smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H](C)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000000568826	563866375	/nfs/dbraw/zinc/86/63/75/563866375.db2.gz	UIULIUQXDGTJLY-JZOCJUILSA-N	-1	0	322.235	5.963	40	30		DKEBRM
CC[C@H](C)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000000568828	563866282	/nfs/dbraw/zinc/86/62/82/563866282.db2.gz	UIULIUQXDGTJLY-KKBVUKDESA-N	-1	0	322.235	5.963	40	30		DKEBRM
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000000968003	563874395	/nfs/dbraw/zinc/87/43/95/563874395.db2.gz	NIKHGUQULKYIGE-XPWCJWLUSA-N	-1	0	302.458	5.040	40	30		DKEBRM
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@]3(C)C(=O)[O-])[C@H]2CC1	ZINC000000968436	180838230	/nfs/dbraw/zinc/83/82/30/180838230.db2.gz	MHVJRKBZMUDEEV-ZRSLWSEBSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000001578373	563874524	/nfs/dbraw/zinc/87/45/24/563874524.db2.gz	NIKHGUQULKYIGE-ANOHPKFUSA-N	-1	0	302.458	5.040	40	30		DKEBRM
C=C1CC[C@H]2[C@@](C)(C(=O)[O-])CCC[C@@]2(C)[C@@H]1CCc1ccoc1	ZINC000001588886	560182819	/nfs/dbraw/zinc/18/28/19/560182819.db2.gz	ZQHJXKYYELWEOK-JYBIWHBTSA-N	-1	0	316.441	5.076	40	30	biogenic,in-vitro	DKEBRM
CCCCCCCCCCC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000001663847	519981407	/nfs/dbraw/zinc/98/14/07/519981407.db2.gz	PVDYBQBCUNWZOB-UHFFFAOYSA-N	-1	0	314.425	5.409	40	30		DKEBRM
C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@]3(C)C(=O)[O-])[C@H]2CC1	ZINC000001693501	563620886	/nfs/dbraw/zinc/62/08/86/563620886.db2.gz	MHVJRKBZMUDEEV-MSJBJCGKSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
CCCCCCC(=O)/C=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000002024972	331468605	/nfs/dbraw/zinc/46/86/05/331468605.db2.gz	ZGQITKOUYBAHEN-BQYQJAHWSA-N	-1	0	301.213	5.252	40	30		DKEBRM
CCCCC/C=C/C/C=C/C/C=C/CC#CCCCC(=O)[O-]	ZINC000002539241	563593509	/nfs/dbraw/zinc/59/35/09/563593509.db2.gz	GIOQWSLKUVKKAO-YHTMAJSVSA-N	-1	0	302.458	5.664	40	30	in-vitro	DKEBRM
CCCCCCCCC#CCC#CCCCCCCC(=O)[O-]	ZINC000002558188	563309172	/nfs/dbraw/zinc/30/91/72/563309172.db2.gz	AJBBHZDIKZCZAI-UHFFFAOYSA-N	-1	0	304.474	5.559	40	30	in-vitro	DKEBRM
CCCCC/C=C/C=C1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-]	ZINC000002569543	180935818	/nfs/dbraw/zinc/93/58/18/180935818.db2.gz	LDOCIRJMPUHXRM-YUJGFSRTSA-N	-1	0	318.457	5.230	40	30	in-vitro	DKEBRM
CC(C)(C)c1ccc(O)c(/N=C/C=C/c2cccc([N+](=O)[O-])c2)c1	ZINC000002837377	563940957	/nfs/dbraw/zinc/94/09/57/563940957.db2.gz	KXPIBGVOQIDPKZ-YVUBOPQPSA-N	-1	0	324.380	5.014	40	30		DKEBRM
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@]3(C)C(=O)[O-])[C@@H]2CC1	ZINC000003197743	180991213	/nfs/dbraw/zinc/99/12/13/180991213.db2.gz	MHVJRKBZMUDEEV-AFKBCAQJSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
CCCCCCCCCCOc1c(/C=N/[O-])cccc1OC	ZINC000003205110	563942756	/nfs/dbraw/zinc/94/27/56/563942756.db2.gz	KCMFWMOKMXDNCO-XDJHFCHBSA-N	-1	0	307.434	5.023	40	30		DKEBRM
C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1CCc1ccoc1	ZINC000003881834	181052454	/nfs/dbraw/zinc/05/24/54/181052454.db2.gz	ZQHJXKYYELWEOK-CUDHKJQZSA-N	-1	0	316.441	5.076	40	30	biogenic	DKEBRM
C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1CCc1ccoc1	ZINC000003881835	181052478	/nfs/dbraw/zinc/05/24/78/181052478.db2.gz	ZQHJXKYYELWEOK-XEYPJELSSA-N	-1	0	316.441	5.076	40	30	biogenic	DKEBRM
C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@@H]2CC1	ZINC000003947547	181058621	/nfs/dbraw/zinc/05/86/21/181058621.db2.gz	MHVJRKBZMUDEEV-SCQOQHIRSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@@H]2CC1	ZINC000003947548	181059066	/nfs/dbraw/zinc/05/90/66/181059066.db2.gz	MHVJRKBZMUDEEV-YKXHTNLXSA-N	-1	0	302.458	5.206	40	30		DKEBRM
