smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1(C)[C@@H](Br)CC=C([C@H](Cl)CCl)[C@@H]1Cl	85857187	ABAYMBGWVRZKLY-VGMNWLOBSA-N	320.485	4.560	50	1	DJGF	
CCCCN(Cc1ccc(Cl)cc1)C(=O)/C=C/[C@H](C)Cl	103284886	ALSOLVCXJWBMPA-KADSFNECSA-N	314.256	4.652	50	1	DJGF	
CCCc1c(O)ccc2c1O[C@]1(CCCCC[C@H]1Cl)CC2=O	587462042	ORKSRENEJRJSHE-SJLPKXTDSA-N	322.832	4.620	50	1	DJGF	
C[C@]1(Br)C[C@](C)(C=CCl)[C@H](Cl)C[C@H]1Cl	2356734263	ZZMXIJDLZFOVMH-IMSYWVGJSA-N	320.485	4.907	50	1	DJGF	
ClC[C@H](Cl)c1nc2ccc(OCc3ccccc3)cc2[nH]1	587008978	TZEKDQAIYDCFJV-ZDUSSCGKSA-N	321.207	4.661	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC=C(C=O)CC=O	2356559863	ONWPIJATRKQYNM-VBSBHUPXSA-N	302.458	4.890	50	1	DJGF	
N#C/C(=C/c1ccccc1)c1nc2cccc(C(F)(F)F)c2[nH]1	587187993	NFTRBJRLVRCVOS-XFXZXTDPSA-N	313.282	4.646	50	1	DJGF	
CC1(C)[C@@H](Cl)C[C@@H](Br)/C(=C\CCl)[C@@H]1Cl	100916056	LYWCAYROTMXQAJ-GXKQQMQTSA-N	320.485	4.560	50	1	DJGF	
N#C/C(=C/c1ccccc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1	587187924	MABKDJNJJZNKQD-POHAHGRESA-N	315.710	4.559	50	1	DJGF	
C=C1CCCC(C)(C)[C@H]1CC[C@]1(C)CC[C@H]([C@@H](C)C(=O)O)OO1	44360279	ZZFAIQNFWFDKQO-YYAJDYIMSA-N	324.461	4.739	50	1	DJGF	
C[C@H](CCC(=O)Cl)CC(=O)c1coc2ccc(Cl)cc12	587276136	KEDKEHIJDBNVGR-SECBINFHSA-N	313.180	4.841	50	1	DJGF	
CC(C)c1ccc(/C=N\NC(=O)CCC2CCCCC2)cc1	103167763	BXDLQJJEKKTORC-ZHZULCJRSA-N	300.446	4.621	50	1	DJGF	
C/C(=C\C=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@H](C)C(=O)CC[C@H]12	238764312	IRUKOCYMTXOCLC-SPRANXDQSA-N	304.474	4.970	50	1	DJGF	
C/C1=C\C[C@H](O)/C(C=O)=C\[C@@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C	15210695	VPJVJMGXZXEERF-GBDDUDKMSA-N	302.458	4.602	50	1	DJGF	
O=C(Nc1cccc(-c2ccc(Cl)cc2)c1)C(Cl)Cl	95561701	KZTKFXKEAXTCQF-UHFFFAOYSA-N	314.599	4.749	50	1	DJGF	
O=C1C[C@]2(CCCCC[C@H]2Cl)Oc2c1ccc1c2CCCC1	587501406	SCLVRCBJWAHDEA-MJGOQNOKSA-N	318.844	4.841	50	1	DJGF	
COc1ccc(Cl)cc1C#CCc1ccc(N=C=S)cc1	587918793	JGRLCKYXOGOESG-UHFFFAOYSA-N	313.809	4.677	50	1	DJGF	
O=c1c2ccccc2n(CCCCCl)c2ccc(Cl)cc12	29037562	MJCVKGBUPQHTOP-UHFFFAOYSA-N	320.219	4.827	50	1	DJGF	
N#C/C(=C\c1ccccc1)c1nc2cccc(C(F)(F)F)c2[nH]1	587187992	NFTRBJRLVRCVOS-FMIVXFBMSA-N	313.282	4.646	50	1	DJGF	
C/C(=C/C=O)CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@H]21	238755541	DJYLWRPYQJKCDU-JUUFGKLUSA-N	318.457	4.775	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(Cl)[C@@H](C=CCl)C[C@H]1Br	2356529744	QTRXDVBEFHKZQF-JXUBOQSCSA-N	320.485	4.907	50	1	DJGF	
O=C(N/N=C/c1ccccc1Cl)Nc1cccc2ccccc12	53313318	GZBAWKIUGQOPNU-UDWIEESQSA-N	323.783	4.649	50	1	DJGF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@H]1CC[C@H]2O	2356321939	HYYXUOULPYGCRM-RUOITVIXSA-N	308.893	4.918	50	1	DJGF	
C=C1C(C)=C(C#N)C(=O)N1c1cc(C(C)(C)C)ccc1C(C)(C)C	64510789	INAZZDVFTHLBDO-UHFFFAOYSA-N	322.452	4.982	50	1	DJGF	
C[C@@]1(/C=C/Cl)C[C@@](C)(Cl)[C@H](Cl)C[C@@H]1Br	86036212	RUGBKCUWZCCZDR-UKVBZMNQSA-N	320.485	4.907	50	1	DJGF	
CC(C)(F)[C@@H](Br)c1nc2cc3ccccc3cc2[nH]1	587086639	FUANOQBPKAEJSE-ZDUSSCGKSA-N	321.193	4.900	50	1	DJGF	
Cc1c(CCCl)nc2cccc3c2c1-c1ccccc1C3=O	587104199	PWOJGZXBSSDVQV-UHFFFAOYSA-N	307.780	4.536	50	1	DJGF	
Oc1ccc(F)cc1-c1[nH]c2cccc(F)c2c1CCCl	587634173	CUPOPUHWBCMNHJ-UHFFFAOYSA-N	307.727	4.600	50	1	DJGF	
C/C(=C/C=O)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C	238742886	MGQCJMAMKIFKOH-FMPULGNRSA-N	306.490	4.905	50	1	DJGF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](Cl)CC3	587103143	FBYWDIBXKWFGHR-AWEZNQCLSA-N	305.764	4.672	50	1	DJGF	
CC[C@@H](C)[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587497697	KNXGMHZMCSUCKU-XIKOKIGWSA-N	306.833	4.554	50	1	DJGF	
C=C1C[C@H](O)[C@@H](Br)C(C)(C)[C@@]12CCC(C)=C(C)C2	2356543792	XPQMLHZRJMEVJN-SQWLQELKSA-N	313.279	4.604	50	1	DJGF	
BrCc1nc2c3ccccc3c3ccccc3c2[nH]1	586972020	CARQLRSNPOBUFV-UHFFFAOYSA-N	311.182	4.764	50	1	DJGF	
Oc1ccc(F)cc1-c1[nH]c2cc(F)ccc2c1CCCl	587635043	YULVJRDMUJGAJV-UHFFFAOYSA-N	307.727	4.600	50	1	DJGF	
CCSC1=C(C#N)[C@H](c2ccccc2)[C@@H](c2ccccc2)CN1	35229523	GDLHPTVCGOGSOG-MOPGFXCFSA-N	320.461	4.645	50	1	DJGF	
O=C(Cl)c1ccccc1C(=O)c1coc2ccc(Cl)cc12	587276774	VOEUEFOWEPPLBA-UHFFFAOYSA-N	319.143	4.696	50	1	DJGF	
C=C(C)[C@H]1CCC(=C)[C@@H](C/C=C(\C)C=O)[C@]1(C)CCC(=O)O	238763985	HMGDRTLMZZMEPT-IHRUYMOPSA-N	304.430	4.551	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c(N=C=S)c1	587915968	YDBXSKFXMFJFFM-UHFFFAOYSA-N	317.772	4.622	50	1	DJGF	
C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](OO)C[C@@H]2C(C)(C)CCC[C@]12C	2356342046	FVWMAXFFGJNFQF-RISVGRPXSA-N	322.489	4.971	50	1	DJGF	
O=C(c1ccc(OCCCl)cc1)c1cccc2ccccc12	40564818	KXOTZQCYLLTLGR-UHFFFAOYSA-N	310.780	4.688	50	1	DJGF	
N#C/C(=C\c1ccc(-c2ccco2)s1)c1nc2ccccc2[nH]1	73387150	OZBDURGJMSVBAT-ZRDIBKRKSA-N	317.373	4.949	50	1	DJGF	
CC1(C)CCC[C@]2(C)[C@@H]3CC=C(C=O)[C@H](C=O)[C@]3(C)CC[C@H]12	140228978	NPOWRDFGFIYMIY-NIMBFUQJSA-N	302.458	4.579	50	1	DJGF	
CCCCCC[C@@H](O)[C@@H](Cl)CCCCCCCC(=O)OC	2356644915	XVVQVXJXUWANIX-JKSUJKDBSA-N	320.901	4.829	50	1	DJGF	
CC(=CC=O)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C	2356487026	MGQCJMAMKIFKOH-PIKOESSRSA-N	306.490	4.905	50	1	DJGF	
CC(C)=CCC[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O	59779386	CJRSLLMDIKKFIM-VNTMZGSJSA-N	302.458	4.890	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\C=O)CC=O	253633228	GPKLPIBVWXEDDW-LISVUQNTSA-N	302.458	4.890	50	1	DJGF	
CC(C=O)=CCC[C@@H](C)CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	2356423792	KTMRENYEKLIDBV-DFYYWFRZSA-N	320.473	4.696	50	1	DJGF	
C=CCc1c(CBr)[nH]c2cc(Cl)c(F)cc12	587628741	ZANFTLHUTQXSFI-UHFFFAOYSA-N	302.574	4.584	50	1	DJGF	
N#C/C(=C(/c1ccccc1)c1ccc(O)cc1)c1ccc(O)cc1	13650263	YOIGTWYOKFROPO-QZQOTICOSA-N	313.356	4.580	50	1	DJGF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CCO	85992280	XSXWJVLHAJXGAX-OQONWLFBSA-N	304.474	4.683	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C/C=C(/C=O)CC=O	85992282	TZCSIFOYBLPUIF-MOFMOLATSA-N	302.458	4.890	50	1	DJGF	endogenous,in-man
C=C1CCC[C@@H]2[C@@](C)(C/C=C(/C=O)CC=O)[C@H](C)CC[C@@]12C	38148079	GPKLPIBVWXEDDW-HZCSMASTSA-N	302.458	4.890	50	1	DJGF	
O=[N+]([O-])c1ccc2c(CCCl)c(-c3ccc(F)cc3)[nH]c2c1	587645655	GIXZKFGILOFRRG-UHFFFAOYSA-N	318.735	4.664	50	1	DJGF	
C=C(C=O)[C@@H]1CC=C(C)CCC=C(C)CCC=C(C)[C@@H](O)C1	2356789934	DWYGBAIZBIUROL-UXHICEINSA-N	302.458	4.912	50	1	DJGF	
C/C(=C/C=O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	60076385	MGQCJMAMKIFKOH-GNHYZLFISA-N	306.490	4.905	50	1	DJGF	
CCC=C(C)C=Cc1cc(=O)cc([C@H](Cl)Br)o1	2356715355	HLBNQNIKDBJJEJ-ZDUSSCGKSA-N	317.610	4.642	50	1	DJGF	
CCC(CC)[C@]1(CCl)c2ccc(F)cc2C[C@H]2CCCN21	963102145	KGYJMZSTVSQTBM-SJLPKXTDSA-N	309.856	4.717	50	1	DJGF	
Cc1ccc2c(c1)c(CN1CCCCC1)cn2CCCCCl	1857616975	WALOOTYFCHTOHH-UHFFFAOYSA-N	318.892	4.955	50	1	DJGF	
C=CC(=C)[C@@H](C[C@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C)OO	299871185	XZRSBBFTAAKSPT-LJDSDSDDSA-N	320.473	4.748	50	1	DJGF	
O=C(NCCCl)Nc1ccc(OC2CCCCCCC2)cc1	40918032	OCGLYDBLKBUTNH-UHFFFAOYSA-N	324.852	4.539	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@H]1CC/C(C)=C/C=O	95912035	IFKXEBZUDRLRFD-KBWDWSCPSA-N	304.474	4.681	50	1	DJGF	biogenic,in-vitro
C/C1=C/CC/C(C)=C/C[C@@H](O)/C(C=O)=C\[C@@H]2[C@@H](CC1)C2(C)C	135747552	VPJVJMGXZXEERF-ZOJKHNDWSA-N	302.458	4.602	50	1	DJGF	
O=c1c2ccccc2n(CCCCCCCl)c2ccccc12	45498648	XHRWOVFJCJNDFX-UHFFFAOYSA-N	313.828	4.954	50	1	DJGF	
CCC=C[C@H](CC)C[C@@]1(CC)C=C(CC)[C@@H](CC(=O)O)OO1	2356623648	ZQUICPBUMISQIC-LESCRADOSA-N	310.434	4.659	50	1	DJGF	
C=C[C@]1(C)CC[C@H]2C(C)(C)[C@@H](Br)CC[C@@]2(C)O1	13383092	HWSCKALJGRRFMK-DDHJSBNISA-N	301.268	4.700	50	1	DJGF	biogenic
CC1(C)[C@H](Cl)C(=CCCl)[C@H](Br)C[C@H]1Cl	2356550871	LYWCAYROTMXQAJ-IWSPIJDZSA-N	320.485	4.560	50	1	DJGF	
CC(=CC=O)CC[C@@]1(C)[C@@H]2CCC=C(C(=O)O)[C@]2(C)CC[C@H]1C	2356474805	DJYLWRPYQJKCDU-VUBSUSDNSA-N	318.457	4.775	50	1	DJGF	
O[C@](/C=C/c1ccc(Cl)c(Cl)c1)(CCl)C(F)(F)F	13649247	FJYBNRNNVAFTJY-HMDXOVGESA-N	319.537	4.539	50	1	DJGF	
COc1cc2cccnc2c2nc(C)c(CCCl)c(Cl)c12	40833816	OWXSHCOTHPTTCL-UHFFFAOYSA-N	321.207	4.535	50	1	DJGF	
CCCCCC[C@@H](Cl)[C@@H](O)CCCCCCCC(=O)OC	2356564442	PBBBLLMHVZQNOV-CVEARBPZSA-N	320.901	4.829	50	1	DJGF	
C/C(=C\C=O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@H]1O[C@]12C	238765289	LSNASGQUVFPPLR-IVFAMBKISA-N	304.474	4.922	50	1	DJGF	
Fc1cccc2[nH]c(CBr)c(Cc3ccccc3)c12	587633166	ZHPXKPDBQWNRQM-UHFFFAOYSA-N	318.189	4.793	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CCC(C)=CC=O	2356567207	MKJWSVYSMLJSSF-GGPKGHCWSA-N	302.458	4.890	50	1	DJGF	
C=C(C=O)[C@@H]1CC=C(C)CCC=C(C)CCC=C(C)[C@H](O)C1	2356789936	DWYGBAIZBIUROL-WOJBJXKFSA-N	302.458	4.912	50	1	DJGF	
C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\C=O)CC=O	169308826	GPKLPIBVWXEDDW-ZEVFUIIWSA-N	302.458	4.890	50	1	DJGF	
O=C1C[C@@]2(CCCCC[C@H]2Cl)Oc2c1ccc1c2CCCC1	587501402	SCLVRCBJWAHDEA-IEBWSBKVSA-N	318.844	4.841	50	1	DJGF	
COc1ccc([C@H]2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)cc1	19912904	LKRQDKAESRBDSG-SFHVURJKSA-N	322.408	4.663	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccc(N=C=S)c(F)c1	587916296	IRLUBRPHWDWCJB-UHFFFAOYSA-N	317.772	4.622	50	1	DJGF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC(=O)O	34466561	ZAWWSYIDZKWRAI-OFWUXJPWSA-N	318.457	4.775	50	1	DJGF	
C[C@@]1(Cl)C[C@@](C)(Cl)[C@H](/C=C/Cl)C[C@@H]1Br	145906569	QTRXDVBEFHKZQF-YEBTWRFZSA-N	320.485	4.907	50	1	DJGF	
C[C@]1(Br)C[C@](C)(/C=C/Cl)[C@H](Cl)C[C@@H]1Cl	238756721	ZZMXIJDLZFOVMH-QKDZJIMASA-N	320.485	4.907	50	1	DJGF	
CCCCCC[C@H](Cl)[C@H](O)CCCCCCCC(=O)OC	238779595	PBBBLLMHVZQNOV-JKSUJKDBSA-N	320.901	4.829	50	1	DJGF	
N#CC(=Cc1ccccn1)c1nc(-c2ccc(Cl)cc2)cs1	1857623949	OTKBBNCGDJEXSS-UHFFFAOYSA-N	323.808	4.923	50	1	DJGF	
O=C(NCCCl)Nc1cccc(OC2CCCCCCC2)c1	40918033	XQNGGJYHEJJVJO-UHFFFAOYSA-N	324.852	4.539	50	1	DJGF	
C[C@]1(Br)C[C@](C)(C=CCl)[C@H](Cl)C[C@@H]1Cl	2356734265	ZZMXIJDLZFOVMH-KATARQTJSA-N	320.485	4.907	50	1	DJGF	
CC(=CC(=O)O)CC[C@@H]1C(C=O)=CC[C@H]2C(C)(C)CCC[C@@]12C	2356589163	CBCDVHFJIXYOLH-UWVAXJGDSA-N	318.457	4.775	50	1	DJGF	
CCCCCC[C@@H](Cl)[C@@H](O)CCCCCCCC(=O)O	13386209	ZVJSWTPSSQCNAZ-CABCVRRESA-N	306.874	4.740	50	1	DJGF	biogenic
C=C(C)[C@@H]1CCC(=C)[C@@H](CC=C(C)C=O)[C@@]1(C)CCC(=O)O	2356390996	HMGDRTLMZZMEPT-SCTDSRPQSA-N	304.430	4.551	50	1	DJGF	
CC(=CC=O)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C)CC[C@H]1C(=O)O	2356556485	CCRJBYFBLSIAHK-KVPLUYHFSA-N	318.457	4.775	50	1	DJGF	
Cc1cc2c(cc1C)N1C(Cl)=C3CCCCC3=C(C#N)[C@H]1N2	1648043	SVXUUVNHTAJYNR-SFHVURJKSA-N	311.816	4.720	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(\C=O)CC=O	253633226	GPKLPIBVWXEDDW-LAQXLICFSA-N	302.458	4.890	50	1	DJGF	
CC1(C)[C@H](Cl)C[C@@H](Br)/C(=C\CCl)[C@@H]1Cl	100916054	LYWCAYROTMXQAJ-IZDQUALLSA-N	320.485	4.560	50	1	DJGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@]12CC=C(C)[C@@H](O)C2	2356832870	JWWGJCYJMFMMOZ-ONSCTEFMSA-N	304.474	4.681	50	1	DJGF	
O=C1c2ccccc2-c2cc(CCCCl)nc3cccc1c23	587103341	FSOCLZCPYKSEQS-UHFFFAOYSA-N	307.780	4.618	50	1	DJGF	
CCCCCCCCCCCCSC[C@H](N)C(=O)CCl	42989519	XZNJGYIYZPDONL-HNNXBMFYSA-N	321.958	4.776	50	1	DJGF	
CCC(CC)[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587499421	STJSNKNICDUDNS-IBGZPJMESA-N	320.860	4.944	50	1	DJGF	
Cl[C@@H]1CCC[C@@]2(C1)NCCc1cccc(-c3ccccc3)c12	962674351	WGYHLIDJMBLTML-XLIONFOSSA-N	311.856	4.876	50	1	DJGF	
O=C(Cl)c1cc(-c2cccs2)nn1-c1ccc(Cl)cc1	958029591	UEPHKSVWSRFPSE-UHFFFAOYSA-N	323.204	4.633	50	1	DJGF	
Fc1cccc2[nH]c(CBr)c(Oc3ccccc3)c12	587632590	LBXDQTJYUDWVMV-UHFFFAOYSA-N	320.161	4.994	50	1	DJGF	
C[C@H]1C(c2cccs2)=CC=C(C=O)[C@@H]1c1ccc(N(C)C)cc1	40430920	HPPXEFLWKUSKGK-XOBRGWDASA-N	323.461	4.756	50	1	DJGF	
CCCCCC=CCC=C[C@H](O)CCCCCCC(=O)OO	2356719276	TZTWGGYPSZSNBQ-KRWDZBQOSA-N	312.450	4.787	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c(CCl)c1	587915361	MIFWZRUKZOKIGF-UHFFFAOYSA-N	309.167	4.626	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](C(=O)O)CC[C@]2(C)C(C)=CCC[C@@H]21	2356556488	CCRJBYFBLSIAHK-RAUXBKROSA-N	318.457	4.775	50	1	DJGF	
CC1(C)[C@H](Cl)/C(=C/CCl)[C@H](Br)C[C@H]1Cl	253645651	LYWCAYROTMXQAJ-DHNCZSJJSA-N	320.485	4.560	50	1	DJGF	
ClC[C@@H](Cl)c1nc2cccc(OCc3ccccc3)c2[nH]1	587008690	QOWTYRKSZJWKSZ-GFCCVEGCSA-N	321.207	4.661	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1O[C@]12C	2356751750	LSNASGQUVFPPLR-DAUOMPHXSA-N	304.474	4.922	50	1	DJGF	
CCCCCC=CCC=C[C@@H](O)CCCCCCC(=O)OO	2356719277	TZTWGGYPSZSNBQ-QGZVFWFLSA-N	312.450	4.787	50	1	DJGF	
CC1(C)[C@@H](Br)CC=C([C@@H](Cl)CCl)[C@@H]1Cl	103625692	ABAYMBGWVRZKLY-CIUDSAMLSA-N	320.485	4.560	50	1	DJGF	
O=C(/C=C/c1ccc(Oc2ccccc2)cc1)OCCCCl	27650930	ZTOUQTPAYTZLLV-FMIVXFBMSA-N	316.784	4.664	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@H]1CCC(C)=CC=O	2356544905	IFKXEBZUDRLRFD-XFKSJGNHSA-N	304.474	4.681	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C(C=O)CC=O	2356559861	ONWPIJATRKQYNM-NBYUQASBSA-N	302.458	4.890	50	1	DJGF	
C[C@H](Cl)/C=C/C(=O)N(Cc1ccc(Cl)cc1)C(C)(C)C	103284902	FCJZPUXPOXVIQZ-DJTWPOEFSA-N	314.256	4.651	50	1	DJGF	
CC1=CCC[C@@H]2[C@@](C)(CC/C(=C\C=O)CO)[C@H](C)CC[C@@]12C	238762460	XVPYSVWPVBKORI-WWEJOERLSA-N	304.474	4.683	50	1	DJGF	
Fc1cccc2[nH]c(CBr)c(-c3ccccc3)c12	587632639	NRANYKZTFXZJOD-UHFFFAOYSA-N	304.162	4.869	50	1	DJGF	
CCO/C(C)=C(/C#N)c1nc(-c2ccc(SC)cc2)cs1	587924805	JZCKHKVGWWMTIR-KAMYIIQDSA-N	316.451	4.823	50	1	DJGF	
C/C(=C\c1ccc(Oc2ccccc2)cc1)C(=O)OCCCl	27646372	FKCCLBZURQOLRV-BUHFOSPRSA-N	316.784	4.664	50	1	DJGF	
CC(C=C[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C)=CC=O	2356595234	YHBFRGBMNZJQNZ-RAUXBKROSA-N	304.474	4.681	50	1	DJGF	
CC(C)=CCC/C(C)=C/C/C=C(/C)[C@H](O)CBr	13379559	BMYRKAKGPSZRBG-CIKDODLPSA-N	301.268	4.771	50	1	DJGF	
Cc1ccc2c3c(cc(CCCl)nc13)-c1ccccc1C2=O	586992626	FHBZBLXFXSTWIA-UHFFFAOYSA-N	307.780	4.536	50	1	DJGF	
O=C/C=C/c1ccccc1OCc1cccc(Cl)c1Cl	40564788	PMBSWLIWUOQOLW-QPJJXVBHSA-N	307.176	4.785	50	1	DJGF	
CN(C)c1ccc([C@@H]2CC(c3cccs3)=CC=C2C=O)cc1	40977116	SMIOMZLPHMXYMR-SFHVURJKSA-N	309.434	4.510	50	1	DJGF	
O=C(c1coc2ccccc12)[C@@H](Br)c1ccccc1	587280618	NGWPTNDGPAVWOW-HNNXBMFYSA-N	315.166	4.752	50	1	DJGF	
CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CC(C=O)=C(C)[C@]2(C)CC[C@H]1C	2356677801	JIKPDGHCTOSDJA-FPWFTKFVSA-N	318.457	4.775	50	1	DJGF	
C=C[C@]1(C)CC[C@H]2C(C)(C)[C@@H](Br)CC[C@]2(C)O1	5742287	HWSCKALJGRRFMK-VIRABCJISA-N	301.268	4.700	50	1	DJGF	biogenic
