smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCCCCCCOC(=O)c1ccccc1N	2575443	NMXZJPNAJUDMAC-UHFFFAOYSA-N	277.408	4.566	30	40	CJEB	
O=C(/C=C\c1cccc2ccccc12)c1cccs1	5722633	VEBMVKFCWFEXEK-KHPPLWFESA-N	264.349	4.797	30	40	CJEB	
CCCCCCCCCC[C@H](O)CCCCC(=O)O	85858219	DLMIUMCETWCTHV-HNNXBMFYSA-N	272.429	4.523	30	40	CJEB	in-vitro
C=CCOc1ccc(Cl)cc1CNc1ccccc1C	409114195	DKUIEKMXLRRIKO-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
N#C[C@@]1(c2ccccc2)CC1(c1ccccc1)c1ccccc1	1632675	HROUJOORCTVOME-OAQYLSRUSA-N	295.385	4.838	30	40	CJEB	
C(=N/[C@@H]1[C@H]2CCC[C@@H]1CC1=C2CCCC1)\c1ccco1	4024006	WPJADQDDXGLFAS-ZTHFWPNFSA-N	269.388	4.758	30	40	CJEB	
CCOc1ccccc1/C=N/c1ccc(C)c(Cl)c1	6965207	DSYBWPNXOGIGHF-WOJGMQOQSA-N	273.763	4.798	30	40	CJEB	
C/C(=N\O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	17300305	UPPMLCHPBFHENL-VCHYOVAHSA-N	294.181	4.975	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(C)c(F)c2)cc1C	44844175	LAZGRXCFTOGTLS-CMDGGOBGSA-N	283.346	4.559	30	40	CJEB	
CCCC[C@H](CC)[C@H](O)C#Cc1ccc(C(C)(C)C)cc1	95631480	LVOWUFXVJMUKGN-PKOBYXMFSA-N	286.459	4.913	30	40	CJEB	
C=CCC(C)(C)C(=O)Nc1ccc(OCC)c2ccccc12	225942007	KGSNYOQXAPGTRM-UHFFFAOYSA-N	297.398	4.779	30	40	CJEB	
O/N=C(/c1ccccc1)C1c2ccccc2-c2ccccc21	22345673	HHOURJFXDJHIPT-MRCUWXFGSA-N	285.346	4.677	30	40	CJEB	
CCCCCCCCCC(=O)N1[C@@H](C)CC[C@H]1C	1732490	FWZPHYNJHPLTAO-GASCZTMLSA-N	253.430	4.527	30	40	CJEB	
O=C1/C(=C\c2cccc(Cl)c2)CCCc2ccccc21	1651015	CCYUZLMAXZQHRT-PTNGSMBKSA-N	282.770	4.943	30	40	CJEB	
C#CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C	29307557	FZRBKIRIBLNOAM-PBGROSLGSA-N	276.420	4.518	30	40	CJEB	in-vitro
CCCC[C@@H](CC)[C@H](O)C#Cc1cc(Cl)ccc1C	95631723	FGCROLAOQPKJQZ-RHSMWYFYSA-N	278.823	4.577	30	40	CJEB	
Cc1cc(N2CCCC2)ccc1/C=N\c1ccc(Cl)cc1	408962181	WZPBYGMMENLPME-MOSHPQCFSA-N	298.817	4.999	30	40	CJEB	
N#Cc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1	216849165	OPDSALDXQGETIT-UHFFFAOYSA-N	296.128	4.583	30	40	CJEB	
CCCCCCCCC1OCC(CC)(CC)CO1	1672386	WBDKXWSOUOQZAE-UHFFFAOYSA-N	256.430	4.916	30	40	CJEB	
Cc1ccc(C#N)c(Sc2ccc(Cl)cc2)c1	95348314	KZMVDIAKCVMJDN-UHFFFAOYSA-N	259.761	4.671	30	40	CJEB	in-vitro
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC[C@H]3O[C@]312	119267482	BUFVYXMPJGYSKJ-YDWBTVLJSA-N	274.448	4.941	30	40	CJEB	
CCOc1ccc(/C=N/c2ccc(C)cc2)cc1Cl	6963963	LWTGIOWBVRGBRM-WOJGMQOQSA-N	273.763	4.798	30	40	CJEB	
CC(C)(C)C1CCC(=NNc2cccc([N+](=O)[O-])c2)CC1	4921259	XFFTYKWPYNOORP-UHFFFAOYSA-N	289.379	4.599	30	40	CJEB	
CCCOc1ccc(/C=N/c2cccc(C)c2C)cc1	6880857	MZAFCKUPFKTQJI-CPNJWEJPSA-N	267.372	4.843	30	40	CJEB	
CCCCCCCCCSCc1ccc(C(=O)O)o1	100283238	DUCXUSVWOCVXIN-UHFFFAOYSA-N	284.421	4.962	30	40	CJEB	
CC1=CC(C)(C)N(C(C)C)c2cc(Cl)c(C#N)cc21	223792318	WYFDMDDCCATSJV-UHFFFAOYSA-N	274.795	4.622	30	40	CJEB	
CCCCCCCCCOc1ccc(C(=O)O)c(F)c1	2512358	PMJPJVHQCIEEHK-UHFFFAOYSA-N	282.355	4.653	30	40	CJEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(C(C)(C)C)cc1	95631481	LVOWUFXVJMUKGN-MJGOQNOKSA-N	286.459	4.913	30	40	CJEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1cc(C)c(C)cc1C	95633868	RCRRMBCTXJJDAN-MJGOQNOKSA-N	272.432	4.541	30	40	CJEB	
Cc1ccc(/N=C/c2cccn2-c2ccc(O)cc2)cc1C	409023304	XHDYIRGSFVCDGK-DEDYPNTBSA-N	290.366	4.550	30	40	CJEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(C(C)(C)C)cc1	95631479	LVOWUFXVJMUKGN-IEBWSBKVSA-N	286.459	4.913	30	40	CJEB	
C=CCOc1nc(-c2ccccc2Cl)nc2ccccc12	5065938	IZORQOGAWOPYPP-UHFFFAOYSA-N	296.757	4.515	30	40	CJEB	
CC/C(C)=N\Nc1nc(-c2ccc(Cl)cc2)cs1	5614164	JKSGMXGOUDXURP-SXGWCWSVSA-N	279.796	4.661	30	40	CJEB	
CCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1	4662536	DJNIXEJOZSKFOD-UHFFFAOYSA-N	280.371	4.579	30	40	CJEB	
CCCCOc1ccc([C@@H](C#N)c2ccccc2)cc1	4867003	SNGGUMHEXXZILC-SFHVURJKSA-N	265.356	4.521	30	40	CJEB	
Fc1ccc(/C=N/Nc2ccc3ccccc3c2)c(F)c1	4985284	WTHXNDKAXTVEHT-RGVLZGJSSA-N	282.293	4.564	30	40	CJEB	
CCCCC(=N/O)/C(=N\O)c1ccc(C2CCCC2)cc1	6396470	LSRPTKDACRJQHO-YGGBKCGDSA-N	288.391	4.543	30	40	CJEB	
C/C=C(C)/C(=N/c1ccc(Cl)c(Cl)c1)N(C)C	104364725	WANSQMUKDVJCHC-BERLUNJMSA-N	271.191	4.551	30	40	CJEB	
N#Cc1ccc(-c2csc(-c3ccc(F)c(F)c3)n2)cc1	62938233	FTJQKGCCUUFIHM-UHFFFAOYSA-N	298.317	4.627	30	40	CJEB	
COc1ccc(/N=C(C)\C(C)=N/c2ccc(OC)cc2)cc1	104316582	LMEYMDPIGMZWSV-AXPXABNXSA-N	296.370	4.589	30	40	CJEB	
CCCCCCCCCC(=O)Nc1ccc(N(C)C)cc1	8450725	SZMLWFIINJHSCM-UHFFFAOYSA-N	290.451	4.832	30	40	CJEB	
COc1ccc(/C=C/C(=O)/C=C\C=C/c2ccccc2)cc1	31623785	KBNIZXFFJWWJME-FYHCJKMXSA-N	290.362	4.547	30	40	CJEB	
Clc1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1	408852658	MLTQIUFSJAVHBP-CPNJWEJPSA-N	284.790	4.691	30	40	CJEB	
CCCCCCCCCNC(=O)c1ccc(OCC)cc1	2734071	JDEAMRUHANVSLY-UHFFFAOYSA-N	291.435	4.566	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)o1	12822310	FZVPAJYVSOETRP-VMPITWQZSA-N	280.245	4.503	30	40	CJEB	
CC(C)=CC(=O)c1ccc(C(F)(F)F)cc1Cl	575361444	FTHCYVPOQNKHOZ-UHFFFAOYSA-N	262.658	4.508	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1ccccc1C(F)(F)F	13827273	ORYJJRNFSMYEFQ-ZHACJKMWSA-N	276.257	4.602	30	40	CJEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1cccc(Cl)c1C	95631574	CMKIKKPOXIPMAE-YOEHRIQHSA-N	278.823	4.577	30	40	CJEB	
CCCCCCCCC(=O)c1ccc(O)c2ncccc12	100935816	ZVZOGNBUTBFUPZ-UHFFFAOYSA-N	285.387	4.874	30	40	CJEB	
CCCCCCCC(=O)N([C@H](C)CC)[C@H](C)CC	2772434	JDBBEXSVBKGBQO-HUUCEWRRSA-N	255.446	4.773	30	40	CJEB	
Cc1cccc(C(=O)/C=C/Sc2nc3ccccc3o2)c1	6504172	YGWWULDDOLDXLM-MDZDMXLPSA-N	295.363	4.625	30	40	CJEB	
C=CCOc1ccccc1/C=N/c1cc(C)ccc1C	8368186	MAEGXRNHPYCZRR-CPNJWEJPSA-N	265.356	4.619	30	40	CJEB	
O=C(/C(=N\c1ccccc1)c1ccccc1)c1ccccc1	100472249	WTZNNBFUSZQZEX-VZCXRCSSSA-N	285.346	4.690	30	40	CJEB	
O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc(F)cc1	7741371	WRIXLELRTBRKSD-RUDMXATFSA-N	294.247	4.741	30	40	CJEB	
ON(/C(=N/C1CCCCC1)c1ccccc1)c1ccccc1	16931719	CSMBRCDNLAFNPE-FMQUCBEESA-N	294.398	4.662	30	40	CJEB	
C#Cc1ccc(-n2c3ccccc3c3ccccc32)cc1	59229186	JJIQKIUIIVFHAN-UHFFFAOYSA-N	267.331	4.765	30	40	CJEB	in-vitro
C=C1N(CCCCCCC)C(=O)OC12CCCCC2	98002639	ZSBDJNGXGVVDOT-UHFFFAOYSA-N	265.397	4.626	30	40	CJEB	
COc1ccccc1/N=C/c1ccc2ccccc2c1	1227577	SGYURGRDDYQCOT-CPNJWEJPSA-N	261.324	4.599	30	40	CJEB	
CSC(/C=C/c1ccccc1)=N\c1ccccc1	17109374	KGDXVHCSIVRCDZ-HQEWTDLPSA-N	253.370	4.793	30	40	CJEB	
Cc1ccc(/C=C2/Cc3c(Cl)cccc3C2=O)s1	49372158	APTFWWQINZZUMK-YFHOEESVSA-N	274.772	4.532	30	40	CJEB	
COc1ccc(-n2cccc2/C=N/c2ccc(C)cc2)cc1	59104948	BGIWNVLZRRAXCP-XSFVSMFZSA-N	290.366	4.545	30	40	CJEB	
[N-]=[N+]=Nc1c(Cl)cc(C(F)(F)F)cc1Cl	79387391	JYKFDWQNPJJVFV-UHFFFAOYSA-N	256.014	4.954	30	40	CJEB	
Cc1ccc2[nH]c3c(c2c1)CCC/C3=N\Cc1ccccc1	100011863	WHGHCLLUXRGSAY-XUTLUUPISA-N	288.394	4.802	30	40	CJEB	
CCCCCCCCOc1ccccc1CNC(C)C	3156734	KZWMBJQFPCEQLF-UHFFFAOYSA-N	277.452	4.924	30	40	CJEB	
CCC(/C=C/c1ccccc1)=N/Nc1ccccc1	5664121	KARJIOPZHGAXLD-SMZZZSPISA-N	250.345	4.578	30	40	CJEB	
Cc1ccc(/C=C/C=C/C(=O)c2ccc(C)cc2)cc1	51330182	QOIHFTSYJKTGTG-GGWOSOGESA-N	262.352	4.756	30	40	CJEB	
Nc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1Cl	60112	PZOAWWNRTUHOBY-CNHKJKLMSA-N	299.588	4.980	30	40	CJEB	
N#Cc1ccc(-c2ccco2)nc1SCc1ccccc1	521088	KXXYTOAXMLSIDO-UHFFFAOYSA-N	292.363	4.506	30	40	CJEB	
CS/C(=N/C#N)Nc1cc2ccccc2c2ccccc12	1667192	XFOPLQJPKWQWRL-UHFFFAOYSA-N	291.379	4.605	30	40	CJEB	
CC/C(=C\C(=O)c1ccc(OC)cc1)Nc1cccc(C)c1	59489062	WTXOHUBJAZHPAD-DTQAZKPQSA-N	295.382	4.592	30	40	CJEB	
CCCCCCCCCCCC(=O)c1ncco1	100297799	RZLRWUMYWJZOOX-UHFFFAOYSA-N	251.370	4.778	30	40	CJEB	
O/N=C(\c1ccccc1)C1c2ccccc2-c2ccccc21	104235110	HHOURJFXDJHIPT-QZQOTICOSA-N	285.346	4.677	30	40	CJEB	
C(=N\c1ccc2ccccc2c1)\c1ccc(N2CCCC2)o1	408851897	HCBLOUJBYIOODP-ZHZULCJRSA-N	290.366	4.784	30	40	CJEB	
Cc1ccc2[nH]c3c(c2c1)CCC/C3=N\C1CCCCC1	131400	OFRIEZHLORKXLQ-CZIZESTLSA-N	280.415	4.934	30	40	CJEB	
N#Cc1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1	5155607	ZGZHQOJYMDWGIW-VMPITWQZSA-N	280.714	4.523	30	40	CJEB	
Cc1ccc(-c2csc(N/N=C/[C@@H]3CC=CCC3)n2)cc1	5610751	SCAVDAOOWROIRD-XWAFYUISSA-N	297.427	4.873	30	40	CJEB	
O=[N+]([O-])c1cccc(/C=N\c2cc(Cl)ccc2Cl)c1	18007249	CUMIXWTUSZXLPX-PXNMLYILSA-N	295.125	4.652	30	40	CJEB	
CC(C)c1ccccc1C(=O)/C=C/c1ccccc1	575357501	OKRSZUUKTMJDLD-OUKQBFOZSA-N	250.341	4.706	30	40	CJEB	
O=[N+]([O-])c1ccc(F)c(/N=C/c2cccc3ccccc23)c1	95450	UBLOIFODPCULFA-YBFXNURJSA-N	294.285	4.638	30	40	CJEB	
CCCC1CCC(c2ccc(C#N)c(Cl)n2)CC1	264307	WYCORDKFEDMXDH-UHFFFAOYSA-N	262.784	4.681	30	40	CJEB	
Clc1cc(Cl)c(/N=C/c2ccccn2)cc1Cl	3233544	VDOWHRCQVVYTSD-REZTVBANSA-N	285.561	4.792	30	40	CJEB	
CCCCCCCSc1nc2ccc(OC)cc2n1C	8399801	YCGDGBZJWYOYMF-UHFFFAOYSA-N	292.448	4.644	30	40	CJEB	
CC(=O)CCCCCCCCCC[C@H]1CC[C@H]2O[C@H]12	104379918	FBEZZTRTZDTXMV-GVDBMIGSSA-N	266.425	4.654	30	40	CJEB	
COc1ccc(C(=O)/C=C/Nc2ccc(C(C)C)cc2)cc1	409059585	QWDZCIIEKFTMEA-OUKQBFOZSA-N	295.382	4.627	30	40	CJEB	
COc1ccc(N=C2c3ccccc3-c3ccccc32)cc1	1602534	WIEQHLSCJUWKQF-UHFFFAOYSA-N	285.346	4.845	30	40	CJEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(C(C)C)cc1	95633085	YQURETIMEIHMQW-IEBWSBKVSA-N	272.432	4.739	30	40	CJEB	
COc1cccc(/N=C/c2cccc(Cl)c2Cl)c1	66100	AYVRFLOKMCSKEE-RQZCQDPDSA-N	280.154	4.753	30	40	CJEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]21CC	5924222	MXXKGWYLIJQEBP-VXAANUECSA-N	298.470	4.704	30	40	CJEB	
Cc1cccc(N/C(S)=N\[C@H](C)CCc2ccccc2)c1	8687740	ANUJUKKNOBTRLV-OAHLLOKOSA-N	298.455	4.714	30	40	CJEB	
CCCCC/C(=N/N)c1ccc2cc3c(cc2c1)CCCC3	17020364	XEKHLIOBKSTVIG-XDOYNYLZSA-N	294.442	4.962	30	40	CJEB	
C=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	77302845	CDCQHKMEOJJEBD-SIRBJWHBSA-N	286.459	4.866	30	40	CJEB	in-vitro
Oc1ccccc1/C=N/c1ccc(Cl)c(C(F)(F)F)c1	100037305	NLBFZQCOVUFPHS-UFWORHAWSA-N	299.679	4.815	30	40	CJEB	
CC(C)(C)C1=CC(Cl)=C[C@](Cl)(C(C)(C)C)C1=O	500781	XHNPIDBRYKQNPQ-CQSZACIVSA-N	275.219	4.688	30	40	CJEB	
CSC1=C(c2ccc(C)s2)/C(=N/C(C)(C)C)C1	4396001	DLVGNEMHAOKTFI-XNTDXEJSSA-N	265.447	4.774	30	40	CJEB	
C=C1C[C@]2(CCC[C@@]3(C)CC[C@H](C(C)C)C[C@]32C)OC1=O	5706388	VWKFBTRLROWZHT-KANFNMMFSA-N	290.447	4.881	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2cccc3ccccc23)o1	12855508	NYFPYIWHIGFQCB-ZHACJKMWSA-N	262.308	4.637	30	40	CJEB	
COc1ccc(/N=C/C=C(\Cl)c2ccc(C)cc2)cc1	16291452	CBODCKNIJPXFPW-SVCOWJGFSA-N	285.774	4.986	30	40	CJEB	
CCCCCCCCCCCCCC[C@@H](O)C(=O)OC	85858176	LQZITXGTIYKQBJ-MRXNPFEDSA-N	286.456	4.612	30	40	CJEB	
C=CCOc1ccccc1/C=N/c1cc(Cl)ccc1C	409210776	MKPZLUNTAZXARL-XDHOZWIPSA-N	285.774	4.964	30	40	CJEB	
C/C=C/C=C/COC(=O)CCCCCCCCC	1734237	RIAFYJJDDNQGRL-HDZFOZLDSA-N	252.398	4.803	30	40	CJEB	
CCCCCCCCCCCCSC1=NCCCN1	97976743	ROBAABQWNXSTDZ-UHFFFAOYSA-N	284.513	4.990	30	40	CJEB	
O/N=C1/CCCCCC[C@@H]1Sc1ccc(Cl)cc1	100965059	FGEZNEOMNUBUIS-DSDLTIFZSA-N	283.824	4.985	30	40	CJEB	
O=C(/C=C/c1ccccc1Cl)c1ccccc1Cl	5722632	HTFGZLAHCFWVMO-MDZDMXLPSA-N	277.150	4.890	30	40	CJEB	
O=C(/C=C/c1cccnc1)c1ccc(-c2cccs2)cc1	32899429	ZHOKBCHMWXOPCE-BJMVGYQFSA-N	291.375	4.706	30	40	CJEB	
CCCCCCCCCn1c([C@H](C)O)nc2ccccc21	50860326	OFVHDAQILKEAHB-HNNXBMFYSA-N	288.435	4.840	30	40	CJEB	
CC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1	62153336	GDPAWDHQMVETLE-NSCUHMNNSA-N	286.758	4.521	30	40	CJEB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(C)c(C)c1)C2	100283376	RPJOGHFODHVZQO-HNAYVOBHSA-N	283.415	4.624	30	40	CJEB	
CCCCCOc1ccc(/C=N/c2ccccc2O)cc1	2896915	XLBOTNIBBVGETK-XMHGGMMESA-N	283.371	4.712	30	40	CJEB	
Cc1cccc(N/C=C/C(=O)c2cccc3ccccc23)c1	409179020	PKIHCFREBRDWCN-OUKQBFOZSA-N	287.362	4.957	30	40	CJEB	
C=CCc1ccccc1O[C@@H](C)c1nc2c(C)cccc2[nH]1	16903913	NZXWJCHITKZAEV-AWEZNQCLSA-N	292.382	4.740	30	40	CJEB	
CCCCCCCC(=O)c1cccc(SC)c1	101474898	DXMUBPAHBQCAAV-UHFFFAOYSA-N	250.407	4.952	30	40	CJEB	
CC(C)c1ccc(/C=N/c2ccc(F)c(F)c2F)cc1	6390113	TYIBBKQQRCWJNJ-AWQFTUOYSA-N	277.289	4.978	30	40	CJEB	
C=C(Br)Cc1cccc(-c2ccccc2)c1	1848444253	JLSWHMFWGVVKFE-UHFFFAOYSA-N	273.173	4.805	30	40	CJEB	
O=C(/C=C/Nc1ccc(Cl)c(Cl)c1)c1ccccc1	3158040	IXMZQDDKARLKJK-CMDGGOBGSA-N	292.165	4.802	30	40	CJEB	
Cc1c(Cl)cccc1/N=C/c1ccc(N2CCCC2)cc1	408959758	FIELBMGJRMTAKL-DEDYPNTBSA-N	298.817	4.999	30	40	CJEB	
Cc1ccc2nc(/N=C(O)\C=C\c3ccccc3)sc2c1	4031583	ZOLSONGSXOXEKS-CSKARUKUSA-N	294.379	4.906	30	40	CJEB	
CCCCCCCN[C@@H]1CCCc2cc(OC)ccc21	43397129	PKIDTLMQYNIGIE-GOSISDBHSA-N	275.436	4.633	30	40	CJEB	
Cc1ccc(/N=C/C=C(\O)c2cccc(C)c2)cc1	100045568	HOPGCQRWCOFEQK-ICFDZUSXSA-N	251.329	4.605	30	40	CJEB	
C=C(c1ccccc1)N1C=CC(=CC=C2C=CC=CC2=O)C=C1	1857621659	VEJASOVVJQXRJK-UHFFFAOYSA-N	299.373	4.548	30	40	CJEB	
C=C(C)CSc1nc(C)nc2sc3c(c12)CCCC3	548858	MSTOUKQZMRGNTL-UHFFFAOYSA-N	290.457	4.547	30	40	CJEB	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1	5252459	FLUPBLPNHLWRLJ-XCVCLJGOSA-N	294.247	4.741	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1cccc(Cl)c1Cl	8380739	PHUNVIASHRARSS-MDZDMXLPSA-N	277.150	4.890	30	40	CJEB	
CCCCCCCC[N+]1(C)CCC[C@H]1c1cccnc1	1718361	SGLUZUWYMRNXEF-LROBGIAVSA-N	275.460	4.724	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccc(C)cc2)cc1	17992316	NFNBCECWJFHKQU-QGOAFFKASA-N	253.345	4.534	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1cc(Cl)cc(Cl)c1O	38981791	LSHZXPCSBYGETG-VOTSOKGWSA-N	293.149	4.595	30	40	CJEB	
Sc1ccccc1/N=C/c1cccn1-c1ccccc1	59249034	CPWWCUAWQLSEDC-QGOAFFKASA-N	278.380	4.517	30	40	CJEB	
Cc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1C	100248289	OWBGHJAGTCDGDC-UDWIEESQSA-N	275.351	4.913	30	40	CJEB	
CCCCCCCCCC(=O)N[C@@H]1CCCC[C@H]1C	97941763	GTIVVGXNIXCGKY-HZPDHXFCSA-N	267.457	4.822	30	40	CJEB	
COc1ccccc1C(=O)/C=C/c1cccc2ccccc12	6788514	NOMDZQUKCWKESA-BUHFOSPRSA-N	288.346	4.745	30	40	CJEB	
C=C(Br)CCCc1cccc(C(F)(F)F)c1	952958822	KFMUXLDEUJFFLG-UHFFFAOYSA-N	293.126	4.937	30	40	CJEB	
O=[N+]([O-])c1cccc(/N=C/c2cccc(Cl)c2Cl)c1	298022	CYMFEVVHVKZHMH-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C	4742866	CYJOYLQIRRWROZ-OGNRNXDYSA-N	298.470	4.560	30	40	CJEB	
N#Cc1nc(-c2ccccc2)oc1/N=N/c1ccccc1	5685226	OJNKAMSYQNAJRF-FMQUCBEESA-N	274.283	4.629	30	40	CJEB	
Cc1ccc(Cl)cc1/N=C/c1cc(Cl)ccc1O	100933797	IJOAWNJWIIGKAO-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
N#Cc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1	216792557	BBAPYOSDIBMBKR-UHFFFAOYSA-N	289.121	4.673	30	40	CJEB	
CCCCN1c2cc(C)c(C#N)cc2[C@H](C)CC1(C)C	260714045	AEPPWKIIWOGPOM-CQSZACIVSA-N	270.420	4.759	30	40	CJEB	
Fc1cccc(-c2ccc(/C=N/c3ccccc3)o2)c1	409010150	JUBBYAORSOOVRO-XDHOZWIPSA-N	265.287	4.836	30	40	CJEB	
C=CCn1c([C@H](CC)Oc2ccccc2)nc2ccccc21	7343633	NIJJZTBNLCQRMJ-SFHVURJKSA-N	292.382	4.752	30	40	CJEB	
CC(=O)/C=C1\SC=C(c2ccccc2)N1c1ccccc1	12379247	RMSPCJAJCDESRN-PDGQHHTCSA-N	293.391	4.669	30	40	CJEB	
CC[C@@H](C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1	17121266	OOFLEXQCPRWYGG-WILPJHFFSA-N	257.160	4.622	30	40	CJEB	
Cc1cc(C)c(C(=O)/C=C/c2ccc(F)cc2)c(C)c1	26442349	MYCAHJZEGJGXTO-RMKNXTFCSA-N	268.331	4.647	30	40	CJEB	
C=C(C)C/C(=C/C(C)(C)OC[C@H]1CO1)[Si](C)(CC)CC	195796633	APKMOUKSGRCMDB-DFSFMLJYSA-N	296.527	4.731	30	40	CJEB	
COc1ccc(/C=C\C(=O)/C=C\C=C/c2ccccc2)cc1	17288542	KBNIZXFFJWWJME-RVVNHXTHSA-N	290.362	4.547	30	40	CJEB	
Cc1cc(C)cc(NC2=CC(=O)CC3(CCCCC3)C2)c1	6590244	ASDLPQQQYZDXNK-UHFFFAOYSA-N	283.415	4.913	30	40	CJEB	
COc1cccc(/C=C/C(=O)/C=C\C=C/c2ccccc2)c1	31601826	MEUQJGNPLMXOPR-DYXZWGCXSA-N	290.362	4.547	30	40	CJEB	
Cc1ccc(/N=C(Cl)\C=C\c2ccccc2)cc1	104251534	WTDMJIQTKGHNNQ-MLNSLSNSSA-N	255.748	4.977	30	40	CJEB	
C[C@@H]1CCC/C(=C/Nc2ccc(Cl)c(Cl)c2)C1=O	409181593	DJAROVIZHZYKTL-URLRMUCDSA-N	284.186	4.678	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccccc2)c(Cl)c1	575361414	CMLWWCBBCDYTRK-CSKARUKUSA-N	256.732	4.545	30	40	CJEB	
COc1ccc(/C=N/Cc2ccc(Cl)cc2)cc1Cl	4089583	WSBOLRRDZFJQHB-VCHYOVAHSA-N	294.181	4.621	30	40	CJEB	
C=C[C@@](C)(CCC=C(C)C)OC(=O)Nc1ccccc1	5601485	HFIBRIBALVQYGS-KRWDZBQOSA-N	273.376	4.926	30	40	CJEB	
CC(=O)Nc1ccc(/C=N/c2ccc3ccccc3c2)cc1	18057263	PZKIWNFGJCWYMT-DEDYPNTBSA-N	288.350	4.549	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2)cc1C	44844067	RZWKYWNROGMDPL-CMDGGOBGSA-N	285.774	4.765	30	40	CJEB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/Nc1nc3ccccc3s1)C2	100213983	DSUZRVNQKPGKQB-OHZJUNCBSA-N	299.443	4.910	30	40	CJEB	
N#Cc1ccc(NC(=O)CCC2CCCCC2)cc1Cl	6526264	KSUNIQYEMKGWGD-UHFFFAOYSA-N	290.794	4.511	30	40	CJEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\CCc1ccccc1	13404089	LCGNUGFTJCILKL-IDSADKGKSA-N	268.400	4.571	30	40	CJEB	
Cc1ccc(/C=C2/C/C(=C/c3ccc(C)cc3)C2=O)cc1	17104773	VKMTXHNTBYCLAE-ZAORYEFMSA-N	274.363	4.743	30	40	CJEB	
Cc1ccc(-c2nc(C#N)c(/N=N/c3ccccc3)o2)cc1	27016185	AZWIQTTWLIIIGG-QZQOTICOSA-N	288.310	4.937	30	40	CJEB	
CCCCCCCCCCCCNc1ncccn1	2153653	WWMHEIDLICRVMM-UHFFFAOYSA-N	263.429	4.809	30	40	CJEB	
O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1cccnc1	5128284	KOZQYIUTVUCUDO-JLHYYAGUSA-N	285.346	4.645	30	40	CJEB	
C/C(=C/C(=O)c1ccccc1)Nc1ccccc1Cl	5411756	DPZSLFKXHUUDDX-QXMHVHEDSA-N	271.747	4.539	30	40	CJEB	
Clc1ccccc1CN/N=C/c1cccc2ccccc12	8811617	PYOIRLKSKQCCQF-UDWIEESQSA-N	294.785	4.617	30	40	CJEB	
CCc1ccccc1N/C=C/C(=O)c1ccc(C)c(C)c1	44843844	IBFZAPCVXNBNMC-VAWYXSNFSA-N	279.383	4.674	30	40	CJEB	
Cc1cc(C)cc(N/C=C/C(=O)c2cc(C)ccc2C)c1	44844323	LJCDVEUEQZLMGP-BQYQJAHWSA-N	279.383	4.729	30	40	CJEB	
CCCCCCCCCC(=O)N1CCCCCC1	103207973	PZUOZVRWVVCKAR-UHFFFAOYSA-N	253.430	4.530	30	40	CJEB	
CCc1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1	409102767	ZXRWGECJQOVTQJ-KGENOOAVSA-N	296.389	4.739	30	40	CJEB	
CCOc1ccc(/N=C/c2ccc3ccccc3c2O)cc1	100248378	QYHWPYDNIXASQO-DEDYPNTBSA-N	291.350	4.695	30	40	CJEB	
Cc1c(C(=O)/C=C/c2ccccc2)cccc1C(F)(F)F	575361335	YCALZPIGTUYJGV-ZHACJKMWSA-N	290.284	4.910	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2sccc2C)cc1C	7743378	QIXHANDZWVHSES-VOTSOKGWSA-N	256.370	4.569	30	40	CJEB	
COc1ccc2c(c1)CC/C(=C/c1ccccc1Cl)C2=O	8664645	BPAGOOXZYOWENE-UVTDQMKNSA-N	298.769	4.561	30	40	CJEB	
CCCCCCCCCCCCCCOC(=O)[C@H](C)O	85911481	BORJONZPSTVSFP-INIZCTEOSA-N	286.456	4.612	30	40	CJEB	
O=[N+]([O-])c1ccc(F)c(/N=C/c2ccc3ccccc3c2)c1	273843	JTOPPDBVFHJWJS-YBFXNURJSA-N	294.285	4.638	30	40	CJEB	
C/C1=C/C=C/C2=CC=CC=C(/C=C/C=C(/C)C#CC#C1)C2	68564967	GUEZHIWHTOQNTO-ZBHVAAGUSA-N	270.375	4.825	30	40	CJEB	
Cc1ccc(/N=C\c2c(O)ccc3ccccc23)c(C)c1	61279	OXXMQKOVIVAAJR-NDENLUEZSA-N	275.351	4.913	30	40	CJEB	
Cc1ccc(N/C=C\C(=O)c2ccc3c(c2)CCCC3)cc1	13405289	DDHIVZIBMRQCTA-SEYXRHQNSA-N	291.394	4.682	30	40	CJEB	
O=[N+]([O-])c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1	59513706	CLQOXORIPRRABS-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
COc1ccc(/C=N/CC23CC4C[C@H](CC[C@@H](C4)C2)C3)cc1	100483618	TZCAEOIBKYCLBL-JBLLKWIJSA-N	297.442	4.721	30	40	CJEB	
Cc1cc(/N=C\c2c(O)ccc3ccccc23)ccc1F	106674927	NKVYKSRPRDWZJR-JAIQZWGSSA-N	279.314	4.744	30	40	CJEB	
C[C@]12CC[C@@H](C#N)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12	253596679	UUPROOABQTVHJK-GWQPBEPRSA-N	299.458	4.738	30	40	CJEB	
CCCCCCCCCCCCN1C[C@H](C)OC1=S	68564799	IVMJRVQLLHOXMV-HNNXBMFYSA-N	285.497	4.913	30	40	CJEB	
Cc1cc(C(C)(C)C)cc(/C=N/c2ccccc2)c1O	104370348	JAYODFFYEKOCED-XDHOZWIPSA-N	267.372	4.749	30	40	CJEB	
CCOc1ccc(Cl)cc1/C=N/c1ccc(F)cc1	409095336	AVZFIGBPJWZAGL-VCHYOVAHSA-N	277.726	4.628	30	40	CJEB	
CCCCCCC(=O)/C=C\c1ccc(Cl)cc1	16955362	ORNMBQVPJJQBDC-XFXZXTDPSA-N	250.769	4.893	30	40	CJEB	
CCCCCCC[C@H](CC(=O)OCC)C(C)(C)C	104122383	CGJHAZROYNDERC-CQSZACIVSA-N	256.430	4.962	30	40	CJEB	
COc1ccc(/C=N/c2ccc(F)cc2)c2ccccc12	292139	GIKXCICHEQMYAE-UDWIEESQSA-N	279.314	4.738	30	40	CJEB	
Brc1ccc(/N=C/c2c[nH]c3ccccc23)cc1	587972	LBGPGTLYNQLPGT-RQZCQDPDSA-N	299.171	4.681	30	40	CJEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1cc(C)cc(C)c1)C2	100280314	AVBOROZERHAJMZ-BEFAXECRSA-N	283.415	4.624	30	40	CJEB	
CCCCCCCC[C@]1(C)N=C(c2ccccc2)C=[N+]1[O-]	102997160	TVKHETJQAABPLE-GOSISDBHSA-N	286.419	4.537	30	40	CJEB	
O=C(/C=C/c1ccc(F)cc1)c1ccc2ccccc2c1	5280547	BCVIZJTYUVWPOB-KPKJPENVSA-N	276.310	4.875	30	40	CJEB	
CCCCCCCCC(=O)c1cc(OC)cc(OC)c1	101472663	PLAGOKNYICGQAY-UHFFFAOYSA-N	278.392	4.637	30	40	CJEB	
c1ccc(NN=C2CCC(c3ccccc3)CC2)cc1	4925850	FFSPDNTYTOVHRV-UHFFFAOYSA-N	264.372	4.812	30	40	CJEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(Cl)cc2)c1	44844508	YZKOUPAESAHMAK-MDZDMXLPSA-N	285.774	4.765	30	40	CJEB	
CCCCCCCCOc1c(Cl)cc(C=O)cc1OC	59055091	UZRGISDGRRYMFT-UHFFFAOYSA-N	298.810	4.900	30	40	CJEB	
CCOc1cc(/C=N/c2cc(Cl)ccc2C)ccc1O	6960093	WFFTURPBANWHBD-VCHYOVAHSA-N	289.762	4.503	30	40	CJEB	
Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccc(F)cc1)CC2	33502527	PSGHOFJYYMPELV-PTNGSMBKSA-N	280.342	4.655	30	40	CJEB	
Fc1ccc(/C=N\c2cccc(Cl)c2Cl)cc1	100413486	FJIJNRYQNRGZMQ-IUXPMGMMSA-N	268.118	4.883	30	40	CJEB	
COc1ccc(/N=C/c2c(Cl)cccc2Cl)cc1	100031431	UJFOZMIWJJXOHZ-RQZCQDPDSA-N	280.154	4.753	30	40	CJEB	
Cc1ccc(O)cc1/N=C/c1ccc(Cl)cc1Cl	5006761	MBXKWQYGMDLUSJ-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1	8487378	WXTCAWIUBANCFK-NTUHNPAUSA-N	288.346	4.745	30	40	CJEB	
O=C1/C(=C\c2ccc(Cl)c(Cl)c2)Cc2ccccc21	33739801	JFGBTUKTNKHZNZ-GHXNOFRVSA-N	289.161	4.816	30	40	CJEB	
CCCCCC/C=C\CCCCCCCC(N)=O	100079757	YRPQTVNCCVPGFA-FPLPWBNLSA-N	253.430	4.729	30	40	CJEB	
N#Cc1cc2c(cc1C#N)Oc1ccc3ccccc3c1C=C2	78546286	SHMGRSUSZYIPPA-UHFFFAOYSA-N	294.313	4.859	30	40	CJEB	
Cc1ccc(/C=C/C(=O)c2cc3ccccc3o2)s1	5129518	HRFONZIBVQRIHY-CMDGGOBGSA-N	268.337	4.699	30	40	CJEB	
C/C=C/C(=O)OCC/C=C\CCCCCCCC	136739104	VPVYOJQBLAZGEP-DVRGKXNHSA-N	252.398	4.803	30	40	CJEB	in-vitro
CCCCCCCCCCCCCC[C@H](O)C(=O)OC	85858171	LQZITXGTIYKQBJ-INIZCTEOSA-N	286.456	4.612	30	40	CJEB	
CCOc1ccc(Cl)cc1/C=N\c1ccccc1C	409109020	ZORGVUPUAMKYDH-WQRHYEAKSA-N	273.763	4.798	30	40	CJEB	
CCn1c(C)cc(/C=N\c2ccccc2Cl)c1C	409102160	YFXDWSAJYLZZGV-YVLHZVERSA-N	260.768	4.529	30	40	CJEB	
C=CCCCCCCCCC(=O)Nc1cccnc1Cl	2057730	HQDYZIQURKVRTI-UHFFFAOYSA-N	294.826	4.980	30	40	CJEB	
CC1(C)/C(=N/N=C2\[C@H]3CC[C@H](C3)C2(C)C)[C@@H]2CC[C@H]1C2	5733879	XQRJPTRQKQARPX-YVJHITRFSA-N	272.436	4.696	30	40	CJEB	
N#Cc1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1	7717989	XPIUFIXKKPXZFT-OUKQBFOZSA-N	283.330	4.608	30	40	CJEB	
Cc1ccc(/C=C2/C/C(=C\c3ccc(C)cc3)C2=O)cc1	18022531	VKMTXHNTBYCLAE-VHVWWYSBSA-N	274.363	4.743	30	40	CJEB	
CCCC[C@H](CC)C/N=C\c1ccc(Cl)cc1	104064077	CPAOGDRPZVHEIC-IGWPVBGESA-N	251.801	4.975	30	40	CJEB	
Cc1ccc(/N=C\c2ccc(N3CCCC3)cc2C)c(C)c1	408962572	ZIPAWTKKQCGFBU-STZFKDTASA-N	292.426	4.963	30	40	CJEB	
CCCCCCCc1ccc([C@H]2NCCS2)cc1	100007579	YATIBVVJYZDFRO-INIZCTEOSA-N	263.450	4.535	30	40	CJEB	
CC(C)[C@H]1CC[C@@H](C)/C(=C/C(=O)c2ccccc2)C1	100364241	WKPZMAJNEQZHGS-QBGPEFOPSA-N	256.389	4.888	30	40	CJEB	
Cc1c(/N=C/c2ccc3ccccc3c2)cccc1[N+](=O)[O-]	66065	LAXLOFPUAUDNSS-XDHOZWIPSA-N	290.322	4.807	30	40	CJEB	
Cc1ccc(COc2ccc3ccccc3c2C#N)cc1	11826459	FXWASSQLWMBRMJ-UHFFFAOYSA-N	273.335	4.599	30	40	CJEB	
CN1/C(=C/C=C/C(=O)c2ccccc2)Sc2ccccc21	100081664	XYCAKVQNHCQGSC-KHFJBXOGSA-N	293.391	4.509	30	40	CJEB	
CCCCCCCC#Cc1cc(F)c(F)c(F)c1	101734521	AGTNSCXGNMPMQG-UHFFFAOYSA-N	254.295	4.816	30	40	CJEB	
C=CCOc1ccc(/C=N/c2ccc(C)c(C)c2)cc1	409214718	YBVJEOJJEPPNQX-CPNJWEJPSA-N	265.356	4.619	30	40	CJEB	
CC[C@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccccc1	1577862	DYVQSJVLMSWWDO-RTBURBONSA-N	276.379	4.853	30	40	CJEB	
N#CC1(Nc2ccc3c4c(cccc24)CC3)CCCCC1	1735762	JULVCARYDTUARG-UHFFFAOYSA-N	276.383	4.577	30	40	CJEB	
CCC[N+](/C=C/C(=O)c1ccc(C)cc1)(CCC)CCC	2557624	WLHXPVNMCUEMGD-FOWTUZBSSA-N	288.455	4.738	30	40	CJEB	
Cc1sc(N/N=C\[C@@H]2CC=CCC2)nc1-c1ccccc1	9357708	UJESCUXYJPHILH-IIMQCXAKSA-N	297.427	4.873	30	40	CJEB	
CCCCCCCCCC(=O)OCCC[C@@H]1CCCO1	100300480	MCIBZJFAXPOJHU-INIZCTEOSA-N	284.440	4.630	30	40	CJEB	
CCCCCCCCC[C@@H](C[C@H](OC)OCC)OC	100300667	JWANSQVVYWAKTI-JKSUJKDBSA-N	274.445	4.541	30	40	CJEB	
C#Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1	228928692	XKZXCJRMZBWYRN-UHFFFAOYSA-N	277.150	4.554	30	40	CJEB	
N#C[C@H](Sc1ccccn1)c1ccc(Cl)cc1Cl	1401868	IMOARBXBRGEBHD-LBPRGKRZSA-N	295.194	4.745	30	40	CJEB	
C=C1C[C@]2(CCC[C@]3(C)CC[C@@H](C(C)C)C[C@@]23C)OC1=O	5706389	VWKFBTRLROWZHT-OWYHZJEWSA-N	290.447	4.881	30	40	CJEB	
Cc1cc(C)c(C(=O)/C=C\c2ccccc2)c(C)c1	17002058	FLJAEHNSTVEODG-KTKRTIGZSA-N	250.341	4.508	30	40	CJEB	
CCCCCC/C=C(/I)CC	98175104	GVXGLGJVTVOFIL-MDZDMXLPSA-N	266.166	4.686	30	40	CJEB	
CCCCCCCCCCCCCOP(O)O	113187004	BWPNIANVWARHPR-UHFFFAOYSA-N	264.346	4.526	30	40	CJEB	
FC(F)(F)c1cccc(/C=N/Nc2ccc(Cl)cc2)c1	4933292	SXRGRRXGEHBMGI-DJKKODMXSA-N	298.695	4.805	30	40	CJEB	
F/C(=C/CC(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F	575330499	QZEZJTWMSVFQLB-HNQUOIGGSA-N	296.079	4.625	30	40	CJEB	
O=[N+]([O-])c1ccc(-c2ccc(/N=C/c3ccco3)cc2)cc1	296030	FANMDPNTOKXORM-LDADJPATSA-N	292.294	4.605	30	40	CJEB	
O=C1C=C(Nc2ccc3c(c2)oc2ccccc23)CCC1	5936960	DIQSNUABGQRZPZ-UHFFFAOYSA-N	277.323	4.635	30	40	CJEB	
CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC(N)=O	100063482	PIBPDMARGRAGIJ-IAGOWNOFSA-N	297.483	4.720	30	40	CJEB	
Cc1cc(N2CCCC2)ccc1/C=N/c1cccc(Cl)c1	408959814	GFVPMXGBKCMPHN-DEDYPNTBSA-N	298.817	4.999	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1cc(Cl)ccc1Cl	6340871	NBHJVZRPJLRZIR-RMKNXTFCSA-N	277.150	4.890	30	40	CJEB	
C=CCc1ccccc1O[C@H](C)c1nc2ccc(C)cc2[nH]1	15833612	BJDJRQAYNGXQLC-CQSZACIVSA-N	292.382	4.740	30	40	CJEB	
CC[C@H](C)C[C@](C)(O)C#Cc1ccc(C(C)(C)C)cc1	95631471	ZQZCQQIIBPTQNB-HNAYVOBHSA-N	272.432	4.523	30	40	CJEB	
CCCOc1cccc(/C=N\c2ccc(C)cc2C)c1	409216427	IEBHVZUGRBSQQB-UYRXBGFRSA-N	267.372	4.843	30	40	CJEB	
CC(C)Cc1ccc(C(=O)/C=C/c2ccccc2)cc1	575357475	MUGLENHCLBZDSU-JLHYYAGUSA-N	264.368	4.781	30	40	CJEB	
CSc1cccc(N/C=C/C(=O)c2ccc(C)c(C)c2)c1	44843936	MQDVHIXWWOKPSK-MDZDMXLPSA-N	297.423	4.834	30	40	CJEB	
CCCCCCCCC[C@H]1OCC(C)(C)[C@@H](C)O1	1674911	ASAZCBKJKQLHIR-CABCVRRESA-N	256.430	4.915	30	40	CJEB	
N#Cc1ccc(-c2ccc(Cl)cc2Cl)[nH]c1=S	6321120	KDANTFUXYJLEAR-UHFFFAOYSA-N	281.167	4.590	30	40	CJEB	
Cc1ccc(Oc2cc(C#N)c3ccccc3n2)cc1C	3265939	KKURZNBRUAKTIK-UHFFFAOYSA-N	274.323	4.516	30	40	CJEB	
Cc1ccc(NC2=CC(=O)CC3(CCCCC3)C2)cc1	6590241	YEPQSOSSCNZAPS-UHFFFAOYSA-N	269.388	4.604	30	40	CJEB	
C(=N/c1ccc2ncccc2c1)\c1ccc2ccccc2n1	13236364	RXRWIWGTIYEVCR-FYJGNVAPSA-N	283.334	4.534	30	40	CJEB	
C=C[C@@](C)(CC/C=C(/C)CCC=C(C)C)OC(C)=O	17327635	PRNJXUQTUSFYLV-KSVUCXBSSA-N	264.409	4.967	30	40	CJEB	
Cc1ccc(NC=CC(=O)[C@]2(C)CC[C@@H](C)C2(C)C)cc1	2049241039	QQWKZFTXPAXXIF-BEFAXECRSA-N	285.431	4.952	30	40	CJEB	
N#Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1Cl	41127214	NFLFHOKXICZTAD-UHFFFAOYSA-N	289.121	4.673	30	40	CJEB	
CCCCCCCCCCN[C@@H](/C=N/O)c1ccccc1	100933963	KWEATCWTMKTFMX-CSRGTXSUSA-N	290.451	4.918	30	40	CJEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1n1c2ccccc2c2ccccc21	100988698	SQJXMXVAGRXOEW-QRTHIBMRSA-N	290.366	4.596	30	40	CJEB	
Oc1c(C=Nc2cccc(Cl)c2)ccc2ccccc12	260840624	NHQNHYGIPCHADR-UHFFFAOYSA-N	281.742	4.949	30	40	CJEB	
CC[C@@H](C)/C(=N\c1ccc(Cl)c(Cl)c1)N(C)C	17302499	YETCOPHNOQIHKS-IPTMZHPMSA-N	273.207	4.631	30	40	CJEB	
CCOc1ccccc1/C=C/C(=O)c1ccc(C)c(C)c1	32126700	KLUWCSKFUAHWPA-VAWYXSNFSA-N	280.367	4.598	30	40	CJEB	
N#CC1(Nc2ccc(-c3ccccc3)cc2)CCCC1	1686511	MINURIOHPSGQIM-UHFFFAOYSA-N	262.356	4.602	30	40	CJEB	
C=CCNc1ncc(C2(c3ccccc3)CCCC2)s1	1843677	NJPDJLSOTSLRPD-UHFFFAOYSA-N	284.428	4.601	30	40	CJEB	
C=C(C)[C@H]1CC=C(C)/C(=N/N=C(\S)Nc2ccccc2)C1	12404011	DBQLVOPQWCHCRZ-XZKWLNOSSA-N	299.443	4.673	30	40	CJEB	
C=C(Br)CCc1ccc2ccccc2c1	71795298	OZCUKRUVVLKSAD-UHFFFAOYSA-N	261.162	4.681	30	40	CJEB	
Cc1cccc(C(=O)/C=C\c2ccc(Cl)cc2)c1	95932086	NXXKVQLJBJHFCT-YFHOEESVSA-N	256.732	4.545	30	40	CJEB	
CCCCCCCC(=O)c1cc(Cl)ccc1OC	101471253	HHKJWHNBRPZRFQ-UHFFFAOYSA-N	268.784	4.892	30	40	CJEB	
C=CC(=O)NC1(CCCCCCCC)CCCCC1	3145300	KOQPFVARPMYRNC-UHFFFAOYSA-N	265.441	4.742	30	40	CJEB	
C=C(Br)CCc1cccc(Cl)c1Cl	953055935	VLLLDIQKUXZPBE-UHFFFAOYSA-N	279.992	4.835	30	40	CJEB	
O=[N+]([O-])c1cccc(/C=N/c2cc(Cl)cc(Cl)c2)c1	65310	AIYOVXNKXWPESZ-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
Cc1cc(C)cc(/N=C/c2c(O)ccc3ccccc23)c1	297458	HVPBPQZLDPVDRG-UDWIEESQSA-N	275.351	4.913	30	40	CJEB	
C/C(=N\Nc1ccccc1C(F)(F)F)c1cccs1	7941405	OHQLOUUNKFPVMV-RQZCQDPDSA-N	284.306	4.603	30	40	CJEB	
CC(C)(C)C1CCC(=NOC(=O)/C=C\c2ccccc2)CC1	12855755	AIVFXKWOWLXXHX-FMVWKBIMSA-N	299.414	4.835	30	40	CJEB	
C=CC[n+]1c(-c2ccccc2)csc1Nc1ccccc1	1466256	ZCNSDQFTIOUUOI-UHFFFAOYSA-O	293.415	4.632	30	40	CJEB	
CC(C)(C)c1cc(C2CCCCC2)cc(/C=N/O)c1O	5632509	FVAKPXJRJLTZQA-WOJGMQOQSA-N	275.392	4.546	30	40	CJEB	
CC(C)N(/C(S)=N\C1CCCCC1)c1ccccc1	13683932	GTZWPRRTNWLEBM-UHFFFAOYSA-N	276.449	4.520	30	40	CJEB	
C=CCSc1ccccc1C(=O)Nc1ccc(CC)cc1	219798286	WCMBNDXZLREILN-UHFFFAOYSA-N	297.423	4.779	30	40	CJEB	
CCCCCCCOC(=O)Nc1ccc(OCC)cc1	2022565	CUYPTUXUEPKQFW-UHFFFAOYSA-N	279.380	4.604	30	40	CJEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1[C@@H](C#N)CC2=O	118929179	NKIRDXHQPLJLPM-QTXNHLGWSA-N	299.458	4.738	30	40	CJEB	
N#Cc1c(Cl)ncc(Cl)c1-c1cccc(Cl)c1	256050488	FEXYBYYQMXBNLR-UHFFFAOYSA-N	283.545	4.580	30	40	CJEB	
C=CCn1c(C)c(/C=N/Nc2ccccc2)c2ccccc21	408817203	MVLZYOXCQKHMRO-XSFVSMFZSA-N	289.382	4.582	30	40	CJEB	
Cc1ccc(/C=C2/CC(C)C/C(=C\c3ccc(C)o3)C2=O)o1	89216	AVRFUDRRRAJRSX-MBKDJOQRSA-N	296.366	4.955	30	40	CJEB	
COc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1	4363523	NEDCOCFMBGWGCE-VGOFMYFVSA-N	294.394	4.889	30	40	CJEB	
c1ccc(/N=C(/Nc2ccccc2)Oc2ccccc2)cc1	17310747	IUNQHINZOKZXGI-UHFFFAOYSA-N	288.350	4.865	30	40	CJEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(C(C)(C)C)cc1	95631482	LVOWUFXVJMUKGN-HKUYNNGSSA-N	286.459	4.913	30	40	CJEB	
COc1ccc(/C=N/c2ccc(C)cc2O)c2ccccc12	95388	PTFGLRLCOFNQLW-UDWIEESQSA-N	291.350	4.613	30	40	CJEB	
Cc1cccc(C(=O)/C=C/c2c(F)cccc2Cl)c1	71977185	OZBXWHOJJMAPHC-CMDGGOBGSA-N	274.722	4.684	30	40	CJEB	
CCCCCCCCNCc1ccc(N2CCCC2)cc1	105342739	WGNRRUCJJPIGIG-UHFFFAOYSA-N	288.479	4.737	30	40	CJEB	
CCn1c(C)c(/C=C/C(=O)c2ccccc2)c2ccccc21	215390511	BJMQCBZXXVUJSZ-BUHFOSPRSA-N	289.378	4.866	30	40	CJEB	
Fc1ccccc1/N=C\c1ccc(N2CCCCC2)cc1	408959868	HEODQRQCGATLDE-ZHZULCJRSA-N	282.362	4.567	30	40	CJEB	
CCOc1ccc(Cl)cc1/C=N/c1cccc(F)c1	409106249	MVXICFCSXWUWNY-VCHYOVAHSA-N	277.726	4.628	30	40	CJEB	
O=C1c2ccccc2-c2ccc(/N=C/c3ccccc3)cc21	18096176	ZHPAQUWLEXUPEW-FYJGNVAPSA-N	283.330	4.649	30	40	CJEB	
Cc1ccc2nc(/N=C(O)\C=C/c3ccccc3)sc2c1	33293299	ZOLSONGSXOXEKS-NTMALXAHSA-N	294.379	4.906	30	40	CJEB	
O=C(/C=C/c1ccc(Cl)cc1)c1cccc(Cl)c1	71976989	ZAEJRVCUOPUWCC-RMKNXTFCSA-N	277.150	4.890	30	40	CJEB	
Cc1ccc(/C=C2/Sc3ccccc3C2=O)c(C)c1C	315360	JGWLFPUDWZBTEU-LICLKQGHSA-N	280.392	4.941	30	40	CJEB	
Cc1cc(/C=N/c2ccccc2)c(C)n1-c1ccccc1	3193572	TUNFLHKMJUQIKC-XSFVSMFZSA-N	274.367	4.845	30	40	CJEB	
CCCCCCCCCCCc1ccn(C(=O)OCC)n1	104354572	VIXNSIZQDKGBNE-UHFFFAOYSA-N	294.439	4.961	30	40	CJEB	
C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccco1	65283	HYDQJJZMVAKMOT-QGOAFFKASA-N	262.312	4.774	30	40	CJEB	
Clc1ccc(/N=C\c2cc(Cl)nc(Cl)c2)cc1	163187	TZWXHSROSPFTIX-APSNUPSMSA-N	285.561	4.792	30	40	CJEB	
N#Cc1ccccc1COc1ccccc1-c1ccccc1	11834155	GHLLPGJPVHCGHK-UHFFFAOYSA-N	285.346	4.804	30	40	CJEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1cccc(Cl)c1C	95631573	CMKIKKPOXIPMAE-PBHICJAKSA-N	278.823	4.577	30	40	CJEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C	118927853	CYJOYLQIRRWROZ-URNIPBEBSA-N	298.470	4.560	30	40	CJEB	
CC(=O)/C=C\c1ccc2c(c1)C(C)(C)CCC2(C)C	1758708	ALIFOKAJBCPWND-SREVYHEPSA-N	256.389	4.638	30	40	CJEB	
CC(C)Oc1ccc([C@H](CC#N)c2ccc(F)cc2)cc1	5478210	KSKQLHCAQVXDBA-GOSISDBHSA-N	283.346	4.658	30	40	CJEB	
C[C@@H]1C/C(=C\c2ccccc2)C(=O)/C1=C/c1ccccc1	16920096	UXKDFKBXAPVURZ-GWSAQIJISA-N	274.363	4.763	30	40	CJEB	
Oc1ccccc1/C=N/c1ccc(Cl)cc1C(F)(F)F	100037307	XEAAIRAJCHKWCB-UFWORHAWSA-N	299.679	4.815	30	40	CJEB	
C/C(=C\C(C)=N\c1ccccc1)Nc1ccccc1	100252910	PWYOZUDBDQUBBL-MNOJGGAQSA-N	250.345	4.795	30	40	CJEB	
CCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)F	575330181	HMGKWDKYLWEYAV-SREVYHEPSA-N	266.200	4.956	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1C	292404	XWGOGGOZEWVALE-RQZCQDPDSA-N	288.734	4.616	30	40	CJEB	
C=CCSc1nc2c(c([C@@H]3CC=CCC3)c1C#N)CCC2	3894106	NQYSNYAVVUPZLS-CYBMUJFWSA-N	296.439	4.544	30	40	CJEB	
C=CC[C@]1(O)c2ccccc2Sc2ccc(Cl)cc21	5157891	TVKIVQFMOWEWHQ-INIZCTEOSA-N	288.799	4.617	30	40	CJEB	in-vitro
Cc1ccc(-n2cccc2/C=N/c2cccnc2)cc1Cl	409010429	KLNMLGKBJGMBBZ-UDWIEESQSA-N	295.773	4.585	30	40	CJEB	
O=C(/C=C/c1cccc(Cl)c1)c1ccccc1Cl	5344634	PGNJPPYRDJUKDJ-CMDGGOBGSA-N	277.150	4.890	30	40	CJEB	
CC(C)(C)c1ccc(/C(O)=N/c2ccccc2S)cc1	5825316	WTFMIXJSHWUMLP-UHFFFAOYSA-N	285.412	4.909	30	40	CJEB	
C=C(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@](C)(C#N)CCC[C@@]21C	6186048	NZWZHRATYXDBJK-AABGKKOBSA-N	293.410	4.894	30	40	CJEB	
COc1ccc(Cl)cc1/N=C/c1ccc2ncccc2c1	12599840	OZOHGPYMQALUAL-RGVLZGJSSA-N	296.757	4.647	30	40	CJEB	
CC(C)c1ccc(N/C=C2\CCCCCC2=O)cc1	33717366	LUOHPKGUSYRDEI-NTCAYCPXSA-N	257.377	4.639	30	40	CJEB	
CCCCCCCCCCCC(=O)Nc1cc(C)on1	110110240	WFXABAFEHJKGPR-UHFFFAOYSA-N	280.412	4.842	30	40	CJEB	
CCCCCCCCCCCCSC(N)=S	1865455	OFFDBKDOQPHOJJ-UHFFFAOYSA-N	261.500	4.884	30	40	CJEB	
COc1ccc2cc(C(=O)/C=C/c3ccsc3)ccc2c1	6897866	NPXHDGCFUNRHBP-FARCUNLSSA-N	294.375	4.806	30	40	CJEB	
C[C@H]1C(=O)/C(=C/c2ccc(Cl)cc2)[C@@H]2C[C@H]1C2(C)C	12652745	PXJGEAZXDDGPDF-OVOXLBPWSA-N	274.791	4.605	30	40	CJEB	
C=CCSc1ncc(-c2ccccc2)n1-c1ccccc1	44085298	JHDZPSYWIYFAPO-UHFFFAOYSA-N	292.407	4.817	30	40	CJEB	
Cc1cccc(/C=N/c2ccc3c4c(cccc24)CC3)c1O	100443532	VGQROOFMJFFLIS-CIAFOILYSA-N	287.362	4.703	30	40	CJEB	
Cc1ccc(Cl)cc1N/C(S)=N/Cc1ccccc1	6923979	PHONCUOVOQBPLQ-UHFFFAOYSA-N	290.819	4.546	30	40	CJEB	
CCC(/C=C/c1ccccc1)=N\Nc1ccc(C)cc1	16942832	HWAMKKWDCYOCFE-YWUXTCLMSA-N	264.372	4.886	30	40	CJEB	
CCCCCCCCOc1ccc(Cl)cc1CO	104588228	FHTYTFOIURBUQY-UHFFFAOYSA-N	270.800	4.572	30	40	CJEB	
C(=N\N(Cc1ccccc1)c1ccccc1)\c1ccccc1	4974310	MNSMWDJATBUBDS-PGMHBOJBSA-N	286.378	4.727	30	40	CJEB	
C/C(=N\Nc1ccc(F)cc1F)c1cc2ccccc2o1	5162480	ZBFDMWISCDFAOF-VXLYETTFSA-N	286.281	4.547	30	40	CJEB	
Cc1cccc(/C=C2\CSc3ccc(F)cc3C2=O)c1	13135323	FHMQZMQUFPESQN-MDWZMJQESA-N	284.355	4.506	30	40	CJEB	
Cc1cc(O/C=C/C(=O)c2ccc(F)cc2)ccc1Cl	16282286	ODWACLOJKWUGOR-CMDGGOBGSA-N	290.721	4.563	30	40	CJEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1c(C)cccc1C)C2	16527374	RQYVEQYHMWXSFR-KXBFYZLASA-N	283.415	4.624	30	40	CJEB	
Cc1cccc(/C=C/C(=O)c2ccc(C)cc2C)c1	71977106	COKRFTWJMTZEQD-CSKARUKUSA-N	250.341	4.508	30	40	CJEB	
C[C@@H]1C/C(=C\c2ccccc2)C(=O)/C1=C\c1ccccc1	104062451	UXKDFKBXAPVURZ-IBUKLMTASA-N	274.363	4.763	30	40	CJEB	
CCCCCCCCNCc1cc(Cl)ccc1OC	102560540	OJFVKZCCGRAHML-UHFFFAOYSA-N	283.843	4.799	30	40	CJEB	
C=C(Cl)/C(=N\c1ccccc1Cl)NC(C)(C)C	1576216	ZVTCQZVCXDJAJY-UHFFFAOYSA-N	271.191	4.511	30	40	CJEB	
C=CCOc1ccc(/C=N/c2ccccc2)cc1Cl	6295865	FJIVLZBPQDAQRN-LDADJPATSA-N	271.747	4.655	30	40	CJEB	
Cc1oc(/N=C/c2ccc(Cl)cc2Cl)c(C#N)c1C	100174846	XWGMVBYXQUHELQ-CNHKJKLMSA-N	293.153	4.826	30	40	CJEB	
CCCCCCCC(CO)(CO)CCCCCCC	101004878	VMZONUPXCCDQPA-UHFFFAOYSA-N	272.473	4.678	30	40	CJEB	
CCCCCCC[C@@H](C(=O)c1ccccc1)N1CCCC1	204257285	RYJXAZXFWIWTOJ-SFHVURJKSA-N	287.447	4.694	30	40	CJEB	in-vitro
CCOc1ccc(Cl)cc1/C=N\c1ccccc1F	409121863	YNRQMJIJCATISD-ZDLGFXPLSA-N	277.726	4.628	30	40	CJEB	
C=CCCC(=O)c1ccc(C(F)(F)F)c(Cl)c1	575360908	RSKRTLUTMLCNNB-UHFFFAOYSA-N	262.658	4.508	30	40	CJEB	
CCCCc1ccc(/C=C\C(=O)c2ccc(O)cc2)cc1	71617300	LFLVYHVGNKJGBV-ZROIWOOFSA-N	280.367	4.631	30	40	CJEB	
Cc1ccccc1C(=O)/C=C/c1cccc(Cl)c1	71977135	UIELOQCHMQUQEU-MDZDMXLPSA-N	256.732	4.545	30	40	CJEB	
CCCCCCCC(=O)N([C@@H](C)CC)[C@@H](C)CC	2772431	JDBBEXSVBKGBQO-GJZGRUSLSA-N	255.446	4.773	30	40	CJEB	
C=C1C[C@]2(CCC[C@@]3(C)CC[C@@H](C(C)C)C[C@]32C)OC1=O	5706387	VWKFBTRLROWZHT-LULLPPNCSA-N	290.447	4.881	30	40	CJEB	
O=C(/C=C\c1ccccc1Cl)c1ccc(Cl)cc1	17314033	ALLWUEVPWWNNGO-YFHOEESVSA-N	277.150	4.890	30	40	CJEB	
CCCCCC[C@@](C)(O)C#Cc1ccc(F)c(Cl)c1	95632881	RLEKXXDQBZZDDH-MRXNPFEDSA-N	282.786	4.552	30	40	CJEB	
C(=N/c1ccc(Oc2ccccc2)cc1)\c1ccco1	105662387	AKLYOFAOKFVWFP-QGOAFFKASA-N	263.296	4.823	30	40	CJEB	
CCCOc1cccc(/C=N\c2ccccc2C)c1	409213275	TYXMYAHXDVWMAD-AQTBWJFISA-N	253.345	4.534	30	40	CJEB	
Cc1ccsc1-c1nc(-c2ccc(C#N)cc2)cs1	28334371	YJZMPMHXIUAANI-UHFFFAOYSA-N	282.393	4.719	30	40	CJEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(-c2ccccc2)cc1	95632805	ZUNOHSGCYGAHTR-UTKZUKDTSA-N	292.422	4.892	30	40	CJEB	
Cc1ccc(Cl)cc1N/C=C/C(=O)c1cccs1	409355699	DMBXIRZDVZMRQV-VOTSOKGWSA-N	277.776	4.518	30	40	CJEB	
CCCCCCCCCc1cccc(OC)c1C(=O)OC	28540910	NLWFENWHWRRWDS-UHFFFAOYSA-N	292.419	4.775	30	40	CJEB	
C=C(C)Cn1c(=S)n(Cc2ccccc2)c2ccccc21	5260704	HENOWNLXIUHPET-UHFFFAOYSA-N	294.423	4.797	30	40	CJEB	
O=C1/C(=C/c2cccc(Cl)c2)CCc2ccccc21	13301246	BVMZKGRVXZKTJZ-GXDHUFHOSA-N	268.743	4.553	30	40	CJEB	
C[C@@H]1C(=O)/C(=C/c2ccc(Cl)cc2)[C@@H]2C[C@@H]1C2(C)C	100152112	PXJGEAZXDDGPDF-FMNNUGRCSA-N	274.791	4.605	30	40	CJEB	
CCCCCCCCNCc1ccc(Br)cc1	102562126	RGDDZECAOSVUHG-UHFFFAOYSA-N	298.268	4.899	30	40	CJEB	
c1ccc(N/N=C2/CCCC[C@H]2C2CCCCC2)nc1	104097198	QWVIKGOXEJVEFU-ZMEGLIOTSA-N	271.408	4.620	30	40	CJEB	
CCCCCCCCCc1ccc(OC(C)=O)cc1	1693246	MVFMIAHEQSHOCH-UHFFFAOYSA-N	262.393	4.905	30	40	CJEB	
CC[C@@H](C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1	1571554	OOFLEXQCPRWYGG-VPIOIWJLSA-N	257.160	4.622	30	40	CJEB	
Cc1cccc(-c2nc(-c3ccccc3)c(C#N)s2)c1	98072722	DUWIGOHYDXAKEV-UHFFFAOYSA-N	276.364	4.657	30	40	CJEB	
C/C(=N\NCc1ccccc1Cl)c1ccc(Cl)cc1	408710594	OPTYXYCIBBPLGO-YBFXNURJSA-N	293.197	4.507	30	40	CJEB	
Cc1cc(C(=O)/C=C/c2ccccc2)cc(C)c1Cl	575357572	LTTUAQZPHQHPJZ-CMDGGOBGSA-N	270.759	4.853	30	40	CJEB	
N#Cc1cccc(/N=C/c2cccc(Cl)c2Cl)c1	65752	ZKZPOFZYUIDTRP-GIJQJNRQSA-N	275.138	4.616	30	40	CJEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1cc(Cl)cc(Cl)c1	95632904	ORYHCZCJNLHIMP-CZUORRHYSA-N	299.241	4.922	30	40	CJEB	
Cc1ccc(N/C=C/C(=O)c2ccc3c(c2)CCCC3)cc1	100364066	DDHIVZIBMRQCTA-OUKQBFOZSA-N	291.394	4.682	30	40	CJEB	
COc1ccc(C)cc1/N=C/c1ccc2ccccc2c1O	409060905	ACTYPHBOUKVGHC-UDWIEESQSA-N	291.350	4.613	30	40	CJEB	
CCOc1cccc(/C=N\c2cccc(Cl)c2C)c1	409207805	AHSISMPWRPWABR-WQRHYEAKSA-N	273.763	4.798	30	40	CJEB	
C=CCOc1cccc(/C=N\c2cc(Cl)ccc2C)c1	409215805	FMJGXLGOFZWINV-UNOMPAQXSA-N	285.774	4.964	30	40	CJEB	
CCCCCCCCC1OCC(C)(CCC)CO1	1672391	FDZZGTYGUGBNGT-UHFFFAOYSA-N	256.430	4.916	30	40	CJEB	
Cc1cccc(C)c1/N=C/Nc1c(C)cccc1C	17120148	KRVLLLZWGORPLI-UHFFFAOYSA-N	252.361	4.692	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Sc2nc3ccccc3o2)cc1	174399	OTUGXZMXDBRYBG-ZHACJKMWSA-N	295.363	4.625	30	40	CJEB	
C=C(C)COc1cccc(C(=O)Nc2c(C)cccc2C)c1	8570664	ZALRAQMOOVGMOJ-UHFFFAOYSA-N	295.382	4.511	30	40	CJEB	
C=CCN(C(=O)Nc1cccc(Cl)c1)c1ccccc1	16138294	PQAYYEONLZVNNW-UHFFFAOYSA-N	286.762	4.565	30	40	CJEB	
Cc1ccc(/N=C(Cl)/C=C\c2ccccc2)cc1	104251529	WTDMJIQTKGHNNQ-XJDXUBRYSA-N	255.748	4.977	30	40	CJEB	
COc1cc(C)c(/C=N/c2ccc(C(C)C)cc2)cc1OC	408549625	VWNCTNHEZBPMAW-UDWIEESQSA-N	297.398	4.886	30	40	CJEB	
CCCCCCCCNCc1cccc(Br)c1	102562005	IBVVTYSOOYKNCY-UHFFFAOYSA-N	298.268	4.899	30	40	CJEB	
C[C@H](c1cccc2ccccc12)[N+]([O-])=Cc1ccccc1	104294686	XDUGYHKSUWLKMI-OAHLLOKOSA-N	275.351	4.530	30	40	CJEB	
C(#Cc1cccs1)c1ccc(C#Cc2cccs2)cc1	6472987	LFCIJCIXYQDAGW-UHFFFAOYSA-N	290.412	4.609	30	40	CJEB	
N#Cc1ccc2oc(-c3cccc4ccccc34)nc2c1	216792618	DGMJXOIXCRONMG-UHFFFAOYSA-N	270.291	4.520	30	40	CJEB	
CCCCN1c2cc(C)c(C#N)cc2[C@@H](C)CC1(C)C	223775438	AEPPWKIIWOGPOM-AWEZNQCLSA-N	270.420	4.759	30	40	CJEB	
CC[C@@H](C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	409108754	VRTJMJDCCZXOIN-MBNTZHJCSA-N	298.342	4.565	30	40	CJEB	
CCCCCCCCCCCCCCNCCCO	100074726	FDZNQCUTOMWCJE-UHFFFAOYSA-N	271.489	4.660	30	40	CJEB	
O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)cc2)ccc1Cl	100480106	LOXOPJMLMUWEHO-PXNMLYILSA-N	295.125	4.652	30	40	CJEB	
Fc1cccc(/C=N/Nc2ccc(Cl)c(Cl)c2)c1	4922807	GPAHTUDVCYTYMC-CAOOACKPSA-N	283.133	4.579	30	40	CJEB	
CCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1O	6958862	AXGHXYCVKAGHSD-VCHYOVAHSA-N	289.762	4.503	30	40	CJEB	
COc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl	8106450	MUQCUEVTODNZRS-RQZCQDPDSA-N	280.154	4.753	30	40	CJEB	
CC[C@H](C)C[C@](C)(O)C#Cc1ccc(-c2ccccc2)cc1	95632804	ZUNOHSGCYGAHTR-LAUBAEHRSA-N	292.422	4.892	30	40	CJEB	
CC(C)(CCCOc1ccccc1)/C(=N/O)c1ccccc1	104074416	QFZRIGNPMQBSAU-CZIZESTLSA-N	297.398	4.750	30	40	CJEB	
COc1ccc(Sc2ccc(Cl)cc2CC#N)cc1	346352	YCIDEDXAPLOKHD-UHFFFAOYSA-N	289.787	4.566	30	40	CJEB	
C#CCOc1ccc(/C=N/c2cc(C)ccc2C)cc1Cl	8368017	OMPRIGWROWLHBH-UDWIEESQSA-N	297.785	4.719	30	40	CJEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1cccc(Cl)c1C	95631571	CMKIKKPOXIPMAE-RHSMWYFYSA-N	278.823	4.577	30	40	CJEB	
Cc1cc(C)c(/C=N/c2cccc([N+](=O)[O-])c2C)c(C)c1	65937	FAXPWCPIHBTIAY-VCHYOVAHSA-N	282.343	4.579	30	40	CJEB	
CCCCCCCCCOc1ccc(C(=O)OC)cc1	2390971	OYWJJVYVAIBTQS-UHFFFAOYSA-N	278.392	4.603	30	40	CJEB	
Cc1ccccc1/C=N/Nc1ccnc2cc(Cl)ccc12	5694450	NQAPTYPJVMULPE-RGVLZGJSSA-N	295.773	4.643	30	40	CJEB	
C/C(=N/N=C(\C)c1ccc(C)cc1)c1ccc(C)cc1	16923775	JVDVHQDNGONESM-VBGLAJCLSA-N	264.372	4.537	30	40	CJEB	in-vitro
CC(C)[C@@H]1CC[C@H](C)/C(=C/c2ccc(Cl)cc2)C1=O	34105430	IHYARCZAYSTOJD-KPMDBQQJSA-N	276.807	4.995	30	40	CJEB	
Cc1cccc(/N=C/c2c(O)ccc3ccccc23)c1	100248177	KPOSMMCBBUZMRX-XDHOZWIPSA-N	261.324	4.604	30	40	CJEB	
CCCCCCCCC[C@@H](C[C@@H](OC)OCC)OC	100300663	JWANSQVVYWAKTI-HOTGVXAUSA-N	274.445	4.541	30	40	CJEB	