C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1	ZINC000003947549	181058877	/nfs/dbraw/zinc/05/88/77/181058877.db2.gz	MHVJRKBZMUDEEV-KRFUXDQASA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1	ZINC000003947550	181058677	/nfs/dbraw/zinc/05/86/77/181058677.db2.gz	MHVJRKBZMUDEEV-APQLOABGSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
CCCCCCc1ccc(/C=N/c2ccc(C(=O)[O-])cc2)cc1	ZINC000004281079	181092107	/nfs/dbraw/zinc/09/21/07/181092107.db2.gz	ATFXQIHWPYVFIQ-RCCKNPSSSA-N	-1	0	309.409	5.258	40	30		DKEBRM
CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]	ZINC000004629855	181130850	/nfs/dbraw/zinc/13/08/50/181130850.db2.gz	YGJTUEISKATQSM-USWFWKISSA-N	-1	0	318.457	5.396	40	30	endogenous,in-man	DKEBRM
CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)[O-]	ZINC000004655377	181132876	/nfs/dbraw/zinc/13/28/76/181132876.db2.gz	MEASLHGILYBXFO-XTDASVJISA-N	-1	0	318.457	5.396	40	30	endogenous,in-man	DKEBRM
C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]32C)C1	ZINC000004962950	181179430	/nfs/dbraw/zinc/17/94/30/181179430.db2.gz	MXYATHGRPJZBNA-YKXHTNLXSA-N	-1	0	302.458	5.206	40	30	in-man	DKEBRM
C=C[C@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)C1	ZINC000004962952	181179968	/nfs/dbraw/zinc/17/99/68/181179968.db2.gz	MXYATHGRPJZBNA-APQLOABGSA-N	-1	0	302.458	5.206	40	30	in-man	DKEBRM
CC(C)(C)C1CCC(N=Nc2ccc(Cl)c(C(=O)[O-])c2)CC1	ZINC000005417185	181240903	/nfs/dbraw/zinc/24/09/03/181240903.db2.gz	GWOBOAIBVZGJPH-UHFFFAOYSA-N	-1	0	322.836	5.042	40	30		DKEBRM
CCCCC/C=N/c1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl	ZINC000005417791	181241647	/nfs/dbraw/zinc/24/16/47/181241647.db2.gz	LXWNNVZGRWYJAX-OMCISZLKSA-N	-1	0	323.607	5.023	40	30		DKEBRM
CCCCC/C=C/C/C=C/C/C=C\CC#CCCCC(=O)[O-]	ZINC000005510387	181251148	/nfs/dbraw/zinc/25/11/48/181251148.db2.gz	GIOQWSLKUVKKAO-RNCOHGIQSA-N	-1	0	302.458	5.664	40	30	in-vitro	DKEBRM
C=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000005575126	181258901	/nfs/dbraw/zinc/25/89/01/181258901.db2.gz	MHVJRKBZMUDEEV-ZJXIFLPPSA-N	-1	0	302.458	5.206	40	30		DKEBRM
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000005707329	181274557	/nfs/dbraw/zinc/27/45/57/181274557.db2.gz	NIKHGUQULKYIGE-QWFGBESBSA-N	-1	0	302.458	5.040	40	30	biogenic,in-vitro	DKEBRM
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000005707330	181274755	/nfs/dbraw/zinc/27/47/55/181274755.db2.gz	NIKHGUQULKYIGE-JADWYGHVSA-N	-1	0	302.458	5.040	40	30		DKEBRM
CC(C)SC(=S)[N-]c1cc(C(F)(F)F)ccc1Cl	ZINC000005732969	181278834	/nfs/dbraw/zinc/27/88/34/181278834.db2.gz	VOBWPZBIITUYOB-UHFFFAOYSA-N	-1	0	313.797	5.418	40	30		DKEBRM
CCCCCCC=CC(=O)C=CC=CC/C=C\CCCC(=O)[O-]	ZINC000005978028	181302905	/nfs/dbraw/zinc/30/29/05/181302905.db2.gz	GURBRQGDZZKITB-DHZRKZNJSA-N	-1	0	318.457	5.396	40	30	in-vitro	DKEBRM
CC(C)CCC[C@@H](C)CCC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000006186888	181318319	/nfs/dbraw/zinc/31/83/19/181318319.db2.gz	AUEPTGRKQVFNMP-CQSZACIVSA-N	-1	0	314.425	5.120	40	30		DKEBRM
CC(C)CCC[C@H](C)CCC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000006186889	181318443	/nfs/dbraw/zinc/31/84/43/181318443.db2.gz	AUEPTGRKQVFNMP-AWEZNQCLSA-N	-1	0	314.425	5.120	40	30		DKEBRM
Cc1ccc([N-]C(=S)SCc2ccc(Cl)cc2)cc1C	ZINC000006488086	525965738	/nfs/dbraw/zinc/96/57/38/525965738.db2.gz	IBWUQKSHLHMAQE-UHFFFAOYSA-N	-1	0	321.898	5.808	40	30		DKEBRM
COc1ccc(CSC(=S)[N-]c2ccc(C)c(C)c2)cc1	ZINC000006488088	524121975	/nfs/dbraw/zinc/12/19/75/524121975.db2.gz	KESFAWNJALUPAF-UHFFFAOYSA-N	-1	0	317.479	5.163	40	30		DKEBRM
[O-]c1c(Cl)cc(Cl)cc1/C=N/C12CC3CC(CC(C3)C1)C2	ZINC000006505214	181346431	/nfs/dbraw/zinc/34/64/31/181346431.db2.gz	KXGNRPYQGFXSPD-AWQFTUOYSA-N	-1	0	324.251	5.087	40	30		DKEBRM
CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)[O-]	ZINC000008217525	563345389	/nfs/dbraw/zinc/34/53/89/563345389.db2.gz	WGJJROVFWIXTPA-OALUTQOASA-N	-1	0	310.522	6.579	40	30	in-vitro	DKEBRM
Cc1c(Cl)cccc1/N=C/c1cc(Cl)c([O-])c(Cl)c1	ZINC000008277739	563922269	/nfs/dbraw/zinc/92/22/69/563922269.db2.gz	OJCZMUUOICKDEA-CNHKJKLMSA-N	-1	0	314.599	5.411	40	30		DKEBRM
CCCCCCCC/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)[O-]	ZINC000008860436	563350841	/nfs/dbraw/zinc/35/08/41/563350841.db2.gz	LSADDRSUZRRBAN-VFCFMWGNSA-N	-1	0	322.489	5.412	40	30	in-vitro	DKEBRM
CCCCCCCC/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)[O-]	ZINC000008860437	563927471	/nfs/dbraw/zinc/92/74/71/563927471.db2.gz	LSADDRSUZRRBAN-FDSUASFTSA-N	-1	0	322.489	5.412	40	30	in-vitro	DKEBRM
CCCCCC(=O)/C=C/C=C/C/C=C\C/C=C\CCCC(=O)[O-]	ZINC000013516736	519921250	/nfs/dbraw/zinc/92/12/50/519921250.db2.gz	YGJTUEISKATQSM-PMCVYWRXSA-N	-1	0	318.457	5.396	40	30		DKEBRM
CCCCC/C=C/C/C=C\C/C=C\CC#CCCCC(=O)[O-]	ZINC000013526683	181857924	/nfs/dbraw/zinc/85/79/24/181857924.db2.gz	GIOQWSLKUVKKAO-SAAUORLLSA-N	-1	0	302.458	5.664	40	30	in-vitro	DKEBRM
C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000013977939	257233673	/nfs/dbraw/zinc/23/36/73/257233673.db2.gz	MHVJRKBZMUDEEV-OMZCVMJRSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@H]2CC1	ZINC000013977943	257233660	/nfs/dbraw/zinc/23/36/60/257233660.db2.gz	MHVJRKBZMUDEEV-HHUCQEJWSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
CCCCCCC=CC(=O)C=CC=CC/C=C\CCCC(=O)[O-]	ZINC000014953043	563404389	/nfs/dbraw/zinc/40/43/89/563404389.db2.gz	GURBRQGDZZKITB-VXBMJZGYSA-N	-1	0	318.457	5.396	40	30	endogenous,in-man	DKEBRM
CCCCC/C=C\C/C=C\C/C=C\C=C/C(=O)CCCC(=O)[O-]	ZINC000014953128	181978121	/nfs/dbraw/zinc/97/81/21/181978121.db2.gz	MEASLHGILYBXFO-KDSVWZCMSA-N	-1	0	318.457	5.396	40	30	in-vitro	DKEBRM
CCCCCCC(=O)/C=C\c1cc(Cl)cc(Cl)c1[O-]	ZINC000017107672	519948542	/nfs/dbraw/zinc/94/85/42/519948542.db2.gz	ZGQITKOUYBAHEN-FPLPWBNLSA-N	-1	0	301.213	5.252	40	30		DKEBRM
Cc1ccc(C(C)C)c(O)c1/N=C\c1c(O)ccc2ccccc21	ZINC000017312091	182082979	/nfs/dbraw/zinc/08/29/79/182082979.db2.gz	VYPINFIJXBLHRG-UUYOSTAYSA-N	-1	0	319.404	5.433	40	30		DKEBRM
CC(Cc1ccccc1/C(=N/O)c1ccccc1)=C(Cl)Cl	ZINC000017313613	182082883	/nfs/dbraw/zinc/08/28/83/182082883.db2.gz	RHFSVMJSUCQSNH-CAPFRKAQSA-N	-1	0	320.219	5.165	40	30		DKEBRM
CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)[O-]	ZINC000026579518	563425809	/nfs/dbraw/zinc/42/58/09/563425809.db2.gz	QZCMHXPXGACWLJ-QWAPPMFBSA-N	-1	0	322.489	5.844	40	30	in-vitro	DKEBRM
CCCCC/C=C/C=C1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-]	ZINC000027639049	519916371	/nfs/dbraw/zinc/91/63/71/519916371.db2.gz	BHHHGDAJJMEHST-NBIYZLHXSA-N	-1	0	316.441	5.006	40	30	in-vitro	DKEBRM
CCCCC/C=C/C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC(=O)[O-]	ZINC000027644600	519916602	/nfs/dbraw/zinc/91/66/02/519916602.db2.gz	VHRUMKCAEVRUBK-RCWINWELSA-N	-1	0	316.441	5.006	40	30		DKEBRM
C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@]3(C)C(=O)[O-])[C@@H]2CC1	ZINC000031155947	560090660	/nfs/dbraw/zinc/09/06/60/560090660.db2.gz	MHVJRKBZMUDEEV-BDUQCRIQSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
C=C1CC[C@@H]2[C@@](C)(C(=O)[O-])CCC[C@@]2(C)[C@@H]1CCc1ccoc1	ZINC000031165836	518662560	/nfs/dbraw/zinc/66/25/60/518662560.db2.gz	ZQHJXKYYELWEOK-UMGGQSCQSA-N	-1	0	316.441	5.076	40	30	biogenic,in-vitro	DKEBRM
C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]23C)C1	ZINC000032090360	563945365	/nfs/dbraw/zinc/94/53/65/563945365.db2.gz	TVHDZSRRHQKNEZ-IMWRDGPWSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