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C=C(/C=O)CC=O	238759584	ONWPIJATRKQYNM-NINZOSPHSA-N	302.458	4.890	50	1	DJGF	
COc1ccc(-c2[nH]c3cc(F)ccc3c2CCCl)cc1	587633286	XWKYNLCYSRDXEB-UHFFFAOYSA-N	303.764	4.764	50	1	DJGF	
O=C(c1coc2ccccc12)[C@H](Br)c1ccccc1	587280619	NGWPTNDGPAVWOW-OAHLLOKOSA-N	315.166	4.752	50	1	DJGF	
S=C=Nc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1	28241681	WMGDNWUTSCTSMC-UHFFFAOYSA-N	313.769	4.791	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C=C(/C)C=O	238783808	QEISDWHCXPKVIH-IFFSAKGNSA-N	318.457	4.775	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1cccc(CCl)c1F	587916144	DHFZLYZZKDEBQB-UHFFFAOYSA-N	309.167	4.626	50	1	DJGF	
CC[C@H](C)O[P@@](=O)(CCCCN=C=S)O[C@H](C)CC	1772627859	NROREUDVLHPKSY-IVWMJMPLSA-N	307.396	4.693	50	1	DJGF	
CC[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)/C=C/[C@H](C)Cl	103284893	LMFCAZATYPYNRB-GWKFAAHWSA-N	314.256	4.651	50	1	DJGF	
O=C1C[C@@](CCl)(C2CCCC2)Oc2c1ccc1c2CCCC1	587499503	UCBRNNJFGPKSFX-LJQANCHMSA-N	318.844	4.698	50	1	DJGF	
N#C/C=C1\C=C(c2ccc(F)cc2)N=C2Sc3ccccc3N21	101595436	NPTQZFVINJHZGF-NTEUORMPSA-N	319.364	4.556	50	1	DJGF	
C[C@@H]1CCC[C@]2(C1)C[C@@](C)(CCOCc1ccccc1)OO2	42852027	IDCKVARGJWZJOA-QRQLOZEOSA-N	304.430	4.653	50	1	DJGF	
CN(C)/N=C1\C=C2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	195524607	QSNJRBJDHJHIHU-ALIAXSDISA-N	322.569	4.815	50	1	DJGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(CCC(C)C)CC2=O	587457708	BJRFENGDGZVAOE-SFHVURJKSA-N	324.848	4.724	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccccc1CCCCl	587901817	UYWZOZOGYVDESY-UHFFFAOYSA-N	319.231	4.920	50	1	DJGF	
CC(C)[C@@H]1CC[C@]2(C)[C@H](Br)CC[C@]3(C)O[C@]32C1	2356789258	DBYWYNHWYVAZJR-ZSAUSMIDSA-N	301.268	4.534	50	1	DJGF	
CCCCCC[C@@H](Cl)[C@H](O)CCCCCCCC(=O)O	13386207	ZVJSWTPSSQCNAZ-HUUCEWRRSA-N	306.874	4.740	50	1	DJGF	biogenic
CC(C)=CCC(=O)[C@@H](C)CCC/C(C=O)=C\CC/C(C)=C\CO	238775687	LPJGXKVYNPSGEM-VHMYEWAPSA-N	320.473	4.562	50	1	DJGF	
CC[C@H](C)[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587497696	KNXGMHZMCSUCKU-SGTLLEGYSA-N	306.833	4.554	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1cccc(CCl)c1C	587900189	NGMZSAZTUAYNID-UHFFFAOYSA-N	305.204	4.796	50	1	DJGF	
CC(C)(Cl)[C@@H](Br)CCC(=CCCl)CCl	2356581803	LAPBUZYJFWQRTR-VIFPVBQESA-N	322.501	4.952	50	1	DJGF	
COc1ccc(/C(C#N)=C/c2cc3ccccc3s2)cc1OC	169328376	MCZVFODJFYCCAX-XNTDXEJSSA-N	321.401	4.983	50	1	DJGF	
CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](C(=O)O)[C@]2(C)CC/C(C)=C\C=O	136675049	CCRJBYFBLSIAHK-QKGPRPTPSA-N	318.457	4.775	50	1	DJGF	
C=C1C(CC)=C(C#N)C(=O)N1c1cc(Cl)ccc1C(C)(C)C	64251988	YUHNZTXVYZZCPS-UHFFFAOYSA-N	314.816	4.728	50	1	DJGF	
Cc1ccc2c3c(c4c(nc13)[C@H](Cl)CC4)-c1ccccc1C2=O	586993055	KDNAIDHHPJBYPF-OAHLLOKOSA-N	319.791	4.981	50	1	DJGF	
CC(C=C[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O)=CC=O	2356595233	YHBFRGBMNZJQNZ-QGZVKYPTSA-N	304.474	4.681	50	1	DJGF	
FC(F)(F)c1cc2nc([C@H](Cl)CCl)[nH]c2cc1Cl	587008976	TVTRSUUTXVJSGQ-ZCFIWIBFSA-N	317.525	4.754	50	1	DJGF	
CC(C)(CCl)[C@@H]1c2ccsc2CCN1Cc1cccnc1	962995963	NUGNVRYRDHPCSF-INIZCTEOSA-N	320.889	4.508	50	1	DJGF	
C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@@]12CCC(C)=C(C)C2	2356543791	XPQMLHZRJMEVJN-OFQRWUPVSA-N	313.279	4.604	50	1	DJGF	
N#C/C(=C\c1ccccc1)c1nc2ccc(C(F)(F)F)cc2[nH]1	587186945	BDOGKPQOANUGRK-XYOKQWHBSA-N	313.282	4.646	50	1	DJGF	
Cc1c(CCCl)nc2c(C)ccc3c2c1-c1ccccc1C3=O	586993513	NBYKSNIHHQNMDZ-UHFFFAOYSA-N	321.807	4.844	50	1	DJGF	
CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](CO)[C@]2(C)CC/C(C)=C/C=O	137343026	UKTMDPQNAINTJT-DBHWQBRNSA-N	304.474	4.683	50	1	DJGF	
O=C(CCCl)Nc1c(-c2ccccc2)[nH]c2cc(F)ccc12	587633064	QBKRHTOLQDESPV-UHFFFAOYSA-N	316.763	4.541	50	1	DJGF	
CCCc1ccc(C2OOC(c3ccc(C)cc3)OO2)cc1	43010752	MTOZQSBDDKQQEM-UHFFFAOYSA-N	300.354	4.555	50	1	DJGF	
Cc1ccc(C2=C/C(=C\C#N)N3C(=N2)Sc2ccccc23)cc1	101595407	ISBONGPRSZGVKV-XNTDXEJSSA-N	315.401	4.725	50	1	DJGF	
N#CSCCOc1ccc(Oc2ccccc2)cc1Cl	29545640	YWWFBNJAQWKPLT-UHFFFAOYSA-N	305.786	4.725	50	1	DJGF	
O=C(CCCl)Nc1c(-c2ccccc2)[nH]c2cccc(F)c12	587633187	UGERHYNHHBFMTL-UHFFFAOYSA-N	316.763	4.541	50	1	DJGF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(F)cc3)c(CCCl)c12	587646099	SYXMMXAUDBPQDV-UHFFFAOYSA-N	318.735	4.664	50	1	DJGF	
CCC=C[C@H](CC)C[C@]1(CC)C[C@@H](CC)[C@@H](CC(=O)O)OO1	2356588627	YVVXYLLLKHONAG-BVIKNXMNSA-N	312.450	4.739	50	1	DJGF	
C=CCc1cc(Oc2ccccc2)ccc1OCCSC#N	27322049	GKPZDDDFBLZPIF-UHFFFAOYSA-N	311.406	4.800	50	1	DJGF	
C=C1CCC[C@H]2[C@@](C)(C/C=C(/C=O)CC=O)[C@H](C)CC[C@@]12C	29398291	GPKLPIBVWXEDDW-DWYHWVKLSA-N	302.458	4.890	50	1	DJGF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1C=CC(C)=CC=O	2356653123	BIKTYBKSVBXGDW-PIKOESSRSA-N	316.441	4.551	50	1	DJGF	
CC(C)[C@@H]1CC[C@]2(C)[C@H](Br)CC[C@]3(C)O[C@@]32C1	2356789255	DBYWYNHWYVAZJR-ARILJUKYSA-N	301.268	4.534	50	1	DJGF	
C[C@]1(Br)C[C@](C)(C=CCl)[C@@H](Cl)C[C@@H]1Cl	2356734266	ZZMXIJDLZFOVMH-XKNYDFJKSA-N	320.485	4.907	50	1	DJGF	
C[C@H](CC[C@@]1(C)[C@@H]2CCC=C(C=O)[C@]2(C)CC[C@H]1C)CC(=O)O	2356819268	FATOHNIDRWSHBA-XUMMFJMYSA-N	320.473	4.855	50	1	DJGF	
CC/C=C/[C@H](CC)C[C@@]1(CC)C[C@@H](CC)[C@@H](CC(=O)O)OO1	238768081	YVVXYLLLKHONAG-RUJCAILXSA-N	312.450	4.739	50	1	DJGF	
CC#Cc1ccc(-c2ccc([C@@H](CCl)OC(C)=O)s2)s1	2356589058	QUOHJJFNCJEZGR-GFCCVEGCSA-N	324.854	4.691	50	1	DJGF	
CC(=CC(=O)O)CC[C@@H]1C(C=O)=CC[C@@H]2C(C)(C)CCC[C@]12C	2356589162	CBCDVHFJIXYOLH-MBOZVWFJSA-N	318.457	4.775	50	1	DJGF	
CCC=C[C@H](CC)C[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)O)OO1	2356588632	YVVXYLLLKHONAG-UIBIWLFHSA-N	312.450	4.739	50	1	DJGF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC(C)=CC=O	2356460811	KLAGFFXRUOBTMA-RAUXBKROSA-N	318.457	4.775	50	1	DJGF	
CSc1ccc2nc(/C(C#N)=C\c3ccc(C)cc3)[nH]c2c1	587187596	JCSHAIDUUZUANY-ZROIWOOFSA-N	305.406	4.657	50	1	DJGF	
O=C(CCCC[C@@H]1CCSS1)OC/C=C/c1ccccc1	473150347	LVLBUSIGJCVSDD-YXMGTMDOSA-N	322.495	4.957	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](C=O)CC[C@@]2(C)C(C)=CCC[C@H]12	2356630190	GFRWNCUQTMDADX-LWYYNNOASA-N	302.458	4.890	50	1	DJGF	
Cc1cc(Cl)cc2nc([C@H](Br)C(C)(C)F)[nH]c12	587086719	HKYYFYFXLBISQR-JTQLQIEISA-N	319.605	4.709	50	1	DJGF	
C=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCOC(C)(C)OO1	43617408	SXJINPKXMOOASG-IBGZPJMESA-N	310.393	4.840	50	1	DJGF	
C[C@]1(Br)C[C@](C)(C=CCl)[C@@H](Cl)C[C@H]1Cl	2356734264	ZZMXIJDLZFOVMH-JXUBOQSCSA-N	320.485	4.907	50	1	DJGF	
CC(C)(C)c1ccc2nc(CCCCBr)[nH]c2c1	586972275	LDASLIIOWLGJHU-UHFFFAOYSA-N	309.251	4.578	50	1	DJGF	
CC(=CC=O)CC[C@@]1(C)[C@@H]2CCC(=O)[C@@H](C)[C@@]2(C)CC[C@H]1C	2356564916	IRUKOCYMTXOCLC-SCQOQHIRSA-N	304.474	4.970	50	1	DJGF	
C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/C=O	209716149	DMAYHYDGHPCXIT-UUVKMAFLSA-N	304.474	4.683	50	1	DJGF	
N#C/C(=C(\c1ccccc1)c1ccc(O)cc1)c1ccc(O)cc1	13650264	YOIGTWYOKFROPO-MRCUWXFGSA-N	313.356	4.580	50	1	DJGF	
N#C/C(=C\c1ccc(-c2cccs2)o1)c1nc2ccccc2[nH]1	73219810	RNPLGGNIBBDODM-ZRDIBKRKSA-N	317.373	4.949	50	1	DJGF	
CC1=CC[C@]2(C)CC[C@H]([C@]3(C)CC[C@@H](C(C)(C)O)OO3)[C@H]2CC1	144428107	GUTACGWTNMGUKI-QQBOBMDFSA-N	322.489	4.789	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccc(CCCl)cc1F	587916465	MNEYJYPRJDUWEG-UHFFFAOYSA-N	323.194	4.669	50	1	DJGF	
CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](C(=O)O)[C@]2(C)CC/C(C)=C/C=O	33968236	CCRJBYFBLSIAHK-NEFSCSKUSA-N	318.457	4.775	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccc(CCl)c(F)c1	587916954	ZNMUZRUVTXIDBX-UHFFFAOYSA-N	309.167	4.626	50	1	DJGF	
O=C(Cl)CCCCCC(=O)c1coc2ccc(Cl)cc12	587275856	GVHOOWIUNVRZDR-UHFFFAOYSA-N	313.180	4.985	50	1	DJGF	
CC(=CC=O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CC(=O)C[C@]12C	2356616418	VZPRTHXWRBQXOY-QWFCFKBJSA-N	302.458	4.890	50	1	DJGF	
O=C1c2ccccc2-c2c(CCCCl)cnc3cccc1c23	587103012	AACDYSJMGRQXDV-UHFFFAOYSA-N	307.780	4.618	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CCC(C)=CC=O	2356544904	IFKXEBZUDRLRFD-PNYFIKQUSA-N	304.474	4.681	50	1	DJGF	
CCCCCC[C@H](O)[C@@H](Cl)CCCCCCCC(=O)OC	2356644913	XVVQVXJXUWANIX-HOTGVXAUSA-N	320.901	4.829	50	1	DJGF	
CC(C)(C)c1cc(-c2nc(CCl)no2)cc(C(C)(C)C)c1O	13727683	HDQCOPSVEOOJGR-UHFFFAOYSA-N	322.836	4.776	50	1	DJGF	
Cc1cccc2nc(SSc3nc4ccccc4[nH]3)[nH]c12	473234876	DJYXYTMQZWKWOU-UHFFFAOYSA-N	312.423	4.547	50	1	DJGF	
CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](C=O)[C@]2(C)CC/C(C)=C/C=O	238772384	GFRWNCUQTMDADX-DBHWQBRNSA-N	302.458	4.890	50	1	DJGF	
CC1(C)[C@H]2CC[C@H]3CCSSCCC4=C(C2)[C@]31CC4=O	2356468899	UTBSHRZVHGGYCP-PRXAMGSTSA-N	308.512	4.874	50	1	DJGF	
N#CC(=C1CCCC1)c1nc(-c2cc(F)ccc2F)cs1	8225625	VGPRFIIVARXLDP-UHFFFAOYSA-N	302.349	4.939	50	1	DJGF	
CCC1(c2ccc(NC(=O)NCCCl)cc2)CCCCC1	40409280	ZUMOGIPKCBVETG-UHFFFAOYSA-N	308.853	4.659	50	1	DJGF	
COc1cc2nc(/C(C#N)=C/c3ccc(C)cc3)[nH]c2cc1Cl	587187017	AVISIGRPQNOZOH-NTUHNPAUSA-N	323.783	4.598	50	1	DJGF	
C[C@@]1(CCl)CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587496435	CXVCAPZZCNLJMG-OALUTQOASA-N	318.844	4.698	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)=CC=O	2356460808	KLAGFFXRUOBTMA-LCLWPZTBSA-N	318.457	4.775	50	1	DJGF	
CC[C@H](C)SSc1nc2ccc([N+](=O)[O-])cc2s1	95596320	RKHCOPMGGWGSHK-ZETCQYMHSA-N	300.430	4.743	50	1	DJGF	
CC(C)(C)[Si](OC1CCCC1)(c1ccccc1)c1ccccc1	214292278	AZWPEQXCOJSTPD-UHFFFAOYSA-N	324.540	4.506	50	1	DJGF	
C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(OO)CCC[C@@]21C	2356461339	CCYPQHJIXNRDLM-SPOLIRPYSA-N	308.462	4.725	50	1	DJGF	
CC(C)=CCC(=O)[C@H](C)CCCC(C=O)=CCCC(C)=CCO	2356611847	LPJGXKVYNPSGEM-GOSISDBHSA-N	320.473	4.562	50	1	DJGF	
C[C@H]1CC(C)(C)CCC12OOC1(CCC(C)(C)C[C@H]1C)OO2	38155652	PAOFVOYIIXNBJN-MWABVPJASA-N	312.450	4.981	50	1	DJGF	
CC[C@H](O)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586901674	WTMOMVXZWKWDCJ-VIFPVBQESA-N	302.268	4.664	50	1	DJGF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)c(CCCl)c12	587644585	GEAZJCOVUOLMDJ-UHFFFAOYSA-N	300.745	4.524	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCC(C)=CC=O	2356460810	KLAGFFXRUOBTMA-QGZVKYPTSA-N	318.457	4.775	50	1	DJGF	
C/C(=C\C=O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C	238733651	IPUDTZHFTXAGEG-ZPJQLTTDSA-N	318.457	4.775	50	1	DJGF	
CCCC[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1	85647433	DTJLJWQVJZNNIS-LHHMISFZSA-N	314.466	4.661	50	1	DJGF	
Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(C(C)C)cc1	149717003	OECHWUOHRLHWLH-UDWIEESQSA-N	309.413	4.582	50	1	DJGF	
C=C[C@]1(C)CC[C@H]([C@@](C)(O)C=CC=C(C)C=O)C[C@@H]1C(=C)C	2356508787	QJARGKVEXXKZOK-NMLBUPMWSA-N	302.458	4.624	50	1	DJGF	
CC(C)(C)c1ccc2nc(/C(C#N)=C\c3ccccc3)[nH]c2c1	587187227	FCOSFATYFNCWAK-PTNGSMBKSA-N	301.393	4.925	50	1	DJGF	
CC(C)(C)c1cccc2nc(/C(C#N)=C/c3ccccc3)[nH]c12	587187990	NFNKXWVGHJYLCS-NTCAYCPXSA-N	301.393	4.925	50	1	DJGF	
CCc1ccc([C@]2(OC)C=CC3(CCCCCC3)OO2)cc1	38158535	QZYBSMAGTRNYJG-IBGZPJMESA-N	302.414	4.659	50	1	DJGF	
C=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@@H](OO)C[C@H]12	136719205	PUYKSYJUMZVGFC-QIXFSGBHSA-N	322.489	4.971	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1/C=C\C(C)=C/C=O	34466302	BIKTYBKSVBXGDW-GSXFEPPTSA-N	316.441	4.551	50	1	DJGF	
CCCCCCCCCCN1C(=O)C(C#N)=C(O)[C@@H]1CC(C)C	44145948	XEMDAWLPSRMULI-KRWDZBQOSA-N	320.477	4.720	50	1	DJGF	
COc1ccc(/C=C(\C#N)c2nc3cc(Cl)ccc3o2)cc1	103289548	FFVNWFNKDAWCFF-XYOKQWHBSA-N	310.740	4.554	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](C=O)CC[C@]2(C)C(C)=CCC[C@@H]21	2356630192	GFRWNCUQTMDADX-VNTMZGSJSA-N	302.458	4.890	50	1	DJGF	
CCCC(=O)OCc1c(CCCl)c(C)cc2c1CC(C)(C)C2	144546860	OGOYPGSCCZDBFM-UHFFFAOYSA-N	322.876	4.744	50	1	DJGF	
O=[N+]([O-])c1ccc2nc(SSC3CCCCC3)[nH]c2c1	95594830	XUDFAUXQKSZQPE-UHFFFAOYSA-N	309.416	4.544	50	1	DJGF	
C[C@H](F)[C@H](N)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587121873	AAOFOGLPSFGJNA-CDUCUWFYSA-N	319.274	4.578	50	1	DJGF	
C[C@]1(CCCCCl)CC(=O)c2ccc3c(c2O1)CCCC3	587497230	HTNFYCULCNQOCY-SFHVURJKSA-N	306.833	4.698	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C=O)CC=O	2356729277	TZCSIFOYBLPUIF-NLWGTHIKSA-N	302.458	4.890	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C=C(/C=O)CC=O	195209356	GPKLPIBVWXEDDW-NINZOSPHSA-N	302.458	4.890	50	1	DJGF	
C=C[C@]1(C)CC[C@]2(O)[C@@]3(CC[C@@]4(OO3)C(C)(C)CCC[C@@]42C)C1	2356396716	UWEWYWFHCIKFMR-LASHMREHSA-N	320.473	4.543	50	1	DJGF	
CC(C)=CC[C@@H]1C(C)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1	40979641	LSQQIQKWCKRYHE-NHCUHLMSSA-N	309.453	4.894	50	1	DJGF	
CC1=CCC[C@@H]2[C@@](C)(CC/C(=C/C=O)C(=O)O)[C@H](C)CC[C@@]12C	238772850	VDJGJNIZFLWFMY-POFYXHEVSA-N	318.457	4.775	50	1	DJGF	
O=[N+]([O-])c1ccc2c(-c3ccc(F)cc3)c(CCl)[nH]c2c1	587645848	MGNOLZROJVPUPU-UHFFFAOYSA-N	304.708	4.621	50	1	DJGF	
CN(C)c1ccc([C@H]2CC(c3cccs3)=CC=C2C=O)cc1	40977118	SMIOMZLPHMXYMR-GOSISDBHSA-N	309.434	4.510	50	1	DJGF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CCC(C)=CC=O	2356598884	DMAYHYDGHPCXIT-YSTOQKLRSA-N	304.474	4.683	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC=C(C=O)CC(=O)O	2356542021	RRVWWISJQFUJSD-RARDXLECSA-N	318.457	4.775	50	1	DJGF	
CCO[C@H](C)OOC1(OOC)CCCCCCCCCCC1	38158831	BYERBXZSINWORS-INIZCTEOSA-N	318.454	4.896	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@@H]2CC[C@@H]1C	2356482210	IPUDTZHFTXAGEG-RKOGWWSCSA-N	318.457	4.775	50	1	DJGF	
CC(C)(C)c1cccc2nc(CCCCBr)[nH]c12	586972065	DXWJSVPJOPIUEK-UHFFFAOYSA-N	309.251	4.578	50	1	DJGF	
CC1(C)CCC[C@]2(C)[C@@H]3CC=C(C=O)[C@@H](C=O)[C@]3(C)CC[C@H]12	34193239	NPOWRDFGFIYMIY-QKMNUUQDSA-N	302.458	4.579	50	1	DJGF	
COc1cc2nc(/C(C#N)=C\c3ccc(C)cc3)[nH]c2cc1Cl	587187025	AVISIGRPQNOZOH-QPEQYQDCSA-N	323.783	4.598	50	1	DJGF	
CC(=CC=O)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C)CC[C@H]1CO	2356582700	UKTMDPQNAINTJT-ZGXWSNOMSA-N	304.474	4.683	50	1	DJGF	
O=C(N/N=C\c1ccc(Cl)cc1)Nc1ccc2ccccc2c1	31872555	OYKDNSMVNVJCDW-NDENLUEZSA-N	323.783	4.649	50	1	DJGF	
C=C(c1ccc2ccccc2c1)[C@@H]1COC2(CCCCC2)OO1	44052962	GFJUSEGCDQLRGH-IBGZPJMESA-N	310.393	4.860	50	1	DJGF	
CC1(C)[C@H](Cl)C(=CCCl)[C@@H](Br)C[C@H]1Cl	2356550870	LYWCAYROTMXQAJ-DJLDLDEBSA-N	320.485	4.560	50	1	DJGF	
CC(=CC=O)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CC(=O)C[C@@]12C	2356616417	VZPRTHXWRBQXOY-HBFSDRIKSA-N	302.458	4.890	50	1	DJGF	