[N-]=[N+]=Nc1ccc(C(=O)c2ccc(N=[N+]=[N-])cc2)cc1	16102153	CHFBCXOSLARLKB-UHFFFAOYSA-N	264.248	4.801	30	40	CJEB	
CCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl	102993675	TYIKVBPCVDYTFJ-UHFFFAOYSA-N	298.770	4.547	30	40	CJEB	
Cc1cc(C)c(/C=N/Nc2nc3ccccc3s2)c(C)c1	5538350	NBKVKYUTYMTDKE-VCHYOVAHSA-N	295.411	4.668	30	40	CJEB	
CCCCCCCCCCC(=O)Nc1nnc(CC)s1	8452196	FTRMYWRRSNMARV-UHFFFAOYSA-N	297.468	4.570	30	40	CJEB	
Cc1ccc(C)c([C@H](C)/N=C(/S)NC2CCCCC2)c1	13931255	DONIJJVVJKXUIR-AWEZNQCLSA-N	290.476	4.573	30	40	CJEB	
N#Cc1c(-c2ccc(-c3ccccc3)cc2)csc1N	34153	PHJJRYQRHWIEFV-UHFFFAOYSA-N	276.364	4.536	30	40	CJEB	
CCCCCCCCCC(=O)NC1CCCCC1	2181333	FKZLHPMRHOFFHF-UHFFFAOYSA-N	253.430	4.576	30	40	CJEB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/Nc1nc2ccccc2s1	102447725	TXRLOBBXDLQVQI-FQMMZHFNSA-N	297.427	4.686	30	40	CJEB	
CCCC[C@H](CC)[C@H](O)C#Cc1ccc(Cl)c(Cl)c1	95633466	GQVGEVOHTRSBEX-XJKSGUPXSA-N	299.241	4.922	30	40	CJEB	
Cc1ccc(S[C@@H]2CCCCCC/C2=N/O)cc1	100965052	VUKJJKWKXOXRDX-VZHUHSAUSA-N	263.406	4.640	30	40	CJEB	
C/C(=N\Nc1nc(-c2ccccc2)cs1)C(C)(C)C	4616447	GMHFXFYKFCIZTK-GZTJUZNOSA-N	273.405	4.644	30	40	CJEB	
C/C(=N\NCc1c(Cl)cccc1Cl)c1cccs1	9195943	KUCWGLRMJGOBIT-RQZCQDPDSA-N	299.226	4.569	30	40	CJEB	
COc1ccccc1N/C=C/C(=O)c1ccc(C(C)C)cc1	51318630	VKRYTDPVVLBGDU-OUKQBFOZSA-N	295.382	4.627	30	40	CJEB	
Clc1ccc(-n2cccc2/C=N/c2ccccc2)cc1	59247974	DXQNLZMZRMEFDM-CPNJWEJPSA-N	280.758	4.881	30	40	CJEB	
Cc1cc(C)c(C#N)c(Nc2cc(Cl)ccc2Cl)n1	198406	VFBKFIATEMZMTG-UHFFFAOYSA-N	292.169	4.621	30	40	CJEB	
C=CCCCCCCCCC(=O)Nc1ccc(OC)cc1	2057767	HBBKITXQQTYAAN-UHFFFAOYSA-N	289.419	4.941	30	40	CJEB	
CCCC#C[C@H]1CON(c2ccccc2)[C@@H]1c1ccccc1	5296999	ABRRZHZZKZJCQP-AZUAARDMSA-N	291.394	4.599	30	40	CJEB	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(O)cc1	5944613	SQTHPNPUVZHDRR-XBXARRHUSA-N	293.149	4.595	30	40	CJEB	
Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccsc1)CC2	13141327	IBBYTGUEYCYBIH-ZROIWOOFSA-N	268.381	4.577	30	40	CJEB	
CCCCCCCNc1ncnc2c1[nH]c1ccc(C)cc12	2418232	OLPDMHXTGOPLOI-UHFFFAOYSA-N	296.418	4.802	30	40	CJEB	
C/C(=N\C[C@H](C)/N=C(\C)c1cccs1)c1cccs1	18192832	PQWMSOFECDVPSP-SIEYNGQKSA-N	290.457	4.516	30	40	CJEB	
C(#C[C@H](Nc1ccccc1)c1ccccc1)c1ccccc1	38352442	YOPGOHAFTCICOM-NRFANRHFSA-N	283.374	4.892	30	40	CJEB	
CC(C)=CC(=O)c1ccc(Cl)cc1C(F)(F)F	575360940	MJCNLPPOQIYKDZ-UHFFFAOYSA-N	262.658	4.508	30	40	CJEB	
C=C(C)C[C@@H](N[C@@H](C)c1ccco1)c1ccccc1	355895	OLLUPEAIUMBQDV-GOEBONIOSA-N	255.361	4.638	30	40	CJEB	
CSc1ccc(C#CC#Cc2ccc(SC)cc2)cc1	220647034	NCFVBTNHTIBGLD-UHFFFAOYSA-N	294.444	4.534	30	40	CJEB	
CC(C)Oc1ccccc1/C=C1/Sc2ccccc2C1=O	409348421	SNWGRFXQUHLURQ-GZTJUZNOSA-N	296.391	4.803	30	40	CJEB	
C=C(c1ccc(OC)cc1)[C@@H](CC)c1ccc(OC)cc1	1591086	FSOCMCMBWWBSSE-LJQANCHMSA-N	282.383	4.911	30	40	CJEB	
CCCCCCCCOc1ccc(C=O)cc1OCC	1792798	VJQSNOXSPCCCQV-UHFFFAOYSA-N	278.392	4.637	30	40	CJEB	
CCN(CC)c1ccc(O)c(/C=N/c2ccc(C)c(C)c2)c1	13126517	SAAHIVCJCKTMJS-DEDYPNTBSA-N	296.414	4.606	30	40	CJEB	
c1ccc(/N=C(/c2ccccc2)c2cccs2)cc1	384047	QRUPTPOZRURCHI-ZCXUNETKSA-N	263.365	4.917	30	40	CJEB	
Cc1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)cc1	3203734	ANGSKDFFJBIPJD-QHKWOANTSA-N	282.770	4.944	30	40	CJEB	
Cc1nc(C(C)(C)C)sc1C(=O)/C=C/c1cccs1	32915308	JCWBMESJONZNKQ-BQYQJAHWSA-N	291.441	4.707	30	40	CJEB	
CCc1ccc(C(=O)/C=C/c2sccc2C)cc1	71976890	DQBOTAYMSSHIEM-CMDGGOBGSA-N	256.370	4.515	30	40	CJEB	
Fc1ccc(/C=N\c2cc(Cl)ccc2Cl)cc1	104226178	NTKANSFUOMFQCG-IUXPMGMMSA-N	268.118	4.883	30	40	CJEB	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1Cl	160794	KLRQTZHBYODVTH-UHFFFAOYSA-N	290.753	4.941	30	40	CJEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(F)cc2C)c1	44844583	CXRSUBVECGMBKC-CMDGGOBGSA-N	283.346	4.559	30	40	CJEB	
CSC1=C(c2ccc(C)s2)/C(=N\C(C)(C)C)C1	103990864	DLVGNEMHAOKTFI-GDNBJRDFSA-N	265.447	4.774	30	40	CJEB	
Cc1cc(/C=N/c2ccccc2Cl)ccc1N1CCCC1	408845904	NLSGLSIANUIWIJ-DEDYPNTBSA-N	298.817	4.999	30	40	CJEB	
C=CCN(CC=C)[C@H](Cc1ccccc1)c1ccccc1	5852305	QCLZULJBDHWABQ-HXUWFJFHSA-N	277.411	4.644	30	40	CJEB	
Cc1ccc(C(=O)/C=C/C(Cl)=C/c2ccccc2)o1	48311318	ZPNUKXRNQXMBBP-LSHJULRISA-N	272.731	4.607	30	40	CJEB	
CCOc1ccc(Cl)cc1/C=N/c1ccc(C)cc1	409108352	WIQLPTGTUNFJOD-WOJGMQOQSA-N	273.763	4.798	30	40	CJEB	
C=C[C@@H](c1ccccc1)c1nc2ccccc2s1	1665333	CCMCYELELNBQFV-ZDUSSCGKSA-N	251.354	4.614	30	40	CJEB	
CCCCCCCCCOc1ccccc1CNCC	2030583	FVQIOHBAVMTNEV-UHFFFAOYSA-N	277.452	4.926	30	40	CJEB	
CCCS/C(S)=N/c1nc2ccc(C)cc2s1	5785331	BCHHDFFVADVRML-UHFFFAOYSA-N	282.459	4.665	30	40	CJEB	
CC1=C/C(=N\Nc2ncc(Cl)cc2Cl)CC(C)(C)C1	14358869	BYXSZGGAYQEVQH-WOJGMQOQSA-N	298.217	4.923	30	40	CJEB	
CCCn1c(/N=C/c2ccccc2Cl)nc2ccccc21	3173925	YUDNNKPBFJEVLM-XDHOZWIPSA-N	297.789	4.850	30	40	CJEB	
CSc1cccc(/N=C/c2cc(Cl)ccc2O)c1	5286776	IOZPPZDUQPTSQJ-CXUHLZMHSA-N	277.776	4.518	30	40	CJEB	
Cc1ccc(C=C2C(=O)c3ccccc3C2=O)c2ccccc12	3184291	AXCJGXFXFLNHII-UHFFFAOYSA-N	298.341	4.611	30	40	CJEB	
Cc1ccc(N/C=C/C(=O)c2cc(C)ccc2C)c(F)c1	44844573	FTLFDAGJCOMCJD-CMDGGOBGSA-N	283.346	4.559	30	40	CJEB	
CCOc1ccc(C(=O)/C=C/Nc2cc(C)ccc2C)cc1	51318778	SFYRUPCCVWNALB-VAWYXSNFSA-N	295.382	4.511	30	40	CJEB	
CCCCCCCCC[C@H](C[C@H](OC)OCC)OC	100300669	JWANSQVVYWAKTI-HZPDHXFCSA-N	274.445	4.541	30	40	CJEB	
CC[C@@H](C)O/C(=N/c1ccccc1)c1ccccc1	104187081	AWQRJGRZZDMXDL-IAFNSTAXSA-N	253.345	4.580	30	40	CJEB	
CCCCCCCc1c(Cl)nc(Cl)nc1Cl	1598236	NIOGDGYWVRUKRP-UHFFFAOYSA-N	281.614	4.950	30	40	CJEB	
O=C1/C(=C\C=C\c2ccco2)CC/C1=C/C=C/c1ccco1	12436805	MIOHHBGSJIIFNZ-GLQGNIGQSA-N	292.334	4.815	30	40	CJEB	
CC1=C(/C=C/C(C)=C/C#C/C(C)=C/CO)C(C)(C)CCC1	65740189	GCOWPJRSSDVABG-YSVSHSNWSA-N	284.443	4.958	30	40	CJEB	in-vitro
Oc1ccc(-n2cccc2/C=N\c2ccc(Cl)cc2)cc1	409016015	ALDMLERIBZBBKK-UNOMPAQXSA-N	296.757	4.587	30	40	CJEB	
O=[N+]([O-])c1ccccc1/C=N/c1cc(Cl)cc(Cl)c1	566868	KAIYRIKMFWFIJW-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
C#Cc1cccc(OCc2c(Cl)cccc2Cl)c1	228977327	SSACZTISYMFGEN-UHFFFAOYSA-N	277.150	4.554	30	40	CJEB	
Cc1cc(N2CCCC2)ccc1/C=N\c1ccccc1C	408961073	QTTHFUNHKCCHRJ-ZHZULCJRSA-N	278.399	4.654	30	40	CJEB	
N#Cc1c(/C=C/c2ccccc2)c2c([nH]c1=S)CCCC2	496292	DLKVWMVMDHDJAG-ZHACJKMWSA-N	292.407	4.665	30	40	CJEB	
Cc1ccc(C)c(/C=C2\CCc3ccccc3C2=O)c1	6203439	URUFLSJAACIIIO-FOWTUZBSSA-N	262.352	4.516	30	40	CJEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\N(Cl)c1ccccc1	13403927	HLSVJSAWRBGFQT-FQOIDOLOSA-N	289.806	4.556	30	40	CJEB	
O=C(/C=C\c1ccsc1)c1ccc2ccccc2c1	33378889	SKAPYXOAIMWASI-YVMONPNESA-N	264.349	4.797	30	40	CJEB	
CN(C)CC[C@](C#N)(CCC1CCCCC1)c1ccccc1	1593251	BIDPGGQVPUKLMB-FQEVSTJZSA-N	298.474	4.760	30	40	CJEB	
O=C1/C(=C\c2ccc(Cl)cc2)Sc2ccccc21	13465684	SMLJRVPSANIUBT-NTEUORMPSA-N	272.756	4.670	30	40	CJEB	
CCCCCCCCC(=O)c1cc(F)ccc1OC	101473571	YVKHOSXDNZTVNJ-UHFFFAOYSA-N	266.356	4.768	30	40	CJEB	
CSc1ccc(/C=C2\Sc3ccccc3C2=O)cc1	223434230	DUBNLBKRVJUZQM-GDNBJRDFSA-N	284.405	4.738	30	40	CJEB	
C=CCOc1cccc(CNc2cc(Cl)ccc2C)c1	409115001	GIAOSEORKATTDI-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccccc1	6338062	KAJZFXZLJBACNX-VQHVLOKHSA-N	277.150	4.890	30	40	CJEB	
CCCCCNc1nc(C(C)C)c2c(c1C#N)CCCC2	20827416	FOQFHAYEIIDGST-UHFFFAOYSA-N	285.435	4.558	30	40	CJEB	
CCCCCCCC[C@@]1(C)N=C(c2ccccc2)C=[N+]1[O-]	102997163	TVKHETJQAABPLE-SFHVURJKSA-N	286.419	4.537	30	40	CJEB	
CSC(SC)=C1CCC/C(=C/c2ccccc2)C1=O	3353338	PHSHYIBGAIKRTH-QBFSEMIESA-N	290.453	4.761	30	40	CJEB	
CC(C)(C)C1=CC(=Cc2ccncc2)C=C(C(C)(C)C)C1=O	6313372	QPRKHJNLFSPQKD-UHFFFAOYSA-N	295.426	4.993	30	40	CJEB	
Cc1ccc([C@H](C)CC(=O)/C=C\c2ccccc2)cc1	13405804	KFISWBJQHQEPIA-IVOILVROSA-N	264.368	4.771	30	40	CJEB	
O=C(/C(=N/c1ccccc1)c1ccccc1)c1ccccc1	17004177	WTZNNBFUSZQZEX-XUTLUUPISA-N	285.346	4.690	30	40	CJEB	
Cc1cccc(C)c1/N=C\c1c(O)ccc2ccccc12	100248288	BWGYZHZVVSLTAB-NDENLUEZSA-N	275.351	4.913	30	40	CJEB	
Cc1ccc(Cl)cc1N=Cc1cc(Cl)ccc1O	254595197	IJOAWNJWIIGKAO-UHFFFAOYSA-N	280.154	4.758	30	40	CJEB	
C[C@@]12C=CC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2	6067825	HNDHDMOSWUAEAW-VMXHOPILSA-N	270.416	4.684	30	40	CJEB	biogenic,in-vitro
N#Cc1ccc(CN(Nc2ccccc2)c2ccccc2)cc1	1723178	ZTYYHJACKMBDSJ-UHFFFAOYSA-N	299.377	4.592	30	40	CJEB	
C=C(Br)Cc1ccc(-c2ccccc2)cc1	71795153	VRVKWVIFXGPTPE-UHFFFAOYSA-N	273.173	4.805	30	40	CJEB	
Oc1ccc(-n2cccc2/C=N\c2ccccc2Cl)cc1	409016431	IQHNLLFUZIBRTP-UNOMPAQXSA-N	296.757	4.587	30	40	CJEB	
Cc1cc(N/N=C2/C[C@@H]3C=CC[C@@H]23)nc2ccc(Cl)cc12	23224111	ZBUGXFWWIROVGX-QJNRRLCJSA-N	297.789	4.561	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)c(C)c1	71977117	AGHRPJXIIKCIAI-CMDGGOBGSA-N	288.749	4.992	30	40	CJEB	
CCCC[C@H](CC)C(=NO)[C@H](O)[C@H](CC)CCCC	256162698	SLCANKHLTWZHRV-SQWLQELKSA-N	271.445	4.610	30	40	CJEB	
Cc1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)o1	408721932	BLIGOAHUPYZUQT-VCHYOVAHSA-N	294.379	4.561	30	40	CJEB	
Fc1ccc(/N=C(\S)SCc2ccccc2)cc1F	6575156	DOPIVRQOWCNLSJ-UHFFFAOYSA-N	295.379	4.816	30	40	CJEB	
Cc1cc(/N=C\c2cccs2)ccc1Br	100101045	NVZSWVAUTFMQOV-ZSOIEALJSA-N	280.190	4.570	30	40	CJEB	
N#Cc1ccc(-c2ccc(/C=N/c3ccc(F)cc3)o2)cc1	409021291	AAZBPHSFZORMFA-CIAFOILYSA-N	290.297	4.708	30	40	CJEB	
CCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	575330217	OKKAJFUUEAHGLS-PLNGDYQASA-N	288.153	4.811	30	40	CJEB	
CCCCCCCCOc1ccc2ccc(=O)oc2c1	2180701	VIEXWWDWANUXAB-UHFFFAOYSA-N	274.360	4.532	30	40	CJEB	
Cc1ccc(NN=C2c3ccccc3-c3ccccc32)cc1	4923263	PNQGCUBIIRWOLO-UHFFFAOYSA-N	284.362	4.840	30	40	CJEB	
Cc1cccc(C)c1/N=C/c1ccc2ccccc2c1O	32101652	VOJFAZWCVDHHOS-UDWIEESQSA-N	275.351	4.913	30	40	CJEB	
O=C1CCC/C1=C/Nc1ccccc1Oc1ccccc1	409180510	YUTUKICTKHHDKF-YPKPFQOOSA-N	279.339	4.528	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(F)cc2C)cc1C	44844180	BECJMWNJTXDRJX-CMDGGOBGSA-N	283.346	4.559	30	40	CJEB	
C#CCOc1ccc(Cl)cc1CNc1ccc(C)cc1C	409121726	VWLYAGLBFSSJCY-UHFFFAOYSA-N	299.801	4.581	30	40	CJEB	
Cc1ccc(/N=C/c2ccc3ccccc3c2O)cc1C	447785	DBXIOKDGOLQDAC-UDWIEESQSA-N	275.351	4.913	30	40	CJEB	
Cc1cc(C)c2c(c1)C(=O)/C(=C/c1ccccc1C)CC2	3582410	PQLKBEMTPCYZQZ-SFQUDFHCSA-N	276.379	4.824	30	40	CJEB	
Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccco3)cc2c1	4995063	NLZAXTYIQKEHKH-FNORWQNLSA-N	297.741	4.686	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1cccc2ccccc12	17300727	RSYVUCWGXLBPOV-BUHFOSPRSA-N	258.320	4.736	30	40	CJEB	
Clc1ccc(N/N=C2/CCc3ccccc32)cc1Cl	33872442	KKNRZORNBYZKBS-CYVLTUHYSA-N	291.181	4.756	30	40	CJEB	
CCCN1c2cc(Cl)c(C#N)cc2C(C)=CC1(C)C	223792243	BJVJGUJRNDCXMH-UHFFFAOYSA-N	274.795	4.624	30	40	CJEB	
Cc1ccc(/C=N/c2cccc(C(F)(F)F)c2)cc1	2147390	WHWYHNGBWSRPOH-VXLYETTFSA-N	263.262	4.764	30	40	CJEB	
CC(C)(C)C1CCC(=NNc2ccc([N+](=O)[O-])cc2)CC1	4964363	FZVQNGRQGOMLLP-UHFFFAOYSA-N	289.379	4.599	30	40	CJEB	
C/C(=C\C(=O)c1ccc(C)cc1)c1ccc(C)cc1	8652280	PTZQHCRVBJAXLE-NTCAYCPXSA-N	250.341	4.590	30	40	CJEB	
CCCCCCCCCCCCCCN1CCNCC1	100413138	JSLGTGABAFGQEF-UHFFFAOYSA-N	282.516	4.593	30	40	CJEB	
CC(C)=CCCc1c(C)ccc2c1C(=O)C(=O)C(C(C)C)=C2	1630835	FWJDKZSXXFWHPR-UHFFFAOYSA-N	296.410	4.699	30	40	CJEB	biogenic,in-vitro
Oc1ccc2oc3c(c2c1/C=N\c1ccccc1)CCCC3	100463325	WJNAZIZJBFBBDD-NDENLUEZSA-N	291.350	4.768	30	40	CJEB	
Cc1ccc([C@H](C)/N=C(/S)NC2CCCCC2)c(C)c1	13931423	UHXYJVWYBBHGJW-AWEZNQCLSA-N	290.476	4.573	30	40	CJEB	
Cc1cc(C)c(C#N)c(Nc2ccc(-c3ccccc3)cc2)n1	182782	XHNLRESNCJDKEL-UHFFFAOYSA-N	299.377	4.981	30	40	CJEB	
COc1cc2ccccc2cc1C(=O)/C=C/c1ccccc1	4459687	BIHPQRVQTPXDRA-VAWYXSNFSA-N	288.346	4.745	30	40	CJEB	
O=C(/C=C/c1ccc2ccccc2c1)c1ccccc1F	7007451	HURFXPAVEONVQO-ZRDIBKRKSA-N	276.310	4.875	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1cc(Cl)cc(Cl)c1	40448132	FCWYDPFFVNMCIH-VOTSOKGWSA-N	277.150	4.890	30	40	CJEB	
CCN(CC)CC#CCC1c2ccccc2-c2ccccc21	96194477	VEFCZMOXVOUCCG-UHFFFAOYSA-N	289.422	4.534	30	40	CJEB	
CCN(CC)c1ccc(/N=C/c2cc(C)c(O)c(C)c2)cc1	107970243	YKBRJBCORRVRBY-DEDYPNTBSA-N	296.414	4.606	30	40	CJEB	
C=CCN(CC=C)[C@@H](Cc1ccccc1)c1ccccc1	1668857	QCLZULJBDHWABQ-FQEVSTJZSA-N	277.411	4.644	30	40	CJEB	
Cc1ccccc1COc1c(Cl)cc(C#N)cc1Cl	216849124	ZVLGODGRGZLPEA-UHFFFAOYSA-N	292.165	4.753	30	40	CJEB	
Cc1ccc(N=Cc2ccc3ccccc3c2O)cc1	260840664	WJFRPEBTHLDPNY-UHFFFAOYSA-N	261.324	4.604	30	40	CJEB	
Cc1cc(/N=C/c2cccn2-c2ccccc2)ccc1F	408855576	OGGMWZIOIOBWQG-DEDYPNTBSA-N	278.330	4.675	30	40	CJEB	
CCN(CC)c1ccc(/C=N/c2ccc(C)c(C)c2)c(O)c1	4513728	BJXPHMSHHRTJCS-DEDYPNTBSA-N	296.414	4.606	30	40	CJEB	
C=CCOc1ccc(-c2nc3ccccc3s2)cc1	6295851	VLZDRXBSRSNOJF-UHFFFAOYSA-N	267.353	4.528	30	40	CJEB	
Clc1ccccc1/N=C/c1ccc(N2CCCC2)cc1	408846957	LSZLGWKZLAUHPE-CPNJWEJPSA-N	284.790	4.691	30	40	CJEB	
CCCCCCCCS[C@H](O)C(Cl)(Cl)Cl	2044091	UZLDVMQATAQSJN-VIFPVBQESA-N	293.687	4.769	30	40	CJEB	
Clc1cccc(/N=C2\CCCc3ccccc32)c1	5446687	XLCOWUFEXXHOBS-FBMGVBCBSA-N	255.748	4.797	30	40	CJEB	
C#CCOc1ccc(/C=N/c2ccc(C)cc2C)cc1Cl	8368641	JPALMOULXKALSM-UDWIEESQSA-N	297.785	4.719	30	40	CJEB	
CCOc1ccc(/N=C/c2cccc3ccccc23)cc1	497899	GGZUYTAUDWPRQX-XSFVSMFZSA-N	275.351	4.989	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccc(OCC)cc2)cc1	6880851	TUNHSOHEISPNGV-XMHGGMMESA-N	283.371	4.625	30	40	CJEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C\Nc1ccc(Cl)cc1	100098110	VGJDFOYMUHZDDA-BZRLWNNQSA-N	289.806	4.661	30	40	CJEB	
C(=N\c1cnc2ccccc2c1)\c1ccc2ccccc2n1	100137100	FOOVLXYORBIGKA-NDENLUEZSA-N	283.334	4.534	30	40	CJEB	in-vitro
Cc1ccc(/N=C/c2ccccc2)cc1Br	342681	MENJQFOIOWWSLT-MHWRWJLKSA-N	274.161	4.508	30	40	CJEB	
O=C(/C=N/c1ccc(Cl)c(Cl)c1)c1ccccc1	17109542	KNEQGIKSBWSOFR-RQZCQDPDSA-N	278.138	4.579	30	40	CJEB	
O=C(/C=C/c1ccccc1)CSc1ccc(Cl)cc1	96191690	HBMRFIXPSQKVAW-RMKNXTFCSA-N	288.799	4.715	30	40	CJEB	
CCCCCC/C=C\C=C\[C@H](O)CCCCCCC(=O)O	102987523	NTYHQKJCCYNCMG-XTWSQWSMSA-N	296.451	4.855	30	40	CJEB	biogenic,in-vitro
COc1ccc2cc(C(=O)/C=C\c3ccc(C)o3)ccc2c1	33380905	GQCKAJCHFXQXBQ-KTKRTIGZSA-N	292.334	4.646	30	40	CJEB	
CCCCCC[C@](C)(O)C#Cc1ccc(Cl)cc1C	95633439	LUQDRZSJJUFGEH-KRWDZBQOSA-N	278.823	4.721	30	40	CJEB	
O/C(=C\C=N\c1ccc(Cl)cc1)c1ccccc1	100045559	CTOPPWLUXYQXMK-JBOZTJCHSA-N	257.720	4.641	30	40	CJEB	
Cc1cccc(C)c1N=Cc1c(O)ccc2ccccc12	254893678	BWGYZHZVVSLTAB-UHFFFAOYSA-N	275.351	4.913	30	40	CJEB	
Cc1cc(/C=N/c2ccc(Cl)cc2)ccc1N1CCCC1	408854362	DFHMUIHFCXRXMR-DEDYPNTBSA-N	298.817	4.999	30	40	CJEB	
CCCN(CC#Cc1ccc(-c2ccccc2)cc1)CCC	95632835	LUUWTQAJQPSNLR-UHFFFAOYSA-N	291.438	4.827	30	40	CJEB	
Cc1ccccc1/N=C\c1c(O)ccc2ccccc12	61301	DHMQBAZAQAXKEX-UNOMPAQXSA-N	261.324	4.604	30	40	CJEB	
N#CC1(Cc2ccccc2)c2ccccc2-c2ccccc21	1601598	QCGWTDURFQPJBL-UHFFFAOYSA-N	281.358	4.719	30	40	CJEB	
C=CCn1c(C)c([C@H]2[C@@H](CC#N)C2(C)C)c2ccccc21	4820242	TWPFDHDXQWCSLU-CRAIPNDOSA-N	278.399	4.789	30	40	CJEB	
Cc1ccc(-c2csc(N/N=C/[C@H]3CC=CCC3)n2)cc1	5610749	SCAVDAOOWROIRD-BGARDKSCSA-N	297.427	4.873	30	40	CJEB	
Cc1ccc(C)c(/N=C\c2ccc3ccccc3c2O)c1	100248516	IKHWSWIKKUXCQN-NDENLUEZSA-N	275.351	4.913	30	40	CJEB	
CCc1cccc(N/C=C/C(=O)c2ccc(C)c(C)c2)c1	44843848	UUBXYVVZUPYNJA-ZHACJKMWSA-N	279.383	4.674	30	40	CJEB	
O/C(CCCc1ccccc1)=N/C1CCC(F)(F)CC1	330031517	ABJJKDADAMOBQM-UHFFFAOYSA-N	281.346	4.544	30	40	CJEB	
Cc1cc(/C=N\c2ccc(C(C)(C)C)cc2)c(C)n1C	408772087	KYUBBCAUAYDWCL-UNOMPAQXSA-N	268.404	4.690	30	40	CJEB	
O=C(ON=C1CCCCCCCCCCC1)C1CCC1	157974	RJQRWFPKJVEWDQ-UHFFFAOYSA-N	279.424	4.990	30	40	CJEB	
Cc1cc(/C=N/Nc2ccccc2)c(C)n1-c1ccccc1	5336806	PYSFZLURVJSYAI-XSFVSMFZSA-N	289.382	4.540	30	40	CJEB	
CCC[N+](/C=C\C(=O)c1ccc(F)cc1)(CCC)CCC	33376551	VKSIWTBMIIQJJT-PTNGSMBKSA-N	292.418	4.569	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1	45286007	KXJRYNOBBVODML-IZZDOVSWSA-N	276.257	4.602	30	40	CJEB	
Cc1ccc(/N=C\c2ccc(N3CCCC3)c(F)c2)c(C)c1	409068963	UYZFFLCZHZKDKN-BKUYFWCQSA-N	296.389	4.793	30	40	CJEB	
C=CCNCc1ccc(-c2ccc(Cl)c(Cl)c2)o1	20158544	XANBVRQKKSFZJC-UHFFFAOYSA-N	282.170	4.529	30	40	CJEB	
Cc1ccc(N/C=C2\C(=O)[C@]3(C)CC[C@H]2C3(C)C)cc1C	100508552	BCFQNBKACBVJKN-WRHXIEKYSA-N	283.415	4.624	30	40	CJEB	
CCCCCCCC[C@H]1C[C@@H]1C(=O)NCc1ccccc1	101534669	IACGVITVTNVFPO-ROUUACIJSA-N	287.447	4.690	30	40	CJEB	
Clc1ccc2c(NN=C3CCCCC3)ccnc2c1	7949621	FXJBUQBOECCGHW-UHFFFAOYSA-N	273.767	4.620	30	40	CJEB	
Cc1ccc(/N=C\c2ccc(N3CCCC3)cc2)cc1C	408854051	WLGNYPURENGGTO-ZHZULCJRSA-N	278.399	4.654	30	40	CJEB	
CCc1ccc(OC/C=C(/C)CC[C@H]2O[C@]2(C)CC)cc1	6371696	VAYPLBGNZPCLCF-RKZSFUEOSA-N	288.431	4.922	30	40	CJEB	
C=C(C)Cc1cccc(OCc2ccc(C)cc2)c1	43502506	NDMMAPMSFKMEPK-UHFFFAOYSA-N	252.357	4.693	30	40	CJEB	
COc1cc(C)c(CC/C(C)=C/C=C/C(C)=O)c(C)c1C	3171484	ADLAXAQVHBFING-AVPQAVFTSA-N	286.415	4.645	30	40	CJEB	biogenic
O=C(/C=C\c1cccc2ccccc12)c1ccc(F)cc1	5722627	VSYDYSJJUIIIPF-RAXLEYEMSA-N	276.310	4.875	30	40	CJEB	
O=C(/C=C/c1cccs1)c1ccc(Cl)cc1Cl	7743518	VTGXROIWNWMNKF-GQCTYLIASA-N	283.179	4.951	30	40	CJEB	
O=C1/C(=C/c2cccc(C(F)(F)F)c2)Cc2ccccc21	12792068	GMAFYZUBLNWICY-MDWZMJQESA-N	288.268	4.528	30	40	CJEB	
CCCCCCCCOc1ccc(OCCCCO)cc1	59608569	KCODYHGGQHPQOG-UHFFFAOYSA-N	294.435	4.577	30	40	CJEB	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Cl)s1	4280768	NIHJQGCDODCOQA-ZZXKWVIFSA-N	283.179	4.951	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccc(C)cc2C)cc1	6880855	IJHDFFDDXGDGQO-CPNJWEJPSA-N	267.372	4.843	30	40	CJEB	
Cc1ccc([C@@H](C)/N=C(/S)NC2CCCCC2)c(C)c1	13931422	UHXYJVWYBBHGJW-CQSZACIVSA-N	290.476	4.573	30	40	CJEB	
CCCCCCCCCCCC(=O)N(CC)CC	85659463	CWNSVVHTTQBGQB-UHFFFAOYSA-N	255.446	4.776	30	40	CJEB	
Cc1sc(/N=C\c2ccccc2Cl)c(C#N)c1C	100864392	ROIQGUXUGWPCPL-IUXPMGMMSA-N	274.776	4.641	30	40	CJEB	
Cc1ccccc1/C(=N/C(=O)c1ccccc1)c1ccccc1	101469664	BXMVTQVPYORJHG-LSDHQDQOSA-N	299.373	4.673	30	40	CJEB	
c1ccc(NN=C2c3ccccc3-c3ccccc32)cc1	4416202	XKMBOCLGZHRHRD-UHFFFAOYSA-N	270.335	4.532	30	40	CJEB	
COc1ccc2ccccc2c1/C=C\C(=O)c1ccccc1	4691815	IUVAYOLBKVEQQG-SEYXRHQNSA-N	288.346	4.745	30	40	CJEB	in-vitro
O=C1/C(=C\c2c(F)cccc2Cl)Sc2ccccc21	33292750	SOCNZAXBCNGFAV-RIYZIHGNSA-N	290.746	4.809	30	40	CJEB	
CCCC[C@H](CC)[C@H](O)C#Cc1ccc(C(C)C)cc1	95633086	YQURETIMEIHMQW-PKOBYXMFSA-N	272.432	4.739	30	40	CJEB	
O/C(=C\C=N\c1ccccc1)c1ccc(Cl)cc1	100033138	XIAXMCPPSRICKW-JBOZTJCHSA-N	257.720	4.641	30	40	CJEB	
Cc1ccsc1C=Nc1sc2c(c1C#N)CCCC2	245229087	MWMOPMXVZIDAKF-UHFFFAOYSA-N	286.425	4.619	30	40	CJEB	
CCOc1cc(/C=N/c2cccc(Cl)c2C)ccc1O	100223525	NCLQQVPWHPLNJE-VCHYOVAHSA-N	289.762	4.503	30	40	CJEB	
CN1/C(=C/C=C\C(=O)c2ccccc2)Sc2ccccc21	101399523	XYCAKVQNHCQGSC-IYQZDSFBSA-N	293.391	4.509	30	40	CJEB	
CC(C)n1cc(/C=N\Nc2ccccc2)c2ccccc21	4678008	CWEMUEWTWHZTML-UNOMPAQXSA-N	277.371	4.668	30	40	CJEB	
Cc1ccccc1/N=C/c1cc(Cl)c(O)c(Cl)c1	8570813	DGELRYSYJYBWSF-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
Cc1ccc(O)c(/N=C/c2ccc(C(C)C)cc2)c1	46346	RIDPRIBTVPYBSC-WOJGMQOQSA-N	253.345	4.575	30	40	CJEB	
O=C1CCCCC/C1=C\Nc1ccccc1C(F)(F)F	6548342	OZQZXOHWNZASFE-ZHACJKMWSA-N	283.293	4.534	30	40	CJEB	
Cc1cc(C(C)(C)C)cc(/C=N\c2ccccc2)c1O	17311270	JAYODFFYEKOCED-UNOMPAQXSA-N	267.372	4.749	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2cccc(Cl)c2)c(C)c1	71977104	LBTSOYYRBPZRGX-VQHVLOKHSA-N	270.759	4.853	30	40	CJEB	
C=C(Br)Cc1ccccc1Oc1ccccc1	1848444273	QWISFIADQXXUGN-UHFFFAOYSA-N	289.172	4.930	30	40	CJEB	
CCCCCCCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	2087589	VXEKIXMJTXOKMW-UHFFFAOYSA-N	298.770	4.547	30	40	CJEB	
Cc1cc(C)c2c(c1)C(=O)/C(=C/c1cccs1)CC2	32641996	NFQGZCLZRLYYQI-JLHYYAGUSA-N	268.381	4.577	30	40	CJEB	
C/C(=C/C(=O)c1ccc(C)cc1)c1ccc(C)cc1	104255903	PTZQHCRVBJAXLE-QINSGFPZSA-N	250.341	4.590	30	40	CJEB	
CC1=Nc2sc(C)c(C)c2CN1N=C1CCCCC1	9193888	NZYWXUMWIJQNFB-UHFFFAOYSA-N	275.421	4.551	30	40	CJEB	
O=C1CCCC/C1=C\Nc1ccc(Nc2ccccc2)cc1	16490513	AFRJVKQLPOTTEC-CCEZHUSRSA-N	292.382	4.869	30	40	CJEB	
C=CCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1	21014590	KMAMLNAVZAVOHO-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
N#Cc1ccc2ccn(Cc3cccc4ccccc34)c2c1	216945522	FWUXRCXAFXXKJD-UHFFFAOYSA-N	282.346	4.714	30	40	CJEB	
O=C1/C(=C/c2c(F)cccc2Cl)Sc2ccccc21	5174055	SOCNZAXBCNGFAV-ZSOIEALJSA-N	290.746	4.809	30	40	CJEB	
CC1(C)CC(=O)C=C(Nc2cc(Cl)cc(Cl)c2)C1	4550590	QPDHSSRWWRORRC-UHFFFAOYSA-N	284.186	4.678	30	40	CJEB	
CCCCCCCOc1ccc(C(F)(F)F)cc1N	80232695	FYXPPHUCTIFTQD-UHFFFAOYSA-N	275.314	4.637	30	40	CJEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C\N(Cl)c1ccccc1	100367200	HLSVJSAWRBGFQT-WFDCWPTHSA-N	289.806	4.556	30	40	CJEB	
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1N	155666	SCNVPMWFNDBBQS-CYBMUJFWSA-N	291.181	4.540	30	40	CJEB	
Cc1ccsc1/C=N/c1ccc(Br)cc1	3158572	KLQCWMXSSNCVSM-RIYZIHGNSA-N	280.190	4.570	30	40	CJEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21CC	5955147	MXXKGWYLIJQEBP-XUDSTZEESA-N	298.470	4.704	30	40	CJEB	in-vitro
C=CC[C@@]1(C)[C@@]2(c3ccccc3)N=N[C@]1(C)[C@@H]1C=C[C@@H]12	45071039	BQTCKOZDRUVYRM-ILOCAZANSA-N	264.372	4.505	30	40	CJEB	
CCCCCCCCCCCCCC[C@@H](O)CCO	220439709	FNELUTYSVHOFKT-QGZVFWFLSA-N	272.473	4.821	30	40	CJEB	
C=C(c1ccccc1)N1C=CC(=C/C=C2\C=CC=CC2=O)C=C1	334157140	VEJASOVVJQXRJK-UDWIEESQSA-N	299.373	4.548	30	40	CJEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccccc2Cl)c1	283169	WZZSRDGSHLLLSH-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
CCCCCCCNC(=O)c1ccc(Cl)cc1Cl	3159383	ZAGQKRAHCJHYHI-UHFFFAOYSA-N	288.218	4.694	30	40	CJEB	
CC/C(=N\Nc1nc2ccccc2s1)c1ccccc1	5414701	YGFAFNGEASCYHE-QGOAFFKASA-N	281.384	4.523	30	40	CJEB	
CC[C@H](C)c1ccc(-c2c(C)sc(N)c2C#N)cc1	5666038	JTLRHJQWMVNWFI-JTQLQIEISA-N	270.401	4.691	30	40	CJEB	
O=C(/C=C/c1cc2ccccc2o1)c1cc(Cl)ccc1O	11666539	NECZRHFDZKIJMW-SOFGYWHQSA-N	298.725	4.688	30	40	CJEB	biogenic
Cc1oc(/N=C/c2cccc3ccccc23)c(C#N)c1C	5005232	UOEUUHPTGBEJBY-RGVLZGJSSA-N	274.323	4.672	30	40	CJEB	
C#CCOc1ccc(Cl)cc1/C=N/c1ccc(C)cc1C	8368550	OZPBQSKJCWKKIN-UDWIEESQSA-N	297.785	4.719	30	40	CJEB	
C[S@@+]1C=C(c2ccccc2)SC=C1c1ccccc1	16973983	AZKHZYKHQOLECV-IBGZPJMESA-N	283.441	4.979	30	40	CJEB	
CC(C)=CC(=O)c1ccc(Oc2ccccc2)cc1	575358901	JTGRBGQIOXOJEV-UHFFFAOYSA-N	252.313	4.628	30	40	CJEB	
Cc1cc(C)c(/C=C/C(=O)/C=C/c2cccs2)c(C)c1	51330174	MBHCIXVITCMMBZ-CDJQDVQCSA-N	282.408	4.969	30	40	CJEB	
Cc1c(/C=N/c2ccccc2Cl)c2ccccc2n1C	59679002	NBUSEMPJWHPBAG-YBFXNURJSA-N	282.774	4.891	30	40	CJEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(Cl)c(Cl)c1	95633467	GQVGEVOHTRSBEX-CJNGLKHVSA-N	299.241	4.922	30	40	CJEB	
COc1c(/C=N/c2cccc(C)c2)sc2ccccc12	502548	HMRBRKJURSZGKF-WOJGMQOQSA-N	281.380	4.969	30	40	CJEB	
Cc1[nH]c2ccccc2c1/C=C1\CCCCCCC1=O	1722661	MCGILBLYGCIEEC-WYMLVPIESA-N	267.372	4.783	30	40	CJEB	
CCCCCCCCC(=O)N1[C@@H](C)CCC[C@@H]1C	1732504	GNIRRVGESQZCMQ-GJZGRUSLSA-N	253.430	4.527	30	40	CJEB	
O=[N+]([O-])c1ccc(/N=C/c2cccc(Cl)c2Cl)cc1	4677271	QVRDHQBRCRNKGE-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
C=CCOc1ccc(/C=N/c2ccc(C)cc2C)cc1OC	8368689	MJJBVHDAQZXWER-DEDYPNTBSA-N	295.382	4.627	30	40	CJEB	
CCc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)s1	16740909	XZTBYEWGDCXGNS-WEVVVXLNSA-N	276.788	4.860	30	40	CJEB	
Cc1cccc(C(=O)/C=C\c2cccc(Cl)c2)c1	32266090	PGAOGNJFKYQDSI-HJWRWDBZSA-N	256.732	4.545	30	40	CJEB	
C=C(C)Cc1ccc(COc2cc(F)ccc2F)cc1	43502403	AJSQSWHJLDOPFR-UHFFFAOYSA-N	274.310	4.662	30	40	CJEB	
CCCCCCCCCCCCCC[C@H](O)CCO	220439643	FNELUTYSVHOFKT-KRWDZBQOSA-N	272.473	4.821	30	40	CJEB	
COc1ccc(/C=N/c2ccccc2C)c2ccccc12	65194	JOVMROXNVYZDQK-DEDYPNTBSA-N	275.351	4.907	30	40	CJEB	
C(=N/N(Cc1ccccc1)c1ccccc1)\c1cccs1	5215175	FYASVQFPHGWJIR-XMHGGMMESA-N	292.407	4.789	30	40	CJEB	
O=C(/C=C/C=C\c1ccccc1)c1ccc(Cl)cc1	6060497	NJZYARIVQCEJQT-MVTUOISNSA-N	268.743	4.792	30	40	CJEB	
C=CCOc1ccc(/C=N/c2cc(C)ccc2C)cc1OC	8368064	MJCZCGNHPFJLRY-DEDYPNTBSA-N	295.382	4.627	30	40	CJEB	
Oc1ccc2ccccc2c1/C=N/c1ccccc1Cl	100456744	CCJOATMTBHIDMK-YBFXNURJSA-N	281.742	4.949	30	40	CJEB	
COc1ccc(/N=C/c2cccc(Cl)c2Cl)cc1	47890	ZTCHNOWABZJIHF-RQZCQDPDSA-N	280.154	4.753	30	40	CJEB	
CCc1ccc(/C=C/C(=O)c2ccc(CC)cc2)cc1	32113564	ZSPWSEAXGWIJAI-SDNWHVSQSA-N	264.368	4.708	30	40	CJEB	
CCCOc1ccc(/C=C2\Sc3ccccc3C2=O)cc1	33921574	WCUYXYJSRHSYGY-ATVHPVEESA-N	296.391	4.805	30	40	CJEB	
CCCCCC/C=C\C=C\[C@@H](O)CCCCCCC(=O)O	102987524	NTYHQKJCCYNCMG-MCDACDRWSA-N	296.451	4.855	30	40	CJEB	biogenic,in-vitro
Cc1cc(C)cc(/N=C/c2c(C)[nH]c3ccccc23)c1	65809	IFWQGEGZBMRCSZ-YBFXNURJSA-N	262.356	4.844	30	40	CJEB	
CCCCSCCS[C@@H]1CCCCCC/C1=N\O	5713280	PFAXDXMDYWZDGM-SXWSKBOKSA-N	289.510	4.806	30	40	CJEB	
Cc1c(Cl)cccc1/N=C/c1ccc(N2CCCC2)o1	59138677	BLPQDQHZKJYYKR-WOJGMQOQSA-N	288.778	4.592	30	40	CJEB	
CCCCCCCCCCCCSCCCC(N)=O	97949555	PEXSATNRDGMKFC-UHFFFAOYSA-N	287.513	4.906	30	40	CJEB	
c1ccc(N/N=C2/CCCC[C@@H]2C2CCCCC2)nc1	104097194	QWVIKGOXEJVEFU-YGMPWRRSSA-N	271.408	4.620	30	40	CJEB	
CC[C@@H](C)c1ccc(/N=C/c2cc(C)n(C)c2C)cc1	408781082	RHWKIORTSXJLOK-KZKLBEMASA-N	268.404	4.906	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(O)c(Cl)c2)cc1Cl	409201625	NCYZBROAEPPKNC-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cccc(Cl)c1)C2	4279603	LXVYAEXVRPBIPG-SJCJKPOMSA-N	289.806	4.661	30	40	CJEB	
O=C(/C=C/c1cccs1)c1ccc(Cl)c(Cl)c1	7741889	HVMCEFHQWVLXIZ-GQCTYLIASA-N	283.179	4.951	30	40	CJEB	
C(=N/n1cnc2ccccc21)\c1ccc(-c2ccccc2)cc1	7901737	DIDQGCKVAIXUJI-HYARGMPZSA-N	297.361	4.586	30	40	CJEB	
Cc1ccc(/N=C\c2c(C)n(C)c3ccccc23)cc1C	408850988	SXFQCZASIIENCP-NDENLUEZSA-N	276.383	4.854	30	40	CJEB	
C=CCc1cccc(/C=N/c2c(C)cc(C)cc2C)c1O	353568	SWIVFSRMIDZNKL-UDWIEESQSA-N	279.383	4.797	30	40	CJEB	
Fc1ccc(/C=N/c2cccc(C(F)(F)F)c2)cc1	572149	WHFVSGWXECKZKN-DJKKODMXSA-N	267.225	4.595	30	40	CJEB	
Cc1ccc(/C=N/c2ccc(C(F)(F)F)cc2)s1	3233566	RJGSBXCOQAURQE-CAOOACKPSA-N	269.291	4.826	30	40	CJEB	
Cc1cc(C)c(/C=C\C(=O)c2cccc(C(F)(F)F)c2)[nH]1	33376780	YBVQGJHLLPXTSU-SREVYHEPSA-N	293.288	4.546	30	40	CJEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(Cl)cc1C	95633419	VVSHFFQVUOBCAA-YOEHRIQHSA-N	278.823	4.577	30	40	CJEB	
Cc1ccccc1/N=C/c1c(O)ccc2ccccc12	96006205	DHMQBAZAQAXKEX-XDHOZWIPSA-N	261.324	4.604	30	40	CJEB	
Cc1sc(/N=C\c2c(F)cccc2Cl)c(C#N)c1C	100101364	BVUZMSJVJYMXDJ-WSVATBPTSA-N	292.766	4.780	30	40	CJEB	
CCCOc1cccc(/C=N\c2ccc(C)cc2)c1	409213031	RZXGEKSFSQXOEO-AQTBWJFISA-N	253.345	4.534	30	40	CJEB	
CC(C)(C)C(=O)/C=C/c1ccc(-c2ccccc2)cc1	1624839	ALDISYCYJQZKBD-SDNWHVSQSA-N	264.368	4.982	30	40	CJEB	
O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)c1ccccc1	4076121	UAASDMWOSPERCI-ZRDIBKRKSA-N	292.309	4.982	30	40	CJEB	
O=C(/C=C/c1ccccc1Cl)c1cccc(Cl)c1	4722934	ORGAHMQRKMBGBK-CMDGGOBGSA-N	277.150	4.890	30	40	CJEB	
CC[C@H](C)c1ccccc1/N=C/c1ccc2c(c1)OCO2	102653454	CYWABWHJPGYLKN-MDBUFAAASA-N	281.355	4.679	30	40	CJEB	
CCCCCCCCCCN1C[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1	104373951	AGGDRMGJUVISTO-QGFMHUBQSA-N	275.480	4.881	30	40	CJEB	
Fc1ccc(N=C2c3ccccc3-c3ccccc32)cc1	1724450	TUZOHOBNSLGHLB-UHFFFAOYSA-N	273.310	4.975	30	40	CJEB	
O=C1/C(=C\c2cccs2)CC/C1=C/c1cccs1	144207	KPFZCKDPBMGECB-HWAYABPNSA-N	272.394	4.640	30	40	CJEB	
C=C1N(c2cc3ccccc3o2)C(=O)OC12CCCCC2	5022222	BPGQHFMZUVLENX-UHFFFAOYSA-N	283.327	4.606	30	40	CJEB	
Fc1ccccc1/C=N\c1ccc(Cl)cc1Cl	14923185	LFHAZAKDSZNMIF-IUXPMGMMSA-N	268.118	4.883	30	40	CJEB	
CCCCCCCCC(=O)c1ccc(F)c(F)c1	101472267	NKXIYVSVCDQWOO-UHFFFAOYSA-N	254.320	4.898	30	40	CJEB	
O=C(/C=C/c1ccc(Cl)cc1)c1cc2ccccc2o1	5280456	VVXDTELQFOBFFF-JXMROGBWSA-N	282.726	4.982	30	40	CJEB	
O=C(/C=C\c1ccc(Cl)cc1Cl)c1cccs1	5664983	QCHFKTJHJVDSFF-XQRVVYSFSA-N	283.179	4.951	30	40	CJEB	
CCCCc1ccccc1N/C(S)=N/C1CCCC1	13793481	ZXAICCRZANKPJP-UHFFFAOYSA-N	276.449	4.670	30	40	CJEB	
CCCCCCCCC(=O)OCCCC[C@H]1CCCO1	100297803	JIJLLVOXMIJRDL-INIZCTEOSA-N	284.440	4.630	30	40	CJEB	
CCc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2)cc1	18323896	HYFKWGUKGVSIHN-ZHACJKMWSA-N	285.774	4.711	30	40	CJEB	
CCCCOc1ccc(C(=O)/C=C/Nc2ccccc2)cc1	44842868	VZOHGHIVHDSUIE-BUHFOSPRSA-N	295.382	4.674	30	40	CJEB	
Oc1ccc(Cl)cc1/C=N/c1ccc(C(F)(F)F)cc1	100037432	ZBQQFGFAAHWPSX-UFWORHAWSA-N	299.679	4.815	30	40	CJEB	
CCCCCCCCCCOC(=O)c1ccc(OC)cc1	1848595	BENWKHCLHKJAMG-UHFFFAOYSA-N	292.419	4.993	30	40	CJEB	
Clc1ccc(N/N=C/c2cccs2)cc1Cl	4921008	RWHZOKRDVZWQMX-VGOFMYFVSA-N	271.172	4.501	30	40	CJEB	
C/N=C(/SC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	109066260	AABDABAMYMEADG-OBGWFSINSA-N	293.476	4.727	30	40	CJEB	
O=[N+]([O-])c1ccccc1/C=N/c1ccc(Cl)c(Cl)c1	297002	WKRPYCOKXIDJSZ-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)o2)o1	4152231	IGXYETVRZSUPOT-CSKARUKUSA-N	278.307	4.744	30	40	CJEB	
CCc1ccc(/N=C\c2ccc(N3CCCC3)cc2)cc1	408852475	GBOYONBDIKEYKO-HKWRFOASSA-N	278.399	4.600	30	40	CJEB	
C=CCn1c(-c2cccnc2Cl)nc2cc(C)c(C)cc21	1397538	ASPPVDBLEAXCNW-UHFFFAOYSA-N	297.789	4.555	30	40	CJEB	
CCCCCCCCC(=O)Nc1cccc(C)c1C	2087329	OYLHOLOQPJRAHI-UHFFFAOYSA-N	261.409	4.993	30	40	CJEB	
N#Cc1cccc(/N=C/c2ccc(Cl)cc2Cl)c1	296935	VTQMSPXLYCDFMO-GIJQJNRQSA-N	275.138	4.616	30	40	CJEB	
CCCc1c(C)nc2ccccc2c1SCCC#N	2334703	UXAZZNSVAIKCLL-UHFFFAOYSA-N	270.401	4.502	30	40	CJEB	
CC(C)[C@@H](NCc1ccccc1C#N)c1ccc(Cl)cc1	12777430	NNZVJJJSPOYONM-GOSISDBHSA-N	298.817	4.699	30	40	CJEB	
O=C1/C(=C\c2csc3ccccc23)Cc2ccccc21	98054170	VFIMLDYTDXVMJB-RAXLEYEMSA-N	276.360	4.724	30	40	CJEB	
CCCCCCCCCCOC(=O)c1ccccc1	1568938	CUSUFTNOPPMGBK-UHFFFAOYSA-N	262.393	4.984	30	40	CJEB	
O=C1/C(=C/c2ccccc2)c2cccc3cccc1c23	1756988	XBJNICKWRVOQIS-SFQUDFHCSA-N	256.304	4.577	30	40	CJEB	
Cc1c(C)c(C)c(C(=O)/C=C/c2ccncc2)c(C)c1C	5212010	QPZHCBCJLYPUOO-VOTSOKGWSA-N	279.383	4.520	30	40	CJEB	
CC1CCN([C@H]2CCCCCCCCCC/C2=N/O)CC1	100966129	UJDWZVONLWLTSM-VZCCSQPZSA-N	294.483	4.832	30	40	CJEB	
C1C[C@@H]2[C@@H]3C[C@H](C/C3=N\N=C3/C[C@@H]4C[C@@H]3[C@@H]3CCC[C@@H]43)[C@H]2C1	104970147	IPMPDKGHTLRJQQ-VTYLQAQPSA-N	296.458	4.696	30	40	CJEB	
CCCCCCCCCCCC(=O)Nc1cccnc1	97960068	SDEKZCRYMNVVDO-UHFFFAOYSA-N	276.424	4.941	30	40	CJEB	
CC(C)(C)C(=C[S@](=O)/N=C\c1ccccc1)C(C)(C)C	104297607	IFJIHDZDVFQSKL-JKALPCAWSA-N	291.460	4.745	30	40	CJEB	
Cn1cc(/C=C2\Sc3ccccc3C2=O)c2ccccc21	408815282	QXIKAKLYRLDXMT-YVLHZVERSA-N	291.375	4.508	30	40	CJEB	
COc1ccc(/C=C/C(=O)c2cc(C)c(C)cc2C)cc1	4409454	YOVVUDYRGHKOOO-JXMROGBWSA-N	280.367	4.517	30	40	CJEB	biogenic
COc1ccc2c(c1)CC/C(=C\c1ccccc1Cl)C2=O	4826298	BPAGOOXZYOWENE-GXDHUFHOSA-N	298.769	4.561	30	40	CJEB	
O=C1/C(=C/c2ccc(Cl)cc2Cl)Cc2ccccc21	12368663	KYTRQFXGXXRFBX-XYOKQWHBSA-N	289.161	4.816	30	40	CJEB	
CCCC[C@@H](CC)C/N=C/c1ccc(Cl)cc1	18176218	CPAOGDRPZVHEIC-LVLBFHFTSA-N	251.801	4.975	30	40	CJEB	
O/N=C1/CCC=CCCC=CCC[C@@H]1Nc1ccccc1	1559627183	SFZOEXJDYCKVCD-NQNNMQOHSA-N	284.403	4.764	30	40	CJEB	
N#Cc1c(-c2ccc(F)cc2)ccnc1Oc1ccccc1	1403523	BKCDYYRWNURTOX-UHFFFAOYSA-N	290.297	4.552	30	40	CJEB	
CCCCCCCCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	2102203	FTDZIULQYCEGFJ-UHFFFAOYSA-N	292.379	4.592	30	40	CJEB	
CCCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1	8691410	PDEYNIQMZJWFNN-UHFFFAOYSA-N	294.398	4.969	30	40	CJEB	
Cc1ccsc1C(=O)/C=C1\N(C)c2ccccc2C1(C)C	32699260	RWYMDQRGDBKSMC-WJDWOHSUSA-N	297.423	4.551	30	40	CJEB	
Cc1cc(C)c(C)c(C(=O)/C=C/c2ccccc2)c1C	83193751	JOGIPYKSMRHSHN-ZHACJKMWSA-N	264.368	4.816	30	40	CJEB	
Clc1ccc(/N=C/c2ccc(Br)cc2)cc1	100032058	HYGUYDRZPYYAMJ-CXUHLZMHSA-N	294.579	4.853	30	40	CJEB	
CCCCCCCCC[C@H](C[C@@H](OC)OCC)OC	100300665	JWANSQVVYWAKTI-CVEARBPZSA-N	274.445	4.541	30	40	CJEB	
C[C@@H]1/C(=C\c2ccc(Cl)cc2)C(=O)[C@H]2C[C@H]1C2(C)C	101726352	UEBBGXDEQGNQRK-KGLZRJGMSA-N	274.791	4.605	30	40	CJEB	
CC(C)N(Cc1ccccc1)/C(S)=N\C1CCCCC1	13687154	VGUZGFGEFYFGFT-UHFFFAOYSA-N	290.476	4.516	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2)c(C)c1	44842320	ALEJNOMPZOWMQF-CMDGGOBGSA-N	285.774	4.765	30	40	CJEB	
Cc1cccc(/N=C\c2ccc3ccccc3c2O)c1	100248372	BQXWUTYKNUAOLX-UNOMPAQXSA-N	261.324	4.604	30	40	CJEB	
C=C(C)C/C=C(/COC[C@@H]1CO1)[Si](C)(CCC)CCC	195820453	RPGRKDWOFMFPCA-KGTJKXQDSA-N	296.527	4.732	30	40	CJEB	
C[C@@H](SC1CCCC1)/C(O)=N/c1cccc(Cl)c1	5895734	RKZQTKNZYAHAPG-SNVBAGLBSA-N	283.824	4.992	30	40	CJEB	
CCc1ccc(/C=C/C(=O)c2ccc(C)c(C)c2)cc1	32113565	WWJUTTDVFWJAAC-ZRDIBKRKSA-N	264.368	4.762	30	40	CJEB	
O=C(C=C1Sc2ccccc2S1)c1ccccc1	39259389	PECOHZGXCSGTCC-UHFFFAOYSA-N	270.378	4.609	30	40	CJEB	
CCCCCCCCCCN[C@H](/C=N/O)c1ccccc1	100933965	KWEATCWTMKTFMX-RILMWAFASA-N	290.451	4.918	30	40	CJEB	
N#Cc1c(O)cc(-c2ccc(Cl)cc2)cc1C(F)(F)F	16158673	JTJAFFNQUGGOQN-UHFFFAOYSA-N	297.663	4.603	30	40	CJEB	
C[C@H](Cc1ccccc1)S[C@@H](S)Cc1ccccc1	64220185	NWAKMUUFTYKLNP-RHSMWYFYSA-N	288.481	4.849	30	40	CJEB	
CC(C)(C)C#C/C=C\CNCc1cccc2ccccc12	90760462	IZJZLXQHMWUCIC-YWEYNIOJSA-N	277.411	4.535	30	40	CJEB	in-vitro
CC[C@@H](C)C[C@](C)(O)C#Cc1cc(Cl)cc(Cl)c1	95632895	PTQBSDHNRYZYCG-IAQYHMDHSA-N	285.214	4.532	30	40	CJEB	
CCCCc1ccc(C#C[C@@H](O)[C@H](CC)CCCC)cc1	95633269	REDPYKAEYABUOY-WOJBJXKFSA-N	286.459	4.958	30	40	CJEB	
CCCCCCCCNC(=O)[C@H](CC)CCCC	97941756	LXAXZDMBYCYMCO-OAHLLOKOSA-N	255.446	4.680	30	40	CJEB	
CCCCCCCCCCCCCC[C@@H](O)CC(=O)O	100305277	FWZUXWSQLNHYIC-MRXNPFEDSA-N	286.456	4.913	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(Br)o2)cc1Cl	409216577	JLNAOYLLYIQILL-VIZOYTHASA-N	298.567	4.755	30	40	CJEB	
Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=S)[nH]2)cc1	1100510	WQSMPHBDPYFKLB-UHFFFAOYSA-N	294.301	4.610	30	40	CJEB	
C/C(=N\Nc1ccnc2cc(Cl)ccc12)c1ccc(C)o1	4863585	PDGBYPQTOWOLIT-YBFXNURJSA-N	299.761	4.626	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccc(C)c(C)c2)cc1OC	6942086	LZBDZDKMDJOIOK-DEDYPNTBSA-N	297.398	4.851	30	40	CJEB	
CCCCCCCCCCC(=O)c1cc(O)ccc1O	59608670	DVLKUZYLMXCLJK-UHFFFAOYSA-N	278.392	4.811	30	40	CJEB	
CCCCCC(=O)C1=C[C@H]2Cc3ccccc3[C@H]2C=C1	105827048	RKCPNNJXOWQPTJ-AEFFLSMTSA-N	266.384	4.588	30	40	CJEB	
Cc1ccccc1/N=C/c1ccc(N2CCCCC2)cc1	408855385	MHKWANDLTUFYAN-HMMYKYKNSA-N	278.399	4.736	30	40	CJEB	
C=CCOc1cccc(/C=N\c2ccc(C)c(C)c2)c1	409199723	CXXGSVMBOVKQOB-UYRXBGFRSA-N	265.356	4.619	30	40	CJEB	
CC(C)[C@H]1CC[C@H](C)C(=CC(=O)c2ccccc2)C1	2049241058	WKPZMAJNEQZHGS-HOCLYGCPSA-N	256.389	4.888	30	40	CJEB	
O=C(/C=C\c1ccc(Cl)cc1)c1ccc(Cl)cc1	5048830	YMEMCRBNZSLQCQ-KMKOMSMNSA-N	277.150	4.890	30	40	CJEB	
CC[C@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O	5908044	CXFPLZAGEXNROP-HWQJWEFDSA-N	298.342	4.565	30	40	CJEB	
N#C[C@H](Cc1ccccc1Cl)c1ccccc1Cl	41414202	LHDLGAUBHLWNFZ-LBPRGKRZSA-N	276.166	4.843	30	40	CJEB	
CC(C)(C#N)c1ccc(CSc2ccccc2)cc1	72204048	XXGMJQMTZISMER-UHFFFAOYSA-N	267.397	4.780	30	40	CJEB	in-vitro
Cc1ccccc1N/C=C/C(=O)c1ccc(C(C)C)cc1	51318611	KXTFYXYMUWSUIU-OUKQBFOZSA-N	279.383	4.927	30	40	CJEB	
Cc1ccc(Sc2c(N)cc(C#N)n2C2CCCC2)cc1	225888314	MZEVLCMLOSYDQS-UHFFFAOYSA-N	297.427	4.517	30	40	CJEB	
Cc1cccc(/N=C/c2ccc3ccccc3c2O)c1	32101550	BQXWUTYKNUAOLX-XDHOZWIPSA-N	261.324	4.604	30	40	CJEB	
CCOc1cccc(/C=N/c2ccc(C(C)C)cc2)c1O	44835969	ZQUXXOSVOFZRJE-XDHOZWIPSA-N	283.371	4.665	30	40	CJEB	
Cc1cc(N/N=C2/C[C@@H]3C=CC[C@H]23)nc2ccc(Cl)cc12	23224109	ZBUGXFWWIROVGX-YEQQQODTSA-N	297.789	4.561	30	40	CJEB	
Cc1ccc(Sc2oc(-c3cccs3)nc2C#N)cc1	27664022	URGSZOSUFXQYAR-UHFFFAOYSA-N	298.392	4.734	30	40	CJEB	
C(=N/c1ccc2oc(-c3ccccc3)nc2c1)\c1cccnc1	100384136	FSSXUDVDZJPZPJ-FYJGNVAPSA-N	299.333	4.640	30	40	CJEB	
N#CC1(c2ccc(Br)cc2)CCCCCC1	20429389	GFARVRIRDPWDBM-UHFFFAOYSA-N	278.193	4.565	30	40	CJEB	
COc1ccc(Cl)cc1/N=C/c1ccc(Cl)s1	408963893	AQFZFLRPHTVCGP-VIZOYTHASA-N	286.183	4.814	30	40	CJEB	
CCc1ccc(O)c(/N=C/c2c(O)ccc3ccccc23)c1	60511	QZVUAVRTPDTPFA-UDWIEESQSA-N	291.350	4.564	30	40	CJEB	
C#CCOc1ccc2ccccc2c1/C=N/c1ccccc1C	8570796	RCNGOIKGGFKYCE-PXLXIMEGSA-N	299.373	4.911	30	40	CJEB	
CCCCC(=O)/C=C\c1ccc(Cl)c(Cl)c1	17120333	YAPGGSHECKFLDO-ALCCZGGFSA-N	257.160	4.766	30	40	CJEB	
CCCCCCCC[C@@H]1C[C@H]1C(=O)NCc1ccccc1	101534675	IACGVITVTNVFPO-QZTJIDSGSA-N	287.447	4.690	30	40	CJEB	
C=CCc1cc(/C=N\c2ccccc2C)cc(OCC)c1O	408857146	NEIZJHCKNAYQKY-MOSHPQCFSA-N	295.382	4.578	30	40	CJEB	
Cc1cc(Cl)ccc1C(=O)/C=C/c1ccccc1	575357927	JLRUEAZETSWLIJ-JXMROGBWSA-N	256.732	4.545	30	40	CJEB	
CCc1ccc(/C=N/c2sc(C)c(C)c2C#N)cc1	51899	BHOIOEYCGSEJIE-VCHYOVAHSA-N	268.385	4.550	30	40	CJEB	
N#C/C(=N/c1ccc(Cl)cc1)c1ccc(Cl)cc1	104165555	YONAHOGLIGAPJX-JXAWBTAJSA-N	275.138	4.638	30	40	CJEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1C=CC2=O	118935735	HAUVDKBDLCXMEG-HKQXQEGQSA-N	272.432	4.764	30	40	CJEB	
Cc1ccc(C)c(N=Cc2ccc3ccccc3c2O)c1	260840594	IKHWSWIKKUXCQN-UHFFFAOYSA-N	275.351	4.913	30	40	CJEB	
O=C1/C(=C/c2ccccc2Cl)Sc2ccccc21	32257329	BVKHSUQXMZDHBN-ZROIWOOFSA-N	272.756	4.670	30	40	CJEB	
CCCCc1ccc(C#C[C@@H](O)[C@@H](CC)CCCC)cc1	95633267	REDPYKAEYABUOY-VQTJNVASSA-N	286.459	4.958	30	40	CJEB	
Cc1cccc2c1-c1ncccc1/C2=N/c1ccccc1	100056169	YTLVNNCRRHHLLO-DYTRJAOYSA-N	270.335	4.540	30	40	CJEB	
Fc1cccc(-c2ccc(/C=N/Cc3ccccc3)o2)c1	409014404	PLYLSVUHKXNBOS-DEDYPNTBSA-N	279.314	4.705	30	40	CJEB	
Cn1ccc2c(-c3ccccc3)c3ccccc3c(C#N)c21	3133353	FDSKGLWNWOPYHZ-UHFFFAOYSA-N	282.346	4.870	30	40	CJEB	
C=CCOc1ccc(CNc2ccc(F)cc2)cc1Cl	6295868	KKFYCNXIUBSIBN-UHFFFAOYSA-N	291.753	4.656	30	40	CJEB	
CC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1	62153341	IBHZEMFCIGDNOC-VOTSOKGWSA-N	286.758	4.521	30	40	CJEB	
Cn1cccc1/C=N/c1ccc(Oc2ccccc2)cc1	409109184	ZFSXHLUNFAUSFH-XMHGGMMESA-N	276.339	4.568	30	40	CJEB	
CCOc1ccc(/C=N/c2ccc(C)c(C)c2)cc1OCC	5336653	VDEVGDROXFLOFL-DEDYPNTBSA-N	297.398	4.851	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2cc(C)ccc2C)cc1	6649482	KFHJLGNHPNNHIU-ZHACJKMWSA-N	250.341	4.508	30	40	CJEB	
CC(C)[C@@H]1CC[C@@H](C)/C(=C/c2ccc(Cl)cc2)C1=O	34105428	IHYARCZAYSTOJD-PUCAEAQLSA-N	276.807	4.995	30	40	CJEB	
Cc1ccc(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1	101484137	HKJHBAZCUMTABP-MFOYZWKCSA-N	288.734	4.616	30	40	CJEB	
Cc1cc(/C=N\c2ccccc2F)c(C)n1-c1ccccc1	408769652	YIRLKOGOJGONJV-BKUYFWCQSA-N	292.357	4.984	30	40	CJEB	
Clc1nc2ccccc2cc1/C=N/CCc1ccccc1	3445898	MKPRWEUXKQLBIE-DEDYPNTBSA-N	294.785	4.550	30	40	CJEB	
C1=C(c2ccccc2)c2ccccc2/C1=N/Nc1ccccc1	4974321	JJFDNOAWFREGQC-XTQSDGFTSA-N	296.373	4.948	30	40	CJEB	
O=C(/C=C\c1ccccc1)c1ccc(Cl)cc1Cl	17197272	MAHZJRXLVQTYEA-TWGQIWQCSA-N	277.150	4.890	30	40	CJEB	
N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1F	19624498	QUTPRVBJVRPSHI-UHFFFAOYSA-N	292.288	4.565	30	40	CJEB	
CCCCCCCCC(=O)c1cc(OC)ccc1OC	101472492	PZOINSHTYQHAGW-UHFFFAOYSA-N	278.392	4.637	30	40	CJEB	
CCn1c(C)cc(/C=N/c2ccccc2SC)c1C	409102514	YIEZWBFJKQQYOC-GZTJUZNOSA-N	272.417	4.597	30	40	CJEB	
O=C(/C=C/Nc1ccccc1C(F)(F)F)c1ccccc1	32194162	PGAXQKVBFCBHMC-ZHACJKMWSA-N	291.272	4.514	30	40	CJEB	
C=CCc1ccccc1O[C@@H](C)c1nc2ccc(F)cc2[nH]1	16903980	BLOKQHIOWJMIPA-LBPRGKRZSA-N	296.345	4.571	30	40	CJEB	
Clc1ccccc1/N=C\c1cccn1-c1ccccc1	408850658	QLNPFOUBYSUPIZ-UYRXBGFRSA-N	280.758	4.881	30	40	CJEB	
C(=N/c1ccc(N2Cc3ccccc3C2)cc1)\c1ccco1	408734371	YZLXLTHIKQCMAO-UDWIEESQSA-N	288.350	4.550	30	40	CJEB	
C=C(C)CN(CC(=C)C)C(=N)OC[C@H](CC)CCCC	17289713	BXCPZVBBTJQBNG-MRXNPFEDSA-N	280.456	4.608	30	40	CJEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2cccc(C)c2C)c1	44844353	QGEYVBYKWFSVTA-ZHACJKMWSA-N	279.383	4.729	30	40	CJEB	
C1C[C@H]2[C@@H]3C/C(=N\N=C4/C[C@H]5C[C@H]4[C@H]4CCC[C@@H]45)[C@@H](C3)[C@H]2C1	104970152	IPMPDKGHTLRJQQ-PZDGIRFESA-N	296.458	4.696	30	40	CJEB	
CCc1ccc(C(=O)/C=C/Nc2cc(C)ccc2C)cc1	409097426	MNOUKWKCIJWDCY-VAWYXSNFSA-N	279.383	4.674	30	40	CJEB	
O=C(/C=C/Nc1ccc(F)cc1)c1cccc2ccccc12	409180202	WXLSLTYIGLTEGG-OUKQBFOZSA-N	291.325	4.787	30	40	CJEB	
CSc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1	17197955	SGTSYISCBPSFMQ-NYYWCZLTSA-N	288.799	4.958	30	40	CJEB	
CCCCCCCCN1N=C[C@@H](CC)[C@H]1CCC	100313123	JGVBRDGBMFPRKK-HZPDHXFCSA-N	252.446	4.843	30	40	CJEB	
CCn1c(C)cc(/C=N/c2cccc(Cl)c2C)c1C	409065658	KCBLURYQSGTMGE-VCHYOVAHSA-N	274.795	4.837	30	40	CJEB	
C=C(C)CCC[C@H](C)CCOC(=O)Cc1ccccc1	1850726	SKZDJVXLRPCFQC-INIZCTEOSA-N	274.404	4.545	30	40	CJEB	endogenous,in-man
CCCCCCCCOc1ccc2ccncc2c1	8398371	RMKIBQCOOREVJX-UHFFFAOYSA-N	257.377	4.974	30	40	CJEB	
CCCCc1ccc(C#C[C@](C)(O)C[C@@H](C)CC)cc1	95633257	XFMRACXPPNVZHJ-LPHOPBHVSA-N	272.432	4.568	30	40	CJEB	
CCCCC[C@H]1CC[C@H](C(=O)Oc2ccc(C#N)cc2)CC1	100003537	JRNQQLWJXYJSRU-WOVMCDHWSA-N	299.414	4.850	30	40	CJEB	
CCCCCCCCCC1=C(O)C(=O)CC1(C)C	100238487	LZNWJEBEAKQMDQ-UHFFFAOYSA-N	252.398	4.938	30	40	CJEB	
C=C[C@@H]1C[C@@H]2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	101132668	VHHRQFQTXAZYFB-KZWXMACTSA-N	293.410	4.507	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccccc2C)cc1C	13137535	AXDGKPQOGWVAKZ-ZHACJKMWSA-N	250.341	4.508	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)o1	22016393	POKDVNBTWNNYSM-BQYQJAHWSA-N	280.245	4.503	30	40	CJEB	
CC(C)c1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1	59138616	VHUVMPDPOLSNBT-CPNJWEJPSA-N	282.387	4.754	30	40	CJEB	
O=C1C(c2ccccc2)=C(Nc2ccccc2)c2ccccc21	101091365	JOEZBBRAOYIFLS-UHFFFAOYSA-N	297.357	4.863	30	40	CJEB	
Cc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1C	197601992	DOZXQLJRWHUXIX-KRWDZBQOSA-N	291.394	4.746	30	40	CJEB	
N#CC/C=C1/c2ccccc2CSc2ccccc21	4567240	CNBAIWOSHKZFSK-DHDCSXOGSA-N	263.365	4.638	30	40	CJEB	
C=CC[C@]1(C)[C@@]2(c3ccccc3)N=N[C@]1(C)[C@@H]1C=C[C@@H]12	45071037	BQTCKOZDRUVYRM-ICUGJSFKSA-N	264.372	4.505	30	40	CJEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(C)cc2C)cc1	51318776	JPCHINUHGPMRQT-VAWYXSNFSA-N	295.382	4.511	30	40	CJEB	
CCCCc1ccc(C#C[C@@](C)(O)C[C@@H](C)CC)cc1	95633258	XFMRACXPPNVZHJ-QFBILLFUSA-N	272.432	4.568	30	40	CJEB	
CCCCCCCCCCCNC(=O)/C=C/c1ccco1	97965652	IHOYDORCTMAJAY-BUHFOSPRSA-N	291.435	4.940	30	40	CJEB	
Cc1ccc(S[C@H]2CCCCCC/C2=N/O)cc1	100965053	VUKJJKWKXOXRDX-RIBQPWQFSA-N	263.406	4.640	30	40	CJEB	
CCCCCCCNCc1cccc(Br)c1	102568265	XAEYWGUYTBQONK-UHFFFAOYSA-N	284.241	4.509	30	40	CJEB	
CC(C)c1cc(C#N)cc(C(C)C)c1Br	1776010778	GYNNAVXZGKBKLD-UHFFFAOYSA-N	266.182	4.568	30	40	CJEB	