C=C[C@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]23C)C1	ZINC000032090364	519305020	/nfs/dbraw/zinc/30/50/20/519305020.db2.gz	TVHDZSRRHQKNEZ-XTDQBWQRSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
CCCCCCCC/C=C/C/C=C\C/C=C\CCCC(=O)[O-]	ZINC000032822144	519967961	/nfs/dbraw/zinc/96/79/61/519967961.db2.gz	UNSRRHDPHVZAHH-SLWLPBBHSA-N	-1	0	306.490	6.441	40	30		DKEBRM
CCCCCCCC/C=C/C/C=C/C/C=C\CCCC(=O)[O-]	ZINC000032822147	519967979	/nfs/dbraw/zinc/96/79/79/519967979.db2.gz	UNSRRHDPHVZAHH-YDGTZJKXSA-N	-1	0	306.490	6.441	40	30		DKEBRM
CCCCCCCCCCCCCCC[C@@H](O)CC(=O)[O-]	ZINC000032838993	563443552	/nfs/dbraw/zinc/44/35/52/563443552.db2.gz	POMQYTSPMKEQNB-QGZVFWFLSA-N	-1	0	300.483	5.303	40	30	endogenous,in-man	DKEBRM
CCCCCCCCCCCCCCC[C@H](O)CC(=O)[O-]	ZINC000032838995	182670759	/nfs/dbraw/zinc/67/07/59/182670759.db2.gz	POMQYTSPMKEQNB-KRWDZBQOSA-N	-1	0	300.483	5.303	40	30	in-vitro	DKEBRM
CCCCCC(=O)/C=C/C=C/C/C=C/C/C=C/CCCC(=O)[O-]	ZINC000033838764	519921155	/nfs/dbraw/zinc/92/11/55/519921155.db2.gz	YGJTUEISKATQSM-NLORQXDXSA-N	-1	0	318.457	5.396	40	30		DKEBRM
CCCCC/C=C/C/C=C/C/C=C/C=C/C(=O)CCCC(=O)[O-]	ZINC000033838799	563857604	/nfs/dbraw/zinc/85/76/04/563857604.db2.gz	MEASLHGILYBXFO-SSTLJLGOSA-N	-1	0	318.457	5.396	40	30	in-vitro	DKEBRM
CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C/CCCC(=O)[O-]	ZINC000033938135	519916490	/nfs/dbraw/zinc/91/64/90/519916490.db2.gz	VHRUMKCAEVRUBK-IMTKWVLRSA-N	-1	0	316.441	5.006	40	30	in-vivo	DKEBRM
C=C[C@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)C1	ZINC000034256163	563770369	/nfs/dbraw/zinc/77/03/69/563770369.db2.gz	TVHDZSRRHQKNEZ-RDWNTVFTSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
C=C[C@]1(C)CC=C2[C@@H](CC[C@@H]3[C@@]2(C)CCC[C@]3(C)C(=O)[O-])C1	ZINC000034256165	182731734	/nfs/dbraw/zinc/73/17/34/182731734.db2.gz	TVHDZSRRHQKNEZ-UKWWORSXSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
C=C[C@]1(C)CC=C2[C@@H](CC[C@H]3[C@@](C)(C(=O)[O-])CCC[C@]23C)C1	ZINC000034256167	182731511	/nfs/dbraw/zinc/73/15/11/182731511.db2.gz	TVHDZSRRHQKNEZ-CGKHISLQSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000035455651	563335413	/nfs/dbraw/zinc/33/54/13/563335413.db2.gz	NIKHGUQULKYIGE-VBQNUUEISA-N	-1	0	302.458	5.040	40	30	biogenic,in-vitro	DKEBRM
CCCCCCc1ccc(/N=C/c2ccc(C(=O)[O-])cc2)cc1	ZINC000035585996	520135781	/nfs/dbraw/zinc/13/57/81/520135781.db2.gz	VZZBLEXSNLQLSV-RCCKNPSSSA-N	-1	0	309.409	5.258	40	30		DKEBRM
CCCCC/C=C/C=C1\C(=O)C=C[C@@H]1C/C=C/CCCC(=O)[O-]	ZINC000038139032	563460166	/nfs/dbraw/zinc/46/01/66/563460166.db2.gz	VHRUMKCAEVRUBK-XOVNXQNQSA-N	-1	0	316.441	5.006	40	30	in-vivo	DKEBRM
CCCCCCCCCCOc1ccc(/C=C/C(=O)[O-])cc1	ZINC000043411711	332271196	/nfs/dbraw/zinc/27/11/96/332271196.db2.gz	PCRCYHGEBPWDTJ-NTCAYCPXSA-N	-1	0	304.430	5.304	40	30		DKEBRM
C=C[C@]1(C)C=C2CC[C@@H]3[C@@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000043769424	183385100	/nfs/dbraw/zinc/38/51/00/183385100.db2.gz	MHVJRKBZMUDEEV-JVJLKXRTSA-N	-1	0	302.458	5.206	40	30		DKEBRM
C=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000043769425	183385258	/nfs/dbraw/zinc/38/52/58/183385258.db2.gz	MHVJRKBZMUDEEV-PPLKHSGQSA-N	-1	0	302.458	5.206	40	30		DKEBRM
CCCCCCCCCSCCCCCCCC(=O)[O-]	ZINC000044118576	183395092	/nfs/dbraw/zinc/39/50/92/183395092.db2.gz	IYDVFMFKIKZKEK-UHFFFAOYSA-N	-1	0	302.524	5.895	40	30	in-vitro	DKEBRM
CCCCCCCCOP(=O)([O-])OCCCCCCCC	ZINC000058631779	184125454	/nfs/dbraw/zinc/12/54/54/184125454.db2.gz	HTDKEJXHILZNPP-UHFFFAOYSA-N	-1	0	322.426	5.841	40	30	in-vitro	DKEBRM
CCCCCCCCCCCCc1ccc(CC(=O)[O-])cc1	ZINC000059026569	184133674	/nfs/dbraw/zinc/13/36/74/184133674.db2.gz	LDOGKHRANPKWOG-UHFFFAOYSA-N	-1	0	304.474	5.777	40	30		DKEBRM
CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)[O-]	ZINC000059026886	184134009	/nfs/dbraw/zinc/13/40/09/184134009.db2.gz	SBHCLVQMTBWHCD-METXMMQOSA-N	-1	0	302.458	5.993	40	30		DKEBRM
Cc1ccc(/N=C/c2ccc(-c3ccc(C)c(C(=O)[O-])c3)o2)cc1	ZINC000059105149	257217342	/nfs/dbraw/zinc/21/73/42/257217342.db2.gz	VHTJDHJEBCQEPA-CIAFOILYSA-N	-1	0	319.360	5.012	40	30		DKEBRM
CCCCCCCCCCCCOc1cccc(C(=O)[O-])c1	ZINC000059109435	257217300	/nfs/dbraw/zinc/21/73/00/257217300.db2.gz	MFQXYQQDNYLLIT-UHFFFAOYSA-N	-1	0	306.446	5.685	40	30		DKEBRM
[S-]c1ccccc1/N=C/c1cccn1-c1ccc(Cl)cc1	ZINC000059302007	563771585	/nfs/dbraw/zinc/77/15/85/563771585.db2.gz	FXMJISGBLAGXST-XDHOZWIPSA-N	-1	0	312.825	5.170	40	30		DKEBRM
CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)[O-]	ZINC000059816999	184140920	/nfs/dbraw/zinc/14/09/20/184140920.db2.gz	UNSRRHDPHVZAHH-WYTUUNCASA-N	-1	0	306.490	6.441	40	30		DKEBRM
CCCCCCC=CC(=O)C=CC=CC/C=C/CCCC(=O)[O-]	ZINC000060027330	184143211	/nfs/dbraw/zinc/14/32/11/184143211.db2.gz	GURBRQGDZZKITB-GIZKKEBHSA-N	-1	0	318.457	5.396	40	30	in-vitro	DKEBRM
CCCCCCCCCC/C=C\CCCCCCCC(=O)[O-]	ZINC000064622623	184301782	/nfs/dbraw/zinc/30/17/82/184301782.db2.gz	LQJBNNIYVWPHFW-QXMHVHEDSA-N	-1	0	310.522	6.889	40	30	in-man	DKEBRM
CCCCC/C=C\C=C1\C(=O)CC[C@@H]1C/C=C\CCCC(=O)[O-]	ZINC000064858029	184304766	/nfs/dbraw/zinc/30/47/66/184304766.db2.gz	AFBJLDUEEOOVHL-WKELIDJCSA-N	-1	0	318.457	5.230	40	30	in-vitro	DKEBRM
C/C(=C\CCC(C)C)C(=O)CC[C@@H](C)CCC[C@@H](C)CC(=O)[O-]	ZINC000071404724	331922256	/nfs/dbraw/zinc/92/22/56/331922256.db2.gz	MIWRWJAQQDMVLP-JMDKGTDFSA-N	-1	0	324.505	5.635	40	30		DKEBRM
C/C(=C\CCC(C)C)C(=O)CC[C@@H](C)CCC[C@H](C)CC(=O)[O-]	ZINC000071404728	331922099	/nfs/dbraw/zinc/92/20/99/331922099.db2.gz	MIWRWJAQQDMVLP-FBYAIYFHSA-N	-1	0	324.505	5.635	40	30		DKEBRM
C/C(=C\CCC(C)C)C(=O)CC[C@H](C)CCC[C@H](C)CC(=O)[O-]	ZINC000071404731	331922093	/nfs/dbraw/zinc/92/20/93/331922093.db2.gz	MIWRWJAQQDMVLP-BEJYRLFGSA-N	-1	0	324.505	5.635	40	30		DKEBRM
C=C(C)CCC(=O)/C(C)=C\CC[C@@H](C)CCC[C@H](C)CC(=O)[O-]	ZINC000071404737	331922177	/nfs/dbraw/zinc/92/21/77/331922177.db2.gz	HHDBQNPREWFNEL-IXEVEIBJSA-N	-1	0	322.489	5.556	40	30		DKEBRM
C=C(C)CCC(=O)/C(C)=C\CC[C@H](C)CCC[C@H](C)CC(=O)[O-]	ZINC000071404739	331922102	/nfs/dbraw/zinc/92/21/02/331922102.db2.gz	HHDBQNPREWFNEL-TVBBGXBXSA-N	-1	0	322.489	5.556	40	30		DKEBRM
CCCCCCCC[C@H]1CCC[C@H]1CCCCCCC(=O)[O-]	ZINC000071755780	520048087	/nfs/dbraw/zinc/04/80/87/520048087.db2.gz	WGJJROVFWIXTPA-RBUKOAKNSA-N	-1	0	310.522	6.579	40	30		DKEBRM
CCCCCCCC/C=C\CCCCCC[C@](C)(O)C(=O)[O-]	ZINC000072399944	191150418	/nfs/dbraw/zinc/15/04/18/191150418.db2.gz	MMHLDKHVLCVJPB-GDWUOILNSA-N	-1	0	312.494	5.469	40	30	in-vitro	DKEBRM
CCCCCCCC/C=C\CCCCCC[C@@](C)(O)C(=O)[O-]	ZINC000072399945	191150989	/nfs/dbraw/zinc/15/09/89/191150989.db2.gz	MMHLDKHVLCVJPB-OEIFXAAASA-N	-1	0	312.494	5.469	40	30	in-vitro	DKEBRM
CCCCCCCC/C=C\CCCC/C=C\CCCC(=O)[O-]	ZINC000077292027	191688175	/nfs/dbraw/zinc/68/81/75/191688175.db2.gz	RCYNQXHBZULXMM-GJWNNSPJSA-N	-1	0	308.506	6.665	40	30	in-vitro	DKEBRM
CCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)[O-]	ZINC000085636985	520008005	/nfs/dbraw/zinc/00/80/05/520008005.db2.gz	SLQVVNFTCYVCPB-INIZCTEOSA-N	-1	0	324.461	5.014	40	30		DKEBRM
CCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)[O-]	ZINC000085996804	520008230	/nfs/dbraw/zinc/00/82/30/520008230.db2.gz	SLQVVNFTCYVCPB-MRXNPFEDSA-N	-1	0	324.461	5.014	40	30		DKEBRM
CCCCCC(=O)/C=C/C=C/CCCCCCCCCC(=O)[O-]	ZINC000090429520	185295814	/nfs/dbraw/zinc/29/58/14/185295814.db2.gz	QZCMHXPXGACWLJ-XILAHJMDSA-N	-1	0	322.489	5.844	40	30		DKEBRM