CC(C)c1ccc2c(c1)C(=O)C[C@H]1[C@@](C)(OO)CCC[C@]21C	238758744	TXROUTHBEADSBS-QRVBRYPASA-N	302.414	4.703	50	1	DJGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(OC(C)C)cc3[nH]2)cc1	587187556	IMBQMOSYCQJVIP-YBEGLDIGSA-N	317.392	4.723	50	1	DJGF	
CC(C)C[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587496792	FRCGFGMDYSJADD-SFHVURJKSA-N	306.833	4.554	50	1	DJGF	
Cc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2CCl)cc1	587644603	HFYMXILEGJTMFD-UHFFFAOYSA-N	300.745	4.790	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]21	2356474802	DJYLWRPYQJKCDU-RARDXLECSA-N	318.457	4.775	50	1	DJGF	
C[C@@H]1CC[C@]2(C)C(C=O)=CCC[C@@H]2[C@]1(C)CCC1=COC(=O)C1	2356686243	XZDBASXTFQXRJU-SJFSSXKUSA-N	316.441	4.575	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCC=C(C)C=O	2356730254	QEISDWHCXPKVIH-QGZVKYPTSA-N	318.457	4.775	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C=C(/C=O)CC=O	14927939	GPKLPIBVWXEDDW-QUJLDSOFSA-N	302.458	4.890	50	1	DJGF	
C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(OO)CCC[C@]21C	2356461336	CCYPQHJIXNRDLM-BCYZHJNNSA-N	308.462	4.725	50	1	DJGF	
CC(C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C)=CC=O	2356751775	NCIHLRCJOBKKAL-LJQANCHMSA-N	300.442	4.688	50	1	DJGF	
COc1cc(OC)cc(/C(C#N)=C/c2cc3ccccc3o2)c1	299867551	QGMNYDLJSCPWKV-XNTDXEJSSA-N	305.333	4.514	50	1	DJGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(Cl)c(F)cc3[nH]2)cc1	587187530	IFQNBCXCGDQNAX-WUXMJOGZSA-N	311.747	4.728	50	1	DJGF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1C=CC(C)=CC=O	2356653125	BIKTYBKSVBXGDW-RAUXBKROSA-N	316.441	4.551	50	1	DJGF	
CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=O	2356427157	QPRQNCDEPWLQRO-GOSISDBHSA-N	300.442	4.688	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C=O	209722300	KLAGFFXRUOBTMA-DOEMEAPXSA-N	318.457	4.775	50	1	DJGF	
Cc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2CCl)cc1	587644818	PBTBEKCCDZPYBX-UHFFFAOYSA-N	300.745	4.790	50	1	DJGF	
CCCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	43481702	GUANZAWGUUXQOL-UHFFFAOYSA-N	306.446	4.804	50	1	DJGF	
O=C(O)c1cccc2c(-c3ccccc3Cl)c(CCl)[nH]c12	587637942	HCYHRMSZZQQKAQ-UHFFFAOYSA-N	320.175	4.925	50	1	DJGF	
C=C[C@]1(C)CC[C@H]([C@@](C)(O)C=CC=C(C)C=O)C[C@H]1C(=C)C	2356508785	QJARGKVEXXKZOK-HAGHYFMRSA-N	302.458	4.624	50	1	DJGF	
C=C[C@](C)(Cl)[C@H](Cl)C=C[C@](C)(Cl)CBr	2356813550	CHYRRVXANSEUSV-UTLUCORTSA-N	320.485	4.726	50	1	DJGF	
C/C(=C\C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C=O)=CCC[C@H]12	13400979	ULLJDGCXCCTKEW-CMOYGFMLSA-N	318.457	4.775	50	1	DJGF	
O[C@@](/C=C/c1ccc(Cl)c(Cl)c1)(CCl)C(F)(F)F	13649249	FJYBNRNNVAFTJY-FSIBCCDJSA-N	319.537	4.539	50	1	DJGF	
O=C1/C(=C/c2ccccc2OCCCCl)Cc2ccccc21	103175592	SABJTLNAOJWPCF-DTQAZKPQSA-N	312.796	4.517	50	1	DJGF	
C/C1=C/C[C@@H](O)/C(C=O)=C\[C@@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C	238787088	VPJVJMGXZXEERF-ZYUUMRHZSA-N	302.458	4.602	50	1	DJGF	
CCO/C(C)=C(\C#N)c1nc(-c2cccc(Cl)c2)cs1	587920426	KGRYEMKVBRBIDZ-JLHYYAGUSA-N	304.802	4.755	50	1	DJGF	
CC(=O)Oc1ccc(-c2c(CCl)[nH]c3cc(F)ccc23)cc1	587632911	NOPUOANVKFHFRD-UHFFFAOYSA-N	317.747	4.638	50	1	DJGF	
C/C(=C/C=O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C	238760941	IPUDTZHFTXAGEG-DGHVMURNSA-N	318.457	4.775	50	1	DJGF	
C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](OO)C[C@H]2C(C)(C)CCC[C@]12C	2356342044	FVWMAXFFGJNFQF-NLPMXTIOSA-N	322.489	4.971	50	1	DJGF	
CCC=C[C@H](CC)C[C@]1(CC)C=C(CC)[C@@H](CC(=O)O)OO1	2356623650	ZQUICPBUMISQIC-YXJHDRRASA-N	310.434	4.659	50	1	DJGF	
CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C=O)=CCC[C@@H]21	2356746835	ULLJDGCXCCTKEW-RARDXLECSA-N	318.457	4.775	50	1	DJGF	
CCCC[C@H](CC)C[C@]1(C)C[C@H](CC)[C@@H](CC(=O)OC)OO1	140107717	DTJLJWQVJZNNIS-LISAXSMJSA-N	314.466	4.661	50	1	DJGF	
CC(C)CN(Cc1ccc(C(C)C)cc1)C(=O)/C=C/[C@H](C)Cl	103272753	RNPCEKKNGJOHBS-RFKZRZAASA-N	321.892	4.978	50	1	DJGF	
CCCc1c(O)ccc2c1O[C@@]1(CCCCC[C@H]1Cl)CC2=O	587462037	ORKSRENEJRJSHE-AEFFLSMTSA-N	322.832	4.620	50	1	DJGF	
CC=CCC=CC[C@@H]1O[C@H]([C@H](Br)CC)C[C@@H]1Cl	2356780996	HJOPXKRSQPLLFO-RFGFWPKPSA-N	321.686	4.837	50	1	DJGF	
C=C[C@](C)(Cl)[C@@H](Cl)C=C[C@@](C)(Cl)CBr	2356813547	CHYRRVXANSEUSV-AEJSXWLSSA-N	320.485	4.726	50	1	DJGF	
Cl[C@@H]1CCC[C@]2(C1)NCCc1cccc(-c3ccccc3)c12	962674355	WGYHLIDJMBLTML-YLJYHZDGSA-N	311.856	4.876	50	1	DJGF	
O=C(Cl)c1cccc(C(=O)c2coc3ccc(Cl)cc23)c1	587276833	WUHFHILONHRVBW-UHFFFAOYSA-N	319.143	4.696	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(C=CBr)[C@@H](Cl)C[C@H]1Cl	2356778369	SXHBUXFDGVTGQV-JXUBOQSCSA-N	320.485	4.907	50	1	DJGF	
O=[N+]([O-])c1cccc2[nH]c(CCl)c(-c3ccc(F)cc3)c12	587645658	GNCYTYQBMMXFHI-UHFFFAOYSA-N	304.708	4.621	50	1	DJGF	
S=C=Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1	28238495	NHHBIWPMFXCBRQ-UHFFFAOYSA-N	313.769	4.791	50	1	DJGF	
CCCCCCCCNC(=O)/C=C/C=C(\C)CC/C=C(\C)C=O	42851400	AISDLKYQNFVSMV-NMTKSAFWSA-N	319.489	4.891	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)CCO	2356522150	XSXWJVLHAJXGAX-NSHGMRRFSA-N	304.474	4.683	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC=C(C=O)CC=O	2356422647	GPKLPIBVWXEDDW-AFYVEPGGSA-N	302.458	4.890	50	1	DJGF	
C[C@@H](CCC(=O)Cl)CC(=O)c1coc2ccc(Cl)cc12	587276137	KEDKEHIJDBNVGR-VIFPVBQESA-N	313.180	4.841	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(C=CCl)[C@H](Cl)C[C@H]1Br	2356379003	ZXRVNNDUSZKNEH-IMSYWVGJSA-N	320.485	4.907	50	1	DJGF	
CC#Cc1ccc(-c2ccc([C@H](CCl)OC(C)=O)s2)s1	238733703	QUOHJJFNCJEZGR-LBPRGKRZSA-N	324.854	4.691	50	1	DJGF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CCC=C(C)C=O	2356675155	IZPZMCUUESWEKU-ZGXWSNOMSA-N	304.474	4.683	50	1	DJGF	
C=C[C@]1(C)CC[C@H]([C@](C)(O)C=CC=C(C)C=O)C[C@@H]1C(=C)C	2356508786	QJARGKVEXXKZOK-MTQWCTHYSA-N	302.458	4.624	50	1	DJGF	
CC[C@H](C)[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587497694	KNXGMHZMCSUCKU-KPZWWZAWSA-N	306.833	4.554	50	1	DJGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@@]12CC=C(C)[C@@H](O)C2	2356832869	JWWGJCYJMFMMOZ-JBDAPHQKSA-N	304.474	4.681	50	1	DJGF	
O=C(N/N=C/c1ccc(Cl)cc1)Nc1cccc2ccccc12	1857631	ITJYHKKSTAXFNS-UDWIEESQSA-N	323.783	4.649	50	1	DJGF	
O=C(N/N=C\c1ccc(Cl)cc1)Nc1cccc2ccccc12	31870789	ITJYHKKSTAXFNS-NDENLUEZSA-N	323.783	4.649	50	1	DJGF	
CCC(CC)[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587499423	STJSNKNICDUDNS-LJQANCHMSA-N	320.860	4.944	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CCC(C)=CC=O	2356544903	IFKXEBZUDRLRFD-JRBPQWBISA-N	304.474	4.681	50	1	DJGF	
O=C(O)c1cccc2c(CCl)c(-c3ccc(Cl)cc3)[nH]c12	587638809	QRMCSWZGPPABFB-UHFFFAOYSA-N	320.175	4.925	50	1	DJGF	
C[C@@H]1CC[C@@]2(C)C(C=O)=CCC[C@@H]2[C@@]1(C)CCC1=COC(=O)C1	238759983	XZDBASXTFQXRJU-JBCDFXQESA-N	316.441	4.575	50	1	DJGF	
Fc1ccc2c(-c3ccccc3)c(CBr)[nH]c2c1	587632635	NCJOTNJLUURDFD-UHFFFAOYSA-N	304.162	4.869	50	1	DJGF	
C/C(=N\NC(=O)Nc1ccccc1Cl)c1ccc(Cl)cc1	103193422	IVEHZZKJXAKGJD-VXLYETTFSA-N	322.195	4.539	50	1	DJGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@@]12CC=C(C)[C@H](O)C2	2356832871	JWWGJCYJMFMMOZ-XCZFOBESSA-N	304.474	4.681	50	1	DJGF	
CO[C@@]1(c2ccc(SC)cc2)C=CC2(CCCCCC2)OO1	38158544	YDKIPFQCLCBTGV-SFHVURJKSA-N	320.454	4.819	50	1	DJGF	
C=C1CCCC(C)(C)[C@H]1CC[C@@]1(C)CC[C@H]([C@@H](C)C(=O)O)OO1	72169032	ZZFAIQNFWFDKQO-OLMMMNRUSA-N	324.461	4.739	50	1	DJGF	
O=C1/C(=C/c2cccc(OCCCCl)c2)Cc2ccccc21	103175596	INZGWUOPEDYUAQ-LFIBNONCSA-N	312.796	4.517	50	1	DJGF	
CC[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)/C=C/[C@@H](C)Cl	103284888	LMFCAZATYPYNRB-KOOLHJLFSA-N	314.256	4.651	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C\C=O	209716173	DMAYHYDGHPCXIT-HJOXEDPKSA-N	304.474	4.683	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@@H]1C	2356482211	IPUDTZHFTXAGEG-UHMOLFJZSA-N	318.457	4.775	50	1	DJGF	
Cc1c(CCCBr)[nH]c2cc(Cl)c(F)cc12	587628238	PQYOQOZSRAMHAR-UHFFFAOYSA-N	304.590	4.596	50	1	DJGF	
COc1cc(OC)cc(/C(C#N)=C/c2c(F)cccc2Cl)c1	1772617808	UIXRRCPXUJSZIY-XYOKQWHBSA-N	317.747	4.560	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CCC=C(C)C=O	2356675156	IZPZMCUUESWEKU-ZRNYENFQSA-N	304.474	4.683	50	1	DJGF	
CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@]1(C)CCCC2(C)C)=C\C=O	101514261	PRYIAILXIVFMGU-MYTAZZDRSA-N	300.442	4.928	50	1	DJGF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC=C(C)C=O	2356730255	QEISDWHCXPKVIH-RAUXBKROSA-N	318.457	4.775	50	1	DJGF	
CC1(C)C=Cc2cccc(/C=C(/C#N)c3ccc(O)cc3)c2O1	40753260	TYGWXDHBGVQZSH-ATVHPVEESA-N	303.361	4.641	50	1	DJGF	
C/C(=C\C=O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O	238732307	MGQCJMAMKIFKOH-HHQLMWAKSA-N	306.490	4.905	50	1	DJGF	
O=C(/N=N/c1cccc(Cl)c1)NNc1cccc(Cl)c1	18128593	RIOKDISWXYIHCQ-HTXNQAPBSA-N	309.156	4.814	50	1	DJGF	
CCCCCC[C@H](Cl)[C@@H](O)CCCCCCCC(=O)O	13386208	ZVJSWTPSSQCNAZ-GJZGRUSLSA-N	306.874	4.740	50	1	DJGF	biogenic
O=C(Nc1cccc(-c2ccccc2Cl)c1)C(Cl)Cl	95561430	MFWUUEMDDLQJIR-UHFFFAOYSA-N	314.599	4.749	50	1	DJGF	
CC[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)/C=C/[C@@H](C)Cl	103284891	LMFCAZATYPYNRB-BWDLBIMJSA-N	314.256	4.651	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C=O)[C@@H]1CO1	2356624979	VZOCRPSYJHCMSB-PNYFIKQUSA-N	302.458	4.699	50	1	DJGF	
CC(C)CSSc1nnc(-c2ccc(Cl)cc2)o1	1857582894	IJZPHJLTECUKEH-UHFFFAOYSA-N	300.836	4.786	50	1	DJGF	
CC1(C)[C@@H](Cl)C(=CCCl)[C@@H](Cl)C[C@H]1Br	2356560352	WMQLQCCLGFMTKH-YIZRAAEISA-N	320.485	4.560	50	1	DJGF	
CC(C)(C)[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587498489	NXNXRADFNHQYOS-SFHVURJKSA-N	306.833	4.554	50	1	DJGF	
COc1ccc(/C(=C\C#N)c2cc(C)nc3ccccc23)cc1	1772636844	FLNFVWURPNUCNM-GZTJUZNOSA-N	300.361	4.507	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC=C(C=O)CC=O	2356422650	GPKLPIBVWXEDDW-VBSBHUPXSA-N	302.458	4.890	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1cc(CCl)ccc1F	587916659	QWFTZRDFRNOZLE-UHFFFAOYSA-N	309.167	4.626	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(Cl)[C@H](Br)C[C@H]1C=CCl	2356529743	QTRXDVBEFHKZQF-IMSYWVGJSA-N	320.485	4.907	50	1	DJGF	
FC(F)(F)Sc1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587007334	CFGJEEZZIZLZKA-LURJTMIESA-N	315.147	4.694	50	1	DJGF	
Fc1ccc2c(Oc3ccccc3)c(CBr)[nH]c2c1	587632649	OAAMAEXLNDTBNU-UHFFFAOYSA-N	320.161	4.994	50	1	DJGF	
N#C/C(=C\c1ccc(-c2ccccc2)cc1)n1nc2ccccc2n1	72123130	GIPQFIYDRKDDLE-XMHGGMMESA-N	322.371	4.620	50	1	DJGF	
C[C@H](F)[C@@H](N)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587121875	AAOFOGLPSFGJNA-SSDLBLMSSA-N	319.274	4.578	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1/C=C\C(C)=C\C=O	139220313	BIKTYBKSVBXGDW-VLJGEJDCSA-N	316.441	4.551	50	1	DJGF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1C=CC(C)=CC=O	2356653122	BIKTYBKSVBXGDW-LCLWPZTBSA-N	316.441	4.551	50	1	DJGF	
CC(C)=C(c1ccccc1)N(Cc1ccccc1)C(=O)CCl	103198445	QBWGHHIXJHJAFA-UHFFFAOYSA-N	313.828	4.705	50	1	DJGF	
C=C1C[C@H](O)[C@@H](Br)C(C)(C)[C@]12CCC(C)=C(C)C2	2356543790	XPQMLHZRJMEVJN-LZWOXQAQSA-N	313.279	4.604	50	1	DJGF	
CCCCCCSC1=C(C#N)C(=O)NC2(CCCCC2)S1	2052398	NRGRUKVABPMMOW-UHFFFAOYSA-N	324.515	4.558	50	3	DJGF	
N#C/C(=C\c1ccccc1)c1nc2cc(Cl)cc(Cl)c2[nH]1	587187312	DNYZNJFXGAYXSY-IZZDOVSWSA-N	314.175	4.934	50	1	DJGF	
C=C1CCCC(C)(C)[C@H]1CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1	42877259	ZZFAIQNFWFDKQO-PASDCYSWSA-N	324.461	4.739	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(/C=O)CC=O	253691616	GPKLPIBVWXEDDW-SPJCCNQCSA-N	302.458	4.890	50	1	DJGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(C(CC)CC)CC2=O	587457730	BWJIQGUCCWCJLV-SFHVURJKSA-N	324.848	4.724	50	1	DJGF	
CC(=CC=O)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C)CC[C@H]1C=O	2356630193	GFRWNCUQTMDADX-ZGXWSNOMSA-N	302.458	4.890	50	1	DJGF	
CCC(CC)[C@@]1(CCl)c2ccc(F)cc2C[C@H]2CCCN21	963102135	KGYJMZSTVSQTBM-AEFFLSMTSA-N	309.856	4.717	50	1	DJGF	
O=C(CCCC[C@H]1CCSS1)OC/C=C/c1ccccc1	473150333	LVLBUSIGJCVSDD-FSNWXROXSA-N	322.495	4.957	50	1	DJGF	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2	653918455	NSBVUGPPPBILMF-LFYBBSHMSA-N	318.159	4.786	50	1	DJGF	
C[C@H](Cl)C(=O)Nc1c(-c2ccccc2)[nH]c2cccc(F)c12	587632962	TVTWZORDULMMMC-JTQLQIEISA-N	316.763	4.540	50	1	DJGF	
CC(C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C)=CC=O	2356751774	NCIHLRCJOBKKAL-IBGZPJMESA-N	300.442	4.688	50	1	DJGF	
CC(C)CC[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587499315	SENXTNDEHQUQDQ-LJQANCHMSA-N	320.860	4.944	50	1	DJGF	
C=C1CCCC(C)(C)[C@@H]1CC[C@@]1(C)CC[C@H]([C@@H](C)C(=O)O)OO1	72169031	ZZFAIQNFWFDKQO-NNFUDEMPSA-N	324.461	4.739	50	1	DJGF	
CC(C)COP(=O)(CCCCCN=C=S)OCC(C)C	1772609543	SBNBNNLVOPTBEX-UHFFFAOYSA-N	321.423	4.798	50	1	DJGF	
Cc1ccc(NC(=S)/C(C#N)=C2/Nc3ccccc3S2)cc1	104003965	GRRJGHISCUGXEI-LGMDPLHJSA-N	323.446	4.687	50	3	DJGF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\CC(=O)OC1=O	1857581060	CIPMGVIJZMPLCL-QHYHZEAJSA-N	316.441	4.575	50	1	DJGF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\C=O)CC=O	33963863	TZCSIFOYBLPUIF-BNYLVOSESA-N	302.458	4.890	50	1	DJGF	biogenic,in-vitro
CCSC1=C(C#N)[C@@H](c2ccccc2)[C@@H](c2ccccc2)CN1	35229527	GDLHPTVCGOGSOG-RTBURBONSA-N	320.461	4.645	50	1	DJGF	
C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@@H](OO)C[C@H]12	85907652	PUYKSYJUMZVGFC-AZQPHWPRSA-N	322.489	4.971	50	1	DJGF	biogenic,in-vitro
C=C(c1cccc2ccccc12)[C@@H]1CCOC2(CCCC2)OO1	44265587	KEJZUKZYRUXUEO-IBGZPJMESA-N	310.393	4.860	50	1	DJGF	
CC(=CC(=O)O)CC[C@@H]1C(C=O)=CC[C@@H]2C(C)(C)CCC[C@@]12C	2356589161	CBCDVHFJIXYOLH-HLIPFELVSA-N	318.457	4.775	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C=C(\C=O)CC=O	195016447	GPKLPIBVWXEDDW-MJSYYIICSA-N	302.458	4.890	50	1	DJGF	
CCOC(=O)Cc1c(CCl)[nH]c2ccc([C@@H](C)CC)cc12	587638651	HKLHPOTZVUVLAA-NSHDSACASA-N	307.821	4.526	50	1	DJGF	
CCOC(=O)[C@H](Cl)c1[nH]c2ccc([C@@H](C)CC)cc2c1C	587638681	IMIZVPHXNDRGLT-ZUZCIYMTSA-N	307.821	4.833	50	1	DJGF	
CC/C=C/[C@H](CC)C[C@@]1(CC)C=C(CC)[C@@H](CC(=O)OC)OO1	205149954	SVIKESJVLMSASY-SEQSLPPWSA-N	324.461	4.748	50	1	DJGF	
C=C[C@]1(C)CC[C@H]2C(C)(C)[C@H](Br)CC[C@]2(C)O1	5811360	HWSCKALJGRRFMK-MXYBEHONSA-N	301.268	4.700	50	1	DJGF	biogenic
C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(OO)CCC[C@@]21C	2356461338	CCYPQHJIXNRDLM-ICBNADEASA-N	308.462	4.725	50	1	DJGF	
CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C(C=O)C[C@@H]21	2356677804	JIKPDGHCTOSDJA-SJFSSXKUSA-N	318.457	4.775	50	1	DJGF	
CC(C=CC=C(C)C=C[C@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=O	2356706680	PZBSUBCYUBCPQQ-MOPGFXCFSA-N	300.442	4.544	50	1	DJGF	
