNPFEDSA-N	-1	0	477.607	6.834	10	0		JKAERM
CCN(CCC12CC3CC(CC(C3)C1)C2)c1ncc(NC(=O)c2cccc(Cl)c2)cc1C(=O)[O-]	ZINC000065331087	569675010	/nfs/dbraw/zinc/67/50/10/569675010.db2.gz	KGVWAMUAQNYUPX-UHFFFAOYSA-N	-1	0	482.024	6.118	10	0		JKAERM
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(=O)[O-]	ZINC000070455536	569695230	/nfs/dbraw/zinc/69/52/30/569695230.db2.gz	ZTKZZRIVAYGFSF-HPKICGITSA-N	-1	0	468.678	6.931	10	0	biogenic	JKAERM
C[C@H]1[C@H](C(=O)[O-])C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000087493095	569718031	/nfs/dbraw/zinc/71/80/31/569718031.db2.gz	QGMNTKNSMLYTKS-NZBZVKQNSA-N	-1	0	470.694	6.269	10	0		JKAERM
O=C([O-])c1cc(N(C(=O)Nc2ccccc2)c2ccccc2)c2c(Cl)cc(Cl)cc2n1	ZINC000095496327	569725340	/nfs/dbraw/zinc/72/53/40/569725340.db2.gz	SIEMVJREKJFVCG-UHFFFAOYSA-N	-1	0	452.297	6.610	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=C2C1)C=C[C@H]1[C@@]3(C)CC[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]12C	ZINC000038992944	569809099	/nfs/dbraw/zinc/80/90/99/569809099.db2.gz	YOLIZCATBHWOBV-JZQYXDLISA-N	-1	0	470.694	6.125	10	0	biogenic	JKAERM
O=C([O-])[C@@H](Cc1sccc1Br)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000044320608	569838782	/nfs/dbraw/zinc/83/87/82/569838782.db2.gz	NCESHFLJYLXTLF-LJQANCHMSA-N	-1	0	472.360	5.045	10	0		JKAERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000149569217	569867912	/nfs/dbraw/zinc/86/79/12/569867912.db2.gz	MIJYXULNPSFWEK-OTFSFDRMSA-N	-1	0	456.711	7.234	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1F	ZINC000226772844	570038449	/nfs/dbraw/zinc/03/84/49/570038449.db2.gz	PDFFMAUSDJJIGO-OAQYLSRUSA-N	-1	0	470.294	5.253	10	0		JKAERM
COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1Br	ZINC000226772963	570038485	/nfs/dbraw/zinc/03/84/85/570038485.db2.gz	RLDHGIXBVDVARN-JOCHJYFZSA-N	-1	0	482.330	5.122	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1cccc(Cl)c1Cl	ZINC000226778507	570038489	/nfs/dbraw/zinc/03/84/89/570038489.db2.gz	MUUFCMWYKZQEMA-QFIPXVFZSA-N	-1	0	456.325	6.000	10	0		JKAERM
C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1cccc(C(F)(F)F)c1	ZINC000226772203	570038493	/nfs/dbraw/zinc/03/84/93/570038493.db2.gz	DNFYIGLGLWJQJC-XMMPIXPASA-N	-1	0	455.432	5.544	10	0		JKAERM
CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1	ZINC000226787165	570038595	/nfs/dbraw/zinc/03/85/95/570038595.db2.gz	IZXLZBBBLPLQCA-QHCPKHFHSA-N	-1	0	470.352	6.390	10	0		JKAERM
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)[O-])c1ccccc1OC(F)F	ZINC000226780640	570038643	/nfs/dbraw/zinc/03/86/43/570038643.db2.gz	SYZXPEDNPOJZFZ-QFIPXVFZSA-N	-1	0	453.441	5.295	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1Br	ZINC000236445795	570046915	/nfs/dbraw/zinc/04/69/15/570046915.db2.gz	RXXCDUXXRRQMNP-OAQYLSRUSA-N	-1	0	470.294	5.253	10	0		JKAERM
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@@]5(C(=O)[O-])CC[C@]4(C)[C@]3(C)CC[C@@H]2C1(C)C	ZINC000257511791	570153939	/nfs/dbraw/zinc/15/39/39/570153939.db2.gz	PHFUCJXOLZAQNH-NCGGSMJSSA-N	-1	0	498.748	7.660	10	0	endogenous,in-man	JKAERM
C[C@@H](CC/C=C(\CO)C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	ZINC000263615417	570172796	/nfs/dbraw/zinc/17/27/96/570172796.db2.gz	CGZHRZISOPUXOT-CTEUGHLPSA-N	-1	0	472.710	6.660	10	0		JKAERM
CC(C)[C@H](C(=O)[O-])N(Cc1ccccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000309575243	570178866	/nfs/dbraw/zinc/17/88/66/570178866.db2.gz	JAIBGUYSXRVUMQ-RUZDIDTESA-N	-1	0	463.961	6.200	10	0		JKAERM
COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c(Br)c1	ZINC000309961656	570178867	/nfs/dbraw/zinc/17/88/67/570178867.db2.gz	ZNPNOUBPLGYSEQ-JOCHJYFZSA-N	-1	0	482.330	5.122	10	0		JKAERM
CC(C)[C@H](C(=O)[O-])N(Cc1cccc(Cl)c1)C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000380886521	570185235	/nfs/dbraw/zinc/18/52/35/570185235.db2.gz	QEFXPFTYAVHOEQ-RUZDIDTESA-N	-1	0	463.961	6.200	10	0		JKAERM
Cc1nc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)[O-])C(C)C)cs1	ZINC000380895549	570185237	/nfs/dbraw/zinc/18/52/37/570185237.db2.gz	IYVVMUQJCBEYID-HSZRJFAPSA-N	-1	0	450.560	5.312	10	0		JKAERM
CC(C)[C@@H](C(=O)[O-])N(Cc1cccc(Cl)c1)C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000380886532	570185249	/nfs/dbraw/zinc/18/52/49/570185249.db2.gz	QEFXPFTYAVHOEQ-VWLOTQADSA-N	-1	0	463.961	6.200	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(F)c1Br	ZINC000382676498	570185380	/nfs/dbraw/zinc/18/53/80/570185380.db2.gz	YXKHIHKAIAEJCV-OAQYLSRUSA-N	-1	0	470.294	5.253	10	0		JKAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Br)c1F	ZINC000394936181	570185490	/nfs/dbraw/zinc/18/54/90/570185490.db2.gz	LLNDUACELBFBHI-NRFANRHFSA-N	-1	0	470.294	5.253	10	0		JKAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Br)c1F	ZINC000394936182	570185570	/nfs/dbraw/zinc/18/55/70/570185570.db2.gz	LLNDUACELBFBHI-OAQYLSRUSA-N	-1	0	470.294	5.253	10	0		JKAERM
CC(C)=CCC[C@H](C(=O)[O-])[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3	ZINC000004097718	574412217	/nfs/dbraw/zinc/41/22/17/574412217.db2.gz	NBSBUIQBEPROBM-IMJUUJEHSA-N	-1	0	456.711	7.544	10	0	endogenous,in-man	JKAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@]1(C)CC[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]2(C)O)C1(C)C	ZINC000067913185	574415408	/nfs/dbraw/zinc/41/54/08/574415408.db2.gz	IBLPTYJTKWQCDX-DXMDCILUSA-N	-1	0	472.622	5.408	10	0	endogenous,in-man	JKAERM