CCCCCCCCCCC#CC#CCCCCCCC(=O)[O-]	ZINC000095698078	185383168	/nfs/dbraw/zinc/38/31/68/185383168.db2.gz	IQQJOZKPAQNXRX-UHFFFAOYSA-N	-1	0	318.501	5.949	40	30		DKEBRM
CCCCCCCCCCCCC#CC#CCCCC(=O)[O-]	ZINC000095698147	185383150	/nfs/dbraw/zinc/38/31/50/185383150.db2.gz	HFELYOMSJFEHGV-UHFFFAOYSA-N	-1	0	304.474	5.559	40	30		DKEBRM
CCCCCCCCC[C@@H](F)CCCCCCCC(=O)[O-]	ZINC000095740475	185383949	/nfs/dbraw/zinc/38/39/49/185383949.db2.gz	STWMKAZSEXEEPU-QGZVFWFLSA-N	-1	0	302.474	6.281	40	30		DKEBRM
CCCCC/C=C/C=C1C=CC(=O)[C@H]1C/C=C\CCCC(=O)[O-]	ZINC000100013080	563544636	/nfs/dbraw/zinc/54/46/36/563544636.db2.gz	BHHHGDAJJMEHST-OBJVHIDUSA-N	-1	0	316.441	5.006	40	30	in-vitro	DKEBRM
CCCCCCCCCCCCCCCCC#CC#CC(=O)[O-]	ZINC000100022481	563545085	/nfs/dbraw/zinc/54/50/85/563545085.db2.gz	FDAZNVBNBCCNHU-UHFFFAOYSA-N	-1	0	318.501	5.949	40	30		DKEBRM
Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(Cl)c(Cl)c1	ZINC000100249798	563589050	/nfs/dbraw/zinc/58/90/50/563589050.db2.gz	FIGFHWWHVKRICL-AWQFTUOYSA-N	-1	0	322.235	5.881	40	30		DKEBRM
CCCCCCCCC[C@H](F)CCCCCCCC(=O)[O-]	ZINC000100300718	563549476	/nfs/dbraw/zinc/54/94/76/563549476.db2.gz	STWMKAZSEXEEPU-KRWDZBQOSA-N	-1	0	302.474	6.281	40	30		DKEBRM
CCCCCCCCCCCCCCCC/N=C(\C)C(=O)[O-]	ZINC000100306195	193797962	/nfs/dbraw/zinc/79/79/62/193797962.db2.gz	XNFPVYOZNUXUKI-CZIZESTLSA-N	-1	0	311.510	6.013	40	30		DKEBRM
CCCCCCCCCCCCCCCC/N=C(/C)C(=O)[O-]	ZINC000100306196	563549362	/nfs/dbraw/zinc/54/93/62/563549362.db2.gz	XNFPVYOZNUXUKI-ZZEZOPTASA-N	-1	0	311.510	6.013	40	30		DKEBRM
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-]	ZINC000100311904	257121313	/nfs/dbraw/zinc/12/13/13/257121313.db2.gz	CAZKHBNCZSWFFM-UHFFFAOYSA-N	-1	0	320.429	5.072	40	30		DKEBRM
CCCCCCCSCCCCCCCCCCC(=O)[O-]	ZINC000100314308	193798758	/nfs/dbraw/zinc/79/87/58/193798758.db2.gz	GWMMWBRENKLPJQ-UHFFFAOYSA-N	-1	0	316.551	6.286	40	30		DKEBRM
CCCCCCCCCCCCCCc1ccc(C(=O)[O-])o1	ZINC000100362917	257232229	/nfs/dbraw/zinc/23/22/29/257232229.db2.gz	SUSJYCWIBFENFN-UHFFFAOYSA-N	-1	0	308.462	6.221	40	30		DKEBRM
CCCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-]	ZINC000100500457	563551368	/nfs/dbraw/zinc/55/13/68/563551368.db2.gz	FLKIUXBOVUVEJZ-MURFETPASA-N	-1	0	308.506	6.665	40	30		DKEBRM
C/C(=C\CCC(C)C)C(=O)CC[C@H](C)CCC[C@@H](C)CC(=O)[O-]	ZINC000100500649	563551447	/nfs/dbraw/zinc/55/14/47/563551447.db2.gz	MIWRWJAQQDMVLP-RHUDWFJBSA-N	-1	0	324.505	5.635	40	30		DKEBRM
C=C(C)CCC(=O)/C(C)=C\CC[C@@H](C)CCC[C@@H](C)CC(=O)[O-]	ZINC000100500672	563551430	/nfs/dbraw/zinc/55/14/30/563551430.db2.gz	HHDBQNPREWFNEL-CJJLDCHQSA-N	-1	0	322.489	5.556	40	30		DKEBRM
C=C(C)CCC(=O)/C(C)=C\CC[C@H](C)CCC[C@@H](C)CC(=O)[O-]	ZINC000100500676	563551467	/nfs/dbraw/zinc/55/14/67/563551467.db2.gz	HHDBQNPREWFNEL-KOJPMJJUSA-N	-1	0	322.489	5.556	40	30		DKEBRM
CCCCCC/C=C/CCCCCCCCCCCC(=O)[O-]	ZINC000100507738	193800426	/nfs/dbraw/zinc/80/04/26/193800426.db2.gz	URXZXNYJPAJJOQ-BQYQJAHWSA-N	-1	0	310.522	6.889	40	30		DKEBRM
CCCCCCCCCCCCc1ccc(C(=O)/C=N\[O-])cc1	ZINC000100924933	563554235	/nfs/dbraw/zinc/55/42/35/563554235.db2.gz	OIOYVXNLOUYMEY-FXBPSFAMSA-N	-1	0	317.473	5.793	40	30		DKEBRM
CCCCCCCCCCCCOc1ccc(C(=O)[O-])c(O)c1	ZINC000100926010	563554145	/nfs/dbraw/zinc/55/41/45/563554145.db2.gz	QPOOMDFMBUZOQS-UHFFFAOYSA-N	-1	0	322.445	5.390	40	30		DKEBRM
CCCCCCCCCCc1ccc(C(/C=N/O)=N\[O-])cc1	ZINC000100931333	563554207	/nfs/dbraw/zinc/55/42/07/563554207.db2.gz	QHWVWJPPJNIOID-SAPQGIEZSA-N	-1	0	304.434	5.008	40	30		DKEBRM
CCCCCCCCCCC(=N\O)/C(=N/[O-])c1ccc(C)cc1	ZINC000100932730	563554663	/nfs/dbraw/zinc/55/46/63/563554663.db2.gz	NLHPJYZAWZXOGC-FRCMOREXSA-N	-1	0	318.461	5.534	40	30		DKEBRM