CC(C)(F)[C@H](Br)c1nc2cc(Cl)cc(F)c2[nH]1	587087412	QAIGCVLFZMURPQ-SECBINFHSA-N	323.568	4.540	50	1	DJGF	
C=CCc1c(CCl)nc2cccc3c2c1-c1ccccc1C3=O	587101728	LVHPAXUAGPBFDX-UHFFFAOYSA-N	319.791	4.914	50	1	DJGF	
COc1ccc([C@@H]2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)cc1	19912902	LKRQDKAESRBDSG-GOSISDBHSA-N	322.408	4.663	50	1	DJGF	
C=C(c1cccc2ccccc12)[C@@H]1COC2(CCCCC2)OO1	43511318	HRWHVFKCGPDFTF-IBGZPJMESA-N	310.393	4.860	50	1	DJGF	
C[C@]1(Cl)C[C@@](C)(Br)[C@@H](/C=C/Cl)C[C@H]1Cl	85776376	BUKVVQOGNPNDJN-VQIRCWNTSA-N	320.485	4.907	50	1	DJGF	
CC1(C)[C@@H](Cl)C(=CCCl)[C@H](Cl)C[C@H]1Br	2356560350	WMQLQCCLGFMTKH-HLTSFMKQSA-N	320.485	4.560	50	1	DJGF	
O=C/C=C/c1ccccc1OCc1c(Cl)cccc1Cl	40565176	JOTPHDVXDFVGKY-GQCTYLIASA-N	307.176	4.785	50	1	DJGF	
CC1(C)[C@H](Cl)/C(=C/CCl)[C@@H](Br)C[C@H]1Cl	253645652	LYWCAYROTMXQAJ-NOXQCFIESA-N	320.485	4.560	50	1	DJGF	
Br[C@H](c1ccccc1)c1cc2c3c(cccc3n1)CC2	587208627	WLIUNIUMNCVLDL-GOSISDBHSA-N	324.221	4.818	50	1	DJGF	
C=C1CCCC(C)(C)[C@@H]1CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1	42877255	ZZFAIQNFWFDKQO-OAFZBRQQSA-N	324.461	4.739	50	1	DJGF	
CC1(C)[C@H](Br)C[C@@H](Cl)/C(=C/CCl)[C@H]1Cl	238764040	WMQLQCCLGFMTKH-AEENODFFSA-N	320.485	4.560	50	1	DJGF	
CCc1[nH]c2c(C)cc(Cl)cc2c1CCBr	587624063	XKOBKZQCHHYMLH-UHFFFAOYSA-N	300.627	4.630	50	1	DJGF	
CCOC(=O)[C@@H](Cl)c1[nH]c2ccc([C@H](C)CC)cc2c1C	587638678	IMIZVPHXNDRGLT-BMIGLBTASA-N	307.821	4.833	50	1	DJGF	
CC(C)OP(=O)(CCCCCCN=C=S)OC(C)C	1772598654	SNBMCLWBWIQCNE-UHFFFAOYSA-N	307.396	4.693	50	1	DJGF	
C[C@@]1(OCC23CC4CC(CC(C4)C2)C3)CC2(CCCCC2)OO1	95575812	WSXPOJAUWIGZCU-NNGLDNROSA-N	320.473	4.990	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(=CC=O)C(=O)O	2356584170	VDJGJNIZFLWFMY-ZSXHRAQDSA-N	318.457	4.775	50	1	DJGF	
CC(C)=CC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccc([N+](=O)[O-])cc1	40428709	MEXHJHHIASHRQM-RBUKOAKNSA-N	311.381	4.736	50	1	DJGF	
CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C(C=O)C[C@@H]21	2356677803	JIKPDGHCTOSDJA-JRJVTICQSA-N	318.457	4.775	50	1	DJGF	
CC[C@@]1(CCCCl)CC(=O)c2ccc3c(c2O1)CCCC3	587498967	RIJXSYFJBCFQRQ-GOSISDBHSA-N	306.833	4.698	50	1	DJGF	
CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CCC=C(C=O)[C@]2(C)CC[C@H]1C	2356746836	ULLJDGCXCCTKEW-VUBSUSDNSA-N	318.457	4.775	50	1	DJGF	
C[C@H](CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C=O)=CCC[C@@H]21)CC(=O)O	2356819267	FATOHNIDRWSHBA-LDAIKLSLSA-N	320.473	4.855	50	1	DJGF	
C=C([C@H]1COC2(CCCCC2)OO1)C12CC3CC(CC(C3)C1)C2	44018542	UWSHAIHMYLCXPY-GSBYPIHSSA-N	318.457	4.766	50	1	DJGF	
CC(C)(CCl)[C@H]1c2ccsc2CCN1Cc1cccnc1	962995964	NUGNVRYRDHPCSF-MRXNPFEDSA-N	320.889	4.508	50	1	DJGF	
C/C(=C\C=O)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C	238783364	MGQCJMAMKIFKOH-MVLOFODDSA-N	306.490	4.905	50	1	DJGF	
Brc1ccc(SSc2nccs2)cc1	1857751645	KQZVIMICGAXAJE-UHFFFAOYSA-N	304.259	4.705	50	1	DJGF	
CCCC[C@H](C)C[C@]1(CC)C=C(CC)[C@H](CC(=O)OC)OO1	44418021	NADAFJAMWAJIRR-QILLFSRXSA-N	312.450	4.582	50	1	DJGF	
C=C1CCC[C@H]2[C@@](C)(C/C=C(/C=O)CC=O)[C@@H](C)CC[C@@]12C	29398294	GPKLPIBVWXEDDW-ZAYDDQNBSA-N	302.458	4.890	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H](C)C(=O)CC[C@@H]21	2356564915	IRUKOCYMTXOCLC-QQXMDYFESA-N	304.474	4.970	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(C=CBr)[C@H](Cl)C[C@@H]1Cl	2356778370	SXHBUXFDGVTGQV-KATARQTJSA-N	320.485	4.907	50	1	DJGF	
C=C(c1ccccc1)N(C(=O)CCl)c1c(C)cccc1CC	103198459	FFYGPSFQMVIPOH-UHFFFAOYSA-N	313.828	4.800	50	1	DJGF	
CC(=CC=O)CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C	2356487028	MGQCJMAMKIFKOH-RAUXBKROSA-N	306.490	4.905	50	1	DJGF	
ClC[C@@H](Cl)c1nc2ccc(Oc3ccccc3)cc2[nH]1	587007582	GJHSLYLZADCIER-GFCCVEGCSA-N	307.180	4.874	50	1	DJGF	
CC(C)(F)[C@H](Br)c1nc2cc3ccccc3cc2[nH]1	587086635	FUANOQBPKAEJSE-CYBMUJFWSA-N	321.193	4.900	50	1	DJGF	
Clc1cc2nc(CCCCBr)[nH]c2cc1Cl	586972175	JQQASGCCJJKZCJ-UHFFFAOYSA-N	322.033	4.587	50	1	DJGF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H](C=O)C(C=O)=CC[C@H]21	34193242	NPOWRDFGFIYMIY-TXTPUJOMSA-N	302.458	4.579	50	1	DJGF	
Cc1cc2c(cc1F)[C@](C)(CO[Si](C)(C)C(C)(C)C)NCC2	962095444	XATREANEIBJNGQ-SFHVURJKSA-N	323.528	4.517	50	1	DJGF	
C[C@@]1(CCl)CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587496436	CXVCAPZZCNLJMG-RBUKOAKNSA-N	318.844	4.698	50	1	DJGF	
C/C(=N\NC(=O)Nc1cccc2ccccc12)c1ccc(C)cc1	53295315	UMSWNHHANDMZFW-PXLXIMEGSA-N	317.392	4.694	50	1	DJGF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)CCC=C(C=O)[C@@]12C=O	2356381797	ZDYQJRZAQZKQKM-LEAZDLGRSA-N	302.458	4.890	50	1	DJGF	
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@@H]([C@@]21C)[C@@]3(C)C/C=C/C(C)(C)OO	263590354	TZAXEQXUKXMJSR-XAEREKJWSA-N	318.457	4.789	50	3	DJGF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)[C@@H]1CO1	15167368	VZOCRPSYJHCMSB-XYNBGEFLSA-N	302.458	4.699	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C=C(\C)C=O	238765776	QEISDWHCXPKVIH-AEGXBBEMSA-N	318.457	4.775	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccc(F)cc1N=C=S	587916978	VFBANQBATMHPHK-UHFFFAOYSA-N	317.772	4.622	50	1	DJGF	
C=C(C=C[C@@H](Cl)[C@](C)(Cl)C=CBr)CCl	2356796642	NJRNUHWBINHZRR-NXEZZACHSA-N	318.469	4.851	50	1	DJGF	
CCCC[C@H](CC)C[C@]1(C)C[C@H](CC)[C@H](CC(=O)OC)OO1	85775737	DTJLJWQVJZNNIS-NBOOPKSLSA-N	314.466	4.661	50	1	DJGF	
CC(C)(Cl)[C@H](Br)CC/C(=C/CCl)CCl	137876900	LAPBUZYJFWQRTR-BZJXQOFCSA-N	322.501	4.952	50	1	DJGF	
C=C(c1ccc(Cl)cc1)[C@@H]1CCOC2(CCCCC2)OO1	43620365	NZHJIBHHBQUMGL-INIZCTEOSA-N	308.805	4.751	50	1	DJGF	
C[C@@H]1O[C@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586916961	JDSFTWNVWWPPIH-SSDLBLMSSA-N	300.252	4.680	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CC/C(C)=C/C=O	238754072	MKJWSVYSMLJSSF-NTXOTOOJSA-N	302.458	4.890	50	1	DJGF	
COc1cc(C=CC=O)ccc1OCC=C(C)CCC=C(C)C	2356410306	HBULXZPQHOPQBO-UHFFFAOYSA-N	314.425	4.979	50	1	DJGF	
C[C@]1(/C=C/Cl)C[C@@](C)(Cl)[C@H](Cl)C[C@@H]1Br	86036207	RUGBKCUWZCCZDR-GXFJTLABSA-N	320.485	4.907	50	1	DJGF	
CC(=CC=O)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CC(=O)C[C@]12C	2356616419	VZPRTHXWRBQXOY-WSTZPKSXSA-N	302.458	4.890	50	1	DJGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@]12CC=C(C)[C@H](O)C2	2356832868	JWWGJCYJMFMMOZ-AEEMCCEDSA-N	304.474	4.681	50	1	DJGF	
CC/C=C/[C@H](CC)C[C@]1(CC)C=C(CC)[C@H](CC(=O)OC)OO1	224083023	SVIKESJVLMSASY-ZQUBWLBJSA-N	324.461	4.748	50	1	DJGF	
COc1ccc(/C(=C/C#N)c2cc(C)nc3ccccc23)cc1	1772636843	FLNFVWURPNUCNM-BOPFTXTBSA-N	300.361	4.507	50	1	DJGF	
COc1ccc(-c2[nH]c3ccc(C)cc3c2C=C(C#N)C#N)cc1	35088762	QQNLMXKQISQMDW-UHFFFAOYSA-N	313.360	4.582	50	1	DJGF	
O=C(c1coc2cc([N+](=O)[O-])ccc12)[C@@H](Cl)c1ccccc1	587280538	ZIBWHIYCDIPRSE-HNNXBMFYSA-N	315.712	4.504	50	1	DJGF	
CC(C)c1cc2c(cc1OO)[C@@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2	85558382	KIHIETVOAQUNLR-AZUAARDMSA-N	316.441	4.871	50	1	DJGF	
O=C/C=C/c1ccccc1OCc1ccc(Cl)c(Cl)c1	40564708	CWZQWDXKULRSRH-HWKANZROSA-N	307.176	4.785	50	1	DJGF	
O=C(CCCl)N1c2ccccc2Oc2ccc(Cl)cc21	653707451	WQZMAKKBCQOGPL-UHFFFAOYSA-N	308.164	4.739	50	1	DJGF	
CC=CC=CCCCCC[C@]1(C)C[C@@H](C)[C@@H](CC(=O)O)OO1	2356790115	FEHJIZDZFVLRLD-JFIYKMOQSA-N	310.434	4.659	50	1	DJGF	
C[C@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C=O)=CCC[C@@H]21	145277163	AFKYIBHTOFRQCN-GRLGQGAKSA-N	306.490	4.763	50	1	DJGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(C)c(Cl)cc3[nH]2)cc1	587187277	DHYMRXUMSUEFKT-RIYZIHGNSA-N	307.784	4.897	50	1	DJGF	
CCC=C[C@H](CC)C[C@]1(CC)C[C@H](CC)[C@@H](CC(=O)O)OO1	2356588629	YVVXYLLLKHONAG-LISAXSMJSA-N	312.450	4.739	50	1	DJGF	
CN(C)c1ccc(/C=C(\C#N)c2ccccc2C(F)(F)F)cc1	84655551	ULZYHUUJCSBIKA-SDNWHVSQSA-N	316.326	4.836	50	1	DJGF	
N#C/C(=C\c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2	653918454	NBKGJNYTRPOYBH-IZZDOVSWSA-N	318.159	4.786	50	1	DJGF	
C[C@@H](F)[C@@H](N)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587121874	AAOFOGLPSFGJNA-MLUIRONXSA-N	319.274	4.578	50	1	DJGF	
CCC(CC)[C@@]1(CCl)c2ccc(F)cc2C[C@@H]2CCCN21	963102147	KGYJMZSTVSQTBM-WMZOPIPTSA-N	309.856	4.717	50	1	DJGF	
C=C([C@@H](N=C=S)c1ccccc1)P(=O)(OCC)OCC	72106598	AKUBNZHPSCCBSM-CQSZACIVSA-N	311.343	4.610	50	1	DJGF	
Cc1ccc(SSc2n[nH]c(-c3ccc(C)cc3)n2)cc1	103213180	JJPUYDXZWZIZOH-UHFFFAOYSA-N	313.451	4.888	50	1	DJGF	
Cc1ccc2c3c(c4c(nc13)[C@@H](Cl)CC4)-c1ccccc1C2=O	586993053	KDNAIDHHPJBYPF-HNNXBMFYSA-N	319.791	4.981	50	1	DJGF	
Fc1ccc2c(Cc3ccccc3)c(CBr)[nH]c2c1	587632096	FQOKZQYXKOAYEW-UHFFFAOYSA-N	318.189	4.793	50	1	DJGF	
CCCCCC[C@H](Cl)[C@H](O)CCCCCCCC(=O)O	13386206	ZVJSWTPSSQCNAZ-LSDHHAIUSA-N	306.874	4.740	50	1	DJGF	biogenic
CC(C)(C)[Si](C)(C)Oc1ccc(-c2nnc(S)s2)cc1	170123659	CMLJMCBEQZOTNY-UHFFFAOYSA-N	324.547	4.878	50	1	DJGF	
CC1=C(/C=C/C(C=O)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1	34962022	XTTUSBQFKZWUJV-WMBSQONYSA-N	314.425	4.782	50	1	DJGF	
COOC1(OOC(C)(C)OC)CCCCCCCCCCC1	38158837	BFYTYAJNSKEVOR-UHFFFAOYSA-N	318.454	4.896	50	1	DJGF	
C/C(=C\C=O)CC[C@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C	166295616	MGQCJMAMKIFKOH-FECRCKMQSA-N	306.490	4.905	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(Br)[C@@H](C=CCl)C[C@@H]1Cl	2356452052	BUKVVQOGNPNDJN-XKNYDFJKSA-N	320.485	4.907	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC=O	34245503	TZCSIFOYBLPUIF-WWOBORMLSA-N	302.458	4.890	50	1	DJGF	endogenous,in-man
C=C(c1ccc(Cl)cc1)[C@H]1CCOC2(CCCCC2)OO1	43620366	NZHJIBHHBQUMGL-MRXNPFEDSA-N	308.805	4.751	50	1	DJGF	
C/C(=C/C(=O)O)CC[C@H]1C(C=O)=CC[C@H]2C(C)(C)CCC[C@@]21C	238788416	CBCDVHFJIXYOLH-CRTFNBAWSA-N	318.457	4.775	50	1	DJGF	
CC(C)(F)[C@@H](Br)c1nc2cc(Cl)c(F)cc2[nH]1	587087774	UBNLTHYOIKBQMT-VIFPVBQESA-N	323.568	4.540	50	1	DJGF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C/C=C(/C=O)CC=O	1483194	TZCSIFOYBLPUIF-STRKQWOQSA-N	302.458	4.890	50	1	DJGF	endogenous,in-man
FS(F)(F)(F)(F)c1ccc2nc([C@@H]3CCOC3)[nH]c2c1	586911322	GZFDWBKGLIRDNY-SSDOTTSWSA-N	314.279	4.724	50	1	DJGF	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/C#N)CC[C@@H]12	40812421	SYFVMLBYEILJRZ-KEJRKCQQSA-N	323.436	4.707	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C=O)=CC(=O)O	2356487780	LUZARHTWSOXFLP-RARDXLECSA-N	318.457	4.775	50	1	DJGF	
C/C(=C/C=O)CC[C@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C	166295372	MGQCJMAMKIFKOH-VNKDJVKDSA-N	306.490	4.905	50	1	DJGF	
C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\C=O)CC=O	169308824	GPKLPIBVWXEDDW-BYZHBLFNSA-N	302.458	4.890	50	1	DJGF	
Cc1nc2cccc3c2c(c1CCCCl)-c1ccccc1C3=O	587103354	GDBYKWHWQOXHJH-UHFFFAOYSA-N	321.807	4.926	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccc(CCl)cc1C	587901313	ZALWPRKXDVFUDZ-UHFFFAOYSA-N	305.204	4.796	50	1	DJGF	
CC(C=O)=CCC[C@@H](C)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	2356423794	KTMRENYEKLIDBV-WVSUBDOOSA-N	320.473	4.696	50	1	DJGF	
C[C@]1(OCC23CC4CC(CC(C4)C2)C3)CC2(CCCCC2)OO1	95575811	WSXPOJAUWIGZCU-GSBYPIHSSA-N	320.473	4.990	50	1	DJGF	
CC1=C(C#N)[C@H](c2ccc(C)cc2)C2=C(O)c3ccccc3C2=N1	104703733	NCEITDDLIZXGGX-SFHVURJKSA-N	312.372	4.662	50	1	DJGF	
C=CCc1c(CBr)[nH]c2ccc(F)c(Cl)c12	587628539	UZMSDPFQYYECSX-UHFFFAOYSA-N	302.574	4.584	50	1	DJGF	
C/C(=C\C=O)CC[C@]1(C)C2=C(CC[C@H]1C)C(C)(C)[C@@H](O)CC2	14454474	YNLONQYDPWSMSG-RBVVFWQYSA-N	304.474	4.826	50	1	DJGF	
N#C/C(=C\c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2	653917208	ZEGFVETYSQFANC-LFYBBSHMSA-N	318.159	4.786	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C=O)=CC(=O)O	2356487781	LUZARHTWSOXFLP-ZSXHRAQDSA-N	318.457	4.775	50	1	DJGF	
COc1cc(/C=C/C=O)ccc1OC/C=C(\C)CCC=C(C)C	39560145	HBULXZPQHOPQBO-YIERNNEGSA-N	314.425	4.979	50	1	DJGF	
BrCc1nc2ccc(Sc3ccccc3)cc2[nH]1	586971954	AURYREAPWXIHLT-UHFFFAOYSA-N	319.227	4.609	50	1	DJGF	
Clc1cc(Cl)c2[nH]c(CCCCBr)nc2c1	586972136	HPWINBNWMRRUHC-UHFFFAOYSA-N	322.033	4.587	50	1	DJGF	
COc1ccc(C(=CC#N)c2cc(C)nc3ccccc23)cc1	1857628405	FLNFVWURPNUCNM-UHFFFAOYSA-N	300.361	4.507	50	1	DJGF	
CC(C)CC[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587499313	SENXTNDEHQUQDQ-IBGZPJMESA-N	320.860	4.944	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1cccc2c1CC[C@H]2Cl	587911587	WJAKICKFWNYEAL-QGZVFWFLSA-N	317.215	4.975	50	1	DJGF	
C=C[C@@]1(C)CC[C@H]([C@](C)(O)/C=C/C=C(\C)C=O)C[C@@H]1C(=C)C	166165910	QJARGKVEXXKZOK-BFFVDYHGSA-N	302.458	4.624	50	1	DJGF	
C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@](C)(OO)CCC[C@]12C	238765931	CCYPQHJIXNRDLM-UURKPOQGSA-N	308.462	4.725	50	1	DJGF	
CC(C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C)=CC=O	2356339975	CYVVUYORRQQAQE-LJQANCHMSA-N	300.442	4.688	50	1	DJGF	
O=[N+]([O-])c1ccc2c(CCl)c(-c3ccc(F)cc3F)[nH]c2c1	587646089	SUXNPVXTGYXGEN-UHFFFAOYSA-N	322.698	4.760	50	1	DJGF	
C/C1=C\C[C@H](O)/C(C=O)=C/[C@@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C	15210690	VPJVJMGXZXEERF-FWLBMXHZSA-N	302.458	4.602	50	1	DJGF	
CC1=C(C#N)[C@@H](c2ccc(C)cc2)C2=C(O)c3ccccc3C2=N1	104703730	NCEITDDLIZXGGX-GOSISDBHSA-N	312.372	4.662	50	1	DJGF	
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@]3(C)C/C=C/C(C)(C)OO)[C@@]21C	263590353	TZAXEQXUKXMJSR-ATMNWVOGSA-N	318.457	4.789	50	3	DJGF	
S=C(SSc1cccc2ccccc12)N1CCCC1	1857634320	YXBULGXROZSESR-UHFFFAOYSA-N	305.493	4.961	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@H]1O[C@]12C	2356751749	LSNASGQUVFPPLR-BZIXAJQCSA-N	304.474	4.922	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(Br)[C@H](C=CCl)C[C@@H]1Cl	2356452051	BUKVVQOGNPNDJN-KATARQTJSA-N	320.485	4.907	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC=C(C=O)CC=O	2356559857	ONWPIJATRKQYNM-AFYVEPGGSA-N	302.458	4.890	50	1	DJGF	
CCCCC(CCCC)NNC(=O)c1ccc2ccccc2c1	40938748	FBGWCRGFTOMMHR-UHFFFAOYSA-N	312.457	4.823	50	1	DJGF	
CC[C@@H](C)OP(=O)(CCCCN=C=S)O[C@H](C)CC	1772627858	NROREUDVLHPKSY-CHWSQXEVSA-N	307.396	4.693	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C	2356482209	IPUDTZHFTXAGEG-LQJIQPLVSA-N	318.457	4.775	50	1	DJGF	
O=C(CCl)c1ccccc1Cc1cccc(C(F)(F)F)c1	1857606090	YYSRGSOXZLMHDM-UHFFFAOYSA-N	312.718	4.718	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccc(N=C=S)cc1F	587916607	OXKBZAAFEFXAPO-UHFFFAOYSA-N	317.772	4.622	50	1	DJGF	
CC1=CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CC/C(C)=C/C=O	238745196	VZPRTHXWRBQXOY-NTXOTOOJSA-N	302.458	4.890	50	1	DJGF	