C1C[C@H]2[C@@H]3C/C(=N\N=C4/C[C@H]5C[C@H]4[C@H]4CCC[C@@H]45)[C@H](C3)[C@H]2C1	104970144	IPMPDKGHTLRJQQ-VJFDZYRDSA-N	296.458	4.696	30	40	CJEB	
CC(C)(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1	1570605	STNYEQSXKXKGCA-FNORWQNLSA-N	257.160	4.622	30	40	CJEB	
Cc1ccc(N/C=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1C	3057094	BCFQNBKACBVJKN-IDSADKGKSA-N	283.415	4.624	30	40	CJEB	
CCN(CC)/N=C/c1c2ccccc2cc2ccccc12	5807534	JBECARDKNUOKGS-XSFVSMFZSA-N	276.383	4.669	30	40	CJEB	
Cc1cccc(/N=C/c2ccc(C#Cc3ccccc3)cc2)n1	1445372	HSEYSMNZXOPTOW-CJLVFECKSA-N	296.373	4.540	30	40	CJEB	
Cc1cccc(/C=C2\CCCc3ccccc3C2=O)c1	1651013	XZPQTNCICNGJBL-GHRIWEEISA-N	262.352	4.598	30	40	CJEB	
Cc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1F	100004271	OQMFXVDRXLJQKM-RGVLZGJSSA-N	279.314	4.744	30	40	CJEB	
Cc1ccc(/C=C2\CCCc3ccccc3C2=O)cc1	1043995	LDCMXYLIKNLZEF-GHRIWEEISA-N	262.352	4.598	30	40	CJEB	
C=CCc1cc(OC)ccc1OCc1ccc(Cl)cc1	3412764	SZGGGROEXODJGM-UHFFFAOYSA-N	288.774	4.656	30	40	CJEB	
Cc1cc(C)cc(/C(N)=N/c2ccc(Cl)c(Cl)c2)c1	8301021	WJKJRZCEHRIASN-UHFFFAOYSA-N	293.197	4.647	30	40	CJEB	
C=CCOc1nc(-c2ccc(Cl)cc2)nc2ccccc12	2268724	RLKQUEJYGJIYSQ-UHFFFAOYSA-N	296.757	4.515	30	40	CJEB	
CCc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cc1	24634656	VTDMUZGFLJDBSB-UHFFFAOYSA-N	290.391	4.911	30	40	CJEB	
CCc1ccc(C(=O)/C=C/c2ccc(C)s2)cc1	71976901	CYRDCIUDGMTPAJ-ZHACJKMWSA-N	256.370	4.515	30	40	CJEB	
C=C1S/C(=N\c2ccccc2)[C@]1(C)c1ccccc1	5677738	ZVVUAXXNMJQVMA-HMNTXPNISA-N	265.381	4.935	30	40	CJEB	
O=C(/C=C\c1ccc(-c2ccccc2)o1)c1ccccc1	13125342	ATYVZTGIQBANCN-QBFSEMIESA-N	274.319	4.843	30	40	CJEB	
Cc1ccc(/C=C2\CC(C)(C)c3ccccc3C2=O)cc1	16973053	LZFXDOXTDGACEK-FOWTUZBSSA-N	276.379	4.943	30	40	CJEB	
Cc1ccc(COc2c(Cl)cc(C#N)cc2Cl)cc1	33664430	PXHNCCDKPWNSFU-UHFFFAOYSA-N	292.165	4.753	30	40	CJEB	
C/C(Nc1ccc(C)cc1)=C1/Sc2ccccc2C1=O	100094896	IHISQZLIAJLNDM-ATVHPVEESA-N	281.380	4.627	30	40	CJEB	
CC(C)[C@H]1CC[C@H](C)/C(=C\C(=O)c2ccccc2)C1	100364251	WKPZMAJNEQZHGS-NPVOPIMNSA-N	256.389	4.888	30	40	CJEB	
Fc1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)c(F)c1	408602394	NFIODQHKLPOOHY-RGVLZGJSSA-N	298.292	4.671	30	40	CJEB	
Cc1ccc(C)c(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)c1	409065688	KJRGGZZAHVJYSU-MFOYZWKCSA-N	288.734	4.616	30	40	CJEB	
CSC(=Nc1nc2c(C)ccc(C)c2s1)SC	57352500	MVSWMSGMELJFNE-UHFFFAOYSA-N	282.459	4.627	30	40	CJEB	
Cc1ccc(/N=C/c2cc(Cl)ccc2O)cc1Cl	98212989	TVCUWWNICJYWEI-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
O=C1/C(=C\c2ccc(Cl)cc2)CCc2ccccc21	105044	OWFGMURBYHPNJK-KAMYIIQDSA-N	268.743	4.553	30	40	CJEB	
CCc1ccc([C@H](C)/N=C(/S)NC2CCCCC2)cc1	13931085	UDOGOWDHYLQKJK-ZDUSSCGKSA-N	290.476	4.518	30	40	CJEB	
CCCCCCCCNCc1ccc(OC)c(OCC)c1	102561773	MRCGGRNJNFZOAJ-UHFFFAOYSA-N	293.451	4.544	30	40	CJEB	
CC(C)c1cccc(C(=O)/C=C/c2ccccc2)c1	575358535	PKGWSYDSROLNJT-VAWYXSNFSA-N	250.341	4.706	30	40	CJEB	
N#Cc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1	297796	XHYORMJVXDERQF-GIJQJNRQSA-N	275.138	4.616	30	40	CJEB	
Cc1c(Cl)cccc1/N=C/c1ccc(O)c(Cl)c1	8277879	CFKSUOFZRJJAFQ-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
O=C(/C=C\c1cccs1)c1ccc2ccccc2c1	32151018	LAPXFVWYPUWTMF-KTKRTIGZSA-N	264.349	4.797	30	40	CJEB	
CCOc1ccccc1/N=C/c1ccc2ccccc2c1O	100248385	AVLBSFIPGQOYEM-DEDYPNTBSA-N	291.350	4.695	30	40	CJEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\N(Cl)c1ccccc1	100367193	HLSVJSAWRBGFQT-JAVQZPJPSA-N	289.806	4.556	30	40	CJEB	
FC(F)(F)Cc1ccc(C(F)(F)F)cc1C(F)(F)F	100972877	IYPFSMLQVWRPFV-UHFFFAOYSA-N	296.132	4.829	30	40	CJEB	
Cc1cccc(N=Cc2c(O)ccc3ccccc23)c1C	254441956	WLICCJVXTALUGI-UHFFFAOYSA-N	275.351	4.913	30	40	CJEB	
N#Cc1c(-c2ccccc2)cc(-c2ccco2)[nH]c1=S	5604470	JMGZYUCSSBHLCH-UHFFFAOYSA-N	278.336	4.543	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccccc2C)cc1OC	6942157	MZAQCHMZXIOKNH-CPNJWEJPSA-N	283.371	4.543	30	40	CJEB	
C(=N\c1ccccc1-c1nc2ccccc2[nH]1)\c1ccco1	12648342	DFGDZPAETPETQE-UNOMPAQXSA-N	287.322	4.574	30	40	CJEB	
CCOc1ccc(Cl)cc1/C=N/c1ccc(F)cc1F	409099418	SGGRSCYOXOCDBI-DJKKODMXSA-N	295.716	4.768	30	40	CJEB	
Cc1ccccc1/N=C\c1ccc(-c2ccc(C#N)cc2)o1	409019555	UDRSWLWFYIUCOY-BKUYFWCQSA-N	286.334	4.877	30	40	CJEB	
O=C(/C=C/c1ccccc1C(F)(F)F)c1cccs1	4738315	SJDNZXBWBPUZPG-BQYQJAHWSA-N	282.286	4.663	30	40	CJEB	
C=CCOc1ccc(CNc2cccc(Cl)c2C)cc1	21816185	UVUUUDDNEYGRIJ-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
Cc1ccccc1/N=C/c1c(C)n(C)c2ccccc12	59678778	RCIJQEWEPJEBAD-XDHOZWIPSA-N	262.356	4.546	30	40	CJEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(Cl)c(Cl)c1	95633458	FWKXMJJKJGMXNP-ABAIWWIYSA-N	285.214	4.532	30	40	CJEB	
CCCCCCCCSCc1ccc(N)cc1	1558166	MBKPEYNUYWQGKS-UHFFFAOYSA-N	251.439	4.863	30	40	CJEB	
O=C1/C(=C/c2ccc(Cl)cc2)CCc2ccccc21	12368784	OWFGMURBYHPNJK-SDNWHVSQSA-N	268.743	4.553	30	40	CJEB	
Clc1ccc(-n2cccc2/C=N/Nc2ccccc2)cc1	59678794	GIAKVWLNNSFFET-CPNJWEJPSA-N	295.773	4.577	30	40	CJEB	
CCCCCCCCCCCCOC(=N)N1CCCC1	104364707	DQJVNSCSRBHECN-UHFFFAOYSA-N	282.472	4.954	30	40	CJEB	
CCCCCCOc1c(Cl)cc(/C=N\O)cc1Cl	109849721	NOIRTEPMHCXMPX-SXGWCWSVSA-N	290.190	4.761	30	40	CJEB	
CC(C)c1ccccc1N/C(S)=N\C1CCCCC1	13684321	BTKPJTKPADJEGS-UHFFFAOYSA-N	276.449	4.840	30	40	CJEB	
CCCCCCCC(=O)Oc1ccc(Br)cc1	1615176	PFUUOKCQTTUHFB-UHFFFAOYSA-N	299.208	4.715	30	40	CJEB	
Cc1ccc([C@H](C)/N=C(/S)NC2CCCCC2)cc1C	13930905	UFPZQXYXHNHICV-AWEZNQCLSA-N	290.476	4.573	30	40	CJEB	
CSc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1	17197949	CWZSALSXZKSLRA-DHZHZOJOSA-N	288.799	4.958	30	40	CJEB	
CC(C)c1ccc(/N=C2\C=C(O)C(=O)c3ccccc32)cc1	100081751	XVXGPRUSINDHHT-LVZFUZTISA-N	291.350	4.569	30	40	CJEB	
CC(=O)/C=C/c1oc2ccccc2c1-c1ccc(C)o1	89026	JIIZDBWDGXMFMZ-VQHVLOKHSA-N	266.296	4.603	30	40	CJEB	
Cc1ccc(/N=C/c2c(C)[nH]c3ccccc23)cc1C	282379	BZMUYLBFVKPLEH-YBFXNURJSA-N	262.356	4.844	30	40	CJEB	
Cc1ccccc1Oc1ccc(/N=C/c2cccn2C)cc1	409098152	NMQFBAVZWDNIED-XSFVSMFZSA-N	290.366	4.876	30	40	CJEB	
CCCCCCCCC(=O)O[C@@H](C)CC[C@H]1CCCO1	104053434	HNZPKADNHHKFSU-JKSUJKDBSA-N	284.440	4.628	30	40	CJEB	
CC(C)/C(=N/C(C)(C)C)Nc1ccccc1Cl	1572374	WXACHSLZJXRYNH-UHFFFAOYSA-N	252.789	4.605	30	40	CJEB	
CCCCCCCCOc1ccc(C(C)=O)c(F)c1	2512285	YADHYLAWFKTTCV-UHFFFAOYSA-N	266.356	4.768	30	40	CJEB	
CCCCCCC(F)(F)C(F)(F)C(F)(F)F	98210374	ZICALAZJGGHDNX-UHFFFAOYSA-N	254.189	4.790	30	40	CJEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1n1c2ccccc2c2ccccc21	100988702	SQJXMXVAGRXOEW-CXTQOYGASA-N	290.366	4.596	30	40	CJEB	
C=CC[C@@]1(C)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1C=C[C@H]12	104289545	BQTCKOZDRUVYRM-FPSMNIFISA-N	264.372	4.505	30	40	CJEB	
Oc1ccccc1/C=N\c1ccc(Cl)cc1C(F)(F)F	44835749	XEAAIRAJCHKWCB-UWVJOHFNSA-N	299.679	4.815	30	40	CJEB	
COc1cccc(/C=C\C(=O)/C=C/C=C\c2ccccc2)c1	16892221	MEUQJGNPLMXOPR-XTZZIRBESA-N	290.362	4.547	30	40	CJEB	
CCc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1	409059987	UADBQQOBCRFLAD-VAWYXSNFSA-N	285.774	4.711	30	40	CJEB	
CCCCc1ccc(C#C[C@H](O)[C@H](CC)CCCC)cc1	95633268	REDPYKAEYABUOY-UXHICEINSA-N	286.459	4.958	30	40	CJEB	
Cc1cc(C)c(O)c(/N=C/c2c(O)ccc3ccccc23)c1	243512	GQBSTLYGALGELY-RGVLZGJSSA-N	291.350	4.618	30	40	CJEB	
Oc1ccc(Cl)cc1/C=N/c1ccc2ccccc2c1	3155176	ZBCFGZWMLNYFNT-YBFXNURJSA-N	281.742	4.949	30	40	CJEB	
C=C(C)Cn1c(-c2ccc(C)cc2)nc2ccccc21	5547701	DAIVKISDGHZPES-UHFFFAOYSA-N	262.356	4.588	30	40	CJEB	
COc1ccc2cc(/C=C/C(=O)c3cccs3)ccc2c1	7740150	MJIKIEZAXDRMMO-WEVVVXLNSA-N	294.375	4.806	30	40	CJEB	
C=C(Br)CCc1ccc(Cl)c(Cl)c1	71795243	OFHPJVKRQXXHEM-UHFFFAOYSA-N	279.992	4.835	30	40	CJEB	
C=CCCC(=O)c1ccc(Oc2ccccc2)cc1	201370809	KARBKFVSZBUOLU-UHFFFAOYSA-N	252.313	4.628	30	40	CJEB	
COc1ccc2cc(C(=O)/C=C/c3ccc(C)o3)ccc2c1	5218467	GQCKAJCHFXQXBQ-MDZDMXLPSA-N	292.334	4.646	30	40	CJEB	
COc1ccc(C(=O)/C=C(\C)Nc2ccc(C)cc2C)cc1	32100337	WSXLQIDWXPFOBV-NTCAYCPXSA-N	295.382	4.511	30	40	CJEB	
CCCCCCCCCC/C(=N\O)c1ccc(O)cc1O	100954888	KVMCGBLLJLOMRW-FBMGVBCBSA-N	293.407	4.807	30	40	CJEB	
O=C(/C=C\c1ccccc1)c1ccc2ccccc2c1	17301014	DAJQCRGTLOLIJQ-RAXLEYEMSA-N	258.320	4.736	30	40	CJEB	
Cc1ccsc1/C=C/C(=O)c1ccccc1Cl	49524868	YYOSGUNJRLPCOF-VOTSOKGWSA-N	262.761	4.606	30	40	CJEB	
CCCCCCCC(=O)c1cc(F)c(F)c(F)c1	101475345	IJODBUMNWBZDNH-UHFFFAOYSA-N	258.283	4.647	30	40	CJEB	
C(=N\c1cnc2ccccc2c1)\c1ccnc2ccccc12	104262719	WETUSGAPMLZOGZ-MTJSOVHGSA-N	283.334	4.534	30	40	CJEB	
CC1(C)/C(=N\N=C2\[C@H]3CC[C@H](C3)C2(C)C)[C@@H]2CC[C@H]1C2	5733881	XQRJPTRQKQARPX-OMICFGECSA-N	272.436	4.696	30	40	CJEB	
CC1(C)CC(O)=C/C(=N/c2ccccc2Br)C1	102621102	MVWFDLFWWJDKLD-YBEGLDIGSA-N	294.192	4.784	30	40	CJEB	
Fc1cccc(-c2ccc(/C=N/Nc3ccccc3)o2)c1	409014306	XBHDCXSDHNYTGN-XDHOZWIPSA-N	280.302	4.532	30	40	CJEB	
Cc1ccc(/N=C/c2ccc3ccccc3c2)cc1[N+](=O)[O-]	294092	UELNDJFNYJPHGI-XDHOZWIPSA-N	290.322	4.807	30	40	CJEB	
Cc1ccc(C(=O)/C=C\Nc2ccc(C)c(Cl)c2)cc1	16291717	JORHKRFQYRPHSV-KTKRTIGZSA-N	285.774	4.765	30	40	CJEB	
CC[C@H](C)Sc1cc(C)c(C#N)c2nc3ccccc3n12	12648613	OGWJUJOLQLIIFL-LBPRGKRZSA-N	295.411	4.558	30	40	CJEB	
CSC(SC)=C1CCC/C(=C\c2ccccc2)C1=O	6052266	PHSHYIBGAIKRTH-ACCUITESSA-N	290.453	4.761	30	40	CJEB	
C=C[C@H]1C[C@@H]2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	101132673	VHHRQFQTXAZYFB-MZMLVDAESA-N	293.410	4.507	30	40	CJEB	
N#Cc1ccc(-c2ccc(/C=N\C3CCCCC3)o2)cc1	409018903	WTFVUMIMULZMRG-MOSHPQCFSA-N	278.355	4.570	30	40	CJEB	
[N-]=[N+]=Nc1cc(Cl)nc2ccc3ccccc3c12	13409689	WGSLLSMUWMVARG-UHFFFAOYSA-N	254.680	4.983	30	40	CJEB	
C=CCSc1nc(-c2ccc(Cl)cc2)ccc1C#N	33011165	BRYMEFCMUIDPMZ-UHFFFAOYSA-N	286.787	4.552	30	40	CJEB	
Cc1cnc2c(c1)/C(=N\c1ccccc1)c1ccccc1-2	100131599	RORZABFZVGMNEY-VZCXRCSSSA-N	270.335	4.540	30	40	CJEB	
CCCCOc1c(Cl)cc(C(C)(C)C)cc1C#N	225292205	NUZNXDQDOCBCFC-UHFFFAOYSA-N	265.784	4.688	30	40	CJEB	
Fc1c(F)c(F)c(C(F)(F)c2ccccc2)c(F)c1F	77011874	PVQSUTUIPHIQML-UHFFFAOYSA-N	294.169	4.522	30	40	CJEB	
Clc1ccc(/N=C2\SCCN2C2CCCCC2)cc1	3346313	FSSHBCIMLJPERY-ICFOKQHNSA-N	294.851	4.709	30	40	CJEB	
C[C@](C/C(=N/O)C1CC1)(SCc1ccccc1)C1CC1	40166290	SJIWPIBCFBOLCV-FXBHHXAOSA-N	289.444	4.719	30	40	CJEB	
Clc1ccc(/N=C2\Nc3cccc4cccc2c34)cc1	1301039	WROJTNVPYDKKMN-UHFFFAOYSA-N	278.742	4.997	30	40	CJEB	
C=C(C)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1	6589763	CLKXQNNNVSALDM-UHFFFAOYSA-N	288.416	4.702	30	40	CJEB	
CCOc1ccc(/C=N/c2ccccc2C)cc1Cl	6963974	PTMMPQBRBWNOLW-WOJGMQOQSA-N	273.763	4.798	30	40	CJEB	
FC(F)Oc1ccc(/N=C/c2ccc3ncccc3c2)cc1	9439458	MCZYPMJGAOJCRV-SRZZPIQSSA-N	298.292	4.587	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(C(C)C)cc2)cc1	409052392	DNEWQIHCKMAXKC-OUKQBFOZSA-N	279.383	4.927	30	40	CJEB	
Cc1c(Cl)cccc1N/C=C/C(=O)c1ccc(F)cc1	4670343	LNKMYERGADURIG-MDZDMXLPSA-N	289.737	4.596	30	40	CJEB	
Cc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2)s1	6034336	BUNUQZWXHCIRQN-CAOOACKPSA-N	284.306	4.521	30	40	CJEB	
CCc1cc(C)n(Cc2ccc(Cl)c(Cl)c2)c1C#N	78405365	DZQXXAYQRHSFSA-UHFFFAOYSA-N	293.197	4.586	30	40	CJEB	
COc1ccc2ccccc2c1/C=C/C(=O)c1ccccc1	3953887	IUVAYOLBKVEQQG-OUKQBFOZSA-N	288.346	4.745	30	40	CJEB	in-vitro
COc1ccc(/C=C/C(=O)c2c(C)cc(C)cc2C)cc1	4031900	GICYCDYLWNGKTP-JXMROGBWSA-N	280.367	4.517	30	40	CJEB	biogenic
Cc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1C	32118410	BKYRGQICSWUVFF-MDZDMXLPSA-N	270.759	4.853	30	40	CJEB	
CCCCCCCn1c(CCC)nc2ccccc21	50861291	JAONBHUETQFHLU-UHFFFAOYSA-N	258.409	4.959	30	40	CJEB	
FC(F)(F)Oc1ccc(/N=C/c2ccc(Cl)cc2)cc1	164472	NURSSNBGZFHIPJ-DJKKODMXSA-N	299.679	4.989	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)o1	16975890	VYDJRWAUGOWOCA-GQCTYLIASA-N	281.138	4.791	30	40	CJEB	
Cc1cccc(N/C(S)=N\[C@@H](C)CCc2ccccc2)c1	8687739	ANUJUKKNOBTRLV-HNNXBMFYSA-N	298.455	4.714	30	40	CJEB	
CCCCCCCCC[C@H](CCCCC)C(N)=O	105406107	BHCBHGKVETXJPB-HNNXBMFYSA-N	255.446	4.809	30	40	CJEB	
Cc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1	4995437	BSUQWOLZGLZHCK-VOTSOKGWSA-N	297.741	4.686	30	40	CJEB	
Cc1ccc2nc(/C=C/c3ccc(C#N)cc3)ccc2c1	5127713	MSSXLFDDIMBGHX-VQHVLOKHSA-N	270.335	4.585	30	40	CJEB	
Cc1ccc(/C=C/C(=O)c2ccc(C)c(C)c2)cc1	6340765	MIZRWSKFPFQNQH-PKNBQFBNSA-N	250.341	4.508	30	40	CJEB	
O=C(/C=C\c1ccc(Cl)c(Cl)c1)c1ccc(O)cc1	33374194	DXRYJTYVYNBKKK-WAPJZHGLSA-N	293.149	4.595	30	40	CJEB	
CCCCCCCCNCc1ccc(SC)cc1	102561672	PKNJPDLGAXHHNH-UHFFFAOYSA-N	265.466	4.859	30	40	CJEB	
Cc1cccc(Oc2ccc(C(F)(F)F)cc2C#N)c1C	1404382	YJDYYKIZFXTUPP-UHFFFAOYSA-N	291.272	4.986	30	40	CJEB	
CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1O	6960096	VSHAPISHVSZUDZ-VCHYOVAHSA-N	289.762	4.503	30	40	CJEB	
c1ccc2sc(N/N=C3/CCCc4sccc43)nc2c1	32116741	ROPVJYGCCROUAI-BOPFTXTBSA-N	299.424	4.510	30	40	CJEB	
Cc1ccc(/N=C/c2ccc3ccccc3c2)c(O)c1	65101	XTEYRHOQKBJEMP-XDHOZWIPSA-N	261.324	4.604	30	40	CJEB	
O=C(/C=C/c1ccccc1)/C=C/c1ccc(Cl)s1	496075	VVMIXXIFGRLEMY-BLHCBFLLSA-N	274.772	4.697	30	40	CJEB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/Nc1nc3ccccc3s1)C2	4771202	DSUZRVNQKPGKQB-NRWCZATHSA-N	299.443	4.910	30	40	CJEB	
O=C1CCCCC/C1=C\Nc1cc(Cl)cc(Cl)c1	6505230	ZBPIJIYXSBTYQT-MDZDMXLPSA-N	284.186	4.822	30	40	CJEB	
CCc1ccc(/C=C/C(=O)c2ccc(C)cc2C)cc1	71977113	NJBJWANKJRVNPW-ZRDIBKRKSA-N	264.368	4.762	30	40	CJEB	
Cc1ccc(C(F)(F)C(F)(F)c2ccccc2C#N)cc1	5600100	SZYGEDVWCKAIHZ-UHFFFAOYSA-N	293.263	4.751	30	40	CJEB	
CCCCCCCOC(=O)c1ccc(C(C)C)cc1	1570937	NOUPFAHYTGCTCA-UHFFFAOYSA-N	262.393	4.937	30	40	CJEB	
Cc1ccsc1/C=N/c1ccc(OC(F)(F)F)cc1	3241644	GQOJWNYHEVKKAD-CAOOACKPSA-N	285.290	4.706	30	40	CJEB	
Cc1ccc(/C=C/C(=O)c2ccc(C)c(C)c2)s1	7743387	FXZSNBPDODLDSZ-CMDGGOBGSA-N	256.370	4.569	30	40	CJEB	
C1C[C@H]2[C@H]3C/C(=N\N=C4/C[C@H]5C[C@H]4[C@@H]4CCC[C@H]54)[C@@H](C3)[C@@H]2C1	257345771	IPMPDKGHTLRJQQ-WFBCDDKQSA-N	296.458	4.696	30	40	CJEB	
CCC(=O)/C=C/C=C\C/C=C\CCCCCCCC(=O)O	604381430	UDNFCQRCBRMBQF-CGLYFWTESA-N	292.419	4.840	30	40	CJEB	biogenic,in-vitro
Cc1ccc(/N=C/c2c(O)cc(C)c(Cl)c2C)cc1	226460	ODNWJWFFKJVPKH-GIJQJNRQSA-N	273.763	4.721	30	40	CJEB	
CCCCCCCCN(C)/N=N/c1ccccc1C(=O)O	1702175	YFEJLDIRNFLSKU-ISLYRVAYSA-N	291.395	4.676	30	40	CJEB	
CC(C)CCCCCCCCCCOC(=O)CS	5138263	HYBIDFUUNHAJDS-UHFFFAOYSA-N	274.470	4.626	30	40	CJEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(C)c(Cl)c1	95631625	CZSXWJVKFQXIIC-RDJZCZTQSA-N	278.823	4.577	30	40	CJEB	
CSC(/C=C/c1ccccc1)=N/c1ccccc1	104204368	KGDXVHCSIVRCDZ-CANNQBONSA-N	253.370	4.793	30	40	CJEB	
C1C[C@H]2[C@@H]3C/C(=N\N=C4/C[C@H]5C[C@H]4[C@H]4CCC[C@@H]45)[C@@H](C3)[C@@H]2C1	104970153	IPMPDKGHTLRJQQ-IVZWEXRTSA-N	296.458	4.696	30	40	CJEB	
C/C(=N\NCc1c(Cl)cccc1Cl)c1ccccc1	13586046	DAXXMOCJOAMWAU-YBFXNURJSA-N	293.197	4.507	30	40	CJEB	
CCCCCCCCOc1c(N)cccc1Cl	100473629	QQLBSRWRLFLLLA-UHFFFAOYSA-N	255.789	4.662	30	40	CJEB	
N#Cc1cc(-c2ccccc2)oc1/N=C/c1cccs1	100914388	YOYHWBOAHVOISV-WOJGMQOQSA-N	278.336	4.630	30	40	CJEB	
COc1ccc(/N=C/c2ccc3ccccc3c2)cc1	65681	ZCTBQLMUVMWHPR-CPNJWEJPSA-N	261.324	4.599	30	40	CJEB	
Fc1ccc(/N=C(\S)Nc2cccc(Cl)c2)cc1	8830187	ICJNFEMTSFWIKI-UHFFFAOYSA-N	280.755	4.509	30	40	CJEB	
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1N	155665	SCNVPMWFNDBBQS-ZDUSSCGKSA-N	291.181	4.540	30	40	CJEB	
CCc1ccc(/C(C)=N\Nc2nc3ccccc3s2)cc1	408737668	UIDRDGURCJVBFV-UNOMPAQXSA-N	295.411	4.695	30	40	CJEB	
c1ccc(/N=C2\NC3(CCCCC3)Cc3ccccc32)cc1	1024424	UJZIEXWRXYSZES-UHFFFAOYSA-N	290.410	4.614	30	40	CJEB	
CSc1ccc(/C=C2/CCc3ccccc3C2=O)cc1	12368658	GLUPCBJANWQOAQ-QINSGFPZSA-N	280.392	4.621	30	40	CJEB	
CCCCCn1c(C#N)cc(N)c1Oc1ccc(C)c(C)c1	225885635	AOUBOFJGHJTMDQ-UHFFFAOYSA-N	297.402	4.541	30	40	CJEB	
C=CCn1c([C@@H](CC)Oc2ccccc2)nc2ccccc21	7343634	NIJJZTBNLCQRMJ-GOSISDBHSA-N	292.382	4.752	30	40	CJEB	
Cc1sc(/N=C/c2ccccc2Cl)c(C#N)c1C	12377641	ROIQGUXUGWPCPL-CAOOACKPSA-N	274.776	4.641	30	40	CJEB	
CC(C)(C)c1ccc(OCCC#N)c(C(C)(C)C)c1	21009734	REHMHKBXKSFACE-UHFFFAOYSA-N	259.393	4.574	30	40	CJEB	in-vitro
C=CCSc1nc2c(c([C@H]3CC=CCC3)c1C#N)CCC2	3894105	NQYSNYAVVUPZLS-ZDUSSCGKSA-N	296.439	4.544	30	40	CJEB	
C#CCOc1ccc(CNc2ccc(CC)cc2)cc1Cl	409109300	BFIQPOGMIUVXNX-UHFFFAOYSA-N	299.801	4.527	30	40	CJEB	
CC(C)c1ccc(/N=C/c2cc(Cl)ccc2O)cc1	40477005	HTJWKOXMXAOVJP-VCHYOVAHSA-N	273.763	4.920	30	40	CJEB	
CCCCCCCCCCCC(=O)NCC(C)C	104254038	KJXSXHGTHSJJMJ-UHFFFAOYSA-N	255.446	4.680	30	40	CJEB	
CC[C@@H](C)c1ccc(-c2c(C)sc(N)c2C#N)cc1	2584871	JTLRHJQWMVNWFI-SNVBAGLBSA-N	270.401	4.691	30	40	CJEB	
Cc1cccc(/C=N/c2oc(-c3ccccc3)cc2C#N)c1	100914371	WTRNSAXDOZBCSY-FYJGNVAPSA-N	286.334	4.877	30	40	CJEB	
CCCC#C[C@H]1CON(c2ccccc2)[C@H]1c1ccccc1	248147338	ABRRZHZZKZJCQP-ICSRJNTNSA-N	291.394	4.599	30	40	CJEB	
N#Cc1ccccc1-c1ccc(/C=C/C(=O)c2ccccc2)o1	408624480	UPIDGGODFNDQNU-ZRDIBKRKSA-N	299.329	4.714	30	40	CJEB	
Cc1ccc(C)c(/N=C\c2ccc(N3CCCC3)cc2)c1	408959635	CHAAISVRQJEMJG-ZHZULCJRSA-N	278.399	4.654	30	40	CJEB	
CC(C)(C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1	17120330	STNYEQSXKXKGCA-ALCCZGGFSA-N	257.160	4.622	30	40	CJEB	
CC/C(C)=N\Nc1nc2cc(C(F)(F)F)ccc2s1	57327569	PSUREHBQNVFATO-IDUWFGFVSA-N	287.310	4.513	30	40	CJEB	
CCCCCCCCSc1nc(O)cc(C2CC2)n1	2087087325	HOTUDJOGXKEPDJ-UHFFFAOYSA-N	280.437	4.512	30	40	CJEB	
CCCCCCCCCCCC(=O)NCCCC	59894762	NTHVNXBUGUHNAH-UHFFFAOYSA-N	255.446	4.824	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2sccc2C)c(C)c1	71977103	XAUJEWZDZJTWPO-VOTSOKGWSA-N	256.370	4.569	30	40	CJEB	
CCCCCCCCC(=N/O)/C(=N\O)c1ccc(C)cc1	100934047	SGARMSAMQNNUMH-YGGBKCGDSA-N	290.407	4.754	30	40	CJEB	
CCCCN1c2cc(C)c(C#N)cc2C(C)=CC1(C)C	223791976	OXCZZHHXSOBBBJ-UHFFFAOYSA-N	268.404	4.669	30	40	CJEB	
Cc1ccccc1/N=C\c1cccn1-c1ccccc1	408848142	QDMYYPNZWFPEJZ-RGEXLXHISA-N	260.340	4.536	30	40	CJEB	
CCn1c(C)cc(/C=N/c2ccc(C)c(Cl)c2)c1C	409094377	DKSKNVKGCMKGNU-VCHYOVAHSA-N	274.795	4.837	30	40	CJEB	
CC(=O)/C=C\c1ccccc1Oc1ccc(Cl)c(F)c1	12351479	JODCITOIRNBODB-SREVYHEPSA-N	290.721	4.874	30	40	CJEB	
CC[C@@H]1CCc2c(c(-c3ccccc3)[nH]c(=S)c2C#N)C1	170622675	ZQKOXUPZYHJIOS-GFCCVEGCSA-N	294.423	4.798	30	40	CJEB	
CCCCCCCC[N+](C)(C)[B-](Cl)(Cl)Cl	210407629	FXWXWPYCGVUYAA-UHFFFAOYSA-N	274.472	4.575	30	40	CJEB	
CC(C)N1c2cc(Cl)c(C#N)cc2[C@@H](C)CC1(C)C	223775839	KBJPICHGXUZFSO-NSHDSACASA-N	276.811	4.712	30	40	CJEB	
C#CCOc1ccc(Cl)cc1CNc1ccc(C)c(C)c1	409121402	ZKBZWJXVZSYPJK-UHFFFAOYSA-N	299.801	4.581	30	40	CJEB	
CC(C)(C)c1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1	6787253	VANNUPYUGHUAHG-AWNIVKPZSA-N	280.367	4.586	30	40	CJEB	
CCCCCCCCCCN[C@@H](C=NO)c1ccccc1	254380826	KWEATCWTMKTFMX-SFHVURJKSA-N	290.451	4.918	30	40	CJEB	
CCc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1	409062005	LOXZYBJAUHOIFS-VAWYXSNFSA-N	285.774	4.711	30	40	CJEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1ccc(Cl)cc1	4924070	MPZJHHOHSQVTGT-VCHYOVAHSA-N	283.762	4.576	30	40	CJEB	
O=C1/C(=C\c2ccc(F)cc2)CC/C1=C\c1ccc(F)cc1	12368750	CKZMWJORQGFJMR-UKVBVZPVSA-N	296.316	4.795	30	40	CJEB	
C=CCCC(=O)c1ccc(C(F)(F)F)cc1Cl	575361507	MNNXIEVTHKCVLP-UHFFFAOYSA-N	262.658	4.508	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1ccc(Cl)cc1Cl	5722631	MAHZJRXLVQTYEA-RMKNXTFCSA-N	277.150	4.890	30	40	CJEB	
Oc1ccc2oc3c(c2c1/C=N/c1ccccc1)CCCC3	16451123	WJNAZIZJBFBBDD-UDWIEESQSA-N	291.350	4.768	30	40	CJEB	
CCCCCCCCC(=O)O[C@@H](C)CC[C@@H]1CCCO1	104053426	HNZPKADNHHKFSU-HOTGVXAUSA-N	284.440	4.628	30	40	CJEB	
Fc1ccccc1/N=C/CC/C=N/c1ccccc1F	4859438	WHFPMQMNJRFCHZ-AYKLPDECSA-N	272.298	4.850	30	40	CJEB	
CCCC12CCC(c3ccc(C#N)cc3)(CC1)CC2	3108527	BDSQKQXXRXVOOA-UHFFFAOYSA-N	253.389	4.950	30	40	CJEB	
C=C[C@H]1C[C@H]2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	4558753	VHHRQFQTXAZYFB-YSEFQWNVSA-N	293.410	4.507	30	40	CJEB	
CCCCCCCCCC(=O)N1CCCC[C@H]1CC	104158126	OZTPVECXKKSXAC-MRXNPFEDSA-N	267.457	4.918	30	40	CJEB	
CCCCCCCCCCC#CC#CCCCC(=O)O	2567251	VTTZLZZKHKSOGQ-UHFFFAOYSA-N	276.420	4.779	30	40	CJEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cc(C)cc(C)c1)C2	4185579	AVBOROZERHAJMZ-KXBFYZLASA-N	283.415	4.624	30	40	CJEB	
O=C(/C(Cl)=C/c1ccc(Cl)cc1)c1ccccc1	8615672	BCHMIMLGVMDDFF-UVTDQMKNSA-N	277.150	4.803	30	40	CJEB	
C/C(=N/Nc1nc2ccccc2s1)c1cc(C)ccc1C	38367010	RDYCNTQEJDRLKV-UYRXBGFRSA-N	295.411	4.749	30	40	CJEB	
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC)cc1O	95098846	YURJBXYTSFIOOT-LSDHHAIUSA-N	272.388	4.676	30	40	CJEB	biogenic,in-vitro
CCCCCCCCCCCCOCCC(N)=S	100645716	SIKJVHRDYVNDEQ-UHFFFAOYSA-N	273.486	4.600	30	40	CJEB	
Cc1ccc(N/N=C/c2ccc(Cl)c(Cl)c2)cc1	4925468	ZEECLQNDTUHAGA-RQZCQDPDSA-N	279.170	4.748	30	40	CJEB	
Cc1ccccc1N/C(S)=N\[C@H](C)CCc1ccccc1	8687732	XLBYFNHQKBQFHL-OAHLLOKOSA-N	298.455	4.714	30	40	CJEB	
CCCCCCCCC[C@@H]1OCC(C)(C)[C@H](C)O1	104361259	ASAZCBKJKQLHIR-LSDHHAIUSA-N	256.430	4.915	30	40	CJEB	
Cc1c(/N=C/c2ccc(C(C)C)cc2)cccc1[N+](=O)[O-]	561326	RPQCVJHPZUAQID-WOJGMQOQSA-N	282.343	4.777	30	40	CJEB	
Cc1ccc(C2=CC(=O)C[C@@H](c3ccccc3)C2)cc1	1469181	VQPFWPUXKMUYBU-KRWDZBQOSA-N	262.352	4.525	30	40	CJEB	
C=C(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C#N	6186046	NZWZHRATYXDBJK-SLFFLAALSA-N	293.410	4.894	30	40	CJEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N\c2ccccc2Cl)c1	100479859	WZZSRDGSHLLLSH-PXNMLYILSA-N	295.125	4.652	30	40	CJEB	
Cc1cc(N/C=C2\C[C@@H](C(C)(C)C)CCC2=O)ccc1F	33666636	QHVARNBMAXMERZ-CMPYXILNSA-N	289.394	4.845	30	40	CJEB	
CCOc1cccc(/C=N\c2cc(Cl)ccc2C)c1	409214860	ZKMWTSZREJRDNG-WQRHYEAKSA-N	273.763	4.798	30	40	CJEB	
C=CCOc1ccc(Cl)cc1/C=N/c1ccccc1C	8570844	WPVZJPAUOQERSQ-XDHOZWIPSA-N	285.774	4.964	30	40	CJEB	
COc1ccc(/C=N/c2ccc(C)c(C)c2)cc1Cl	409216451	LGBSEUHKWSGZLJ-VCHYOVAHSA-N	273.763	4.716	30	40	CJEB	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc2ccccc2c1	587546	MIQJPZDQBZTBDO-XDHOZWIPSA-N	290.322	4.807	30	40	CJEB	
C/C(=N\c1cccc(Cl)c1)c1cc2ccccc2oc1=O	13407019	CSJQAYQUTLCZSP-YBFXNURJSA-N	297.741	4.587	30	40	CJEB	
C=CCNc1nc(-c2ccc(OC)c3ccccc23)cs1	3338736	OJLLVIPUGPNHBJ-UHFFFAOYSA-N	296.395	4.570	30	40	CJEB	
Cc1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)cc1	4923600	AXXAVHCCQPUYIW-RQZCQDPDSA-N	279.170	4.748	30	40	CJEB	
CSc1ccc(/N=C/C=C/c2ccccc2)cc1	16980048	NOPRFMXZPWEAIX-WUSSVBECSA-N	253.370	4.824	30	40	CJEB	
Oc1ccc(Cl)cc1/C=N/c1ccccc1C(F)(F)F	100037471	UYZYURJVDJKVKO-UFWORHAWSA-N	299.679	4.815	30	40	CJEB	
CCCCCCCCCCCC(=O)N1CCCCC1	100302430	FGQSEPCQVURWHV-UHFFFAOYSA-N	267.457	4.920	30	40	CJEB	
CCCC[C@H](CC)C(=NO)[C@H](O)[C@@H](CC)CCCC	256162695	SLCANKHLTWZHRV-OFQRWUPVSA-N	271.445	4.610	30	40	CJEB	
C=CCOc1ccc(Cl)cc1CNc1ccc(C)cc1	6332103	HJAGFFXGFZAOBL-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
C[C@H]1C/C(=N\Nc2ccc(C(F)(F)F)cn2)CC(C)(C)C1	7008874	PRBOZNQMEORION-WBWSGGQMSA-N	299.340	4.715	30	40	CJEB	
N#Cc1c(/N=C\c2ccccc2Cl)sc2c1CCC2	104160312	XSLKZOBOQKJJAW-NVMNQCDNSA-N	286.787	4.512	30	40	CJEB	
COc1ccc(/C=N/c2cccc(C)c2)c2ccccc12	65163	HHGWQEHNHCQBTI-DEDYPNTBSA-N	275.351	4.907	30	40	CJEB	
COc1cccc(/C=C/C(=O)/C=C/C=C\c2ccccc2)c1	5640521	MEUQJGNPLMXOPR-MBGSYRQWSA-N	290.362	4.547	30	40	CJEB	
O=C(/C=C/c1cccc(Cl)c1)c1cccc(Cl)c1	71977003	DLOUSFCJLZEVQJ-BQYQJAHWSA-N	277.150	4.890	30	40	CJEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(C)c(F)c2)c1	44844578	RGGVAIZVUVGSRD-CMDGGOBGSA-N	283.346	4.559	30	40	CJEB	
N#Cc1cc(Cl)nc(Oc2cc(Cl)cc(Cl)c2)c1	4289311	BSSNRWIZOKSHLR-UHFFFAOYSA-N	299.544	4.706	30	40	CJEB	
Cc1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1	5330744	QBOMVVSBRVFHGD-BUHFOSPRSA-N	287.362	4.957	30	40	CJEB	
Cc1cccc(/C=N/c2ccc3ccccc3c2)c1O	6504498	DHVULLTYMUNQBP-XDHOZWIPSA-N	261.324	4.604	30	40	CJEB	
O=C(/C=C/c1ccc(F)c(F)c1)c1cc2ccccc2o1	7744957	MDZJAYXOELHIFW-SOFGYWHQSA-N	284.261	4.607	30	40	CJEB	
COC1=Cc2cccc3ccc(-c4ccccc4)c(c23)C1=O	14504310	NXRGWQRQXPUQSX-UHFFFAOYSA-N	286.330	4.690	30	40	CJEB	endogenous,in-man
O=C(/C=C/C=C/c1ccc(Cl)cc1)c1cccs1	51330165	JKBXVODAOSFKQQ-GRSRPBPQSA-N	274.772	4.854	30	40	CJEB	
CCCCCCCCCc1cc(=O)c2ccccc2n1C	67903300	XIGBBPQAXHSVSN-UHFFFAOYSA-N	285.431	4.832	30	40	CJEB	endogenous,in-man
CCOc1ccc(C(=O)/C=C/c2ccc(CC)cc2)cc1	71977039	LCCGFIBKEYROFF-NTEUORMPSA-N	280.367	4.544	30	40	CJEB	
O=C1/C(=C/Nc2cccc(Cl)c2)Sc2ccccc21	100404415	LZMOOHFHZGBUIN-ZROIWOOFSA-N	287.771	4.582	30	40	CJEB	
Oc1ccc(/C=N\c2ccc3c(c2)Cc2ccccc2-3)cc1	104180836	UVBVKONKAFPEAL-BKUYFWCQSA-N	285.346	4.714	30	40	CJEB	
CN(C)CC[C@@](C#N)(CCC1CCCCC1)c1ccccc1	6437090	BIDPGGQVPUKLMB-HXUWFJFHSA-N	298.474	4.760	30	40	CJEB	
C(=N/N(c1ccccc1)c1ccccc1)\c1cccs1	16487973	QIOIMKMZPPBYCP-NBVRZTHBSA-N	278.380	4.920	30	40	CJEB	
O=C1c2ccccc2-c2ccc(/N=C/c3cccs3)cc21	22246408	HBSYVOMOOJGVET-YBFXNURJSA-N	289.359	4.710	30	40	CJEB	
COc1ccc(/N=C\c2ccc(-c3ccccc3)o2)cc1	100349800	LOFNWALEXHZUGO-UYRXBGFRSA-N	277.323	4.706	30	40	CJEB	
O[C@H](/C(=N\c1ccccc1)c1ccccc1)c1ccccc1	100499157	ZHTOXPUFUPXHPZ-LCPUNJGISA-N	287.362	4.541	30	40	CJEB	
Cc1ccsc1/C=N/c1ccccc1N1CCCCC1	3238754	AETRCLANVOSPSN-QGOAFFKASA-N	284.428	4.797	30	40	CJEB	
C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2S	5298974	BXHVPEXIOIUONM-KFGODFMUSA-N	288.456	4.547	30	40	CJEB	
CC[C@@H](C)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1	408965268	VDJPKKZRWAMHTP-MBNTZHJCSA-N	298.342	4.565	30	40	CJEB	
CCCCCCCOc1ccc(Br)cc1	2555764	DSCVEUSJTAFLBF-UHFFFAOYSA-N	271.198	4.798	30	40	CJEB	
CCC(C)(C)C1CCC(=NNc2nc3ccccc3[nH]2)CC1	4864344	SKFNQKMRLQLJNG-UHFFFAOYSA-N	298.434	4.957	30	40	CJEB	
CCc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1	5257087	QSNCQPIFXCVWOP-KPKJPENVSA-N	270.759	4.799	30	40	CJEB	
CC[C@@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O	5907527	CXFPLZAGEXNROP-MBNTZHJCSA-N	298.342	4.565	30	40	CJEB	
CCn1cccc1/C=N\c1ccc(-n2c(C)ccc2C)cc1	408933176	IDHHMLZJPJKVON-ZHZULCJRSA-N	291.398	4.666	30	40	CJEB	
CCCCCCCCCCC(=O)Nc1cccnc1	8452138	VJEYRDQHPUNPQE-UHFFFAOYSA-N	262.397	4.551	30	40	CJEB	
Cc1c(/C=N/c2ccc(Cl)cc2O)c2ccccc2n1C	59248867	TUBPFVQYSMSJCU-VXLYETTFSA-N	298.773	4.596	30	40	CJEB	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(C)=O	15121431	GWLGWWOKIBLQJF-YGUYEABBSA-N	260.421	4.930	30	40	CJEB	biogenic
C[C@@H](/N=C\c1ccc2ccccc2c1O)c1ccccc1	107136917	QWMLVIYPSOCADA-KELUXRKGSA-N	275.351	4.726	30	40	CJEB	
CCCCCC[C@](C)(O)C#Cc1ccc(Cl)c(C)c1	95631696	LTKSBAGCYDRZHR-KRWDZBQOSA-N	278.823	4.721	30	40	CJEB	
CCCCCCCCCCC#CC(C)(C)N(C)C	3055702	RVOUAKKIFJLEBB-UHFFFAOYSA-N	251.458	4.861	30	40	CJEB	
Cc1cccc(/N=C/c2ccc(Br)cc2)c1	3160570	GCDDMUWYNDIFTO-MHWRWJLKSA-N	274.161	4.508	30	40	CJEB	
CC[C@@H](C)c1ccccc1N/C(S)=N/c1cccnc1	13879162	ZMGLWPSFBYEYJA-GFCCVEGCSA-N	285.416	4.625	30	40	CJEB	
CCCCCCCCCCCCN1C[C@H](C)OC1=O	68564804	UPQSLAFCPABUPC-HNNXBMFYSA-N	269.429	4.748	30	40	CJEB	
Cc1ccccc1C(=O)/C=C/c1ccccc1Cl	71977129	JIWIEFAVWOKYOG-ZHACJKMWSA-N	256.732	4.545	30	40	CJEB	
CC(=O)CCCCCCCCCC[C@@H]1CC[C@H]2O[C@H]12	104379914	FBEZZTRTZDTXMV-BRWVUGGUSA-N	266.425	4.654	30	40	CJEB	
Cc1cccc(N=Cc2ccc3ccccc3c2O)c1	260840542	BQXWUTYKNUAOLX-UHFFFAOYSA-N	261.324	4.604	30	40	CJEB	
Fc1ccc2nc(/N=C/c3ccccc3)sc2c1Cl	100417407	LCLAEVFCAPQNNV-CAOOACKPSA-N	290.750	4.839	30	40	CJEB	
CCOc1ccc(/N=C2\Nc3cccc4cccc2c34)cc1	1301125	PXGVAAPLQHOEBJ-UHFFFAOYSA-N	288.350	4.742	30	40	CJEB	
CCCCCCCCOc1cc(C)c(C(=O)O)cc1C	68569054	FHMNGHGROYTAGD-UHFFFAOYSA-N	278.392	4.741	30	40	CJEB	
O=C(/C=C\c1cccc2ccccc12)c1ccccc1	4791993	DUXOKTVNGKSFTK-YPKPFQOOSA-N	258.320	4.736	30	40	CJEB	
C#CCOc1ccc(CNc2ccccc2CC)cc1Cl	409109923	NZFQFMDSVMZDNT-UHFFFAOYSA-N	299.801	4.527	30	40	CJEB	
C=CCSc1ccccc1NC(=O)/C=C/c1ccc(C)o1	12973415	QFOJQSWFSXITBA-ZHACJKMWSA-N	299.395	4.518	30	40	CJEB	
Oc1ccc2ccccc2c1/C=N/Nc1ccccc1Cl	6566190	XZXWYGBNCVCGGX-YBFXNURJSA-N	296.757	4.645	30	40	CJEB	
CC1(C)OC(=C/C=N/c2cccc3ccccc23)OC1(C)C	13552322	HCUOVUAUWGRZSR-DEDYPNTBSA-N	295.382	4.988	30	40	CJEB	
C=CCOc1cccc(/C=N\c2ccc(CC)cc2)c1	409210782	LDSFFSGYLFEUJL-RGEXLXHISA-N	265.356	4.564	30	40	CJEB	
CC1(C)CC(=O)C=C(Nc2ccc3ccccc3c2)C1	320138	YCONWRLKRQZIOB-UHFFFAOYSA-N	265.356	4.525	30	40	CJEB	
CCCCCCC[C@@H](C)Oc1ccc(C=O)cc1OC	1792799	JLFJSMPCMXOZNS-CQSZACIVSA-N	278.392	4.636	30	40	CJEB	
O=C1C=C(c2ccc(Cl)cc2)C[C@@H](c2ccccc2)C1	1469184	HRIFKFVIOSLHQP-OAHLLOKOSA-N	282.770	4.870	30	40	CJEB	
O/N=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1	70461241	VQEBCDMUBZOTSB-PJQLUOCWSA-N	290.533	4.715	30	40	CJEB	
N#Cc1ccc2c(ccn2Cc2cccc3ccccc23)c1	216945583	DSARCAOYIJQAFR-UHFFFAOYSA-N	282.346	4.714	30	40	CJEB	
Cc1cc(/C=N/c2cccnc2)c(C)n1C1CCCCC1	408742761	YCZKNABCPCSCJE-UDWIEESQSA-N	281.403	4.756	30	40	CJEB	
Cc1ccc(/N=C/c2cccs2)c(Br)c1	17060437	BVWGZTIKKCSXOE-RIYZIHGNSA-N	280.190	4.570	30	40	CJEB	
C=CCOc1ccc(Cl)cc1CNc1ccc(F)cc1	6295862	GLSZLTFAABUZLO-UHFFFAOYSA-N	291.753	4.656	30	40	CJEB	
CCCCCCCCC(=O)OCCCC[C@@H]1CCCO1	100297802	JIJLLVOXMIJRDL-MRXNPFEDSA-N	284.440	4.630	30	40	CJEB	
CCCCCCCCC(=O)c1ccc(C2OCCO2)s1	100322063	DKWWPQIWGULMLP-UHFFFAOYSA-N	296.432	4.727	30	40	CJEB	
Fc1ccc(NN=C2c3ccccc3-c3ccccc32)cc1	5019973	RLAHPZGCJREQQW-UHFFFAOYSA-N	288.325	4.671	30	40	CJEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](C#N)CC[C@]34C)[C@@H]1CCC2=O	118915111	UUPROOABQTVHJK-OEUDTILKSA-N	299.458	4.738	30	40	CJEB	
C=CCCCCCCCCc1n[nH]c(SCC=C)n1	6780727	CMKGCIHUDXJZQJ-UHFFFAOYSA-N	279.453	4.542	30	40	CJEB	
O=C(/C=C/c1ccco1)c1cc(F)c(Cl)cc1Cl	17197916	UJMPMBRVEDWYHI-ONEGZZNKSA-N	285.101	4.622	30	40	CJEB	
Oc1ccc(/C=N/c2ccc3c(c2)Cc2ccccc2-3)cc1	18066868	UVBVKONKAFPEAL-FYJGNVAPSA-N	285.346	4.714	30	40	CJEB	
C/C=C(C)\C(=N\c1ccc(Cl)c(Cl)c1)N(C)C	104364730	WANSQMUKDVJCHC-ZHAZSIBBSA-N	271.191	4.551	30	40	CJEB	
C#CCOc1ccc(CNc2ccc(C)c(C)c2)cc1Cl	409116344	IUTQLRRWOCVIRW-UHFFFAOYSA-N	299.801	4.581	30	40	CJEB	
O=[N+]([O-])c1cc(/N=C/c2ccc(Cl)cc2)ccc1Cl	221565	WLPATGAQQKTFFF-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
Clc1ccc(/C=N\c2cccc3ncccc23)cc1	411415	IPMHHSWTJSTNGE-ODLFYWEKSA-N	266.731	4.639	30	40	CJEB	
Clc1ccc(CO/N=C2\CCCc3ccccc32)cc1	1396240	RDMQGHDABUOWOL-HTXNQAPBSA-N	285.774	4.597	30	40	CJEB	
Cc1ccc(N/N=C/c2c(O)ccc3ccccc23)c(C)c1	4920057	WJVZQOFJMRQCJU-UDWIEESQSA-N	290.366	4.608	30	40	CJEB	
C#Cc1cc(C#C)c2ccc3c(C#C)cc(C#C)c4ccc1c2c43	90628052	KSGRPWUUBFXSMB-UHFFFAOYSA-N	298.344	4.509	30	40	CJEB	
CC1(C)OC(C)(C)/C(=C\c2c(Cl)cccc2Cl)C1=O	5823497	OQSPICKVUKFYHJ-NTMALXAHSA-N	299.197	4.533	30	40	CJEB	
O=C1CCC/C1=C/Nc1ccc(Oc2ccccc2)cc1	12628889	GSQOXSHKCVHGDM-YPKPFQOOSA-N	279.339	4.528	30	40	CJEB	
CSc1ccc(N/C=C/C(=O)c2ccc(C)c(C)c2)cc1	44844278	OWGDZNLVZMOMER-ZHACJKMWSA-N	297.423	4.834	30	40	CJEB	
CCc1ccc(/C=C2/CSc3ccc(F)cc3C2=O)cc1	96765594	NRPOILZRENIPBV-ZROIWOOFSA-N	298.382	4.760	30	40	CJEB	
CSc1nc(-c2ccc(Cl)cc2Cl)ccc1C#N	6248174	HVEZXQRRCIUVFU-UHFFFAOYSA-N	295.194	4.649	30	40	CJEB	
c1ccc([C@H]2OC2(c2ccccc2)c2ccccc2)cc1	5124452	LJYNYLMLKGMXCC-LJQANCHMSA-N	272.347	4.702	30	40	CJEB	
CC1=C/C(=N/N=C(c2ccccc2)c2ccccc2)CC1	35154959	VFWXMQCIYSZJHQ-CZIZESTLSA-N	274.367	4.620	30	40	CJEB	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/c3ccccc3)o2)c1	358065	ZEFHDUFNMXUULL-LDADJPATSA-N	292.294	4.605	30	40	CJEB	
COc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1	566859	FDCDCOWIYBPVKZ-RQZCQDPDSA-N	280.154	4.753	30	40	CJEB	
CCCC[C@H](CC)[C@H](O)C#Cc1cc(C)c(C)cc1C	95633867	RCRRMBCTXJJDAN-PKOBYXMFSA-N	272.432	4.541	30	40	CJEB	
Cc1cccc(N=Cc2ccc3ccccc3c2O)c1C	260840612	MQZUWBPJKGVXCD-UHFFFAOYSA-N	275.351	4.913	30	40	CJEB	
CCCCc1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1	59138144	ZXYVINKDLHNHDW-HMMYKYKNSA-N	296.414	4.973	30	40	CJEB	
CCCCCC[C@](C)(O)C#Cc1ccc(C)c(Cl)c1	95631645	FNZNZKCCHJCXTA-KRWDZBQOSA-N	278.823	4.721	30	40	CJEB	
Cc1cccc(C)c1N=Cc1ccc2ccccc2c1O	260840658	VOJFAZWCVDHHOS-UHFFFAOYSA-N	275.351	4.913	30	40	CJEB	
O=[N+]([O-])c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1	297769	BLQUYIHAYMHJRX-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
CC1=C/C(=N\Nc2nc(Cl)c(Cl)cc2Cl)CC1	5937819	UEHBEMHABSVSCJ-APSNUPSMSA-N	290.581	4.550	30	40	CJEB	
O=C(/C=C/Nc1cc(Cl)ccc1Cl)c1ccccc1	17087099	YJYXHWSSRAHHPC-CMDGGOBGSA-N	292.165	4.802	30	40	CJEB	
Oc1ccccc1/N=C\c1cccn1-c1ccc(Cl)cc1	408855004	LQYJIFUTQFGOSJ-UNOMPAQXSA-N	296.757	4.587	30	40	CJEB	
O/N=C1\CCCCCC[C@H]1SC1CCCCC1	6613448	SHAVGMFALXYJKX-SXWSKBOKSA-N	255.427	4.605	30	40	CJEB	
COc1ccc(C(=O)/C=C\c2ccc(C(C)C)cc2)cc1	16954457	RIBGEHPYSFDRPI-MLPAPPSSSA-N	280.367	4.715	30	40	CJEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1cccc2ccccc12	103752160	LFSDVIXIRVTIEW-XDHOZWIPSA-N	290.322	4.807	30	40	CJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/NCc2ccc(C)cc2)C1	408562799	CLROLBDXMVTLAX-UMADGWCESA-N	299.458	4.774	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(-c3ccc(C#N)cc3)o2)cc1	409022232	KHMQHZYWQNNUGM-FYJGNVAPSA-N	286.334	4.877	30	40	CJEB	
CCCCCCCC(=O)Nc1nc2ccccc2s1	2086029	SIOHDBOTZCRPSA-UHFFFAOYSA-N	276.405	4.595	30	40	CJEB	
Cc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)o1	4183093	BCEYYNHCPQJNKB-XSFVSMFZSA-N	290.366	4.629	30	40	CJEB	
CCOc1ccccc1/C=C/C(=O)c1ccccc1Cl	58732738	ZZOQYVZHFIRYRZ-VAWYXSNFSA-N	286.758	4.635	30	40	CJEB	
CCCCCCCCOc1ccc(Cl)cc1N	100472163	XNLVXNYJMPOKJA-UHFFFAOYSA-N	255.789	4.662	30	40	CJEB	
C=C(CC(F)(F)C(F)F)OC(=C)CC(F)(F)C(F)F	100499710	YNNRDMLIGWEIFA-UHFFFAOYSA-N	298.173	4.611	30	40	CJEB	
CCCCCCCCCn1c(C=O)nc2ccccc21	100757145	IVVBNQJMWXVGBM-UHFFFAOYSA-N	272.392	4.599	30	40	CJEB	
O=C1/C(=C\c2ccccc2)CC/C1=C/c1ccccc1	1024607	CVTOCKKPVXJIJK-JTFWXBGUSA-N	260.336	4.517	30	40	CJEB	
C#CCOc1ccc2ccccc2c1/C=N/c1ccc(C)cc1	8371722	QSDZCMLMSCEYFY-PXLXIMEGSA-N	299.373	4.911	30	40	CJEB	
CSc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1	17197951	VCRBUFLEZZCUGO-BJMVGYQFSA-N	288.799	4.958	30	40	CJEB	
Clc1ccc(/N=C/c2ccccc2Cl)cc1	16998662	PRMCHDFWRMALCQ-CXUHLZMHSA-N	250.128	4.744	30	40	CJEB	
COc1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1	101670289	IENOOEUXSAPWPN-WOJGMQOQSA-N	294.379	4.569	30	40	CJEB	
C=CCOc1ccc(Cl)cc1CNc1ccccc1	409110386	VPBJYTGHQAKTLI-UHFFFAOYSA-N	273.763	4.517	30	40	CJEB	
CCCCCCCCC[C@H]1OCC(C)(C)[C@H](C)O1	1674913	ASAZCBKJKQLHIR-GJZGRUSLSA-N	256.430	4.915	30	40	CJEB	
CCCCCCCCOc1ccc2c(C)cc(=O)oc2c1	2180700	BHGSJMVPQHCQDX-UHFFFAOYSA-N	288.387	4.841	30	40	CJEB	
Cc1ccc(C)c(/N=C/c2ccc3ccccc3c2O)c1	32101649	IKHWSWIKKUXCQN-UDWIEESQSA-N	275.351	4.913	30	40	CJEB	
CCc1ccc(/C=C2/Sc3ccccc3C2=O)cc1	5341549	UOMPXNHLOOXNNI-LFIBNONCSA-N	266.365	4.579	30	40	CJEB	
C=C(Br)Cc1ccc(Oc2ccccc2)cc1	43208778	CEJDBRQLOGLXKT-UHFFFAOYSA-N	289.172	4.930	30	40	CJEB	
CCCCCCCCCCC[C@@H](CCN(C)C)OC(C)=O	100932017	LKKAYUVXGQJIRZ-SFHVURJKSA-N	299.499	4.791	30	40	CJEB	
C=CCc1ccccc1O[C@H](C)c1nc2c(C)cccc2[nH]1	16903911	NZXWJCHITKZAEV-CQSZACIVSA-N	292.382	4.740	30	40	CJEB	
CCCCCCC[C@@H](CC)C(=O)OCCC(C)C	2043585	YJCJACLIXVJLSX-OAHLLOKOSA-N	256.430	4.962	30	40	CJEB	
FC(F)(F)c1ccc(Cl)c(/N=C2\CCCCCN2)c1	3207981	FHHVHVUJCAYRQT-UHFFFAOYSA-N	290.716	4.552	30	40	CJEB	
CCCCc1ccc(/C=N/c2ccc(C(C)=O)cc2)cc1	4281043	QBIKKOIMFURFHU-XSFVSMFZSA-N	279.383	4.982	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1ccc2c3c(cccc13)CC2	5257057	VGMFTKFGXPRPEP-NTEUORMPSA-N	284.358	4.835	30	40	CJEB	
Cc1ccc(/N=C/c2c(C)n(C)c3ccccc23)c(C)c1	215805998	NWPBWCPDMCOALF-UDWIEESQSA-N	276.383	4.854	30	40	CJEB	
C=CCCCCCCCCC(=O)N[C@H](C)C(C)(C)C	1627510	AOXKSBOPELAEFR-OAHLLOKOSA-N	267.457	4.844	30	40	CJEB	
CCCCCCCC(=O)N([C@@H](C)CC)[C@H](C)CC	97941757	JDBBEXSVBKGBQO-GASCZTMLSA-N	255.446	4.773	30	40	CJEB	
Cc1ccc(/N=C(Cl)\C=C/c2ccccc2)cc1	104251522	WTDMJIQTKGHNNQ-KJNTZPDISA-N	255.748	4.977	30	40	CJEB	
N#Cc1c(Cl)nc(Nc2ccccc2)c(Cl)c1Cl	4455913	INKNPHDFVZYHGO-UHFFFAOYSA-N	298.560	4.657	30	40	CJEB	
N#Cc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1	13572887	OULZBBSNLCKHRZ-KTKRTIGZSA-N	295.345	4.758	30	40	CJEB	
O=C(/C=C\c1ccccc1Cl)c1ccccc1Cl	8653194	HTFGZLAHCFWVMO-KTKRTIGZSA-N	277.150	4.890	30	40	CJEB	
C/C=C/C=C\COC(=O)CCCCCCCCC	104158422	RIAFYJJDDNQGRL-GVVZRPPFSA-N	252.398	4.803	30	40	CJEB	
C=CCSc1ccccc1C(=O)Nc1cc(C)ccc1C	219795913	PMJDBKBCXFNZMP-UHFFFAOYSA-N	297.423	4.834	30	40	CJEB	
Cc1sc(N=Cc2ccccc2Cl)c(C#N)c1C	245229230	ROIQGUXUGWPCPL-UHFFFAOYSA-N	274.776	4.641	30	40	CJEB	
CCCCc1ccc(C#C[C@H](O)[C@@H](CC)CCCC)cc1	95633266	REDPYKAEYABUOY-PMACEKPBSA-N	286.459	4.958	30	40	CJEB	
CCCCCCC#Cc1ccccc1OC(F)(F)F	101736230	QBSKBTLICVBQEH-UHFFFAOYSA-N	270.294	4.907	30	40	CJEB	
FC(F)=CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103531226	DIBMSIBHPXXCEE-UHFFFAOYSA-N	296.079	4.625	30	40	CJEB	
C[S@@+]1C=Cc2ccccc2[C@@H]1c1ccc(Cl)cc1	104168547	YQMUMUFWBBFSGX-WMZOPIPTSA-N	273.808	4.662	30	40	CJEB	
CCCCCCCCC/C=C1/CC[C@H](CN(C)C)C1=O	1632006	PIKBMJHEEKMGLM-TXQCQQFXSA-N	279.468	4.594	30	40	CJEB	
CCCC(CCC)=NNc1nc2ccccc2s1	7894702	GLEFDBDAPTZXHL-UHFFFAOYSA-N	261.394	4.664	30	40	CJEB	
CCCCCCCC(=O)Nc1cc(Cl)ccc1OC	100971276	XKUMWQRLPTUKOE-UHFFFAOYSA-N	283.799	4.648	30	40	CJEB	
C=CCOc1cccc(/C=N\c2ccc(C)c(Cl)c2)c1	409209799	JCCFCQQVZICUNC-UNOMPAQXSA-N	285.774	4.964	30	40	CJEB	
CCOc1ccccc1N=Cc1ccc2ccccc2c1O	260840533	AVLBSFIPGQOYEM-UHFFFAOYSA-N	291.350	4.695	30	40	CJEB	
CCOc1ccccc1/C=N/c1cccc(Cl)c1C	65828	OKMBYVKXXOVJIN-WOJGMQOQSA-N	273.763	4.798	30	40	CJEB	
CCCCc1ccc(/N=C/c2ccc(OC(C)=O)cc2)cc1	2584505	ZRWZCLYCFIFEEQ-XSFVSMFZSA-N	295.382	4.705	30	40	CJEB	
FC(F)(F)c1cc(Cl)ccc1/N=C/c1ccccn1	3240879	HZYCQFVMYACBMS-UFWORHAWSA-N	284.668	4.504	30	40	CJEB	
Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)c(C)c1	100201467	BBXVIJVRKLWFLO-MFOYZWKCSA-N	288.734	4.616	30	40	CJEB	
Cc1ccccc1/N=C\c1ccc2ccccc2c1O	100248373	UNXCCFTUMMPDLQ-UNOMPAQXSA-N	261.324	4.604	30	40	CJEB	
CCCCCCCC(=O)c1ccc(SC)cc1	101474972	DVSUOXZLOMLUFA-UHFFFAOYSA-N	250.407	4.952	30	40	CJEB	
Cc1ccc([C@@H](C)CC(=O)C=Cc2ccccc2)cc1	2049243830	KFISWBJQHQEPIA-INIZCTEOSA-N	264.368	4.771	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2cccc(C)c2C)cc1C	44843868	ZWDXMVVEPCPGLN-ZHACJKMWSA-N	279.383	4.729	30	40	CJEB	
C[C@@](C/C(=N/O)C1CC1)(SCc1ccccc1)C1CC1	40166291	SJIWPIBCFBOLCV-HMNTXPNISA-N	289.444	4.719	30	40	CJEB	
CC[C@H](C)O/C(=N/c1ccccc1)c1ccccc1	104187087	AWQRJGRZZDMXDL-YWMAMYRUSA-N	253.345	4.580	30	40	CJEB	
CC[C@H](C)c1ccc(/N=C/c2cc(C)n(C)c2C)cc1	408781081	RHWKIORTSXJLOK-HCZVKUGISA-N	268.404	4.906	30	40	CJEB	
Cc1ccccc1/N=C/c1ccc(Br)cc1	3187223	RSKUOXRRNWLYMD-MHWRWJLKSA-N	274.161	4.508	30	40	CJEB	
Cc1ccc2[nH]c3c(c2c1)CC/C(=C/c1ccccc1)C3=O	4472532	BELRFZNMVLSEKG-QINSGFPZSA-N	287.362	4.689	30	40	CJEB	
c1ccc(N/N=C(/c2ccccc2)c2cccs2)cc1	16956047	UQGWGIVTLZIFDE-ZPHPHTNESA-N	278.380	4.613	30	40	CJEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(C)c(C)c2)c1	44844318	WUKXXRBDOPZGDG-MDZDMXLPSA-N	279.383	4.729	30	40	CJEB	
CSc1ccccc1/N=C/c1cccn1-c1ccccc1	59301947	HWJPTYJANVDHAB-XMHGGMMESA-N	292.407	4.950	30	40	CJEB	
N#Cc1ccc(CC2CCCCC2)n1Cc1ccccc1	226024252	KTWGJFTWCHZNQG-UHFFFAOYSA-N	278.399	4.531	30	40	CJEB	
Cc1ccsc1/C=N\Nc1ccc(C(F)(F)F)cc1	408940666	VFSYNRFNYRPLJS-IUXPMGMMSA-N	284.306	4.521	30	40	CJEB	
CCCCCCOc1ccc(/N=C/c2ccccn2)cc1	2182757	YPMBRMBHEKNGOX-HMMYKYKNSA-N	282.387	4.791	30	40	CJEB	
O=C1/C(=C/c2ccc(C(F)(F)F)cc2)Cc2ccccc21	4709468	PMOOCLYARYYYQU-UKTHLTGXSA-N	288.268	4.528	30	40	CJEB	
C[C@H]1C(=O)/C(=C/c2ccc(Cl)cc2)[C@H]2C[C@@H]1C2(C)C	5356210	PXJGEAZXDDGPDF-TURUYANZSA-N	274.791	4.605	30	40	CJEB	
Cc1ccc(O)c(/N=C/c2cccc3ccccc23)c1	98087441	JLJRJSRPGQMKDQ-XDHOZWIPSA-N	261.324	4.604	30	40	CJEB	
CCCCCCCCOc1ccc(/C=C/C(=O)OC)cc1	100910982	WICDVRPXTPVVCE-SDNWHVSQSA-N	290.403	4.612	30	40	CJEB	
C=CCCCCCCCCC1O[C@@H](C)C[C@H](C)O1	1589801	GPFFLZYFWLCZCA-GJZGRUSLSA-N	254.414	4.833	30	40	CJEB	
F/C(=C\CC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	103531189	AHNOMAZFVOKKBH-IWQZZHSRSA-N	296.079	4.625	30	40	CJEB	
C=CCOc1ccccc1/C=N/c1ccc(C)c(C)c1	409200480	IMMCXVLEJSKWCJ-CPNJWEJPSA-N	265.356	4.619	30	40	CJEB	
Cc1ccccc1/C=C1\CC(C)(C)c2ccccc2C1=O	1754587	QFHHLCHJUOZYPM-FOWTUZBSSA-N	276.379	4.943	30	40	CJEB	
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2S	5299031	BXHVPEXIOIUONM-ATIWLJMLSA-N	288.456	4.547	30	40	CJEB	
C=CCS/C(=N\c1ccccc1)Nc1ccccc1	17002771	VDMUYRXCIVZUHW-UHFFFAOYSA-N	268.385	4.705	30	40	CJEB	
Cc1ccc(N/C=C/C(=O)[C@]2(C)CC[C@@H](C)C2(C)C)cc1	103211888	QQWKZFTXPAXXIF-KZXWLCRSSA-N	285.431	4.952	30	40	CJEB	
C=C(C(=O)c1ccccc1)[C@@H](NC(C)(C)C)c1ccccc1	5434521	UNCAQULQGYCEFW-GOSISDBHSA-N	293.410	4.555	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccccc2)cc1Cl	6941883	AMTPMMIQIJGYSY-LDADJPATSA-N	273.763	4.879	30	40	CJEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1n1c2ccccc2c2ccccc21	100988694	SQJXMXVAGRXOEW-VOEADPHMSA-N	290.366	4.596	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1	354479	HKJHBAZCUMTABP-RQZCQDPDSA-N	288.734	4.616	30	40	CJEB	
CCC(/C=C/c1ccccc1)=N/Nc1ccc(C)cc1	5664127	HWAMKKWDCYOCFE-XZYLENRPSA-N	264.372	4.886	30	40	CJEB	
c1ccc2c(c1)C(=Nc1nc3ccccc3[nH]1)c1ccccc1-2	362748	FDMBVRROQUBRNS-UHFFFAOYSA-N	295.345	4.712	30	40	CJEB	
C/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccs1	6312670	KEPULMVYCWUGHG-GZTJUZNOSA-N	299.424	4.708	30	40	CJEB	
Cc1cccc(/N=C/c2ccc(N3CCCC3)cc2)c1C	6967868	OTHLZLZVIMBNOB-XSFVSMFZSA-N	278.399	4.654	30	40	CJEB	
C=CCOc1ccc(/C=N/c2ccc(C)cc2C)cc1	8368730	QZYGKJVBZKORNV-CPNJWEJPSA-N	265.356	4.619	30	40	CJEB	
C/C=C\C=C\COC(=O)CCCCCCCCC	104158419	RIAFYJJDDNQGRL-RUMQPUKBSA-N	252.398	4.803	30	40	CJEB	
Cc1ccc(N/N=C/c2c(F)cccc2Cl)cc1Cl	5163471	OAACFZDBDOCJMY-QGMBQPNBSA-N	297.160	4.887	30	40	CJEB	
Oc1ccc(Cl)cc1/C=N\c1ccccc1C(F)(F)F	40477017	UYZYURJVDJKVKO-UWVJOHFNSA-N	299.679	4.815	30	40	CJEB	
Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccccc1C)CC2	3582412	PQLKBEMTPCYZQZ-ATVHPVEESA-N	276.379	4.824	30	40	CJEB	
CCCCCCCCC(=O)Nc1cc(C)ccc1C	2065800	KYEDYVMEUMVGFK-UHFFFAOYSA-N	261.409	4.993	30	40	CJEB	
C=CCOc1ccccc1/C=N/c1ccc(C)cc1C	8368799	WDFMMULCVKIFDK-CPNJWEJPSA-N	265.356	4.619	30	40	CJEB	