CCCCCCCCCCc1ccc(C(=N/[O-])/C(C)=N\O)cc1	ZINC000100934038	563554727	/nfs/dbraw/zinc/55/47/27/563554727.db2.gz	YPJXRCDTVNWBNR-SSZLYDSASA-N	-1	0	318.461	5.398	40	30		DKEBRM
CCCCCCCC/C=C/C/C=C/C=C/[C@H](O)CCCC(=O)[O-]	ZINC000103689585	563561143	/nfs/dbraw/zinc/56/11/43/563561143.db2.gz	LSADDRSUZRRBAN-ZFXBIWRCSA-N	-1	0	322.489	5.412	40	30		DKEBRM
CCCCCCCCCCCCCCCC[C@@H](C#N)C(=O)[O-]	ZINC000104052647	563561834	/nfs/dbraw/zinc/56/18/34/563561834.db2.gz	AHZRNZSJQJDAQP-SFHVURJKSA-N	-1	0	309.494	6.082	40	30		DKEBRM
CCCCCCCCCCCCCCCC[C@H](C#N)C(=O)[O-]	ZINC000104052652	563562067	/nfs/dbraw/zinc/56/20/67/563562067.db2.gz	AHZRNZSJQJDAQP-GOSISDBHSA-N	-1	0	309.494	6.082	40	30		DKEBRM
CCCCCCCCCCCCSC(=O)CCC(=O)[O-]	ZINC000104263403	256578983	/nfs/dbraw/zinc/57/89/83/256578983.db2.gz	HUDBIJHHONYPSD-UHFFFAOYSA-N	-1	0	302.480	5.032	40	30		DKEBRM
CCCCCCCC/C=C\C/C=C/C=C\[C@H](O)CCCC(=O)[O-]	ZINC000105369591	563924640	/nfs/dbraw/zinc/92/46/40/563924640.db2.gz	LSADDRSUZRRBAN-FGRHZMAXSA-N	-1	0	322.489	5.412	40	30		DKEBRM
CCCCCCCC/C=C/C/C=C/C=C\[C@H](O)CCCC(=O)[O-]	ZINC000105369595	563924621	/nfs/dbraw/zinc/92/46/21/563924621.db2.gz	LSADDRSUZRRBAN-BDQPAEMMSA-N	-1	0	322.489	5.412	40	30		DKEBRM
CCCCCCCCC[C@@H](C)c1ccc(S(=O)(=O)[O-])cc1	ZINC000137258446	563924694	/nfs/dbraw/zinc/92/46/94/563924694.db2.gz	WBMNOQLPFPMDME-OAHLLOKOSA-N	-1	0	312.475	5.178	40	30		DKEBRM
CCCCCCCCC[C@H](C)c1ccc(S(=O)(=O)[O-])cc1	ZINC000137258501	563924689	/nfs/dbraw/zinc/92/46/89/563924689.db2.gz	WBMNOQLPFPMDME-HNNXBMFYSA-N	-1	0	312.475	5.178	40	30		DKEBRM
C#CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]	ZINC000138699331	563899130	/nfs/dbraw/zinc/89/91/30/563899130.db2.gz	DTSYXKMUESYRSH-DOFZRALJSA-N	-1	0	300.442	5.440	40	30	in-vitro	DKEBRM
CCCCC/C=C/C/C=C\C/C=C/C=C/C(=O)CCCC(=O)[O-]	ZINC000150373214	563537771	/nfs/dbraw/zinc/53/77/71/563537771.db2.gz	MEASLHGILYBXFO-WQZINKENSA-N	-1	0	318.457	5.396	40	30	in-vitro	DKEBRM
CCCCCCCC/C=C/C/C=C\C/C=C/CCCC(=O)[O-]	ZINC000150373473	256587250	/nfs/dbraw/zinc/58/72/50/256587250.db2.gz	UNSRRHDPHVZAHH-NXRLWLEVSA-N	-1	0	306.490	6.441	40	30		DKEBRM
CCCCCC(=O)/C=C/C=C/C/C=C/C/C=C\CCCC(=O)[O-]	ZINC000150373531	563619649	/nfs/dbraw/zinc/61/96/49/563619649.db2.gz	YGJTUEISKATQSM-CUKHOSMWSA-N	-1	0	318.457	5.396	40	30		DKEBRM
CCCCCC(=O)/C=C/C=C/C/C=C\C/C=C/CCCC(=O)[O-]	ZINC000150373532	563619638	/nfs/dbraw/zinc/61/96/38/563619638.db2.gz	YGJTUEISKATQSM-MNYBUBRTSA-N	-1	0	318.457	5.396	40	30		DKEBRM
C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000169395560	563868128	/nfs/dbraw/zinc/86/81/28/563868128.db2.gz	MHVJRKBZMUDEEV-CJGGRQNCSA-N	-1	0	302.458	5.206	40	30		DKEBRM
C=C[C@]1(C)CC=C2[C@H](CC[C@H]3[C@@]2(C)CCC[C@]3(C)C(=O)[O-])C1	ZINC000169504802	563892711	/nfs/dbraw/zinc/89/27/11/563892711.db2.gz	TVHDZSRRHQKNEZ-FVUMXFQUSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)C1	ZINC000248339554	256609462	/nfs/dbraw/zinc/60/94/62/256609462.db2.gz	TVHDZSRRHQKNEZ-YYEFJNLCSA-N	-1	0	302.458	5.206	40	30	biogenic,in-vitro	DKEBRM
C=C1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]32C)[C@@H]1CC(=O)[O-]	ZINC000252515445	563916722	/nfs/dbraw/zinc/91/67/22/563916722.db2.gz	KBJOZJOQKIKCNS-DWMOBHETSA-N	-1	0	318.501	5.676	40	30	biogenic,in-vitro	DKEBRM
C=C1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32C)[C@@H]1CC(=O)[O-]	ZINC000252515446	202861214	/nfs/dbraw/zinc/86/12/14/202861214.db2.gz	KBJOZJOQKIKCNS-PELSAHOSSA-N	-1	0	318.501	5.676	40	30	biogenic,in-vitro	DKEBRM
C=C1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32C)[C@H]1CC(=O)[O-]	ZINC000252515447	563916665	/nfs/dbraw/zinc/91/66/65/563916665.db2.gz	KBJOZJOQKIKCNS-RMEVAOCFSA-N	-1	0	318.501	5.676	40	30	biogenic,in-vitro	DKEBRM