CC1(C)[C@H]2CC[C@@H]3CCSSCCC4=C(C2)[C@]31CC4=O	2356468898	UTBSHRZVHGGYCP-PEBVRCNWSA-N	308.512	4.874	50	1	DJGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(Cl)c(F)cc3[nH]2)cc1	587187529	IFQNBCXCGDQNAX-SDQBBNPISA-N	311.747	4.728	50	1	DJGF	
O=C1C[C@](CCl)(C2CCCC2)Oc2c1ccc1c2CCCC1	587499480	UCBRNNJFGPKSFX-IBGZPJMESA-N	318.844	4.698	50	1	DJGF	
ClCc1nc2cccc(-c3cc4c5c(cccc5n3)CC4)c2o1	587209320	NIUUSWQEGGIHIB-UHFFFAOYSA-N	320.779	4.880	50	1	DJGF	
C=CC=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	2356725296	CQRVOJKIRCURAT-UHFFFAOYSA-N	315.376	4.680	50	1	DJGF	
CC(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@@](C)(OO)CCC[C@]21C	238746558	UABNYCNBLCAAST-MKXGPGLRSA-N	304.430	4.553	50	1	DJGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(Cl)cc(F)c3[nH]2)cc1	587189087	ZRFCSUZZIAZKPC-WUXMJOGZSA-N	311.747	4.728	50	1	DJGF	
CC1(C)[C@H](Br)C[C@@H](Cl)C(=CCCl)[C@H]1Cl	2356560351	WMQLQCCLGFMTKH-IWSPIJDZSA-N	320.485	4.560	50	1	DJGF	
O=[N+]([O-])c1ccc2c(CCl)c(-c3ccccc3F)[nH]c2c1	587645841	MARCKSXOYSOWHR-UHFFFAOYSA-N	304.708	4.621	50	1	DJGF	
N[C@@H](c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)C1CC1	587255579	LODYAKNNAFWZJB-SNVBAGLBSA-N	313.295	4.630	50	1	DJGF	
C/C(=C/C=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@H](C)C(=O)CC[C@H]12	86035820	IRUKOCYMTXOCLC-YCQFRGCZSA-N	304.474	4.970	50	1	DJGF	
COc1ccc2c(C=C(C#N)C#N)c(-c3ccc(C)cc3)[nH]c2c1	35088767	OGGSWTWAEAWKES-UHFFFAOYSA-N	313.360	4.582	50	1	DJGF	
C[C@H]1CCC[C@@]2(C1)C[C@@](C)(CCOCc1ccccc1)OO2	42852024	IDCKVARGJWZJOA-QXAKKESOSA-N	304.430	4.653	50	1	DJGF	
O=C(Cl)c1ccc(C(=O)c2coc3ccc(Cl)cc23)cc1	587278636	PPFSXYDITGPMRA-UHFFFAOYSA-N	319.143	4.696	50	1	DJGF	
Fc1cc2c(CCCl)c(CCCCl)[nH]c2cc1Cl	587627996	DZPGZNIJHXDAHQ-UHFFFAOYSA-N	308.611	4.913	50	1	DJGF	
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@]3(C)C/C=C/C(C)(C)OO)[C@]21C	263590355	TZAXEQXUKXMJSR-ZMFQQVKUSA-N	318.457	4.789	50	3	DJGF	
Cc1cc(Cl)cc2nc([C@@H](Br)C(C)(C)F)[nH]c12	587086723	HKYYFYFXLBISQR-SNVBAGLBSA-N	319.605	4.709	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1cccc2c1CC[C@@H]2Cl	587911586	WJAKICKFWNYEAL-KRWDZBQOSA-N	317.215	4.975	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC=C(C=O)CC=O	2356729276	TZCSIFOYBLPUIF-GGPKGHCWSA-N	302.458	4.890	50	1	DJGF	
C=C(C=C[C@@H](Cl)[C@@](C)(Cl)C=CBr)CCl	2356796647	NJRNUHWBINHZRR-ZJUUUORDSA-N	318.469	4.851	50	1	DJGF	
C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](OO)C[C@@H]2C(C)(C)CCC[C@@]12C	2356342045	FVWMAXFFGJNFQF-QKMNUUQDSA-N	322.489	4.971	50	1	DJGF	
C=C[C@](C)(Cl)[C@H](Cl)C=C[C@@](C)(Cl)CBr	2356813548	CHYRRVXANSEUSV-BBBLOLIVSA-N	320.485	4.726	50	1	DJGF	
O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C(Cl)Cl	95561874	CYZPBDVFFSZRTK-UHFFFAOYSA-N	314.599	4.749	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC=C(C=O)CC(=O)O	2356542017	RRVWWISJQFUJSD-QOJCHSLYSA-N	318.457	4.775	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C=O)CC(=O)O	2356655165	ZAWWSYIDZKWRAI-MBOZVWFJSA-N	318.457	4.775	50	1	DJGF	
C=C[C@@]1(C)CC[C@@]2(O)[C@]3(CC[C@@]4(OO3)C(C)(C)CCC[C@]24C)C1	206721084	UWEWYWFHCIKFMR-LJDSDSDDSA-N	320.473	4.543	50	1	DJGF	
CCCCCC[C@H](Cl)[C@@H](O)CCCCCCCC(=O)OC	2356564443	PBBBLLMHVZQNOV-HOTGVXAUSA-N	320.901	4.829	50	1	DJGF	
CC(C)[C@@H]1CC[C@]2(C)[C@H](Br)CC[C@@]3(C)O[C@@]23C1	2356789257	DBYWYNHWYVAZJR-RYPNDVFKSA-N	301.268	4.534	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C=O)CC(=O)O	2356655167	ZAWWSYIDZKWRAI-SQGPQFPESA-N	318.457	4.775	50	1	DJGF	
O=[N+]([O-])c1ccc2c(Oc3ccccc3)c(CCl)[nH]c2c1	587644893	QBZSKEFJHGCGHF-UHFFFAOYSA-N	302.717	4.607	50	1	DJGF	
C=C(C=O)[C@H]1CC=C(C)CCC=C(C)CCC=C(C)[C@H](O)C1	2356789935	DWYGBAIZBIUROL-VQTJNVASSA-N	302.458	4.912	50	1	DJGF	
Clc1ccccc1C1OOC(c2ccccc2Cl)OO1	43617314	DMWFESUESRBZIK-UHFFFAOYSA-N	313.136	4.601	50	1	DJGF	
CCc1ccc(C2OOC(c3ccc(C(C)C)cc3)OO2)cc1	43072079	BSEFHTGTSOVQMR-UHFFFAOYSA-N	314.381	4.980	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/C=O	209716121	DMAYHYDGHPCXIT-AKZLODSSSA-N	304.474	4.683	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(C=CCl)[C@H](Cl)C[C@@H]1Br	2356379004	ZXRVNNDUSZKNEH-JXUBOQSCSA-N	320.485	4.907	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(/C=C/Cl)[C@H](Br)C[C@@H]1Cl	44308090	RUGBKCUWZCCZDR-QKDZJIMASA-N	320.485	4.907	50	1	DJGF	
CC[C@H](C)OP(=O)(CCCCN=C=S)O[C@@H](C)CC	1772627860	NROREUDVLHPKSY-STQMWFEESA-N	307.396	4.693	50	1	DJGF	
CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](C=O)[C@]2(C)CC/C(C)=C\C=O	238734214	GFRWNCUQTMDADX-PGVYFQRJSA-N	302.458	4.890	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C=O)CCO	2356522151	XSXWJVLHAJXGAX-QWFCFKBJSA-N	304.474	4.683	50	1	DJGF	
Clc1ccc(C2OOC(c3ccc(Cl)cc3)OO2)cc1	44138166	VAMASNLMTCWDGY-UHFFFAOYSA-N	313.136	4.601	50	1	DJGF	
CCc1cccc(CC)c1NNC(=O)c1ccc(C(C)(C)C)cc1	653746386	BMARJISUWISYJN-UHFFFAOYSA-N	324.468	4.866	50	1	DJGF	
C[C@@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C=O)=CCC[C@@H]21	13402509	AFKYIBHTOFRQCN-CVYSASLGSA-N	306.490	4.763	50	1	DJGF	
CC(C=CC=C(C)C=C[C@H]1C(C)=C[C@H](O)CC1(C)C)=CC=O	2356706681	PZBSUBCYUBCPQQ-OALUTQOASA-N	300.442	4.544	50	1	DJGF	
FS(F)(F)(F)(F)c1ccc2nc(C3=COCC3)[nH]c2c1	586912027	BXDZFVNHEYRFFD-UHFFFAOYSA-N	312.263	4.982	50	1	DJGF	
C=C(c1ccc(Cl)cc1)[C@]1(C)COC2(CCCCC2)OO1	43226392	IPDWLQNSEHMSRE-INIZCTEOSA-N	308.805	4.751	50	1	DJGF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@@]2(C)CCC=C(C=O)[C@]12C=O	2356381796	ZDYQJRZAQZKQKM-IJXRJRJASA-N	302.458	4.890	50	1	DJGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(Cl)cc(C)c3[nH]2)cc1	587187802	KXHWDTCKPWBCIF-RIYZIHGNSA-N	307.784	4.897	50	1	DJGF	
CC1(C)[C@H](Br)C[C@H](Cl)C(=CCCl)[C@H]1Cl	2356560349	WMQLQCCLGFMTKH-DJLDLDEBSA-N	320.485	4.560	50	1	DJGF	
C=C1CCC[C@@H]2[C@@](C)(C/C=C(/C=O)CC=O)[C@@H](C)CC[C@@]12C	38148080	GPKLPIBVWXEDDW-MLKCUPCRSA-N	302.458	4.890	50	1	DJGF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC(C)=CC=O	2356460809	KLAGFFXRUOBTMA-PIKOESSRSA-N	318.457	4.775	50	1	DJGF	
Cc1cc2nc([C@@H](Br)C(C)(C)F)[nH]c2cc1Cl	587087950	ZOKXLCDGNZJIEH-SNVBAGLBSA-N	319.605	4.709	50	1	DJGF	
CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)CCCC2(C)C)=C\C=O	29340355	PRYIAILXIVFMGU-GJBIOOFZSA-N	300.442	4.928	50	1	DJGF	
CO[C@]1(c2ccc(Cl)cc2)C=CC2(CCCCCC2)OO1	38158529	HUSUWXQPNXFHCW-QGZVFWFLSA-N	308.805	4.750	50	1	DJGF	
O=C(O)c1cccc2c(CCl)c(-c3ccc(F)cc3F)[nH]c12	587637576	LDHSZCKFBZKLNF-UHFFFAOYSA-N	321.710	4.550	50	1	DJGF	
CC(C)C[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587496787	FRCGFGMDYSJADD-GOSISDBHSA-N	306.833	4.554	50	1	DJGF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CCC=C(C)C=O	2356675154	IZPZMCUUESWEKU-YSTOQKLRSA-N	304.474	4.683	50	1	DJGF	
O=C1C[C@@]2(CCCCC[C@@H]2Cl)Oc2c1ccc1c2CCCC1	587501408	SCLVRCBJWAHDEA-PKOBYXMFSA-N	318.844	4.841	50	1	DJGF	
CC(C)C1=C2[C@@H]3CC=C(C=O)CC(=O)[C@]3(C)CC[C@@]2(C)CC1	14619195	AVJLILJQVZOXPN-PWIZWCRZSA-N	300.442	4.644	50	1	DJGF	biogenic
CC(C=C[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C)=CC=O	2356595232	YHBFRGBMNZJQNZ-PIKOESSRSA-N	304.474	4.681	50	1	DJGF	
O=C(Nc1ccc(N=C=S)cc1)c1ccc2ccccc2c1O	169323631	LRICJXUWOIQWPU-UHFFFAOYSA-N	320.373	4.532	50	1	DJGF	
CC(C)(F)[C@@H](Br)c1nc2cc(Cl)cc(F)c2[nH]1	587087419	QAIGCVLFZMURPQ-VIFPVBQESA-N	323.568	4.540	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(C=CCl)[C@@H](Cl)C[C@@H]1Br	2356379006	ZXRVNNDUSZKNEH-XKNYDFJKSA-N	320.485	4.907	50	1	DJGF	
CC(C)(C)c1ccc2nc(/C(C#N)=C/c3ccccc3)[nH]c2c1	587187232	FCOSFATYFNCWAK-RVDMUPIBSA-N	301.393	4.925	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1N=C=S	587916114	CMONIQNHZJRIGY-UHFFFAOYSA-N	317.772	4.622	50	1	DJGF	
CC(C)C1=C2[C@@H]3CC=C(C=O)CC(=O)[C@@]3(C)CC[C@@]2(C)CC1	14619193	AVJLILJQVZOXPN-DBVUQKKJSA-N	300.442	4.644	50	1	DJGF	biogenic
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H](C=O)C(C=O)=CC[C@@H]21	34193240	NPOWRDFGFIYMIY-YSDSKTICSA-N	302.458	4.579	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(CCl)c1	587904253	GPUYOPPKQZZCMK-UHFFFAOYSA-N	305.204	4.796	50	1	DJGF	
CC=CC=CCCCCC[C@]1(C)C[C@H](C)[C@H](CC(=O)O)OO1	2356790118	FEHJIZDZFVLRLD-XYJFISCASA-N	310.434	4.659	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CC/C(C)=C\C=O	238768934	MKJWSVYSMLJSSF-JLRYAYOWSA-N	302.458	4.890	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1O[C@@]12C	2356751751	LSNASGQUVFPPLR-FFDFYAMSSA-N	304.474	4.922	50	1	DJGF	
Cn1cc(/C(C#N)=C/c2cccc3cnccc23)c2ccccc21	1857653032	XZPJQVNCVOCCEQ-GZTJUZNOSA-N	309.372	4.791	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C=O)=CC(=O)O	2356746706	MJYWITJYGIRBDN-ZSXHRAQDSA-N	318.457	4.775	50	1	DJGF	
CCCC[C@H](CC)C[C@@]1(CC)C=C(CC)[C@H](CC(=O)O)OO1	14140677	CRQZQZVUKMYCRH-ZVZYQTTQSA-N	312.450	4.883	50	1	DJGF	biogenic
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)[C@@H](O)CC1	34206309	NCIHLRCJOBKKAL-AANQUGCPSA-N	300.442	4.688	50	1	DJGF	endogenous,in-man
CCCCCC[C@H]1CC[C@@H]2C=CC(=O)C[C@@]23CC[C@H](CCl)N13	166167439	UZBYKWBWNFECAL-NTDBWNAOSA-N	323.908	4.706	50	1	DJGF	
CCCCSSc1nnc(-c2ccc(Cl)cc2)o1	1857606032	ORAOCIMKUCUGFK-UHFFFAOYSA-N	300.836	4.930	50	1	DJGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc4nc(C)ccc4c3[nH]2)cc1	587187867	LSGISPNEAHBWPH-WJDWOHSUSA-N	324.387	4.792	50	1	DJGF	
CC1=C(C=O)C[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)CC[C@@]12C	238774812	JIKPDGHCTOSDJA-OHGCEXCKSA-N	318.457	4.775	50	1	DJGF	
CCCOc1ccccc1/C=C(\C#N)c1cc(OC)cc(OC)c1	1772617216	ZZASZDRVXHDSEZ-LICLKQGHSA-N	323.392	4.557	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1cc(CCl)ccc1C	587899935	HOKYFFZBJIGLSP-UHFFFAOYSA-N	305.204	4.796	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C=O)=CC(=O)O	2356487779	LUZARHTWSOXFLP-QOJCHSLYSA-N	318.457	4.775	50	1	DJGF	
CCCC[C@H](CC)C[C@]1(CC)C=C(CC)[C@H](CC(=O)O)OO1	14140673	CRQZQZVUKMYCRH-QILLFSRXSA-N	312.450	4.883	50	1	DJGF	biogenic
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](Cl)CC3	587103144	FBYWDIBXKWFGHR-CQSZACIVSA-N	305.764	4.672	50	1	DJGF	
COc1cccc([C@H]2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)c1	19802052	GJQMKDPXGKZVCC-SFHVURJKSA-N	322.408	4.663	50	1	DJGF	
O=[N+]([O-])c1cccc2[nH]c(CCl)c(-c3ccccc3F)c12	587645866	MXRGWYLOKHMHKW-UHFFFAOYSA-N	304.708	4.621	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1cc(N=C=S)ccc1F	587916152	DJQSAAYWAFDSST-UHFFFAOYSA-N	317.772	4.622	50	1	DJGF	
CC(C)=CCC[C@]1(C)CCC[C@]2(C)[C@H](C=O)C(C=O)=CC[C@H]12	238746543	CJRSLLMDIKKFIM-UAFMIMERSA-N	302.458	4.890	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC=C(C=O)CC=O	2356422648	GPKLPIBVWXEDDW-MTFMMBMASA-N	302.458	4.890	50	1	DJGF	
CC1=C(C/C=C(\C)CC/C=C(\C)C=O)C(=O)c2ccccc2C1=O	28704753	LJFSUOSAQJSUPZ-GGQZXFEVSA-N	322.404	4.644	50	1	DJGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(Cl)c(C)c3[nH]2)cc1	587188923	YKERFNRZARDWDM-NTEUORMPSA-N	307.784	4.897	50	1	DJGF	
CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C=O)=CCC[C@@H]21	2356746834	ULLJDGCXCCTKEW-QOJCHSLYSA-N	318.457	4.775	50	1	DJGF	
C=C([C@H](N=C=S)c1ccccc1)P(=O)(OCC)OCC	72106597	AKUBNZHPSCCBSM-AWEZNQCLSA-N	311.343	4.610	50	1	DJGF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@@]2(C)CCC=C(C=O)[C@@]12C=O	2356381794	ZDYQJRZAQZKQKM-FFGOWVMKSA-N	302.458	4.890	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@H]1CC/C(C)=C\C=O	95912036	IFKXEBZUDRLRFD-MWAJFHMBSA-N	304.474	4.681	50	1	DJGF	biogenic,in-vitro
O=C1C[C@@H](CCCCCCl)Oc2c1ccc1c2CCCC1	587495922	AWFRYWQTMLREJQ-CQSZACIVSA-N	306.833	4.698	50	1	DJGF	
C[C@H]1CCC2=C(CCCC2(C)C)[C@]1(C)CCC(C=O)=CC(=O)O	2356379921	LQVWGTLJFDCAOZ-VBKZILBWSA-N	318.457	4.919	50	1	DJGF	
CC(C)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	43470194	CHRGKBHSULQBCA-UHFFFAOYSA-N	306.446	4.660	50	1	DJGF	
CC=C(c1ccccc1)N(C(=O)CCl)c1c(C)cccc1C	1857626542	ZOABMCGPPQLHKW-UHFFFAOYSA-N	313.828	4.936	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=CC=O)CO	2356552633	XVPYSVWPVBKORI-VBSBHUPXSA-N	304.474	4.683	50	1	DJGF	
COc1ccc(-c2nc3cccc4c3c(c2CCCl)CC4)cc1	587209239	LDWJSOJUGFLUPO-UHFFFAOYSA-N	323.823	4.790	50	1	DJGF	
CCCc1c(O)ccc2c1O[C@]1(CCCCC[C@@H]1Cl)CC2=O	587462040	ORKSRENEJRJSHE-FUHWJXTLSA-N	322.832	4.620	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C=O)=CC(=O)O	2356487778	LUZARHTWSOXFLP-JQERWDHBSA-N	318.457	4.775	50	1	DJGF	
CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=O	2356427158	QPRQNCDEPWLQRO-SFHVURJKSA-N	300.442	4.688	50	1	DJGF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2CC=C(C=O)[C@@H]1C=O	59779100	NPOWRDFGFIYMIY-GCLMUHHRSA-N	302.458	4.579	50	1	DJGF	
N#C/C(=C/c1ccccc1)c1nc2ccc(C(F)(F)F)cc2[nH]1	587186944	BDOGKPQOANUGRK-WQLSENKSSA-N	313.282	4.646	50	1	DJGF	
C=C[C@]1(C)CC[C@H]([C@](C)(O)C=CC=C(C)C=O)C[C@H]1C(=C)C	2356508788	QJARGKVEXXKZOK-VNTMZGSJSA-N	302.458	4.624	50	1	DJGF	
CCC=C[C@H](CC)C[C@]1(CC)C=C(CC)[C@H](CC(=O)O)OO1	2356623649	ZQUICPBUMISQIC-QILLFSRXSA-N	310.434	4.659	50	1	DJGF	
Clc1ccc(SSc2n[nH]c(-c3ccccc3)n2)cc1	103213174	JFCSFSWWFYDTJJ-UHFFFAOYSA-N	319.842	4.925	50	1	DJGF	
C=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@]12CCC(C)=C(C)C2	238788146	XPQMLHZRJMEVJN-FMKPAKJESA-N	313.279	4.604	50	1	DJGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O[Si](C)(C)C)[C@H]2C1	195119090	UBLNKBPILVNREJ-XMTFNYHQSA-N	308.538	4.958	50	1	DJGF	
O=C(CCCCBr)c1coc2ccc(Cl)cc12	587275659	DCMAGORHUKSNBT-UHFFFAOYSA-N	315.594	4.834	50	1	DJGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(C(C)(C)C)nc3[nH]2)cc1	587188129	OIGUVWHORLWASZ-PTNGSMBKSA-N	316.408	4.628	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C/C=C(/C=O)CC=O	197983225	TZCSIFOYBLPUIF-ISHNMNSGSA-N	302.458	4.890	50	1	DJGF	endogenous,in-man
Cc1c(CCCCl)nc2cccc3c2c1-c1ccccc1C3=O	587103539	JBSHUNMXYXXYJC-UHFFFAOYSA-N	321.807	4.926	50	1	DJGF	
Fc1cccc2[nH]c(CBr)c(CC3CCCC3)c12	587633153	YXIXICREIIBPOO-UHFFFAOYSA-N	310.210	4.935	50	1	DJGF	
CCO/C(C)=C(\C#N)c1nc(-c2ccc(SC)cc2)cs1	587924806	JZCKHKVGWWMTIR-SDNWHVSQSA-N	316.451	4.823	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CC/C=C(\C)C=O	238733511	IZPZMCUUESWEKU-RSBJXSAISA-N	304.474	4.683	50	1	DJGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc4c(c3[nH]2)CCCC4)cc1	587188404	RLYIVDCSQDIDJU-SFQUDFHCSA-N	313.404	4.814	50	1	DJGF	
CC(C)(C)[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587498487	NXNXRADFNHQYOS-GOSISDBHSA-N	306.833	4.554	50	1	DJGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc4c(c3[nH]2)CCCC4)cc1	587188403	RLYIVDCSQDIDJU-ATVHPVEESA-N	313.404	4.814	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccc(F)cc1CCl	587917009	WVQCLPWANZTAGM-UHFFFAOYSA-N	309.167	4.626	50	1	DJGF	