COc1cccc(/C=C\C(=O)/C=C\C=C/c2ccccc2)c1	16892217	MEUQJGNPLMXOPR-UTKLSTHASA-N	290.362	4.547	30	40	CJEB	
CCCCCCCCCCCCCC(=O)OC[C@@H]1CO1	72399899	WVRMZLGUSWWTOZ-INIZCTEOSA-N	284.440	4.630	30	40	CJEB	in-vitro
C=CC[C@@H](CCCCCCC)NC(=O)OC(C)(C)C	100397057	HETLMQFYQMEDTH-AWEZNQCLSA-N	269.429	4.816	30	40	CJEB	
CCCCCCCNCc1cccc2ccccc12	102568372	LIDBLDOSLXMEBK-UHFFFAOYSA-N	255.405	4.900	30	40	CJEB	
C=CCCCCOc1ccc(Cl)cc1Br	308782026	DEBJQFJXOQJSPR-UHFFFAOYSA-N	289.600	4.838	30	40	CJEB	
Cc1nc(N/N=C\c2ccc(C(C)(C)C)cc2)sc1C	31833908	TWMNSCUKROCGEX-YVLHZVERSA-N	287.432	4.503	30	40	CJEB	
Clc1cccc(/N=C/c2ccc(N3CCCC3)cc2)c1	138704392	ZMMBICJOZWBFFU-CPNJWEJPSA-N	284.790	4.691	30	40	CJEB	
O=C1/C(=C\c2ccccc2)CCC/C1=C\c1ccccc1	18114686	CTKKGXDAWIAYSA-KPNKYRRCSA-N	274.363	4.907	30	40	CJEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C	118927859	CYJOYLQIRRWROZ-TVWVXWENSA-N	298.470	4.560	30	40	CJEB	
Fc1cccc(/N=C/c2ccc(-c3cccc(F)c3)o2)c1	409008841	MAGBNIBDBVVLPV-RGVLZGJSSA-N	283.277	4.975	30	40	CJEB	
Cc1ccc(C)c(/N=C\c2c(O)ccc3ccccc23)c1	46035	WFTMMDRADYRWGW-NDENLUEZSA-N	275.351	4.913	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(F)cc2)c2c1CC(C)(C)O2	100142044	QPFUKLLHZFBSLV-RGVLZGJSSA-N	283.346	4.598	30	40	CJEB	
Cc1ccc(Cl)cc1/N=C/c1cc(C)c(O)c(C)c1	108317717	TZEYDMNMKADAFP-GIJQJNRQSA-N	273.763	4.721	30	40	CJEB	
C=CCOc1cccc(/C=N\c2cccc(Cl)c2C)c1	409212662	RKWWHMAXYFHJBG-UNOMPAQXSA-N	285.774	4.964	30	40	CJEB	
C[C@@H](/N=C/c1ccc2ccccc2c1O)c1ccccc1	1100330	QWMLVIYPSOCADA-GNUZOCDUSA-N	275.351	4.726	30	40	CJEB	
Cc1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1	51318614	NFCQTJXDCLITCJ-OUKQBFOZSA-N	279.383	4.927	30	40	CJEB	
Cc1cc(/C=N\C2CCCCC2)c(C)n1-c1ccc(F)cc1	408782717	ITNNWGFKBWCKNP-BKUYFWCQSA-N	298.405	4.985	30	40	CJEB	
COc1ccc2ccccc2c1/C=N/CCc1ccccc1	2825931	URUFUHNRAAGMNZ-RCCKNPSSSA-N	289.378	4.510	30	40	CJEB	
C=CCNCc1ccc(-c2cc(Cl)ccc2Cl)o1	6855898	ARRZHRGOFMBCPB-UHFFFAOYSA-N	282.170	4.529	30	40	CJEB	
[N-]=[N+]=Nc1ccc(/N=N/c2ccccc2C(=O)O)cc1	13303549	CKZKKEOWHOIKBJ-BMRADRMJSA-N	267.248	4.742	30	40	CJEB	
N#Cc1cccnc1SCc1ccc(Cl)cc1Cl	30822760	UMNUUFOHTQNFSF-UHFFFAOYSA-N	295.194	4.552	30	40	CJEB	
CCOc1ccccc1/C=C/C(=O)c1ccc(C)cc1C	71977115	PCKAEWJMWPLSSH-ZRDIBKRKSA-N	280.367	4.598	30	40	CJEB	
CCC(/C=C\c1ccc(OC)cc1)=N\Nc1ccccc1	17174673	BDFAOTOUTQXGMK-LNRKMFJESA-N	280.371	4.587	30	40	CJEB	
Cc1cc(C)c(C#N)c(Nc2ccc(Cl)cc2Cl)n1	178534	BIOUOJHITNKSMW-UHFFFAOYSA-N	292.169	4.621	30	40	CJEB	
Cc1ccc(Cl)cc1/N=C/c1ccc(N2CCCC2)cc1	169013824	ZSFGHWLWFROSTI-DEDYPNTBSA-N	298.817	4.999	30	40	CJEB	
Cc1ccc([C@@H](C)CC(=O)/C=C\c2ccccc2)cc1	13405800	KFISWBJQHQEPIA-DDKJEQMHSA-N	264.368	4.771	30	40	CJEB	
O=C(/C=C/c1cccc2ccccc12)c1ccc(F)cc1	16957375	VSYDYSJJUIIIPF-JLHYYAGUSA-N	276.310	4.875	30	40	CJEB	
CC(C)(C)C(=O)/C=C\c1ccc(-c2ccccc2)cc1	17197546	ALDISYCYJQZKBD-KAMYIIQDSA-N	264.368	4.982	30	40	CJEB	
Cc1ccc(C)c(/N=C/c2c(C)n(C)c3ccccc23)c1	59679283	UJTAQWCHXSVVFB-UDWIEESQSA-N	276.383	4.854	30	40	CJEB	
N#Cc1nc(-c2ccccc2)oc1SCc1ccccc1	72427726	CUJVIYBMOCVCTE-UHFFFAOYSA-N	292.363	4.506	30	40	CJEB	
CC1(C)OC(=CC=Nc2ccc3ccccc3c2)OC1(C)C	1504334415	INBFURYJBAEPOR-UHFFFAOYSA-N	295.382	4.988	30	40	CJEB	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)[nH]c1=S	143165	ROVDXPQJLHLOKY-UHFFFAOYSA-N	288.375	4.950	30	40	CJEB	
O=C(/C=C\c1ccc(Cl)c(Cl)c1)c1ccccc1	4802313	QWYKPZUFPSREFT-CLFYSBASSA-N	277.150	4.890	30	40	CJEB	
C/C(=N\Nc1ccc(C(F)(F)F)cc1)c1cccs1	5829711	HXPLNOUROZQTPS-RQZCQDPDSA-N	284.306	4.603	30	40	CJEB	
COc1ccc(C(=O)/C=C/c2c(C)cc(C)cc2C)cc1	6650692	JPFYXEXJQXQAQV-MDZDMXLPSA-N	280.367	4.517	30	40	CJEB	
O=C(/C=C/Oc1ccc2ccccc2c1)c1ccc(F)cc1	16545858	WNBYDILTVWHURU-VAWYXSNFSA-N	292.309	4.754	30	40	CJEB	
Cc1ccc(C)c(N/C=C/C(=O)c2ccc(Cl)cc2)c1	32100122	MIHXMMMDPZTCBT-MDZDMXLPSA-N	285.774	4.765	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(Br)cc2)cc1	100033562	JDEZSMCWSDUUAM-MHWRWJLKSA-N	274.161	4.508	30	40	CJEB	
C/C(O)=C1/C(=O)C=C(c2ccc(C)o2)C[C@@H]1c1ccccc1	101053391	UTIBCJBOSIEGCL-YZYPPFLQSA-N	294.350	4.560	30	40	CJEB	
Cc1ccccc1/N=C1/c2ccccc2-c2ncccc21	12463021	YSUYPRDVWXEKPN-VZCXRCSSSA-N	270.335	4.540	30	40	CJEB	
Fc1cccc(N/C(S)=N\C2CCCCCCC2)c1	13818511	JJIGUILFLPMMBQ-UHFFFAOYSA-N	280.412	4.636	30	40	CJEB	
CC[C@@H](C)O/C(=N\c1ccccc1)c1ccccc1	17060109	AWQRJGRZZDMXDL-MGPWXQLLSA-N	253.345	4.580	30	40	CJEB	
C=CCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1	20303929	ZMQCDOAPWVGLCU-UHFFFAOYSA-N	291.753	4.656	30	40	CJEB	
C=CCC1(NC(=O)OC(C)(C)C)CCCCCCC1	72481978	XHJPMGXLNWXHHS-UHFFFAOYSA-N	267.413	4.570	30	40	CJEB	
CCCCCCCN(CCCCCCC)C(=O)N(C)C	104162778	DXFMNPGHUCAZOV-UHFFFAOYSA-N	284.488	4.911	30	40	CJEB	
CC1(C)CCC2=C1CC[C@H]1[C@@H]2CCC2=CC(=O)CC[C@@H]21	263606234	QQKCHKZSXKFDDR-XHSDSOJGSA-N	270.416	4.829	30	40	CJEB	
CCN(CC)c1ccc(/C=N/c2ccc(C)cc2)cc1	50444	WDELWPGCUMDAOS-XMHGGMMESA-N	266.388	4.592	30	40	CJEB	
O=C1c2ccccc2/C(=N\c2ccccc2)[C@H]1c1ccccc1	4014726	JSDWMVDDZQKWAD-ABDBUPHLSA-N	297.357	4.788	30	40	CJEB	
CCC(/C=C\c1ccccc1)=N/Nc1ccc(C)cc1	8655790	HWAMKKWDCYOCFE-ZDFMDHJUSA-N	264.372	4.886	30	40	CJEB	
C/C(=N/Nc1nc2ccccc2s1)c1ccc(C)cc1C	38367004	FJNTXDJDVZDWON-UYRXBGFRSA-N	295.411	4.749	30	40	CJEB	
O/N=C1/CC/C=C/CC/C=C/CC[C@H]1Nc1ccccc1	100945472	SFZOEXJDYCKVCD-TWROXOPNSA-N	284.403	4.764	30	40	CJEB	
CCc1ccccc1/N=C/c1ccc(N2CCCC2)cc1C	408960996	PRFOHHYAZOZLJN-RCCKNPSSSA-N	292.426	4.908	30	40	CJEB	
N#Cc1c(F)cccc1Sc1ccc(Cl)cc1	172631	KFJFXRCXNMCNBN-UHFFFAOYSA-N	263.724	4.502	30	40	CJEB	
Oc1ccc(Cl)cc1/C=N/c1c(O)ccc2ccccc12	3196380	WNKDDINHXJTPNY-VXLYETTFSA-N	297.741	4.655	30	40	CJEB	
CCCOc1ccccc1/C=N/c1cc(C)ccc1C	6943277	SSMNDCYKWLLPCM-CPNJWEJPSA-N	267.372	4.843	30	40	CJEB	
CCOc1ccc(/C=N/c2ccc(F)c(Cl)c2)cc1	102957946	XKLMMYZKIUFKGX-VCHYOVAHSA-N	277.726	4.628	30	40	CJEB	
O=C(/C=C/c1cc2ccccc2o1)c1ccc(Cl)cc1	5704918	JINCNZTUIKSEBN-MDZDMXLPSA-N	282.726	4.982	30	40	CJEB	
Cc1ccc(C#Cc2cc(Cl)cc(Cl)c2)cc1	95632920	JRKWSJNTPGJPRQ-UHFFFAOYSA-N	261.151	4.702	30	40	CJEB	
C[C@H]1CCC/C(=C/Nc2ccc(Cl)c(Cl)c2)C1=O	409181592	DJAROVIZHZYKTL-CUQRQBARSA-N	284.186	4.678	30	40	CJEB	
COc1ccccc1N=C(c1ccccc1)c1ccccc1	1019421	WHEHWWKNECIKRN-UHFFFAOYSA-N	287.362	4.864	30	40	CJEB	
Cc1ccc([C@@H](C)/N=C(/S)NC2CCCCC2)cc1C	13930904	UFPZQXYXHNHICV-CQSZACIVSA-N	290.476	4.573	30	40	CJEB	
Cc1cc(O)c(C(C)C)cc1/N=C\Cc1ccccc1	17288804	IJWWYWLDBWLZHB-GRSHGNNSSA-N	267.372	4.769	30	40	CJEB	
CCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103530308	OKKAJFUUEAHGLS-SNAWJCMRSA-N	288.153	4.811	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2c(C)[nH]c3ccccc23)cc1	205723298	IVVVQDRXXZXZTB-VAWYXSNFSA-N	275.351	4.681	30	40	CJEB	
C=CCCCCCCCCC1OCC(C)(C)CO1	1589798	CBNVXWHCDOATSV-UHFFFAOYSA-N	254.414	4.692	30	40	CJEB	
CCOc1cccc(/C=N/c2cccc(Cl)c2C)c1O	5286964	JCRFYYPMXNOTOJ-VCHYOVAHSA-N	289.762	4.503	30	40	CJEB	
C(#Cc1ccc(CCc2ccccc2)cc1)c1ccccc1	72283901	GXNVEXGZHSEHNG-UHFFFAOYSA-N	282.386	4.872	30	40	CJEB	
CCSc1ccc(C(=O)/C=C/c2ccccc2)cc1	83192731	SKUFUGMSHZOBEQ-MDWZMJQESA-N	268.381	4.695	30	40	CJEB	
CCCCCCCOc1ccc(C(=O)c2ccccn2)cc1	100291829	OQGZAOHWRQXXPA-UHFFFAOYSA-N	297.398	4.662	30	40	CJEB	
O=C(/C=C/Nc1ccc(C(F)(F)F)cc1)c1ccccc1	100361047	RCFMRJUIGWWPOZ-ZHACJKMWSA-N	291.272	4.514	30	40	CJEB	
CCOc1ccc(C(=O)/C=C/Nc2cccc(C)c2C)cc1	51318774	SCXWMIGJRHESOW-OUKQBFOZSA-N	295.382	4.511	30	40	CJEB	
N#CCC[C@H]1CCCC/C1=N\N=C1/CCCC[C@@H]1CCC#N	255190570	YBBJOOTZMQYUIY-MCRGUPSPSA-N	298.434	4.771	30	40	CJEB	
Oc1ccccc1/C=N/[C@@H]1[C@H]2CCC[C@@H]1CC1=C2CCCC1	4024879	USZLVICCEDTGEY-RYXOADMISA-N	295.426	4.870	30	40	CJEB	
CCCCCCC(=O)CC#CCCCCCCCC(=O)O	5540103	OWWCANRSILCUCQ-UHFFFAOYSA-N	294.435	4.735	30	40	CJEB	
CC/C(=N\N=C(/CC)c1cccs1)c1cccs1	17013867	KATDZDZDLBMRSM-JOBJLJCHSA-N	276.430	4.823	30	40	CJEB	
O/N=C1/CC/C=C/CC/C=C/CC[C@@H]1Nc1ccccc1	100945473	SFZOEXJDYCKVCD-KWOUDJHFSA-N	284.403	4.764	30	40	CJEB	
Cc1cc(/C=N\c2ccc(Cl)cc2Cl)c(C)n1C	408767096	IULXVQWRLLEZOJ-IUXPMGMMSA-N	281.186	4.699	30	40	CJEB	
CC[C@H](C)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1	408965267	VDJPKKZRWAMHTP-HWQJWEFDSA-N	298.342	4.565	30	40	CJEB	
CCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1	6962080	RVXIZHZOYLRSCW-WOJGMQOQSA-N	273.763	4.798	30	40	CJEB	
CC[C@H](C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1	1571556	OOFLEXQCPRWYGG-IWGCBNPKSA-N	257.160	4.622	30	40	CJEB	
COc1cccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1	6515560	COHLWWDJSFKIRR-JLHYYAGUSA-N	294.394	4.889	30	40	CJEB	
Cc1ccc(C(=O)/C=C2\N(C)c3ccccc3C2(C)C)s1	32686502	VUHBUYIJMBCHQX-BOPFTXTBSA-N	297.423	4.551	30	40	CJEB	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](C#N)CC[C@@]43C)[C@H]1CCC2=O	245240887	UUPROOABQTVHJK-CAPFDLLWSA-N	299.458	4.738	30	40	CJEB	
Cc1cc(/C=N\C2CCCCC2)c(C)n1-c1ccccc1	408783488	LVJLNCRACJELOJ-ZHZULCJRSA-N	280.415	4.846	30	40	CJEB	
CCCC/C=C/C(F)(C(F)(F)F)C(F)(F)F	2530926	SEPVIDCBWMJUEC-AATRIKPKSA-N	252.173	4.566	30	40	CJEB	
Cc1cc(C)cc(/N=C2\C=C(O)C[C@H](c3ccco3)C2)c1	104138103	MISUIZFFGAOLDM-DZTQIWHNSA-N	281.355	4.988	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1ccc2[nH]cnc3cccc1c32	4081512	RFPSGLGXMUTAFY-FMIVXFBMSA-N	298.345	4.612	30	40	CJEB	
Oc1ccc(Cl)cc1/C=N/c1ccc(F)cc1Cl	5287510	GXNISYPBEKRDJG-REZTVBANSA-N	284.117	4.589	30	40	CJEB	
C[C@H](Cc1ccccc1)S[C@H](S)Cc1ccccc1	64220183	NWAKMUUFTYKLNP-PBHICJAKSA-N	288.481	4.849	30	40	CJEB	
C=C(Br)CCCc1cc(F)cc(Cl)c1	85650676	SFLVDPOVLPMSHO-UHFFFAOYSA-N	277.564	4.710	30	40	CJEB	
C(=N/c1cccc(-c2nc3ccccc3[nH]2)c1)\c1ccco1	101865561	UIWJXMHPQZDZBA-XDHOZWIPSA-N	287.322	4.574	30	40	CJEB	
Cc1ccc(/N=C\c2cccn2-c2ccc(O)cc2)c(C)c1	409022345	KWZYQIZXVXUFTR-MOSHPQCFSA-N	290.366	4.550	30	40	CJEB	
CC1(C)[C@H]2C[C@@](C)(S)[C@H](Sc3ccccc3)C[C@H]21	3985302	GEINJCZBPBJHJU-HLPPOEQASA-N	278.486	4.902	30	40	CJEB	biogenic
CSc1ccc(/C=N/Nc2cccc(Cl)c2)cc1	4922640	ZFHMCEREZMCMSD-MHWRWJLKSA-N	276.792	4.508	30	40	CJEB	
Fc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1	54362885	PTYUVQNFUDLXLG-UHFFFAOYSA-N	289.379	4.681	30	40	CJEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1c(C)cccc1C)C2	100284559	RQYVEQYHMWXSFR-BEFAXECRSA-N	283.415	4.624	30	40	CJEB	
O=C(/C=C/Nc1ccccc1)c1cccc2ccccc12	198077332	SLLJYGXAASWNOO-BUHFOSPRSA-N	273.335	4.648	30	40	CJEB	
COc1ccc(N=C/C=C(\Cl)c2ccc(C)cc2)cc1	254306095	CBODCKNIJPXFPW-UREUSDLPSA-N	285.774	4.986	30	40	CJEB	
O=C(/C=C\c1cccc(C(F)(F)F)c1)c1ccccc1	5664997	MLTBAKXFRXZFTO-KTKRTIGZSA-N	276.257	4.602	30	40	CJEB	
COc1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1	51318632	KPTJBRCFIMARKK-OUKQBFOZSA-N	295.382	4.627	30	40	CJEB	
CCCCCCCCCCc1cc(O)ccc1O	59129999	BXUOVJDNORSWHO-UHFFFAOYSA-N	250.382	4.781	30	40	CJEB	
C/C(=N\c1ccccc1Cl)c1cc2ccccc2oc1=O	68601518	OJJVENPUYMIHKW-YBFXNURJSA-N	297.741	4.587	30	40	CJEB	
CCCCCCCC[C@@H]1N[C@H]1CCCCCCCCO	104156519	KESAODXICHRORT-ROUUACIJSA-N	283.500	4.800	30	40	CJEB	
CSc1ccc(/N=C\C=C/c2ccccc2)cc1	5125287	NOPRFMXZPWEAIX-FDECCZIWSA-N	253.370	4.824	30	40	CJEB	
O=C(/C=C\c1cccc(Cl)c1)c1ccc(Cl)cc1	17039321	ZUFZZJRGYBWUDG-WTKPLQERSA-N	277.150	4.890	30	40	CJEB	
Cc1ccc(/C=N\Nc2nc(-c3ccccc3)cs2)cc1	31854391	PPHMPCRULIYQPF-WQRHYEAKSA-N	293.395	4.565	30	40	CJEB	
CC1=CC(=C(c2ccccc2)c2ccccc2)C=C(C)C1=O	5124630	AKCSOQPHQQYMOS-UHFFFAOYSA-N	286.374	4.964	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)o1	12734611	USRNAHAAIXWXOJ-VOTSOKGWSA-N	281.138	4.791	30	40	CJEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(C)c(Cl)c1	95631622	CZSXWJVKFQXIIC-NVXWUHKLSA-N	278.823	4.577	30	40	CJEB	
CCCC[C@H](CC)[C@H](O)C#Cc1ccc(Cl)c(C)c1	95631673	OIQORZMHYLHXKY-DOTOQJQBSA-N	278.823	4.577	30	40	CJEB	
C=CCN(c1ccccc1)c1ccc(Br)cc1	95915775	ZXIINLLNYGPYJF-UHFFFAOYSA-N	288.188	4.773	30	40	CJEB	
N#CCc1nc(-c2ccc(Oc3ccccc3)cc2)cs1	29119	JYVBYJJAPZKZKS-UHFFFAOYSA-N	292.363	4.668	30	40	CJEB	
C[C@H](SC1CCCC1)/C(O)=N/c1cccc(Cl)c1	5895729	RKZQTKNZYAHAPG-JTQLQIEISA-N	283.824	4.992	30	40	CJEB	
CCCC/C=C\C(F)(F)C(F)(F)C(F)(F)F	71618589	DZBBLQUHQSLWOV-WAYWQWQTSA-N	252.173	4.566	30	40	CJEB	
C(=N/Nc1ccc2ccccc2n1)\c1ccc2ccccc2c1	4663394	OORWBZBZSWNEEP-KGENOOAVSA-N	297.361	4.834	30	40	CJEB	
C=CCCC(=O)c1ccc(OCc2ccccc2)cc1C	382708477	VRHDBYKDQYBVTL-UHFFFAOYSA-N	280.367	4.723	30	40	CJEB	
Oc1cccc(/C=N\c2ccc(Oc3ccccc3)cc2)c1	409218194	TUZUUNYIWUMZSU-ZHZULCJRSA-N	289.334	4.935	30	40	CJEB	
C=CCc1ccccc1O[C@@H](C)c1nc2ccc(C)cc2[nH]1	15833613	BJDJRQAYNGXQLC-AWEZNQCLSA-N	292.382	4.740	30	40	CJEB	
CC(C)CCC[C@@H](C)CC1=C(O)C(=O)CC1(C)C	38280044	CXNIPYROVKGGCD-GFCCVEGCSA-N	252.398	4.650	30	40	CJEB	
CCCCCC[C@@](C)(O)C#Cc1ccc(C(C)C)cc1	95633107	PKYALPTXYJYJHC-LJQANCHMSA-N	272.432	4.883	30	40	CJEB	
CCCCCCCC[N+]1(C)CCC[C@@H]1c1cccnc1	1718363	SGLUZUWYMRNXEF-QSVWIEALSA-N	275.460	4.724	30	40	CJEB	
C=C(C)CCC[C@H](C)CCN(C(C)=O)c1ccccc1	3845681	UGKZYARXSQFRRC-INIZCTEOSA-N	273.420	4.812	30	40	CJEB	biogenic
C(=N/c1ccc(N2Cc3ccccc3C2)cc1)\c1ccccc1	100060414	USZUXHOLIBHYGK-HYARGMPZSA-N	298.389	4.957	30	40	CJEB	
CCCCCCCCCCn1c(C=O)nc2ccccc21	100757148	WOUXQZFIFAPXOD-UHFFFAOYSA-N	286.419	4.990	30	40	CJEB	
CN(C)c1ccc(/C=N\c2cccc(Cl)c2Cl)cc1	104225553	VQEXZUOGRWOJRN-ZDLGFXPLSA-N	293.197	4.810	30	40	CJEB	
CCCCN1CCCC1=Nc1ccc(Cl)c(Cl)c1	255987799	MKSYSNRVVYYBIZ-UHFFFAOYSA-N	285.218	4.919	30	40	CJEB	
CCCC[C@H](CC)C/N=C/c1ccc(Cl)cc1	18084709	CPAOGDRPZVHEIC-VLURKWGBSA-N	251.801	4.975	30	40	CJEB	
C=CC[C@H](CCCCCCC)NC(=O)OC(C)(C)C	100397052	HETLMQFYQMEDTH-CQSZACIVSA-N	269.429	4.816	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1csc2ccccc12	575362573	ZZMRAEIICXPUGU-ZHACJKMWSA-N	264.349	4.797	30	40	CJEB	
C(=N/n1c2ccccc2c2ccccc21)\c1ccccc1	1957932	NQAWGLIDDGDWFD-XSFVSMFZSA-N	270.335	4.677	30	40	CJEB	
Cc1cccc(/C=N/Nc2ccc(Cl)c(Cl)c2)c1	4928378	KINAGZFTKIRYFW-RQZCQDPDSA-N	279.170	4.748	30	40	CJEB	
CCc1c(C(=O)/C=C/c2cccnc2)oc2ccc(C)cc12	7586752	SOMCDJKYYNUZMZ-BQYQJAHWSA-N	291.350	4.595	30	40	CJEB	
CC(C)CCc1ccc(C#N)n1Cc1ccc(Cl)cc1	226025393	CXOJIMFJTMNQDY-UHFFFAOYSA-N	286.806	4.650	30	40	CJEB	
C=CCc1cc(/C=N\c2cccc(C)c2)cc(OCC)c1O	408856548	KGXIBYJUZSKZLP-MOSHPQCFSA-N	295.382	4.578	30	40	CJEB	
C/C(=N/N=C(/C)c1ccc(C)cc1)c1ccc(C)cc1	8618911	JVDVHQDNGONESM-IKBKFCNISA-N	264.372	4.537	30	40	CJEB	
Cc1ccc(/N=C\c2c(O)ccc3ccccc23)cc1C	16663082	OWBGHJAGTCDGDC-NDENLUEZSA-N	275.351	4.913	30	40	CJEB	
S=c1sc2ccccc2n1/C=N/c1ccccc1	16892233	UYSKVWNAIAHCKK-XNTDXEJSSA-N	270.382	4.640	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1Cl	59138152	MPFNYMPYSKVJEI-WOJGMQOQSA-N	288.778	4.592	30	40	CJEB	
Cc1cccc(/N=C\c2ccc3ccccc3c2O)c1C	100248509	MQZUWBPJKGVXCD-NDENLUEZSA-N	275.351	4.913	30	40	CJEB	
CCCCCCCOc1ccc(C(C)=O)cc1Cl	110357029	JRUQULDLAYRIRP-UHFFFAOYSA-N	268.784	4.892	30	40	CJEB	
C=C(C(=O)c1ccccc1)C(C)C(=C)C(=O)c1ccccc1	2297044	QDLBNGYFYGCHOL-UHFFFAOYSA-N	290.362	4.501	30	40	CJEB	
C1=CC[C@H](/C=N/Nc2nc(-c3ccccc3)cs2)CC1	5775837	JTVKWOBWUPOLIG-HNEYUBDGSA-N	283.400	4.564	30	40	CJEB	
CCCCCCCCn1c(CC)nc2ccccc21	50861282	CCNHSKFBUACFKO-UHFFFAOYSA-N	258.409	4.959	30	40	CJEB	
CC(C)=CC(=O)c1cccc(OCc2cccc(F)c2)c1	575357643	PUGHQQRNORKISK-UHFFFAOYSA-N	284.330	4.554	30	40	CJEB	
COc1ccc(/N=C/c2ccc(OC)c3ccccc23)cc1	65172	NFUMXZFJPYNPJM-DEDYPNTBSA-N	291.350	4.608	30	40	CJEB	
O=C(/C=C/Nc1cccc(Cl)c1)c1ccc(Cl)cc1	16398871	PLJUWJNEEQFOML-CMDGGOBGSA-N	292.165	4.802	30	40	CJEB	
C=CCCc1ccc(-c2ccc(Br)cc2)nc1	23234483	XJAIMWMLPGBMBK-UHFFFAOYSA-N	288.188	4.630	30	40	CJEB	
CCOc1ccc(Cl)cc1/C=N/c1ccc(F)c(C)c1	409103304	XWTBDILJYNVOTR-VXLYETTFSA-N	291.753	4.937	30	40	CJEB	
Cc1ccc(Sc2ccc(/N=C/N(C)C)cc2)cc1C	5943792	LKUKTWBEDSFMEQ-LDADJPATSA-N	284.428	4.676	30	40	CJEB	
CC/C(=N/N=C(\CC)c1ccccc1)c1ccccc1	12401984	JMKGPKGBCMUXSU-YAFCTCPESA-N	264.372	4.700	30	40	CJEB	
CC1(C)OC(=C/C=N/c2ccc3ccccc3c2)OC1(C)C	13552353	INBFURYJBAEPOR-UDWIEESQSA-N	295.382	4.988	30	40	CJEB	
Cc1cccc(N/C(S)=N\C(C)(C)CC(C)(C)C)c1	13879012	LNVOBPBBPXVNHP-UHFFFAOYSA-N	278.465	4.908	30	40	CJEB	
N#CC1(c2ccc(Cl)cc2Cl)CCCCC1	20429399	QJUDXIZBRXRXCQ-UHFFFAOYSA-N	254.160	4.719	30	40	CJEB	
N#Cc1c(CNc2ccc3ccccc3c2)cn2ccccc12	48214004	DSSQAWAUBGEFRS-UHFFFAOYSA-N	297.361	4.576	30	40	CJEB	
C[C@H](/N=C\c1ccc2ccccc2c1O)c1ccccc1	107136914	QWMLVIYPSOCADA-DABDWFRDSA-N	275.351	4.726	30	40	CJEB	
C=CCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1	8277983	UVHQUYMXSJZHMD-XDHOZWIPSA-N	285.774	4.964	30	40	CJEB	
COc1ccc(/N=C(C)/C(C)=N/c2ccc(OC)cc2)cc1	100071260	LMEYMDPIGMZWSV-IWGRKNQJSA-N	296.370	4.589	30	40	CJEB	
CCn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21	215390062	UYAZNJUSWMOJRV-OUKQBFOZSA-N	275.351	4.557	30	40	CJEB	
Cc1ccc(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c(C)c1	103748945	UFHNXMJRKANILJ-DKABEWEPSA-N	280.327	4.627	30	40	CJEB	
CCCCCCCCC/C=N\Nc1ccc([N+](=O)[O-])cn1	104374523	LRWOXRJIQZJGOF-ATVHPVEESA-N	292.383	4.528	30	40	CJEB	
Cc1cc(/N=C\c2c(C)n(C)c3ccccc23)ccc1F	408815357	JEWXJOOSTZLKHI-JAIQZWGSSA-N	280.346	4.685	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccc(CC)cc2)cc1	4281062	JSCWWIJGVGFCOL-XMHGGMMESA-N	267.372	4.788	30	40	CJEB	
Cc1cc(C)c(/C=C\C(=O)c2ccccc2)c(C)c1	4975020	KPFVYLKSZJDQAE-KTKRTIGZSA-N	250.341	4.508	30	40	CJEB	
N#Cc1ccc(-c2nc3ccc(F)cc3s2)cc1Cl	45923314	AIQFCSHRJGBYRS-UHFFFAOYSA-N	288.734	4.627	30	40	CJEB	
Cc1ccc(C)c(/N=C/c2c(O)ccc3ccccc23)c1	100004252	WFTMMDRADYRWGW-UDWIEESQSA-N	275.351	4.913	30	40	CJEB	
CCCCCCCCCCNC(=O)/C=C/c1ccc(C)o1	2736635	FUGRPPVKFCDLRZ-BUHFOSPRSA-N	291.435	4.858	30	40	CJEB	
C=CCn1c(-c2ccccc2)cs/c1=N\c1ccccc1	4567487	ZCNSDQFTIOUUOI-HNENSFHCSA-N	292.407	4.635	30	40	CJEB	
CN(C)c1ccc(/C=N\c2cc(Cl)ccc2Cl)cc1	18069259	WPONCOUMKNSQJX-ZDLGFXPLSA-N	293.197	4.810	30	40	CJEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1cc(Cl)cc(Cl)c1	95632897	PTQBSDHNRYZYCG-ABAIWWIYSA-N	285.214	4.532	30	40	CJEB	
C=CCSc1ccccc1C(=O)Nc1ccc(C)c(C)c1	219796134	VDVPTCZWVWQJBK-UHFFFAOYSA-N	297.423	4.834	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(N3CCCC3)cc2C)cc1	408962574	ZJYIGUDTWTZMNO-XSFVSMFZSA-N	278.399	4.654	30	40	CJEB	
Cc1ccc(/C=C2/CC(C)(C)c3ccccc3C2=O)cc1	1744871	LZFXDOXTDGACEK-VBKFSLOCSA-N	276.379	4.943	30	40	CJEB	
CCCCCCCCCCCCNC(=O)C1CCC1	8452250	QFRXOUHFSIJIDQ-UHFFFAOYSA-N	267.457	4.824	30	40	CJEB	
CCCCCCOc1c(Cl)cc(/C=N\O)cc1OCC	11959541	XIMKUBJJVDGYQK-BOPFTXTBSA-N	299.798	4.506	30	40	CJEB	
CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(N)=O	100063485	PIBPDMARGRAGIJ-DLBZAZTESA-N	297.483	4.720	30	40	CJEB	
N#Cc1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1	216849209	PTRQSHWJNMWWLM-UHFFFAOYSA-N	296.128	4.583	30	40	CJEB	
Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C#N)c2c1	194866	PGAHMXAVKKSXIL-UHFFFAOYSA-N	278.742	4.735	30	40	CJEB	
CC(C)(C)c1ccc(/N=C\c2ccc(N3CCCC3)o2)cc1	408854027	VVKLZKUERJKUJV-ZHZULCJRSA-N	296.414	4.928	30	40	CJEB	
Fc1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cc1	408856640	KYJVNPIGZDPCPX-ZHZULCJRSA-N	282.362	4.567	30	40	CJEB	
Cc1cc(C)c(C#N)c(Nc2cc(Cl)cc(Cl)c2)n1	281166	RCBOMXPITRCVIF-UHFFFAOYSA-N	292.169	4.621	30	40	CJEB	
C=C1CC[C@H]2[C@@H](c3c(C)c(O)c4c(c31)C(=O)[C@@H](C)C4)C2(C)C	1564961	BMHPRIPRPDSKRK-SVKFGRERSA-N	296.410	4.622	30	40	CJEB	
N#Cc1cccc(NC(c2ccccc2)c2ccccc2)c1	3300649	XHPHRKDPOIXCDW-UHFFFAOYSA-N	284.362	4.760	30	40	CJEB	
CCCCCCCCOc1ccc(N)cc1Cl	2019466	OXSWUIWWQVACTN-UHFFFAOYSA-N	255.789	4.662	30	40	CJEB	
CCCCCc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1	4281077	LTJCCZKZCKWXTD-XSFVSMFZSA-N	295.382	4.868	30	40	CJEB	
O=C(/C=C\Nc1ccc(C(F)(F)F)cc1)c1ccccc1	13406367	RCFMRJUIGWWPOZ-KHPPLWFESA-N	291.272	4.514	30	40	CJEB	
N#Cc1c(CSc2ccc(Cl)cc2)cn2ccccc12	3300920	OWJGWHYTAAUAPV-UHFFFAOYSA-N	298.798	4.757	30	40	CJEB	
CCN(CC)c1ccc(/N=C/c2cccc(C)c2)cc1	297287	RQSRQGFKKXFSPO-XMHGGMMESA-N	266.388	4.592	30	40	CJEB	
Cc1ccc(/N=C\c2cc(Cl)ccc2O)c(Cl)c1	40477026	XACZIIIXCVNAKA-IUXPMGMMSA-N	280.154	4.758	30	40	CJEB	
Cc1ccc(/N=C\c2ccc3ccccc3c2O)c(C)c1	100248514	OWLKSZQIYXBYGH-NDENLUEZSA-N	275.351	4.913	30	40	CJEB	
C=CCn1c(-c2ccccc2)csc1=Nc1ccccc1	252677555	ZCNSDQFTIOUUOI-UHFFFAOYSA-N	292.407	4.635	30	40	CJEB	
CCOc1cccc(/C=N/c2ccc(C)cc2Cl)c1O	5287174	IWUAMDKMPIIGBI-VCHYOVAHSA-N	289.762	4.503	30	40	CJEB	
N#Cc1c(/N=C/c2ccccc2Cl)sc2c1CCC2	17023310	XSLKZOBOQKJJAW-GIJQJNRQSA-N	286.787	4.512	30	40	CJEB	
c1ccc(/N=C2/c3ccccc3CN2c2ccccc2)cc1	104300610	NYFZFDOLBPSPCL-MRCUWXFGSA-N	284.362	4.785	30	40	CJEB	
C#Cc1cccc(OCc2ccc(Cl)cc2Cl)c1	199742998	MQVYHTSEIADBTL-UHFFFAOYSA-N	277.150	4.554	30	40	CJEB	
CCCCCNc1nc(CCCC)c2c(c1C#N)CCCC2	20827470	PSVAGDACHUWMDK-UHFFFAOYSA-N	299.462	4.777	30	40	CJEB	
CCCCCCCNCCOc1ccc(C(C)(C)C)cc1	100027308	YLDAGJAADMGYAO-UHFFFAOYSA-N	291.479	4.923	30	40	CJEB	
CCCCCCCNCc1cccc(OCCC)c1	100027352	KQPWTSAEQXCXBR-UHFFFAOYSA-N	263.425	4.535	30	40	CJEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N\c2ccc(Cl)cc2)c1	100475955	HAPTVQCSVZNXJI-PXNMLYILSA-N	295.125	4.652	30	40	CJEB	
CN(C)c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1	65318	VBTJHYPTNGCTQT-VCHYOVAHSA-N	293.197	4.810	30	40	CJEB	
C=CCNc1nc(-c2cccc3ccccc23)cs1	12622350	BEBSAZJAKLYUDS-UHFFFAOYSA-N	266.369	4.561	30	40	CJEB	
CCCCc1c(C)nc2ccccc2c1SCCC#N	13284498	CBINABLKWMLDTQ-UHFFFAOYSA-N	284.428	4.892	30	40	CJEB	
COc1ccccc1/C=N\c1cc(C(C)C)c(O)cc1C	17288038	DPJQTLDKNGEWFN-ODLFYWEKSA-N	283.371	4.583	30	40	CJEB	
N#CCCCSc1nc2ccccc2n1C1CCCCC1	32721572	WFHARYYZWOJBKJ-UHFFFAOYSA-N	299.443	4.937	30	40	CJEB	
O=C1C=C(Nc2ccc(Cl)cc2)C[C@@H](c2ccccc2)C1	74582	JPNCISKYZIWZEF-CQSZACIVSA-N	297.785	4.783	30	40	CJEB	
Clc1cccc(CON=C2CCCCCC2)c1	22115833	DLPQATRVAWGHET-UHFFFAOYSA-N	251.757	4.567	30	40	CJEB	
CC(C)[C@H]1CC[C@H](C)/C(=C/c2ccc(Cl)cc2)C1=O	33662802	IHYARCZAYSTOJD-PHHZVBRBSA-N	276.807	4.995	30	40	CJEB	
O=C(/C=C/c1cccc2ccccc12)c1cccs1	16406460	VEBMVKFCWFEXEK-ZHACJKMWSA-N	264.349	4.797	30	40	CJEB	
CC(C)c1ccc(/C=C\C(=O)c2ccc(F)cc2)cc1	17023044	NGTYCIGSOLIIRF-XGICHPGQSA-N	268.331	4.845	30	40	CJEB	
Cc1cccc(/N=C/c2ccc3ccccc3c2O)c1C	32101641	MQZUWBPJKGVXCD-UDWIEESQSA-N	275.351	4.913	30	40	CJEB	
CCOc1ccc(/C=C/C(=O)c2ccccc2Cl)cc1	58732741	FQKHUBLVPCQPBQ-FMIVXFBMSA-N	286.758	4.635	30	40	CJEB	
CCCCCCCCCCCCCCOC(=O)[C@@H](C)O	85911479	BORJONZPSTVSFP-MRXNPFEDSA-N	286.456	4.612	30	40	CJEB	
Cc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1C	197601978	DOZXQLJRWHUXIX-QGZVFWFLSA-N	291.394	4.746	30	40	CJEB	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1cccs1	4309844	FCEHZESLNMUDKA-VMPITWQZSA-N	282.286	4.663	30	40	CJEB	
COc1ccc2c(c1)CC/C(=C\c1cc(C)ccc1C)C2=O	8491587	QCZCCUAGJGXZPO-LFIBNONCSA-N	292.378	4.525	30	40	CJEB	
CCOc1ccc(C(=O)/C=C/Nc2c(C)cccc2C)cc1	51318779	AEWPAQCXGSJFJU-OUKQBFOZSA-N	295.382	4.511	30	40	CJEB	
FC(F)(F)/C=C/[S+](c1ccccc1)c1ccccc1	95698487	NLLMSLFZEDKGCW-VAWYXSNFSA-N	281.322	4.799	30	40	CJEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc(Cl)c(Cl)c2)c1	296863	GNWNUWVXWZYBFO-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1	6566471	LERNBGXGOPQUTK-JXMROGBWSA-N	290.284	4.910	30	40	CJEB	
C#CCOC(=O)/C=C(C)/C=C\C[C@@H](C)CCCC(C)C	299888345	FZRBKIRIBLNOAM-KJXOFRSWSA-N	276.420	4.518	30	40	CJEB	
C=CCOc1ccc(CNc2cccc(C)c2)cc1OCC	409137461	XKMIOPWATYTQIS-UHFFFAOYSA-N	297.398	4.571	30	40	CJEB	
C=C[C@H](c1ccccc1)c1cc2c(cc1OCCC)OCO2	1581579	RWZWHRRVWGHSGA-OAHLLOKOSA-N	296.366	4.522	30	40	CJEB	
C=CCNc1nc(-c2cc3cc(Cl)ccc3o2)cs1	3126532	XHDYSQROHSREJS-UHFFFAOYSA-N	290.775	4.808	30	40	CJEB	
CCCCCCCCCCCCN1CCCCC1=O	97949423	ZMMAJYFZROOPPS-UHFFFAOYSA-N	267.457	4.920	30	40	CJEB	
Cc1ccc([C@@H](c2ccccc2)C(CC#N)CC#N)cc1	17014754	SNWKNVGMEDCTCZ-LJQANCHMSA-N	274.367	4.570	30	40	CJEB	
CCCCCCCCCCSc1ncnc2nc[nH]c12	59702749	IZEYPLNZOVRJBO-UHFFFAOYSA-N	292.452	4.586	30	40	CJEB	
C[C@]12CC[C@H](C#N)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12	253596678	UUPROOABQTVHJK-BQXAKZCVSA-N	299.458	4.738	30	40	CJEB	
Cc1ccc(/N=C\c2cccn2-c2ccccc2)c(C)c1	408853713	QZHXZWJDVOONIX-ZHZULCJRSA-N	274.367	4.845	30	40	CJEB	
CCN(CC)c1ccc(/N=C/c2ccc(Cl)s2)cc1	408965435	HMYOFFIEGCMZRJ-GZTJUZNOSA-N	292.835	4.998	30	40	CJEB	
C=CCCCCCCCCC(=O)Nc1ccccc1OC	4199245	GDLMMSIWAXMZCG-UHFFFAOYSA-N	289.419	4.941	30	40	CJEB	
N#Cc1ccc(OCc2ccc(F)cc2Cl)c(Cl)c1	42297944	AEQQZOXBPOXBGW-UHFFFAOYSA-N	296.128	4.583	30	40	CJEB	
CC(C)[C@@H]1CC[C@@H](C)C(=CC(=O)c2ccccc2)C1	2049241056	WKPZMAJNEQZHGS-GDBMZVCRSA-N	256.389	4.888	30	40	CJEB	
C=C(C)C(=O)OCc1cc2ccccc2c2ccccc12	47552	SKCCBBCEVTUWBS-UHFFFAOYSA-N	276.335	4.612	30	40	CJEB	in-vitro
CCCCCC[C@](C)(O)C#Cc1cc(F)cc(Cl)c1	95633336	BTLPYBWXYRZASZ-INIZCTEOSA-N	282.786	4.552	30	40	CJEB	
C[S@+]1C=Cc2ccccc2[C@H]1c1ccc(Cl)cc1	104168559	YQMUMUFWBBFSGX-SJLPKXTDSA-N	273.808	4.662	30	40	CJEB	
Cc1ccc(/N=C(Cl)/C=C/c2ccccc2)cc1	104251538	WTDMJIQTKGHNNQ-QOSVHFDMSA-N	255.748	4.977	30	40	CJEB	
C=CCOc1ccccc1CNc1cccc(Cl)c1C	37196606	HRASOTKOJMMBMN-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
CCCCCCC/C=C/c1cccc(O)c1C(=O)OC	97976249	ZATVVCGKLIDKBZ-PKNBQFBNSA-N	276.376	4.553	30	40	CJEB	
Fc1ccc(CS/C(S)=N/c2ccc(F)cc2)cc1	6512358	IDENYHKRFISLHI-UHFFFAOYSA-N	295.379	4.816	30	40	CJEB	
Cc1cc(/C=N\c2ccc3ccccc3c2)cc(C)c1O	109999768	HHOJLUKTSAJXDU-NDENLUEZSA-N	275.351	4.913	30	40	CJEB	
CCCCCCCCCc1ccc([C@@H](C)NN)cc1	199537342	FURKUXHPBPRXDP-OAHLLOKOSA-N	262.441	4.504	30	40	CJEB	
CCCCCCCCNc1ccc(C(=O)OCC)cc1	1723605	CYTUNEIXWQUYDZ-UHFFFAOYSA-N	277.408	4.636	30	40	CJEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/C(=O)c1ccccc1Cl)C2	6394787	FUIFKMZSXCYIPQ-XKDIDDNBSA-N	289.806	4.767	30	40	CJEB	
C(=N/N(Cc1ccccc1)c1ccccc1)\c1ccccc1	9028145	MNSMWDJATBUBDS-LTGZKZEYSA-N	286.378	4.727	30	40	CJEB	
CCCCOc1ccc(C=Nc2ccc(C(C)=O)cc2)cc1	255991681	OCSNPDHAHJRADR-UHFFFAOYSA-N	295.382	4.819	30	40	CJEB	
c1ccc(N/N=C2\CCCC[C@@H]2C2CCCCC2)nc1	4825007	QWVIKGOXEJVEFU-ZBQKJFDRSA-N	271.408	4.620	30	40	CJEB	
Cc1ccccc1NN=C1c2ccccc2-c2ccccc21	4922553	KTLIFQDFCGKQEQ-UHFFFAOYSA-N	284.362	4.840	30	40	CJEB	
CCCOc1ccccc1/C=N/c1cccc(C)c1C	6943346	MMRSSPRMEANYAV-CPNJWEJPSA-N	267.372	4.843	30	40	CJEB	
CC[C@@H](C)/C(=N/c1ccc(Cl)c(Cl)c1)N(C)C	104364751	YETCOPHNOQIHKS-FWNMULTISA-N	273.207	4.631	30	40	CJEB	
CCOC(=O)c1ccc(/N=C/c2ccc(C(C)C)cc2)cc1	131123	YUVFLNRRSKHPJB-DEDYPNTBSA-N	295.382	4.737	30	40	CJEB	
O=C1/C(=C/c2cccc3ccccc23)Cc2ccccc21	1043752	RQGPJWXDRZLKDH-SFQUDFHCSA-N	270.331	4.662	30	40	CJEB	
N#Cc1ccc2c(ccn2Cc2ccc3ccccc3c2)c1	216945610	QHFRKPKPVOKZLR-UHFFFAOYSA-N	282.346	4.714	30	40	CJEB	
CCN(CC)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1	136664	DMEVDAIAXZGPIU-DEDYPNTBSA-N	291.398	4.765	30	40	CJEB	
CCCCCCCCCCCCSC1=NCCN1	1686308	UAJHYEQEXZNPOT-UHFFFAOYSA-N	270.486	4.600	30	40	CJEB	
CC[C@@H](/N=C(/S)NC1CCCCC1)c1ccc(C)cc1	7619660	CPXKBJJTCAILMC-MRXNPFEDSA-N	290.476	4.654	30	40	CJEB	
C[C@@H](N[C@H](C#N)c1cccc2ccccc12)c1ccccc1	26899067	OHLWVWCLGKLJJT-FOIQADDNSA-N	286.378	4.755	30	40	CJEB	
CC(C)=CC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F	575360594	JMNOCYPGSZUSAJ-UHFFFAOYSA-N	296.210	4.873	30	40	CJEB	
C[C@@]12CCC(=O)C=C1CC[C@H]1C3=CCC[C@@]3(C)CC[C@@H]12	2049238293	DDMOWPVLHPYMKT-DSLXNQLJSA-N	270.416	4.829	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1c(Cl)cccc1Cl	13827265	ZFNGUAJSNKXMOI-MDZDMXLPSA-N	277.150	4.890	30	40	CJEB	
Cc1ccc(Cl)cc1N/C=C/C(=O)c1ccc(F)cc1	17087100	RCRQONLFFQIBJD-CMDGGOBGSA-N	289.737	4.596	30	40	CJEB	
CCC(/C=C\c1ccccc1)=N\Nc1ccc(C)cc1	31772544	HWAMKKWDCYOCFE-MYRHIGEGSA-N	264.372	4.886	30	40	CJEB	
C[C@@H]1C(=O)/C(=C/c2ccc(Cl)cc2)[C@H]2C[C@@H]1C2(C)C	35877704	PXJGEAZXDDGPDF-OPRDISBBSA-N	274.791	4.605	30	40	CJEB	
Oc1ccc(/N=C/c2cccn2-c2ccc(Cl)cc2)cc1	59248452	JFOLPDSURMGXFI-XDHOZWIPSA-N	296.757	4.587	30	40	CJEB	
Cc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)o1	71977082	ZQBPINLHHFEZII-FNORWQNLSA-N	281.138	4.791	30	40	CJEB	
Oc1ccc2ccccc2c1/C=N\c1cccc(Cl)c1	86053381	NAOHNCHHOYHAPA-ODLFYWEKSA-N	281.742	4.949	30	40	CJEB	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(C)cc1C	32100406	JQADDXCRNMONSI-FOWTUZBSSA-N	279.383	4.810	30	40	CJEB	
CC/C(C)=N\Nc1nc2c(C(F)(F)F)cccc2s1	57327453	CEYKXEANIVXMIU-IDUWFGFVSA-N	287.310	4.513	30	40	CJEB	
C(#Cc1ccccc1)/C(=N\c1ccccc1)c1ccccc1	6996133	VHNQBHKMUZAEOR-QURGRASLSA-N	281.358	4.859	30	40	CJEB	
Cc1cccc(/C=C/C(=O)c2ccc(C)c(C)c2)c1	32105409	CKZSMHXOHLJPQJ-CSKARUKUSA-N	250.341	4.508	30	40	CJEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(Cl)c(C)c1	95631674	OIQORZMHYLHXKY-WBVHZDCISA-N	278.823	4.577	30	40	CJEB	
CC(C)(Cl)C#Cc1ccc(-c2ccccc2)cc1	95632823	NRFAXNMOXVRNMC-UHFFFAOYSA-N	254.760	4.723	30	40	CJEB	
CCn1c(C)cc(/C=N/c2cc(Cl)ccc2OC)c1C	409093713	AQGGRRZJEXPQRT-VCHYOVAHSA-N	290.794	4.537	30	40	CJEB	
C#CCOc1ccc(CNc2ccc(C)cc2C)cc1Cl	409115078	IHPKWBOGOBQXQP-UHFFFAOYSA-N	299.801	4.581	30	40	CJEB	
C=CCCCCCCCCCOc1ccc(CO)cc1	19075544	FHHWVGTXFNZZOZ-UHFFFAOYSA-N	276.420	4.865	30	40	CJEB	
O=C(/C=C\c1ccc(Cl)cc1Cl)c1ccccc1	32063342	KAJZFXZLJBACNX-CLFYSBASSA-N	277.150	4.890	30	40	CJEB	
CC(=C/c1ccccc1)/C=C/C(=O)c1ccnc(Cl)c1	95997438	CKTSEVLGRUTHGK-ZXAHDXGASA-N	283.758	4.577	30	40	CJEB	
CCCCCCCc1ccc(/C(C)=C/C(=O)O)cc1	3108541	NDKSRUPCDJRIFZ-BUHFOSPRSA-N	260.377	4.687	30	40	CJEB	
C=CCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1	4114040	TYJGUFSRTBJWNO-ISLYRVAYSA-N	297.314	4.965	30	40	CJEB	
Nc1ccccc1/N=C/c1ccc(-c2ccc(Cl)cc2)o1	5331501	KAPYOHQZUAJNOX-RGVLZGJSSA-N	296.757	4.933	30	40	CJEB	
CCCCCCCCC/C=N/Nc1ccc([N+](=O)[O-])cn1	95811696	LRWOXRJIQZJGOF-SFQUDFHCSA-N	292.383	4.528	30	40	CJEB	
CCn1nc(C)c(/N=C/c2ccc(Cl)cc2Cl)c1C	408975201	KIBRLCFQQSSFTJ-CAOOACKPSA-N	296.201	4.577	30	40	CJEB	
C=C(C)CCC[C@H](C)CCOC(=O)c1ccccc1	3845690	WAMANGVSGOBEEJ-HNNXBMFYSA-N	260.377	4.616	30	40	CJEB	biogenic
C(=C\Cc1ccccc1)\C=N/N=C\C=C\Cc1ccccc1	16951264	UEZPWQLMSIKLID-FBOSBHMGSA-N	288.394	4.641	30	40	CJEB	
C(#C[C@@H](Nc1ccccc1)c1ccccc1)c1ccccc1	38352443	YOPGOHAFTCICOM-OAQYLSRUSA-N	283.374	4.892	30	40	CJEB	
CCCCCCCCNCc1ccc(OCC)c(OC)c1	100048757	XWYZLXJGDWZWMC-UHFFFAOYSA-N	293.451	4.544	30	40	CJEB	
C[C@H]1CCC/C(=C/Nc2cccc(Cl)c2Cl)C1=O	409178146	FCGFAAJKHFBMOJ-CUQRQBARSA-N	284.186	4.678	30	40	CJEB	
Oc1ccc2ccccc2c1/C=N\Sc1ccccc1	104191038	RQLCOXRPGWDJMF-PDGQHHTCSA-N	279.364	4.672	30	40	CJEB	
C=CC[C@H](NCc1ccccc1)c1ccc(Cl)cc1	3315257	PDPJYNHHYJDVRH-KRWDZBQOSA-N	271.791	4.747	30	40	CJEB	
CC/C(=N/Nc1ccc2ccccc2n1)c1ccc(F)cc1	57411561	GFWGCENRKPZUJY-PGMHBOJBSA-N	293.345	4.600	30	40	CJEB	
C=CCn1c([C@@H](C)Oc2cccc(C)c2)nc2ccccc21	6753141	UTWNHJDMKKNYKQ-OAHLLOKOSA-N	292.382	4.671	30	40	CJEB	
CCCC/N=C(/S)Nc1ccccc1Cc1ccccc1	13684906	RYDBWNOTXUWYPC-UHFFFAOYSA-N	298.455	4.775	30	40	CJEB	
CCN(CC)CC#CCC(c1ccccc1)c1ccccc1	38483193	ZFAMAUAHFLXNKF-UHFFFAOYSA-N	291.438	4.554	30	40	CJEB	
CC(C)(C)C(=C[S@@](=O)/N=C\c1ccccc1)C(C)(C)C	104297602	IFJIHDZDVFQSKL-SQWSFHKJSA-N	291.460	4.745	30	40	CJEB	
C=C(C)C/C(=C/C(C)(C)OC[C@@H]1CO1)[Si](C)(CC)CC	195796631	APKMOUKSGRCMDB-CNYBTUBUSA-N	296.527	4.731	30	40	CJEB	
Cc1cc(C=Nc2ccccc2)c(O)c(C(C)(C)C)c1	251026716	WNYPSNWCSWMFEE-UHFFFAOYSA-N	267.372	4.749	30	40	CJEB	
O=[N+]([O-])c1cccc(/C=N\c2cccc(Cl)c2Cl)c1	2164843	XTJVPSSTGZWXLC-PXNMLYILSA-N	295.125	4.652	30	40	CJEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1[C@H](C#N)CC2=O	118929173	NKIRDXHQPLJLPM-WACYPHKTSA-N	299.458	4.738	30	40	CJEB	
Cc1ccc(/N=C\c2c(O)ccc3ccccc23)cc1	17311149	FLLXNRWVERXYJX-UNOMPAQXSA-N	261.324	4.604	30	40	CJEB	
CCOc1cc(C)c(/C=N\Nc2ccccc2)cc1C(C)C	408856192	PNJOKRJMRFIXME-MOSHPQCFSA-N	296.414	4.963	30	40	CJEB	
Cc1cccc(N/N=C/c2ccc(Cl)c(Cl)c2)c1	4925963	HJUYBGWRUDTZPV-RQZCQDPDSA-N	279.170	4.748	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(Br)cc2)c(C)c1	59518954	SNVQFGJYLJCWMM-LICLKQGHSA-N	288.188	4.817	30	40	CJEB	
CCCCCCCNC(=O)/C=C/c1c(F)cccc1Cl	97965638	NWBQGDDEHPTQGV-ZHACJKMWSA-N	297.801	4.579	30	40	CJEB	
C=CCOc1ccc(/C=N/c2cccc(C)c2C)cc1	409200270	HTYLLIHHWDMUBS-CPNJWEJPSA-N	265.356	4.619	30	40	CJEB	
CC1(C)CC(=O)C2=C(C1)C[C@]1(C)CC(C)(C)C[C@@]2(C#N)C1	345277	RTBUNDDURLADET-MOPGFXCFSA-N	285.431	4.802	30	40	CJEB	
Fc1ccc(N/N=C/C(Cl)=C/c2ccccc2)c(F)c1	3254876	DOIVCCJHVAQJIN-BSHSOUCVSA-N	292.716	4.642	30	40	CJEB	
CC(C)(C)c1cccc(C(=O)/C=C/c2ccccc2)c1	575357700	MMQPHIXIEHAWNK-OUKQBFOZSA-N	264.368	4.880	30	40	CJEB	
C=C(C)C[C@H](N[C@@H](C)c1ccco1)c1ccccc1	4298749	OLLUPEAIUMBQDV-HOCLYGCPSA-N	255.361	4.638	30	40	CJEB	
Clc1ccc2c(N/N=C/C3CCCCC3)ccnc2c1	5897452	VXJDAYCLPPVVNX-YBFXNURJSA-N	287.794	4.866	30	40	CJEB	
CCOc1ccccc1/C=C/C(=O)c1ccc(CC)cc1	32126698	SMAQXNKMVNRRCM-BUHFOSPRSA-N	280.367	4.544	30	40	CJEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(Cl)c(Cl)c1	95633456	FWKXMJJKJGMXNP-IAQYHMDHSA-N	285.214	4.532	30	40	CJEB	
CC1=C2CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]2CC1	263591487	VBXVNLLGCLHXDG-WJFTUGDTSA-N	270.416	4.829	30	40	CJEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(C(C)C)cc1	95633087	YQURETIMEIHMQW-MJGOQNOKSA-N	272.432	4.739	30	40	CJEB	
CCCCCCCCCCOC(=O)c1ccccc1O	1696938	DEFZNQKDYOBMGU-UHFFFAOYSA-N	278.392	4.690	30	40	CJEB	
CCn1c(C)cc(/C=N/c2ccc(F)c(Cl)c2)c1C	409075496	WJKLNIXJVTUXBJ-GIJQJNRQSA-N	278.758	4.668	30	40	CJEB	
C=C(Br)Cc1ccc(SC(F)(F)F)cc1	1848444237	AYDUMOVBIKUMHR-UHFFFAOYSA-N	297.139	4.750	30	40	CJEB	
CS/C(=N/c1ccccc1)Nc1ccc(F)c(Cl)c1	17093276	VCYLTIQHIGBYKB-UHFFFAOYSA-N	294.782	4.942	30	40	CJEB	
CSC(=Nc1nc2cc(Cl)ccc2s1)SC	57352486	JWTUEGIWCMBYSG-UHFFFAOYSA-N	288.850	4.663	30	40	CJEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](C#N)CC[C@@]43C)[C@@H]1CCC2=O	118915109	UUPROOABQTVHJK-QVSCJOEQSA-N	299.458	4.738	30	40	CJEB	
Cc1cc(/C=N/c2cccc3ccccc23)cc(C)c1O	6281094	RRIIWBGFDXTIOY-UDWIEESQSA-N	275.351	4.913	30	40	CJEB	
Cc1ccccc1/C=C/C(=O)c1cccc(Cl)c1	6340616	WROFZEMYEJVFHE-MDZDMXLPSA-N	256.732	4.545	30	40	CJEB	
CCCCCCCCCCCCCC[C@]1(C(=O)O)CO1	36338585	FGIJQXGDQVNWKH-QGZVFWFLSA-N	284.440	4.931	30	40	CJEB	in-man
CCCCCCCCOC(=O)/C=C\c1ccc(OC)cc1	100018923	PCQLCJLFQGMYHD-KAMYIIQDSA-N	290.403	4.612	30	40	CJEB	
CCCc1c(C)nc(N)c(C#N)c1-c1ccc(C(C)C)cc1	34955966	XAAVMXTUVZBHBH-UHFFFAOYSA-N	293.414	4.587	30	40	CJEB	
COc1ccc2c(c1)CC/C(=C/c1ccc(Cl)cc1)C2=O	104776	WHUMXSJINGHNDG-UVTDQMKNSA-N	298.769	4.561	30	40	CJEB	
CCCCCCCCCCC(=O)Nc1nccs1	2057638	DRVBSQVYJWJBKY-UHFFFAOYSA-N	268.426	4.612	30	40	CJEB	
COc1ccc2ccccc2c1C(=O)/C=C\c1ccccc1	4748129	JZZBWIKGCLNJCQ-QBFSEMIESA-N	288.346	4.745	30	40	CJEB	
CC(C)(C)C(=C[S@@](=O)/N=C/c1ccccc1)C(C)(C)C	18066082	IFJIHDZDVFQSKL-YWFITGJYSA-N	291.460	4.745	30	40	CJEB	
C(=N\c1ccccc1)\C1=C(Nc2ccccc2)CCC1	104226333	VIMFOEGMIZDYIT-RGEXLXHISA-N	262.356	4.939	30	40	CJEB	
O=C(ON=C1CCCC1)c1sc2ccccc2c1Cl	138186	CXAULZWSYSWLJZ-UHFFFAOYSA-N	293.775	4.642	30	40	CJEB	
Cc1ccc(/C=N/c2cc(C(C)C)c(O)cc2C)cc1	18098838	LETVAFJHBPTCKT-YBFXNURJSA-N	267.372	4.883	30	40	CJEB	
C(=N/c1ccccc1)\c1nc(-c2ccccc2)n2ccccc12	1448678	VOXUKQVTBOXBII-RCCKNPSSSA-N	297.361	4.752	30	40	CJEB	
O=C1/C(=C/C=C/c2ccccc2)Sc2ccccc21	216348982	BBHWWXXVFAEAHQ-FLIHGVEMSA-N	264.349	4.572	30	40	CJEB	
O=C1C[C@@H](c2ccccc2)CC2=C1C=C1C2=Nc2ccccc21	17024266	MFVIKQSPFFXKDS-AWEZNQCLSA-N	297.357	4.613	30	40	CJEB	
CCCCCCCCOc1ccc(Cl)cc1C=O	59131269	DUVPNEZCPYKKCT-UHFFFAOYSA-N	268.784	4.892	30	40	CJEB	
N#Cc1nc(-c2ccccc2)oc1Sc1ccc(F)cc1	80344596	CJLCMPVRRPERAJ-UHFFFAOYSA-N	296.326	4.504	30	40	CJEB	
C(=N\C(/N=C/c1ccccc1)c1ccccc1)\c1ccccc1	100062593	VUYRFIIFTJICNA-SWRBISBUSA-N	298.389	4.923	30	40	CJEB	
N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccccc1F	100914373	XLQHYCDRKMVOOJ-CIAFOILYSA-N	290.297	4.708	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccc(C(=O)CC)cc2)cc1	2166541	GALZZRGEIOWFOX-XSFVSMFZSA-N	295.382	4.819	30	40	CJEB	
O=C(/C=C/Oc1ccc(Cl)cc1)c1ccc(Cl)cc1	2556103	HMJXMEHXWHISEZ-MDZDMXLPSA-N	293.149	4.769	30	40	CJEB	
N#Cc1cc(-c2ccccc2)[nH]c1-c1nccc2ccccc12	13152226	SDDXNUASCRUNBK-UHFFFAOYSA-N	295.345	4.769	30	40	CJEB	
C/C(Nc1cccc2ccccc12)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C	100750160	XFVXJCUKDGDYGB-OWTRVTINSA-N	291.394	4.771	30	40	CJEB	biogenic
C#CCCCCC#CCCCCC#CCCCCC#C	95889566	IGIBMDAYUGTBTI-UHFFFAOYSA-N	266.428	4.941	30	40	CJEB	
CCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)F	98210407	HMGKWDKYLWEYAV-VOTSOKGWSA-N	266.200	4.956	30	40	CJEB	
CC/C(=N/N=C(/S)Nc1cccc(C)c1)c1ccccc1	27905	YXRSTZXRGIBZBD-MNDPQUGUSA-N	297.427	4.507	30	40	CJEB	
CC(C)c1ccc(/C=C/C(=O)c2cccs2)cc1	32109166	HMXKUIXZQRGHII-JXMROGBWSA-N	256.370	4.768	30	40	CJEB	
Cc1ccc(C)c(/N=C\c2cc([N+](=O)[O-])ccc2Cl)c1	101380986	YFHCNFBFEPPFGQ-MFOYZWKCSA-N	288.734	4.616	30	40	CJEB	
Cc1ccc2c(c1)/C(=N\c1ccccc1)c1cc(C)cnc1-2	13301388	UWOHZPIADBJSOP-LSDHQDQOSA-N	284.362	4.848	30	40	CJEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1ccccc1Cl	4934620	PKGOCCCUGHYBGA-VCHYOVAHSA-N	283.762	4.576	30	40	CJEB	
COc1cccc(C(=O)/C=C/c2ccc(C(C)C)cc2)c1	71977055	CKVJZMWBLYMMST-FMIVXFBMSA-N	280.367	4.715	30	40	CJEB	
CC(C)=CC(=O)c1ccc(C(F)(F)F)c(Cl)c1	575360992	ZANJDBLLHMANEN-UHFFFAOYSA-N	262.658	4.508	30	40	CJEB	
CC(C)(C)n1cnc2cc(/N=C/c3cccs3)ccc21	549790	PZMLOZAKTQEKAG-LICLKQGHSA-N	283.400	4.603	30	40	CJEB	
Oc1c(/C=N/c2ccc(Cl)cc2)ccc2ccccc12	32101572	IKPVCWGJQXIOEF-YBFXNURJSA-N	281.742	4.949	30	40	CJEB	
O=C(/C=C\c1ccc(F)cc1)c1ccc2ccccc2c1	33376699	BCVIZJTYUVWPOB-GHXNOFRVSA-N	276.310	4.875	30	40	CJEB	
Fc1cccc(/N=C/c2ccc(N3CCCCC3)cc2)c1	408960013	HZPNMWLOHWTTAG-XSFVSMFZSA-N	282.362	4.567	30	40	CJEB	
Cc1ccc(N/C=C/C(=O)[C@@]2(C)CC[C@H](C)C2(C)C)cc1	4235362	QQWKZFTXPAXXIF-DKLFZZQDSA-N	285.431	4.952	30	40	CJEB	
CCN(CC)/N=C\c1c2ccccc2cc2ccccc12	31870739	JBECARDKNUOKGS-ZHZULCJRSA-N	276.383	4.669	30	40	CJEB	
Cc1cccc(Cl)c1/N=C/c1cc(Cl)ccc1O	44835787	AUVYUTYJGJHVOZ-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
Cc1ccc(Nc2oc(-c3ccc(C)cc3)nc2C#N)cc1	1509837	FBKBKRURAQZUQK-UHFFFAOYSA-N	289.338	4.574	30	40	CJEB	
C=C[C@]1(C)CC[C@@]2(C)C3=CC(=O)O[C@@H]3C(C)(C)CC[C@@H]2C1	15216287	HJTIEBXNTWYKEY-ZFKCKOODSA-N	288.431	4.657	30	40	CJEB	biogenic
Cc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	96006204	FLLXNRWVERXYJX-XDHOZWIPSA-N	261.324	4.604	30	40	CJEB	
O=C1/C(=C/c2ccc(F)cc2)CC/C1=C\c1ccc(F)cc1	4482199	CKZMWJORQGFJMR-JOBJLJCHSA-N	296.316	4.795	30	40	CJEB	
C=C[C@@H](c1ccccc1)c1cc2c(cc1OCCC)OCO2	5785288	RWZWHRRVWGHSGA-HNNXBMFYSA-N	296.366	4.522	30	40	CJEB	
C=C1CC[C@@H]2[C@H](c3c(C)c(O)c4c(c31)C(=O)[C@H](C)C4)C2(C)C	31759241	BMHPRIPRPDSKRK-OMXAPOSASA-N	296.410	4.622	30	40	CJEB	biogenic
O=[N+]([O-])c1cc(/C=N\c2ccccc2Cl)ccc1Cl	101396239	ZZDBRWIHKBDEAK-PXNMLYILSA-N	295.125	4.652	30	40	CJEB	
Cc1cc(/C=N/c2ccc(F)cc2)c(C)n1-c1ccccc1	408738135	PWOAEPFSBPFPMV-FYJGNVAPSA-N	292.357	4.984	30	40	CJEB	
CCC(CC)c1nc(C#N)c(N[C@@H](C)c2ccccc2)o1	352096	KMYFLFUWXSRAQB-LBPRGKRZSA-N	283.375	4.623	30	40	CJEB	
CCCCCCCCCC[C@@H](O)CCCCC(=O)O	85858222	DLMIUMCETWCTHV-OAHLLOKOSA-N	272.429	4.523	30	40	CJEB	in-vitro
N#Cc1ccc(N=[N+]=[N-])cc1SCc1ccccc1	15240288	FHKGJESKAQQVCG-UHFFFAOYSA-N	266.329	4.792	30	40	CJEB	
Cc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1	17005192	GTYAXENHVWQUET-BJMVGYQFSA-N	256.732	4.545	30	40	CJEB	
COc1ccc(/C=N/CC23CC4C[C@H](CC[C@H](C4)C2)C3)cc1	13799401	TZCAEOIBKYCLBL-ZEUMWFIGSA-N	297.442	4.721	30	40	CJEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C\CCc1ccccc1	100366939	LCGNUGFTJCILKL-IZVVPPCGSA-N	268.400	4.571	30	40	CJEB	
CC(C)c1ccc(-c2c(C#N)c(S)nc3c2CCC3)cc1	6347653	CCMHOAXYXZIOAH-UHFFFAOYSA-N	294.423	4.521	30	40	CJEB	
CCOc1cccc(/C=N/c2cccc(C(C)C)c2)c1O	44835966	MYZYCQFAQDPMGS-XDHOZWIPSA-N	283.371	4.665	30	40	CJEB	
CSC(/C=C\c1ccccc1)=N/c1ccccc1	104204362	KGDXVHCSIVRCDZ-XKALYWTKSA-N	253.370	4.793	30	40	CJEB	
Oc1ccc2ccccc2c1/C=N\c1ccc(F)c(F)c1	105861148	XXJZIUWHEAOTHZ-JMIUGGIZSA-N	283.277	4.574	30	40	CJEB	
CC(C)=CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	575360569	GIUPSIHEIBHLOI-UHFFFAOYSA-N	296.210	4.873	30	40	CJEB	
CC[C@@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccccc1	1577861	DYVQSJVLMSWWDO-RBUKOAKNSA-N	276.379	4.853	30	40	CJEB	
O[C@@H](/C(=N/c1ccccc1)c1ccccc1)c1ccccc1	18175957	ZHTOXPUFUPXHPZ-YDJIHCHBSA-N	287.362	4.541	30	40	CJEB	
CC(C)c1nc(NC2CCCCC2)c(C#N)c2c1CCCC2	20827043	QWBYUJRGNNHETQ-UHFFFAOYSA-N	297.446	4.700	30	40	CJEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(Cl)cc1C	95633418	VVSHFFQVUOBCAA-PBHICJAKSA-N	278.823	4.577	30	40	CJEB	
CCCCCCCCCCCCCC(=O)OCCN(C)C	100292139	WVTLMDGNANZSAT-UHFFFAOYSA-N	299.499	4.792	30	40	CJEB	
CCc1ccc(/N=C\c2c(C)n(C)c3ccccc23)cc1	408820411	VZIJUHHQNRZXCB-MOSHPQCFSA-N	276.383	4.800	30	40	CJEB	
C(=N/c1ccc2c(c1)oc1ccccc12)\c1ccncc1	64393	ZGDMLPJJRGODIC-UDWIEESQSA-N	272.307	4.732	30	40	CJEB	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(Cl)c1	32100389	DDEUYOFOIPQMTQ-JLHYYAGUSA-N	285.774	4.847	30	40	CJEB	
CCc1ccc(C(=O)/C=C/Nc2ccc(F)c(C)c2)cc1	33680796	KAHOFXZPEOSCJS-ZHACJKMWSA-N	283.346	4.505	30	40	CJEB	
c1ccc([C@@H]2OC2(c2ccccc2)c2ccccc2)cc1	1873164	LJYNYLMLKGMXCC-IBGZPJMESA-N	272.347	4.702	30	40	CJEB	
CC(C)c1ccc(C(=O)/C=C/Nc2ccc(F)cc2)cc1	51318666	SSDYRZQTGBDGLZ-VAWYXSNFSA-N	283.346	4.758	30	40	CJEB	
CC1(C)C/C(=C/c2ccccc2)C(=O)c2ccccc21	1744765	QWWUWPNHRLBCLZ-QINSGFPZSA-N	262.352	4.634	30	40	CJEB	
CCCCCCCCc1ccc(C(=O)CCC(=O)O)cc1	2555766	OHBXTBNWHICXSV-UHFFFAOYSA-N	290.403	4.637	30	40	CJEB	
Clc1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1	15226128	DABARJCEYUKZCZ-YBFXNURJSA-N	273.807	4.728	30	40	CJEB	
CCSC1=CC(=O)C[C@@H](c2ccc(Cl)cc2)S1	26896907	HUBMCSIKWVLJLD-LBPRGKRZSA-N	284.833	4.682	30	40	CJEB	
CCCCC[C@@H](O)C#Cc1ccc(-c2ccccc2)cc1	95632818	CJBGHVGJICGYIH-HXUWFJFHSA-N	278.395	4.646	30	40	CJEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(C(C)C)cc1	95633088	YQURETIMEIHMQW-HKUYNNGSSA-N	272.432	4.739	30	40	CJEB	
C=CCCC(=O)c1ccc(Cl)cc1C(F)(F)F	575361025	OAEJDZIAYLRGRO-UHFFFAOYSA-N	262.658	4.508	30	40	CJEB	
Cc1cccc(/N=C/c2ccc(Br)cc2)c1C	3098142	GZVCCUUPJLDLJD-LICLKQGHSA-N	288.188	4.817	30	40	CJEB	