C=C1CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)[C@H]1CC(=O)[O-]	ZINC000252515448	202861571	/nfs/dbraw/zinc/86/15/71/202861571.db2.gz	KBJOZJOQKIKCNS-YCKPSGDRSA-N	-1	0	318.501	5.676	40	30	biogenic,in-vitro	DKEBRM
CCCCCCCC/C=C\C/C=C/C=C/[C@H](O)CCCC(=O)[O-]	ZINC000256135200	563926212	/nfs/dbraw/zinc/92/62/12/563926212.db2.gz	LSADDRSUZRRBAN-JYRSJQDASA-N	-1	0	322.489	5.412	40	30		DKEBRM
CCCCC/C=C/C/C=C/C/C=C/C=C\C(=O)CCCC(=O)[O-]	ZINC000256135387	563926139	/nfs/dbraw/zinc/92/61/39/563926139.db2.gz	MEASLHGILYBXFO-BGQHDPBISA-N	-1	0	318.457	5.396	40	30	in-vitro	DKEBRM
CCCCC/C=C/C/C=C\C/C=C/C=C\C(=O)CCCC(=O)[O-]	ZINC000256135389	563926113	/nfs/dbraw/zinc/92/61/13/563926113.db2.gz	MEASLHGILYBXFO-UFRNBBCKSA-N	-1	0	318.457	5.396	40	30	in-vitro	DKEBRM
CCCCC/C=C/C/C=C\C/C=C/CC#CCCCC(=O)[O-]	ZINC000261101156	203070443	/nfs/dbraw/zinc/07/04/43/203070443.db2.gz	GIOQWSLKUVKKAO-FATBIOMTSA-N	-1	0	302.458	5.664	40	30	in-vitro	DKEBRM
CCCCCCC=CC(=O)C=CC=CC/C=C\CCCC(=O)[O-]	ZINC000299888365	331745884	/nfs/dbraw/zinc/74/58/84/331745884.db2.gz	GURBRQGDZZKITB-YQWSQZCVSA-N	-1	0	318.457	5.396	40	30	in-vitro	DKEBRM
CCCCCCCCOc1c(Cl)cc(C(=O)[O-])cc1Cl	ZINC000408540031	257230326	/nfs/dbraw/zinc/23/03/26/257230326.db2.gz	MBNQGZFMQHNIQD-UHFFFAOYSA-N	-1	0	319.228	5.431	40	30		DKEBRM
Cc1cc(/C=N/c2ccc(Cl)c([O-])c2)c(C)n1-c1ccccc1	ZINC000408737890	257227470	/nfs/dbraw/zinc/22/74/70/257227470.db2.gz	IWJMBCOZGKJIPJ-CIAFOILYSA-N	-1	0	324.811	5.204	40	30		DKEBRM
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1C1CCCCC1	ZINC000408739940	257227501	/nfs/dbraw/zinc/22/75/01/257227501.db2.gz	GWSPRSNPDAEZFL-FYJGNVAPSA-N	-1	0	324.424	5.059	40	30		DKEBRM
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1C1CCCCC1	ZINC000408740251	257227339	/nfs/dbraw/zinc/22/73/39/257227339.db2.gz	JPLMDGSTQXNNGZ-FYJGNVAPSA-N	-1	0	324.424	5.059	40	30		DKEBRM
Cc1cc(/C=N/c2ccccc2[S-])c(C)n1-c1cccc(C)c1	ZINC000408759354	257226624	/nfs/dbraw/zinc/22/66/24/257226624.db2.gz	CPEDFQAHXHOCOT-FYJGNVAPSA-N	-1	0	320.461	5.442	40	30		DKEBRM
Cc1cc(/C=N/c2ccccc2[S-])c(C)n1-c1ccccc1	ZINC000408776157	257226905	/nfs/dbraw/zinc/22/69/05/257226905.db2.gz	MSJUYQGAKZLGSM-DEDYPNTBSA-N	-1	0	306.434	5.133	40	30		DKEBRM
Cc1cc(/C=N/c2ccccc2[S-])c(C)n1-c1ccc(F)cc1	ZINC000408784620	257226884	/nfs/dbraw/zinc/22/68/84/257226884.db2.gz	VFCZJOVLRJCICE-CIAFOILYSA-N	-1	0	324.424	5.273	40	30		DKEBRM
O=[N+]([O-])c1cc(/C=N/c2ccc(C3CCCCC3)cc2)ccc1[O-]	ZINC000408905171	257226056	/nfs/dbraw/zinc/22/60/56/257226056.db2.gz	UORAZMHIZDITLB-DEDYPNTBSA-N	-1	0	324.380	5.099	40	30		DKEBRM
Cc1ccccc1/N=C\c1ccc(-c2ccc(C(=O)[O-])cc2C)o1	ZINC000408959979	257225578	/nfs/dbraw/zinc/22/55/78/257225578.db2.gz	BKCANVZZZMVAFY-MTJSOVHGSA-N	-1	0	319.360	5.012	40	30		DKEBRM
Cc1cccc(/N=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)c1	ZINC000408962081	257225462	/nfs/dbraw/zinc/22/54/62/257225462.db2.gz	PQIVFGKJYNEFKP-MTJSOVHGSA-N	-1	0	319.360	5.012	40	30		DKEBRM
Cc1ccc(/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)cc1	ZINC000408962176	257225172	/nfs/dbraw/zinc/22/51/72/257225172.db2.gz	WYFHGVFWTVAXGL-CIAFOILYSA-N	-1	0	319.360	5.012	40	30		DKEBRM
[O-]c1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl	ZINC000409200794	257221123	/nfs/dbraw/zinc/22/11/23/257221123.db2.gz	JNIPHZZHXRSFAC-FYJGNVAPSA-N	-1	0	323.779	5.589	40	30		DKEBRM
Cc1ccc(Cl)cc1/N=C/c1cc(Cl)c([O-])c(Cl)c1	ZINC000409208219	257220709	/nfs/dbraw/zinc/22/07/09/257220709.db2.gz	ARJRZSAKVQLLOG-CNHKJKLMSA-N	-1	0	314.599	5.411	40	30		DKEBRM
Cc1ccc(/N=C/c2cc(Cl)c([O-])c(Cl)c2)cc1Cl	ZINC000409210789	257220587	/nfs/dbraw/zinc/22/05/87/257220587.db2.gz	MMSOWLYDKVVAAY-CNHKJKLMSA-N	-1	0	314.599	5.411	40	30		DKEBRM