CC(C)(F)[C@H](Br)c1nc2cc(Cl)c(F)cc2[nH]1	587087773	UBNLTHYOIKBQMT-SECBINFHSA-N	323.568	4.540	50	1	DJGF	
C[C@@H]1CCC[C@@]2(C1)C[C@@](C)(CCOCc1ccccc1)OO2	42852021	IDCKVARGJWZJOA-BHIYHBOVSA-N	304.430	4.653	50	1	DJGF	
CC1=C(C=O)C[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)O)[C@H](C)CC[C@@]12C	85662273	OACSWPFHEOKUGW-IKWNAHHTSA-N	320.473	4.855	50	1	DJGF	
CC1=CCC[C@@H]2[C@@](C)(CC/C(=C\C=O)C(=O)O)[C@H](C)CC[C@@]12C	238777549	VDJGJNIZFLWFMY-MTNWJFRSSA-N	318.457	4.775	50	1	DJGF	
CCCc1c(O)ccc2c1O[C@](CCl)(CCC(C)C)CC2=O	587457707	BJRFENGDGZVAOE-GOSISDBHSA-N	324.848	4.724	50	1	DJGF	
CC=CC=CCCCCC[C@]1(C)C[C@@H](C)[C@H](CC(=O)O)OO1	2356790117	FEHJIZDZFVLRLD-SOLBZPMBSA-N	310.434	4.659	50	1	DJGF	
CC=CCC=CC[C@@H]1O[C@H]([C@@H](Br)CC)C[C@H]1Cl	2356780994	HJOPXKRSQPLLFO-CRWXNKLISA-N	321.686	4.837	50	1	DJGF	
CO[C@@]1(c2ccc(Cl)cc2)C=CC2(CCCCCC2)OO1	38158530	HUSUWXQPNXFHCW-KRWDZBQOSA-N	308.805	4.750	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C=C(\C=O)CC=O	14927937	GPKLPIBVWXEDDW-GKOHEDNBSA-N	302.458	4.890	50	1	DJGF	
Clc1cccc(C2OOC(c3cccc(Cl)c3)OO2)c1	43617225	QIELESZPKJFFCW-UHFFFAOYSA-N	313.136	4.601	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(C)=C\C=O	238738784	IFKXEBZUDRLRFD-XOAHBXDNSA-N	304.474	4.681	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@@H]1CCC(C)=CC=O	2356567210	MKJWSVYSMLJSSF-QWFCFKBJSA-N	302.458	4.890	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(C=CCl)[C@@H](Br)C[C@H]1Cl	2356586912	RUGBKCUWZCCZDR-JXUBOQSCSA-N	320.485	4.907	50	1	DJGF	
FC(F)(F)c1cc2nc([C@@H](Cl)CCl)[nH]c2cc1Cl	587008975	TVTRSUUTXVJSGQ-LURJTMIESA-N	317.525	4.754	50	1	DJGF	
CC(C)(C)c1cccc2nc(/C(C#N)=C\c3ccccc3)[nH]c12	587187991	NFNKXWVGHJYLCS-QINSGFPZSA-N	301.393	4.925	50	1	DJGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(Cl)c(C)c3[nH]2)cc1	587188925	YKERFNRZARDWDM-ZROIWOOFSA-N	307.784	4.897	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C=O)[C@H]1CO1	2356624978	VZOCRPSYJHCMSB-JRBPQWBISA-N	302.458	4.699	50	1	DJGF	
Cc1cc(C)c2c(c1C)C[C@H](Br)[C@@](C)(Cl)CC2	85772393	HYWGYRFAZLZDKX-GJZGRUSLSA-N	315.682	4.862	50	1	DJGF	
CC(C=O)=CCC[C@H](C)CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	2356423793	KTMRENYEKLIDBV-DZIWXPPMSA-N	320.473	4.696	50	1	DJGF	
CC(C)=CCC[C@]1(C)CCC[C@]2(C)[C@H](C=O)C(C=O)=CC[C@@H]12	238769300	CJRSLLMDIKKFIM-IYWMVGAKSA-N	302.458	4.890	50	1	DJGF	
O=[N+]([O-])c1ccc2c(CCCl)c(-c3ccccc3)[nH]c2c1	587644998	UCWKXCGLLGVWSE-UHFFFAOYSA-N	300.745	4.524	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@H]1CCC(C)=CC=O	2356544902	IFKXEBZUDRLRFD-GNBUJSLZSA-N	304.474	4.681	50	1	DJGF	
CC(=CC=O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O	2356487025	MGQCJMAMKIFKOH-LCLWPZTBSA-N	306.490	4.905	50	1	DJGF	
CC1(C)[C@@H]2CC[C@H]3CCSSCCC4=C(C2)[C@]31CC4=O	85549745	UTBSHRZVHGGYCP-JKDFXYPNSA-N	308.512	4.874	50	1	DJGF	biogenic,in-vitro
CCC=C[C@H](CC)C[C@]1(CC)C=C(CC)[C@@H](CC(=O)OC)OO1	2356401918	SVIKESJVLMSASY-KVSKMBFKSA-N	324.461	4.748	50	1	DJGF	
C[C@@]1(CCCCCl)CC(=O)c2ccc3c(c2O1)CCCC3	587497229	HTNFYCULCNQOCY-GOSISDBHSA-N	306.833	4.698	50	1	DJGF	
C=C1C(CCCC)=C(C#N)C(=O)N1c1cc(Cl)ccc1C	64417027	BYMFFOFENPJXCG-UHFFFAOYSA-N	300.789	4.519	50	1	DJGF	
Br[C@@H](c1ccccc1)c1cc2c3c(cccc3n1)CC2	587208629	WLIUNIUMNCVLDL-SFHVURJKSA-N	324.221	4.818	50	1	DJGF	
C/C1=C/C[C@@H](O)/C(C=O)=C\[C@@H]2[C@@H](CC/C(C)=C\CC1)C2(C)C	238787089	VPJVJMGXZXEERF-APOHPVIWSA-N	302.458	4.602	50	1	DJGF	
N#C/C(=C/c1ccccc1)c1nc2cc(Cl)c(Cl)cc2[nH]1	587188167	PEJYTAJWOKKPAF-WDZFZDKYSA-N	314.175	4.934	50	1	DJGF	
CC(C)(Cl)[C@H](Br)CCC(=CCCl)CCl	2356581802	LAPBUZYJFWQRTR-SECBINFHSA-N	322.501	4.952	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C=O)=CC(=O)O	2356746703	MJYWITJYGIRBDN-JQERWDHBSA-N	318.457	4.775	50	1	DJGF	
Cc1ccc(C2OOC(c3ccc(C(C)C)cc3)OO2)cc1	44358846	BQBFESUBYNUBBV-UHFFFAOYSA-N	300.354	4.726	50	1	DJGF	
C=C1C(CC(C)C)=C(C#N)C(=O)N1c1cc(Cl)cc(Cl)c1	64426503	DAPDHUVBTCINCX-UHFFFAOYSA-N	321.207	4.720	50	1	DJGF	
CC(=CC=O)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1CO	2356582698	UKTMDPQNAINTJT-MTQWCTHYSA-N	304.474	4.683	50	1	DJGF	
CC(C)[C@H](N)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587259628	YGGDAVDOPURWBZ-JTQLQIEISA-N	315.311	4.876	50	1	DJGF	
CC1=C(/C=C/C(C=O)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1	34962021	XTTUSBQFKZWUJV-JHYVTPCUSA-N	314.425	4.782	50	1	DJGF	
N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccc(F)cc12	1857768826	POTQZHIQASHSTL-OVCLIPMQSA-N	313.335	4.919	50	1	DJGF	
O=C/C=C/c1ccccc1OCc1ccc(Cl)cc1Cl	40565205	QTKFEOKXTRULAR-HWKANZROSA-N	307.176	4.785	50	1	DJGF	
CC[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)/C=C/[C@H](C)Cl	103284898	LMFCAZATYPYNRB-ILUUWHSRSA-N	314.256	4.651	50	1	DJGF	
CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CC(C=O)=C(C)[C@@]2(C)CC[C@H]1C	2356677802	JIKPDGHCTOSDJA-IXMYUCAJSA-N	318.457	4.775	50	1	DJGF	
C=C(C=O)[C@H]1CC=C(C)CCC=C(C)CCC=C(C)[C@@H](O)C1	2356789933	DWYGBAIZBIUROL-PMACEKPBSA-N	302.458	4.912	50	1	DJGF	
O=C(Cl)c1ccccc1C=Cc1ccccc1C(=O)Cl	2356313789	AKVPLPCJPDBNSC-UHFFFAOYSA-N	305.160	4.615	50	1	DJGF	
C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C=O	85992587	KLAGFFXRUOBTMA-PMMVPOIBSA-N	318.457	4.775	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1cc(C)ccc1N=C=S	587919123	GODZIRYHQOZLNJ-UHFFFAOYSA-N	313.809	4.791	50	1	DJGF	
CC1=CCC[C@@H]2[C@@](C)(CC/C(=C/C=O)CO)[C@H](C)CC[C@@]12C	238740622	XVPYSVWPVBKORI-MPZBOKFQSA-N	304.474	4.683	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(Cl)[C@@H](C=CCl)C[C@@H]1Br	2356529746	QTRXDVBEFHKZQF-XKNYDFJKSA-N	320.485	4.907	50	1	DJGF	
CO[C@]1(c2ccc(SC)cc2)C=CC2(CCCCCC2)OO1	38158543	YDKIPFQCLCBTGV-GOSISDBHSA-N	320.454	4.819	50	1	DJGF	
CCC=C[C@H](CC)C[C@@]1(CC)C=C(CC)[C@H](CC(=O)OC)OO1	2356401917	SVIKESJVLMSASY-IEZWGBDMSA-N	324.461	4.748	50	1	DJGF	
N#CC(=C1CCCC1)c1nc(-c2ccc(F)c(F)c2)cs1	8225616	XYQPLAYAWUIXFT-UHFFFAOYSA-N	302.349	4.939	50	1	DJGF	
CCCC[C@H](C)C[C@]1(CC)C=C(CC)[C@@H](CC(=O)OC)OO1	44418029	NADAFJAMWAJIRR-YXJHDRRASA-N	312.450	4.582	50	1	DJGF	
Cc1c(Cl)ccc2nc([C@@H](Br)C(C)(C)F)[nH]c12	587086933	JKEZVJKDLSBVKR-SNVBAGLBSA-N	319.605	4.709	50	1	DJGF	
CC1(C)[C@@H](Br)CC[C@]2(C)O[C@H](c3ccoc3)C[C@H]12	2356658646	ZKFZTRNJQAXNQJ-XFMPKHEZSA-N	313.235	4.699	50	1	DJGF	
C[C@@H]1CCC2=C(CCCC2(C)C)[C@@]1(C)CC/C(C=O)=C\C(=O)O	238763303	LQVWGTLJFDCAOZ-WRBSINQUSA-N	318.457	4.919	50	1	DJGF	
CC1=CC[C@H](O)C(C=O)=C[C@@H]2[C@@H](CCC(C)=CCC1)C2(C)C	2356446005	VPJVJMGXZXEERF-QRVBRYPASA-N	302.458	4.602	50	1	DJGF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]2(C)[C@H]1C=CC(C)=CC=O	2356653124	BIKTYBKSVBXGDW-QGZVKYPTSA-N	316.441	4.551	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC=C(C=O)CC(=O)O	2356655164	ZAWWSYIDZKWRAI-HLIPFELVSA-N	318.457	4.775	50	1	DJGF	
CC[P+](C#Cc1ccccc1)(c1ccccc1)c1ccccc1	73331796	JDPDJRDRPSEYSR-UHFFFAOYSA-N	315.376	4.684	50	1	DJGF	
N#C/C(=C\c1cc2ccccc2s1)c1ccc2c(c1)OCO2	653918447	LCQQAWHELHUUTI-RIYZIHGNSA-N	305.358	4.694	50	1	DJGF	
C=C(c1ccccc1C)N(C(=O)CCl)c1c(C)cccc1C	103198526	MBHKQPKPSWJVDU-UHFFFAOYSA-N	313.828	4.855	50	1	DJGF	
Cc1ccc(-c2nnc(SSCc3ccccc3)o2)cc1	1857551045	PREXJEWOXRSTFM-UHFFFAOYSA-N	314.435	4.986	50	1	DJGF	
C/C1=C\C[C@@H](O)/C(C=O)=C\[C@@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C	15210692	VPJVJMGXZXEERF-GKUAIFFXSA-N	302.458	4.602	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)C2=C(CC[C@@H]1C)C(C)(C)[C@H](O)CC2	2356717925	YNLONQYDPWSMSG-CVAIRZPRSA-N	304.474	4.826	50	1	DJGF	
CC1(C)[C@@H](Br)CC[C@]2(C)O[C@H](c3ccoc3)C[C@@H]12	34593774	ZKFZTRNJQAXNQJ-ABHRYQDASA-N	313.235	4.699	50	1	DJGF	
Fc1ccc2c(CC3CCCC3)c(CBr)[nH]c2c1	587632073	DHXDHULDAHTLKU-UHFFFAOYSA-N	310.210	4.935	50	1	DJGF	
N#CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1	13650262	PMKMHLVHNOXPOY-UHFFFAOYSA-N	313.356	4.580	50	1	DJGF	in-vivo
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C=O)=CC(=O)O	2356746704	MJYWITJYGIRBDN-QOJCHSLYSA-N	318.457	4.775	50	1	DJGF	
N#C/C(=C\c1ccccc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1	587187928	MABKDJNJJZNKQD-UXBLZVDNSA-N	315.710	4.559	50	1	DJGF	
CCC=C(C)C=Cc1cc(=O)cc([C@@H](Cl)Br)o1	2356715354	HLBNQNIKDBJJEJ-CYBMUJFWSA-N	317.610	4.642	50	1	DJGF	
O=C1C[C@]2(CCCCC[C@@H]2Cl)Oc2c1ccc1c2CCCC1	587501389	SCLVRCBJWAHDEA-HKUYNNGSSA-N	318.844	4.841	50	1	DJGF	
COc1ccc(-c2[nH]c3cccc(F)c3c2CCCl)cc1	587632746	KFRPKBIIWIPFEO-UHFFFAOYSA-N	303.764	4.764	50	1	DJGF	
C[C@@H]1CC[C@]2(C)C(C=O)=CCC[C@H]2[C@@]1(C)CCC1=COC(=O)C1	2356686241	XZDBASXTFQXRJU-PEFDPPPMSA-N	316.441	4.575	50	1	DJGF	
CCc1nc2cccc3c2c(c1CCCl)-c1ccccc1C3=O	587103387	GVUOGGXRXBAIIQ-UHFFFAOYSA-N	321.807	4.790	50	1	DJGF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CCC(C)=CC=O	2356598885	DMAYHYDGHPCXIT-ZGXWSNOMSA-N	304.474	4.683	50	1	DJGF	
CCOC(=O)/C=C/[C@H](O[Si](CC)(CC)CC)C(C)(C)C	195484342	CRNOYZWUXYOPSW-FNDVETGQSA-N	300.515	4.542	50	1	DJGF	
ClC[C@H](Cl)c1nc2cccc(OCc3ccccc3)c2[nH]1	587008697	QOWTYRKSZJWKSZ-LBPRGKRZSA-N	321.207	4.661	50	1	DJGF	
CC(/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)CCCC2(C)C)=C\C=O	101514263	PRYIAILXIVFMGU-GKNYCBHCSA-N	300.442	4.928	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccc(N=C=S)c(C)c1	587919413	OBUHWDCNIBVSTH-UHFFFAOYSA-N	313.809	4.791	50	1	DJGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(C(C)(C)C)nc3[nH]2)cc1	587188130	OIGUVWHORLWASZ-RVDMUPIBSA-N	316.408	4.628	50	1	DJGF	
CC(=CC=O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CC(=O)C[C@@]12C	2356616416	VZPRTHXWRBQXOY-GGPKGHCWSA-N	302.458	4.890	50	1	DJGF	
C=C[C@](C)(O)CC[C@H]1C(=C)[C@H](OO)C[C@H]2C(C)(C)CCC[C@@]21C	96085474	FVWMAXFFGJNFQF-SQIBXOBRSA-N	322.489	4.971	50	1	DJGF	in-vitro
CCSC1=C(C#N)[C@H](c2ccccc2)[C@H](c2ccccc2)CN1	35229517	GDLHPTVCGOGSOG-OALUTQOASA-N	320.461	4.645	50	1	DJGF	
C=C(C=C[C@H](Cl)[C@](C)(Cl)C=CBr)CCl	2356796645	NJRNUHWBINHZRR-VHSXEESVSA-N	318.469	4.851	50	1	DJGF	
CSc1ccc2nc(/C(C#N)=C/c3ccc(C)cc3)[nH]c2c1	587187595	JCSHAIDUUZUANY-NTEUORMPSA-N	305.406	4.657	50	1	DJGF	
O=C(c1coc2cc([N+](=O)[O-])ccc12)[C@H](Cl)c1ccccc1	587280539	ZIBWHIYCDIPRSE-OAHLLOKOSA-N	315.712	4.504	50	1	DJGF	
CC(C)=CCC(=O)[C@@H](C)CCCC(C=O)=CCCC(C)=CCO	2356611848	LPJGXKVYNPSGEM-SFHVURJKSA-N	320.473	4.562	50	1	DJGF	
C[C@@H](CCC(=O)c1coc2ccc(Cl)cc12)CC(=O)Cl	587276818	WOPQDQRCZHFRQU-VIFPVBQESA-N	313.180	4.841	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)CC(=O)O	2356655166	ZAWWSYIDZKWRAI-QKLQHJQFSA-N	318.457	4.775	50	1	DJGF	
CCCCN(Cc1ccc(Cl)cc1)C(=O)/C=C/[C@@H](C)Cl	103284885	ALSOLVCXJWBMPA-ZQNFCJTASA-N	314.256	4.652	50	1	DJGF	
C[C@H](CCC(=O)c1coc2ccc(Cl)cc12)CC(=O)Cl	587276817	WOPQDQRCZHFRQU-SECBINFHSA-N	313.180	4.841	50	1	DJGF	
CC(C)=CCCC(C)=CCC=C(C)[C@H](O)CBr	2356562724	BMYRKAKGPSZRBG-OAHLLOKOSA-N	301.268	4.771	50	1	DJGF	
COc1cccc([C@@H]2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)c1	19802049	GJQMKDPXGKZVCC-GOSISDBHSA-N	322.408	4.663	50	1	DJGF	
O=[N+]([O-])c1cccc2[nH]c(CCl)c(Oc3ccccc3)c12	587644924	QXVKZUGCNCQXHH-UHFFFAOYSA-N	302.717	4.607	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C=O)CC=O	2356729279	TZCSIFOYBLPUIF-QWFCFKBJSA-N	302.458	4.890	50	1	DJGF	
CC1=CCC[C@@H]2[C@@](C)(C/C=C(/C=O)CC=O)[C@H](C)CC[C@@]12C	211470183	ONWPIJATRKQYNM-HZCSMASTSA-N	302.458	4.890	50	1	DJGF	
CCOC(=O)[C@@H](Cl)c1[nH]c2ccc([C@@H](C)CC)cc2c1C	587638679	IMIZVPHXNDRGLT-BONVTDFDSA-N	307.821	4.833	50	1	DJGF	
CC(C)=CCCC(C)=CCC=C(C)[C@@H](O)CBr	2356562723	BMYRKAKGPSZRBG-HNNXBMFYSA-N	301.268	4.771	50	1	DJGF	
C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC/C(C)=C\C=O	238750860	KLAGFFXRUOBTMA-JXOQTENCSA-N	318.457	4.775	50	1	DJGF	
C/C(C=O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O	114965558	PRGWFDRTQMPFHX-RRCIXFQBSA-N	312.409	4.724	50	1	DJGF	
CCCOc1ccc(/C=C(\C#N)c2cc(OC)cc(OC)c2)cc1	1772574731	PTZLJWRPYRSMIK-LICLKQGHSA-N	323.392	4.557	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C=O)[C@H]1CO1	2356624980	VZOCRPSYJHCMSB-SOAMZJECSA-N	302.458	4.699	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccc(CCl)c(C)c1	587903587	KJBGWIGSKZBWRS-UHFFFAOYSA-N	305.204	4.796	50	1	DJGF	
CC[C@]1(CCCCl)CC(=O)c2ccc3c(c2O1)CCCC3	587498969	RIJXSYFJBCFQRQ-SFHVURJKSA-N	306.833	4.698	50	1	DJGF	
C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C\C=O	85992479	KLAGFFXRUOBTMA-OPAWTFRDSA-N	318.457	4.775	50	1	DJGF	
c1ccc(CSSc2nnc(-c3ccccc3)o2)cc1	1857585537	FAWQSSCMYYALOM-UHFFFAOYSA-N	300.408	4.677	50	1	DJGF	
CC=CCC=CC[C@@H]1O[C@H]([C@@H](Br)CC)C[C@@H]1Cl	2356780997	HJOPXKRSQPLLFO-XUXIUFHCSA-N	321.686	4.837	50	1	DJGF	
CC(=CC=O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	2356487027	MGQCJMAMKIFKOH-QGZVKYPTSA-N	306.490	4.905	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C\C=O	209722365	KLAGFFXRUOBTMA-OBWPLOTHSA-N	318.457	4.775	50	1	DJGF	
N#Cc1ccc2c(C(=O)CCCCCCC(=O)Cl)coc2c1	587277977	BWPSXFKRRAGNGU-UHFFFAOYSA-N	317.772	4.593	50	1	DJGF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC=O	3794131	TZCSIFOYBLPUIF-OQONWLFBSA-N	302.458	4.890	50	1	DJGF	endogenous,in-man
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H](C=O)C(C=O)=CC[C@H]21	5762286	NPOWRDFGFIYMIY-ORZNMBHWSA-N	302.458	4.579	50	1	DJGF	
C=C(c1ccc(Cl)cc1)[C@@]1(C)COC2(CCCCC2)OO1	43226390	IPDWLQNSEHMSRE-MRXNPFEDSA-N	308.805	4.751	50	1	DJGF	
C=C1CCC[C@H]2[C@@](C)(C/C=C(\C=O)CC=O)[C@@H](C)CC[C@@]12C	14927943	GPKLPIBVWXEDDW-BWOOWGPMSA-N	302.458	4.890	50	1	DJGF	
C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(/C=O)CC=O	169368709	GPKLPIBVWXEDDW-CCNSWQCLSA-N	302.458	4.890	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@H]1CCC(C)=CC=O	2356598883	DMAYHYDGHPCXIT-YRPNKDGESA-N	304.474	4.683	50	1	DJGF	
Fc1ccc(-c2nc3cccc4c3c(c2CCCl)CC4)cc1	587213445	SIQULNUNTSIPPV-UHFFFAOYSA-N	311.787	4.921	50	1	DJGF	
CCOC(=O)[C@H](Cl)c1[nH]c2ccc([C@H](C)CC)cc2c1C	587638680	IMIZVPHXNDRGLT-MEBBXXQBSA-N	307.821	4.833	50	1	DJGF	
COc1cc(OC)cc(/C(C#N)=C/c2c(C)cc(C)cc2C)c1	1772615129	BPADZAZZRNAVOR-LICLKQGHSA-N	307.393	4.693	50	1	DJGF	
C=C(C)[C@@H]1CCC(=C)[C@H](CC=C(C)C=O)[C@@]1(C)CCC(=O)O	2356390994	HMGDRTLMZZMEPT-LNLFQRSKSA-N	304.430	4.551	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC=C(C)C=O	2356730252	QEISDWHCXPKVIH-LCLWPZTBSA-N	318.457	4.775	50	1	DJGF	