C=CCCCCOc1c(C)cc(Br)cc1C	309192239	PFTGIDPCHOHULN-UHFFFAOYSA-N	283.209	4.801	30	40	CJEB	
CCCCc1ccc(/N=C/c2cccc(OCC)c2O)cc1	44835972	HOBKEKDRYWXYKD-XSFVSMFZSA-N	297.398	4.884	30	40	CJEB	
CCCCCCCOc1cccc(Br)c1	59089354	XFXJWARMFKJKMR-UHFFFAOYSA-N	271.198	4.798	30	40	CJEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1cccc(C)c1C)C2	100284459	BZGWOKCEFNGSIQ-BEFAXECRSA-N	283.415	4.624	30	40	CJEB	
CC(C)[C@@H]1CC[C@@H](C)/C(=C/C(=O)c2ccccc2)C1	13405211	WKPZMAJNEQZHGS-IIFMFPPTSA-N	256.389	4.888	30	40	CJEB	
Oc1ccc(Cl)cc1/C=N\c1cc(F)ccc1Cl	40477014	DNNPCIHMWJLIAK-IDUWFGFVSA-N	284.117	4.589	30	40	CJEB	
Cc1ccc(F)c(N/C=C/C(=O)c2cc(C)ccc2C)c1	44844658	NPEZRPREVYCBRX-CMDGGOBGSA-N	283.346	4.559	30	40	CJEB	
CCCOc1ccc(/C=N\c2ccc(C)cc2)cc1	104149536	NFNBCECWJFHKQU-AQTBWJFISA-N	253.345	4.534	30	40	CJEB	
CCOc1ccc(Cl)cc1/C=C1\Cc2ccccc2C1=O	409367927	OFUYVUBZIYZBFJ-GXDHUFHOSA-N	298.769	4.561	30	40	CJEB	
COc1ccc(C(=O)/C=C(\C)Nc2c(C)cccc2C)cc1	32100342	UNGFCQQIIMVAFG-NTCAYCPXSA-N	295.382	4.511	30	40	CJEB	
COc1cccc(C(=O)/C=C/Nc2ccc(C(C)C)cc2)c1	409056279	CAHSQNZQEYINRT-VAWYXSNFSA-N	295.382	4.627	30	40	CJEB	
CCCCCCCCCCCCCC[C@@]1(C(=O)O)CO1	8214438	FGIJQXGDQVNWKH-KRWDZBQOSA-N	284.440	4.931	30	40	CJEB	in-man
Cc1c(/C=N\c2ccc(F)cc2F)c2ccccc2n1C	408853962	UIXFZFPTYQZOSK-JMIUGGIZSA-N	284.309	4.516	30	40	CJEB	
CCCCc1ccc(NC(=O)Nc2ccccc2C#N)cc1	3359265	JRMYJKJUZGOIDE-UHFFFAOYSA-N	293.370	4.545	30	40	CJEB	
CC(C)(C)C1CCC(=NNc2nc3ccccc3[nH]2)CC1	4864190	NATHPVWJSXQNLT-UHFFFAOYSA-N	284.407	4.567	30	40	CJEB	
C=CCn1c(/C=C/c2ccc(F)cc2)nc2ccccc21	5545446	HPUBBQUJWCSHFL-FMIVXFBMSA-N	278.330	4.532	30	40	CJEB	
O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1ccccc1	6649467	QINQQXZTPSHRES-SDNWHVSQSA-N	291.394	4.573	30	40	CJEB	
C(=N/c1cnc2ccccc2c1)\c1ccnc2ccccc12	16951955	WETUSGAPMLZOGZ-CIAFOILYSA-N	283.334	4.534	30	40	CJEB	
CCOc1ccccc1/N=C\c1c(O)ccc2ccccc12	96006207	SIDYFSJXSZAOMQ-MOSHPQCFSA-N	291.350	4.695	30	40	CJEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(C)cc1C)C2	100281930	NTBXSPZYQRNMEA-BEFAXECRSA-N	283.415	4.624	30	40	CJEB	
Cc1ccccc1C(=O)/C=C/c1ccc(Cl)cc1	5218715	MHWAYAQTZLIPAB-DHZHZOJOSA-N	256.732	4.545	30	40	CJEB	
CCOc1ccc(N/C=C/C(=O)c2cc(C)ccc2C)cc1	44844391	ZAXHFNFOHSWNKJ-VAWYXSNFSA-N	295.382	4.511	30	40	CJEB	
CCCCCCC#CCN1CCCC[C@H]1c1cccnc1	97966187	SNZLEGRSQZFEKW-IBGZPJMESA-N	284.447	4.582	30	40	CJEB	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(C(C)C)cc1	409362231	UKVRNVNNQCFBIX-ACCUITESSA-N	283.371	4.910	30	40	CJEB	
CCCCCCCCCCc1cnc(Cl)nc1	2583434	LJRSECCCAXFYFU-UHFFFAOYSA-N	254.805	4.813	30	40	CJEB	
C[C@@H]1C(=O)/C(=C/c2ccc(Cl)cc2)[C@@H]2C[C@H]1C2(C)C	12652750	PXJGEAZXDDGPDF-JNKIREDGSA-N	274.791	4.605	30	40	CJEB	
C=C(C)COc1c(C)c(C)c(OCC(C)C)c(C)c1C	1692801	XGLAWFCOFBJHGQ-UHFFFAOYSA-N	276.420	4.910	30	40	CJEB	
C/C(=N\Nc1nc2ccccc2s1)c1ccc(C)c(C)c1	14408459	WOLVWNPUAPFJTJ-CPNJWEJPSA-N	295.411	4.749	30	40	CJEB	
CCCCCCCCCC[C@H](O)CNCc1ccccc1	100238801	BINJYVBQAWLNCW-IBGZPJMESA-N	291.479	4.668	30	40	CJEB	
CN(C/C=C/C#CC(C)(C)C)Cc1ccc2ccccc2c1	141431103	FMMRYPSASRYXIN-WEVVVXLNSA-N	291.438	4.877	30	40	CJEB	in-vitro
C=CCSc1ccccc1C(=O)Nc1cccc(C)c1C	219798188	HNQQTNSDPOYPIG-UHFFFAOYSA-N	297.423	4.834	30	40	CJEB	
C=C(C)COc1cccc(C(=O)Nc2ccc(C)cc2C)c1	8570655	LONINHPNWSNQID-UHFFFAOYSA-N	295.382	4.511	30	40	CJEB	
CCCCCCCC(=O)Nc1c(C)cccc1CC	2088174	IVNOPLJFGFPUSX-UHFFFAOYSA-N	261.409	4.856	30	40	CJEB	
C(=N\c1cccc2oc(-c3ccccc3)nc12)\c1ccco1	5604595	PHUFCXFOZJKDJS-UNOMPAQXSA-N	288.306	4.838	30	40	CJEB	
C=C(Br)CCc1cc(Cl)ccc1Cl	71795255	IPVJDBRZQUAMSH-UHFFFAOYSA-N	279.992	4.835	30	40	CJEB	
Cc1ccccc1N/C=C/C(=O)c1cccc2ccccc12	409179880	OZKBWHQHAUJVBT-BUHFOSPRSA-N	287.362	4.957	30	40	CJEB	
CCCCCCCC(=O)c1ccc(Br)cc1	2584478	QMCHXDWPJPADAK-UHFFFAOYSA-N	283.209	4.992	30	40	CJEB	in-vitro
N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1Cl	12336279	GWNZPDTZGHASFT-UHFFFAOYSA-N	283.545	4.580	30	40	CJEB	
COc1ccc(/N=C(C)\C(C)=N\c2ccc(OC)cc2)cc1	15230315	LMEYMDPIGMZWSV-LRVMPXQBSA-N	296.370	4.589	30	40	CJEB	
CCCCOc1ccc(/N=C/c2cccs2)cc1	15985672	YKWZPEXMPOURHU-FOWTUZBSSA-N	259.374	4.678	30	40	CJEB	
CCCCCCCCc1cnc(-c2ccc(O)cc2)nc1	2274534	QKHJFAHFTKYIEP-UHFFFAOYSA-N	284.403	4.752	30	40	CJEB	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccccc1	4263580	QZMAQARJRMCAPU-DHZHZOJOSA-N	276.257	4.602	30	40	CJEB	
N#Cc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1	41127479	SIABNDQMNGXROQ-UHFFFAOYSA-N	289.121	4.673	30	40	CJEB	
CCCCCCCOc1ccccc1Br	59089356	POTQPVYKVKFJGD-UHFFFAOYSA-N	271.198	4.798	30	40	CJEB	
O/N=C\c1ccccc1Oc1ccc(Cl)cc1Cl	100468172	PUMBKKHLYSHBMV-PXNMLYILSA-N	282.126	4.594	30	40	CJEB	
CCCCCCCC[C@H]1N[C@H]1CCCCCCCCO	104156515	KESAODXICHRORT-MSOLQXFVSA-N	283.500	4.800	30	40	CJEB	
CCCCCCCCCCP(=O)(OC)OC	148332472	PQDJLAHLMWEHPA-UHFFFAOYSA-N	250.319	4.613	30	40	CJEB	
CCCN1c2cc(Cl)c(C#N)cc2[C@H](C)CC1(C)C	260714676	DTWWWQIXASWCCK-LLVKDONJSA-N	276.811	4.714	30	40	CJEB	
Cc1ccc(C)c(C(=O)/C=C/C=C/c2ccccc2)c1	2679053	YVEPOGQNSMGTEN-JMQWPVDRSA-N	262.352	4.756	30	40	CJEB	
C=C(c1ccc(OC)cc1)[C@H](CC)c1ccc(OC)cc1	6003023	FSOCMCMBWWBSSE-IBGZPJMESA-N	282.383	4.911	30	40	CJEB	
Fc1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)cc1	58625397	GVCJZWATDAPDGB-XDHOZWIPSA-N	280.302	4.532	30	40	CJEB	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1cc(S)ccc1C	100246038	OCFCUQAEIDIGCQ-GXDHUFHOSA-N	297.423	4.791	30	40	CJEB	
ClC12C[C@@H]3C[C@@H](C1)CC(C/N=C/c1cccs1)(C3)C2	100872833	MVXMYQQXZQKDID-VNENMKPZSA-N	293.863	4.745	30	40	CJEB	
N#Cc1cn(Cc2ccc3ccccc3c2)c2ccccc12	216946045	PNEBMCFYFPDSGM-UHFFFAOYSA-N	282.346	4.714	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1C	409066204	MGANNVBZPJEKEX-FYJGNVAPSA-N	296.389	4.793	30	40	CJEB	
CC(C)[C@H]1CC[C@@H](C)C(=CC(=O)c2ccccc2)C1	2049241059	WKPZMAJNEQZHGS-ZBFHGGJFSA-N	256.389	4.888	30	40	CJEB	
C=C[C@](C)(CCC=C(C)C)OC(=O)/C=C\c1ccccc1	5195650	DPFUEXLIKDHJNB-FNDLEWIFSA-N	284.399	4.934	30	40	CJEB	
CCOc1ccc(/C=C/C(=O)c2ccc(CC)cc2)cc1	32126713	DGRSMLXLFPIHGY-NTEUORMPSA-N	280.367	4.544	30	40	CJEB	
CC[C@H](C)C[C@](C)(O)C#Cc1cc(Cl)cc(Cl)c1	95632896	PTQBSDHNRYZYCG-XHDPSFHLSA-N	285.214	4.532	30	40	CJEB	
CC[C@H](C)C[C@](C)(O)C#Cc1ccc(Cl)c(Cl)c1	95633457	FWKXMJJKJGMXNP-XHDPSFHLSA-N	285.214	4.532	30	40	CJEB	
O=C1/C(=C\c2cccs2)CC/C1=C\c1cccs1	144206	KPFZCKDPBMGECB-DSOJMZEYSA-N	272.394	4.640	30	40	CJEB	
CSC(=Nc1nc2ccc(Cl)cc2s1)SC	57352487	QZDMXDGBQPIJEL-UHFFFAOYSA-N	288.850	4.663	30	40	CJEB	
CCCCCCCCOc1ccc(Cl)cc1/C=N\O	408541202	YIVAWXCDOMWJFX-ATVHPVEESA-N	283.799	4.887	30	40	CJEB	
N#Cc1ccc(CSC2=Nc3ccccc3CS2)cc1	6590186	SWVBQUSVFFLLLQ-UHFFFAOYSA-N	296.420	4.726	30	40	CJEB	
C=CCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1	6855896	GKTHMXJTZONCPQ-UHFFFAOYSA-N	282.170	4.529	30	40	CJEB	
CSc1ccc(/N=C/C=C\c2ccccc2)cc1	16980046	NOPRFMXZPWEAIX-KERZFVRCSA-N	253.370	4.824	30	40	CJEB	
Sc1ccsc1/C=N/c1ccc2ccccc2c1	20171590	XFRXZZRQRYLXCQ-MHWRWJLKSA-N	269.394	4.941	30	40	CJEB	
CC(=O)/C=C/c1ccc(OCc2cccc(Cl)c2)cc1	62153323	OEYBXXHAXLDXAA-AATRIKPKSA-N	286.758	4.521	30	40	CJEB	
Cc1cccc(/C=C/C(=O)c2cccc(Cl)c2)c1	71977006	RETGEVSBUQLKDG-CMDGGOBGSA-N	256.732	4.545	30	40	CJEB	
CCCCCC1=C(C)CC/C1=N\Nc1cc(C)nc(C)n1	102153744	CWROLBVMCLRLIT-CAPFRKAQSA-N	286.423	4.552	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1cccc(F)c1C(F)(F)F	575361279	WOLLHIHIDNMCKD-MDZDMXLPSA-N	294.247	4.741	30	40	CJEB	
Cc1ccccc1N/C(S)=N\[C@@H](C)CCc1ccccc1	8687731	XLBYFNHQKBQFHL-HNNXBMFYSA-N	298.455	4.714	30	40	CJEB	
C=CCCC(=O)c1cccc(OCc2cccc(F)c2)c1	575357415	JJQFJHVQSDJDIG-UHFFFAOYSA-N	284.330	4.554	30	40	CJEB	
C#Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1	3101830	SMFIHIGTDVTMAQ-UHFFFAOYSA-N	297.401	4.875	30	40	CJEB	
CCCCCCCCCCCCCCNCCC(=O)O	100062302	HKJKXDULJBGDED-UHFFFAOYSA-N	285.472	4.752	30	40	CJEB	
CC(C)Oc1ccc(/C=C2/Sc3ccccc3C2=O)cc1	315429	GDUYXCSYMNYEHP-GZTJUZNOSA-N	296.391	4.803	30	40	CJEB	
C=C(C)COc1cccc(C(=O)Nc2cc(C)ccc2C)c1	8570657	CZBSVWFVIOEVNT-UHFFFAOYSA-N	295.382	4.511	30	40	CJEB	
CCCCCCCCCCn1c(CO)nc2ccccc21	50704856	JNIQOMMJZSZSNY-UHFFFAOYSA-N	288.435	4.669	30	40	CJEB	
CCCCCCCCP(=O)(OCC)OCC	2004476	MVDVRXOWIPONFY-UHFFFAOYSA-N	250.319	4.613	30	40	CJEB	
CC(C)c1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1	4276683	NGTYCIGSOLIIRF-LFYBBSHMSA-N	268.331	4.845	30	40	CJEB	
Cc1cc(O)c(/C=N/c2ccc(F)cc2)c(C)c1Cl	226468	GSNCFUMTEJEXBI-QGMBQPNBSA-N	277.726	4.552	30	40	CJEB	
Cc1ccc2c(c1)/C(=N/c1ccccc1)c1cnc(C)cc1-2	1058117	AUEADQYQIGHBSS-XDOYNYLZSA-N	284.362	4.848	30	40	CJEB	
CC(C)c1ccc(N/C=C/C(=O)c2cccs2)cc1	409356500	HIAPSGLFDMYXIV-MDZDMXLPSA-N	271.385	4.680	30	40	CJEB	
N#Cc1sc(C#N)c(-c2ccccc2)c1-c1ccccc1	108796	LTPXRGSCPXEMFC-UHFFFAOYSA-N	286.359	4.825	30	40	CJEB	
Cc1ccc(/[N+]([O-])=C/c2ccc(OC3CCCC3)cc2)cc1	59831565	ANNCXFGQJLTBGY-ZHZULCJRSA-N	295.382	4.577	30	40	CJEB	
Cc1ccc(N/C=C2\C(=O)[C@@]3(C)CC[C@H]2C3(C)C)cc1C	100508558	BCFQNBKACBVJKN-CFIUCSMOSA-N	283.415	4.624	30	40	CJEB	
Oc1ccccc1/C=N\c1cc(C(F)(F)F)ccc1Cl	102777169	MSGXOCFNGVTWKL-UWVJOHFNSA-N	299.679	4.815	30	40	CJEB	
Cl/C(C=Nc1ccccc1)=C/Nc1ccccc1	254798302	RUZFGJKXFPPZJN-OWISRODJSA-N	256.736	4.581	30	40	CJEB	
C(=N/c1ccc2ncccc2c1)\c1cccn1-c1ccccc1	408859489	YAXXBHRQGMSZOD-PXLXIMEGSA-N	297.361	4.776	30	40	CJEB	
O=C(/C(Cl)=C\c1ccc(Cl)cc1)c1ccccc1	4722936	BCHMIMLGVMDDFF-GXDHUFHOSA-N	277.150	4.803	30	40	CJEB	
Cc1ccc(C(C)C)cc1Oc1c(N)cc(C#N)n1C(C)C	225886680	YBUANTQXAVVYEI-UHFFFAOYSA-N	297.402	4.747	30	40	CJEB	
CCc1ccc(/N=C/c2ccc(Br)cc2)cc1	244616	FOXFYXSNPXCLFQ-GZTJUZNOSA-N	288.188	4.762	30	40	CJEB	
CCCCCCCCCC(=O)N1[C@@H](C)CC[C@@H]1C	1732491	FWZPHYNJHPLTAO-GJZGRUSLSA-N	253.430	4.527	30	40	CJEB	
CCCCCCCC(=O)Nc1ccc(Cl)cc1	3124651	ZFHCHUYAZRONJA-UHFFFAOYSA-N	253.773	4.639	30	40	CJEB	
O=C(/C=C/c1ccsc1)c1ccc2ccccc2c1	5224881	SKAPYXOAIMWASI-VMPITWQZSA-N	264.349	4.797	30	40	CJEB	
C=C(C)c1ccc2c(c1)C(=O)C[C@H]1[C@](C)(C#N)CCC[C@@]21C	6186047	NZWZHRATYXDBJK-UFYCRDLUSA-N	293.410	4.894	30	40	CJEB	
Cc1ccc(S/N=C\c2c(O)ccc3ccccc23)cc1	17021635	SFUAIBHPGDRCFL-UNOMPAQXSA-N	293.391	4.980	30	40	CJEB	
C=C(C)Cc1cccc(OCc2cccc(F)c2)c1	43502460	XSZIGZALTFBFPF-UHFFFAOYSA-N	256.320	4.523	30	40	CJEB	
CCc1ccc(C(=O)/C=C\Nc2cccc(Cl)c2)cc1	100662182	HYFKWGUKGVSIHN-KHPPLWFESA-N	285.774	4.711	30	40	CJEB	
CCON=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	1600487	BLUSMIRUWRRPGT-UHFFFAOYSA-N	294.181	4.782	30	40	CJEB	
C=C1CC[C@H]2C[C@H]1[C@H](c1ccc(N(C)C)cc1)OC2(C)C	107390962	NCCGSJYFIKPSKH-JQHSSLGASA-N	285.431	4.575	30	40	CJEB	
N#Cc1nc(-c2ccc(F)cc2)oc1Sc1ccccc1	27663329	ZVLYZKCFBNKHOU-UHFFFAOYSA-N	296.326	4.504	30	40	CJEB	
Clc1nc2ccccc2cc1/C=N/C1CCCCC1	102921547	VTIKTMHLDDFBNG-WOJGMQOQSA-N	272.779	4.640	30	40	CJEB	
C/C(=C\C(=O)c1ccc(Cl)cc1)N[C@H](C)c1ccccc1	4663931	HAJSLTNDRFNNBT-XTZCOPOCSA-N	299.801	4.777	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1	5745334	OYNLZUKVRASPRO-ZHACJKMWSA-N	290.284	4.910	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2c(C)cccc2C)cc1C	44843877	KPWHFGYLLUNAMR-ZHACJKMWSA-N	279.383	4.729	30	40	CJEB	
Cc1ccc(/C=N\c2sc3c(c2C#N)CCCC3)s1	101206600	GSNRWLTYRBZRIE-MFOYZWKCSA-N	286.425	4.619	30	40	CJEB	
CCCCCCCCC(=O)c1ccc(N(C)C)cc1	101472785	BEOYVJIFQBANCC-UHFFFAOYSA-N	261.409	4.686	30	40	CJEB	
CC(=O)Nc1ccc(/C=N\c2ccc3ccccc3c2)cc1	104180999	PZKIWNFGJCWYMT-MOSHPQCFSA-N	288.350	4.549	30	40	CJEB	
Clc1ccc(/N=C/Nc2ccc(Cl)cc2)cc1	1685907	JKRSTGFFPVKIQN-UHFFFAOYSA-N	265.143	4.765	30	40	CJEB	
C=C(C)CCC[C@@H](C)CCN(C(C)=O)c1ccccc1	3845682	UGKZYARXSQFRRC-MRXNPFEDSA-N	273.420	4.812	30	40	CJEB	biogenic
CCC(/C=C/c1ccc(OC)cc1)=N\Nc1ccccc1	16952084	BDFAOTOUTQXGMK-LNGMRNOVSA-N	280.371	4.587	30	40	CJEB	
C=C(Br)Cc1c(C)c(C)c(C)c(C)c1C	71795193	HYZHYGXFWMJJCY-UHFFFAOYSA-N	267.210	4.680	30	40	CJEB	
C=C(C)C/C=C(/C(C)(C)OC[C@@H]1CO1)[Si](C)(CC)CC	195801141	SYJCSQKEINIMCF-CNYBTUBUSA-N	296.527	4.731	30	40	CJEB	
O=C(/C=C/Sc1ccc(Cl)cc1)c1ccccc1	134177	FDDBYOCZLOQIKX-ZHACJKMWSA-N	274.772	4.829	30	40	CJEB	
CC(C)[C@H](NCc1ccccc1C#N)c1ccc(Cl)cc1	12777436	NNZVJJJSPOYONM-SFHVURJKSA-N	298.817	4.699	30	40	CJEB	
CC(=O)/C=C(\Nc1cc(C)ccc1Cl)c1ccccc1	17111217	MAYVNMRIMYKXBN-WJDWOHSUSA-N	285.774	4.690	30	40	CJEB	
ON(/C(=N\c1ccccc1)c1ccccc1)c1ccccc1	17418514	LSBWGXUVQQIGMF-VXPUYCOJSA-N	288.350	4.661	30	40	CJEB	
O=C1CCCC/C1=N\Nc1ccc(C2CCCCC2)cc1	18069292	WVJGWRKHMBUKCJ-LVZFUZTISA-N	284.403	4.645	30	40	CJEB	
N#Cc1c(N)oc(-c2ccccc2)c1-c1ccc(Cl)cc1	196069008	OENFUBDREIKBLB-UHFFFAOYSA-N	294.741	4.721	30	40	CJEB	
CC(=O)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	4086368	QJXPJNBLAHITGA-DUXPYHPUSA-N	281.138	4.856	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1C	6340723	FGSZXJPGPTURBI-UXBLZVDNSA-N	270.759	4.853	30	40	CJEB	
Cc1ccccc1C(=O)/C=C/c1ccccc1C(F)(F)F	13141344	RKHSULBZKBVSII-ZHACJKMWSA-N	290.284	4.910	30	40	CJEB	
Oc1cccc(/N=C\c2cccn2-c2ccc(Cl)cc2)c1	408812742	NSXPZIYWSWHOBQ-UNOMPAQXSA-N	296.757	4.587	30	40	CJEB	
Cc1cccc(Cl)c1C(=O)/C=C/c1ccccc1	575361903	RDUNERYCBIEURA-ZHACJKMWSA-N	256.732	4.545	30	40	CJEB	
Cc1ccc(N/C=C\C(=O)[C@@]2(C)CC[C@H](C)C2(C)C)cc1	100364016	QQWKZFTXPAXXIF-CWPGRNCXSA-N	285.431	4.952	30	40	CJEB	
Clc1ccc(/C=N\c2ccccc2Cl)s1	408967447	RPKHMBRZGCBIJZ-AUWJEWJLSA-N	256.157	4.806	30	40	CJEB	
O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(F)cc1	6339603	UWSDUEGFFWDRTJ-JXMROGBWSA-N	294.247	4.741	30	40	CJEB	
C=CCCCCCCCCC1O[C@@H](C)C[C@@H](C)O1	16969653	GPFFLZYFWLCZCA-XYPWUTKMSA-N	254.414	4.833	30	40	CJEB	
CC(C)=NNc1nc2ccc(-c3ccccc3)cc2s1	40542452	AKCXMSLEOKKHQT-UHFFFAOYSA-N	281.384	4.771	30	40	CJEB	
C=CCn1cc(/C=C2\Cc3ccccc3C2=O)c2ccccc21	409373328	UJSBWDPWQKATPR-DTQAZKPQSA-N	299.373	4.650	30	40	CJEB	
O=C1C=C(Nc2ccc(Cl)cc2)C[C@H](c2ccccc2)C1	74578	JPNCISKYZIWZEF-AWEZNQCLSA-N	297.785	4.783	30	40	CJEB	
CSC(=Nc1nc2c(Cl)cccc2s1)SC	39281351	TUWIOBRUZHZJCT-UHFFFAOYSA-N	288.850	4.663	30	40	CJEB	
CCCCCCCCC(=O)c1ccnc(Cl)c1	100297225	NCKCWKGCIBJRJF-UHFFFAOYSA-N	253.773	4.668	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2c(C)n(C)c3ccccc23)cc1	205723364	WYNUIEKPNCAYIU-OUKQBFOZSA-N	289.378	4.691	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(Br)cc2)cc1C	571409	AEWHXOMLZUGGBG-LICLKQGHSA-N	288.188	4.817	30	40	CJEB	
Cc1ccc(C(c2ccc(C)o2)c2ccccc2C#N)o1	3846757	IISFZEJMVXXJBY-UHFFFAOYSA-N	277.323	4.541	30	40	CJEB	biogenic
N#Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1	33734844	CFHGUJGTTWYQOO-UHFFFAOYSA-N	296.128	4.583	30	40	CJEB	
COc1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)cc1	51330180	NURTVDZVDIFXDI-ZVSIBQGLSA-N	298.769	4.644	30	40	CJEB	
Cc1cc(/C=C/C(=O)c2cccc(Cl)c2)cc(C)c1O	6340689	QVKBYOISLKDJTI-VOTSOKGWSA-N	286.758	4.559	30	40	CJEB	
Cc1cc(SCc2ccccc2C#N)nc2ccccc12	6788665	GAPPPTRSGKXTJX-UHFFFAOYSA-N	290.391	4.707	30	40	CJEB	
C/C(=N/N=C(c1ccccc1)c1ccccc1)c1ccccc1	16136554	KLBIPZQQFBIOCU-XLNRJJMWSA-N	298.389	4.948	30	40	CJEB	
N#Cc1ccc(CSCc2ccc(Cl)cc2)cc1	16401868	WDFRBIKJQKUQGN-UHFFFAOYSA-N	273.788	4.645	30	40	CJEB	
Cc1nc(C(C)(C)C)sc1C(=O)/C=C/c1ccsc1	58776428	ARWCPWRYKOCDQF-AATRIKPKSA-N	291.441	4.707	30	40	CJEB	
CCCCCCCCNCc1cccc(OC)c1OCC	100048704	HXYHSWWFCFSBDR-UHFFFAOYSA-N	293.451	4.544	30	40	CJEB	
Cc1ccc(/C=N\c2cccc(C(F)(F)F)c2)cc1	104226955	WHWYHNGBWSRPOH-GRSHGNNSSA-N	263.262	4.764	30	40	CJEB	
C=CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1	409202425	QLTIZXYGPLPZJV-XDHOZWIPSA-N	285.774	4.964	30	40	CJEB	
N#Cc1ccccc1/N=C/c1ccc(Cl)cc1Cl	13305398	QEEIJHPSCYZITB-GIJQJNRQSA-N	275.138	4.616	30	40	CJEB	
COc1ccc(/N=C/c2ccc(Cl)cc2)cc1Cl	48334	JSBRVNIDUOHPPX-RQZCQDPDSA-N	280.154	4.753	30	40	CJEB	
Cc1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)s1	95801	DYEBQCZXJHIZQY-CAOOACKPSA-N	285.290	4.706	30	40	CJEB	
F/C(=C\CC(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F	103531115	QZEZJTWMSVFQLB-IWQZZHSRSA-N	296.079	4.625	30	40	CJEB	
Cc1cc(/C=N/c2cccc3ccccc23)c(C)n1C	408783245	LQZLOKCFTVJYGP-XDHOZWIPSA-N	262.356	4.546	30	40	CJEB	
C=CCSc1ccccc1NC(=O)c1cccc(C)c1	7280657	HLQYMKHFEANKML-UHFFFAOYSA-N	283.396	4.525	30	40	CJEB	
C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)OC(C)=O	1697415	PRNJXUQTUSFYLV-VMEIHUARSA-N	264.409	4.967	30	40	CJEB	endogenous,in-man
Cc1c(Cl)cccc1/N=C/c1ccc(Br)o1	8278037	JMGYTCWNXUMMTD-VIZOYTHASA-N	298.567	4.755	30	40	CJEB	
C=CCOc1ccccc1CNc1ccc(C)c(Cl)c1	37188448	RRSJJXQJTJEGID-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
CC(C)c1cccc(/N=C/c2cc(Cl)ccc2O)c1	44835768	QGEVNOSEHXKOTP-VCHYOVAHSA-N	273.763	4.920	30	40	CJEB	
O=C(/C=C\C=C\c1ccccc1)/C=C/c1ccccc1	59106518	ISTXRHJZVWZATL-SSEBXVDESA-N	260.336	4.539	30	40	CJEB	
C=C(C)Cc1cccc(OCc2ccccc2C)c1	43502503	CIFXQNAXKRTTQC-UHFFFAOYSA-N	252.357	4.693	30	40	CJEB	
CCCCCCCCC/C=C1/CC[C@@H](CN(C)C)C1=O	1632004	PIKBMJHEEKMGLM-WBILKINKSA-N	279.468	4.594	30	40	CJEB	
C#CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)C	1850434	FZRBKIRIBLNOAM-DVAVMXAFSA-N	276.420	4.518	30	40	CJEB	in-vitro
Cc1ccc(C)c(C(=O)/C=C/Nc2cccc(F)c2C)c1	44844667	CWSFTSKZAFLYTI-MDZDMXLPSA-N	283.346	4.559	30	40	CJEB	
Cc1c(Cl)cccc1/N=C/c1cc(Cl)ccc1O	44932713	PAGGCJVGBDAHSN-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
CCCC[C@H](CC)[C@H](O)C#Cc1cccc(Cl)c1C	95631572	CMKIKKPOXIPMAE-WMLDXEAASA-N	278.823	4.577	30	40	CJEB	
CC1(C)CC(=O)C2=C(C1)C[C@@]1(C)CC(C)(C)C[C@@]2(C#N)C1	101282902	RTBUNDDURLADET-OALUTQOASA-N	285.431	4.802	30	40	CJEB	
C=CCOc1cccc(/C=N\c2cc(C)ccc2C)c1	409210335	JONYWSUXURCKNN-UYRXBGFRSA-N	265.356	4.619	30	40	CJEB	
Cc1cc(C)cc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1	296921	HEBCESKBCREBAC-RQZCQDPDSA-N	288.734	4.616	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1	32121281	VNGIKOTVUSRSJM-MDZDMXLPSA-N	274.722	4.684	30	40	CJEB	
Cc1ccc(/C=N\c2cc(C(C)C)c(O)cc2C)cc1	100251286	LETVAFJHBPTCKT-ODLFYWEKSA-N	267.372	4.883	30	40	CJEB	
CCCCCCCCCC1(C)OCC(C)(C)CO1	1678020	CDEGFWZGUKTXTK-UHFFFAOYSA-N	256.430	4.916	30	40	CJEB	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccsc1	7036668	SAIJGJWZIAMJBL-DUXPYHPUSA-N	283.179	4.951	30	40	CJEB	
Cc1ccc(C(=O)/C=C\c2c(F)cccc2Cl)cc1	210502525	VNGIKOTVUSRSJM-KTKRTIGZSA-N	274.722	4.684	30	40	CJEB	
CCCC[C@H](CC)C(=NO)[C@@H](O)[C@@H](CC)CCCC	256162687	SLCANKHLTWZHRV-DZKIICNBSA-N	271.445	4.610	30	40	CJEB	
C=CCCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	575360802	INIDYTVRAVWVQT-UHFFFAOYSA-N	296.210	4.873	30	40	CJEB	
COc1ccc(/N=C/c2ccc(-c3ccc(F)cc3)o2)cc1	50343	BUGWQRZGRJAGNC-UDWIEESQSA-N	295.313	4.845	30	40	CJEB	
O=[N+]([O-])c1cccc(/C=N/c2cccc(Cl)c2Cl)c1	100481815	XTJVPSSTGZWXLC-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
C/C(=N\OC(=O)c1ccc(Cl)cc1Cl)C(C)(C)C	4602531	GMYUGGXPOJYIKB-LZYBPNLTSA-N	288.174	4.572	30	40	CJEB	
Cc1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1	5218569	NXXKVQLJBJHFCT-JXMROGBWSA-N	256.732	4.545	30	40	CJEB	
C=C(Br)CCc1cccc(C(F)(F)F)c1	71795159	GAGBCHBDJZFCLT-UHFFFAOYSA-N	279.099	4.547	30	40	CJEB	
CC(=O)/C(=C/Nc1cccc(Cl)c1C)c1ccccc1	100068156	BJEUYZWVEAZVPT-PTNGSMBKSA-N	285.774	4.690	30	40	CJEB	
CC[C@H](C)/C(=N\c1ccc(Cl)c(Cl)c1)N(C)C	17302501	YETCOPHNOQIHKS-ZZYATGKOSA-N	273.207	4.631	30	40	CJEB	
CC(C)(C)C(=O)/C=C/Nc1cccc(Cl)c1Cl	409102377	ZCBZKTIOXUBFIX-BQYQJAHWSA-N	272.175	4.534	30	40	CJEB	
Cc1cc2c(cn1)/C(=N\c1ccccc1C)c1ccccc1-2	1032347	UEOFJYLRFIQQBC-XDOYNYLZSA-N	284.362	4.848	30	40	CJEB	
CCc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1	32118408	PIYBYVAIWMVDSD-KPKJPENVSA-N	270.759	4.799	30	40	CJEB	
C=CCOc1cccc(CNc2ccc(C)c(Cl)c2)c1	409118033	MQJPQYZAIPNKPQ-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
C(=N/c1cnc2ccccc2c1)\c1ccc2ccccc2n1	22910127	FOOVLXYORBIGKA-UDWIEESQSA-N	283.334	4.534	30	40	CJEB	in-vitro
Fc1ccc(/C=N\c2cccc(C(F)(F)F)c2)cc1	104227016	WHFVSGWXECKZKN-OCKHKDLRSA-N	267.225	4.595	30	40	CJEB	
N#CCC[C@@H]1CCCC/C1=N\N=C1/CCCC[C@H]1CCC#N	255190569	YBBJOOTZMQYUIY-DSUKAHDXSA-N	298.434	4.771	30	40	CJEB	
CCOc1cccc(/C=N\c2ccc(C)c(Cl)c2)c1	409210148	IFWDUWOXFFANDD-WQRHYEAKSA-N	273.763	4.798	30	40	CJEB	
FC(F)(F)c1ccccc1/C=N/Nc1cccc(Cl)c1	5445306	NLNLWGWDGAQBDE-DJKKODMXSA-N	298.695	4.805	30	40	CJEB	
N#Cc1ccc(Cl)cc1/N=C/c1ccc2ncccc2c1	9470063	DBDUYOHYBVKEAL-SRZZPIQSSA-N	291.741	4.510	30	40	CJEB	
CCOc1ccccc1/C=N\c1cc(C(C)C)c(O)cc1C	17287820	GGAIEVPJAMFJEW-NDENLUEZSA-N	297.398	4.973	30	40	CJEB	
CC/C(=N/Nc1nc2ccccc2s1)c1ccccc1	35418427	YGFAFNGEASCYHE-AQTBWJFISA-N	281.384	4.523	30	40	CJEB	
Cc1cc(N2CCCC2)ccc1/C=N\c1ccccc1Cl	408960699	NZJODUVANYGONY-MOSHPQCFSA-N	298.817	4.999	30	40	CJEB	
CCCCCCCCSCCn1nnc2ccccc21	8384757	ZMQGEMJYSLCQMS-UHFFFAOYSA-N	291.464	4.525	30	40	CJEB	
COc1ccc(/N=C/c2ccc3ncccc3c2)cc1Cl	8657133	RYZCJLGRMMJVNJ-RGVLZGJSSA-N	296.757	4.647	30	40	CJEB	
CCCCCCCCCCN(CCCC)C(=O)CC(C)=O	103006849	QRUZNSABZSHGKX-UHFFFAOYSA-N	297.483	4.735	30	40	CJEB	
C=CCOc1ccc(CNc2cccc(C)c2)cc1Cl	409116950	VUHIQTRCMOMHNP-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
C=CCOc1cccc(-c2nc3ccccc3s2)c1	6295880	KXJQYKYCJVOGHZ-UHFFFAOYSA-N	267.353	4.528	30	40	CJEB	
CCCCCCCOc1ccc(-c2csc(N)n2)cc1	59600112	JPMUPKFSMLFSNN-UHFFFAOYSA-N	290.432	4.742	30	40	CJEB	
O=C1c2ccccc2/C(=N\c2ccccc2)[C@@H]1c1ccccc1	1082663	JSDWMVDDZQKWAD-QGWGWZPUSA-N	297.357	4.788	30	40	CJEB	
Cc1ccc(N/C=C\C(=O)c2ccc(F)cc2)cc1Cl	5618168	DAPFTWZRDUOAFK-HJWRWDBZSA-N	289.737	4.596	30	40	CJEB	
COc1ccc2cc(/C(C)=N/Nc3ccccc3)ccc2c1	5751116	RFEBKKAUDBRGLP-XSFVSMFZSA-N	290.366	4.685	30	40	CJEB	
C[C@@H](NCc1cccc(C#N)c1)c1cccc2ccccc12	11040875	KPOICJHJPAMPME-OAHLLOKOSA-N	286.378	4.562	30	40	CJEB	
CCCCCCCCCC(=O)N(CCC)CCC	104060908	XRGQSRGEPOBQIF-UHFFFAOYSA-N	255.446	4.776	30	40	CJEB	
C=CCOc1cccc(/C=C2\Sc3ccccc3C2=O)c1	108631072	ZCPPZRXTIBIGHN-ATVHPVEESA-N	294.375	4.581	30	40	CJEB	
Cc1ccc(C)c(/N=C\c2ccc(N3CCCC3)c(F)c2)c1	409069681	WYTZLCRNJNMPSM-BKUYFWCQSA-N	296.389	4.793	30	40	CJEB	
CCCCC(=O)/C=C/c1ccc(Cl)c(Cl)c1	1570607	YAPGGSHECKFLDO-FNORWQNLSA-N	257.160	4.766	30	40	CJEB	
O/N=C1\CCCCCC[C@@H]1SC1CCCCC1	6613451	SHAVGMFALXYJKX-MRPLLJTBSA-N	255.427	4.605	30	40	CJEB	
[N-]=[N+]=Nc1cc(-c2ccccc2)nc2cc3c(cc12)OCO3	16942301	OMRSKVRCJLSBPC-UHFFFAOYSA-N	290.282	4.572	30	40	CJEB	
Oc1ccc(Cl)cc1/C=N/c1cc(F)ccc1Cl	100037444	DNNPCIHMWJLIAK-REZTVBANSA-N	284.117	4.589	30	40	CJEB	
C[C@H]1/C(=C\c2ccc(Cl)cc2)C(=O)[C@H]2C[C@@H]1C2(C)C	101726342	UEBBGXDEQGNQRK-OPRDISBBSA-N	274.791	4.605	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccc(C)cc2)cc1OCC	6942359	PYKXCKKEZSQXMM-XSFVSMFZSA-N	297.398	4.933	30	40	CJEB	
Cc1cc(/C=N/c2cccc(Cl)c2C)cc(C)c1O	105953693	NPJFEIGGODUOFR-GIJQJNRQSA-N	273.763	4.721	30	40	CJEB	
Cc1ccc(SCc2c(C#N)c3ccccc3n2C)cc1	176148	LLZKFUCDAATXRC-UHFFFAOYSA-N	292.407	4.651	30	40	CJEB	
O=[N+]([O-])c1cc(/C=N/c2ccccc2Cl)ccc1Cl	283434	ZZDBRWIHKBDEAK-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
C/C(=C\C(=O)c1ccccc1)Nc1ccc(C)c(C)c1	100245729	CGJDXADQHTUFGV-NTCAYCPXSA-N	265.356	4.502	30	40	CJEB	
CCCCCCCC(=O)N(CCCC)CCCC	104335837	IRACWGPKDYUZEC-UHFFFAOYSA-N	255.446	4.776	30	40	CJEB	
C=C(C)C[C@H](N[C@H](C)c1ccco1)c1ccccc1	355892	OLLUPEAIUMBQDV-ZBFHGGJFSA-N	255.361	4.638	30	40	CJEB	
CN(N=C(c1ccccc1)c1ccccc1)c1ccccc1	4722715	VOLRXUKKGMCRTI-UHFFFAOYSA-N	286.378	4.575	30	40	CJEB	
Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1F	65483	NVQGZLDNIDSMQC-CNHKJKLMSA-N	298.144	4.897	30	40	CJEB	
CC(C)(C)C1CCC(=NOC(=O)c2ccc(F)cc2)CC1	1386239	RRHVKRNPDCPLDF-UHFFFAOYSA-N	291.366	4.575	30	40	CJEB	
Cc1ccc(C2=CC(=O)C[C@H](c3ccccc3)C2)cc1	1469182	VQPFWPUXKMUYBU-QGZVFWFLSA-N	262.352	4.525	30	40	CJEB	
CCCCCCCCCCc1ccc(S(=O)(=O)O)cc1	2035988	UASQKKHYUPBQJR-UHFFFAOYSA-N	298.448	4.617	30	40	CJEB	biogenic,in-vitro
COc1ccc(/C=N/c2cccc3ccccc23)cc1OC	100879785	IRKDGLSKNHHNET-DEDYPNTBSA-N	291.350	4.608	30	40	CJEB	
Cc1cc(/C=N\c2cccc(Cl)c2Cl)c(C)n1C	408777617	DIRKSBZTMOTKED-IUXPMGMMSA-N	281.186	4.699	30	40	CJEB	
Cc1ccc(Cl)cc1/N=C/c1ccc(N2CCCC2)o1	59138670	CLYPBMWZYYVSMK-WOJGMQOQSA-N	288.778	4.592	30	40	CJEB	
CCOc1ccc2ccccc2c1/C=N/c1ccccc1	100814551	OLSNSAPPYYKWEC-XSFVSMFZSA-N	275.351	4.989	30	40	CJEB	
COc1ccc(-n2cccc2/C=N\c2ccccc2C)cc1	408855422	DYWMBBIAXLOPTD-ZHZULCJRSA-N	290.366	4.545	30	40	CJEB	
CCCCCC[C@](C)(O)C#Cc1cc(C)c(C)cc1C	95633887	FUABGQGXQJMRNY-IBGZPJMESA-N	272.432	4.685	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccccc2)cc1OCC	6942410	GGLLZTUBBLLWIL-XMHGGMMESA-N	283.371	4.625	30	40	CJEB	
Cc1cc(C#N)ccc1Sc1ccc(Cl)cc1	7737555	UBYPPQXJVSDVIQ-UHFFFAOYSA-N	259.761	4.671	30	40	CJEB	
CC(C)c1ccc(/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)cc1	8642160	BHCACZQHYFKUEH-XGICHPGQSA-N	295.338	4.614	30	40	CJEB	
CCCCCCCCC(=O)c1ccc(OC)c(OC)c1	101472572	CYWLYBUJPFHHBN-UHFFFAOYSA-N	278.392	4.637	30	40	CJEB	
N#CCc1ccccc1C(c1ccccc1)c1ccccc1	5733868	WQRVQGZGLIGGKH-UHFFFAOYSA-N	283.374	4.933	30	40	CJEB	
O=C1/C(=C/c2ccccc2C(F)(F)F)Cc2ccccc21	6890474	NOISGUARMMZAOU-JLHYYAGUSA-N	288.268	4.528	30	40	CJEB	
C[C@@H]1C/C(=N\Nc2ccc(C(F)(F)F)cn2)CC(C)(C)C1	7008873	PRBOZNQMEORION-DSNOEGRGSA-N	299.340	4.715	30	40	CJEB	
Clc1cc(Cl)cc(/N=C2/CCCCCCN2)c1	12600318	SYGYOLRVTOVYTC-UHFFFAOYSA-N	271.191	4.577	30	40	CJEB	
CCCCCCCCCCCCN1C[C@@H](C)OC1=S	68564802	IVMJRVQLLHOXMV-OAHLLOKOSA-N	285.497	4.913	30	40	CJEB	
C/C(CC(C)C)=N/Nc1nc(-c2ccccc2)cs1	4753818	NSFHBVDUKHPTKG-ATVHPVEESA-N	273.405	4.644	30	40	CJEB	
O=C(/C=C/c1cccnc1)c1cc2c(ccc3ccccc32)o1	7586756	KKFVEHNOAHYBSD-VQHVLOKHSA-N	299.329	4.877	30	40	CJEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(-c2ccccc2)cc1	95632803	ZUNOHSGCYGAHTR-DYESRHJHSA-N	292.422	4.892	30	40	CJEB	
CCCCCCCCCCSc1nc(C)cc(O)n1	100564950	GINQUKIQWBTGMY-UHFFFAOYSA-N	282.453	4.723	30	40	CJEB	
CC(C)(C)C(=C[S@](=O)/N=C/c1ccccc1)C(C)(C)C	17216429	IFJIHDZDVFQSKL-VOMPUTFMSA-N	291.460	4.745	30	40	CJEB	
N#Cc1cc(C(F)(F)F)ccc1Sc1ccc(F)cc1	1404355	WMWNEVDGABJOMF-UHFFFAOYSA-N	297.276	4.867	30	40	CJEB	
C=CCCCCCCCCc1n[nH]c(SCCC)n1	6075919	MFPZGDKQDOXXHZ-UHFFFAOYSA-N	281.469	4.766	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(F)c(C)c2)cc1C	44844214	KOQDYCWBYFSDCN-CMDGGOBGSA-N	283.346	4.559	30	40	CJEB	
CCOc1cccc(/N=C\c2cccn2-c2ccccc2)c1	408853660	WCXOPMLEIUTHMW-HKWRFOASSA-N	290.366	4.627	30	40	CJEB	
Cc1cc(/C=N/c2ccc(C(C)C)cc2)cc(C)c1O	6281089	SHLIKHPWKMDSKK-YBFXNURJSA-N	267.372	4.883	30	40	CJEB	
CCCCCC[C@](C)(O)C#Cc1ccc(F)c(Cl)c1	95632880	RLEKXXDQBZZDDH-INIZCTEOSA-N	282.786	4.552	30	40	CJEB	
C[C@@H]1CCC/C(=C/Nc2cc(Cl)cc(Cl)c2)C1=O	409181915	GQZPTSNALWSFKL-URLRMUCDSA-N	284.186	4.678	30	40	CJEB	
FC(F)(F)c1cccc(/N=C/c2cccs2)c1	575821	CHQHUDAXLUMGRL-LZYBPNLTSA-N	255.264	4.518	30	40	CJEB	
C=CCOc1ccccc1/C=N/c1cccc(C)c1C	409213193	SZBPKAHFRYYRAR-CPNJWEJPSA-N	265.356	4.619	30	40	CJEB	
C=CCCCCCCCCC1O[C@H](C)C[C@@H](C)O1	4429318	GPFFLZYFWLCZCA-HUUCEWRRSA-N	254.414	4.833	30	40	CJEB	
N#C[C@]1(c2ccccc2)CC1(c1ccccc1)c1ccccc1	4974317	HROUJOORCTVOME-NRFANRHFSA-N	295.385	4.838	30	40	CJEB	
O=C1CCCCC/C1=C\Nc1cccc(Cl)c1Cl	6861717	SSVVEBTVBQVCOT-MDZDMXLPSA-N	284.186	4.822	30	40	CJEB	
CC(=O)/C=C(\C)Nc1cccc2[nH]c(-c3ccccc3)cc12	35325050	LTVYGZNXXTUWQT-ACCUITESSA-N	290.366	4.740	30	40	CJEB	
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(N)=O	100063479	PIBPDMARGRAGIJ-IRXDYDNUSA-N	297.483	4.720	30	40	CJEB	
CC(C)(C)C1CCC(=NNc2ccccc2[N+](=O)[O-])CC1	4920020	QVPVQIZZUCGLBS-UHFFFAOYSA-N	289.379	4.599	30	40	CJEB	
C[C@@H](c1cccc2ccccc12)[N+]([O-])=Cc1ccccc1	6437427	XDUGYHKSUWLKMI-HNNXBMFYSA-N	275.351	4.530	30	40	CJEB	
C#CCOc1ccc(Cl)cc1/C=N/c1ccc(CC)cc1	8084472	GIKWDCHPHDOPCB-DEDYPNTBSA-N	297.785	4.665	30	40	CJEB	
N#Cc1cc(Oc2ccc(Cl)cc2)nc2ccccc12	233186	XNODUIPIYNGFGA-UHFFFAOYSA-N	280.714	4.552	30	40	CJEB	
CC1(C)CC(=O)C2=C(C1)Oc1c(Cl)cc(Cl)cc1C2	1048208	AQYKGJAXUVQFNQ-UHFFFAOYSA-N	297.181	4.572	30	40	CJEB	
C[C@H]1/C(=C\c2ccc(Cl)cc2)C(=O)[C@H]2C[C@H]1C2(C)C	101726348	UEBBGXDEQGNQRK-ZUXPMSQASA-N	274.791	4.605	30	40	CJEB	
C#CCOc1ccc(Cl)cc1CNc1cc(C)ccc1C	409110449	WDBMTZXDMVEUSJ-UHFFFAOYSA-N	299.801	4.581	30	40	CJEB	
CC(C)(C)c1csc(N/N=C/c2ccc(Cl)cc2)n1	4300219	HWSOWFBJKZEPOW-LZYBPNLTSA-N	293.823	4.540	30	40	CJEB	
CCCCCCCCNCc1ccccc1OCC	100048937	BOLMEIATJOTOJU-UHFFFAOYSA-N	263.425	4.535	30	40	CJEB	
FC(F)(F)C(F)(F)/C=C(/Cl)C(F)(F)C(F)(F)F	575330483	PVXQLDKPKIODKM-OWOJBTEDSA-N	298.507	4.504	30	40	CJEB	
CC(C)[C@H]1CC[C@@H](C)/C(=C\C(=O)c2ccccc2)C1	13405215	WKPZMAJNEQZHGS-JFBHYCPVSA-N	256.389	4.888	30	40	CJEB	
CCCCCCCCCOC(=O)C(Cl)(Cl)Cl	1685799	KZFXYGVHWVJDHZ-UHFFFAOYSA-N	289.630	4.650	30	40	CJEB	
O=C1C(=C2SCCCS2)CC/C1=C/c1ccccc1	3353286	BNFFDBNDYBIIQW-QBFSEMIESA-N	288.437	4.515	30	40	CJEB	
O=C(/C=C\Nc1ccc(Cl)cc1Cl)c1ccccc1	16451248	AYJSGMNMVYNOAM-HJWRWDBZSA-N	292.165	4.802	30	40	CJEB	
Cc1ccsc1/C=N\c1sc2c(c1C#N)CCCC2	101206592	MWMOPMXVZIDAKF-MFOYZWKCSA-N	286.425	4.619	30	40	CJEB	
CC[C@H](/N=C(/S)NC1CCCCC1)c1ccc(C)cc1	7619654	CPXKBJJTCAILMC-INIZCTEOSA-N	290.476	4.654	30	40	CJEB	
CC(C)=CC(=O)c1ccc(Cl)c(C(F)(F)F)c1	575361095	QMHWDXPZFXANIP-UHFFFAOYSA-N	262.658	4.508	30	40	CJEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cc(C)cc(C)c1)C2	352777	AVBOROZERHAJMZ-DNVCBOLYSA-N	283.415	4.624	30	40	CJEB	
Clc1ccc2c(N/N=C/[C@@H]3CC=CCC3)ccnc2c1	5603807	FYTIZFDWADLOBS-ZGXHQARYSA-N	285.778	4.642	30	40	CJEB	
Clc1ccc(/N=C\c2cccn2-c2ccccc2)cc1	408857770	PUROMCBZQCYGDP-UYRXBGFRSA-N	280.758	4.881	30	40	CJEB	
CC[C@H](C)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1	409090780	QDWPFNKGEDCALV-HWQJWEFDSA-N	298.342	4.565	30	40	CJEB	
C=C(C)C[C@@H](N[C@H](C)c1ccco1)c1ccccc1	355896	OLLUPEAIUMBQDV-GDBMZVCRSA-N	255.361	4.638	30	40	CJEB	
O=C(/C=C/c1cccs1)c1cc(Cl)ccc1Cl	6340868	ATYUKNDMYQAHIF-GQCTYLIASA-N	283.179	4.951	30	40	CJEB	
CCCCc1ccc(C#CCN(CCC)CCC)cc1	95633293	GYIANAUAOTYOQI-UHFFFAOYSA-N	271.448	4.503	30	40	CJEB	
CCCCCCCC(=O)Nc1cccc(Cl)c1C	100168479	UFSWJKVVFJBNPT-UHFFFAOYSA-N	267.800	4.947	30	40	CJEB	
CCCCCCCCNc1oc(-c2ccccc2)nc1C#N	101421902	CHNAUCYSVYTSQW-UHFFFAOYSA-N	297.402	4.986	30	40	CJEB	
CCCCCCCCCCCCN1C=CN(C)C1	100169166	DVNFMHWKXQEEAH-UHFFFAOYSA-N	252.446	4.583	30	40	CJEB	
CC1=C2CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]2CC1	263591486	VBXVNLLGCLHXDG-MANSERQUSA-N	270.416	4.829	30	40	CJEB	
Cc1ccc2c(c1)-c1ccc(Br)cc1C[C@@H]2C#N	133245	XCPKTNSXKPFUPO-GFCCVEGCSA-N	298.183	4.588	30	40	CJEB	
CCCCCCCCOc1ccc2oc(=O)cc(C)c2c1	2180723	MBAILFMJYDFYNO-UHFFFAOYSA-N	288.387	4.841	30	40	CJEB	
C/C(=N\Nc1ccc2ccccc2c1)c1ccccc1	12528799	KHZPBETVSQSFCE-XMHGGMMESA-N	260.340	4.676	30	40	CJEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(Cl)c(Cl)c1	95633468	GQVGEVOHTRSBEX-BBRMVZONSA-N	299.241	4.922	30	40	CJEB	
CCn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21	408691726	NQIFWAVCAPKEQG-OUKQBFOZSA-N	289.378	4.866	30	40	CJEB	
Cc1c(/C=N\c2cccc(Cl)c2)c2ccccc2n1C	408850965	HDIWQQIXABXQJP-ODLFYWEKSA-N	282.774	4.891	30	40	CJEB	
CC(C)[C@@H]1CC[C@H](C)C(=CC(=O)c2ccccc2)C1	2049241057	WKPZMAJNEQZHGS-GOEBONIOSA-N	256.389	4.888	30	40	CJEB	
N#C[C@H]1Cc2c(Cl)ccc(Cl)c2-c2cccc(F)c21	133218	DAHRYXWYZNQQNW-MRVPVSSYSA-N	292.140	4.963	30	40	CJEB	
Oc1ccc2ccccc2c1/C=N/c1ccc(F)c(F)c1	3233424	XXJZIUWHEAOTHZ-KEBDBYFISA-N	283.277	4.574	30	40	CJEB	
CSc1ccc(/N=C/c2cc(Cl)ccc2O)cc1	5335562	XYFRMSVPLQCLMP-CXUHLZMHSA-N	277.776	4.518	30	40	CJEB	
C=C(Br)CCCc1ccccc1Cl	952958816	GEJLJPLEJJURRR-UHFFFAOYSA-N	259.574	4.571	30	40	CJEB	
O=C(/C=C/c1ccco1)c1ccc(Oc2ccccc2)cc1	4866089	PYCIVLDZWKMEBJ-OUKQBFOZSA-N	290.318	4.968	30	40	CJEB	
CC(C)(C)c1ccc(/C=N/Nc2nc3ccccc3o2)cc1	4966051	GFHBQFDXOKYVIN-XDHOZWIPSA-N	293.370	4.571	30	40	CJEB	
CCC[N+](/C=C/C(=O)c1ccc(F)cc1)(CCC)CCC	2573020	VKSIWTBMIIQJJT-RVDMUPIBSA-N	292.418	4.569	30	40	CJEB	
C(=N/c1cccc2ccccc12)\c1ccc(N2CCCC2)o1	59138516	PURKMHZCQXOTHB-XSFVSMFZSA-N	290.366	4.784	30	40	CJEB	
C/C(=N\Nc1ccccn1)c1ccc(-c2ccccc2)cc1	5694581	CJXDJGIBHVQFOL-RCCKNPSSSA-N	287.366	4.585	30	40	CJEB	
C(=C\Cc1ccccc1)\C=N/N=C/C=C/Cc1ccccc1	16951266	UEZPWQLMSIKLID-NMBRAJROSA-N	288.394	4.641	30	40	CJEB	
CCOc1cccc(/N=C/c2c(C)n(C)c3ccccc23)c1	59249263	KBKAARRWKYGLCS-DEDYPNTBSA-N	292.382	4.636	30	40	CJEB	
Cc1ccsc1/C=C/C(=O)c1cc2ccccc2o1	7744952	IZPCFMQOTQQUPV-VOTSOKGWSA-N	268.337	4.699	30	40	CJEB	
Cc1cccc(/C=N\Nc2nc(-c3ccccc3)cs2)c1	31854387	JYQSWOGJLPFPLX-WQRHYEAKSA-N	293.395	4.565	30	40	CJEB	
CCc1ccccc1/N=C/c1ccc2ccccc2c1O	409054195	IAFHYSRWNRCWPN-DEDYPNTBSA-N	275.351	4.858	30	40	CJEB	
CCC[C@@H](C)/C(=N/C)Nc1ccc(Cl)c(Cl)c1	1676648	AVVKXTQADFDNGF-SECBINFHSA-N	273.207	4.870	30	40	CJEB	
Cc1ccc(C#Cc2ccc(Cl)c(Cl)c2)cc1	95633479	XEKHAHXLNBJNQF-UHFFFAOYSA-N	261.151	4.702	30	40	CJEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1	297331	SOXIYKBLQMPZRX-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
Cc1ccc(N/N=C/c2ccc3ncccc3c2)cc1Cl	4868893	CKDUFYKTLZDYNX-RGVLZGJSSA-N	295.773	4.643	30	40	CJEB	
COc1ccc(/N=C\c2ccc(C(C)(C)C)cc2)cc1	5632524	JPACFPQWARGCCJ-UYRXBGFRSA-N	267.372	4.743	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1Cl	100252211	NZLOGBIPVRGWIB-DEDYPNTBSA-N	298.817	4.999	30	40	CJEB	
CCCCCCCCCCCCCCOC(=O)CN(C)C	100934613	DZUJSXDQZILVCD-UHFFFAOYSA-N	299.499	4.792	30	40	CJEB	
C/C(=N\Nc1ccc(Cl)c(Cl)c1)c1ccccc1O	105462164	SCHQQZWABBLPNK-RQZCQDPDSA-N	295.169	4.535	30	40	CJEB	
CC/C(=N/N=C(/CC)c1cccs1)c1cccs1	5459110	KATDZDZDLBMRSM-NFLUSIDLSA-N	276.430	4.823	30	40	CJEB	
Cc1ccccc1/N=C/C=C(\O)c1ccc(Cl)cc1	100035384	XWCRJCBFYPQMTI-WBQIDJJASA-N	271.747	4.950	30	40	CJEB	
Cc1ccc(Oc2ccc(/N=C/c3cccn3C)cc2)cc1	409091467	URTSSOQCRCQIDO-XSFVSMFZSA-N	290.366	4.876	30	40	CJEB	
COc1ccc2ccccc2c1/C=N/c1ccccc1	297532	PDZBZMFRBSDQFV-CPNJWEJPSA-N	261.324	4.599	30	40	CJEB	
Clc1cccc(/N=C/Nc2cccc(Cl)c2)c1	1602993	ANZFKYAQFSGBES-UHFFFAOYSA-N	265.143	4.765	30	40	CJEB	
O=C(/C=C\c1ccccc1)c1cccc2ccccc12	4783574	RSYVUCWGXLBPOV-YPKPFQOOSA-N	258.320	4.736	30	40	CJEB	
Cc1ccccc1/C=N\N=C1c2ccccc2-c2ccccc21	16920953	CBYWWSSDSQXUQV-HMAPJEAMSA-N	296.373	4.847	30	40	CJEB	
CCC(/C=C\c1ccccc1)=N\Nc1ccccc1	17142986	KARJIOPZHGAXLD-ZVIXXABQSA-N	250.345	4.578	30	40	CJEB	
CN(C)c1ccc(/C=N/c2cccc(Cl)c2Cl)cc1	1090372	VQEXZUOGRWOJRN-VCHYOVAHSA-N	293.197	4.810	30	40	CJEB	
CCCCCCCCCC1OCC(C)(CC)CO1	1675382	YWNZHBNSUOWQKE-UHFFFAOYSA-N	256.430	4.916	30	40	CJEB	
CC[C@H](C)c1ccccc1/N=C/c1cccc([N+](=O)[O-])c1O	5908045	XOYHFZUUVQVSMH-HWQJWEFDSA-N	298.342	4.565	30	40	CJEB	
Cc1ccc(/C=C\C(=O)c2ccccc2Cl)cc1	33376706	HWGSEZSOZPSSRJ-KHPPLWFESA-N	256.732	4.545	30	40	CJEB	
C=C(C)C/C=C(/C(C)(C)OC[C@H]1CO1)[Si](C)(CC)CC	195801143	SYJCSQKEINIMCF-DFSFMLJYSA-N	296.527	4.731	30	40	CJEB	
Cc1cccc(/N=C\c2cc(C)n(-c3ccccn3)c2C)c1	409246675	AFFRPWROCOLSRA-BKUYFWCQSA-N	289.382	4.548	30	40	CJEB	
Clc1cc(Cl)c(/N=C/c2cccnc2)cc1Cl	588021	KVPWDKHJWGPPOK-REZTVBANSA-N	285.561	4.792	30	40	CJEB	
Clc1ccc2c(N/N=C/[C@H]3CC=CCC3)ccnc2c1	5603805	FYTIZFDWADLOBS-MKFNJMOCSA-N	285.778	4.642	30	40	CJEB	
C/C(=C\C(=O)c1ccccc1)Nc1cc(Cl)ccc1C	32100291	YYQNAMYVAYMXKW-JLHYYAGUSA-N	285.774	4.847	30	40	CJEB	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](C#N)CC[C@@]43C)[C@H]1CCC2=O	245240889	UUPROOABQTVHJK-PZEIRFODSA-N	299.458	4.738	30	40	CJEB	
CCCCCCCCCCC1OCC(C)(C)CO1	1590100	HTSWXXBLLFQDKX-UHFFFAOYSA-N	256.430	4.916	30	40	CJEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1cc(C)c(C)cc1C	95633869	RCRRMBCTXJJDAN-HKUYNNGSSA-N	272.432	4.541	30	40	CJEB	
CCCCc1ccc(/N=C\c2ccc(OC)cc2)cc1	100013374	FEIWNULTQYHCDN-RGEXLXHISA-N	267.372	4.788	30	40	CJEB	
Cc1cc(/C=N/c2cccc(O)c2)c(C)n1-c1ccccc1	408737333	BUTQXQMKWVYJTL-DEDYPNTBSA-N	290.366	4.550	30	40	CJEB	
CCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1	65778	HGEVOZLTELLNCE-WOJGMQOQSA-N	273.763	4.798	30	40	CJEB	
CCCCCC1CCC(c2ccc(C#N)cn2)CC1	2274585	BWMKLXHFZODGBF-UHFFFAOYSA-N	256.393	4.807	30	40	CJEB	
C=C(Br)CCc1c(Cl)cccc1Cl	71795260	ZGYNVCNRSLOMBF-UHFFFAOYSA-N	279.992	4.835	30	40	CJEB	
N#Cc1c(/N=C/C=C/c2ccccc2)sc2c1CCCC2	100405374	IDKDAIDQYNKYFV-XCHVBMRISA-N	292.407	4.914	30	40	CJEB	
C[C@@H]1/C(=C\c2ccc(Cl)cc2)C(=O)[C@H]2C[C@@H]1C2(C)C	101726345	UEBBGXDEQGNQRK-TURUYANZSA-N	274.791	4.605	30	40	CJEB	
C#CCOc1ccc(Cl)cc1/C=N/c1cccc(C)c1C	409210392	JHJQAGUFPYCNSU-UDWIEESQSA-N	297.785	4.719	30	40	CJEB	
CCN(C#CCC(c1ccccc1)c1ccccc1)CC	30836144	SRAKQGBFDKJAQG-UHFFFAOYSA-N	277.411	4.511	30	40	CJEB	
COc1ccc(/C=N/CC23CC4C[C@@H](CC[C@H](C4)C2)C3)cc1	100483615	TZCAEOIBKYCLBL-AHTGYCPISA-N	297.442	4.721	30	40	CJEB	
CCCCCCCCC(=O)O[C@H](C)CC[C@@H]1CCCO1	104053430	HNZPKADNHHKFSU-CVEARBPZSA-N	284.440	4.628	30	40	CJEB	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC[C@@H]3O[C@]312	119267366	BUFVYXMPJGYSKJ-LUMDGCDRSA-N	274.448	4.941	30	40	CJEB	
CCn1c(C)cc(/C=N/c2cccc(Cl)c2)c1C	409086736	GUIHMLFKZWIXHL-LICLKQGHSA-N	260.768	4.529	30	40	CJEB	
N#Cc1ccccc1CCCCCCc1ccccc1C#N	1662371	ZPKGSYPNSUXCHT-UHFFFAOYSA-N	288.394	4.776	30	40	CJEB	
CC(C)(C)c1ccc(/C=N\c2ccc(F)cc2)cc1	58883373	SQZBNPSEKQVQCS-UNOMPAQXSA-N	255.336	4.874	30	40	CJEB	
Cc1ccccc1N=Cc1ccc2ccccc2c1O	260840655	UNXCCFTUMMPDLQ-UHFFFAOYSA-N	261.324	4.604	30	40	CJEB	
Cc1sc(N/N=C/c2cccs2)nc1-c1ccccc1	4834389	AWDSAJYBMPMVJZ-MHWRWJLKSA-N	299.424	4.626	30	40	CJEB	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)ccnc1Cl	41441697	ZLMUXBPDVRSCTA-UHFFFAOYSA-N	283.545	4.580	30	40	CJEB	
Cc1cccc(C(=O)/C=C/c2ccccc2Cl)c1	71977170	PESJESZEDMCTNY-MDZDMXLPSA-N	256.732	4.545	30	40	CJEB	
N#Cc1ccc2ccn(Cc3ccc4ccccc4c3)c2c1	216945547	DIXHUYKOVUKEAH-UHFFFAOYSA-N	282.346	4.714	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(Br)s2)cc1F	135721	APEKELCTZCRSNS-VIZOYTHASA-N	298.180	4.709	30	40	CJEB	
N#Cc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1	8520830	PMZVCVMEDUPTNW-XYOKQWHBSA-N	283.330	4.608	30	40	CJEB	
Cc1cccc(/C=C2/CCCc3ccccc3C2=O)c1	16958927	XZPQTNCICNGJBL-LGMDPLHJSA-N	262.352	4.598	30	40	CJEB	
Cc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1	18036260	WKVPSBCDTHXSLP-YBFXNURJSA-N	280.396	4.558	30	40	CJEB	
CCCCCC[C@@](C)(O)C#Cc1cc(Cl)ccc1C	95631748	HNCDYZJSRYXTJQ-QGZVFWFLSA-N	278.823	4.721	30	40	CJEB	
C=C(C)CP(=O)(Oc1ccccc1)Oc1ccccc1	219414756	MICFPJFMBPGOGN-UHFFFAOYSA-N	288.283	4.914	30	40	CJEB	
CCC[C@H](C)/C(=N/C)Nc1ccc(Cl)c(Cl)c1	2045465	AVVKXTQADFDNGF-VIFPVBQESA-N	273.207	4.870	30	40	CJEB	
Cc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)s1	5257591	ONXSLLPEVNXUEI-CMDGGOBGSA-N	262.761	4.606	30	40	CJEB	
N#Cc1c(Cl)ncc(Cl)c1-c1ccccc1Cl	256051072	HOTQTMVWTIYWFX-UHFFFAOYSA-N	283.545	4.580	30	40	CJEB	
Cc1sc(NC(=O)CCC2CCCCC2)c(C#N)c1C	2738961	QCWIEYHTJDCSPU-UHFFFAOYSA-N	290.432	4.536	30	40	CJEB	
Cc1ccc(/C=N/c2c(F)c(F)c(F)c(F)c2F)s1	3233548	KGQSAUXYYYWHFQ-JJPRUIFNSA-N	291.244	4.503	30	40	CJEB	
CCCCCCCCc1ccc(C(=N\O)/C(C)=N/O)cc1	100932736	NRGVGJHEGRMMJH-UJYJBITFSA-N	290.407	4.618	30	40	CJEB	
Cc1ccc(NC=CC(=O)[C@@]2(C)CC[C@@H](C)C2(C)C)cc1	2049241040	QQWKZFTXPAXXIF-DNVCBOLYSA-N	285.431	4.952	30	40	CJEB	
C(=N/c1c2ccccc2nc2ccccc12)\c1ccco1	5800534	WQDUFJICPUNQLH-XDHOZWIPSA-N	272.307	4.732	30	40	CJEB	
Cc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1	5859495	BUWDRJFOCPFWDQ-DHZHZOJOSA-N	256.732	4.545	30	40	CJEB	
O=C(/C=C\c1ccc(Cl)cc1)c1ccc(O)c(Cl)c1	17314037	DUEJSNOEKHXZKL-CLTKARDFSA-N	293.149	4.595	30	40	CJEB	
CCOc1ccc(C(=O)/C=C/Nc2cc(C)cc(C)c2)cc1	51318760	SPPGWKDVLONMTB-MDZDMXLPSA-N	295.382	4.511	30	40	CJEB	
Cc1cccc(/C=C/C(=O)c2cc3ccccc3o2)c1	5975355	VPLFFCROSPJNFX-MDZDMXLPSA-N	262.308	4.637	30	40	CJEB	
C=CCN(C(=S)Nc1cccc(CC)c1)c1ccccc1	7353570	ZKAXXSKUICGGCG-UHFFFAOYSA-N	296.439	4.638	30	40	CJEB	
CCc1ccc(C(=O)/C=C/Nc2ccccc2CC)cc1	409098490	IOXFQKRNPXKGFG-BUHFOSPRSA-N	279.383	4.620	30	40	CJEB	
Cc1cc(C)c2nc(Oc3ccccc3)c(C#N)cc2c1	349939	RNYQGOCPKGBYQV-UHFFFAOYSA-N	274.323	4.516	30	40	CJEB	
C/C(=C/C(C)=N/c1ccccc1)Nc1ccccc1	12559256	PWYOZUDBDQUBBL-GCYSJDCNSA-N	250.345	4.795	30	40	CJEB	
O=C(/C=C\c1ccc(Cl)cc1)c1cc(Cl)ccc1O	17314035	TTWITESQDJUURJ-CLTKARDFSA-N	293.149	4.595	30	40	CJEB	
C[C@@H]1C(=O)/C(=C/c2ccc(Cl)cc2)[C@H]2C[C@H]1C2(C)C	100740652	PXJGEAZXDDGPDF-ZUXPMSQASA-N	274.791	4.605	30	40	CJEB	biogenic
CCCCCCCCCCOc1ccc(CO)cc1	101004890	FPNKNAFCJDIAFT-UHFFFAOYSA-N	264.409	4.698	30	40	CJEB	
CCCCCCCCC(=O)c1cc(F)cc(F)c1	101472384	VLPKDDXAOSFMDZ-UHFFFAOYSA-N	254.320	4.898	30	40	CJEB	
O=C(/C=C/C=C(Cl)Cl)c1cccc2ccccc12	3132161	NMEFWPJYFOZTKY-RUDMXATFSA-N	277.150	4.898	30	40	CJEB	
O=C1C[C@H](c2ccccc2)CC2=C1C=C1C2=Nc2ccccc21	17024269	MFVIKQSPFFXKDS-CQSZACIVSA-N	297.357	4.613	30	40	CJEB	
CCCCc1ccc(C#C[C@](C)(O)C[C@H](C)CC)cc1	95633259	XFMRACXPPNVZHJ-APWZRJJASA-N	272.432	4.568	30	40	CJEB	
CC(C)/C(=N/Nc1nc2ccccc2s1)c1ccccc1	408587392	FQPUFVQGYUHVDB-MNDPQUGUSA-N	295.411	4.769	30	40	CJEB	
F/C(=C/CC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	575330234	AHNOMAZFVOKKBH-HNQUOIGGSA-N	296.079	4.625	30	40	CJEB	
Cc1cccc(/N=C\c2c(O)ccc3ccccc23)c1	61299	KPOSMMCBBUZMRX-UNOMPAQXSA-N	261.324	4.604	30	40	CJEB	
O=C1C=C(c2ccc(Cl)cc2)C[C@H](c2ccccc2)C1	1469183	HRIFKFVIOSLHQP-HNNXBMFYSA-N	282.770	4.870	30	40	CJEB	
CC(C)c1ccc([C@H](C#N)[C@@H](C#N)c2ccccc2)cc1	1597918	BVDWOWVVIHXAFT-OALUTQOASA-N	274.367	4.725	30	40	CJEB	
CCOc1cccc(/N=C/c2ccc3ccccc3c2O)c1	6223525	GKJIIRBAANIRGA-DEDYPNTBSA-N	291.350	4.695	30	40	CJEB	
O[C@H](/C(=N/c1ccccc1)c1ccccc1)c1ccccc1	16953644	ZHTOXPUFUPXHPZ-NHFXJNLRSA-N	287.362	4.541	30	40	CJEB	
Cc1cc(N/N=C2/C[C@H]3C=CC[C@@H]23)nc2ccc(Cl)cc12	23224112	ZBUGXFWWIROVGX-KZEOWVAKSA-N	297.789	4.561	30	40	CJEB	
Cc1ccc(C=Nc2sc3c(c2C#N)CCCC3)s1	245228839	GSNRWLTYRBZRIE-UHFFFAOYSA-N	286.425	4.619	30	40	CJEB	
C=CCc1c(C)nc2c(Cl)cccc2c1Cl	345814	YEGQJDPUYVNZTC-UHFFFAOYSA-N	252.144	4.579	30	40	CJEB	
CCC[C@H]1CC[C@H](c2cc(F)c(C#N)c(F)c2)CC1	299803352	KTBIKJACWUFHMI-HAQNSBGRSA-N	263.331	4.910	30	40	CJEB	
Cc1cc(C)cc(/N=C/c2ccc(OC3CSC3)cc2)c1	197742	AHFDYHWNGLEMPQ-VXLYETTFSA-N	297.423	4.548	30	40	CJEB	