C[C@@H](Cl)/C=C/C(=O)N(Cc1ccc(Cl)cc1)C(C)(C)C	103284905	FCJZPUXPOXVIQZ-SBKJXLNCSA-N	314.256	4.651	50	1	DJGF	
CC1(C)[C@H](Cl)C[C@H](Br)/C(=C\CCl)[C@@H]1Cl	100916051	LYWCAYROTMXQAJ-AWEZUUPFSA-N	320.485	4.560	50	1	DJGF	
C[C@@H]1CCC[C@]2(C1)C[C@](C)(CCOCc1ccccc1)OO2	299808057	IDCKVARGJWZJOA-NEWSRXKRSA-N	304.430	4.653	50	1	DJGF	
C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C/C=C(/C=O)CC=O	34245504	TZCSIFOYBLPUIF-FMSMCTQSSA-N	302.458	4.890	50	1	DJGF	endogenous,in-man
Cc1ccc2c3c(cc(CCCCl)nc13)-c1ccccc1C2=O	586992359	AJNHJMRVZFYTKF-UHFFFAOYSA-N	321.807	4.926	50	1	DJGF	
Cc1cc2c(cc1C)N1C(Cl)=C3CCCCC3=C(C#N)[C@@H]1N2	5552872	SVXUUVNHTAJYNR-GOSISDBHSA-N	311.816	4.720	50	1	DJGF	
C[C@H](Br)c1nc2ccc(Oc3ccccc3)cc2[nH]1	587007585	AROAWLNHKGRQEK-JTQLQIEISA-N	317.186	4.811	50	1	DJGF	
C=C1CCC[C@@H]2[C@@](C)(C/C=C(\C=O)CC=O)[C@@H](C)CC[C@@]12C	13401277	GPKLPIBVWXEDDW-QCQLMOPXSA-N	302.458	4.890	50	1	DJGF	
C=C(c1cccc2ccccc12)[C@H]1COC2(CCCCC2)OO1	43511320	HRWHVFKCGPDFTF-LJQANCHMSA-N	310.393	4.860	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(C=CCl)[C@H](Br)C[C@H]1Cl	2356586911	RUGBKCUWZCCZDR-IMSYWVGJSA-N	320.485	4.907	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(C)=C/C=O	238781869	IFKXEBZUDRLRFD-ZXSMNVAJSA-N	304.474	4.681	50	1	DJGF	
C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12CCC(C)=C(C)C2	2356543789	XPQMLHZRJMEVJN-DZKIICNBSA-N	313.279	4.604	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(C=CCl)[C@H](Br)C[C@@H]1Cl	2356586913	RUGBKCUWZCCZDR-KATARQTJSA-N	320.485	4.907	50	1	DJGF	
CC1=CCC[C@@H]2[C@@](C)(C/C=C(/C=O)CC(=O)O)[C@H](C)CC[C@@]12C	238744708	RRVWWISJQFUJSD-JZNJQAFRSA-N	318.457	4.775	50	1	DJGF	
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@@]3(C)C/C=C/C(C)(C)OO)[C@]21C	207228260	TZAXEQXUKXMJSR-BJKQUWPVSA-N	318.457	4.789	50	3	DJGF	
C=C[C@](C)(Cl)[C@@H](Cl)C=C[C@](C)(Cl)CBr	2356813549	CHYRRVXANSEUSV-GUBZILKMSA-N	320.485	4.726	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(=CC=O)CO	2356552632	XVPYSVWPVBKORI-NBYUQASBSA-N	304.474	4.683	50	1	DJGF	
CCCCCC[C@H](O)[C@H](Cl)CCCCCCCC(=O)OC	238765473	XVVQVXJXUWANIX-CVEARBPZSA-N	320.901	4.829	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=CC=O)C(=O)O	2356584169	VDJGJNIZFLWFMY-RARDXLECSA-N	318.457	4.775	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)CC=O	2356729278	TZCSIFOYBLPUIF-NSHGMRRFSA-N	302.458	4.890	50	1	DJGF	
C=C(C=C[C@H](Cl)[C@@](C)(Cl)C=CBr)CCl	2356796644	NJRNUHWBINHZRR-UWVGGRQHSA-N	318.469	4.851	50	1	DJGF	
COc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1CCl	587209562	RJIIRNUNCNXECT-UHFFFAOYSA-N	309.796	4.748	50	1	DJGF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3F)c(CCl)c12	587646305	ZZIBQTFJYXULCE-UHFFFAOYSA-N	304.708	4.621	50	1	DJGF	
CCCCCCCOP(=O)(c1ccccc1)c1ccccc1	3181343	WEGMPKVVFPIZFO-UHFFFAOYSA-N	316.381	4.903	50	1	DJGF	biogenic
C/C1=C\C[C@H](O)/C(C=O)=C/[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C	140187416	VPJVJMGXZXEERF-BTKLOSLWSA-N	302.458	4.602	50	1	DJGF	
C=C1C(CCCC)=C(C#N)C(=O)N1c1c(C)cccc1Cl	35856826	YWFYQDLYWZUMHH-UHFFFAOYSA-N	300.789	4.519	50	1	DJGF	
C=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCOC(C)(C)OO1	43617404	SXJINPKXMOOASG-LJQANCHMSA-N	310.393	4.840	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(=CC=O)CO	2356552631	XVPYSVWPVBKORI-MTFMMBMASA-N	304.474	4.683	50	1	DJGF	
C/C(=C/C=O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@H]1O[C@]12C	238779768	LSNASGQUVFPPLR-RFZGFMMNSA-N	304.474	4.922	50	1	DJGF	
C[C@H]1CCC2=C(CCCC2(C)C)[C@@]1(C)CCC(C=O)=CC(=O)O	2356379923	LQVWGTLJFDCAOZ-XOBRGWDASA-N	318.457	4.919	50	1	DJGF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)[C@H](O)CC1	34206308	NCIHLRCJOBKKAL-BVWPDXDWSA-N	300.442	4.688	50	1	DJGF	endogenous,in-man
C[C@@H](c1ccc(CBr)cc1)c1nc2ccccc2[nH]1	586974645	YBALQGLJBFNWDQ-NSHDSACASA-N	315.214	4.610	50	1	DJGF	
CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C#N)=CC[C@@H]12	40791269	IUPFTJAFSLKFMY-ZDWTUXFCSA-N	307.437	4.871	50	1	DJGF	
COc1ccc(/C(C#N)=C/c2cc3ccccc3o2)cc1OC	117643123	FESOEGDQDRIKOC-XNTDXEJSSA-N	305.333	4.514	50	1	DJGF	
Fc1ccc2[nH]c(CCCCl)c(CCCl)c2c1Cl	587628030	FORSHPCYWWBLOS-UHFFFAOYSA-N	308.611	4.913	50	1	DJGF	
CCC=C[C@H](CC)C[C@@]1(CC)C=C(CC)[C@@H](CC(=O)OC)OO1	2356401920	SVIKESJVLMSASY-WDYCEAGBSA-N	324.461	4.748	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(Cl)[C@H](C=CCl)C[C@@H]1Br	2356529745	QTRXDVBEFHKZQF-KATARQTJSA-N	320.485	4.907	50	1	DJGF	
CC[C@@H](C)[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587497695	KNXGMHZMCSUCKU-KZULUSFZSA-N	306.833	4.554	50	1	DJGF	
C[C@@H]1CCC2=C(CCCC2(C)C)[C@]1(C)CCC(C=O)=CC(=O)O	2356379920	LQVWGTLJFDCAOZ-JLTOFOAXSA-N	318.457	4.919	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C(C=O)CC=O	2356422649	GPKLPIBVWXEDDW-NBYUQASBSA-N	302.458	4.890	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(/C=O)CC=O	253691611	GPKLPIBVWXEDDW-PJNYTASDSA-N	302.458	4.890	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@@H]2CC[C@H]1C	2356482208	IPUDTZHFTXAGEG-BEKAIBRUSA-N	318.457	4.775	50	1	DJGF	
CC(=CC=O)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C(=O)O	2356556486	CCRJBYFBLSIAHK-ONCXSQPRSA-N	318.457	4.775	50	1	DJGF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C=O)=CC(=O)O	2356746705	MJYWITJYGIRBDN-RARDXLECSA-N	318.457	4.775	50	1	DJGF	
C[C@H](c1ccc(CBr)cc1)c1nc2ccccc2[nH]1	586974643	YBALQGLJBFNWDQ-LLVKDONJSA-N	315.214	4.610	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CC/C=C(/C)C=O	238771327	IZPZMCUUESWEKU-BBYQRLDHSA-N	304.474	4.683	50	1	DJGF	
C=C(C)[C@@H]1CCC(=C)[C@@H](CC=C(C)C=O)[C@]1(C)CCC(=O)O	2356390998	HMGDRTLMZZMEPT-YQVWRLOYSA-N	304.430	4.551	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](CO)CC[C@@]2(C)C(C)=CCC[C@H]12	2356582697	UKTMDPQNAINTJT-LWYYNNOASA-N	304.474	4.683	50	1	DJGF	
Cc1nc2c(C)ccc3c2c(c1CCCl)-c1ccccc1C3=O	586992953	GKMWYAXVEYBHEW-UHFFFAOYSA-N	321.807	4.844	50	1	DJGF	
C=C[C@]1(C)CC[C@@]2(O)[C@]3(C)CCCC(C)(C)[C@]34CC[C@]2(C1)OO4	2356396717	UWEWYWFHCIKFMR-USYVTKNRSA-N	320.473	4.543	50	1	DJGF	
C=C[C@@]1(C)CC[C@H]2C(C)(C)[C@@H](Br)CC[C@]2(C)O1	5742304	HWSCKALJGRRFMK-JURCDPSOSA-N	301.268	4.700	50	1	DJGF	
CC1=CC[C@H](O)C(C=O)=C[C@H]2[C@@H](CCC(C)=CCC1)C2(C)C	2356446006	VPJVJMGXZXEERF-QYZOEREBSA-N	302.458	4.602	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C/C=C(/C=O)CC=O	230087526	TZCSIFOYBLPUIF-YTPBIOENSA-N	302.458	4.890	50	1	DJGF	endogenous,in-man
C[C@H]1CCC[C@]2(C1)C[C@@](C)(CCOCc1ccccc1)OO2	42852030	IDCKVARGJWZJOA-UHOSZYNNSA-N	304.430	4.653	50	1	DJGF	
CCCC[C@H](C)C[C@@]1(CC)C=C(CC)[C@H](CC(=O)OC)OO1	44418025	NADAFJAMWAJIRR-ZVZYQTTQSA-N	312.450	4.582	50	1	DJGF	
CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C)=C\C=O	29340358	PRYIAILXIVFMGU-WZSBWETISA-N	300.442	4.928	50	1	DJGF	
CCCCCCCCc1ccc(NC(=O)NCCCl)cc1	43426980	FQGGLGSRDGLRQK-UHFFFAOYSA-N	310.869	4.950	50	1	DJGF	
Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCCCl	1772618429	DIAIXTIBJGWMDI-UHFFFAOYSA-N	313.828	4.791	50	1	DJGF	
CCCCCC[C@@H](Cl)[C@H](O)CCCCCCCC(=O)OC	2356564444	PBBBLLMHVZQNOV-HZPDHXFCSA-N	320.901	4.829	50	1	DJGF	
FC(F)(F)c1cc(Cl)c2[nH]c([C@H](Cl)CCl)nc2c1	587007146	BJXVUMNHZDZSGV-ZCFIWIBFSA-N	317.525	4.754	50	1	DJGF	
CC(=O)Nc1cnc(SSc2ccc(Cl)cc2)s1	1857751222	LUCBLZDTHHYJEK-UHFFFAOYSA-N	316.860	4.554	50	1	DJGF	
C=C1CCC[C@H]2[C@@](C)(C/C=C(\C=O)CC=O)[C@H](C)CC[C@@]12C	14927941	GPKLPIBVWXEDDW-KWXYDRMTSA-N	302.458	4.890	50	1	DJGF	
CC(=CC(=O)O)CC[C@@H]1C(C=O)=CC[C@H]2C(C)(C)CCC[C@]12C	2356589160	CBCDVHFJIXYOLH-FUHIMQAGSA-N	318.457	4.775	50	1	DJGF	
CC=CC=CCCCCC[C@]1(C)C[C@H](C)[C@@H](CC(=O)O)OO1	2356790116	FEHJIZDZFVLRLD-LZLYRXPVSA-N	310.434	4.659	50	1	DJGF	
C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](OO)C[C@H]2C(C)(C)CCC[C@@]12C	2356342043	FVWMAXFFGJNFQF-JOMPHRNESA-N	322.489	4.971	50	1	DJGF	
CC1(C)[C@@H](Br)CC[C@]2(C)O[C@@H](c3ccoc3)C[C@@H]12	2356658645	ZKFZTRNJQAXNQJ-OSFYFWSMSA-N	313.235	4.699	50	1	DJGF	
C=C1CCC[C@@H]2[C@@](C)(CC/C(C=O)=C\C(=O)O)[C@H](C)CC[C@@]12C	238731703	MJYWITJYGIRBDN-HEZUFYQYSA-N	318.457	4.775	50	1	DJGF	
C[C@@H]1CCC[C@@]2(C1)C[C@](C)(CCOCc1ccccc1)OO2	164344673	IDCKVARGJWZJOA-NZSAHSFTSA-N	304.430	4.653	50	1	DJGF	
C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(/C=O)CC=O	169368710	GPKLPIBVWXEDDW-QVRBNUGPSA-N	302.458	4.890	50	1	DJGF	
ClC[C@H](Cl)c1nc2ccc(Oc3ccccc3)cc2[nH]1	587007583	GJHSLYLZADCIER-LBPRGKRZSA-N	307.180	4.874	50	1	DJGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(Cl)cc(C)c3[nH]2)cc1	587187803	KXHWDTCKPWBCIF-ZSOIEALJSA-N	307.784	4.897	50	1	DJGF	
C=C1C(CC(C)C)=C(C#N)C(=O)N1c1cc(Cl)ccc1Cl	64426294	DMUXAAWABKFCDV-UHFFFAOYSA-N	321.207	4.720	50	1	DJGF	
CC1(C)[C@H](Br)C[C@@H](Cl)/C(=C\CCl)[C@H]1Cl	238755080	WMQLQCCLGFMTKH-DHNCZSJJSA-N	320.485	4.560	50	1	DJGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(Cl)cc(F)c3[nH]2)cc1	587189086	ZRFCSUZZIAZKPC-SDQBBNPISA-N	311.747	4.728	50	1	DJGF	
BrCc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587207481	FNJYSGRAOXQVDJ-UHFFFAOYSA-N	324.221	4.895	50	1	DJGF	
Cc1c(CCCBr)[nH]c2ccc(F)c(Cl)c12	587627603	FGRRCUWPKXYWIH-UHFFFAOYSA-N	304.590	4.596	50	1	DJGF	
CCC=C[C@H](CC)C[C@@]1(CC)C=C(CC)[C@H](CC(=O)O)OO1	2356623651	ZQUICPBUMISQIC-ZVZYQTTQSA-N	310.434	4.659	50	1	DJGF	
CCSC1=C(C#N)[C@@H](c2ccccc2)[C@H](c2ccccc2)CN1	35229521	GDLHPTVCGOGSOG-RBUKOAKNSA-N	320.461	4.645	50	1	DJGF	
C[C@@H](Cl)C(=O)Nc1c(-c2ccccc2)[nH]c2cc(F)ccc12	587633173	ZLVAMIYOBQSWDP-SNVBAGLBSA-N	316.763	4.540	50	1	DJGF	
CCc1ccc([C@@]2(OC)C=CC3(CCCCCC3)OO2)cc1	38158536	QZYBSMAGTRNYJG-LJQANCHMSA-N	302.414	4.659	50	1	DJGF	
CCCCCc1c(CBr)nc2cccc3c2c1CC3	587208496	SGBHYDGCIVBBIE-UHFFFAOYSA-N	318.258	4.961	50	1	DJGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc4nc(C)ccc4c3[nH]2)cc1	587187866	LSGISPNEAHBWPH-LFIBNONCSA-N	324.387	4.792	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](C(=O)O)CC[C@@]2(C)C(C)=CCC[C@H]12	2356556487	CCRJBYFBLSIAHK-QGZVKYPTSA-N	318.457	4.775	50	1	DJGF	
C=CC[C@@H]1CCCCC12OOC1(CCCC[C@@H]1CC=C)OO2	44280234	WOLRBRWOXZKWEH-OQSMONGASA-N	308.418	4.822	50	1	DJGF	
C[C@@]1(Cl)C[C@@](C)(Br)[C@@H](/C=C/Cl)C[C@@H]1Cl	82047527	BUKVVQOGNPNDJN-VTHCJYECSA-N	320.485	4.907	50	1	DJGF	
CC(C)(C)COP(=O)(CCCN=C=S)OCC(C)(C)C	1772632996	YLKZVRCCMNHSGP-UHFFFAOYSA-N	321.423	4.798	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC=C(C=O)CC(=O)O	2356542014	RRVWWISJQFUJSD-JQERWDHBSA-N	318.457	4.775	50	1	DJGF	
CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](CO)[C@]2(C)CC/C(C)=C\C=O	39004146	UKTMDPQNAINTJT-PGVYFQRJSA-N	304.474	4.683	50	1	DJGF	
CCC(CC)[C@]1(CCl)c2ccc(F)cc2C[C@@H]2CCCN21	963102142	KGYJMZSTVSQTBM-FUHWJXTLSA-N	309.856	4.717	50	1	DJGF	
CCCCCCCCNC(=O)/C=C/C[C@H](C)CC/C=C(\C)C=O	49877391	AGXAGCLFURPFTO-YUVQBHEUSA-N	321.505	4.971	50	1	DJGF	
CC1CCN(c2ccc(/C=C(\C#N)c3ccccc3)cc2)CC1	84671249	KTFOACXHSWZTLY-HMMYKYKNSA-N	302.421	4.987	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(/C=C/Cl)[C@@H](Cl)C[C@H]1Br	140114773	ZXRVNNDUSZKNEH-QKDZJIMASA-N	320.485	4.907	50	1	DJGF	
O=C1C[C@H](CCCCCCl)Oc2c1ccc1c2CCCC1	587495916	AWFRYWQTMLREJQ-AWEZNQCLSA-N	306.833	4.698	50	1	DJGF	
O=[N+]([O-])c1ccc2c(CCl)c(-c3ccc(F)cc3)[nH]c2c1	587645730	JANHKGYNIBOJEK-UHFFFAOYSA-N	304.708	4.621	50	1	DJGF	
FC(F)(F)c1cc(Cl)c2[nH]c([C@@H](Cl)CCl)nc2c1	587007139	BJXVUMNHZDZSGV-LURJTMIESA-N	317.525	4.754	50	1	DJGF	
CC1=CC[C@H](O)C(C=O)=C[C@@H]2[C@H](CCC(C)=CCC1)C2(C)C	2356446004	VPJVJMGXZXEERF-OTWHNJEPSA-N	302.458	4.602	50	1	DJGF	
C[C@@H]1CC[C@]2(C)C(C=O)=CCC[C@@H]2[C@@]1(C)CCC1=COC(=O)C1	2356686242	XZDBASXTFQXRJU-SIKIZQCASA-N	316.441	4.575	50	1	DJGF	
CCCCCCCCNC(=O)/C=C/C[C@@H](C)CC/C=C(\C)C=O	49877390	AGXAGCLFURPFTO-WLTXGMEZSA-N	321.505	4.971	50	1	DJGF	
C[C@]1(Br)C[C@](C)(Cl)[C@H](Cl)C[C@H]1C=CCl	2356452049	BUKVVQOGNPNDJN-IMSYWVGJSA-N	320.485	4.907	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@H](C)C(=O)CC[C@@H]21	2356564917	IRUKOCYMTXOCLC-YKXHTNLXSA-N	304.474	4.970	50	1	DJGF	
O=[N+]([O-])c1ccc2c(-c3ccccc3F)c(CCl)[nH]c2c1	587646191	WNEOYQRHKQVXPG-UHFFFAOYSA-N	304.708	4.621	50	1	DJGF	
CCCCCC[C@@]1(C)SC(=O)C=C1OCCCCCl	13609073	FAJXGYHDRREDOH-OAHLLOKOSA-N	304.883	4.908	50	1	DJGF	
CCO/C(C)=C(/C#N)c1nc(-c2cccc(Cl)c2)cs1	587920427	KGRYEMKVBRBIDZ-RAXLEYEMSA-N	304.802	4.755	50	1	DJGF	
Cc1c(CCCBr)[nH]c2c(C)cc(Cl)cc12	587623414	FWFWBPYPCVHTKS-UHFFFAOYSA-N	300.627	4.766	50	1	DJGF	
C/C(=C\C=O)CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@H]21	238730930	DJYLWRPYQJKCDU-BQLJSXTPSA-N	318.457	4.775	50	1	DJGF	
CC(=CC=O)CC[C@@]1(C)[C@@H]2CCC(=O)[C@H](C)[C@@]2(C)CC[C@H]1C	2356564914	IRUKOCYMTXOCLC-MEBIHWHUSA-N	304.474	4.970	50	1	DJGF	
CC(C=C[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O)=CC=O	2356595231	YHBFRGBMNZJQNZ-LCLWPZTBSA-N	304.474	4.681	50	1	DJGF	
CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=O	2356706683	PZBSUBCYUBCPQQ-RTBURBONSA-N	300.442	4.544	50	1	DJGF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@H]1CC[C@@H]2O	2356321938	HYYXUOULPYGCRM-JUKXBMAYSA-N	308.893	4.918	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(Br)[C@@H](C=CCl)C[C@H]1Cl	2356452050	BUKVVQOGNPNDJN-JXUBOQSCSA-N	320.485	4.907	50	1	DJGF	
COc1cc(OC)cc(/C(C#N)=C/c2cccc3ccccc23)c1	1772603816	UTPZQKYRSGRWAL-VCHYOVAHSA-N	315.372	4.921	50	1	DJGF	
C=C1C(C(C)C)=C(C#N)C(=O)N1c1c(C)cc(Cl)cc1Cl	64415682	MXOQZEQHWJXKPB-UHFFFAOYSA-N	321.207	4.638	50	1	DJGF	
Cl[C@H]1CCC[C@@]2(C1)NCCc1cccc(-c3ccccc3)c12	962674347	WGYHLIDJMBLTML-PXNSSMCTSA-N	311.856	4.876	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@H]1CCC=C(C)C=O	2356675153	IZPZMCUUESWEKU-YRPNKDGESA-N	304.474	4.683	50	1	DJGF	
C/C=C(\c1ccccc1)N(C(=O)CCl)c1c(C)cccc1C	103188154	ZOABMCGPPQLHKW-HAVNEIBRSA-N	313.828	4.936	50	1	DJGF	
Cc1c(CCl)nc2c(C)ccc3c2c1-c1ccccc1C3=O	586993794	PCUDSRHNHYBQKD-UHFFFAOYSA-N	307.780	4.802	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\C=O)CC=O	139280285	TZCSIFOYBLPUIF-RDKFDOJLSA-N	302.458	4.890	50	1	DJGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O[Si](C)(C)C)[C@@H]2C1	195119080	UBLNKBPILVNREJ-BRSBDYLESA-N	308.538	4.958	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CCC(C)=CC=O	2356567208	MKJWSVYSMLJSSF-NLWGTHIKSA-N	302.458	4.890	50	1	DJGF	
S=C=Nc1cc(Cl)c2oc(-c3ccc(Cl)nc3)nc2c1	28090826	MPRCBNNJYRVRNW-UHFFFAOYSA-N	322.176	4.931	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1cccc(F)c1CCl	587914970	JQWVIYSICVIEFF-UHFFFAOYSA-N	309.167	4.626	50	1	DJGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)O	2356616124	PRGWFDRTQMPFHX-UHFFFAOYSA-N	312.409	4.724	50	1	DJGF	