CC1(C)/C(=N/N=C2/[C@H]3CC[C@H](C3)C2(C)C)[C@@H]2CC[C@H]1C2	38799276	XQRJPTRQKQARPX-PAFBGEADSA-N	272.436	4.696	30	40	CJEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(Cl)c(C)c1	95631675	OIQORZMHYLHXKY-RDJZCZTQSA-N	278.823	4.577	30	40	CJEB	
Cc1ccc(-c2cc(C)c(C#N)c3nc4ccccc4n23)cc1	2725747	OYNSJELQTIXCFW-UHFFFAOYSA-N	297.361	4.643	30	40	CJEB	
CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1	5652270	RVEXMKSEYNQNMN-WOJGMQOQSA-N	273.763	4.798	30	40	CJEB	
Cc1ccc(N/C=C2\C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1C	100508550	BCFQNBKACBVJKN-IZVVPPCGSA-N	283.415	4.624	30	40	CJEB	
Cc1ccc(N2CCS/C2=N/c2ccccc2)c(C)c1	100510603	YGGRTEZZYYJYCU-ISLYRVAYSA-N	282.412	4.544	30	40	CJEB	
C#CCOc1ccc(CNc2cccc(C)c2C)cc1Cl	409114105	IQGMJENNPBSLIV-UHFFFAOYSA-N	299.801	4.581	30	40	CJEB	
CCCc1ccc(C(=O)/C=C/c2ccccc2)cc1	575359224	ZYQKFQGMXWMPNT-SDNWHVSQSA-N	250.341	4.535	30	40	CJEB	
C=CC[C@@H](NCc1ccccc1)c1ccc(Cl)cc1	3315258	PDPJYNHHYJDVRH-QGZVFWFLSA-N	271.791	4.747	30	40	CJEB	
FC(F)(F)c1ccc(/C=N/Nc2cccc(Cl)c2)cc1	4933285	KTCOAKXRXSNPBL-DJKKODMXSA-N	298.695	4.805	30	40	CJEB	
O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1	6514540	MLTBAKXFRXZFTO-MDZDMXLPSA-N	276.257	4.602	30	40	CJEB	
CCCCCCCCCCCCCCOCCO	85733754	QHERURXKGFABNZ-UHFFFAOYSA-N	258.446	4.696	30	40	CJEB	
CC(=O)N(C)c1ccc(/N=C/c2ccc(C(C)C)cc2)cc1	27596	GTAOPVFBVNELCA-DEDYPNTBSA-N	294.398	4.543	30	40	CJEB	
CCCCCCCNc1ncnc2c3ccccc3n(C)c12	38144945	MRYVKZUMXGOQCX-UHFFFAOYSA-N	296.418	4.504	30	40	CJEB	
CCCCCCCNCc1ccc(Br)cc1	102568380	OLJVWGFERFICBE-UHFFFAOYSA-N	284.241	4.509	30	40	CJEB	
C(#CC(c1ccccc1)c1ccccc1)c1ccccc1	1646245	IQLRZAPROBSSMX-UHFFFAOYSA-N	268.359	4.870	30	40	CJEB	
CCCCCC[C@@](C)(O)C#Cc1cc(C)c(C)cc1C	95633888	FUABGQGXQJMRNY-LJQANCHMSA-N	272.432	4.685	30	40	CJEB	
COc1ccc(/N=C/c2c(OC)ccc3ccccc23)cc1	100003906	SDFYPIJTLCZAIF-DEDYPNTBSA-N	291.350	4.608	30	40	CJEB	
C=CCOc1ccc(CNc2ccc(C)cc2)cc1Cl	303138823	CMYNHQYFGJZRPR-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
Cc1ccc(-n2c(C)cc(/C=N/c3cccnc3)c2C)cc1	408739525	XHSBYQJDQYTHPT-CIAFOILYSA-N	289.382	4.548	30	40	CJEB	
O/N=C1/CCCCCCCCCC[C@@H]1N1CCCCC1	5621502	YPGPOKIALLCVCA-HMNTXPNISA-N	280.456	4.586	30	40	CJEB	
CCSc1ccccc1C(=O)/C=C/c1ccc(C#N)cc1	79106467	PKULLAJFQRYENU-VAWYXSNFSA-N	293.391	4.566	30	40	CJEB	
C=CCOc1ccc(Cl)cc1/C=N/c1ccc(C)cc1	8371820	OFHZCOJPEWKHTI-XDHOZWIPSA-N	285.774	4.964	30	40	CJEB	
N#Cc1cc(Cl)c(Cl)nc1-c1ccccc1Cl	96510641	VHHGBCDLZAIYCC-UHFFFAOYSA-N	283.545	4.580	30	40	CJEB	
C=CCOc1cccc(/C=N\c2cccc(C)c2C)c1	409218255	ZSIIAWFJVZZELU-UYRXBGFRSA-N	265.356	4.619	30	40	CJEB	
O=C1CCCCC/C1=C\Nc1cccc(C(F)(F)F)c1	6392138	YECYFAFJIWUCBZ-ZHACJKMWSA-N	283.293	4.534	30	40	CJEB	
N/C(=N\c1ccc(Cl)cc1Cl)c1ccccc1Cl	6863658	KMFRYRRZEZVIAU-UHFFFAOYSA-N	299.588	4.684	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Oc2cccc3ccccc23)cc1	16291694	RAZRRXCOBYVAEA-BUHFOSPRSA-N	288.346	4.924	30	40	CJEB	
O=C(/C=C\c1cc2ccccc2o1)c1ccc(Cl)cc1	33378897	JINCNZTUIKSEBN-KTKRTIGZSA-N	282.726	4.982	30	40	CJEB	
C=C(Br)Cc1ccccc1-c1ccccc1	71795155	ZGGZBAGBWXRRGU-UHFFFAOYSA-N	273.173	4.805	30	40	CJEB	
O=C1C=C(Nc2cccc(Cl)c2)C[C@H](c2ccccc2)C1	77029	JAZZRKZHLVYQKK-AWEZNQCLSA-N	297.785	4.783	30	40	CJEB	
CCCC(CCC)=NNc1ncnc2sc(C)c(C)c12	5166244	VCEXCDRKPUXNNM-UHFFFAOYSA-N	290.436	4.676	30	40	CJEB	
CN1/C(=C\C=N\c2ccccc2)C(C)(C)c2ccccc21	18130185	CUWPYPZFLVWSCO-ONPRKJMBSA-N	276.383	4.700	30	40	CJEB	
O=C1/C(=C\Nc2ccc(Cl)cc2)Sc2ccccc21	100401451	KIXVDIYOZGTDPI-NTEUORMPSA-N	287.771	4.582	30	40	CJEB	
CCc1ccc(/N=C/c2ccc(N3CCCCC3)cc2)cc1	137482825	ZAVCYMFVOBMVFP-LTGZKZEYSA-N	292.426	4.990	30	40	CJEB	
CCCCCCCCCCN[C@H](C=NO)c1ccccc1	254380823	KWEATCWTMKTFMX-GOSISDBHSA-N	290.451	4.918	30	40	CJEB	
Cc1c(/C=N\c2ccccc2S)c2ccccc2n1C	408814465	HBVFQQKWJKTWLL-WQRHYEAKSA-N	280.396	4.526	30	40	CJEB	
COc1ccc(/C=N/c2cc(C(C)C)c(O)cc2C)cc1	17287804	JUDOFUPCEWFQOU-YBFXNURJSA-N	283.371	4.583	30	40	CJEB	
CCCCCCCCCSCc1occc1C(=O)O	100567537	VAJSBRLRMHRHFU-UHFFFAOYSA-N	284.421	4.962	30	40	CJEB	
N#Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1	41127066	XNCCQDSGYMJMLW-UHFFFAOYSA-N	289.121	4.673	30	40	CJEB	
Cc1ccc(/N=C/c2cc(Cl)c(O)c(Cl)c2)cc1	8371751	MJOJSGJOWFFNSZ-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
N#C[C@@H]1Cc2c(Cl)ccc(Cl)c2-c2cccc(F)c21	133219	DAHRYXWYZNQQNW-QMMMGPOBSA-N	292.140	4.963	30	40	CJEB	
C#Cc1cccc(NCc2ccc(Cl)cc2Cl)c1	22151170	BAPGUBGPILTTBG-UHFFFAOYSA-N	276.166	4.587	30	40	CJEB	
Cc1ccc(N/C=C2\Sc3ccccc3C2=O)cc1C	100102392	ILLSIOPFVOAHEB-YBEGLDIGSA-N	281.380	4.545	30	40	CJEB	
CCCCCCCCCOC(=O)c1ccc(OC)cc1	1584037	VJHRENOBIICHMY-UHFFFAOYSA-N	278.392	4.603	30	40	CJEB	
Cc1nc2cc(/N=C/c3c[nH]c4ccccc34)ccc2s1	3154933	NQFNPSDXLYTPHR-GIJQJNRQSA-N	291.379	4.837	30	40	CJEB	
Oc1ccc2ccccc2c1/C=N/c1ccc(F)cc1F	5287413	ZFODLEAGTAFKTI-KEBDBYFISA-N	283.277	4.574	30	40	CJEB	
CCCCSc1nc(-c2ccc(OC)cc2)ccc1C#N	6783250	QEMLLKRYYQEFDQ-UHFFFAOYSA-N	298.411	4.521	30	40	CJEB	
CCCCCCCc1ccc([C@@H]2NCCS2)cc1	100007577	YATIBVVJYZDFRO-MRXNPFEDSA-N	263.450	4.535	30	40	CJEB	
CCCCCCCCCCCCCC(=O)CC(=O)OC	100061492	OEEDRMFBAHHVQI-UHFFFAOYSA-N	284.440	4.820	30	40	CJEB	
C/C(Nc1cccc(C)c1)=C1/Sc2ccccc2C1=O	100094468	PZBZESQYCUWCCU-ATVHPVEESA-N	281.380	4.627	30	40	CJEB	
Cc1sc(/N=C/c2ccccc2O)nc1-c1ccccc1	286108	PKTYYTIPYNTDIT-WOJGMQOQSA-N	294.379	4.575	30	40	CJEB	
CCc1ccc(/N=C/c2cc(Cl)ccc2OC)cc1	8084462	VQVIJSNEOKEUHZ-WOJGMQOQSA-N	273.763	4.662	30	40	CJEB	
C=CC[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21	18199868	STVLVHMDPVFVHA-UHFFFAOYSA-N	297.381	4.529	30	40	CJEB	
CCOc1ccc(N=Cc2c(O)ccc3ccccc23)cc1	254351950	WZLSZRQKQUTFBX-UHFFFAOYSA-N	291.350	4.695	30	40	CJEB	
O=C1C(=C2SCCS2)CCC/C1=C\c1ccccc1	3351228	LBSWEXZHTBWTPR-ACCUITESSA-N	288.437	4.515	30	40	CJEB	
CC(C)CCC[C@H](C)CC1=C(O)C(=O)CC1(C)C	38280045	CXNIPYROVKGGCD-LBPRGKRZSA-N	252.398	4.650	30	40	CJEB	
O=C(/C=C/c1cccc(O)c1)c1ccc(-c2ccccc2)o1	75110828	IQGXKXVDEYQCEV-MDZDMXLPSA-N	290.318	4.548	30	40	CJEB	
CCCCCCCCCC(=O)OCCC[C@H]1CCCO1	100300483	MCIBZJFAXPOJHU-MRXNPFEDSA-N	284.440	4.630	30	40	CJEB	
N#Cc1ccc(OCc2cccc3ccccc23)c(Cl)c1	6476733	JCQRIJJQDZIZQH-UHFFFAOYSA-N	293.753	4.944	30	40	CJEB	
C=CCNC(=S)NCCCCCCCCCCCC	104382569	SYQBBYBUBAGSBL-UHFFFAOYSA-N	284.513	4.557	30	40	CJEB	
Cc1ccc(N/C=C2/Sc3ccccc3C2=O)cc1C	100102390	ILLSIOPFVOAHEB-MHWRWJLKSA-N	281.380	4.545	30	40	CJEB	
CCCCCCCCN1N=C[C@@H](CC)[C@@H]1CCC	100313126	JGVBRDGBMFPRKK-CVEARBPZSA-N	252.446	4.843	30	40	CJEB	
CCCCCCCCc1ccc(C(=O)OCC)cc1	101105931	POSWANCOKFTNQZ-UHFFFAOYSA-N	262.393	4.766	30	40	CJEB	
N#Cc1ccc(CC2CCCCC2)n1Cc1ccc(F)cc1	226024333	GXZDDHPYWPIUBG-UHFFFAOYSA-N	296.389	4.670	30	40	CJEB	
Oc1cccc2c(/N=C/c3ccc(F)c(F)c3)cccc12	3241346	DWPWTFHNDIPCNU-KEBDBYFISA-N	283.277	4.574	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccc(CC)cc2)cc1OC	6942113	ULVPDWHAQJENOJ-XSFVSMFZSA-N	297.398	4.797	30	40	CJEB	
C=CCSc1nc(C)cc(/C=C\c2ccccc2)c1C#N	12338458	SDJYDNJZTOUFJP-KTKRTIGZSA-N	292.407	4.710	30	40	CJEB	
C=CCSc1ccccc1NC(=O)c1sccc1C	32738255	XKYCCWLPRWXNIG-UHFFFAOYSA-N	289.425	4.587	30	40	CJEB	
N#Cc1cncc(-c2ccc(Cl)c(Cl)c2)c1Cl	96510550	XDKYQHVPGDWPLY-UHFFFAOYSA-N	283.545	4.580	30	40	CJEB	
Cc1cccc(C(=O)/C=C\Nc2ccc(C)c(Cl)c2)c1	16349029	IERVYQFPWQCINA-HJWRWDBZSA-N	285.774	4.765	30	40	CJEB	
Cc1ccc(Sc2oc(-c3ccccc3)nc2C#N)cc1	27062047	WEUJYXVLBQIRQE-UHFFFAOYSA-N	292.363	4.673	30	40	CJEB	
CCCC[C@H](CC)[C@H](O)C#Cc1cc(Cl)cc(Cl)c1	95632905	ORYHCZCJNLHIMP-XJKSGUPXSA-N	299.241	4.922	30	40	CJEB	
O/N=C1/CCCCCC[C@H]1Sc1ccc(Cl)cc1	100965056	FGEZNEOMNUBUIS-UMWKZLPKSA-N	283.824	4.985	30	40	CJEB	
CCCC/C(=N\Nc1nc2ccccc2o1)c1ccccc1	5543078	KCJYPXIFXHMRNZ-HMMYKYKNSA-N	293.370	4.834	30	40	CJEB	
C=CCn1c([C@H](C)Oc2cccc(C)c2)nc2ccccc21	6753140	UTWNHJDMKKNYKQ-HNNXBMFYSA-N	292.382	4.671	30	40	CJEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1cc(C)c(C)cc1C	95633866	RCRRMBCTXJJDAN-IEBWSBKVSA-N	272.432	4.541	30	40	CJEB	
CCCCCCCCNCc1ccc(N(CC)CC)cc1	105342760	LMZPXLYYKCLVGS-UHFFFAOYSA-N	290.495	4.983	30	40	CJEB	
CC1(C)CC(=O)C2=C(C1)C[C@@]1(C)CC(C)(C)C[C@]2(C#N)C1	345275	RTBUNDDURLADET-RBUKOAKNSA-N	285.431	4.802	30	40	CJEB	
N#Cc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	566759	KHWSDSGRNHGVFF-GIJQJNRQSA-N	275.138	4.616	30	40	CJEB	
Clc1ccc(/C=N/c2nc3ccccc3s2)cc1	500040	ANIGWAOUZOMNAS-CXUHLZMHSA-N	272.760	4.700	30	40	CJEB	
Cc1ccccc1/C=C/C(=O)c1cc2ccccc2o1	5129509	JDZUXOVMSXFRHT-ZHACJKMWSA-N	262.308	4.637	30	40	CJEB	
C/C(=C\C(=O)c1ccccc1)Nc1c(C)cccc1C	32100297	WEWPLKMYCLTBKM-NTCAYCPXSA-N	265.356	4.502	30	40	CJEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\N(Cl)c1ccccc1	33368419	HLSVJSAWRBGFQT-LIQNAMIISA-N	289.806	4.556	30	40	CJEB	
C[C@@H](Cc1ccccc1)S[C@H](S)Cc1ccccc1	64220182	NWAKMUUFTYKLNP-YOEHRIQHSA-N	288.481	4.849	30	40	CJEB	
CCCCCCc1ccc(-c2ccc(C#N)cc2)nc1	4891626	MRGGVAVONGKJHH-UHFFFAOYSA-N	264.372	4.743	30	40	CJEB	
C=CCOc1ccccc1/C=N/c1ccc(C)c(Cl)c1	409202338	PVGOGROBESOKQK-XDHOZWIPSA-N	285.774	4.964	30	40	CJEB	
CCCC[C@H](CC)[C@H](O)C#Cc1ccc(C)c(Cl)c1	95631623	CZSXWJVKFQXIIC-DOTOQJQBSA-N	278.823	4.577	30	40	CJEB	
Cc1ccc(/N=C/c2cccn2-c2ccccc2)cc1	1102940	QBIRKYQYFCPFDB-XMHGGMMESA-N	260.340	4.536	30	40	CJEB	
CCCCCCC[C@@H](CC(=O)OCC)C(C)(C)C	1720174	CGJHAZROYNDERC-AWEZNQCLSA-N	256.430	4.962	30	40	CJEB	
COc1cccc(/C=C2\CCc3c(C)cc(C)cc3C2=O)c1	3582402	QYTATUUXOUVKHZ-LFIBNONCSA-N	292.378	4.525	30	40	CJEB	
O/N=C1/CCCCCCCCCC[C@H]1N1CCCCC1	5621495	YPGPOKIALLCVCA-FXBHHXAOSA-N	280.456	4.586	30	40	CJEB	
N/C(=N\c1cc(Cl)ccc1Cl)c1ccccc1Cl	8379936	SOVGEKZCLDQCKK-UHFFFAOYSA-N	299.588	4.684	30	40	CJEB	
C[C@@H]1CCC/C(=C/Nc2cccc(Cl)c2Cl)C1=O	409178155	FCGFAAJKHFBMOJ-URLRMUCDSA-N	284.186	4.678	30	40	CJEB	
Cc1cccc(/N=C2/c3ccccc3-c3ncccc32)c1	225983	DBBGYNOVECXLSC-VZCXRCSSSA-N	270.335	4.540	30	40	CJEB	
Fc1ccc(N/N=C/c2ccc(Cl)c(Cl)c2)cc1	5019370	WFMUDGPNTAWJHI-CAOOACKPSA-N	283.133	4.579	30	40	CJEB	
CC(C)C[C@H]1CC(=O)C=C(Nc2ccc(Cl)cc2)C1	5188568	KBFLAEGRPCEMFL-GFCCVEGCSA-N	277.795	4.661	30	40	CJEB	
CCCCCCCNCc1ccc(N(CC)CC)cc1	105253942	AXAPZULUZFVZOZ-UHFFFAOYSA-N	276.468	4.593	30	40	CJEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C	118927856	CYJOYLQIRRWROZ-GCOKGBOCSA-N	298.470	4.560	30	40	CJEB	
CCC(/C=C\c1ccccc1)=N/Nc1ccccc1	17142987	KARJIOPZHGAXLD-OICJTPSNSA-N	250.345	4.578	30	40	CJEB	
C#CCOC(=O)/C=C(C)/C=C\C[C@H](C)CCCC(C)C	43065314	FZRBKIRIBLNOAM-QTTNRHGCSA-N	276.420	4.518	30	40	CJEB	
CCCCCCCCCCCCCC(=O)OC[C@H]1CO1	72399900	WVRMZLGUSWWTOZ-MRXNPFEDSA-N	284.440	4.630	30	40	CJEB	in-vitro
CCCOc1cccc(/C=N\c2cccc(C)c2C)c1	409213186	SYTDFNBVHRFAPO-UYRXBGFRSA-N	267.372	4.843	30	40	CJEB	
Cc1ccc2c(c1)-c1ccc(Br)cc1C[C@H]2C#N	133243	XCPKTNSXKPFUPO-LBPRGKRZSA-N	298.183	4.588	30	40	CJEB	
COc1ccc(/C=C\C(=O)c2ccc3ccccc3c2)cc1	32151181	VZFRSPMIFYIXSS-JYRVWZFOSA-N	288.346	4.745	30	40	CJEB	
CCCCCCCC[C@@H]1N[C@@H]1CCCCCCCCO	104156528	KESAODXICHRORT-ZWKOTPCHSA-N	283.500	4.800	30	40	CJEB	
Cc1ccccc1/C=N/c1sc2c(c1C#N)CCCC2	59459987	ZCUCIDRGPWXUDP-YBFXNURJSA-N	280.396	4.558	30	40	CJEB	
O/N=C1/CCCC/C1=C\c1ccc(Cl)c(Cl)c1	102986694	OCGCTULPNOXNKZ-SBFJKYRKSA-N	270.159	4.781	30	40	CJEB	
Cc1ccc(/C=N/c2ccc(/N=C/c3ccc(C)o3)cc2)o1	301313	JJSYFXZBCOKJCD-AYKLPDECSA-N	292.338	4.991	30	40	CJEB	
N#Cc1ccc(COc2ccccc2-c2ccccc2)cc1	6128628	UQYDBBDRSXBUOL-UHFFFAOYSA-N	285.346	4.804	30	40	CJEB	
Cc1cc(Oc2cc(C#N)c3ccccc3n2)ccc1Cl	85055	DKPARQHVEOAAQC-UHFFFAOYSA-N	294.741	4.861	30	40	CJEB	
S=c1scc(-c2ccccc2)n1/N=C\c1ccccc1	1022315	BIAGXFVBJBNHOR-BOPFTXTBSA-N	296.420	4.828	30	40	CJEB	
Cc1ccc(/C(O)=C/C=N/c2ccc(C)c(C)c2)cc1	100035401	QQYUZOCPECVXMS-OMYAATJGSA-N	265.356	4.913	30	40	CJEB	
CCCCCCCCOCc1ccc(O)c2ncccc12	103601752	LIAHOBMFROLCJL-UHFFFAOYSA-N	287.403	4.818	30	40	CJEB	
O=C(/C=C\c1cccc(Cl)c1)c1ccccc1Cl	33376737	PGNJPPYRDJUKDJ-HJWRWDBZSA-N	277.150	4.890	30	40	CJEB	
CCOc1cccc(N/C(C)=C/C(=O)c2ccc(C)cc2)c1	33659910	XGSAFFRHWGKBKG-NTCAYCPXSA-N	295.382	4.592	30	40	CJEB	
CCCC[C@H](CC)[C@H](O)C#Cc1ccc(Cl)cc1C	95633417	VVSHFFQVUOBCAA-WMLDXEAASA-N	278.823	4.577	30	40	CJEB	
CC(C)[C@@H]1CC[C@@H](C)/C(=C\C(=O)c2ccccc2)C1	103211721	WKPZMAJNEQZHGS-LDHAAXQRSA-N	256.389	4.888	30	40	CJEB	
CCCCCCCCC[C@@H]1OCC(C)(C)[C@@H](C)O1	104361261	ASAZCBKJKQLHIR-HUUCEWRRSA-N	256.430	4.915	30	40	CJEB	
CCn1c(C)cc(/C=N/c2ccc(OC)c(Cl)c2)c1C	409071728	IANONWQVJLXERV-VCHYOVAHSA-N	290.794	4.537	30	40	CJEB	
N#Cc1c(Cl)ncc(Cl)c1-c1ccc(Cl)cc1	256054580	WWODKHCIFORJTK-UHFFFAOYSA-N	283.545	4.580	30	40	CJEB	
Cc1ccc(NC=CC(=O)[C@@]2(C)CC[C@H](C)C2(C)C)cc1	2049241041	QQWKZFTXPAXXIF-HNAYVOBHSA-N	285.431	4.952	30	40	CJEB	
C=C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	159353	GQZHGPTXTONDEY-UHFFFAOYSA-N	254.173	4.757	30	40	CJEB	
CC(F)(F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	100975054	PQQZRYQTIDELMW-UHFFFAOYSA-N	278.142	4.836	30	40	CJEB	
CCCCCCCCNCc1c(F)cccc1Cl	102562041	XPUHDODJAURUDM-UHFFFAOYSA-N	271.807	4.929	30	40	CJEB	
Clc1ccc(/N=C\c2ccc(Cl)s2)cc1	106891313	RDDYBZOGUVGRSG-AUWJEWJLSA-N	256.157	4.806	30	40	CJEB	
Cc1ccccc1/C=N/N=C1c2ccccc2-c2ccccc21	1710132	CBYWWSSDSQXUQV-HYARGMPZSA-N	296.373	4.847	30	40	CJEB	
CCOc1ccc(/C=N/c2ccc(C)cc2C)cc1OCC	6964200	GRFVUILQTDZMRM-DEDYPNTBSA-N	297.398	4.851	30	40	CJEB	
COc1ccc(/C=N/c2cc(C)ccc2C)cc1Cl	8368014	DVBLWXMAZGYWLZ-VCHYOVAHSA-N	273.763	4.716	30	40	CJEB	
C=CCCC(=O)c1ccc(Cl)c(C(F)(F)F)c1	575360898	KZJMJJZAZZAKNB-UHFFFAOYSA-N	262.658	4.508	30	40	CJEB	
CCCCCC[C@](C)(O)C#Cc1cccc(Cl)c1C	95631594	PHFYLVYWMHWDAG-KRWDZBQOSA-N	278.823	4.721	30	40	CJEB	
CCCCc1oc2ccccc2c1CC1=CC=C(O)CC1=O	100614032	CDYFWVHPYKBMHI-UHFFFAOYSA-N	296.366	4.659	30	40	CJEB	
CCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1	409093836	ASDAZCLCQNRJJC-LICLKQGHSA-N	288.734	4.561	30	40	CJEB	
Cc1cc(C)c(C(=O)/C=C/c2ccccc2)cc1C	4729123	ADISCMQRABRCOV-MDZDMXLPSA-N	250.341	4.508	30	40	CJEB	
N/C(=N/C(=C\c1ccccc1)c1ccccc1)c1ccccc1	6514139	RMZSOCFGZHZLCI-SILNSSARSA-N	298.389	4.590	30	40	CJEB	
O=C(/C=C\c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1	33376697	FLUPBLPNHLWRLJ-KMKOMSMNSA-N	294.247	4.741	30	40	CJEB	
CC(/C=N/O)=C(/Cl)c1ccc(-c2ccccc2F)cc1	165658	NALTUZHWFHPPAD-CBOWUIJFSA-N	289.737	4.923	30	40	CJEB	
O/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1	6276856	URHQYQOTIFBSAB-HMMYKYKNSA-N	288.350	4.965	30	40	CJEB	
N#C[C@@H](C(=O)c1cccs1)c1ccc(Cl)cc1Cl	6829215	VSWUCDMLRNQGGL-SNVBAGLBSA-N	296.178	4.545	30	40	CJEB	
CCCOc1ccc(/C=N/c2cc(C)ccc2C)cc1	6880844	WALYMAABJDIWCC-CPNJWEJPSA-N	267.372	4.843	30	40	CJEB	
CCCCCCCC(=O)Nc1cc(Cl)ccc1C	100168719	CQUJVXCGXLSHTD-UHFFFAOYSA-N	267.800	4.947	30	40	CJEB	
CCCC[C@H](CC)C(=NO)[C@@H](O)[C@H](CC)CCCC	256162692	SLCANKHLTWZHRV-LZWOXQAQSA-N	271.445	4.610	30	40	CJEB	
Cc1ccc(C(=O)ON=C2CCC(C(C)(C)C)CC2)cc1	31507	AAAHQBQKMLSOTM-UHFFFAOYSA-N	287.403	4.744	30	40	CJEB	
CCCCCCc1ccc(-c2ccc(C#N)cn2)cc1	13943556	DVIYKGLTUMOVDM-UHFFFAOYSA-N	264.372	4.743	30	40	CJEB	
COc1ccc(/C=N/c2ccc(C)cc2C)cc1Cl	8368638	OYCMJXLBPUWWEB-VCHYOVAHSA-N	273.763	4.716	30	40	CJEB	
O=C1CCCCC/C1=C\Nc1cc(Cl)ccc1Cl	17087122	YLJQICDWHJPAPR-MDZDMXLPSA-N	284.186	4.822	30	40	CJEB	
F/C(=C\CC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	103531109	UOBVIJYYBOVBBH-IWQZZHSRSA-N	296.079	4.625	30	40	CJEB	
Cc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)c(C)c1	32188714	TZHDAWCYHAWRAC-POHAHGRESA-N	270.759	4.853	30	40	CJEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N\OCc1ccc(F)cc1)C2	38534230	DOJRVNPEQYTUIW-MUYFYYQASA-N	275.367	4.545	30	40	CJEB	
O=C1CCCC/C1=C/Nc1ccccc1Oc1ccccc1	409105426	JGJDPZOVMDPINM-PFONDFGASA-N	293.366	4.918	30	40	CJEB	
Cc1ccc([C@H](c2ccccc2)C(CC#N)CC#N)cc1	1632892	SNWKNVGMEDCTCZ-IBGZPJMESA-N	274.367	4.570	30	40	CJEB	
C(=N/N=C(c1ccccc1)c1ccccc1)\c1ccsc1	3232519	DOAOFJDPQWHLQW-CPNJWEJPSA-N	290.391	4.620	30	40	CJEB	
CC(C)c1ccc(C(=O)Oc2ccc(C#N)cc2Cl)cc1	24838729	WKFBSEGODVFNER-UHFFFAOYSA-N	299.757	4.554	30	40	CJEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(Cl)c(C)c1	95631672	OIQORZMHYLHXKY-NVXWUHKLSA-N	278.823	4.577	30	40	CJEB	
COc1ccc(/C=N/c2cccc(C)c2C)cc1Cl	409214131	RHPDEYDVNOTGOX-VCHYOVAHSA-N	273.763	4.716	30	40	CJEB	
CCCCCCCCN1CO[C@@H]2CCc3ccccc3[C@@H]21	104225236	JVJYHXWGCLLKRU-MOPGFXCFSA-N	287.447	4.693	30	40	CJEB	
C[C@H](NCc1cccc(C#N)c1)c1cccc2ccccc12	11040872	KPOICJHJPAMPME-HNNXBMFYSA-N	286.378	4.562	30	40	CJEB	
C#CC[N+](C)(C)CCCCCCCCCCCC	1835275	XSJWTEZTQHSADD-UHFFFAOYSA-N	252.466	4.617	30	40	CJEB	
CCCCCCCNC(=O)c1ccc(C(C)C)cc1	2086055	JEYCPYBQRCSJRD-UHFFFAOYSA-N	261.409	4.510	30	40	CJEB	
CCCCCCCCCCNC(=O)c1cccc(OC)c1	2747016	ISIFBYCQBLWALK-UHFFFAOYSA-N	291.435	4.566	30	40	CJEB	
COc1ccc(-c2ccc3cccc4c3c2C(=O)C=C4)cc1	4293349	ZGRXGTCQXRGSEI-UHFFFAOYSA-N	286.330	4.725	30	40	CJEB	biogenic
Oc1c(/C=N/c2cccc(Cl)c2)ccc2ccccc12	32101576	NHQNHYGIPCHADR-YBFXNURJSA-N	281.742	4.949	30	40	CJEB	
CCc1ccccc1/N=C\c1ccc(N2CCCCC2)cc1	408851949	CDHPIMUAGBGMPM-PGMHBOJBSA-N	292.426	4.990	30	40	CJEB	
Cc1ccsc1/C=C/C(=O)c1cccc(Cl)c1	6340604	RTGBMULWAVUYNV-AATRIKPKSA-N	262.761	4.606	30	40	CJEB	
COc1cccc(C(=O)/C=C/c2ccc3ccccc3c2)c1	6510696	FXUOBXOBUTYOAW-ZRDIBKRKSA-N	288.346	4.745	30	40	CJEB	
CCC[N+](/C=C\C(=O)c1ccc(C)cc1)(CCC)CCC	33373987	WLHXPVNMCUEMGD-VBKFSLOCSA-N	288.455	4.738	30	40	CJEB	
CCCCCCCCCC(=O)c1ccc(OC)cc1O	100925768	LDDDIXFKQAEUQL-UHFFFAOYSA-N	278.392	4.724	30	40	CJEB	
CC[C@@H](C)c1ccccc1/N=C/c1cccc([N+](=O)[O-])c1O	5907528	XOYHFZUUVQVSMH-MBNTZHJCSA-N	298.342	4.565	30	40	CJEB	
CCCCCCSCCSC(C)(C)/C(C)=N/O	5951276	YPQYTVUFVVDYTA-WYMLVPIESA-N	277.499	4.662	30	40	CJEB	
C=CCNc1nc(-c2cc(Cl)sc2Cl)cs1	20673041	SVBVYHOOXGNVEK-UHFFFAOYSA-N	291.228	4.776	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2ccccc2Cl)cc1C	44844062	CMOOSHXJJPLVOT-MDZDMXLPSA-N	285.774	4.765	30	40	CJEB	
COc1ccc(/C(O)=C/C=N/c2cccc(Cl)c2)cc1	100035558	BJOJOXXAKMQMIS-NIZQRAKSSA-N	287.746	4.650	30	40	CJEB	
C1=CC[C@@H](/C=N/Nc2nc(-c3ccccc3)cs2)CC1	5775839	JTVKWOBWUPOLIG-VVBXCHJUSA-N	283.400	4.564	30	40	CJEB	
Cc1ccc(/N=C/c2ccc3ccccc3c2O)cc1	32101546	WJFRPEBTHLDPNY-XDHOZWIPSA-N	261.324	4.604	30	40	CJEB	
CCCC/C=C\C(F)(C(F)(F)F)C(F)(F)F	71790008	SEPVIDCBWMJUEC-WAYWQWQTSA-N	252.173	4.566	30	40	CJEB	
CC(C)N1c2cc(Cl)c(C#N)cc2[C@H](C)CC1(C)C	260719602	KBJPICHGXUZFSO-LLVKDONJSA-N	276.811	4.712	30	40	CJEB	
C=CCOc1ccccc1/C=N/c1cccc(Cl)c1C	8278068	VSICVBGOEMIQEC-XDHOZWIPSA-N	285.774	4.964	30	40	CJEB	
CCCCCC[C@@](C)(O)C#Cc1ccc(Cl)c(F)c1	95633389	KENMXKIUGNXRNM-MRXNPFEDSA-N	282.786	4.552	30	40	CJEB	
O=C1/C(=C\c2cccc3ccccc23)Cc2ccccc21	1043753	RQGPJWXDRZLKDH-ATVHPVEESA-N	270.331	4.662	30	40	CJEB	
CCCCCCCCOC(=O)/C=C/c1ccc(OC)cc1	1633886	PCQLCJLFQGMYHD-SDNWHVSQSA-N	290.403	4.612	30	40	CJEB	
C=C(C)CNC(=S)Nc1ccc(CCCCCC)cc1	16638440	APYSLJSEQXEDBE-UHFFFAOYSA-N	290.476	4.672	30	40	CJEB	
Cc1cccc(C)c1/N=C\c1ccc2ccccc2c1O	100248520	VOJFAZWCVDHHOS-NDENLUEZSA-N	275.351	4.913	30	40	CJEB	
CCCN1c2cc(Cl)c(C#N)cc2[C@@H](C)CC1(C)C	223775752	DTWWWQIXASWCCK-NSHDSACASA-N	276.811	4.714	30	40	CJEB	
O=[N+]([O-])c1cc(/C=N/c2ccc(Cl)cc2)ccc1Cl	224170	LOXOPJMLMUWEHO-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
O=[N+]([O-])c1ccc(/C=N/c2cccc3ccccc23)s1	18143518	RIZQIHSQTLYUGA-MHWRWJLKSA-N	282.324	4.560	30	40	CJEB	
COc1ccc2cc(C(=O)/C=C\c3cccs3)ccc2c1	33380904	LHQGBQQCMOVGJH-HJWRWDBZSA-N	294.375	4.806	30	40	CJEB	
Cc1ccc(C(=O)/C=C/C=C/c2cccs2)cc1	51330166	CNOBLRLRFISOQL-WVORFHHMSA-N	254.354	4.509	30	40	CJEB	
C/C(=N\c1sc2c(c1C#N)CCCC2)c1ccc(C)o1	101559991	FQXZWOFANTVMGB-WOJGMQOQSA-N	284.384	4.541	30	40	CJEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC/C2=N\N	118926696	OTWRKZRQJVDSJI-JGSZYOMLSA-N	288.479	4.734	30	40	CJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2cccc(F)c2)C1	408563895	RVSRTUDZOHDMPQ-FNDVETGQSA-N	289.394	4.927	30	40	CJEB	
Cc1cc(/C=N\c2ccc3ccccc3c2)c(C)n1C	408779204	BSTHNQMNAWJWPR-UNOMPAQXSA-N	262.356	4.546	30	40	CJEB	
CC[C@H]1CCc2c(c(-c3ccccc3)[nH]c(=S)c2C#N)C1	170622676	ZQKOXUPZYHJIOS-LBPRGKRZSA-N	294.423	4.798	30	40	CJEB	
FC(F)(F)c1ccc(/C=N/Nc2ccccc2Cl)cc1	4933290	FBNAVYNQHQBYML-DJKKODMXSA-N	298.695	4.805	30	40	CJEB	
C#CCOc1ccc(Cl)cc1CNc1cccc(C)c1C	409109298	BEGSAPIOGVOMQX-UHFFFAOYSA-N	299.801	4.581	30	40	CJEB	
C=CCCC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F	575360423	CTUXPALSMDDLKM-UHFFFAOYSA-N	296.210	4.873	30	40	CJEB	
C[C@@H]1C/C(=C/c2ccccc2)C(=O)/C1=C\c1ccccc1	104062454	UXKDFKBXAPVURZ-KDCWVDQVSA-N	274.363	4.763	30	40	CJEB	
COc1ccc(-n2cccc2/C=N\c2cccc(C)c2)cc1	408955668	YGHFXXHZNZNPRV-ZHZULCJRSA-N	290.366	4.545	30	40	CJEB	
CC(C)=CC(=O)c1ccc(-c2ccccc2)c(F)c1	575357703	SXASZCKAVGQQTD-UHFFFAOYSA-N	254.304	4.642	30	40	CJEB	
CCCCCCCCCCOS(=O)(=O)c1ccccc1	59479172	PUBNPKMXGRPTQT-UHFFFAOYSA-N	298.448	4.533	30	40	CJEB	
Cc1ccc(/N=C/c2cc(Cl)ccc2O)c(Cl)c1	100037446	XACZIIIXCVNAKA-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
C[S@@+]1C=Cc2ccccc2[C@H]1c1ccc(Cl)cc1	104168554	YQMUMUFWBBFSGX-AEFFLSMTSA-N	273.808	4.662	30	40	CJEB	
CC1(C)C/C(=C\c2ccccc2)C(=O)c2ccccc21	5105015	QWWUWPNHRLBCLZ-NTCAYCPXSA-N	262.352	4.634	30	40	CJEB	
C[C@@H](Cc1ccccc1)S[C@@H](S)Cc1ccccc1	64220184	NWAKMUUFTYKLNP-WMLDXEAASA-N	288.481	4.849	30	40	CJEB	
N#CCCCCCCC(=O)c1ccc(C(F)(F)F)cc1	2392921	DAFXTBXSBIZTRX-UHFFFAOYSA-N	283.293	4.752	30	40	CJEB	
C/C(=C\C(=O)c1ccccc1)Nc1ccccc1Cl	100220139	DPZSLFKXHUUDDX-VAWYXSNFSA-N	271.747	4.539	30	40	CJEB	
C=CCCCCCCCCC(=O)NCCc1ccccc1	4401917	PWACKOAFIUJOGF-UHFFFAOYSA-N	287.447	4.652	30	40	CJEB	
CC[C@@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccccc1	1577863	DYVQSJVLMSWWDO-OALUTQOASA-N	276.379	4.853	30	40	CJEB	
C#CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	20357539	PBVYQNVGBPHPOW-UHFFFAOYSA-N	291.177	4.748	30	40	CJEB	
CCCCCCCCC(=O)O[C@H](C)CC[C@H]1CCCO1	104053439	HNZPKADNHHKFSU-HZPDHXFCSA-N	284.440	4.628	30	40	CJEB	
CCCCCCCCCCCCCC[C@H](O)CC(=O)O	100305273	FWZUXWSQLNHYIC-INIZCTEOSA-N	286.456	4.913	30	40	CJEB	
CCCCCCCCCCCNC(=O)c1ccccc1	3155565	RWDNBRITKLAUTL-UHFFFAOYSA-N	275.436	4.947	30	40	CJEB	
CCOc1cccc(/C=N/c2ccc(C)c(Cl)c2)c1O	5286798	BTJGZKFHPFIXFD-VCHYOVAHSA-N	289.762	4.503	30	40	CJEB	
C=CCNCc1ccc(-c2ccc(Cl)cc2Cl)o1	6855907	JBEFPTHWWLZDJG-UHFFFAOYSA-N	282.170	4.529	30	40	CJEB	
CSc1ccc(/C=N/Nc2ccc(Cl)cc2)cc1	4919927	PSADHAKYKZUNCD-MHWRWJLKSA-N	276.792	4.508	30	40	CJEB	
Clc1ccc(CN/N=C/c2cccc3ccccc23)cc1	10118904	LBJSEBDBZRTQJF-FYJGNVAPSA-N	294.785	4.617	30	40	CJEB	
C=C(Br)Cc1ccc(CCCCC)cc1	71795066	VVFUWUIIUZIAHB-UHFFFAOYSA-N	267.210	4.870	30	40	CJEB	
CCCCCCC[C@H](CC)C(=O)OCCC(C)C	1694452	YJCJACLIXVJLSX-HNNXBMFYSA-N	256.430	4.962	30	40	CJEB	
CC1=C/C(=N\Nc2cc(C(F)(F)F)ccc2Cl)CC1	6047219	KOEGFDJHQQWHPT-ZDLGFXPLSA-N	288.700	4.867	30	40	CJEB	
N#Cc1ccc(-c2ccc(Cl)cc2Cl)nc1Cl	12357251	KAMITLQYGOMUFU-UHFFFAOYSA-N	283.545	4.580	30	40	CJEB	
C1C[C@@H]2[C@@H]3C[C@H](C/C3=N\N=C3/C[C@H]4C[C@H]3[C@@H]3CCC[C@H]43)[C@H]2C1	257345770	IPMPDKGHTLRJQQ-VWGPZPMHSA-N	296.458	4.696	30	40	CJEB	
Cc1ccc([C@H](C)CC(=O)/C=C/c2ccccc2)cc1	4267058	KFISWBJQHQEPIA-QSOAKEGCSA-N	264.368	4.771	30	40	CJEB	
C=CCOc1ccc(/C=N/c2ccc(C)cc2)cc1Cl	8371873	MGIWKXCPXMYVSW-XDHOZWIPSA-N	285.774	4.964	30	40	CJEB	
Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)cc1	96006209	DDNKLPBPRNKRFI-YBFXNURJSA-N	281.742	4.949	30	40	CJEB	
Fc1ccc(/N=C/c2cccn2-c2ccccc2)c(F)c1	408859057	VSDCJFMLASINQU-UDWIEESQSA-N	282.293	4.506	30	40	CJEB	
Clc1ccccc1/N=C/c1ccc2ccccc2n1	384801	SIOGTOIRYFHUDC-WOJGMQOQSA-N	266.731	4.639	30	40	CJEB	
Cc1cc(/C=N/c2ccccc2O)c(C)n1-c1ccccc1	1091603	FYSIGNLHKSAUJK-DEDYPNTBSA-N	290.366	4.550	30	40	CJEB	
Cc1cc(/C=C/C(=O)c2ccc(Cl)s2)cc(C)c1O	5128688	OCWXRBXDIIMDDI-ONEGZZNKSA-N	292.787	4.620	30	40	CJEB	
COc1ccc2cc(C(=O)/C=C/c3cccs3)ccc2c1	5128964	LHQGBQQCMOVGJH-CMDGGOBGSA-N	294.375	4.806	30	40	CJEB	
CC(C)Oc1ccc(/C=C2/CCc3ccccc3C2=O)cc1	12653871	SSVDLFBJSXUUJZ-LGMDPLHJSA-N	292.378	4.686	30	40	CJEB	biogenic
CCCCCCCc1c(C)nc(SC(C)C)nc1O	98048996	ZBSYREIITAVDPJ-UHFFFAOYSA-N	282.453	4.504	30	40	CJEB	
O=C1/C(=C/Nc2ccc(Cl)cc2)Sc2ccccc21	100401453	KIXVDIYOZGTDPI-ZROIWOOFSA-N	287.771	4.582	30	40	CJEB	
CC(C)c1ccc(N/C=C/C(=O)c2ccccc2)cc1	409057282	KDDMSGOLBACDRR-OUKQBFOZSA-N	265.356	4.619	30	40	CJEB	
O=C1C(=C2SCCCS2)CC/C1=C\c1ccccc1	3353284	BNFFDBNDYBIIQW-ACCUITESSA-N	288.437	4.515	30	40	CJEB	
CCCCCCCCCN1CCN(c2ccccc2)CC1	103008415	UOUPJSZSPKTYOY-UHFFFAOYSA-N	288.479	4.559	30	40	CJEB	
CCc1ccccc1/N=C/c1ccc(N2CCCC2)cc1	408959708	DONLDIKWAGFRMR-HMMYKYKNSA-N	278.399	4.600	30	40	CJEB	
N#CCc1nc(-c2ccccc2)c(-c2ccccc2)s1	3223758	VKHRCABQTIQSBZ-UHFFFAOYSA-N	276.364	4.543	30	40	CJEB	
C=CCCC(=O)c1cc(C(F)(F)F)ccc1Cl	575360262	ANGMAHPFLQCCFP-UHFFFAOYSA-N	262.658	4.508	30	40	CJEB	
C=CCOc1ccc(/C=N/c2ccc(C)cc2)cc1OCC	6961091	KXUIGPVADCTCIR-XSFVSMFZSA-N	295.382	4.709	30	40	CJEB	
O=C1c2ccccc2/C(=N/c2ccccc2)[C@H]1c1ccccc1	101861031	JSDWMVDDZQKWAD-WEACTYFJSA-N	297.357	4.788	30	40	CJEB	
C=CCCCCCCCCCP(=O)(OC)OC	627276260	SQIJBWOLANQDCT-UHFFFAOYSA-N	262.330	4.779	30	40	CJEB	
CCCCCCCCOc1ccc(NC(=O)C2CC2)cc1	2056645	NAEQWOXCLDGWCE-UHFFFAOYSA-N	289.419	4.774	30	40	CJEB	
C=CCSc1nnc(Nc2ccc(C(C)C)cc2)s1	6787162	MVNKZXLKRTWUEO-UHFFFAOYSA-N	291.445	4.683	30	40	CJEB	
Oc1ccccc1/C=N/c1ccc2[nH]c3c(c2c1)CCCC3	3130005	MZHBZAKNUILUIY-UDWIEESQSA-N	290.366	4.503	30	40	CJEB	
C#CCOc1ccc(/C=N/c2ccc(CC)cc2)cc1Cl	8084658	BIXIYQASOMVQLR-DEDYPNTBSA-N	297.785	4.665	30	40	CJEB	
Cc1cc(C)cc(Oc2ccc(C(F)(F)F)cc2C#N)c1	1404383	ONIWXOCOHSBSFH-UHFFFAOYSA-N	291.272	4.986	30	40	CJEB	
O/N=C1/CCCC/C1=C/c1ccc(Cl)c(Cl)c1	104281780	OCGCTULPNOXNKZ-XCRWTIQCSA-N	270.159	4.781	30	40	CJEB	
C=CCOc1cccc(/C=N\c2ccc(C)cc2C)c1	409217111	RTJUBQSDDXYDPZ-UYRXBGFRSA-N	265.356	4.619	30	40	CJEB	
CN(C)c1ccc(/C=N/c2cc(Cl)ccc2Cl)cc1	86053387	WPONCOUMKNSQJX-VCHYOVAHSA-N	293.197	4.810	30	40	CJEB	
C(=N/c1nc2c(s1)-c1ccccc1CC2)\c1cccs1	408722600	LSTSFDPGTQNNNS-LICLKQGHSA-N	296.420	4.721	30	40	CJEB	
C#CCOc1ccc(Cl)cc1/C=N/c1cc(C)ccc1C	8367924	FBAROSICXOFRAA-UDWIEESQSA-N	297.785	4.719	30	40	CJEB	
N#Cc1ccc(-c2ccc(/C=N/c3cccc(F)c3)o2)cc1	409024083	UNALUTOERVZDKI-CIAFOILYSA-N	290.297	4.708	30	40	CJEB	
CCn1c(C)cc(/C=N\c2ccc(Cl)cc2)c1C	409065224	GXQXPZDNJSXWNY-YVLHZVERSA-N	260.768	4.529	30	40	CJEB	
CCCCCCCCOC(=O)Cc1c[nH]c2ccccc12	1621669	KJJNHJDDJXRPBX-UHFFFAOYSA-N	287.403	4.614	30	40	CJEB	
Cc1ccc(/N=C/c2cc(C)c(O)c(C)c2)cc1Cl	6449773	KEVGECNLOLJXOO-GIJQJNRQSA-N	273.763	4.721	30	40	CJEB	
Fc1ccccc1/C=N/c1ccc(Cl)cc1Cl	100034474	LFHAZAKDSZNMIF-CAOOACKPSA-N	268.118	4.883	30	40	CJEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1n1c2ccccc2c2ccccc21	100988701	SQJXMXVAGRXOEW-DDWZCLETSA-N	290.366	4.596	30	40	CJEB	
O=C1c2ccccc2-c2ccc(/N=C\c3cccs3)cc21	104180954	HBSYVOMOOJGVET-ODLFYWEKSA-N	289.359	4.710	30	40	CJEB	
CC[C@H](C)/C(=N/c1ccc(Cl)c(Cl)c1)N(C)C	104364754	YETCOPHNOQIHKS-PCWCKFBZSA-N	273.207	4.631	30	40	CJEB	
Cc1ccc(C)c(/N=C/c2c(C)[nH]c3ccccc23)c1	273820	DXYGGPHOKFISLB-YBFXNURJSA-N	262.356	4.844	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(OC3CSC3)cc2)cc1C	440264	RUDRXXSQSHHQDE-VXLYETTFSA-N	297.423	4.548	30	40	CJEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(C)c(C)c1)C2	4185577	RPJOGHFODHVZQO-KXBFYZLASA-N	283.415	4.624	30	40	CJEB	
FC(F)(F)c1ccc(/C=N/Nc2ccc(Cl)cc2)cc1	4919941	CSAFYOGMZGTHSJ-DJKKODMXSA-N	298.695	4.805	30	40	CJEB	
COc1ccc2ccccc2c1/C=N/c1ccccc1C	8570795	SCJGLDRQUAKRCR-DEDYPNTBSA-N	275.351	4.907	30	40	CJEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(Cl)c(Cl)c1	95633459	FWKXMJJKJGMXNP-NHYWBVRUSA-N	285.214	4.532	30	40	CJEB	
Cc1ccc(C)c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1	66169	YFHCNFBFEPPFGQ-RQZCQDPDSA-N	288.734	4.616	30	40	CJEB	
Cc1cccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c1	6333364	QEJORQQKEARASZ-RGVLZGJSSA-N	295.773	4.643	30	40	CJEB	
c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1	7350105	RQMWJSWLKXHIEZ-UHFFFAOYSA-N	271.389	4.542	30	40	CJEB	biogenic,in-vivo
C1C[C@H]2[C@H]3C/C(=N\N=C4/C[C@H]5C[C@H]4[C@H]4CCC[C@@H]45)[C@@H](C3)[C@@H]2C1	257345768	IPMPDKGHTLRJQQ-IAGDEBLHSA-N	296.458	4.696	30	40	CJEB	
Cc1cccc(-n2c(C)cc(/C=N/c3ccco3)c2C)c1	408761925	IJZBHNNKZCQGEH-XDHOZWIPSA-N	278.355	4.746	30	40	CJEB	
N#Cc1ccccc1COc1ccc(Cl)c2ccccc12	2647704	NBNQIXYDYYCCBH-UHFFFAOYSA-N	293.753	4.944	30	40	CJEB	
O=C(/C=C(/c1ccccc1)C(F)(F)F)c1cccs1	4186847	ILHYPSMBPFLOCP-LUAWRHEFSA-N	282.286	4.577	30	40	CJEB	
Cc1ccc(/C=N/Nc2cccc(C(F)(F)F)c2)s1	5018702	YOXKSQGMLDBAAE-CAOOACKPSA-N	284.306	4.521	30	40	CJEB	
CC(C)c1ccccc1/N=C/c1ccc(N2CCCC2)o1	59138621	ZOHGMKYLVFWEBP-CPNJWEJPSA-N	282.387	4.754	30	40	CJEB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/Nc1nc3ccccc3s1)C2	100213976	DSUZRVNQKPGKQB-AGIKKIGOSA-N	299.443	4.910	30	40	CJEB	
Clc1ccc(/C=N\c2ccc(Cl)cc2)cc1	100399310	PTAAKBXEUATSIJ-SXGWCWSVSA-N	250.128	4.744	30	40	CJEB	
CCOc1ccc(/C=N/c2cccc(C(F)(F)F)c2)cc1	361232	UXNBDLBQFCEEBH-RGVLZGJSSA-N	293.288	4.855	30	40	CJEB	
C[C@@H]1CCc2c(sc(/N=C/c3cccs3)c2C#N)C1	503406	HGYXXUSYHKZINQ-IYPWXLATSA-N	286.425	4.557	30	40	CJEB	
CCOc1cc(/C=N/c2ccc(C)cc2)cc(Cl)c1O	575684	JNNCXNKIRCERFJ-VCHYOVAHSA-N	289.762	4.503	30	40	CJEB	
CCCCc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1	1838930	MRRDTSHEZGVAFW-UHFFFAOYSA-N	276.339	4.565	30	40	CJEB	
C/C(CCc1oc2ccccc2c1-c1ccc(C)o1)=N/O	12436644	GJFMVXPJVLELAJ-WQRHYEAKSA-N	283.327	4.784	30	40	CJEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\CCc1ccccc1	13404083	LCGNUGFTJCILKL-WRHXIEKYSA-N	268.400	4.571	30	40	CJEB	
Cc1ccccc1/N=C\c1cc(C)n(-c2ccccn2)c1C	409251368	PSBWFISVFQASKR-BKUYFWCQSA-N	289.382	4.548	30	40	CJEB	
CCCCCCCCCCN1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2C1	104373950	AGGDRMGJUVISTO-VJANTYMQSA-N	275.480	4.881	30	40	CJEB	
N#Cc1ccccc1CSc1ccc(Cl)cc1	4680800	XBGMPMQGSUHNQS-UHFFFAOYSA-N	259.761	4.504	30	40	CJEB	
CCCCCn1c(C#N)cc(N)c1Sc1ccc(C)cc1	225888296	AJQRZMFIEQMUEU-UHFFFAOYSA-N	299.443	4.592	30	40	CJEB	
CCCCCCCCCCNC(=O)/C=C/c1ccco1	3155154	ZIJUCRXRMJFJTR-OUKQBFOZSA-N	277.408	4.550	30	40	CJEB	
O=C(/C=C/c1cccc(Oc2ccccc2)c1)c1ccc[nH]1	4185337	AEWGXBKVOLFPNT-VAWYXSNFSA-N	289.334	4.703	30	40	CJEB	
C=CCOc1ccc(CNCCCCCCCC)cc1	102561825	GUFJPRVKYLTZRR-UHFFFAOYSA-N	275.436	4.702	30	40	CJEB	
O/C(=C\C=N\Cc1ccccc1)c1ccc(Cl)cc1	105027770	MYJLWJOTWZNUHA-WBQIDJJASA-N	271.747	4.510	30	40	CJEB	
CCOc1cccc(/N=C\c2ccc(Cl)s2)c1	408965003	FKERASLRCLHHGO-DHDCSXOGSA-N	265.765	4.551	30	40	CJEB	
O=C(/C=C/c1ccc(F)cc1)c1cccc2ccccc12	5669589	ZINDBJFCWYAQOB-JLHYYAGUSA-N	276.310	4.875	30	40	CJEB	
Cc1ccc(Sc2ccc(C#N)cc2C)cc1C	7737558	XMHSANKMKVMRAJ-UHFFFAOYSA-N	253.370	4.635	30	40	CJEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2c(C)cccc2C)c1	44844367	HRGHPOGVLQBIPF-ZHACJKMWSA-N	279.383	4.729	30	40	CJEB	
Cc1ccc(Cl)cc1/N=C\c1cc(Cl)ccc1O	16347250	IJOAWNJWIIGKAO-IUXPMGMMSA-N	280.154	4.758	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1ccc(F)c(C(F)(F)F)c1	575361205	SUKJOQVRRVJLJL-RMKNXTFCSA-N	294.247	4.741	30	40	CJEB	
Fc1ccc(/C=N/c2cccc(Cl)c2Cl)cc1	2147442	FJIJNRYQNRGZMQ-CAOOACKPSA-N	268.118	4.883	30	40	CJEB	
C=C(C)CCC[C@@H](C)CCOC(=O)c1ccccc1	3845691	WAMANGVSGOBEEJ-OAHLLOKOSA-N	260.377	4.616	30	40	CJEB	biogenic
CCCCOc1ccc2nc(C)cc(N=[N+]=[N-])c2c1	16942250	AYVTWQOJISWIDO-UHFFFAOYSA-N	256.309	4.664	30	40	CJEB	
CCc1ccc(/C=C/C(=O)c2cccc(Cl)c2)cc1	71977013	GNECZARGMACMRO-ZHACJKMWSA-N	270.759	4.799	30	40	CJEB	
COc1ccc(/C=N\c2cc(C(C)C)c(O)cc2C)cc1	100405317	JUDOFUPCEWFQOU-ODLFYWEKSA-N	283.371	4.583	30	40	CJEB	
CCCCCCCC[C@@H]1C[C@@H]1C(=O)NCc1ccccc1	101534662	IACGVITVTNVFPO-MSOLQXFVSA-N	287.447	4.690	30	40	CJEB	
CCc1ccccc1/N=C\c1c(C)n(C)c2ccccc12	408815516	HXMCCCNTOIJBTM-MOSHPQCFSA-N	276.383	4.800	30	40	CJEB	
CCc1ccc(OC/C=C(/C)CC[C@@H]2O[C@]2(C)CC)cc1	1733553	VAYPLBGNZPCLCF-GCAXBUKTSA-N	288.431	4.922	30	40	CJEB	
c1csc([C+](c2cccs2)c2cccs2)c1	16430669	UPALKDJZVWLBFP-UHFFFAOYSA-N	261.416	4.890	30	40	CJEB	
Cc1cc(C)c(/C=N/c2cc([N+](=O)[O-])ccc2C)c(C)c1	298078	DMMIJJBYJQMQDW-VCHYOVAHSA-N	282.343	4.579	30	40	CJEB	
C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2S	5298970	BXHVPEXIOIUONM-RSJGLCBASA-N	288.456	4.547	30	40	CJEB	
Cc1cccc(/C=C/C(=O)c2ccccc2Cl)c1	6867162	NHZFDCJVUIDDBB-MDZDMXLPSA-N	256.732	4.545	30	40	CJEB	
C=CCOc1ccc(/C=C2\Sc3ccccc3C2=O)cc1	13574977	XPPJQMRGWHABHR-ATVHPVEESA-N	294.375	4.581	30	40	CJEB	
CCc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1	32118409	QDPYAOJYMPYMOG-VAWYXSNFSA-N	270.759	4.799	30	40	CJEB	
C=C(C/C(=C\[S@](C)=O)c1ccccc1)c1ccccc1	4984507	OBYGVJXQUSORIV-WORNYLJVSA-N	282.408	4.510	30	40	CJEB	
CC/C(=N\Nc1nc2ccccc2s1)c1ccc(F)cc1	5161521	ROSPESIFHHKHLO-CPNJWEJPSA-N	299.374	4.662	30	40	CJEB	
O=C1c2ccccc2/C(=N/c2ccccc2)[C@@H]1c1ccccc1	101861039	JSDWMVDDZQKWAD-MMDUXOIOSA-N	297.357	4.788	30	40	CJEB	
O=C1CCCCC/C1=C\Nc1ccc(Cl)c(Cl)c1	110131485	IEKUPJNJYACTDN-MDZDMXLPSA-N	284.186	4.822	30	40	CJEB	
Clc1ccccc1/N=C/c1ccc2ncccc2c1	3176218	RZANIAPJFWWEMW-YBFXNURJSA-N	266.731	4.639	30	40	CJEB	
CC(=C/c1ccccc1)/C=N/Nc1ccc(Cl)cc1	3245065	CURIQYKAMUONTE-APKIYPECSA-N	270.763	4.841	30	40	CJEB	
CCCCOc1ccc([C@H](C#N)c2ccccc2)cc1	4867005	SNGGUMHEXXZILC-GOSISDBHSA-N	265.356	4.521	30	40	CJEB	
Cc1cc(C)c(C#N)c(Oc2cc(Cl)ccc2Cl)n1	12511259	DILNXFVPQHNUDX-UHFFFAOYSA-N	293.153	4.669	30	40	CJEB	
CC1=Nc2ccccc2/C1=N/Nc1cccc2ccccc12	12603395	SMDWIFFHCMHDJR-ZBJSNUHESA-N	285.350	4.762	30	40	CJEB	
Cc1ccc(C)c(N/C=C/C(=O)c2ccc(C)c(C)c2)c1	44843872	DYBQVECRABFYFZ-MDZDMXLPSA-N	279.383	4.729	30	40	CJEB	
N#Cc1cc(-c2ccccc2)cnc1Sc1ccccc1	3133100	WUJVDBYAKSCQDJ-UHFFFAOYSA-N	288.375	4.771	30	40	CJEB	
C[C@H](/N=C/c1ccc(Br)cc1)c1ccccc1	96178959	PHNRFDACGLJKJT-OOIIIRTPSA-N	288.188	4.629	30	40	CJEB	
Oc1c(/C=N\c2cccc(Cl)c2)ccc2ccccc12	100248407	NHQNHYGIPCHADR-ODLFYWEKSA-N	281.742	4.949	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(N3CCCC3)cc2C)cc1C	408961044	QGXPPCYVTCTAGU-KGENOOAVSA-N	292.426	4.963	30	40	CJEB	
O=C(/C=C/c1ccc2ccccc2c1)c1ccccc1	5278606	PPOCACRLAHOHAW-ACCUITESSA-N	258.320	4.736	30	40	CJEB	
CCCCCCCCOc1ccc(Cl)cc1C(=O)O	105710875	UCRFIUVPOGZKMC-UHFFFAOYSA-N	284.783	4.778	30	40	CJEB	
Oc1ccccc1/C=N/c1ccc(Oc2ccccc2)cc1	130760	AVTBTCIZZJMJMC-XSFVSMFZSA-N	289.334	4.935	30	40	CJEB	
ClC12C[C@H]3C[C@H](C1)CC(C/N=C/c1cccs1)(C3)C2	100872827	MVXMYQQXZQKDID-HOSCTTLQSA-N	293.863	4.745	30	40	CJEB	
Cc1ccccc1/N=N/c1c(C)nc(S)c(C#N)c1C	4365778	VSEGVCBTSUNZAA-VHEBQXMUSA-N	282.372	4.583	30	40	CJEB	
C=C[C@@H]1C[C@H]2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	4558751	VHHRQFQTXAZYFB-HJWMZSJCSA-N	293.410	4.507	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)o1	16348061	TUAXUXUWIQEKJD-GQCTYLIASA-N	281.138	4.791	30	40	CJEB	
CCCCCCCNCCOc1ccc(Cl)cc1C	100027164	KERNKSYKWBPGAR-UHFFFAOYSA-N	283.843	4.587	30	40	CJEB	
C=C(Br)CCc1ccc(C(C)C)cc1	1848444254	FTCMGSKFVMKBPP-UHFFFAOYSA-N	253.183	4.651	30	40	CJEB	
Cc1[nH]c2ccccc2c1/C=C1\CCc2ccccc2C1=O	1722656	KYGXAMONAKTHDM-NTCAYCPXSA-N	287.362	4.689	30	40	CJEB	
C=C(C)COc1cccc(C(=O)Nc2ccc(C)c(C)c2)c1	8570658	KZNXSFKTPHNOCB-UHFFFAOYSA-N	295.382	4.511	30	40	CJEB	
Cc1ccc(C(=O)/C=C\Nc2ccc(Cl)cc2F)cc1	16291722	UGTTZIKZYFMBDP-HJWRWDBZSA-N	289.737	4.596	30	40	CJEB	
Oc1ccc(Cl)cc1/C=N\c1ccc(C(F)(F)F)cc1	40477019	ZBQQFGFAAHWPSX-UWVJOHFNSA-N	299.679	4.815	30	40	CJEB	
Cc1ccc(COc2ccc3ccccc3c2/C=N/O)cc1	103850379	BFWOLSHYMSHSGD-UDWIEESQSA-N	291.350	4.535	30	40	CJEB	
CSC1=C/C(=N/Cc2ccccc2)CC(C)(C)S1	104246866	OZPOPMKWFFSMGB-SSZFMOIBSA-N	277.458	4.748	30	40	CJEB	
CC[C@@H](C)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1	409090782	QDWPFNKGEDCALV-MBNTZHJCSA-N	298.342	4.565	30	40	CJEB	
C[C@]12CCC=C1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2	253617235	DDMOWPVLHPYMKT-KANFNMMFSA-N	270.416	4.829	30	40	CJEB	
COc1ccc(/N=C/c2ccc(Cl)s2)cc1Cl	408965087	GINJRLXFBZSRNW-VIZOYTHASA-N	286.183	4.814	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccccc2C)c(C)c1	71977105	HQJHXKWPFITNJY-PKNBQFBNSA-N	250.341	4.508	30	40	CJEB	
Clc1ccc(/N=C\c2ccccc2Cl)cc1	100397872	PRMCHDFWRMALCQ-SXGWCWSVSA-N	250.128	4.744	30	40	CJEB	
CCOc1cccc(/N=C\c2c(O)ccc3ccccc23)c1	105366488	VFCJDGNWKMQFFW-MOSHPQCFSA-N	291.350	4.695	30	40	CJEB	
Cc1cccc(/N=C\c2ccc(N3CCCC3)cc2C)c1	408959821	GHQIEAFVNIXKPE-ZHZULCJRSA-N	278.399	4.654	30	40	CJEB	
CCCCCCCCCCCCCOC[C@@H]1CO1	103593222	ZCZCZLVSKGCRTD-MRXNPFEDSA-N	256.430	4.713	30	40	CJEB	
N#C[C@@H](Cc1ccccc1Cl)c1ccccc1Cl	41414204	LHDLGAUBHLWNFZ-GFCCVEGCSA-N	276.166	4.843	30	40	CJEB	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC[C@@H]3O[C@@]312	257345576	BUFVYXMPJGYSKJ-XJBBOAPUSA-N	274.448	4.941	30	40	CJEB	
CC(C)=NOC(=O)N(c1ccccc1)c1cccc(C)c1	4403604	VDLAUDMNWTXNBY-UHFFFAOYSA-N	282.343	4.666	30	40	CJEB	
CC(C)c1ccc(C(=O)/C=C/Nc2ccccc2F)cc1	51318662	VRWCEHZWRCBKOZ-VAWYXSNFSA-N	283.346	4.758	30	40	CJEB	
CC(C)c1ccc(C(=O)/C=C/Nc2cccc(F)c2)cc1	51318664	JTSSREGUCWRTIY-ZHACJKMWSA-N	283.346	4.758	30	40	CJEB	
C=CCOc1ccc(CNc2ccccc2C)cc1Cl	409115697	SXQANMBNQGSTAQ-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
CC(C)c1ccc([C@H](C#N)[C@H](C#N)c2ccccc2)cc1	1597920	BVDWOWVVIHXAFT-MOPGFXCFSA-N	274.367	4.725	30	40	CJEB	
Cc1cccc(N/N=C2\C(O)=Nc3ccc(C(C)C)cc32)c1	7932327	AGKWGLMLPKSZTK-UHFFFAOYSA-N	293.370	4.536	30	40	CJEB	
C=C[C@@](C)(CCC=C(C)C)OC(=O)/C=C\c1ccccc1	17303484	DPFUEXLIKDHJNB-QQBSYFJQSA-N	284.399	4.934	30	40	CJEB	
COC(=O)c1ccc(/N=N/c2ccc(N=[N+]=[N-])cc2)cc1	32689341	UXWWURPVNQHAFY-WUKNDPDISA-N	281.275	4.830	30	40	CJEB	
C#CCOc1ccc(/C=N/c2ccc(C)c(C)c2)cc1Cl	409203817	YDUYWHXCZICZKR-UDWIEESQSA-N	297.785	4.719	30	40	CJEB	
c1ccc(C[N+](Cc2ccccc2)=C2CCCCC2)cc1	1727816	MTRCENFLKDDTGY-UHFFFAOYSA-N	278.419	4.804	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2cc(Cl)cc(Cl)c2)o1	4715593	HITDEDBKVNACBN-SNAWJCMRSA-N	296.153	4.703	30	40	CJEB	
COc1ccc(C(=O)/C=C\c2cccc3ccccc23)cc1	17023079	QUCMFZOJKRASJO-KAMYIIQDSA-N	288.346	4.745	30	40	CJEB	
CON=C(c1cc2ccccc2o1)c1cc2ccccc2o1	68603846	BESAPYUMFBSTSE-UHFFFAOYSA-N	291.306	4.578	30	40	CJEB	
CC1(C)C/C(=N\O)c2cnc3c(ccc4ccccc43)c2C1	103542951	VTCYVMMENYSOCW-HEHNFIMWSA-N	290.366	4.539	30	40	CJEB	
Cl/C(C=Nc1ccccc1)=C\Nc1ccccc1	254798299	RUZFGJKXFPPZJN-LWUUGPRASA-N	256.736	4.581	30	40	CJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc(F)cc2)C1	408564293	YDWOHUFZXXXBSE-FNDVETGQSA-N	289.394	4.927	30	40	CJEB	
CCc1ccccc1/N=C/c1cccn1-c1ccccc1	408854309	CEQVNABIKZAOFL-HMMYKYKNSA-N	274.367	4.790	30	40	CJEB	
Cc1ccsc1/C=C/C(=O)c1ccc(Cl)cc1	5423060	GXISCSVCTZCUBE-VOTSOKGWSA-N	262.761	4.606	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccc(C)s2)c(C)c1	6432958	UWCUMLUXTVFZTO-VQHVLOKHSA-N	256.370	4.569	30	40	CJEB	
CSC(/C=C\c1ccccc1)=N\c1ccccc1	17109372	KGDXVHCSIVRCDZ-NQJJCMTOSA-N	253.370	4.793	30	40	CJEB	
CCCCCc1ccc(NCc2cccc(C#N)c2)cc1	21035308	XHFSFCFXGRHELF-UHFFFAOYSA-N	278.399	4.903	30	40	CJEB	
CCOc1ccc(/C=C/C(=O)c2ccc(C)c(C)c2)cc1	32126715	YSVBMYFEQISMLI-XYOKQWHBSA-N	280.367	4.598	30	40	CJEB	
CCCCCCCNC(=O)c1cc2cc(Cl)ccc2[nH]1	98045189	DSPOWMNRGIGVGA-UHFFFAOYSA-N	292.810	4.522	30	40	CJEB	
C[S@+]1C=Cc2ccccc2[C@@H]1c1ccc(Cl)cc1	104168550	YQMUMUFWBBFSGX-FUHWJXTLSA-N	273.808	4.662	30	40	CJEB	
C=CCOc1ccc(-c2nc3ccccc3s2)cc1OC	8113432	RUSVKANVIYZEPH-UHFFFAOYSA-N	297.379	4.537	30	40	CJEB	
CCOc1ccc(/C=C/C(=O)c2ccc(SC)cc2)cc1	17197930	LBFBXTGIHBGUGI-AWNIVKPZSA-N	298.407	4.703	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2ccccc2C(C)C)cc1	32100086	HZKPATBYVOVDNE-OUKQBFOZSA-N	279.383	4.927	30	40	CJEB	
CC(C)=NNc1nc2c(-c3ccccc3)cccc2s1	40545563	DLPFKTAJSGWWQY-UHFFFAOYSA-N	281.384	4.771	30	40	CJEB	
C=C(C)Cn1c([C@@H](C)N2CCCCCC2)nc2ccccc21	21175856	OPKNGYJEOISNHG-MRXNPFEDSA-N	297.446	4.549	30	40	CJEB	
C[C@@H]1C/C(=N\Nc2nc3ccccc3s2)CC(C)(C)C1	33040435	MZRXIHDILRWIMX-UCXYNXEWSA-N	287.432	4.910	30	40	CJEB	
CCCCCCCCC[C@H](O)CCCCCC(=O)O	59200973	PHFQJBDKBCFMOS-HNNXBMFYSA-N	272.429	4.523	30	40	CJEB	
Cc1oc(-c2ccsc2)nc1CSCCCCC#N	95419527	MZRIZDYWUBHOKU-UHFFFAOYSA-N	292.429	4.639	30	40	CJEB	
CCCCCC[C@@](C)(O)C#Cc1ccc(C)c(Cl)c1	95631646	FNZNZKCCHJCXTA-QGZVFWFLSA-N	278.823	4.721	30	40	CJEB	
CN(C)c1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1	100003925	VEIYTNNZPCNDOO-VCHYOVAHSA-N	293.197	4.810	30	40	CJEB	
Cc1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1	409229182	KVNIOFXANGGEQO-FYJGNVAPSA-N	289.382	4.548	30	40	CJEB	
Clc1c(/C=N/Cc2ccco2)sc2ccccc12	3202631	SDPOSUOGPICFKF-CXUHLZMHSA-N	275.760	4.767	30	40	CJEB	
C(=N/Nc1ccccc1)\c1ccc(Oc2ccccc2)cc1	6864321	KZJIQXZYNPOUIZ-HMMYKYKNSA-N	288.350	4.925	30	40	CJEB	
CC(C)c1ccc([C@@H](C#N)[C@H](C#N)c2ccccc2)cc1	1597919	BVDWOWVVIHXAFT-RTBURBONSA-N	274.367	4.725	30	40	CJEB	
CC(C)c1ccc(C(=O)/C=C/Nc2ccccc2)cc1	51318610	RJCGQEBZXDHYDQ-OUKQBFOZSA-N	265.356	4.619	30	40	CJEB	
CCCCCCCCC(=O)CCCCCCC(=O)O	86037089	SEWAOKNHYLYQEL-UHFFFAOYSA-N	270.413	4.731	30	40	CJEB	endogenous,in-man
CCCC(=O)Nc1ccc(/N=C/c2ccc(C)s2)cc1	361344	OVRKPQCWHPZNBA-GZTJUZNOSA-N	286.400	4.546	30	40	CJEB	
CS/C(=N\c1ccc(Cl)cc1)Nc1ccc(F)cc1	6182733	SXANAOFGSCNABE-UHFFFAOYSA-N	294.782	4.942	30	40	CJEB	
N#Cc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1	136670	SQGSECUTYYGGSN-GIJQJNRQSA-N	275.138	4.616	30	40	CJEB	
Oc1ccc(/C=N/c2ccc(-c3ccccc3)cc2)cc1	222563	UEADODMGGXSPQD-XSFVSMFZSA-N	273.335	4.810	30	40	CJEB	biogenic
O=C(/C=C/C=C/c1ccccc1)/C=C/c1ccccc1	5946243	ISTXRHJZVWZATL-JMYNOJCWSA-N	260.336	4.539	30	40	CJEB	
Cc1cc(/N=C/c2ccc3ccccc3c2O)ccc1F	8549159	VOADUBBXMORWCU-RGVLZGJSSA-N	279.314	4.744	30	40	CJEB	
ClC12C[C@H]3C[C@@H](C1)CC(C/N=C/c1cccs1)(C3)C2	12654996	MVXMYQQXZQKDID-DAVSIYIWSA-N	293.863	4.745	30	40	CJEB	
C=CCOc1cccc(CNc2cccc(Cl)c2C)c1	409120145	VKLSHRAIANCCIG-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
CCCCCCCCN1CO[C@H]2CCc3ccccc3[C@@H]21	104225232	JVJYHXWGCLLKRU-OALUTQOASA-N	287.447	4.693	30	40	CJEB	
CCCCCCCCC(=O)N1[C@@H](C)CCC[C@H]1C	1732503	GNIRRVGESQZCMQ-GASCZTMLSA-N	253.430	4.527	30	40	CJEB	
Cc1ccc(Cl)cc1C(=O)/C=C/c1ccccc1	575357949	MVRMAKPKSSJUJG-CSKARUKUSA-N	256.732	4.545	30	40	CJEB	
CC(C)c1ccc([C@@H](C#N)[C@@H](C#N)c2ccccc2)cc1	1597917	BVDWOWVVIHXAFT-RBUKOAKNSA-N	274.367	4.725	30	40	CJEB	
C=C1OC(=O)O[C@]1(C)CC/C=C(\C)CCC=C(C)C	2025007	PNAFHLHESBUDJC-QSOAKEGCSA-N	264.365	4.899	30	40	CJEB	
N#C[C@H](c1ccccc1)C12CC3CC(CC(C3)C1)C2	4931280	KLLAXBCEWFRMSH-UFPBRMSXSA-N	251.373	4.510	30	40	CJEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cccc(C)c1C)C2	472430	BZGWOKCEFNGSIQ-KXBFYZLASA-N	283.415	4.624	30	40	CJEB	
C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(C)cc1	6640596	GUJPBNXMOKTAIU-VCHYOVAHSA-N	294.185	4.533	30	40	CJEB	
Cc1ccc(N/C=C\C(=O)[C@]2(C)CC[C@H](C)C2(C)C)cc1	100364012	QQWKZFTXPAXXIF-IBWGAGNYSA-N	285.431	4.952	30	40	CJEB	
C/C=C\C=C/COC(=O)CCCCCCCCC	104158414	RIAFYJJDDNQGRL-QBZDRKLNSA-N	252.398	4.803	30	40	CJEB	
C#CCOc1ccc(Cl)cc1CNc1ccc(CC)cc1	409117628	PNPKUEQASHHQKZ-UHFFFAOYSA-N	299.801	4.527	30	40	CJEB	
Fc1cccc(/C=N/N(c2ccccc2)c2ccccc2)c1	4926151	LWHSFUROHGGVPX-RCCKNPSSSA-N	290.341	4.998	30	40	CJEB	
C/C(=C\c1ccc(Cl)cc1)C(=O)c1cccs1	7698963	RDVNDCXIRSJYSR-MDZDMXLPSA-N	262.761	4.688	30	40	CJEB	
CCOc1ccccc1/C=N/c1cc(Cl)ccc1C	6965205	FZHFBAOCJNEIII-WOJGMQOQSA-N	273.763	4.798	30	40	CJEB	
C/C(C/C=C/c1ccccc1)=N\Nc1ccccc1	16137198	FXFRKROXJLRPEN-NOMCZCQPSA-N	250.345	4.578	30	40	CJEB	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(C)c1	32100386	CPLIGRSSSMKLMJ-NTCAYCPXSA-N	265.356	4.502	30	40	CJEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(C)c(C)c2)cc1	51318758	FRZMJJVURZYKKN-VAWYXSNFSA-N	295.382	4.511	30	40	CJEB	
CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(N)=O	100048134	PIBPDMARGRAGIJ-SJORKVTESA-N	297.483	4.720	30	40	CJEB	
Oc1ccccc1/C=N/[C@H]1[C@H]2CCC[C@H]1C1=C(CCCC1)C2	100741486	USZLVICCEDTGEY-PSYAORNOSA-N	295.426	4.870	30	40	CJEB	biogenic
COc1ccc2ccccc2c1/C=N/c1cccc(C)c1	297280	HTWPHCVBNIWIOM-DEDYPNTBSA-N	275.351	4.907	30	40	CJEB	
CCCCCCC(=O)/C=C/c1ccccc1Cl	1725840	HBVVTEYMQYVCTF-VAWYXSNFSA-N	250.769	4.893	30	40	CJEB	
O=C(/C=C/Oc1cccc2ccccc12)c1ccc(F)cc1	16545055	ICEUVCIWBOFLQK-OUKQBFOZSA-N	292.309	4.754	30	40	CJEB	
O=C(/C=C\c1ccc2ccccc2c1)c1ccccc1	32063352	PPOCACRLAHOHAW-QBFSEMIESA-N	258.320	4.736	30	40	CJEB	
O=C(/C=C/c1ccccc1O)c1ccc(Cl)cc1Cl	51330033	BSSZZMBTTFYYLJ-VMPITWQZSA-N	293.149	4.595	30	40	CJEB	
CC(C)[C@H]1CC[C@H](C)/C(=C/C(=O)c2ccccc2)C1	100364245	WKPZMAJNEQZHGS-BIZBRERQSA-N	256.389	4.888	30	40	CJEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1cccc(Cl)c1)C2	100749397	LXVYAEXVRPBIPG-PXAZEXFGSA-N	289.806	4.661	30	40	CJEB	
C[C@@]12CCC=C1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2	2049238294	DDMOWPVLHPYMKT-WNHJNPCNSA-N	270.416	4.829	30	40	CJEB	
COc1ccc(N=C(c2ccccc2)c2ccccc2)cc1	1734567	AOYNFODYHKOEKG-UHFFFAOYSA-N	287.362	4.864	30	40	CJEB	
CCCCCCCCCCOC(=O)c1ccc(N)cc1	3151703	PNLSIUIFFUBFFU-UHFFFAOYSA-N	277.408	4.566	30	40	CJEB	
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)C=C[C@]3(C)[C@H]1CC2	34215381	LYQLGOGKDQKQAX-QYXZOKGRSA-N	272.432	4.764	30	40	CJEB	in-vitro
Cc1ccc(/C(O)=C/C=N/c2cccc(C)c2)cc1	100035581	CCKAJWYAJHKEMP-ICFDZUSXSA-N	251.329	4.605	30	40	CJEB	
CCCC#C[C@@H]1CON(c2ccccc2)[C@H]1c1ccccc1	3152453	ABRRZHZZKZJCQP-QUCCMNQESA-N	291.394	4.599	30	40	CJEB	
c1ccc(/N=C2\c3ccccc3CN2c2ccccc2)cc1	17221613	NYFZFDOLBPSPCL-QZQOTICOSA-N	284.362	4.785	30	40	CJEB	
C=C(C)CCc1ccc(OCc2ccccc2)cc1	43502349	LLKASFQEDQTAKI-UHFFFAOYSA-N	252.357	4.774	30	40	CJEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(C)c(C)c1)C2	100283380	RPJOGHFODHVZQO-BEFAXECRSA-N	283.415	4.624	30	40	CJEB	
CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(C(C)(C)C)cc1	95631470	ZQZCQQIIBPTQNB-DNVCBOLYSA-N	272.432	4.523	30	40	CJEB	
Cc1cc(C)c2c(c1)C(=O)/C(=C\c1cccc(F)c1)CC2	96021855	HTLQFKCXIPSJFP-GDNBJRDFSA-N	280.342	4.655	30	40	CJEB	
CCCCCC[C@](C)(O)C#Cc1cc(Cl)ccc1C	95631747	HNCDYZJSRYXTJQ-KRWDZBQOSA-N	278.823	4.721	30	40	CJEB	
CC1(C)OC(C)(C)/C(=C/c2c(Cl)cccc2Cl)C1=O	99108	OQSPICKVUKFYHJ-CSKARUKUSA-N	299.197	4.533	30	40	CJEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\Nc1ccc(Cl)cc1	13403912	VGJDFOYMUHZDDA-AMHCJQIMSA-N	289.806	4.661	30	40	CJEB	
CCOc1ccccc1N/C=C/C(=O)c1ccc(C)c(C)c1	44843912	VGVCXWLXAFIIPU-VAWYXSNFSA-N	295.382	4.511	30	40	CJEB	
O=C1/C(=C\c2ccccc2)CCC/C1=C/c1ccccc1	1031369	CTKKGXDAWIAYSA-DJTQBEGKSA-N	274.363	4.907	30	40	CJEB	
Cc1ccccc1/C=C1/CC(C)(C)c2ccccc2C1=O	16973557	QFHHLCHJUOZYPM-VBKFSLOCSA-N	276.379	4.943	30	40	CJEB	
N#CCC[C@@H]1CCCC/C1=N\N=C1/CCCC[C@@H]1CCC#N	255190568	YBBJOOTZMQYUIY-BWALQORKSA-N	298.434	4.771	30	40	CJEB	
O=C(/C=C/c1cccc(O)c1)c1cc2cc(Cl)ccc2o1	12785943	WCFSWZNMZWLYDX-GQCTYLIASA-N	298.725	4.688	30	40	CJEB	
C=CCc1ccccc1O[C@H](C)c1nc2ccc(F)cc2[nH]1	16903978	BLOKQHIOWJMIPA-GFCCVEGCSA-N	296.345	4.571	30	40	CJEB	
CCCCCCCCCCC[C@H](CCN(C)C)OC(C)=O	100932021	LKKAYUVXGQJIRZ-GOSISDBHSA-N	299.499	4.791	30	40	CJEB	
C=C(c1ccccc1)N1C=CC(=C/C=C2/C=CC=CC2=O)C=C1	334157139	VEJASOVVJQXRJK-NDENLUEZSA-N	299.373	4.548	30	40	CJEB	
C/C(=N/c1sc2c(c1C#N)CCCC2)c1ccc(C)cc1	4567443	JRYCNSKBISPZTA-MOSHPQCFSA-N	294.423	4.948	30	40	CJEB	
C=CCn1c(-c2ccc(Cl)cc2)nc2ccccc21	4749395	AMTOJDLELSIBCE-UHFFFAOYSA-N	268.747	4.543	30	40	CJEB	
CSc1ccccc1/N=C\c1c(C)n(C)c2ccccc12	408850263	JSMWWROSODUJNT-UNOMPAQXSA-N	294.423	4.959	30	40	CJEB	
COc1ccc2cc(/C=C/C(=O)c3ccc(C)o3)ccc2c1	12916845	YBVAZWDAWFYUII-WEVVVXLNSA-N	292.334	4.646	30	40	CJEB	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1c(C)cccc1C	32100409	HSXFHKGDILYCPV-FOWTUZBSSA-N	279.383	4.810	30	40	CJEB	
N#Cc1cccnc1Oc1ccc2oc3ccccc3c2c1	32735894	JWQPZHWMJBXKGH-UHFFFAOYSA-N	286.290	4.645	30	40	CJEB	
CCCCCCCCCCCCCCNC[C@@H](C)O	100925986	OTBNHPAEPOLSAB-QGZVFWFLSA-N	271.489	4.658	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1cc(F)c(Cl)c(F)c1	575357840	VOVZAQRJGZOSEX-VOTSOKGWSA-N	278.685	4.514	30	40	CJEB	
CN=C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	1590054	MJSYQEWTRBFUSN-UHFFFAOYSA-N	276.166	4.725	30	40	CJEB	
CCCCCCCCCCCNC(=O)c1ccoc1C	2744822	HYIIOWZELBDILQ-UHFFFAOYSA-N	279.424	4.849	30	40	CJEB	
C=CCOc1ccc(CNc2ccccc2)cc1Cl	237696781	UIVYPKHPJPEHMS-UHFFFAOYSA-N	273.763	4.517	30	40	CJEB	
Cc1ccc(/N=C2/c3ccccc3-c3ncccc32)cc1	12447513	MLSPRYZKFZKDRN-VZCXRCSSSA-N	270.335	4.540	30	40	CJEB	
CCOc1ccccc1/N=C\c1ccc2ccccc2c1O	32101560	AVLBSFIPGQOYEM-MOSHPQCFSA-N	291.350	4.695	30	40	CJEB	
O[C@@H](/C(=N\c1ccccc1)c1ccccc1)c1ccccc1	100499161	ZHTOXPUFUPXHPZ-GOBJLOIFSA-N	287.362	4.541	30	40	CJEB	
C=C(C/C(=C\[S@@](C)=O)c1ccccc1)c1ccccc1	4984505	OBYGVJXQUSORIV-GJPUVDBCSA-N	282.408	4.510	30	40	CJEB	
C/C(=C\C(=O)c1ccccc1)Nc1cc(C)ccc1C	32100295	WSLYQHIXYGLTMU-NTCAYCPXSA-N	265.356	4.502	30	40	CJEB	
CC[C@@H](C)c1ccccc1/N=C/c1ccc2c(c1)OCO2	102653451	CYWABWHJPGYLKN-OTGIAGGSSA-N	281.355	4.679	30	40	CJEB	
O=C(/C=C/Nc1cc(Cl)ccc1Cl)c1cccs1	409351043	XBQVYDBBFYJGKM-AATRIKPKSA-N	298.194	4.863	30	40	CJEB	
Cc1cc(C)cc(/N=C2\SCCN2Cc2ccccc2)c1	3426705	SYRWEYPPHKAQDI-HNENSFHCSA-N	296.439	4.540	30	40	CJEB	
c1ccc(N/N=C(\c2ccccc2)c2cccs2)cc1	5103234	UQGWGIVTLZIFDE-HTXNQAPBSA-N	278.380	4.613	30	40	CJEB	
O=C(/C=C/c1ccccc1Cl)c1cc(Cl)ccc1O	6528511	DJWIIZNUTCDRGV-FNORWQNLSA-N	293.149	4.595	30	40	CJEB	
Cc1ccc(-c2nc(C#N)c(Sc3ccccc3)o2)cc1	27664192	ZKYQEIZZPXYZOL-UHFFFAOYSA-N	292.363	4.673	30	40	CJEB	
C#CCOc1ccc(CNc2cc(C)ccc2C)cc1Cl	409114193	DKCBLZOEYRJBNA-UHFFFAOYSA-N	299.801	4.581	30	40	CJEB	
O=C(/C=C\c1ccc(Cl)c(Cl)c1)c1cccs1	5664984	WYBSEBZDXWKGMZ-XQRVVYSFSA-N	283.179	4.951	30	40	CJEB	
N#C/C(=N\c1ccc(Cl)cc1)c1ccc(Cl)cc1	17024280	YONAHOGLIGAPJX-NBVRZTHBSA-N	275.138	4.638	30	40	CJEB	
COc1ccccc1C(=O)/C=C/c1ccc(C(C)(C)C)cc1	32157892	MZRKVTFUPSHWAE-SDNWHVSQSA-N	294.394	4.889	30	40	CJEB	
Cc1cc(/N=C/c2ccc(Cl)s2)ccc1F	408965920	JZFXPVXQBOZHTK-VIZOYTHASA-N	253.729	4.600	30	40	CJEB	
COc1ccc2cc(/C=N/c3ccccc3)c(Cl)nc2c1	190150	RVMCRVNWDOHVOE-YBFXNURJSA-N	296.757	4.647	30	40	CJEB	
CCCCCCCNC(=O)Nc1cccc(Cl)c1C	1640267	CYUGNKVBRHMZHJ-UHFFFAOYSA-N	282.815	4.740	30	40	CJEB	
CC1=C/C(=N\Nc2ccc(C(F)(F)F)cn2)CC(C)(C)C1	14361400	QUUBZNKHEJVSBS-UDWIEESQSA-N	297.324	4.635	30	40	CJEB	
SC1c2cc(Cl)ccc2-c2ccc(Cl)cc21	17021229	MCQJIAMHSRYEJZ-UHFFFAOYSA-N	267.180	4.993	30	40	CJEB	
C/C(=N/O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	104354254	UPPMLCHPBFHENL-ZDLGFXPLSA-N	294.181	4.975	30	40	CJEB	
Cc1cccc(/N=N/c2c(C)nc(S)c(C#N)c2C)c1C	3848892	OPSYYCUGMLPINI-FMQUCBEESA-N	296.399	4.891	30	40	CJEB	
Cc1ccc(N/C=C\C(=O)[C@]2(C)CC[C@@H](C)C2(C)C)cc1	13405326	QQWKZFTXPAXXIF-HYJUVGBTSA-N	285.431	4.952	30	40	CJEB	
C=C(C/C(=C/[S@@](C)=O)c1ccccc1)c1ccccc1	16953990	OBYGVJXQUSORIV-BXWQOUMASA-N	282.408	4.510	30	40	CJEB	
O=C1/C(=C\c2ccc(F)cc2)CC/C1=C/c1ccc(F)cc1	67763	CKZMWJORQGFJMR-NFLUSIDLSA-N	296.316	4.795	30	40	CJEB	
CSc1ccc(N/C=C/C(=O)c2cc(C)ccc2C)cc1	44844653	DTOWATHTCABPCK-ZHACJKMWSA-N	297.423	4.834	30	40	CJEB	
C(=N/c1nc2c(s1)-c1ccccc1CC2)\c1ccccc1	408723164	RACXIYASBDXNOV-XDHOZWIPSA-N	290.391	4.659	30	40	CJEB	
Cc1ccc([C@@H](C)CC(=O)/C=C/c2ccccc2)cc1	4267053	KFISWBJQHQEPIA-ISBHARSQSA-N	264.368	4.771	30	40	CJEB	
O=C(/C=C\C=C/c1ccccc1)c1ccc(Cl)cc1	31719675	NJZYARIVQCEJQT-XEQVNJCQSA-N	268.743	4.792	30	40	CJEB	
Cc1cccc(NN=C2c3ccccc3-c3ccccc32)c1	4923951	DJXXOGLMALNTSK-UHFFFAOYSA-N	284.362	4.840	30	40	CJEB	
c1ccc(CC/N=C2\CCCc3c2[nH]c2ccccc32)cc1	15952673	OFKPNWSGKKQHTO-XUTLUUPISA-N	288.394	4.536	30	40	CJEB	
N#Cc1ccccc1Oc1ccc(Cl)cc1Cl	140803	UTLUAJUFCRYPDL-UHFFFAOYSA-N	264.111	4.657	30	40	CJEB	
O=C(/C=C/c1c(Cl)cccc1Cl)c1cccc(O)c1	6790092	YFRYWWRGMLGVOI-BQYQJAHWSA-N	293.149	4.595	30	40	CJEB	
C=CCOc1ccc(Cl)cc1CNc1cccc(C)c1	409121328	UTCBWHHNWOKVSN-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
COc1cccc(/C=C/C(=O)c2ccc3ccccc3c2)c1	6549622	MWIFCBMBFRJMBC-FMIVXFBMSA-N	288.346	4.745	30	40	CJEB	
COc1ccc(Cl)cc1/C=N/c1ccc(C)cc1C	8368542	JMYLSYONGFTLBK-VCHYOVAHSA-N	273.763	4.716	30	40	CJEB	
CCCCCCCCCC(=O)N1CCCC[C@@H]1CC	104158122	OZTPVECXKKSXAC-INIZCTEOSA-N	267.457	4.918	30	40	CJEB	
C=C[C@](C)(CCC=C(C)C)OC(=O)Nc1ccccc1	1600657	HFIBRIBALVQYGS-QGZVFWFLSA-N	273.376	4.926	30	40	CJEB	
Cc1ccc(/C=C/C(=O)c2cccc(Cl)c2)s1	7743253	IAXJYZYJCVWBOV-BQYQJAHWSA-N	262.761	4.606	30	40	CJEB	
C=C(C)C(=O)NCCCCCCCCCCCC	103592554	HOZLHJIPBBRFGM-UHFFFAOYSA-N	253.430	4.600	30	40	CJEB	
O=C1CCCC/C1=C/Nc1ccc(Oc2ccccc2)cc1	409099230	KFWXCSRKQQMBSI-PFONDFGASA-N	293.366	4.918	30	40	CJEB	
Cc1ccc(Cl)cc1/N=C/c1ccc(O)c(Cl)c1	409213302	UHKMKWFACPDIQL-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1ccc(F)c2ccccc12	575357694	WNZDBCQVBDCTMW-JLHYYAGUSA-N	276.310	4.875	30	40	CJEB	
C=C(C(=O)c1ccccc1)[C@H](NC(C)(C)C)c1ccccc1	1701253	UNCAQULQGYCEFW-SFHVURJKSA-N	293.410	4.555	30	40	CJEB	
CC(C)(C)c1nc(C#N)c(Sc2ccc(Cl)cc2)o1	27332933	FYCSFGFNLVKSRH-UHFFFAOYSA-N	292.791	4.648	30	40	CJEB	
CC(C)N/C(=N/c1ccccc1C(C)C)c1ccccc1	34852540	UVMWLDVZEMRBRO-UHFFFAOYSA-N	280.415	4.886	30	40	CJEB	
Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(N(C)C)cc1	84460126	JICLFSVEWIEWCK-UDWIEESQSA-N	296.414	4.641	30	40	CJEB	
CCOc1ccc(N=Cc2ccc3ccccc3c2O)cc1	260840645	QYHWPYDNIXASQO-UHFFFAOYSA-N	291.350	4.695	30	40	CJEB	
Oc1ccc2ccccc2c1/C=N/Sc1ccccc1	17062366	RQLCOXRPGWDJMF-LDADJPATSA-N	279.364	4.672	30	40	CJEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1cc(Cl)cc(Cl)c1	95632907	ORYHCZCJNLHIMP-BBRMVZONSA-N	299.241	4.922	30	40	CJEB	
Cc1cccc(C)c1/N=C/c1c(O)ccc2ccccc12	223065	BWGYZHZVVSLTAB-UDWIEESQSA-N	275.351	4.913	30	40	CJEB	
CN(C)c1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1	297356	IEIMQQBFHKNPFP-VCHYOVAHSA-N	293.197	4.810	30	40	CJEB	
CCOc1ccc(/C=N/Nc2ccc3ccccc3c2)cc1	4064709	FLXJFDPETBTCOS-XSFVSMFZSA-N	290.366	4.685	30	40	CJEB	
C=C(C)Cc1ccc(OCc2ccccc2)cc1C	43502353	NJBKATFHMBBIBO-UHFFFAOYSA-N	252.357	4.693	30	40	CJEB	
N#Cc1c(Cl)nc(-c2ccccc2)c2c1CCCCC2	95098099	CMNFERNVFGTOGL-UHFFFAOYSA-N	282.774	4.543	30	40	CJEB	
CCCCCCC[C@H](C(=O)c1ccccc1)N1CCCC1	204257297	RYJXAZXFWIWTOJ-GOSISDBHSA-N	287.447	4.694	30	40	CJEB	in-vitro
Oc1cc(Cl)ccc1/N=C\c1cccn1-c1ccccc1	408859984	WSBNFVUPPVYMKI-UNOMPAQXSA-N	296.757	4.587	30	40	CJEB	
Cc1ccc(N=Cc2ccc3ccccc3c2O)c(C)c1	260840632	OWLKSZQIYXBYGH-UHFFFAOYSA-N	275.351	4.913	30	40	CJEB	
N#Cc1cn(Cc2cccc3ccccc23)c2ccccc12	84859757	KYCKXDXHDIAHQZ-UHFFFAOYSA-N	282.346	4.714	30	40	CJEB	
CCCCCCCCCCCCCCNC[C@H](C)O	100925988	OTBNHPAEPOLSAB-KRWDZBQOSA-N	271.489	4.658	30	40	CJEB	
Cc1cccc(-n2c(C)cc(/C=N/c3cccnc3)c2C)c1	408760992	BLVARCROSLNRJK-CIAFOILYSA-N	289.382	4.548	30	40	CJEB	
O=C1/C(=C\c2ccc(Cl)cc2)CCCc2ccccc21	104189	HBWKTUXEDYGARY-QINSGFPZSA-N	282.770	4.943	30	40	CJEB	
Fc1ccc(/C=N/c2ccccc2C(F)(F)F)cc1	3157776	NNLHKIXDZMMTFE-DJKKODMXSA-N	267.225	4.595	30	40	CJEB	
COc1ccc2cc(/C=C/C(=O)c3ccccc3)ccc2c1	6338116	QYNTTWFQHDDBJJ-XYOKQWHBSA-N	288.346	4.745	30	40	CJEB	
CCCCSc1cc(C)c(C#N)c2nc3ccccc3n12	6620825	PGPQVGBICNZFQG-UHFFFAOYSA-N	295.411	4.560	30	40	CJEB	
C[C@@]12CCC[C@H]1[C@@H]1C(=O)C=C3CCCC[C@]3(C)[C@H]1CC2	34215383	ZGSPYMZVGOJUKV-FQQAFBJJSA-N	272.432	4.908	30	40	CJEB	
CCOc1ccc(Cl)cc1/C=C/C(=O)c1ccccc1	408623898	SPXIGUBXQOPPCY-CSKARUKUSA-N	286.758	4.635	30	40	CJEB	
CSc1nc(-c2ccc(Cl)c(Cl)c2)ccc1C#N	16248721	LTFNCAQQJQGAFS-UHFFFAOYSA-N	295.194	4.649	30	40	CJEB	
C=CCOc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1	8481028	SKFXJFUFXMIOIV-UHFFFAOYSA-N	295.382	4.627	30	40	CJEB	
CSC(=Nc1nc2c(C)cc(C)cc2s1)SC	57352483	PJBRRNCNIRSFNH-UHFFFAOYSA-N	282.459	4.627	30	40	CJEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(C)c(C)c1)C2	352775	RPJOGHFODHVZQO-DNVCBOLYSA-N	283.415	4.624	30	40	CJEB	
C=CCOc1ccc(/C=N/c2ccc(CC)cc2)cc1	8084960	HJNGNDOZORGMSZ-XMHGGMMESA-N	265.356	4.564	30	40	CJEB	
CCCOc1cccc(/C=N\c2ccc(CC)cc2)c1	409216019	HISXJOWXPDROJO-RGEXLXHISA-N	267.372	4.788	30	40	CJEB	
Cc1ccc(/C=C2/CCc3c([nH]c4ccccc34)C2=O)cc1	12954295	ODHWVRVAHORMNP-QINSGFPZSA-N	287.362	4.689	30	40	CJEB	
O=C(/C=C\c1ccccc1)c1cccc(Cl)c1Cl	15133521	PHUNVIASHRARSS-KTKRTIGZSA-N	277.150	4.890	30	40	CJEB	
CC(C)COc1c(Cl)cc(C(C)(C)C)cc1C#N	225292251	PQMAXCZPJYPVAA-UHFFFAOYSA-N	265.784	4.544	30	40	CJEB	
CCc1cc(C(=O)/C=C/c2ccccc2)ccc1Cl	575358765	DIXGPSQTBRIVGC-DHZHZOJOSA-N	270.759	4.799	30	40	CJEB	
C[C@H]1C(=O)/C(=C/c2ccc(Cl)cc2)[C@H]2C[C@H]1C2(C)C	100740651	PXJGEAZXDDGPDF-KGLZRJGMSA-N	274.791	4.605	30	40	CJEB	biogenic
Cc1ccc(-c2nc(-c3ccccc3)c(C#N)s2)cc1	98071547	WJJRSVUYJLIIIB-UHFFFAOYSA-N	276.364	4.657	30	40	CJEB	
Cc1ccc(/N=C/C=C(\O)c2ccc(Cl)cc2)cc1	100033039	PAARWFHRMQCDRZ-WBQIDJJASA-N	271.747	4.950	30	40	CJEB	
CC[C@H](C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	409108753	VRTJMJDCCZXOIN-HWQJWEFDSA-N	298.342	4.565	30	40	CJEB	
CCCOc1cccc(/C=N\c2ccc(C)c(C)c2)c1	409201629	NDRNPXQWBKPSFJ-UYRXBGFRSA-N	267.372	4.843	30	40	CJEB	
C=CC[C@@H]1NC2(CCCC2)Cc2c1ccc1ccccc21	1308270	QEKPWDRFJXXNLY-IBGZPJMESA-N	277.411	4.916	30	40	CJEB	
C=CCOc1ccc(/C=N/c2cc(C)ccc2C)cc1	8368104	WVYPZJNAZVZJAF-CPNJWEJPSA-N	265.356	4.619	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)o1	16975906	POYRRBZPUDGIGV-JXMROGBWSA-N	254.329	4.608	30	40	CJEB	
CCCCCCC(=O)/C=C\c1ccccc1Cl	16954841	HBVVTEYMQYVCTF-QXMHVHEDSA-N	250.769	4.893	30	40	CJEB	
C/C(=N\NCc1ccc(Cl)cc1)c1ccc(Cl)cc1	408712018	VXENFRNQXZKQLV-YBFXNURJSA-N	293.197	4.507	30	40	CJEB	
C(=N/Nc1ccc2ccccc2c1)\c1ccc2ncccc2c1	4869382	NOWKWFHRHXLZMS-HYARGMPZSA-N	297.361	4.834	30	40	CJEB	
Oc1c(/C=N/c2ccc(F)c(F)c2)ccc2ccccc12	38163282	FTTVBRPXQPKQOC-KEBDBYFISA-N	283.277	4.574	30	40	CJEB	
N#Cc1c(Cl)nc(-c2ccccc2)c2c1CCCCCC2	95098103	MKMJIIVCZGTYLB-UHFFFAOYSA-N	296.801	4.933	30	40	CJEB	
CCOc1ccccc1/C=C/C(=O)c1ccc(SC)cc1	19926868	JJEXFXHXNVCUDE-JLHYYAGUSA-N	298.407	4.703	30	40	CJEB	
C=CC/C=C(/COCCC#N)[Si](C)(CCC)CCC	195820225	XHKOTLOHLKZIOM-YBEGLDIGSA-N	279.500	4.857	30	40	CJEB	
C=CCOc1ccc(/C=N/c2ccc(C)c(C)c2)cc1OC	409211808	OHWVFXWVUQGFDT-DEDYPNTBSA-N	295.382	4.627	30	40	CJEB	
N#Cc1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1F	1404377	AKDJDSHMFMGGHC-UHFFFAOYSA-N	299.198	4.648	30	40	CJEB	
CC(C)c1ccc(/C=N/Nc2nc3ccccc3s2)cc1	5413544	PDTYPSGPNIQEEG-WOJGMQOQSA-N	295.411	4.866	30	40	CJEB	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC[C@H]3O[C@@]312	257345575	BUFVYXMPJGYSKJ-PPXQIISCSA-N	274.448	4.941	30	40	CJEB	
C(=C\Cc1ccccc1)\C=N/N=C/C=C\Cc1ccccc1	4963775	UEZPWQLMSIKLID-RPBUKHIZSA-N	288.394	4.641	30	40	CJEB	
CCCOc1ccccc1/C=N/c1ccc(C)c(C)c1	6943291	OPDFFFRKNCDKHP-CPNJWEJPSA-N	267.372	4.843	30	40	CJEB	
C[C@H](Nc1ncccc1C#N)c1ccc(-c2ccccc2)cc1	23762533	FZLSHAJSJLCLKJ-HNNXBMFYSA-N	299.377	4.793	30	40	CJEB	
Cc1ccc(N/C=C/C(=O)c2ccc(C)c(C)c2)cc1C	44843834	GIBVOUWJSUXQEQ-MDZDMXLPSA-N	279.383	4.729	30	40	CJEB	
Cc1cccc(/N=C/c2c(C)n(C)c3ccccc23)c1	59302900	SUCXGCFBLXDTNQ-XDHOZWIPSA-N	262.356	4.546	30	40	CJEB	
CCCCCCCCOc1ccc(C(=O)OCC)cc1	101105928	SICLJXQRMTVDED-UHFFFAOYSA-N	278.392	4.603	30	40	CJEB	
C[C@]12CCC=C1[C@@H]1CCC3=CC(=O)CC[C@@]3(C)[C@H]1CC2	253617231	DDMOWPVLHPYMKT-GDAAHCPNSA-N	270.416	4.829	30	40	CJEB	
Oc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1	62373	VDLJAOBPFPHSPI-XSFVSMFZSA-N	288.350	4.886	30	40	CJEB	
Cc1cc(C)c(C#N)c(SCc2ccccc2Cl)n1	62501	PBBYZSMOXFRDSN-UHFFFAOYSA-N	288.803	4.516	30	40	CJEB	
O/N=C(\c1ccccc1)c1cc(C2CCCCC2)ccc1O	6884765	TYNXZCMIRQJMGE-FMQUCBEESA-N	295.382	4.667	30	40	CJEB	
Cc1ccc(N/C=C/C(=O)c2ccc(C)c(C)c2)c(F)c1	44844170	MYBQVMBNKXSTDE-CMDGGOBGSA-N	283.346	4.559	30	40	CJEB	
CCCCCC#Cc1ccccc1OC(F)(F)F	95726999	CGZYGEXTMXRFIA-UHFFFAOYSA-N	256.267	4.517	30	40	CJEB	
Cc1cc(Oc2cccc(Cl)c2C#N)ccc1Cl	7002766	GRMYZHLAJIKQBX-UHFFFAOYSA-N	278.138	4.966	30	40	CJEB	
Cc1ccc(Cl)c(C(=O)/C=C/c2ccccc2)c1	575361428	DRYWUQQMSBSRPL-CSKARUKUSA-N	256.732	4.545	30	40	CJEB	
C(=N\Nc1ccccc1)\c1ccc(-c2ccccc2)cc1	31647480	PTLXOOUUIUZDLN-HKWRFOASSA-N	272.351	4.800	30	40	CJEB	
CCOc1ccc(/C=C/C(=O)c2ccc(C)cc2C)cc1	71977096	RLHVHCVHSLEKGL-XYOKQWHBSA-N	280.367	4.598	30	40	CJEB	
C#CCOc1ccc(Cl)cc1CNc1ccccc1CC	409116174	UIBIDTCXDJYXCY-UHFFFAOYSA-N	299.801	4.527	30	40	CJEB	
ON(/C(=N\C1CCCCC1)c1ccccc1)c1ccccc1	104118007	CSMBRCDNLAFNPE-VXPUYCOJSA-N	294.398	4.662	30	40	CJEB	
Cc1sc(N=Cc2c(F)cccc2Cl)c(C#N)c1C	245228673	BVUZMSJVJYMXDJ-UHFFFAOYSA-N	292.766	4.780	30	40	CJEB	
CCCCCCCCCCS/C(=N/CC)NCC	95902552	GXNMMNPUJNREFY-UHFFFAOYSA-N	272.502	4.846	30	40	CJEB	
CCCCCCCOc1ccc(C(=O)N[C@@H](C)CC)cc1	100244125	OBEQUTKFWQDFQH-HNNXBMFYSA-N	291.435	4.564	30	40	CJEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccccc2F)C1	408563408	LOTKEXRLKIMCOS-XTZCOPOCSA-N	289.394	4.927	30	40	CJEB	
CCc1cc(-c2cccc3ccccc23)c(C#N)c(=S)[nH]1	1642070	SCUUOUBPVBJPKU-UHFFFAOYSA-N	290.391	4.998	30	40	CJEB	
Cc1cccc(/N=C\c2cc(F)c(N3CCCC3)cc2C)c1	108095109	FSSSMXBXYJWRHA-BKUYFWCQSA-N	296.389	4.793	30	40	CJEB	
C=CCCCCCCCCC(=O)N[C@@H](C)C(C)(C)C	6425752	AOXKSBOPELAEFR-HNNXBMFYSA-N	267.457	4.844	30	40	CJEB	
Cc1cc(/C=N/c2cccc(F)c2)c(C)n1-c1ccccc1	408775879	KPEGZBVQSWPFPB-FYJGNVAPSA-N	292.357	4.984	30	40	CJEB	
CCCCCc1ccc(/N=C/c2ccccc2O)cc1	5419245	YJLVMNQXPFXFPS-XMHGGMMESA-N	267.372	4.876	30	40	CJEB	
C[C@@H](/N=C/c1ccc(Br)cc1)c1ccccc1	96178960	PHNRFDACGLJKJT-PBSOMRJOSA-N	288.188	4.629	30	40	CJEB	
Cc1ccc(/N=C/c2c(O)ccc3ccccc23)c(C)c1	100248282	OXXMQKOVIVAAJR-UDWIEESQSA-N	275.351	4.913	30	40	CJEB	
Cc1sc(/N=C/c2c(F)cccc2Cl)c(C#N)c1C	16696104	BVUZMSJVJYMXDJ-CNHKJKLMSA-N	292.766	4.780	30	40	CJEB	
F/C(=C/CC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	575330543	UOBVIJYYBOVBBH-HNQUOIGGSA-N	296.079	4.625	30	40	CJEB	
CCCCCCCC(=O)/C=C/c1ccc(OC)cc1	2557776	CQABVHABRJTBIS-FMIVXFBMSA-N	260.377	4.638	30	40	CJEB	
Cc1ccc(/C=N/c2c(N)sc3nc(C)cc(C)c23)cc1	4707320	GNUBJMBQXUPPCL-DJKKODMXSA-N	295.411	4.554	30	40	CJEB	
C[C@@H]1C/C(=C/c2ccccc2)C(=O)/C1=C/c1ccccc1	16920101	UXKDFKBXAPVURZ-IPARKIBGSA-N	274.363	4.763	30	40	CJEB	
CC(C)=CC(=O)c1cccc(-c2ccccc2)c1C	575358327	HGGVJDACASHEFS-UHFFFAOYSA-N	250.341	4.811	30	40	CJEB	
CC/C(=N/N=C(\CC)c1cccs1)c1cccs1	17377375	KATDZDZDLBMRSM-UKVBVZPVSA-N	276.430	4.823	30	40	CJEB	
C=C1CCC(NC(=O)c2ccc(-c3ccsc3)cc2)CC1	667618510	LZFHKOZCEISHLU-UHFFFAOYSA-N	297.423	4.644	30	40	CJEB	
CCCCCCCCC(=O)N(CC(C)C)CC(C)C	1733537	LPRUTIRRDJECSN-UHFFFAOYSA-N	269.473	4.878	30	40	CJEB	
CCCCCC#CCCN(CCCC)CCCC	3160377	WKOJGVQAOKDKCA-UHFFFAOYSA-N	251.458	4.862	30	40	CJEB	
COc1ccc(/C=C2/C(=O)c3cccc4cccc2c34)cc1	4187206	SYNLRRNEFSLTJB-LDADJPATSA-N	286.330	4.585	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(Br)s2)c(C)c1	65055	AHVPFKCQHZYLOX-OVCLIPMQSA-N	294.217	4.878	30	40	CJEB	
N#C[C@@H](Nc1cccc2ccccc12)c1ccccc1	1599066	NHSHPIFTBCJELL-GOSISDBHSA-N	258.324	4.517	30	40	CJEB	
CCCCCCCCOc1cc(C)c(C#N)cc1C	2179668	INFYADHPQIWNPZ-UHFFFAOYSA-N	259.393	4.914	30	40	CJEB	
NC(=S)NN=C1CCCCCCCCCCCCCC1	5413444	DJIKHFYVXPBRLK-UHFFFAOYSA-N	297.512	4.651	30	40	CJEB	
CCCCCC#C/C=C1/Cn2c(nc3ccccc32)S1	17440254	ZIPCVDHCAONNHX-UVTDQMKNSA-N	282.412	4.610	30	40	CJEB	
Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccccc1)CC2	33502529	DVEHJPLAIGDHEH-VBKFSLOCSA-N	262.352	4.516	30	40	CJEB	
N#Cc1ccccc1-c1ccc(C(F)(F)F)c(Cl)c1	2540218	HDTLTLZXHZXSDZ-UHFFFAOYSA-N	281.664	4.897	30	40	CJEB	
C[C@@H]1CC(=O)C=C(Nc2ccc(Nc3ccccc3)cc2)C1	5211718	PUXBZAFAXKOXJO-AWEZNQCLSA-N	292.382	4.725	30	40	CJEB	
CCOc1ccc(/N=C\c2c(O)ccc3ccccc23)cc1	96006206	WZLSZRQKQUTFBX-MOSHPQCFSA-N	291.350	4.695	30	40	CJEB	
CCCCCCCOc1ccc(C(=O)N[C@H](C)CC)cc1	100244130	OBEQUTKFWQDFQH-OAHLLOKOSA-N	291.435	4.564	30	40	CJEB	
Cc1sc(N/N=C\[C@H]2CC=CCC2)nc1-c1ccccc1	9357704	UJESCUXYJPHILH-HIXWQLQUSA-N	297.427	4.873	30	40	CJEB	
CC(C)(C)C(=O)/C=C/Nc1ccc(Nc2ccccc2)cc1	409176660	UNTXAMQUAQFTNM-BUHFOSPRSA-N	294.398	4.971	30	40	CJEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc(C(C)(C)C)cc1	1667131149	VKFRUAWQMINQJS-CALCHBBNSA-N	298.430	4.699	30	40	CJEB	
CCN(CC)c1ccc(/C=N/c2cc(C)cc(C)c2)cc1	65848	PJFMTCYVXKWWRS-XSFVSMFZSA-N	280.415	4.900	30	40	CJEB	
O=C1C=C(Nc2cccc(Cl)c2)C[C@@H](c2ccccc2)C1	77034	JAZZRKZHLVYQKK-CQSZACIVSA-N	297.785	4.783	30	40	CJEB	
Cc1ccc(C)c(/N=C/c2ccc(Br)cc2)c1	59513710	FMKOJKHKJPJMAX-LICLKQGHSA-N	288.188	4.817	30	40	CJEB	
CCCCCCCCCCC(=O)CCCCC(=O)O	71418182	MZAPLVQPMSGGAC-UHFFFAOYSA-N	270.413	4.731	30	40	CJEB	
CCCCCCCCC(=O)NCCC1=CCCCC1	97941762	XGESUICQYMJSNS-UHFFFAOYSA-N	265.441	4.744	30	40	CJEB	
C=C(C)C/C=C(/COC(C)=O)[Si](C)(CCC)CCC	195785487	ZCZLBKZPQXPILN-YBEGLDIGSA-N	282.500	4.880	30	40	CJEB	
N#Cc1ccccc1Oc1ccnc2cc(Cl)ccc12	5638229	PJYCRKPOGABTPF-UHFFFAOYSA-N	280.714	4.552	30	40	CJEB	
CC(C)(CCCOc1ccccc1)/C(=N\O)c1ccccc1	17379589	QFZRIGNPMQBSAU-ZZEZOPTASA-N	297.398	4.750	30	40	CJEB	
Cc1cc(/N=C/C2=C(O)/C(=C/c3ccccc3)CCC2)[nH]n1	33691076	ROZHBWHLRICCMA-RRRJGDELSA-N	293.370	4.500	30	40	CJEB	
O=C(/C=C/Sc1ccc(F)c(Cl)c1)c1ccccc1	35586089	SYWDWGXBYYKRTF-CMDGGOBGSA-N	292.762	4.968	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)o1	71977221	MMXNQARFOJZULO-DHZHZOJOSA-N	268.356	4.782	30	40	CJEB	
Cc1cc(/C=N/c2ccccc2)c(C)n1-c1ccc(F)cc1	408737489	BOSCEMKSFMVYCI-FYJGNVAPSA-N	292.357	4.984	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(Cl)cc2Cl)c(O)c1	95421	DCRFCXPEYFYVNA-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
CCCC/C=C/C(F)(F)C(F)(F)C(F)(F)F	2530862	DZBBLQUHQSLWOV-AATRIKPKSA-N	252.173	4.566	30	40	CJEB	
CCCCCCCCOC(=O)Nc1ccc(C)cc1	3163832	GTLMBIYKIOVFQZ-UHFFFAOYSA-N	263.381	4.904	30	40	CJEB	
C/C(=N/Nc1ccc2ccccc2n1)c1ccc(Cl)cc1	4062415	HYJDAJLVFSOYDB-NDENLUEZSA-N	295.773	4.724	30	40	CJEB	
Cc1ccc(C)c(/N=C\c2cccn2-c2ccccc2)c1	408852379	KCDFVNPQWAZMLN-ZHZULCJRSA-N	274.367	4.845	30	40	CJEB	
CCCCCCCCCC(=O)N(C(C)C)C(C)C	1733534	XAKJXYTZPJVFFM-UHFFFAOYSA-N	255.446	4.773	30	40	CJEB	
Clc1ccc(/C=N/c2ccc3[nH]ncc3c2)c(Cl)c1	4663978	VYEXSJBHRAEWKO-REZTVBANSA-N	290.153	4.620	30	40	CJEB	
Fc1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)cc1	4920304	XDEPLQXICBHBBE-CAOOACKPSA-N	283.133	4.579	30	40	CJEB	
CCCCCCCCCC(=O)OCc1ccccc1	8453315	ZSAYVPCIKVBDRI-UHFFFAOYSA-N	262.393	4.871	30	40	CJEB	
Oc1ccc2ccccc2c1/C=N/c1cccc(Cl)c1	16980206	NAOHNCHHOYHAPA-YBFXNURJSA-N	281.742	4.949	30	40	CJEB	
CCc1cccc(C)c1N/C(C)=C/C(=O)c1ccccc1	32100299	IHMXBEIXBUKRIO-FYWRMAATSA-N	279.383	4.756	30	40	CJEB	
Cc1cc(/C=N\c2ccccc2S)ccc1N1CCCC1	408853065	PMIYNTFLNAINDV-UYRXBGFRSA-N	296.439	4.635	30	40	CJEB	
CCn1c(C)cc(/C=N/c2ccc(C(C)C)cc2)c1C	409074880	NPRGNPZVHQLWKV-XDHOZWIPSA-N	268.404	4.999	30	40	CJEB	
Cc1c(CC#N)cc(C)c2c3c([nH]c12)-c1ccccc1CC3	1731572	UKDJQSWRMQQDNS-UHFFFAOYSA-N	286.378	4.616	30	40	CJEB	
O=[N+]([O-])c1cccc(/C=N/c2cc(Cl)ccc2Cl)c1	100481820	CUMIXWTUSZXLPX-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
C[C@H]1CCC/C(=C/Nc2cc(Cl)cc(Cl)c2)C1=O	409181913	GQZPTSNALWSFKL-CUQRQBARSA-N	284.186	4.678	30	40	CJEB	
FC(F)(F)c1ccc(N/N=C\c2ccc(Cl)cc2)cc1	408941595	WHNJFEYCSVAYTR-OCKHKDLRSA-N	298.695	4.805	30	40	CJEB	
C(#CSCc1ccccc1)SCc1ccccc1	1725647	OPNRNXVGEVXHPQ-UHFFFAOYSA-N	270.422	4.772	30	40	CJEB	
CCCCCCCCCCC(=O)Nc1nc(C)cs1	2086009	PJGHMPINZZHZSR-UHFFFAOYSA-N	282.453	4.921	30	40	CJEB	
O=C(C=C1SCCCS1)/C=C/C=C/c1ccccc1	68590845	YWXBEOWJTKORLM-LUZURFALSA-N	288.437	4.537	30	40	CJEB	
C(=N\C(/N=C\c1ccccc1)c1ccccc1)\c1ccccc1	102252856	VUYRFIIFTJICNA-IDUDEYGOSA-N	298.389	4.923	30	40	CJEB	
Cc1c(/C=N\c2ccc3ncccc3c2)c2ccccc2n1C	408842837	CCPWCRRWISZADO-XKZIYDEJSA-N	299.377	4.786	30	40	CJEB	
CCCCCCCCCC[C@@H](O)CNCc1ccccc1	100238803	BINJYVBQAWLNCW-LJQANCHMSA-N	291.479	4.668	30	40	CJEB	
Clc1cccc(/N=C/c2ccc(Cl)s2)c1	408968494	ZQPWOTKXCCTEMM-VGOFMYFVSA-N	256.157	4.806	30	40	CJEB	
Cc1ccc2[nH]c3c(c2c1)CCC/C3=N\c1ccccc1	291982	XRSGZGGFBQVRJQ-CZIZESTLSA-N	274.367	4.933	30	40	CJEB	
Clc1cc(Cl)c(/N=C/c2ccncc2)cc1Cl	3233536	MJJPUZOASRWCQY-REZTVBANSA-N	285.561	4.792	30	40	CJEB	
C[C@@H](S/C(=N/C#N)Nc1cccc(F)c1)c1ccccc1	4652896	NZEVRRSRPXCYAK-GFCCVEGCSA-N	299.374	4.569	30	40	CJEB	
Fc1ccc(C/N=C/c2cc3ccccc3nc2Cl)cc1	15221861	UEDVJGAMNNKGJI-RGVLZGJSSA-N	298.748	4.646	30	40	CJEB	
Cc1cc(C)c(/N=C/c2cc(Cl)ccc2O)c(C)c1	40477003	AUCGAIVXLRYNQR-GIJQJNRQSA-N	273.763	4.721	30	40	CJEB	
CCCCCCCC(=O)CCCC(=O)NCCCCCC	98043296	VHLRXUDCNYIUMO-UHFFFAOYSA-N	297.483	4.783	30	40	CJEB	
Fc1ccc(/N=C\C=C\Nc2ccc(F)cc2F)c(F)c1	100388152	LZUKBYXBVILTLB-VIDXCYSNSA-N	294.251	4.571	30	40	CJEB	
O=C(/C=C\c1c(F)cccc1Cl)c1ccc(F)cc1	83314134	IVBDQOVDKGCUHI-HJWRWDBZSA-N	278.685	4.514	30	40	CJEB	
CCCCCC[C@@](C)(O)C#Cc1cc(F)cc(Cl)c1	95633337	BTLPYBWXYRZASZ-MRXNPFEDSA-N	282.786	4.552	30	40	CJEB	
CCCCCC[C@@](C)(O)C#Cc1ccc(Cl)cc1C	95633440	LUQDRZSJJUFGEH-QGZVFWFLSA-N	278.823	4.721	30	40	CJEB	
CC1=Nc2ccccc2/C1=N\Nc1cccc2ccccc12	100845047	SMDWIFFHCMHDJR-QOCHGBHMSA-N	285.350	4.762	30	40	CJEB	
CCCCCCCCCCN1C[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1	104373953	AGGDRMGJUVISTO-RDGPPVDQSA-N	275.480	4.881	30	40	CJEB	
C=C(Br)CCCc1ccc(SC)cc1	1848444256	KTOVICCNQFPMQV-UHFFFAOYSA-N	271.223	4.640	30	40	CJEB	
N#Cc1ccc(CSc2ccc(Cl)cc2)cc1	137985	SYAXLNUEYINJCW-UHFFFAOYSA-N	259.761	4.504	30	40	CJEB	
C=CCOc1ccc(CNc2ccccc2Cl)cc1	6295850	MMGCFKNVDBRMGV-UHFFFAOYSA-N	273.763	4.517	30	40	CJEB	
C=CCOc1ccc(Cl)cc1/C=N/c1ccccc1	6295854	ZAXZUGLIXQUNAY-LDADJPATSA-N	271.747	4.655	30	40	CJEB	
Cc1cc(C#N)c(Sc2ccccc2)n1-c1ccccc1	495518	AXKNUEPSHDJXFG-UHFFFAOYSA-N	290.391	4.809	30	40	CJEB	
CCN(CC)c1ccc(/C=N/c2cc(C)cc(C)c2)c(O)c1	100003767	ZETJVHQQHFUIJD-DEDYPNTBSA-N	296.414	4.606	30	40	CJEB	
CCCCCCCCCCCCCCCS(=O)(=O)O	100019805	TWBKZBJAVASNII-UHFFFAOYSA-N	292.485	4.965	30	40	CJEB	
C=C1CC[C@@H]2C[C@H]1[C@@H](c1ccc(N(C)C)cc1)OC2(C)C	135938935	NCCGSJYFIKPSKH-KBAYOESNSA-N	285.431	4.575	30	40	CJEB	biogenic
Cc1ccc(/N=C/c2cccc(Cl)c2Cl)c(O)c1	297941	MVENOTGODKXLBJ-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
C/C=C(C)\C(=N/c1ccc(Cl)c(Cl)c1)N(C)C	17302492	WANSQMUKDVJCHC-YWVIWWNGSA-N	271.191	4.551	30	40	CJEB	
C/C(=N\Nc1ccccc1)c1ccc2ccccc2c1	17003507	FMLSEYCZCCRUHX-XMHGGMMESA-N	260.340	4.676	30	40	CJEB	
CCOc1ccccc1N=Cc1c(O)ccc2ccccc12	254296397	SIDYFSJXSZAOMQ-UHFFFAOYSA-N	291.350	4.695	30	40	CJEB	
c1ccc(CN=C(c2ccccc2)c2ccccc2)cc1	1570051	SLKCGEBEEBTUFE-UHFFFAOYSA-N	271.363	4.724	30	40	CJEB	
Cc1ccc(/N=C/c2cc(F)c(N3CCCC3)cc2C)cc1	33899787	MULMZIOHNMOKQH-FYJGNVAPSA-N	296.389	4.793	30	40	CJEB	
C=CCc1cc(/C=N/c2ccc(C)cc2)cc(OCC)c1O	59678600	GUBJHCUTEAVVNJ-DEDYPNTBSA-N	295.382	4.578	30	40	CJEB	
C(=N/Nc1ccccc1)\c1ccc(Sc2ccccc2)o1	408993426	CSVKZZQYGREEKV-QGOAFFKASA-N	294.379	4.877	30	40	CJEB	
CC(C)c1ccc(C(=O)/C=C/c2ccccc2)cc1	32105398	XAEZVEWROSABKH-MDWZMJQESA-N	250.341	4.706	30	40	CJEB	
O=C1c2ccccc2-c2ccc(/N=C\c3ccccc3)cc21	100488012	ZHPAQUWLEXUPEW-BKUYFWCQSA-N	283.330	4.649	30	40	CJEB	
FC(F)(F)C(F)(F)/C=C(\Cl)C(F)(F)C(F)(F)F	103531759	PVXQLDKPKIODKM-UPHRSURJSA-N	298.507	4.504	30	40	CJEB	
C=C(Br)CCCc1cccc(Cl)c1	85650649	XDZMZXIKSGALTM-UHFFFAOYSA-N	259.574	4.571	30	40	CJEB	
CCc1cccc2c(C#N)cn(Cc3ccccc3Cl)c12	555531	VKMFXWHNXDUERK-UHFFFAOYSA-N	294.785	4.777	30	40	CJEB	
O/N=C(\Cc1ccccc1)c1ccc(-c2ccccc2)cc1	16102354	PWSZMLVPUZIGRO-QZQOTICOSA-N	287.362	4.775	30	40	CJEB	
N#Cc1cc(Cl)ccc1OCc1cccc2ccccc12	11862702	MVDRJTQPHBININ-UHFFFAOYSA-N	293.753	4.944	30	40	CJEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(Cl)c(Cl)c1	95633465	GQVGEVOHTRSBEX-CZUORRHYSA-N	299.241	4.922	30	40	CJEB	
N#Cc1ccc(Oc2ccc(Oc3ccccc3)cc2)nc1	20027656	VXIJHRGNVMGYTQ-UHFFFAOYSA-N	288.306	4.538	30	40	CJEB	
Cc1cccc(C(=O)/C=C/c2ccccc2)c1Cl	575361529	PDRFTRVBXLSVPY-ZHACJKMWSA-N	256.732	4.545	30	40	CJEB	
C=CC[C@H]1NC2(CCCC2)Cc2c1ccc1ccccc21	4811885	QEKPWDRFJXXNLY-LJQANCHMSA-N	277.411	4.916	30	40	CJEB	
CCOc1ccc(/C=N/c2ccccc2C)cc1OCC	6964208	SJGVXCFPZRMGAE-CPNJWEJPSA-N	283.371	4.543	30	40	CJEB	
CCOc1ccc(/N=C/c2ccc3ccccc3c2)cc1	17967555	RGFMMCKCVLIZTO-XSFVSMFZSA-N	275.351	4.989	30	40	CJEB	
Clc1cccc(/N=C/c2cccn2-c2ccccc2)c1	59248866	SDOGDUIKZBFJIG-CPNJWEJPSA-N	280.758	4.881	30	40	CJEB	
Cc1cc(/C=N/c2ccco2)c(C)n1-c1ccc(F)cc1	408780392	BTTXZGBBRIMLFL-YBFXNURJSA-N	282.318	4.577	30	40	CJEB	
CC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1	4086366	KVCYUKZEPXMSBM-AATRIKPKSA-N	281.138	4.856	30	40	CJEB	
CC(C)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1	409061769	HTXHHCGDHLDRQO-VAWYXSNFSA-N	283.346	4.758	30	40	CJEB	
CC(C)C[C@@H]1CC(=O)C=C(Nc2ccc(Cl)cc2)C1	5188642	KBFLAEGRPCEMFL-LBPRGKRZSA-N	277.795	4.661	30	40	CJEB	
O=C(/C=C/c1csc(-c2ccccc2)n1)c1ccccc1	12908117	LEDCZKLWQJHQPE-VAWYXSNFSA-N	291.375	4.706	30	40	CJEB	
C=CCN(C(=O)Nc1ccccc1Cl)c1ccccc1	16138300	YHYNKZQGICMECE-UHFFFAOYSA-N	286.762	4.565	30	40	CJEB	
Oc1c(/C=N/c2ccc(F)cc2F)ccc2ccccc12	409056281	CCEIWDDSZJALCQ-KEBDBYFISA-N	283.277	4.574	30	40	CJEB	
CCCCCCCCOC(=O)Nc1ccc(OCC)cc1	2022575	DLJUSNYZHSUOIX-UHFFFAOYSA-N	293.407	4.994	30	40	CJEB	
C[S@+]1C=C(c2ccccc2)SC=C1c1ccccc1	5105356	AZKHZYKHQOLECV-LJQANCHMSA-N	283.441	4.979	30	40	CJEB	
Cc1cc(/C=N/c2ccc(Cl)c(Cl)c2)c(C)n1C	5959688	CDOKUGWAMKGUKD-CAOOACKPSA-N	281.186	4.699	30	40	CJEB	
CC(C)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	15554156	VKTKSAPKNILWCV-LFYBBSHMSA-N	295.338	4.614	30	40	CJEB	
N#Cc1cc(-c2ccccc2)cnc1Oc1ccc(F)cc1	3133103	ORINQTZMSPDVQK-UHFFFAOYSA-N	290.297	4.552	30	40	CJEB	
Cc1cccc(C(=O)/C=C/c2cccc(Cl)c2)c1	5218572	PGAOGNJFKYQDSI-CMDGGOBGSA-N	256.732	4.545	30	40	CJEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1C[C@H]1O[C@H]12	123381968	SAQQLIWLXDUYOI-LBYBGDIDSA-N	274.448	4.797	30	40	CJEB	
CCCCCCCCCCSc1nc(CCC)n[nH]1	2177827	PUMYFEHZBQCZCC-UHFFFAOYSA-N	283.485	4.990	30	40	CJEB	
[O-]/[N+](=C/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1	1798832	XVYQPOLDPYTOLV-DJKKODMXSA-N	299.679	4.620	30	40	CJEB	
Cc1cc(C#N)c(C)n1-c1cc(C(F)(F)F)ccc1Cl	2649234	VIWHGQNVHJZUFE-UHFFFAOYSA-N	298.695	4.638	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1ccc2cccc3c2c1CC3	5256980	HGGDUJYFLARCOO-NTEUORMPSA-N	284.358	4.835	30	40	CJEB	
CCC(/C=C\c1ccc(OC)cc1)=N/Nc1ccccc1	17174674	BDFAOTOUTQXGMK-UJQFOEIGSA-N	280.371	4.587	30	40	CJEB	
CC(=O)CCCCCCCCCC[C@H]1CC[C@@H]2O[C@H]12	4726667	FBEZZTRTZDTXMV-YESZJQIVSA-N	266.425	4.654	30	40	CJEB	
O=C1/C(=C\C=C\c2ccco2)CC/C1=C\C=C\c1ccco1	4851387	MIOHHBGSJIIFNZ-OKGBYQGGSA-N	292.334	4.815	30	40	CJEB	
Cc1cccc(/C=C\C(=O)c2ccc(Cl)cc2)c1	4897324	GTYAXENHVWQUET-YHYXMXQVSA-N	256.732	4.545	30	40	CJEB	
Cc1ccc(N=Cc2ccc3ccccc3c2O)cc1C	254773559	DBXIOKDGOLQDAC-UHFFFAOYSA-N	275.351	4.913	30	40	CJEB	
CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12	5350905	IZJZLXQHMWUCIC-XBXARRHUSA-N	277.411	4.535	30	40	CJEB	world
Cc1ccccc1/C=C/C(=O)c1ccccc1Cl	6868296	FSNJFWDFZOFNER-ZHACJKMWSA-N	256.732	4.545	30	40	CJEB	
Cc1cc(C)cc(CSCc2ccc(C#N)cc2)c1	69599693	RKWYAKOOZMZNJR-UHFFFAOYSA-N	267.397	4.609	30	40	CJEB	
CCCCCCCCCC(=O)N[C@H]1CCCC[C@H]1C	97941764	GTIVVGXNIXCGKY-CVEARBPZSA-N	267.457	4.822	30	40	CJEB	
CCC(/C=C1/CCc2c([nH]c3ccccc23)C1=O)CC	100157152	BQGICMPTEAKWPW-QBFSEMIESA-N	267.372	4.659	30	40	CJEB	
Cc1ccc(C)c(N/C=C/C(=O)c2cc(C)ccc2C)c1	44844363	XJOPLPADVNOHMV-MDZDMXLPSA-N	279.383	4.729	30	40	CJEB	
CCc1ccc(/C=C/C(=O)c2ccccc2Cl)cc1	71977050	SBAWPMCDJXSKMZ-VAWYXSNFSA-N	270.759	4.799	30	40	CJEB	
C#CCOc1ccc(Cl)cc1/C=N/c1ccc(C)c(C)c1	409201569	MPPWCNLSEJOVMZ-UDWIEESQSA-N	297.785	4.719	30	40	CJEB	
Cc1ccc(N/N=C/C=C/c2ccccc2)cc1Cl	3240159	ZCYWCNVMODAKLQ-OKSYWBHRSA-N	270.763	4.760	30	40	CJEB	
C(=N/[C@H]1[C@H]2CCC[C@H]1C1=C(CCCC1)C2)\c1ccco1	100741071	WPJADQDDXGLFAS-NXHWYGQFSA-N	269.388	4.758	30	40	CJEB	biogenic
C#CC(CC(C)C)(CC(C)C)OC(=O)Nc1ccccc1	1687077	DKCKRBOSHIWXJI-UHFFFAOYSA-N	287.403	4.699	30	40	CJEB	
Cc1ccsc1/C=N/c1sc2c(c1C#N)CCCC2	18192315	MWMOPMXVZIDAKF-RQZCQDPDSA-N	286.425	4.619	30	40	CJEB	
C=CCNCc1ccc(-c2cccc(Cl)c2Cl)o1	20158511	BMGXJUGPVZHKGT-UHFFFAOYSA-N	282.170	4.529	30	40	CJEB	
Cc1cc(C)cc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1	298230	NSTFQWUEBASYHO-RQZCQDPDSA-N	288.734	4.616	30	40	CJEB	
CCCCCCCCC(=O)Nc1cc(C)ccc1OC	2742019	GFRWCWOZORMOGS-UHFFFAOYSA-N	277.408	4.693	30	40	CJEB	
O=C1/C(=C/c2ccc(Cl)cc2)Sc2ccccc21	4853769	SMLJRVPSANIUBT-ZROIWOOFSA-N	272.756	4.670	30	40	CJEB	
O=C1C=C(Nc2ccccc2Cl)C[C@@H](c2ccccc2)C1	5279707	APLOVILNFBBJLD-CQSZACIVSA-N	297.785	4.783	30	40	CJEB	
Oc1ccccc1/C=N\c1ccc(Cl)c(C(F)(F)F)c1	5288076	NLBFZQCOVUFPHS-UWVJOHFNSA-N	299.679	4.815	30	40	CJEB	
N#Cc1ccc(Oc2ccnc3cc(Cl)ccc23)cc1	8056327	NTVVNWASHFKQJE-UHFFFAOYSA-N	280.714	4.552	30	40	CJEB	
C=CCSc1ccccc1NC(=O)c1cc(C)cc(C)c1	18701138	FCHLEZAPJGTATC-UHFFFAOYSA-N	297.423	4.834	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2cc(Cl)ccc2O)c(C)c1	72332972	KWUGJBHBNYDPLM-QPJJXVBHSA-N	286.758	4.559	30	40	CJEB	
CCCCCC[C@](C)(O)C#Cc1ccc(C(C)C)cc1	95633106	PKYALPTXYJYJHC-IBGZPJMESA-N	272.432	4.883	30	40	CJEB	
C/C(=N\N(c1ccccc1)c1ccccc1)c1ccco1	5445733	UVFSEYWZFMXVGD-XDJHFCHBSA-N	276.339	4.842	30	40	CJEB	
CCCCCCCCCCCCCOC[C@H]1CO1	103593225	ZCZCZLVSKGCRTD-INIZCTEOSA-N	256.430	4.713	30	40	CJEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc(F)cc2)C1	408564294	YDWOHUFZXXXBSE-XTZCOPOCSA-N	289.394	4.927	30	40	CJEB	
COc1cc(C)c(/C=N\Nc2ccccc2)cc1C(C)C	408852931	JTKAUOKXIDAWQM-UNOMPAQXSA-N	282.387	4.573	30	40	CJEB	
CCN(CC)c1ccc(/N=C/c2cc(C)n(CC)c2C)cc1	409083211	VBGJOAXKPMTQIO-XSFVSMFZSA-N	297.446	4.722	30	40	CJEB	
Cc1ccc(N/C=C\C(=O)c2cccs2)cc1Cl	6923940	MYCNHAHMSXKHHB-SREVYHEPSA-N	277.776	4.518	30	40	CJEB	
COc1ccc2nc(-c3ccccc3)cc(N=[N+]=[N-])c2c1	16942297	WQKUKUQTFFKVRI-UHFFFAOYSA-N	276.299	4.852	30	40	CJEB	
Cc1ccc(/N=C\c2cccs2)c(Br)c1	104187948	BVWGZTIKKCSXOE-ZSOIEALJSA-N	280.190	4.570	30	40	CJEB	
C=CCCC(=O)c1ccc(-c2ccccc2)c(F)c1	575357719	TZNGPHCGNREHQV-UHFFFAOYSA-N	254.304	4.642	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1ccc(F)cc1C(F)(F)F	575360848	JYQPXSQOXMTVEM-RMKNXTFCSA-N	294.247	4.741	30	40	CJEB	
Cc1[nH]c2ccccc2c1/C=N/c1ccc(Cl)cc1	62723	OWUXTNOMZDNGIH-VCHYOVAHSA-N	268.747	4.880	30	40	CJEB	
Cc1cc(C)c(/C=C/C(=O)c2cccc(C(F)(F)F)c2)[nH]1	5378673	YBVQGJHLLPXTSU-VOTSOKGWSA-N	293.288	4.546	30	40	CJEB	
CCC(/C=N/Nc1ccnc2cc(Cl)ccc12)CC	7949653	ZJMQCCZTXWLMGW-VCHYOVAHSA-N	275.783	4.722	30	40	CJEB	
Cc1cc(/N=C/c2cc(Cl)ccc2O)ccc1Cl	44835801	HNLYSCLIDPSAHP-CAOOACKPSA-N	280.154	4.758	30	40	CJEB	
CCCCCCCCCCN1C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1	104373947	AGGDRMGJUVISTO-CADBVGFASA-N	275.480	4.881	30	40	CJEB	
CCOc1cccc(/C=N/c2ccc(Cl)cc2C)c1O	5286946	AWYVPSCCAGLWQP-VCHYOVAHSA-N	289.762	4.503	30	40	CJEB	
C=C[C@@](C)(O)c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C	95611853	FRKYJTPHVKEWOH-LJQANCHMSA-N	272.432	4.675	30	40	CJEB	
Oc1ccc2ccccc2c1/C=N\c1ccc(Cl)cc1	13406301	DDNKLPBPRNKRFI-ODLFYWEKSA-N	281.742	4.949	30	40	CJEB	
CCCCCCCCNCc1cccc(Cl)c1	102561687	SMMPHEDIQLSJAV-UHFFFAOYSA-N	253.817	4.790	30	40	CJEB	
C=C(Br)CCc1ccc(C(C)(C)C)cc1	71795080	ALJUTBMQNVOUOX-UHFFFAOYSA-N	267.210	4.825	30	40	CJEB	
CCCCc1ccc(C#C[C@@](C)(O)C[C@H](C)CC)cc1	95633260	XFMRACXPPNVZHJ-VQIMIIECSA-N	272.432	4.568	30	40	CJEB	
CCCCCn1c(C#N)cc(N)c1Oc1cc(C)ccc1C	225885026	DOOGRPUICIBSAY-UHFFFAOYSA-N	297.402	4.541	30	40	CJEB	
Cc1cc(C#N)cc(C)c1OC(=O)c1ccc(C(C)C)cc1	256049935	BZWOUQJGHPHPGX-UHFFFAOYSA-N	293.366	4.518	30	40	CJEB	
C=C(C)C(=O)c1sc2ccc(Cl)cc2c1C	309191114	NXSDGDRXGBGWEN-UHFFFAOYSA-N	250.750	4.622	30	40	CJEB	
O=C(/C=C/Nc1ccccc1F)c1cccc2ccccc12	409181459	AWOUFACWTNTIME-OUKQBFOZSA-N	291.325	4.787	30	40	CJEB	
N#CC(Cc1ccccc1)(c1ccccc1)c1ccccc1	1555268	NEBFPWDVSIBSNS-UHFFFAOYSA-N	283.374	4.739	30	40	CJEB	
Cc1ccccc1/N=C/c1ccc2ccccc2c1O	32101554	UNXCCFTUMMPDLQ-XDHOZWIPSA-N	261.324	4.604	30	40	CJEB	
O=C(/C=C/c1c(F)cccc1F)c1cc2ccccc2o1	6047746	BTNODUUAMKKLFO-CMDGGOBGSA-N	284.261	4.607	30	40	CJEB	
COc1ccccc1/C=N/c1cc(C(C)C)c(O)cc1C	100413904	DPJQTLDKNGEWFN-YBFXNURJSA-N	283.371	4.583	30	40	CJEB	
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)[nH]2)cc1	1644480	WXZMEJWVJQZWJT-UHFFFAOYSA-N	292.363	4.851	30	40	CJEB	
C[C@H](S/C(=N/C#N)Nc1cccc(F)c1)c1ccccc1	4652895	NZEVRRSRPXCYAK-LBPRGKRZSA-N	299.374	4.569	30	40	CJEB	
O=C(/C=C\c1ccc(Cl)cc1Cl)c1ccc(O)cc1	33374192	SQTHPNPUVZHDRR-YWEYNIOJSA-N	293.149	4.595	30	40	CJEB	
CCCCCCC[C@H](C)Oc1ccc(C=O)cc1OC	1792801	JLFJSMPCMXOZNS-AWEZNQCLSA-N	278.392	4.636	30	40	CJEB	
Oc1cccc(/C=N/N(c2ccccc2)c2ccccc2)c1	4038327	BDEFAHCLAZGBAY-HMMYKYKNSA-N	288.350	4.564	30	40	CJEB	
C=CCOc1ccccc1/C=N/c1ccc(CC)cc1	8085081	BNFVBOVCBCUDLQ-XMHGGMMESA-N	265.356	4.564	30	40	CJEB	
C=C(C)COc1cccc(C(=O)Nc2cc(C)cc(C)c2)c1	8570576	DWDHBNQRYUESTB-UHFFFAOYSA-N	295.382	4.511	30	40	CJEB	
Cc1cc(/C=N\c2ccc(Cl)c(Cl)c2)c(C)n1C	106064798	CDOKUGWAMKGUKD-IUXPMGMMSA-N	281.186	4.699	30	40	CJEB	
CCCCCCCC(=O)Oc1ccc(Cl)cc1	1615175	FSEXRXSPQYSFBC-UHFFFAOYSA-N	254.757	4.606	30	40	CJEB	
C#CCOc1ccc2ccccc2c1/C=N/c1ccccc1	6295426	XKLBBYZXTFCPQR-RCCKNPSSSA-N	285.346	4.602	30	40	CJEB	
Cc1cc(/N=C/c2ccc(N3CCCCC3)cc2)ccc1F	165163389	RJDFSDSVFQESDI-KGENOOAVSA-N	296.389	4.875	30	40	CJEB	
Oc1c(C=Nc2ccc(Cl)cc2)ccc2ccccc12	260840595	IKPVCWGJQXIOEF-UHFFFAOYSA-N	281.742	4.949	30	40	CJEB	
Cc1cc(/C=N/c2ccccc2C(C)C)c(C)n1C	408778994	ONTKAXPHOPZKDD-WOJGMQOQSA-N	254.377	4.516	30	40	CJEB	
CC(C)(C)n1cccc(/C=C/C(=O)c2ccccc2)c1=S	4127648	ZAYYQQBVKRCHQF-VAWYXSNFSA-N	297.423	4.869	30	40	CJEB	
Cc1ccc(/C=C2/CCCc3ccccc3C2=O)cc1	12368297	LDCMXYLIKNLZEF-LGMDPLHJSA-N	262.352	4.598	30	40	CJEB	
O=C(/C=N\c1ccc(Cl)c(Cl)c1)c1ccccc1	104204820	KNEQGIKSBWSOFR-MFOYZWKCSA-N	278.138	4.579	30	40	CJEB	
Cc1ccc(C(C)C)cc1Oc1ccc([N+](=O)[O-])cc1C#N	2636528	UYOWDBFVIYOFFE-UHFFFAOYSA-N	296.326	4.691	30	40	CJEB	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1cccc(C)c1	32100519	XLQQIMBPYAYOIT-ACCUITESSA-N	285.774	4.847	30	40	CJEB	
C=CCOc1ccccc1CNc1cc(Cl)ccc1C	37184656	DMFQXGPBMMPARA-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
CC(C)(C)c1ccc(/C=C/C(=O)c2cccs2)cc1	4363524	UHIPSWLJLJZTQU-DHZHZOJOSA-N	270.397	4.942	30	40	CJEB	
CCC(/C=C/c1ccc(OC)cc1)=N/Nc1ccccc1	5734000	BDFAOTOUTQXGMK-GMPOYPNHSA-N	280.371	4.587	30	40	CJEB	
CC(C)=CC(=O)c1cc(Cl)cc(Cl)c1Cl	308784368	FCDOQYPIOMGJMS-UHFFFAOYSA-N	263.551	4.796	30	40	CJEB	
Cc1ccc(/N=C\c2ccc(N3CCCC3)cc2)c(C)c1	408959752	FGHYUGOQUURSPL-ZHZULCJRSA-N	278.399	4.654	30	40	CJEB	
CC(C)=CCC/C(C)=C/C=N/Nc1ccccc1[N+](=O)[O-]	5377773	SCAPQNNKSPUJKS-DMAJYYCCSA-N	287.363	4.685	30	40	CJEB	
Fc1c(Cl)cc(C(F)(F)F)cc1CC(F)(F)F	66330474	ZIDUKYNROUJZMO-UHFFFAOYSA-N	280.570	4.603	30	40	CJEB	
C=C(C)c1c2c(c(Cl)c3ccccc13)C[N+](C)(C)C2	494804	QSWNHOFFNLGKCD-UHFFFAOYSA-N	272.799	4.616	30	40	CJEB	
CCCOc1ccc(Cl)cc1/C=N/c1ccccc1	6941664	NULXHAPJWCWSQG-LDADJPATSA-N	273.763	4.879	30	40	CJEB	
Cc1cc(N/N=C2/C[C@H]3C=CC[C@H]23)nc2ccc(Cl)cc12	23224110	ZBUGXFWWIROVGX-LXXQFTNUSA-N	297.789	4.561	30	40	CJEB	
O=C1/C(=C/c2cccc(Cl)c2)CCCc2ccccc21	28767030	CCYUZLMAXZQHRT-RVDMUPIBSA-N	282.770	4.943	30	40	CJEB	
C=C(Br)CCc1ccc(Cl)cc1Cl	71795090	YMWJRWMUFWJFOX-UHFFFAOYSA-N	279.992	4.835	30	40	CJEB	
O=C1/C(=C/c2cccc(F)c2)c2cccc3cccc1c23	28294691	PPHNMZCKERSPMI-GZTJUZNOSA-N	274.294	4.716	30	40	CJEB	
Cc1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)o1	71976965	QCYUMDLHSMJQDV-FNORWQNLSA-N	281.138	4.791	30	40	CJEB	
Cc1ccc(C#Cc2ccc(OC(C)(C)C)cc2)cc1	95631446	YEENSOVCSIFZLD-UHFFFAOYSA-N	264.368	4.572	30	40	CJEB	
CCCCCCCCCOc1ccc(/C=C/C(=O)O)cc1	101005018	ZHNANUXWOCUJGB-SDNWHVSQSA-N	290.403	4.914	30	40	CJEB	
Cc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1-c1ccccc1	408782755	YWCKEHZOIUFRDA-HYARGMPZSA-N	299.377	4.716	30	40	CJEB	
Cc1cccc(/N=C\c2ccc(N3CCCCC3)cc2)c1	408960426	LPVQDINPXFTPLA-HKWRFOASSA-N	278.399	4.736	30	40	CJEB	
COc1ccc2ccccc2c1/C=N/c1ccc(C)cc1O	65452	WFAJMHYPBDLCCN-UDWIEESQSA-N	291.350	4.613	30	40	CJEB	
C=C[C@H](c1ccccc1)c1nc2ccccc2s1	2048380	CCMCYELELNBQFV-CYBMUJFWSA-N	251.354	4.614	30	40	CJEB	
Cc1ccc(/C=C/C(=O)c2cccc(Cl)c2)cc1	71976995	MANHPEVVGDOOJE-MDZDMXLPSA-N	256.732	4.545	30	40	CJEB	
CCCCCCCCC(=O)c1ccc(OC)c(F)c1	101473502	VECLBMNQKMJTHT-UHFFFAOYSA-N	266.356	4.768	30	40	CJEB	