C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C\C=O	95914131	KLAGFFXRUOBTMA-LECCCLRSSA-N	318.457	4.775	50	1	DJGF	biogenic,in-vitro
CCCCC1(CCCC)C[C@H](CO)[C@](CCCC)(OC)OO1	103287398	YUWPNKKDSRDLSB-SJLPKXTDSA-N	316.482	4.599	50	1	DJGF	
C=C(c1ccc2ccccc2c1)[C@H]1COC2(CCCCC2)OO1	44052965	GFJUSEGCDQLRGH-LJQANCHMSA-N	310.393	4.860	50	1	DJGF	
CCOC(=O)Cc1c(CCl)[nH]c2ccc([C@H](C)CC)cc12	587638650	HKLHPOTZVUVLAA-LLVKDONJSA-N	307.821	4.526	50	1	DJGF	
N#C/C(=C/c1ccccc1)c1nc2cc(Cl)cc(Cl)c2[nH]1	587187313	DNYZNJFXGAYXSY-WDZFZDKYSA-N	314.175	4.934	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(=CC=O)C(=O)O	2356584167	VDJGJNIZFLWFMY-JQERWDHBSA-N	318.457	4.775	50	1	DJGF	
O=C1c2ccccc2-c2cc(C(Cl)Cl)nc3cccc1c23	587102857	ZUZQQNFVZPXPCV-UHFFFAOYSA-N	314.171	4.922	50	1	DJGF	
C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C=O	209722332	KLAGFFXRUOBTMA-UGUQBNQJSA-N	318.457	4.775	50	1	DJGF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(F)cc3F)c(CCl)c12	587646161	WAWHWDGQCFUTOF-UHFFFAOYSA-N	322.698	4.760	50	1	DJGF	
FS(F)(F)(F)(F)c1ccc2nc([C@H]3CCOC3)[nH]c2c1	586911326	GZFDWBKGLIRDNY-ZETCQYMHSA-N	314.279	4.724	50	1	DJGF	
CC1=CCC[C@@H]2[C@@](C)(C/C=C(\C=O)CC=O)[C@H](C)CC[C@@]12C	13400528	ONWPIJATRKQYNM-DACOXNJISA-N	302.458	4.890	50	1	DJGF	
C[C@@H]1CCC2=C(CCCC2(C)C)[C@@]1(C)CCC(C=O)=CC(=O)O	2356379922	LQVWGTLJFDCAOZ-VLIAUNLRSA-N	318.457	4.919	50	1	DJGF	
C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)OO	2356461337	CCYPQHJIXNRDLM-HVMFNXBNSA-N	308.462	4.725	50	1	DJGF	
C=C(c1cccc2ccccc12)[C@H]1CCOC2(CCCC2)OO1	44265591	KEJZUKZYRUXUEO-LJQANCHMSA-N	310.393	4.860	50	1	DJGF	
CC(C)CN(Cc1ccc(C(C)C)cc1)C(=O)/C=C/[C@@H](C)Cl	103272752	RNPCEKKNGJOHBS-HKUPYCBJSA-N	321.892	4.978	50	1	DJGF	
CC(C=O)=CCC[C@H](C)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	2356423791	KTMRENYEKLIDBV-CNVJLJKISA-N	320.473	4.696	50	1	DJGF	
CC=CCC=CC[C@@H]1O[C@H]([C@H](Br)CC)C[C@H]1Cl	2356780995	HJOPXKRSQPLLFO-MQYQWHSLSA-N	321.686	4.837	50	1	DJGF	
Cc1nc2cccc3c2c(c1CCCl)-c1ccccc1C3=O	587103029	AFYLVVVEGYCSIT-UHFFFAOYSA-N	307.780	4.536	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)C2=C(CC[C@H]1C)C(C)(C)[C@H](O)CC2	2356717929	YNLONQYDPWSMSG-ZTNFWEORSA-N	304.474	4.826	50	1	DJGF	
Cc1ccccc1[P+](C)(c1ccccc1C)c1ccccc1C	73390165	PYRRQBWQGVTJJT-UHFFFAOYSA-N	319.408	4.536	50	1	DJGF	
CC1=C(CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)O)OO2)C(C)(C)CCC1	238760573	BZZGKSYGAMOYCQ-QOKNQOGYSA-N	324.461	4.883	50	1	DJGF	
CC(=CC=O)CC[C@@]1(C)[C@@H]2CCC=C(C(=O)O)[C@@]2(C)CC[C@H]1C	2356474800	DJYLWRPYQJKCDU-MCYKXBRJSA-N	318.457	4.775	50	1	DJGF	
CCCc1c(O)ccc2c1O[C@@]1(CCCCC[C@@H]1Cl)CC2=O	587462045	ORKSRENEJRJSHE-WMZOPIPTSA-N	322.832	4.620	50	1	DJGF	
C[C@]1(CCl)CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587496437	CXVCAPZZCNLJMG-RTBURBONSA-N	318.844	4.698	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(C=CCl)[C@@H](Br)C[C@@H]1Cl	2356586914	RUGBKCUWZCCZDR-XKNYDFJKSA-N	320.485	4.907	50	1	DJGF	
C/C(C=O)=C\CC[C@H](C)CC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C	238763264	KTMRENYEKLIDBV-GGGDOAPKSA-N	320.473	4.696	50	1	DJGF	
C[C@H]1CC(C)(C)CCC12OOC1(CCC(C)(C)C[C@@H]1C)OO2	38155653	PAOFVOYIIXNBJN-DIOPXHOYSA-N	312.450	4.981	50	1	DJGF	
CC1CCC2(CC1)C[C@](C)(CCOCc1ccccc1)OO2	44406814	ZVVAXGLDDNTAMB-AVAKVYKDSA-N	304.430	4.653	50	1	DJGF	
C=C(/C=C/[C@@H](Cl)[C@](C)(Cl)/C=C/Br)CCl	44307475	NJRNUHWBINHZRR-WVKCMGBMSA-N	318.469	4.851	50	1	DJGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(C)c(Cl)cc3[nH]2)cc1	587187281	DHYMRXUMSUEFKT-ZSOIEALJSA-N	307.784	4.897	50	1	DJGF	
CC/C=C/[C@H](CC)C[C@]1(CC)C=C(CC)[C@H](CC(=O)O)OO1	14140679	ZQUICPBUMISQIC-MCRIOUDWSA-N	310.434	4.659	50	1	DJGF	
Cc1cc2nc([C@H](Br)C(C)(C)F)[nH]c2cc1Cl	587087949	ZOKXLCDGNZJIEH-JTQLQIEISA-N	319.605	4.709	50	1	DJGF	
CC/C(C)=N/NC(=O)c1[nH]c2ccc(C)cc2c1-c1ccccc1	5061339	KEUNFIOBAYVAJF-HYARGMPZSA-N	319.408	4.659	50	3	DJGF	
C=C1C(CCCC)=C(C#N)C(=O)N1c1cccc(Cl)c1C	64416807	TZJUVBVCSBZHNP-UHFFFAOYSA-N	300.789	4.519	50	1	DJGF	
FC(F)(F)Sc1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587007335	CFGJEEZZIZLZKA-ZCFIWIBFSA-N	315.147	4.694	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]21	2356474801	DJYLWRPYQJKCDU-QOJCHSLYSA-N	318.457	4.775	50	1	DJGF	
CCCCCC[C@@H](O)[C@H](Cl)CCCCCCCC(=O)OC	2356644914	XVVQVXJXUWANIX-HZPDHXFCSA-N	320.901	4.829	50	1	DJGF	
CC(C)=CCC[C@]1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@H]12	14689236	CJRSLLMDIKKFIM-MTQWCTHYSA-N	302.458	4.890	50	1	DJGF	biogenic
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC=C(C=O)CCO	2356522148	XSXWJVLHAJXGAX-GGPKGHCWSA-N	304.474	4.683	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(C=CBr)[C@H](Cl)C[C@H]1Cl	2356778368	SXHBUXFDGVTGQV-IMSYWVGJSA-N	320.485	4.907	50	1	DJGF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(F)cc3)c(CCl)c12	587646029	QOZFPHNYDPBXGK-UHFFFAOYSA-N	304.708	4.621	50	1	DJGF	
CC(/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O)=C\C=O	85875431	YHBFRGBMNZJQNZ-GMFATLNBSA-N	304.474	4.681	50	1	DJGF	biogenic,in-vitro
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C=O)[C@@H]1CO1	2356624977	VZOCRPSYJHCMSB-AJYBTWMASA-N	302.458	4.699	50	1	DJGF	
C=C1CCC[C@@H]2[C@@](C)(C/C=C(\C=O)CC=O)[C@H](C)CC[C@@]12C	13401273	GPKLPIBVWXEDDW-DACOXNJISA-N	302.458	4.890	50	1	DJGF	
CCO[C@@H](C)OOC1(OOC)CCCCCCCCCCC1	38158830	BYERBXZSINWORS-MRXNPFEDSA-N	318.454	4.896	50	1	DJGF	
COc1ccc2c3ccnc(C)c3n(CCCCCl)c2c1	1857542579	PWGZIUXFRJXJFR-UHFFFAOYSA-N	302.805	4.526	50	1	DJGF	
CC(C=CC=C(C)C=CC1=C(C)[C@@H](O)CCC1(C)C)=CC=O	2356339974	CYVVUYORRQQAQE-IBGZPJMESA-N	300.442	4.688	50	1	DJGF	
CC(C)=CC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1	40980894	LSQQIQKWCKRYHE-LEWJYISDSA-N	309.453	4.894	50	1	DJGF	
CC(=CC=O)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C=O	2356630191	GFRWNCUQTMDADX-MTQWCTHYSA-N	302.458	4.890	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](CO)CC[C@]2(C)C(C)=CCC[C@@H]21	2356582699	UKTMDPQNAINTJT-VNTMZGSJSA-N	304.474	4.683	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CCC(C)=CC=O	2356598886	DMAYHYDGHPCXIT-ZRNYENFQSA-N	304.474	4.683	50	1	DJGF	
CC(C)[C@@H]1CC[C@]2(C)[C@H](Br)CC[C@@]3(C)O[C@]23C1	2356789256	DBYWYNHWYVAZJR-KJWHEZOQSA-N	301.268	4.534	50	1	DJGF	
Cc1ccc2c3c(c(CCCCl)cnc13)-c1ccccc1C2=O	586993004	HAYHHEVZWKYNES-UHFFFAOYSA-N	321.807	4.926	50	1	DJGF	
Fc1ccc2[nH]c(CBr)c(C3CC3)c2c1Cl	587628287	RETHYYXWBOMNSK-UHFFFAOYSA-N	302.574	4.733	50	1	DJGF	
CCSC(=O)[C@@H](C=Cc1cccc2ccccc12)CCl	2356854377	RNZPBAVJHMKICM-HNNXBMFYSA-N	304.842	4.988	50	1	DJGF	
C=C1C(CCCC)=C(C#N)C(=O)N1c1c(C)cccc1C(C)C	64448761	QFNKGGGEPHFGJO-UHFFFAOYSA-N	308.425	4.989	50	1	DJGF	
C[C@@H]1C(c2cccs2)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1	40430918	HPPXEFLWKUSKGK-JLTOFOAXSA-N	323.461	4.756	50	1	DJGF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C/C=C(/C=O)CC(=O)O	1857631859	ZAWWSYIDZKWRAI-RUEBVYDXSA-N	318.457	4.775	50	1	DJGF	
CCC=C[C@H](CC)C[C@]1(CC)C=C(CC)[C@H](CC(=O)OC)OO1	2356401919	SVIKESJVLMSASY-VDZJLULYSA-N	324.461	4.748	50	1	DJGF	
CC[C@@H](C)SSc1nc2ccc([N+](=O)[O-])cc2s1	95596319	RKHCOPMGGWGSHK-SSDOTTSWSA-N	300.430	4.743	50	1	DJGF	
C[C@]1(CCl)CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587496433	CXVCAPZZCNLJMG-MOPGFXCFSA-N	318.844	4.698	50	1	DJGF	
Cl[C@H]1CCC[C@]2(C1)NCCc1cccc(-c3ccccc3)c12	962674340	WGYHLIDJMBLTML-FXAWDEMLSA-N	311.856	4.876	50	1	DJGF	
CCCC(CCC)C(=O)N(C)/N=N/c1ccc(C(C)=O)cc1	1857545621	QTDWBTRMNVRTNR-VHEBQXMUSA-N	303.406	4.563	50	1	DJGF	
N#CC(=C1CCCCC1)c1nc(-c2ccc(C#N)cc2)cs1	587921694	SFKZKFZEJNLXDC-UHFFFAOYSA-N	305.406	4.923	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC=C(C=O)CC=O	2356559859	ONWPIJATRKQYNM-MTFMMBMASA-N	302.458	4.890	50	1	DJGF	
CCC=C[C@H](CC)C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1	2356588630	YVVXYLLLKHONAG-NBOOPKSLSA-N	312.450	4.739	50	1	DJGF	
C=CC(=C)[C@H](C[C@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C)OO	299871186	XZRSBBFTAAKSPT-VYJAJWGXSA-N	320.473	4.748	50	1	DJGF	
ClC[C@@H](Cl)c1nc2ccc(OCc3ccccc3)cc2[nH]1	587008977	TZEKDQAIYDCFJV-CYBMUJFWSA-N	321.207	4.661	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C(C=O)CC(=O)O	2356542022	RRVWWISJQFUJSD-ZSXHRAQDSA-N	318.457	4.775	50	1	DJGF	
C[C@@H](Cl)C(=O)Nc1c(-c2ccccc2)[nH]c2cccc(F)c12	587632963	TVTWZORDULMMMC-SNVBAGLBSA-N	316.763	4.540	50	1	DJGF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)CCC=C(C=O)[C@]12C=O	2356381795	ZDYQJRZAQZKQKM-FRYIKTPZSA-N	302.458	4.890	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)C2=C(CC[C@H]1C)C(C)(C)[C@@H](O)CC2	2356717923	YNLONQYDPWSMSG-BPAFIMBUSA-N	304.474	4.826	50	1	DJGF	
CCCCC1(CCCC)C[C@H](CO)[C@@](CCCC)(OC)OO1	103287400	YUWPNKKDSRDLSB-AEFFLSMTSA-N	316.482	4.599	50	1	DJGF	
CCc1c(CCl)nc2cccc3c2c1-c1ccccc1C3=O	587102134	RJKQRTZUIWOSTL-UHFFFAOYSA-N	307.780	4.747	50	1	DJGF	
CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CCC=C(C=O)[C@@]2(C)CC[C@H]1C	2356746833	ULLJDGCXCCTKEW-MCYKXBRJSA-N	318.457	4.775	50	1	DJGF	
Cc1ccc(C2OOC(c3ccc(C(C)(C)C)cc3)OO2)cc1	49881457	WSGJGICKFCLFNV-UHFFFAOYSA-N	314.381	4.900	50	1	DJGF	
Fc1cc2c(C3CC3)c(CBr)[nH]c2cc1Cl	587627968	NFGFWCOSYHASNO-UHFFFAOYSA-N	302.574	4.733	50	1	DJGF	
CCN(CC)c1ccc(/C=C(\C#N)c2nc3ccccc3o2)cc1	220959568	LZPHPXLFFPLRCQ-DTQAZKPQSA-N	317.392	4.738	50	1	DJGF	
CC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)CCC=C(C=O)[C@]12C=O	238751124	ZDYQJRZAQZKQKM-OJAHFUOMSA-N	302.458	4.890	50	1	DJGF	
Fc1ccc(-c2ccc([C@@H](CCCl)n3ccnc3)cc2)cc1	40424361	VXGFYHMAMVWYGC-GOSISDBHSA-N	314.791	4.908	50	1	DJGF	
CCC(CC)(C(=O)Cl)C(=O)c1coc2ccc(Cl)cc12	587276188	MVYIYOYONSHETP-UHFFFAOYSA-N	313.180	4.841	50	1	DJGF	
C[C@@H]1CC[C@]2(C)C(C=O)=CCC[C@H]2[C@]1(C)CCC1=COC(=O)C1	2356686240	XZDBASXTFQXRJU-IXMYUCAJSA-N	316.441	4.575	50	1	DJGF	
CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=O	2356706682	PZBSUBCYUBCPQQ-RBUKOAKNSA-N	300.442	4.544	50	1	DJGF	
C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@H]1CCC(C)=CC=O	2356567209	MKJWSVYSMLJSSF-NSHGMRRFSA-N	302.458	4.890	50	1	DJGF	
C=C1CC[C@H]2[C@@](C)(N=C=O)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO	653719064	GHEFDLYMDHDYGY-FLNBYBTLSA-N	319.489	4.652	50	1	DJGF	
C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C/C=C(/C=O)CC=O	100781070	TZCSIFOYBLPUIF-HBMXYQARSA-N	302.458	4.890	50	1	DJGF	endogenous,in-man
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C=O)CCO	2356522149	XSXWJVLHAJXGAX-NLWGTHIKSA-N	304.474	4.683	50	1	DJGF	
C=C(C)[C@@H]1CCC(=C)[C@H](CC=C(C)C=O)[C@]1(C)CCC(=O)O	2356390993	HMGDRTLMZZMEPT-JENIJYKNSA-N	304.430	4.551	50	1	DJGF	
CC1=CC[C@H](O)C(C=O)=C[C@H]2[C@H](CCC(C)=CCC1)C2(C)C	2356446003	VPJVJMGXZXEERF-FHWLQOOXSA-N	302.458	4.602	50	1	DJGF	
CCCc1c(O)ccc2c1O[C@](CCl)(C(CC)CC)CC2=O	587457729	BWJIQGUCCWCJLV-GOSISDBHSA-N	324.848	4.724	50	1	DJGF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC=C(C)C=O	2356730253	QEISDWHCXPKVIH-PIKOESSRSA-N	318.457	4.775	50	1	DJGF	
Cc1cccc(Cl)c1NNC(=O)c1ccc(C(C)(C)C)cc1	653739733	DEEYVOSDEMCNOS-UHFFFAOYSA-N	316.832	4.703	50	1	DJGF	
Cc1cc2c(cc1F)[C@@](C)(CO[Si](C)(C)C(C)(C)C)NCC2	962095439	XATREANEIBJNGQ-GOSISDBHSA-N	323.528	4.517	50	1	DJGF	
CC1(C)[C@@H](Cl)C[C@H](Br)/C(=C\CCl)[C@@H]1Cl	100916053	LYWCAYROTMXQAJ-AFEQIJMISA-N	320.485	4.560	50	1	DJGF	
Cc1cc(C)c2c(=O)c3ccccc3n(CCCCCl)c2c1	103273215	VKNKPQZAOJSRKA-UHFFFAOYSA-N	313.828	4.791	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@H]1O[C@@]12C	2356751752	LSNASGQUVFPPLR-PJBUMPDVSA-N	304.474	4.922	50	1	DJGF	
Cc1c(Cl)ccc2nc([C@H](Br)C(C)(C)F)[nH]c12	587086932	JKEZVJKDLSBVKR-JTQLQIEISA-N	319.605	4.709	50	1	DJGF	
C=C([C@@H]1COC2(CCCCC2)OO1)C12CC3CC(CC(C3)C1)C2	44018540	UWSHAIHMYLCXPY-NNGLDNROSA-N	318.457	4.766	50	1	DJGF	
Fc1ccc(-c2ccc([C@H](CCCl)n3ccnc3)cc2)cc1	40424362	VXGFYHMAMVWYGC-SFHVURJKSA-N	314.791	4.908	50	1	DJGF	
C[C@@H](F)[C@H](N)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587121872	AAOFOGLPSFGJNA-ANLVUFKYSA-N	319.274	4.578	50	1	DJGF	
C[C@H]1C(c2cccs2)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1	40430916	HPPXEFLWKUSKGK-VBKZILBWSA-N	323.461	4.756	50	1	DJGF	
CCCC[C@H](C)C[C@@]1(CC)C=C(CC)[C@@H](CC(=O)OC)OO1	44418033	NADAFJAMWAJIRR-LESCRADOSA-N	312.450	4.582	50	1	DJGF	
COc1ccc(Cl)cc1C#Cc1ccc(CCl)cc1F	587916226	GKSCTAVHQNNMDB-UHFFFAOYSA-N	309.167	4.626	50	1	DJGF	
CC(=O)Oc1ccc(-c2c(CCl)[nH]c3cccc(F)c23)cc1	587633100	RNJBLMWPIWLZBL-UHFFFAOYSA-N	317.747	4.638	50	1	DJGF	
C[C@@H]1CC(C)(C)CCC12OOC1(CCC(C)(C)C[C@H]1C)OO2	38155654	PAOFVOYIIXNBJN-JDPPGYRCSA-N	312.450	4.981	50	1	DJGF	
C[C@H](Cl)C(=O)Nc1c(-c2ccccc2)[nH]c2cc(F)ccc12	587633172	ZLVAMIYOBQSWDP-JTQLQIEISA-N	316.763	4.540	50	1	DJGF	
C[C@@H]1C(c2cccs2)=CC=C(C=O)[C@@H]1c1ccc(N(C)C)cc1	40430922	HPPXEFLWKUSKGK-VLIAUNLRSA-N	323.461	4.756	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(=CC=O)C(=O)O	2356584168	VDJGJNIZFLWFMY-QOJCHSLYSA-N	318.457	4.775	50	1	DJGF	
Oc1c(CCl)cc(F)cc1-c1cc2c3c(cccc3n1)CC2	587214314	XLWHMNCQOOBWKD-UHFFFAOYSA-N	313.759	4.584	50	1	DJGF	
CCCc1ccc(C(=O)NNc2c(Cl)cccc2Cl)cc1	653718778	DHWSXDIQMZPCKK-UHFFFAOYSA-N	323.223	4.703	50	1	DJGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(OC(C)C)cc3[nH]2)cc1	587187555	IMBQMOSYCQJVIP-MHWRWJLKSA-N	317.392	4.723	50	1	DJGF	
CCOC(=O)c1c(N=C=S)sc(-c2ccccc2)c1C	45301297	NWPJOIRNUVSDJE-UHFFFAOYSA-N	303.408	4.635	50	1	DJGF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(=CC=O)CO	2356552630	XVPYSVWPVBKORI-AFYVEPGGSA-N	304.474	4.683	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(C=CBr)[C@@H](Cl)C[C@@H]1Cl	2356778371	SXHBUXFDGVTGQV-XKNYDFJKSA-N	320.485	4.907	50	1	DJGF	
C/C=C(/c1ccccc1)N(C(=O)CCl)c1c(C)cccc1C	472780441	ZOABMCGPPQLHKW-INGKJJEOSA-N	313.828	4.936	50	1	DJGF	
CC(=CC=O)CC[C@]1(C)C2=C(CC[C@@H]1C)C(C)(C)[C@@H](O)CC2	2356717927	YNLONQYDPWSMSG-QSFXBCCZSA-N	304.474	4.826	50	1	DJGF	
Fc1ccc(-c2nnc(SSCc3ccccc3)o2)cc1	1857565820	NRGQMUMUPWNYJJ-UHFFFAOYSA-N	318.398	4.816	50	1	DJGF	
CC1CCC2(CC1)C[C@@](C)(CCOCc1ccccc1)OO2	44406810	ZVVAXGLDDNTAMB-CUYAVPTFSA-N	304.430	4.653	50	1	DJGF	
N#C/C(=C(/O)c1cc2ccccc2o1)c1nc2ccccc2s1	101925167	UVCHOKLMOOMEBM-ATVHPVEESA-N	318.357	4.992	50	1	DJGF	
C[C@]1(Cl)C[C@](C)(C=CCl)[C@@H](Cl)C[C@H]1Br	2356379005	ZXRVNNDUSZKNEH-KATARQTJSA-N	320.485	4.907	50	1	DJGF