CCCCOc1ccc(/C=N\c2ccc(C)cc2)cc1	104149523	DAZXLRVNORTXSI-RGEXLXHISA-N	267.372	4.925	30	40	CJEB	
CCOc1ccccc1/N=C/c1c(C)n(C)c2ccccc12	408844961	FVPNOYIUJPLCBF-DEDYPNTBSA-N	292.382	4.636	30	40	CJEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C/c1ccccc1Cl)C2	6378290	OAWVIQMDJSBUFO-HNLVXUKPSA-N	288.822	4.961	30	40	CJEB	
Cc1cc(N2CCCC2)c(F)cc1/C=N\c1ccccc1C	105944795	RAZCOAMBSYRVHN-BKUYFWCQSA-N	296.389	4.793	30	40	CJEB	
Clc1ccc(-n2cccc2/C=N\C2CCCCC2)cc1	408851778	GBWKKLJPFBYODZ-UYRXBGFRSA-N	286.806	4.882	30	40	CJEB	
O=C(O)c1ccc(N=C2c3ccccc3-c3ccccc32)cc1	1602450	FSHGEJNHETXXNN-UHFFFAOYSA-N	299.329	4.534	30	40	CJEB	
CSC1=C/C(=N\Cc2ccccc2)CC(C)(C)S1	17142935	OZPOPMKWFFSMGB-DTQAZKPQSA-N	277.458	4.748	30	40	CJEB	
Clc1ccc(/C=N/c2nc3ccccc3[nH]2)cc1Cl	6025739	HFAFCYADDHNDNF-CAOOACKPSA-N	290.153	4.620	30	40	CJEB	
C/C(CCC(C)C)=N\Nc1cc(C)c2ccccc2n1	12534382	YTVPVQHZVIBDFM-XMHGGMMESA-N	269.392	4.767	30	40	CJEB	
CCCCCCCCNCc1cccc(OCC)c1	100048908	PFQIKWYAMUSIEV-UHFFFAOYSA-N	263.425	4.535	30	40	CJEB	
FC(F)(F)c1ccccc1/N=C\c1cccs1	104188798	JBYFFBQHAGHVLY-PXNMLYILSA-N	255.264	4.518	30	40	CJEB	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)oc1=S	31211	VLEXSZCZELVWTL-UHFFFAOYSA-N	287.287	4.628	30	40	CJEB	
CCCCCCC(=O)/C=C/c1ccc(Cl)cc1	1727167	ORNMBQVPJJQBDC-FMIVXFBMSA-N	250.769	4.893	30	40	CJEB	
CCCOc1ccccc1/C=N/c1ccc(C)cc1C	6943340	NTCKIBAKLDMRQH-CPNJWEJPSA-N	267.372	4.843	30	40	CJEB	
CCc1ccc(N/C=C/C(=O)c2cc(C)ccc2C)cc1	44844338	MSCXFBYQIAXRAQ-VAWYXSNFSA-N	279.383	4.674	30	40	CJEB	
Cc1c(/C=N/c2ccc(Cl)cc2)c2ccccc2n1C	59679258	UFSUBRZTFVJKIM-YBFXNURJSA-N	282.774	4.891	30	40	CJEB	
Oc1ccc(/C=N/c2c3ccccc3nc3ccccc23)cc1	107683865	KTSXDLYCHGJQLY-FYJGNVAPSA-N	298.345	4.844	30	40	CJEB	
Cc1c(/N=C/c2cccc3ccccc23)cccc1[N+](=O)[O-]	561367	WKYWDBSILDBPBY-XDHOZWIPSA-N	290.322	4.807	30	40	CJEB	
CCOc1ccc(/C=N/c2ccc(C)cc2)cc1OCC	5336655	RVYDHEVIIZCFQC-CPNJWEJPSA-N	283.371	4.543	30	40	CJEB	
C(=C\Cc1ccccc1)\C=N/N=C\C=C/Cc1ccccc1	16951263	UEZPWQLMSIKLID-YUPSQLRHSA-N	288.394	4.641	30	40	CJEB	
Cc1ccc(/C=N/c2sc3c(c2C#N)CCCCC3)o1	101273021	LKJHUYQTJNIIFZ-VCHYOVAHSA-N	284.384	4.541	30	40	CJEB	
COc1ccc2ccccc2c1/C=N/c1ccc(C)cc1	65412	DZHMABUMDXCDJJ-DEDYPNTBSA-N	275.351	4.907	30	40	CJEB	
N#Cc1ccc(CSCc2cccc(Cl)c2)cc1	58238501	BVTUQOQEDXVMLS-UHFFFAOYSA-N	273.788	4.645	30	40	CJEB	
C=C(Br)CCc1cccc(C(C)C)c1	1531865468	NYIGFVRDMPVXQG-UHFFFAOYSA-N	253.183	4.651	30	40	CJEB	
C/C(=C\C(=O)c1ccc(Cl)cc1)N[C@@H](C)c1ccccc1	4663930	HAJSLTNDRFNNBT-FNDVETGQSA-N	299.801	4.777	30	40	CJEB	
C(=N/Nc1ccccc1)\c1ccc(-c2ccccc2)cc1	4744403	PTLXOOUUIUZDLN-HMMYKYKNSA-N	272.351	4.800	30	40	CJEB	
CCOc1ccc2cc(/C(=N\O)C3CCCCC3)ccc2c1	4996846	OFUCQULANKQDSO-VXPUYCOJSA-N	297.398	4.997	30	40	CJEB	
Cc1cc(C)c(/C=N/c2ccc([N+](=O)[O-])cc2C)c(C)c1	5378737	WGHQYLGQGPWPQO-VCHYOVAHSA-N	282.343	4.579	30	40	CJEB	
O=C1/C(=C\c2ccccc2Cl)Sc2ccccc21	33202	BVKHSUQXMZDHBN-NTEUORMPSA-N	272.756	4.670	30	40	CJEB	
CCCCCCCCCc1nc2cc([N+](=O)[O-])ccc2[nH]1	50862250	UVWIIVCQWYFPAH-UHFFFAOYSA-N	289.379	4.764	30	40	CJEB	
C[C@H](/N=C/c1ccc2ccccc2c1O)c1ccccc1	1100328	QWMLVIYPSOCADA-ZXOFLVKFSA-N	275.351	4.726	30	40	CJEB	
CCCCCCCCc1ccc(CCOC(C)=O)cc1	72400231	GBRYLJCBBFSRPK-UHFFFAOYSA-N	276.420	4.695	30	40	CJEB	in-vitro
CCCCCCCCOc1ccc(/C=N\O)cc1OCC	408539959	KYPHQBVUBHZVND-JXAWBTAJSA-N	293.407	4.633	30	40	CJEB	
O=C(/C=C/Sc1nc2ccccc2s1)c1ccccc1	174189	UTYGJGNGNXEFFV-ZHACJKMWSA-N	297.404	4.785	30	40	CJEB	
C=CCOc1ccc(-c2ccccc2)cc1Br	1578074	FFIRFOKSYAOTPM-UHFFFAOYSA-N	289.172	4.681	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccccc2C)cc1OCC	6942414	UUMOBYXKHKGYMG-XSFVSMFZSA-N	297.398	4.933	30	40	CJEB	
O=C(/C=C\Nc1cccc(Cl)c1)c1ccc(Cl)cc1	100661963	PLJUWJNEEQFOML-HJWRWDBZSA-N	292.165	4.802	30	40	CJEB	
CCCCCCC#Cc1cc(Cl)ccc1OC	101732831	RONRRFSSDSUDHQ-UHFFFAOYSA-N	250.769	4.671	30	40	CJEB	
CCCCCCCNCc1cc(Cl)ccc1OCC	102566608	AKZQBYKHLJEINY-UHFFFAOYSA-N	283.843	4.799	30	40	CJEB	
CC1=C[P@@+](Cc2ccccc2)(c2ccccc2)CC1	73258315	LNKWNXIEHMJKPA-IBGZPJMESA-N	267.332	4.837	30	40	CJEB	
CCCCCCCCC(=O)Nc1ccc(F)cc1	3184315	OFWSWFMFABRGLX-UHFFFAOYSA-N	251.345	4.515	30	40	CJEB	
Cc1ccc(/N=C/c2ccc3ccccc3c2O)c(C)c1	32101645	OWLKSZQIYXBYGH-UDWIEESQSA-N	275.351	4.913	30	40	CJEB	
CCc1ccc(/N=C/c2cccn2-c2ccccc2)cc1	408853932	SZJZGLSTSKFEGP-HMMYKYKNSA-N	274.367	4.790	30	40	CJEB	
O/N=C1/CCC=CCCC=CCC[C@H]1Nc1ccccc1	1559627182	SFZOEXJDYCKVCD-GVRZUMJISA-N	284.403	4.764	30	40	CJEB	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1C1CC1	1402615	NWTQICMCBORLLN-UHFFFAOYSA-N	288.272	4.516	30	40	CJEB	
CCCOc1ccccc1/C=N/c1ccccc1C	6943367	MOXPYYXWZMFASH-QGOAFFKASA-N	253.345	4.534	30	40	CJEB	
CSc1ccc(/C=N/c2ccc(Cl)cc2)cc1	282500	QZOGGMICPFEAOV-MHWRWJLKSA-N	261.777	4.813	30	40	CJEB	
CCCCCCCCC/C=C1\CC[C@H](CN(C)C)C1=O	1632005	PIKBMJHEEKMGLM-NWNNTGRJSA-N	279.468	4.594	30	40	CJEB	
N#Cc1nc(/C=C/c2cccs2)oc1NC1CCCCC1	16768518	AASMWTYPAPBPKA-CMDGGOBGSA-N	299.399	4.523	30	40	CJEB	
CCCCCCCCC(=O)N1[C@H](C)CCC[C@H]1C	97941754	GNIRRVGESQZCMQ-HUUCEWRRSA-N	253.430	4.527	30	40	CJEB	
O=C(/C=C/Nc1cccc(F)c1)c1cccc2ccccc12	409177967	HXGVGINFQGVEJN-VAWYXSNFSA-N	291.325	4.787	30	40	CJEB	
CCCCCCCCS[C@@H](O)C(Cl)(Cl)Cl	1690660	UZLDVMQATAQSJN-SECBINFHSA-N	293.687	4.769	30	40	CJEB	
Cc1ccc(C)c([C@@H](C)/N=C(/S)NC2CCCCC2)c1	13931254	DONIJJVVJKXUIR-CQSZACIVSA-N	290.476	4.573	30	40	CJEB	
C=CCSc1ccccc1C(=O)Nc1cc(C)cc(C)c1	219796036	HAICEKPSQQNYGY-UHFFFAOYSA-N	297.423	4.834	30	40	CJEB	
CCCCCCCC(=O)Oc1ccccc1Cl	1614649	RQRIMGLIBRNVRC-UHFFFAOYSA-N	254.757	4.606	30	40	CJEB	
C=C1CC[C@@H]2C[C@H]1[C@H](c1ccc(N(C)C)cc1)OC2(C)C	107390961	NCCGSJYFIKPSKH-NXHRZFHOSA-N	285.431	4.575	30	40	CJEB	biogenic
CN(C)c1ccc(/C=N/c2ccc3ccccc3c2)cc1	492903	PUUZNHKYBCLITG-XSFVSMFZSA-N	274.367	4.656	30	40	CJEB	
CC1CCN([C@@H]2CCCCCCCCCC/C2=N/O)CC1	100966124	UJDWZVONLWLTSM-LYHOESIGSA-N	294.483	4.832	30	40	CJEB	
Cc1ccc(NC=CC(=O)c2ccc3c(c2)CCCC3)cc1	2049241026	DDHIVZIBMRQCTA-UHFFFAOYSA-N	291.394	4.682	30	40	CJEB	
CSc1ccc(/C=N/c2ccc(C)c(C)c2)cc1	46307	PNLQUKWDWBDABW-GZTJUZNOSA-N	255.386	4.776	30	40	CJEB	
CCCCCCCCC[C@H](C)N1CCCN=C1C	1569133	UMOPTRRCCJUYAY-HNNXBMFYSA-N	252.446	4.640	30	40	CJEB	
C/N=C(\SC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	16322992	AABDABAMYMEADG-SDXDJHTJSA-N	293.476	4.727	30	40	CJEB	
CCOc1ccc(/C=C/C(=O)c2cccc(Cl)c2)cc1	71976992	VYSDLAVOCCZJPL-DHZHZOJOSA-N	286.758	4.635	30	40	CJEB	
Cc1ccc(/C=N/c2ccccc2Br)s1	361323	RSKQKGGJKIKRJB-RIYZIHGNSA-N	280.190	4.570	30	40	CJEB	
C=CCOc1ccc(/C=N/c2ccccc2C)cc1OCC	6961112	CNMYDODHODCPJT-XSFVSMFZSA-N	295.382	4.709	30	40	CJEB	
Cc1sc(NN=C2CCCCC2)nc1-c1ccccc1	17086096	IFGSXVUHAGUGPU-UHFFFAOYSA-N	285.416	4.851	30	40	CJEB	
CCCCCCCCCCCCN1C[C@@H](C)OC1=O	68564809	UPQSLAFCPABUPC-OAHLLOKOSA-N	269.429	4.748	30	40	CJEB	
Cc1c(Cl)cccc1N/C=C/C(=O)c1cccs1	409365578	YTHGJZSEPCLWNR-BQYQJAHWSA-N	277.776	4.518	30	40	CJEB	
COc1ccc2cc(C(=O)/C=C/c3ccccc3)ccc2c1	19927116	CWSUUCWEOXOOGR-KPKJPENVSA-N	288.346	4.745	30	40	CJEB	
COc1cccc(/C=C2/C(=O)c3cccc4cccc2c34)c1	28294693	WRRNJHNQQVSEBD-LDADJPATSA-N	286.330	4.585	30	40	CJEB	
O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccccc1	4350130	ZLMZMYBMMYBIOI-ZHACJKMWSA-N	293.753	4.784	30	40	CJEB	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)c(Cl)c1	4722937	DUEJSNOEKHXZKL-XVNBXDOJSA-N	293.149	4.595	30	40	CJEB	
CC(=O)CCCCCCCCCC[C@@H]1CC[C@@H]2O[C@@H]21	4726666	FBEZZTRTZDTXMV-IXDOHACOSA-N	266.425	4.654	30	40	CJEB	
CC(C)(C)c1ccc(/C=C/C(=O)c2ccccc2)cc1	32113567	LTUGRZGUQVIHCI-SDNWHVSQSA-N	264.368	4.880	30	40	CJEB	
CCc1ccc(/N=C/c2ccc(N3CCCC3)cc2C)cc1	408960826	OKYCADWJZCIJPA-RCCKNPSSSA-N	292.426	4.908	30	40	CJEB	
Cc1cccc(/N=C\c2c(O)ccc3ccccc23)c1C	61297	WLICCJVXTALUGI-NDENLUEZSA-N	275.351	4.913	30	40	CJEB	
Cc1ccc(F)c(N/C=C/C(=O)c2ccc(C)c(C)c2)c1	44844282	DCHRODBSOQVNFJ-CMDGGOBGSA-N	283.346	4.559	30	40	CJEB	
N#Cc1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1	70461242	FSFPYKVVVGGQMQ-UHFFFAOYSA-N	272.518	4.778	30	40	CJEB	
CC(C)(C)c1ccc(/C=C/C(=O)c2cccc(O)c2)cc1	6626557	OXXKDMZZLFBMSZ-FMIVXFBMSA-N	280.367	4.586	30	40	CJEB	
CC[C@H](C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1	17121269	OOFLEXQCPRWYGG-PGBBXKAQSA-N	257.160	4.622	30	40	CJEB	
CC(C)c1ccc(/C=N\Nc2nc3ccccc3s2)cc1	31623958	PDTYPSGPNIQEEG-WQRHYEAKSA-N	295.411	4.866	30	40	CJEB	
CC1(C)CCC2=C1CC[C@@H]1[C@@H]3CCC(=O)C=C3CC[C@@H]21	263606233	QQKCHKZSXKFDDR-BZUAXINKSA-N	270.416	4.829	30	40	CJEB	
Cc1[nH]c2c(ccc3cccnc32)c1[C@H]1[C@@H](CC#N)C1(C)C	3999517	FKXMWZRJSIBXIT-GDBMZVCRSA-N	289.382	4.678	30	40	CJEB	biogenic
C/C(=N\Nc1ccc2ccccc2n1)c1ccc(Cl)cc1	15162963	HYJDAJLVFSOYDB-UDWIEESQSA-N	295.773	4.724	30	40	CJEB	
CCCCCOc1ccc(C=Nc2ccc(C#N)cc2)cc1	299888420	IUWUDHSOMQRZCV-UHFFFAOYSA-N	292.382	4.878	30	40	CJEB	
CC(C)=CC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F	575360414	CQXJRROUPKXMQI-UHFFFAOYSA-N	296.210	4.873	30	40	CJEB	
Cc1ccc(/C=C/C(=O)c2ccccc2Cl)cc1	4291215	HWGSEZSOZPSSRJ-ZHACJKMWSA-N	256.732	4.545	30	40	CJEB	
N#Cc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1	6339466	QKXYVUWYEAXVPP-FMIVXFBMSA-N	283.330	4.608	30	40	CJEB	
CCCCCCCCCCCC(=O)OCCN(CC)CC	64436806	UNWMSJSGBWRHNY-UHFFFAOYSA-N	299.499	4.792	30	40	CJEB	
CCCCCC[C@@](C)(O)C#Cc1ccc(Cl)c(C)c1	95631697	LTKSBAGCYDRZHR-QGZVFWFLSA-N	278.823	4.721	30	40	CJEB	
CCCCCCCCCCCCS/C(N)=N\C	100167400	KFNGFZJIAMRUJG-UHFFFAOYSA-N	258.475	4.585	30	40	CJEB	in-vitro
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccccc2)C1	408563395	LKSLARYQIDIDTP-SZGUKTLCSA-N	271.404	4.788	30	40	CJEB	
C(=N/N=C1c2ccccc2-c2ccccc21)\c1cccs1	3210430	RXWHXBGPYVTLOI-XDHOZWIPSA-N	288.375	4.600	30	40	CJEB	
C/C=C(C)/C(=N\c1ccc(Cl)c(Cl)c1)N(C)C	17992781	WANSQMUKDVJCHC-JKZVAXOGSA-N	271.191	4.551	30	40	CJEB	
CCCCCCCCCOc1ccc(C(=O)OCC)cc1	59707226	WTUGYLJZZPRJCL-UHFFFAOYSA-N	292.419	4.993	30	40	CJEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](C#N)CC[C@]34C)[C@@H]1CCC2=O	118915110	UUPROOABQTVHJK-MCMLKMLFSA-N	299.458	4.738	30	40	CJEB	
CCCCCCCCCCNC(=O)c1cccc(F)c1	3190733	OXRRUQVQDCOMIM-UHFFFAOYSA-N	279.399	4.696	30	40	CJEB	
CCCCCCCCCCCC(=O)c1c(C)nn(C)c1O	100933951	FCGCXNLEKKKMQP-UHFFFAOYSA-N	294.439	4.538	30	40	CJEB	
S=c1sc2ccccc2n1/C=N\c1ccccc1	104041245	UYSKVWNAIAHCKK-GDNBJRDFSA-N	270.382	4.640	30	40	CJEB	
ON(/C(=N/c1ccccc1)c1ccccc1)c1ccccc1	104079562	LSBWGXUVQQIGMF-FMQUCBEESA-N	288.350	4.661	30	40	CJEB	
C[Si](C)(C)C#Cc1ccc(-c2ccccc2)cc1	196711281	YJXLVEMDFSRFPS-UHFFFAOYSA-N	250.417	4.583	30	40	CJEB	
Cc1ccc(Cl)cc1/N=C/c1ccc(Br)o1	409199355	BUIGUGKLHOVJDA-VIZOYTHASA-N	298.567	4.755	30	40	CJEB	
CCCOc1ccc(/C=N/c2cccc(C)c2C)cc1OC	6942138	VASRXQITJCXTHQ-DEDYPNTBSA-N	297.398	4.851	30	40	CJEB	
CCCCC/C(=N\N)c1ccc2cc3c(cc2c1)CCCC3	4990860	XEKHLIOBKSTVIG-LSDHQDQOSA-N	294.442	4.962	30	40	CJEB	
Cc1cccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)c1	51318613	LAFPXBFQCWZKBX-VAWYXSNFSA-N	279.383	4.927	30	40	CJEB	
C=C(Br)CCCc1ccc(Cl)cc1	85650652	APCZAQPVBDFBKK-UHFFFAOYSA-N	259.574	4.571	30	40	CJEB	
Cc1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)cc1	46029	NTGHTMGDHCZXMU-VXLYETTFSA-N	279.261	4.644	30	40	CJEB	
CCCOc1ccccc1/C=N/c1ccc(OCC)cc1	6943326	LWQSMODSVZONLY-XMHGGMMESA-N	283.371	4.625	30	40	CJEB	
C=C(Cl)CCCc1cccc(Br)c1	953053605	ZZKNCAMORJPGSP-UHFFFAOYSA-N	259.574	4.524	30	40	CJEB	
O/N=C1\CCCC\C1=C/c1ccc(Cl)c(Cl)c1	6500167	OCGCTULPNOXNKZ-NJKRNUQASA-N	270.159	4.781	30	40	CJEB	
CCOc1ccccc1/C=C/C(=O)c1cccc(Cl)c1	71977016	REWZUIUKHVDXSS-ZHACJKMWSA-N	286.758	4.635	30	40	CJEB	
Cc1ccc(Cl)cc1/N=C1\C=C(O)CC(C)(C)C1	103614922	NQNWVYDIUJTSRP-SFQUDFHCSA-N	263.768	4.983	30	40	CJEB	
FC(F)(F)c1ccc(Cl)c(N/N=C/c2ccccc2)c1	4922586	FKDSXKUABXIJPF-DJKKODMXSA-N	298.695	4.805	30	40	CJEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1cc(Cl)cc(Cl)c1	95632898	PTQBSDHNRYZYCG-NHYWBVRUSA-N	285.214	4.532	30	40	CJEB	
Clc1cc(Cl)cc(/N=C/c2cccs2)c1	100039121	NEHGEOSAQSBJKF-VGOFMYFVSA-N	256.157	4.806	30	40	CJEB	
CCCOc1ccc(/C=N\c2ccc(C(=O)CC)cc2)cc1	104227155	GALZZRGEIOWFOX-ZHZULCJRSA-N	295.382	4.819	30	40	CJEB	
CCCCCCCC(=O)CCCCCCCCCC(N)=O	104393063	HSCYSZJXQZAKKJ-UHFFFAOYSA-N	297.483	4.912	30	40	CJEB	
CCc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2)cc1	109471298	MSOYHSXGVDIOPB-VAWYXSNFSA-N	285.774	4.711	30	40	CJEB	
C#CCOc1ccc(/C=N/c2cccc(C)c2C)cc1Cl	409215629	COHVOSRWXOGMLH-UDWIEESQSA-N	297.785	4.719	30	40	CJEB	
N#Cc1c(/N=C/c2cccs2)sc2c1CCCCC2	13116069	QLBWWLSFFUHUJQ-LICLKQGHSA-N	286.425	4.701	30	40	CJEB	
[N-]=[N+]=Nc1ccc(/C=C/C(=O)c2cccs2)cc1	13787817	UDGHVRJYOAZFLV-VMPITWQZSA-N	255.302	4.586	30	40	CJEB	
O=[N+]([O-])c1cc(/C=N/c2cccc(Cl)c2)ccc1Cl	409095340	HEOKEQQPJWQDMW-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
Clc1cc(Cl)cc(/N=C\c2cccs2)c1	17063353	NEHGEOSAQSBJKF-AUWJEWJLSA-N	256.157	4.806	30	40	CJEB	
Cc1ccc(/N=C/c2[nH]c3ccccc3c2Cl)cc1	503632	YGJHVCFQXHNIJG-VCHYOVAHSA-N	268.747	4.880	30	40	CJEB	
C1=CC[C@H](/C=N/Nc2nc(-c3cccs3)cs2)CC1	6222087	BMWMZHXJDQLTSL-ZRRZQRFHSA-N	289.429	4.626	30	40	CJEB	
C/C(=N\Nc1nc2ccccc2s1)C1CCCCC1	7894726	CPEIXUMXAJZXIY-GZTJUZNOSA-N	273.405	4.664	30	40	CJEB	
CC(=O)/C=C/c1ccc2c(c1)C(C)(C)CCC2(C)C	16968884	ALIFOKAJBCPWND-VOTSOKGWSA-N	256.389	4.638	30	40	CJEB	
C=CCOc1ccc(/C=N/c2cccc(C)c2C)cc1OC	409203364	XLUJWPQIEQGJQV-DEDYPNTBSA-N	295.382	4.627	30	40	CJEB	
C=C1CC[C@@H]2[C@@H](c3c(C)c(O)c4c(c31)C(=O)[C@@H](C)C4)C2(C)C	31759238	BMHPRIPRPDSKRK-GDKCJGSASA-N	296.410	4.622	30	40	CJEB	biogenic
CCCOc1ccc(/C=N/c2ccc(C)cc2C)cc1OC	3090581	VHMZGBLEEVWXLM-DEDYPNTBSA-N	297.398	4.851	30	40	CJEB	
C(=N/c1ccccc1-c1nc2ccccc2[nH]1)\c1ccco1	96430090	DFGDZPAETPETQE-XDHOZWIPSA-N	287.322	4.574	30	40	CJEB	
O=C(/C=C/Nc1ccc(Cl)cc1)c1ccc(Cl)cc1	100245297	HJTWKGGNODOTNM-MDZDMXLPSA-N	292.165	4.802	30	40	CJEB	
Clc1ccc(/C=N/c2ccc3ncccc3c2)s1	1095158	SWBWWJVZRDSCKJ-RQZCQDPDSA-N	272.760	4.700	30	40	CJEB	
N#C[C@H](C(=O)c1cccs1)c1ccc(Cl)cc1Cl	6829212	VSWUCDMLRNQGGL-JTQLQIEISA-N	296.178	4.545	30	40	CJEB	
Cc1[nH]c2ccccc2c1/C=C1/CCCCCCC1=O	16953075	MCGILBLYGCIEEC-OWBHPGMISA-N	267.372	4.783	30	40	CJEB	
CSc1nc(-c2ccc(C)cc2)c2c(c1C#N)CCCC2	351738	UGLZICVATQNGOX-UHFFFAOYSA-N	294.423	4.529	30	40	CJEB	
N#CCc1c(-c2ccccc2)c(-c2ccccc2)c2n1CCC2	1584266	NDRPMVLSDKJCQQ-UHFFFAOYSA-N	298.389	4.834	30	40	CJEB	
CC(C)[C@H]1CC[C@@H](C)/C(=C/c2ccc(Cl)cc2)C1=O	32625380	IHYARCZAYSTOJD-PIWUGONTSA-N	276.807	4.995	30	40	CJEB	
C=CCc1cccc(/C=N/c2ccc(Cl)cc2)c1O	101332540	PJDNDXJKLSNFKX-WOJGMQOQSA-N	271.747	4.525	30	40	CJEB	
C=CCn1c(/N=C/c2ccc(Cl)cc2)nc2ccccc21	255093	SVCLLGNNSSQZNX-XDHOZWIPSA-N	295.773	4.626	30	40	CJEB	
c1ccc(N/N=C2\CCCC[C@H]2C2CCCCC2)nc1	4825009	QWVIKGOXEJVEFU-NXSRCCIVSA-N	271.408	4.620	30	40	CJEB	
CCCc1nc(NC2CCCCC2)c(C#N)c2c1CCCC2	20827227	KJXKSKMSNAOJLM-UHFFFAOYSA-N	297.446	4.529	30	40	CJEB	
Cc1cc(/N=C/c2cc(C)c(O)c(C)c2)c2ccccc2n1	28629024	DULLTIGEDHWCMA-RGVLZGJSSA-N	290.366	4.616	30	40	CJEB	
Cc1[nH]c2ccccc2c1/C=C1/CCc2ccccc2C1=O	16953074	KYGXAMONAKTHDM-QINSGFPZSA-N	287.362	4.689	30	40	CJEB	
CCc1ccc(C(=O)/C=C/Nc2ccc(C)cc2C)cc1	409099413	SEUHXXKYDCJVIQ-VAWYXSNFSA-N	279.383	4.674	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1cc(F)cc(C(F)(F)F)c1	575361148	RZYHJYWKTVZHFT-VOTSOKGWSA-N	294.247	4.741	30	40	CJEB	
C=C(C)c1ccc2c(c1)C(=O)C[C@H]1[C@]2(C)CCC[C@@]1(C)C#N	4403835	NZWZHRATYXDBJK-HSALFYBXSA-N	293.410	4.894	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Oc2ccc3ccccc3c2)cc1	16291690	IUUKOZXTAPCOST-OUKQBFOZSA-N	288.346	4.924	30	40	CJEB	
Fc1ccc(/N=C/c2ccc(Cl)s2)cc1Cl	408965095	GMCZYLKULZXTQH-GIDUJCDVSA-N	274.147	4.945	30	40	CJEB	
c1ccc2c(c1)C(=Nc1ccc3c(c1)OCO3)c1ccccc1-2	3170221	YCIPJOKZTQOUBA-UHFFFAOYSA-N	299.329	4.565	30	40	CJEB	
C(#Cc1ccccc1)/C=C\c1cccc2ccccc12	8383915	AEAYWLVMSKAOCO-XGICHPGQSA-N	254.332	4.905	30	40	CJEB	
CCCCCCCOc1ccc(N)cc1C(F)(F)F	100473548	LSEULIVJSVVOGU-UHFFFAOYSA-N	275.314	4.637	30	40	CJEB	
CC1(C)CC(=O)C2=C(C1)C[C@]1(C)CC(C)(C)C[C@]2(C#N)C1	101282892	RTBUNDDURLADET-RTBURBONSA-N	285.431	4.802	30	40	CJEB	
C/C(=N\C[C@@H](C)/N=C(\C)c1cccs1)c1cccs1	18192835	PQWMSOFECDVPSP-JBQUCHMMSA-N	290.457	4.516	30	40	CJEB	
CCCCCCCCCn1c([C@@H](C)O)nc2ccccc21	50860325	OFVHDAQILKEAHB-OAHLLOKOSA-N	288.435	4.840	30	40	CJEB	
CCCCCCCCC/C=C\C=C\[C@@H](O)CCCC(=O)O	72399953	YGKJJUMHBUARLK-LGMATZFVSA-N	296.451	4.855	30	40	CJEB	in-vitro
CCc1ccc(C(=O)/C=C/Nc2cc(C)cc(C)c2)cc1	409097189	MRTRCTQEBZMJJP-MDZDMXLPSA-N	279.383	4.674	30	40	CJEB	
CSc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1	32798864	PHRSDLZWVTXEOY-RUDMXATFSA-N	298.407	4.627	30	40	CJEB	in-vitro
CCOc1cccc(/C=N/c2c(C)cccc2Cl)c1O	44836041	FVPQPQUEQGAODE-VCHYOVAHSA-N	289.762	4.503	30	40	CJEB	
Cc1ccc(/N=C\c2ccc3ccccc3c2O)cc1C	100102145	DBXIOKDGOLQDAC-NDENLUEZSA-N	275.351	4.913	30	40	CJEB	
O=C1/C(=C/C=C(Cl)Cl)CC/C1=C\C=C(Cl)Cl	33303363	VYTMTXYDGWWBPL-FCXRPNKRSA-N	297.996	4.840	30	40	CJEB	
C=C(C)CN(CC)c1ccc(Br)cc1Cl	95915826	HNXZPFTZJLWGSQ-UHFFFAOYSA-N	288.616	4.505	30	40	CJEB	
CCCCCCCCC/C=C1\CC[C@@H](CN(C)C)C1=O	1632003	PIKBMJHEEKMGLM-MOKGIYGOSA-N	279.468	4.594	30	40	CJEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cccc(Cl)c1)C2	2707545	LXVYAEXVRPBIPG-SJKOYZFVSA-N	289.806	4.661	30	40	CJEB	
CC/C=C/CC1=C(CCCCCCCC(=O)O)CCC1=O	13452110	RHVWQVSLVMXMBR-XVNBXDOJSA-N	292.419	4.818	30	40	CJEB	biogenic,in-vitro
Cc1cc(O)c(C(C)C)cc1/N=C\c1ccc(N(C)C)cc1	17288040	JICLFSVEWIEWCK-NDENLUEZSA-N	296.414	4.641	30	40	CJEB	
C=C(Cl)CCCc1ccc(Br)cc1	953053598	ZFJXBAFIWKCILK-UHFFFAOYSA-N	259.574	4.524	30	40	CJEB	
CC/C(=N/N=C(/CC)c1ccccc1)c1ccccc1	4154617	JMKGPKGBCMUXSU-CLFAGFIQSA-N	264.372	4.700	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)o1	4176347	DVAUALQIHZWBBS-VQHVLOKHSA-N	296.297	4.883	30	40	CJEB	
Cc1ccc(/N=C/c2cccn2-c2ccccc2)cc1C	59678829	IIIDYYOCDCURGY-XSFVSMFZSA-N	274.367	4.845	30	40	CJEB	
C=C1CC[C@@H]2[C@@H](c3c(C)c(O)c4c(c31)C(=O)[C@H](C)C4)C2(C)C	31759237	BMHPRIPRPDSKRK-JUKMUDQWSA-N	296.410	4.622	30	40	CJEB	biogenic
N#Cc1ccc(Oc2ccc(-c3ccc(O)cc3)cc2)cc1	3152565	FUIDLVRHZMMYLP-UHFFFAOYSA-N	287.318	4.723	30	40	CJEB	
C=CCOc1ccc(CNc2ccc(C)cc2)cc1OCC	6353016	UPEMMHVAXZJVTP-UHFFFAOYSA-N	297.398	4.571	30	40	CJEB	
COc1ccccc1C(=O)/C=C/c1ccc(C(C)C)cc1	32126696	SGFXBWVVSVWIFK-JLHYYAGUSA-N	280.367	4.715	30	40	CJEB	
Cc1ccc(/C=C2/CCC/C(=C(/O)C(F)(F)F)C2=O)cc1	5119777	RPIJWFBHLZPAKM-CHCDSEJHSA-N	296.288	4.506	30	40	CJEB	
N#C[C@H](Nc1cccc2ccccc12)c1ccccc1	5593601	NHSHPIFTBCJELL-SFHVURJKSA-N	258.324	4.517	30	40	CJEB	
CCCCCCCC[C@H]1C[C@H]1C(=O)NCc1ccccc1	101534682	IACGVITVTNVFPO-ZWKOTPCHSA-N	287.447	4.690	30	40	CJEB	
N#Cc1ccc(/C=C/c2ccc(-c3ccc(F)cc3)o2)nc1	32936533	MTTMIXPVSHLTET-BQYQJAHWSA-N	290.297	4.523	30	40	CJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccccc2F)C1	408563398	LOTKEXRLKIMCOS-FNDVETGQSA-N	289.394	4.927	30	40	CJEB	
CCn1c(C)cc(/C=N/c2cc(Cl)ccc2C)c1C	409107833	RFEZTPUPNAGYQG-VCHYOVAHSA-N	274.795	4.837	30	40	CJEB	
Oc1ccc(N=C2c3ccccc3-c3ccccc32)cc1	1724451	CKUBBTKMOMUNJL-UHFFFAOYSA-N	271.319	4.542	30	40	CJEB	
N#Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc12	11945390	BERSRPJLQHYEJM-UHFFFAOYSA-N	293.753	4.944	30	40	CJEB	
O=C(/C=C\c1c(Cl)cccc1Cl)c1ccc(O)cc1	33374193	QOSCTBAYXJCLFA-HJWRWDBZSA-N	293.149	4.595	30	40	CJEB	
Clc1ccc(/C=N\c2ccccc2)c(Cl)c1	101926208	SINQMFOWBAZMNV-SXGWCWSVSA-N	250.128	4.744	30	40	CJEB	
COc1ccc(Cl)cc1/C=N/c1cccc(C)c1C	409215215	YVRXBDWXCOTSJR-VCHYOVAHSA-N	273.763	4.716	30	40	CJEB	
C=C(C)Cc1cccc(OCc2ccc(F)cc2)c1	43502462	YLJKMKFKRFKNNJ-UHFFFAOYSA-N	256.320	4.523	30	40	CJEB	
Cc1ccc(/N=C/c2ccccc2F)c2c1CC(C)(C)O2	100142039	QIGIGZBEFQMIID-RGVLZGJSSA-N	283.346	4.598	30	40	CJEB	
Cc1sc(NC(=O)c2ccc(C(C)C)cc2)c(C#N)c1C	4554534	ZJPOITHNQQITEK-UHFFFAOYSA-N	298.411	4.612	30	40	CJEB	
C/C(=N\Nc1ccc2ccccc2c1)c1ccc(C)cc1	6204131	ZPJXKXDIDNGDCF-HMMYKYKNSA-N	274.367	4.984	30	40	CJEB	
Cc1ccccc1C(=O)/C=C\c1ccc(Cl)cc1	32167919	MHWAYAQTZLIPAB-FLIBITNWSA-N	256.732	4.545	30	40	CJEB	
Cc1cc(O)c(/N=C/c2c(O)ccc3ccccc23)cc1C	102414141	UQHXIULRCPRPAQ-RGVLZGJSSA-N	291.350	4.618	30	40	CJEB	
C=CCOc1ccccc1-c1nc2ccccc2s1	6295885	CWAWRHGKAZLZQX-UHFFFAOYSA-N	267.353	4.528	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)o1	7779984	AMXDXGJLEONQRV-CSKARUKUSA-N	262.308	4.637	30	40	CJEB	
Cc1ccc2sc(/C=C/c3ccc(C#N)cc3)nc2c1	8745585	ZGJVDLZEBQJQHX-VQHVLOKHSA-N	276.364	4.647	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2cc(F)ccc2C)cc1C	44844184	UAEYNTUVYSFMMO-CMDGGOBGSA-N	283.346	4.559	30	40	CJEB	
CSc1ccc(/N=C\C=C\c2ccccc2)cc1	104139931	NOPRFMXZPWEAIX-ZCHSMSPKSA-N	253.370	4.824	30	40	CJEB	
CSc1ccccc1/N=C/c1ccc(N2CCCC2)cc1	140053314	AISLGYLTTWRZHN-XMHGGMMESA-N	296.439	4.759	30	40	CJEB	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(C(C)C)cc1	46037	JYWOFCHJIMGMNM-WOJGMQOQSA-N	282.343	4.777	30	40	CJEB	
Fc1ccc(/C=N/c2cc(Cl)ccc2Cl)cc1	575818	NTKANSFUOMFQCG-CAOOACKPSA-N	268.118	4.883	30	40	CJEB	
C=C1OC(=O)O[C@@]1(C)CC/C=C(\C)CCC=C(C)C	2025001	PNAFHLHESBUDJC-ISBHARSQSA-N	264.365	4.899	30	40	CJEB	
C=CCN(C(=S)Nc1cc(C)cc(C)c1)c1ccccc1	16281706	XTPIVQADJUWEQQ-UHFFFAOYSA-N	296.439	4.693	30	40	CJEB	
CCCCCCCCN(C)/N=N\c1ccccc1C(=O)O	104151061	YFEJLDIRNFLSKU-ZCXUNETKSA-N	291.395	4.676	30	40	CJEB	
CSc1c(C#N)sc(=S)n1-c1ccc(Cl)cc1	1403347	BTEJSZHZRPBNHU-UHFFFAOYSA-N	298.845	4.515	30	40	CJEB	
CCCCCCCCCC(=O)N1[C@H](C)CC[C@H]1C	1732492	FWZPHYNJHPLTAO-HUUCEWRRSA-N	253.430	4.527	30	40	CJEB	
Oc1ccc2ccccc2c1/C=N/Nc1cccc(Cl)c1	4922671	FUFXVVHRSUIMCL-YBFXNURJSA-N	296.757	4.645	30	40	CJEB	
C=CCSc1ccccc1C(=O)Nc1ccc(C)cc1C	219795828	MHOUSDWBGWLRJD-UHFFFAOYSA-N	297.423	4.834	30	40	CJEB	
Cc1cc(N/C=C/C(=O)c2ccc(Cl)cc2)ccc1F	6233203	CAERASXAJZEYCY-CMDGGOBGSA-N	289.737	4.596	30	40	CJEB	
N#Cc1ccc(SCc2ccccc2)cc1C(F)(F)F	37306498	LMYAFPUPPYSPPR-UHFFFAOYSA-N	293.313	4.869	30	40	CJEB	
CCCCCCCCc1ccc2cccc(O)c2n1	100935847	GKUCORHLLHEKND-UHFFFAOYSA-N	257.377	4.843	30	40	CJEB	
CCc1ccc(/N=C/c2ccc(OC)c(Cl)c2)cc1	8084644	QKAKPUGPRGSYIO-WOJGMQOQSA-N	273.763	4.662	30	40	CJEB	
C=CCOc1ccc(/C=N/c2ccccc2C)cc1Cl	8570873	OZIMNTFRPAQCCR-XDHOZWIPSA-N	285.774	4.964	30	40	CJEB	
CC(C)c1ccccc1N/C=C/C(=O)c1ccccc1	32100051	FAGUELRKPSYQCG-OUKQBFOZSA-N	265.356	4.619	30	40	CJEB	
CCCCCC[C@](C)(O)C#Cc1ccc(Cl)c(F)c1	95633388	KENMXKIUGNXRNM-INIZCTEOSA-N	282.786	4.552	30	40	CJEB	
CCCCCCCc1ccc(C(=O)C(F)(F)F)cc1	100800075	MCMMZRGZRCFDIM-UHFFFAOYSA-N	272.310	4.945	30	40	CJEB	
C=C(Br)CCc1ccc(SCC)cc1	953019839	BOMFYZDZRBCEAF-UHFFFAOYSA-N	271.223	4.640	30	40	CJEB	
CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N	196686	FVLPJPXMTHYXEH-UHFFFAOYSA-N	292.363	4.602	30	40	CJEB	
O=C(/C=C\Nc1ccc(C(F)(F)F)cc1)c1cccs1	6276663	WSBCXKFTNSOVJL-FPLPWBNLSA-N	297.301	4.575	30	40	CJEB	
CCSC1=N/C(=C\c2ccc(C(C)C)cc2)C(=O)S1	15016817	FERCTXQLELYXPC-LCYFTJDESA-N	291.441	4.533	30	40	CJEB	
O=C1/C(=C/C2CCCCC2)CCc2c1[nH]c1ccccc21	100436198	GWTFQBDFGBSFMC-WYMLVPIESA-N	279.383	4.804	30	40	CJEB	
Cc1ccc(/N=C\c2c(C)n(C)c3ccccc23)cc1	408850182	HQXUVURDNFJXTR-UNOMPAQXSA-N	262.356	4.546	30	40	CJEB	
Cn1cc(/C=N/c2nc3ccccc3s2)c2ccccc21	362738	HJENXKPLCBPDCZ-VCHYOVAHSA-N	291.379	4.539	30	40	CJEB	
CCc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1	32141938	WVNJZIFTVUDNCV-ZHACJKMWSA-N	288.749	4.938	30	40	CJEB	
CC(/C=N/O)=C(\Cl)c1ccc(-c2ccccc2F)cc1	35074200	NALTUZHWFHPPAD-GLHNYPDBSA-N	289.737	4.923	30	40	CJEB	
CCCCCCCCC(=O)Nc1ccc(C)cc1C	2057699	VRXXQCAZJBBDDX-UHFFFAOYSA-N	261.409	4.993	30	40	CJEB	
CC1(C)CC(=O)C=C(Nc2cc(Cl)ccc2Cl)C1	5295291	KSASYXGLXHXTHF-UHFFFAOYSA-N	284.186	4.678	30	40	CJEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cccc(C)c1C)C2	472428	BZGWOKCEFNGSIQ-DNVCBOLYSA-N	283.415	4.624	30	40	CJEB	
CC(C)c1ccc(/N=C2/C=C(O)C(=O)c3ccccc32)cc1	15228375	XVXGPRUSINDHHT-JZJYNLBNSA-N	291.350	4.569	30	40	CJEB	
C[C@H]1CCc2c(sc(/N=C/c3cccs3)c2C#N)C1	503404	HGYXXUSYHKZINQ-VJCPFXPRSA-N	286.425	4.557	30	40	CJEB	
O=C1/C(=C/c2ccc(Cl)cc2)CCCc2ccccc21	12368729	HBWKTUXEDYGARY-NTCAYCPXSA-N	282.770	4.943	30	40	CJEB	
C/C(=N/O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1	32629232	ZHHSYJSRXABLCB-IUXPMGMMSA-N	285.290	4.632	30	40	CJEB	
CCCCCCCN[C@H]1CCCc2cc(OC)ccc21	43397130	PKIDTLMQYNIGIE-SFHVURJKSA-N	275.436	4.633	30	40	CJEB	
CCCCCCCCCCCCC[N+]1([O-])CCOCC1	104199001	OQOFBKSMGOAEQO-UHFFFAOYSA-N	285.472	4.642	30	40	CJEB	
CCCCc1ccc(N=Cc2ccc(OC(C)=O)cc2)cc1	256207332	ZRWZCLYCFIFEEQ-UHFFFAOYSA-N	295.382	4.705	30	40	CJEB	
CCOc1ccccc1/N=C\c1cccn1-c1ccccc1	408850621	PQQJLYZBANRLCS-HKWRFOASSA-N	290.366	4.627	30	40	CJEB	
Cn1cccc1/C=N/c1ccc(Nc2ccccc2)cc1	409098917	RIYSHKCEJGMNFK-XMHGGMMESA-N	275.355	4.519	30	40	CJEB	
C=CCCCCCCCCC(=O)Nc1ccccc1	2057768	SXITXMRODXGDBI-UHFFFAOYSA-N	259.393	4.932	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1C	32118413	NIDWGZKUERYSCU-VQHVLOKHSA-N	270.759	4.853	30	40	CJEB	
Cc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)o1	71976923	KZUVAHUINJJJMQ-FNORWQNLSA-N	281.138	4.791	30	40	CJEB	
C=C(C)C/C=C(/COC[C@H]1CO1)[Si](C)(CCC)CCC	195820457	RPGRKDWOFMFPCA-SLHXSTLSSA-N	296.527	4.732	30	40	CJEB	
N#Cc1ccc2c(c1)-c1cc(C#N)ccc1C2c1ccccc1	4900452	BDCHKOGRONZKRQ-UHFFFAOYSA-N	292.341	4.591	30	40	CJEB	
C=CCN(c1ccccc1)c1cccc(Br)c1	95915545	ZEYSYHOPWSKPPX-UHFFFAOYSA-N	288.188	4.773	30	40	CJEB	
Cc1cc(C)c(C#N)c(Nc2cccc(Cl)c2Cl)n1	278509	RHZRBPDNMVZTQK-UHFFFAOYSA-N	292.169	4.621	30	40	CJEB	
Cc1ccccc1/C=C1\CCCc2ccccc2C1=O	984759	ACZBCHAUHNAVHQ-GHRIWEEISA-N	262.352	4.598	30	40	CJEB	
C=C(C)CNC(=S)NC1CCCCCCCCCCC1	6186028	BYOOPVUHHOPUCU-UHFFFAOYSA-N	296.524	4.700	30	40	CJEB	
CCCC[C@H](CC)[C@H](O)C#Cc1cc(Cl)ccc1C	95631724	FGCROLAOQPKJQZ-WMLDXEAASA-N	278.823	4.577	30	40	CJEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(-c2ccccc2)cc1	95632806	ZUNOHSGCYGAHTR-UWJYYQICSA-N	292.422	4.892	30	40	CJEB	
CCOc1ccc(/C=N/c2cc(C)ccc2C)cc1OCC	6964192	AONGDGBYKRSHNO-DEDYPNTBSA-N	297.398	4.851	30	40	CJEB	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(Cl)cc1C	409346394	LLQJXZYOVOSDMD-PKNBQFBNSA-N	289.762	4.748	30	40	CJEB	
CC(C)=CCC/C(C)=C/C=N/Nc1ccc([N+](=O)[O-])cc1	5020429	QBTJRKUTEZMZHT-DMAJYYCCSA-N	287.363	4.685	30	40	CJEB	
C=CCOc1ccccc1/C=C1/Sc2ccccc2C1=O	5283140	PBGVLBGYDPISGE-SFQUDFHCSA-N	294.375	4.581	30	40	CJEB	
Cc1cc(C)c2c(c1)C(=O)/C(=C\c1cccs1)CC2	96021844	NFQGZCLZRLYYQI-RAXLEYEMSA-N	268.381	4.577	30	40	CJEB	
CCC(CC)c1nc(C#N)c(N[C@H](C)c2ccccc2)o1	352097	KMYFLFUWXSRAQB-GFCCVEGCSA-N	283.375	4.623	30	40	CJEB	
O=C(/C=C/c1cccs1)c1ccc(N2CCCCC2)cc1	6276662	TYBSREVQSHXZFW-ZHACJKMWSA-N	297.423	4.635	30	40	CJEB	
O=C(/C=C/c1cccnc1)c1ccc(-c2ccccc2)cc1	7586903	ICLCNRQKXFUFEX-MDWZMJQESA-N	285.346	4.645	30	40	CJEB	
C/C(=N\c1ccc(Cl)cc1)c1cc2ccccc2oc1=O	68601522	JURSPLDSXNWLNZ-YBFXNURJSA-N	297.741	4.587	30	40	CJEB	
ClN/C(=N/c1cc(Cl)ccc1Cl)c1ccccc1	95951329	BUYKNAIQDGOTKW-UHFFFAOYSA-N	299.588	4.815	30	40	CJEB	
CCc1ccc(/N=C/c2ccc3ccccc3c2O)cc1	409062112	NTNLKJQGTQIFBS-DEDYPNTBSA-N	275.351	4.858	30	40	CJEB	
CC/C(=N\Nc1ccccn1)c1ccc(Cl)c(Cl)c1	5693214	HLGOAZNXSUYYMB-QGOAFFKASA-N	294.185	4.615	30	40	CJEB	
Cc1cccc(NN=C2CCC(C(C)(C)C)CC2)c1	4929196	VIIBBPNCJJTOBB-UHFFFAOYSA-N	258.409	4.999	30	40	CJEB	
CCCCCCCCCCC(=O)Nc1ccccn1	8407563	WQEZCNAOUYEACA-UHFFFAOYSA-N	262.397	4.551	30	40	CJEB	
CSc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1	28884949	MGQPGLJXWRORLQ-NYYWCZLTSA-N	288.799	4.958	30	40	CJEB	
COc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)cc1	4277221	RIBGEHPYSFDRPI-AWNIVKPZSA-N	280.367	4.715	30	40	CJEB	
O=C(/C=C\Nc1ccc(Cl)cc1Cl)c1cccs1	16430473	RAPISYYLEPEGOY-WAYWQWQTSA-N	298.194	4.863	30	40	CJEB	
O=C(/C=C/c1ccccc1)c1ccc(Cl)c(Cl)c1	17058394	APDLDPJVXCOGTA-RMKNXTFCSA-N	277.150	4.890	30	40	CJEB	
CCCCCCCCCCCCCCCC(=O)NO	104380138	IVSZXIXHUOIHIR-UHFFFAOYSA-N	271.445	4.973	30	40	CJEB	
C=CCOc1ccc(CNc2ccccc2C)cc1OCC	409122456	YYPVXZJZTVTYQF-UHFFFAOYSA-N	297.398	4.571	30	40	CJEB	
Cc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N	5336413	HYIMBGTWIHWDII-UHFFFAOYSA-N	270.335	4.596	30	40	CJEB	
CCc1ccc(C(=O)/C=C\Nc2ccc(Cl)cc2)cc1	16161456	MSOYHSXGVDIOPB-QXMHVHEDSA-N	285.774	4.711	30	40	CJEB	
C=C1CC[C@@H]2[C@H](c3c(C)c(O)c4c(c31)C(=O)[C@@H](C)C4)C2(C)C	31759244	BMHPRIPRPDSKRK-MNRXQERYSA-N	296.410	4.622	30	40	CJEB	biogenic,in-vitro
C/C(O)=C1/C(=O)C=C(c2ccc(C)o2)C[C@H]1c1ccccc1	101053384	UTIBCJBOSIEGCL-UEIJICEPSA-N	294.350	4.560	30	40	CJEB	
C=C(Cl)Cc1ccc(SC(F)(F)F)cc1	1848444239	BYFIUJKJOQZLLW-UHFFFAOYSA-N	252.688	4.594	30	40	CJEB	
Clc1ccc(/C=N/c2ccc3nc[nH]c3c2)c(Cl)c1	362000	MDJJAAKDBARIOF-REZTVBANSA-N	290.153	4.620	30	40	CJEB	
CCc1ccc(OC/C=C(\C)CC[C@@H]2O[C@]2(C)CC)cc1	5217961	VAYPLBGNZPCLCF-ZTIKBKQBSA-N	288.431	4.922	30	40	CJEB	
CCCCCCCCCCCCCCN1CCCNCC1	100413846	NJZGYGQHWCFDMA-UHFFFAOYSA-N	296.543	4.983	30	40	CJEB	
C(=N/N=C1c2ccccc2-c2ccccc21)\c1ccccc1	3151535	BUPMQFOFAUPITO-KGENOOAVSA-N	282.346	4.539	30	40	CJEB	
Cc1cccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc12	4994158	IJXXEWAWFROJHX-BQYQJAHWSA-N	297.741	4.686	30	40	CJEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1cc(Cl)ccc1C	95631726	FGCROLAOQPKJQZ-YOEHRIQHSA-N	278.823	4.577	30	40	CJEB	
CCCCCCCNCCOCCCCCCC	100923884	MVBMMPANWNKRLU-UHFFFAOYSA-N	257.462	4.533	30	40	CJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccccc2)C1	408563386	LKSLARYQIDIDTP-BUYIWHAFSA-N	271.404	4.788	30	40	CJEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(C)cc1C)C2	4867041	NTBXSPZYQRNMEA-DNVCBOLYSA-N	283.415	4.624	30	40	CJEB	
Cc1cccc2c(N=[N+]=[N-])cc(C(F)(F)F)nc12	16930407	INPCHWNNEFWBCZ-UHFFFAOYSA-N	252.199	4.504	30	40	CJEB	
CSc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1	28884943	OZJHMGGPZMUIJN-KPKJPENVSA-N	268.381	4.613	30	40	CJEB	
CCCCN(CCCC)/C(Cl)=N/c1ccccc1	1567567	NVOJPVOJWWNVAO-BMRADRMJSA-N	266.816	4.815	30	40	CJEB	
C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)OC(C)=O	1697412	PRNJXUQTUSFYLV-OKACTXMXSA-N	264.409	4.967	30	40	CJEB	endogenous,in-man
Cc1cc(C)cc(/N=C2\C=C(O)C[C@@H](c3ccco3)C2)c1	104138098	MISUIZFFGAOLDM-DNQHLSNTSA-N	281.355	4.988	30	40	CJEB	
CC(C)(C)Oc1ccc(C(=O)/C=C/c2ccccc2)cc1	575357740	NWCKZDPTORNRKE-NTEUORMPSA-N	280.367	4.760	30	40	CJEB	
CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1	3421263	RSSVFSNBYBVXDO-UHFFFAOYSA-N	296.326	4.556	30	40	CJEB	
CCCCc1nc(Cl)c(C#N)c2c1CSC(C)(C)C2	4836974	QYLFWFGCNSINJU-UHFFFAOYSA-N	294.851	4.517	30	40	CJEB	
O=C(/C=C\C=C\c1ccccc1)c1ccc(Cl)cc1	6060164	NJZYARIVQCEJQT-HXGSSHHBSA-N	268.743	4.792	30	40	CJEB	
CCCCCCCC[C@H]1N[C@@H]1CCCCCCCCO	104156523	KESAODXICHRORT-QZTJIDSGSA-N	283.500	4.800	30	40	CJEB	
Clc1ccc(-n2cccc2/C=N/Cc2ccccc2)cc1	408848725	SSGNNONMOABAEJ-XSFVSMFZSA-N	294.785	4.750	30	40	CJEB	
COc1ccc(/N=C/c2sc3ccccc3c2OC)cc1	502257	UPHKTHOWOMLPJV-WOJGMQOQSA-N	297.379	4.669	30	40	CJEB	
Cc1ccc(N/C=C/C(=O)[C@]2(C)CC[C@H](C)C2(C)C)cc1	13405329	QQWKZFTXPAXXIF-ULILPIJMSA-N	285.431	4.952	30	40	CJEB	
CCCCN1c2cc(F)c(C#N)cc2[C@@H](C)CC1(C)C	223776399	SMOXJKXYZLQFID-LBPRGKRZSA-N	274.383	4.590	30	40	CJEB	
CCCCCCCCCOc1ccc(C=O)cc1OC	1729200	VNBSIJYYDZHAFL-UHFFFAOYSA-N	278.392	4.637	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccccc2C)cc1	6880863	JHJBRZYWIZEBBP-QGOAFFKASA-N	253.345	4.534	30	40	CJEB	
C[C@@H](Nc1ncccc1C#N)c1ccc(-c2ccccc2)cc1	23762529	FZLSHAJSJLCLKJ-OAHLLOKOSA-N	299.377	4.793	30	40	CJEB	
CCCCCCCCNc1cccc(OCCOCC)c1	100038006	JAPAELSRJPHWRT-UHFFFAOYSA-N	293.451	4.874	30	40	CJEB	
CCCCCCCC(=O)c1cc(Cl)ccc1O	101657507	OCEZARKMSZFANJ-UHFFFAOYSA-N	254.757	4.589	30	40	CJEB	
CCCCCCCCn1cnc2c(N)c(C)c(C)cc21	2559842	WRFSDGVWYLMDCA-UHFFFAOYSA-N	273.424	4.596	30	40	CJEB	
N#Cc1c(Cl)nsc1-c1ccc(Cl)cc1Cl	91831	QIVNXKANLATELR-UHFFFAOYSA-N	289.574	4.642	30	40	CJEB	
CCOc1ccc(/C=N/c2ccc(CC)cc2)cc1OCC	8084865	ABQIIMQCRMWFLQ-XSFVSMFZSA-N	297.398	4.797	30	40	CJEB	
O=C1/C(=C/c2ccccc2Cl)CCc2ccccc21	12368762	KAJPIDMXCPXRTG-SDNWHVSQSA-N	268.743	4.553	30	40	CJEB	
C1C[C@H]2[C@@H]3C[C@H](C/C3=N\N=C3/C[C@H]4C[C@H]3[C@@H]3CCC[C@H]43)[C@H]2C1	257345769	IPMPDKGHTLRJQQ-SQUSRNTMSA-N	296.458	4.696	30	40	CJEB	
C=CCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1	409212555	QZFUOMVAPQSYRM-XDHOZWIPSA-N	285.774	4.964	30	40	CJEB	
C=C(Br)CCc1cc(Cl)cc(Cl)c1	71795241	LGHIFBLGZHBYIF-UHFFFAOYSA-N	279.992	4.835	30	40	CJEB	
CC(C)(C)C(=O)/C=C/Nc1cc(Cl)cc(Cl)c1	409103274	VSNYMZIIPHFAGC-SNAWJCMRSA-N	272.175	4.534	30	40	CJEB	
CCCCCCCCCCCC(=O)N1CCCC1	1690175	UGVISXRNXOQBBY-UHFFFAOYSA-N	253.430	4.530	30	40	CJEB	
C=CCSc1nc(Cl)c2sc3ccccc3c2n1	4092623	ZVUBHHNMEFULEU-UHFFFAOYSA-N	292.816	4.776	30	40	CJEB	
CC1(C)OC(=CC=Nc2cccc3ccccc23)OC1(C)C	1504812990	HCUOVUAUWGRZSR-UHFFFAOYSA-N	295.382	4.988	30	40	CJEB	
CCCCCCCC(=O)Nc1ccc(N(CC)CC)cc1	8450730	KJBBRAFVGHGCAL-UHFFFAOYSA-N	290.451	4.832	30	40	CJEB	
CC(C)/N=C(/S)NN=C1CCCCCCCCCCC1	13684404	RAXWCYGIKBJPDZ-UHFFFAOYSA-N	297.512	4.931	30	40	CJEB	
N#Cc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1	16941424	LOMBVRZAGYFPHW-UHFFFAOYSA-N	295.342	4.564	30	40	CJEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc(Cl)cc2Cl)c1	100003927	WFNBZABIBUABTQ-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
C=CCCCCCCCCC(=O)NCc1ccccc1	2314000	ALPJARQICTXLQG-UHFFFAOYSA-N	273.420	4.610	30	40	CJEB	
C#CCCCCCCCCC(=O)Nc1ccc(C)cc1	4893725	GSPVQEUMQGBLBN-UHFFFAOYSA-N	271.404	4.688	30	40	CJEB	
O=C1/C(=C\c2cccs2)CSc2ccc(Cl)cc21	35306457	DZSQVAALKVYNRP-TWGQIWQCSA-N	292.812	4.774	30	40	CJEB	
Cc1cc(O)c(C(C)C)cc1/N=C/Cc1ccccc1	100249817	IJWWYWLDBWLZHB-VXLYETTFSA-N	267.372	4.769	30	40	CJEB	
O=C1CCCC/C1=C\c1ccc(Cl)c(Cl)c1	1620416	FLTPMKGSZHZVQN-JXMROGBWSA-N	255.144	4.520	30	40	CJEB	
CCCCN(CCCC)/C(Cl)=N\c1ccccc1	17109400	NVOJPVOJWWNVAO-ICFOKQHNSA-N	266.816	4.815	30	40	CJEB	
CCCCCCCCCCCCCCN1CCNC[C@H]1C	100413409	XBXLFIBQAPFGIR-LJQANCHMSA-N	296.543	4.981	30	40	CJEB	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2S	5299028	BXHVPEXIOIUONM-FPSMNIFISA-N	288.456	4.547	30	40	CJEB	
Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccc(F)c(F)c1	24567205	KOYMDEBJAAEOMO-VQHVLOKHSA-N	297.304	4.651	30	40	CJEB	
N#CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1	75933910	AAINYZHIOFNWSC-UHFFFAOYSA-N	293.210	4.669	30	40	CJEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccc(Cl)cc1	100367219	VGJDFOYMUHZDDA-URPBKQNGSA-N	289.806	4.661	30	40	CJEB	
CCCCCCCNCc1ccc(OCC)c(OCC)c1	102566583	DKYZGMCUTZENPX-UHFFFAOYSA-N	293.451	4.544	30	40	CJEB	
C[C@]12CC[C@H](C#N)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12	2049238436	UUPROOABQTVHJK-JYLNUJPASA-N	299.458	4.738	30	40	CJEB	
CCCCc1nc(NCCC(C)C)c(C#N)c2c1CCCC2	20827384	FGPFOCFVBSMBHK-UHFFFAOYSA-N	299.462	4.633	30	40	CJEB	
C=C(C)Cn1c([C@H](C)N2CCCCCC2)nc2ccccc21	21175861	OPKNGYJEOISNHG-INIZCTEOSA-N	297.446	4.549	30	40	CJEB	
O=C1/C(=C\c2ccc(C(F)(F)F)cc2)Cc2ccccc21	32945427	PMOOCLYARYYYQU-LCYFTJDESA-N	288.268	4.528	30	40	CJEB	
N#Cc1cnc2ccccc2c1Nc1ccccc1Cl	36913221	VLZVYYNNQBELMG-UHFFFAOYSA-N	279.730	4.503	30	40	CJEB	
CCCCc1ccc(/N=C/c2cc(C)n(C)c2C)cc1	408789579	MOIMTZWSBHMHFV-CPNJWEJPSA-N	268.404	4.735	30	40	CJEB	
Cc1ccc(NC=CC(=O)[C@]2(C)CC[C@H](C)C2(C)C)cc1	2049241042	QQWKZFTXPAXXIF-KXBFYZLASA-N	285.431	4.952	30	40	CJEB	
C=CCc1c(C)[nH]c2ccc(Br)cc2c1=S	5687696	OZEHLMBOXQNBRN-UHFFFAOYSA-N	294.217	4.697	30	40	CJEB	
c1ccc2c(c1)N/C(=N\C1CCCC1)C1(CCCCC1)N2	32918772	WKPIPJDMFAYAFR-UHFFFAOYSA-N	283.419	4.568	30	40	CJEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(C)c(Cl)c1	95631624	CZSXWJVKFQXIIC-WBVHZDCISA-N	278.823	4.577	30	40	CJEB	
C=CCOC(=O)c1ccc2ccc3cccc4ccc1c2c34	216825187	SAZKYDOSOCKJPE-UHFFFAOYSA-N	286.330	4.927	30	40	CJEB	
COc1cccc(/C=N/c2ccc(C)c(C)c2)c1OC(C)C	409017953	GPERBTZHMKPYHX-UDWIEESQSA-N	297.398	4.850	30	40	CJEB	
C=CCCC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F	575361253	VOZIKKOFKAMUCS-UHFFFAOYSA-N	296.210	4.873	30	40	CJEB	
Cc1cc(/C=N/c2ccc(O)cc2)c(C)n1-c1ccccc1	1091595	YBAQZGVENMNDFV-DEDYPNTBSA-N	290.366	4.550	30	40	CJEB	
C1=CC[C@@H](/C=N/Nc2nc(-c3cccs3)cs2)CC1	6222088	BMWMZHXJDQLTSL-BTAWCLGRSA-N	289.429	4.626	30	40	CJEB	
CCc1ccc(OC/C=C(\C)CC[C@H]2O[C@]2(C)CC)cc1	5217960	VAYPLBGNZPCLCF-HBHYLLEASA-N	288.431	4.922	30	40	CJEB	
CCCC#C[C@@H]1CON(c2ccccc2)[C@@H]1c1ccccc1	5296996	ABRRZHZZKZJCQP-UYAOXDASSA-N	291.394	4.599	30	40	CJEB	
CC(C)c1ccc(/C=C/C(=O)c2ccccc2)cc1	5458388	HQIRFTXJWVJMEU-JLHYYAGUSA-N	250.341	4.706	30	40	CJEB	
CC(C)CCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1	14905757	WNIOABNIMFBPEA-UHFFFAOYSA-N	293.366	4.567	30	40	CJEB	
CC[C@H](C)O/C(=N\c1ccccc1)c1ccccc1	17060110	AWQRJGRZZDMXDL-DNZUHHBVSA-N	253.345	4.580	30	40	CJEB	
N#Cc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	34374467	YLLSZXHIPVAINE-XBXARRHUSA-N	290.753	4.930	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2)cc1C	44844072	MEEMABUSMXBOTG-MDZDMXLPSA-N	285.774	4.765	30	40	CJEB	
CCCCC[C@H](O)C#Cc1ccc(-c2ccccc2)cc1	95632817	CJBGHVGJICGYIH-FQEVSTJZSA-N	278.395	4.646	30	40	CJEB	
CCCCCCCCNCCNCCCCCCCC	100924963	NUJYLAZPRJJAHR-UHFFFAOYSA-N	284.532	4.887	30	40	CJEB	
C=CCCCCCCCCC(=O)OC1CCCC1	1566581	PEGRHIHUZFQGKX-UHFFFAOYSA-N	252.398	4.779	30	40	CJEB	
C=C(C)CN(CC(=C)C)C(=N)OC[C@@H](CC)CCCC	17289716	BXCPZVBBTJQBNG-INIZCTEOSA-N	280.456	4.608	30	40	CJEB	
Cc1ccc(C(=O)/C=C/Nc2cccc(F)c2C)cc1C	44844299	PZBGEFNBCYHHSA-MDZDMXLPSA-N	283.346	4.559	30	40	CJEB	
O=C1C=C(Nc2ccccc2Cl)C[C@H](c2ccccc2)C1	5279819	APLOVILNFBBJLD-AWEZNQCLSA-N	297.785	4.783	30	40	CJEB	
C1=C(c2ccccc2)c2ccccc2/C1=N\Nc1ccccc1	17378893	JJFDNOAWFREGQC-LNVKXUELSA-N	296.373	4.948	30	40	CJEB	
O=C(/C=C/c1c(Cl)cccc1Cl)c1cccs1	59435662	WBLPXLVNASOTPP-VOTSOKGWSA-N	283.179	4.951	30	40	CJEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\CCc1ccccc1	100366934	LCGNUGFTJCILKL-CFIUCSMOSA-N	268.400	4.571	30	40	CJEB	
N#Cc1ccc(/C=C/c2nccc3c2[nH]c2ccccc23)cc1	4000169	OULZBBSNLCKHRZ-MDZDMXLPSA-N	295.345	4.758	30	40	CJEB	biogenic
N#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1	35176795	RCUPLKVXBDTQCF-UHFFFAOYSA-N	264.111	4.657	30	40	CJEB	in-vitro
CN(/C(=N/c1ccccc1)c1ccccc1)c1ccccc1	96682209	RVHBMAQEZNRSBH-QZQOTICOSA-N	286.378	4.901	30	40	CJEB	
CCOc1ccccc1/C=N/c1cc(C(C)C)c(O)cc1C	100346219	GGAIEVPJAMFJEW-UDWIEESQSA-N	297.398	4.973	30	40	CJEB	
CC1=C(Cl)C(=O)C(C(C)C)=C/C1=N/c1ccc(C)cc1	102937497	HFOGLNNCSKNXNQ-CYVLTUHYSA-N	287.790	4.745	30	40	CJEB	
CC(C)(C)C1=CC(Cl)=C[C@@](Cl)(C(C)(C)C)C1=O	500780	XHNPIDBRYKQNPQ-AWEZNQCLSA-N	275.219	4.688	30	40	CJEB	
C/C(=N\OC(=O)c1ccc(-c2ccccc2)cc1)C(C)(C)C	17146276	OUTDSUCTRCQKCW-XSFVSMFZSA-N	295.382	4.932	30	40	CJEB	
Cc1ccc(/N=C2\NC(C)(C)Cc3cc(C)c(C)cc32)cc1	1193999	FBTIYMHPYCTUFX-UHFFFAOYSA-N	292.426	4.614	30	40	CJEB	
CSC1=C(c2ccc(C)cc2)/C(=N/C(C)(C)C)C1	4567151	BNWDCZFFECSYRH-GHRIWEEISA-N	259.418	4.712	30	40	CJEB	
C=CC[C@@]1(O)c2ccccc2Sc2ccc(Cl)cc21	5157902	TVKIVQFMOWEWHQ-MRXNPFEDSA-N	288.799	4.617	30	40	CJEB	in-vitro
CCCCCCCNCc1c(OC)ccc2ccccc12	100126110	CGXMVFMCVUHOME-UHFFFAOYSA-N	285.431	4.908	30	40	CJEB	
CCOc1ccc(Cl)cc1/C=N\c1cccc(C)c1	409104652	GMZGTDFFGIXGSZ-WQRHYEAKSA-N	273.763	4.798	30	40	CJEB	
O=C1C=C(c2ccccc2)C[C@H](/C=C/c2ccccc2)C1	1017364	NIARZVSDSHNPGJ-FLVLSHQESA-N	274.363	4.763	30	40	CJEB	
CC(=O)C1=CCC(c2ccccc2)(c2ccccc2)CC1	4265074	AIARTWKIHPHNOI-UHFFFAOYSA-N	276.379	4.672	30	40	CJEB	biogenic
CC(C)c1ccc(/C=N\Nc2nc3c(s2)CCCC3)cc1	31854641	MEAIEOUZDJMJRU-WQRHYEAKSA-N	299.443	4.591	30	40	CJEB	
N#Cc1ccc(/N=C/c2cccc(Cl)c2Cl)cc1	297180	WCMKVDAFXSBTSL-GIJQJNRQSA-N	275.138	4.616	30	40	CJEB	
Cc1ccc(C(=O)/C=C\c2ccccc2Cl)cc1	4582567	QXADQJCWOIEYOS-KHPPLWFESA-N	256.732	4.545	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(C)c1	5212399	TZHDAWCYHAWRAC-UXBLZVDNSA-N	270.759	4.853	30	40	CJEB	
COc1ccc(C(=O)/C=C(\C)Nc2cc(C)ccc2C)cc1	32100339	HWUXOJCCQSTVMH-NTCAYCPXSA-N	295.382	4.511	30	40	CJEB	
CCCOc1ccccc1/C=N/c1ccc(C)cc1	6943305	YWKJOWKRBNSYLQ-QGOAFFKASA-N	253.345	4.534	30	40	CJEB	
c1ccc(/N=C2\Nc3ccccc3\C2=N\c2ccccc2)cc1	18067427	LABGTOMLTAIIPU-UHFFFAOYSA-N	297.361	4.963	30	40	CJEB	
C=CCOc1ccc(CNc2cc(Cl)ccc2C)cc1	19992010	DNFCMQPQGIJYAU-UHFFFAOYSA-N	287.790	4.825	30	40	CJEB	
C[C@H]1C(=O)/C(=C/c2ccc(Cl)cc2)[C@@H]2C[C@@H]1C2(C)C	100152105	PXJGEAZXDDGPDF-RICLHKQESA-N	274.791	4.605	30	40	CJEB	
CCCCCCCOc1ccc(Cl)cc1C(C)=O	110304788	WARNQOIPEHOEKQ-UHFFFAOYSA-N	268.784	4.892	30	40	CJEB	
C=CCOc1ccc(Sc2ccc(OCC=C)cc2)cc1	5480622	WDTMYDDKEWMMCA-UHFFFAOYSA-N	298.407	4.967	30	40	CJEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/NCc2ccc(C)cc2)C1	408562800	CLROLBDXMVTLAX-UWXVCKHVSA-N	299.458	4.774	30	40	CJEB	
CCCOc1cccc(/C=N\c2cc(C)ccc2C)c1	409217165	SUWPIDYIBCECRA-UYRXBGFRSA-N	267.372	4.843	30	40	CJEB	
CC(C)Oc1ccc([C@@H](CC#N)c2ccc(F)cc2)cc1	5478209	KSKQLHCAQVXDBA-SFHVURJKSA-N	283.346	4.658	30	40	CJEB	
FC(F)(F)C1CC(C(F)(F)F)CC(C(F)(F)F)C1	59074172	OPZMJQBYGLKBFR-UHFFFAOYSA-N	288.153	4.706	30	40	CJEB	
CCc1ccc(C(=O)/C=C/Nc2cccc(C)c2C)cc1	409104543	FRGRIIQBEJLDMT-OUKQBFOZSA-N	279.383	4.674	30	40	CJEB	
CC(C)c1ccc(/C=N/c2sc3c(c2C#N)CCC3)cc1	310263	GJNFINBNRXQOQQ-RGVLZGJSSA-N	294.423	4.982	30	40	CJEB	
CC(C)c1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1	16405931	IBHFHDDTXUUTBG-KPKJPENVSA-N	275.351	4.578	30	40	CJEB	
Cc1ccc(/[N+]([O-])=C\c2ccc(OC3CCCC3)cc2)cc1	36480294	ANNCXFGQJLTBGY-XSFVSMFZSA-N	295.382	4.577	30	40	CJEB	
C/C(=C/C(=O)c1ccccc1)Nc1ccc(Cl)cc1	100220113	RIGYGWYSSSQKKL-QXMHVHEDSA-N	271.747	4.539	30	40	CJEB	
CCCCCCCCCCCC[n+]1ccc(C#N)cc1	1712172	RMHRKTFCEGDSNG-UHFFFAOYSA-N	273.444	4.767	30	40	CJEB	
O/N=C1\CCCC\C1=C\c1ccc(Cl)c(Cl)c1	8656148	OCGCTULPNOXNKZ-YTLDOUCOSA-N	270.159	4.781	30	40	CJEB	
C/C(=N\O)c1ccc(Oc2ccc(Cl)cc2)cc1Cl	100067328	IWTIMYCZNWEZAW-RQZCQDPDSA-N	296.153	4.984	30	40	CJEB	
O=C1C=Cc2cccc3ccc(-c4cccs4)c1c23	4293348	SQCHRHSEGBVJNL-UHFFFAOYSA-N	262.333	4.778	30	40	CJEB	biogenic
C=CCCCCCCCCC(=O)Nc1cc(C)ccn1	4661255	YSYVNWFPYVHZBA-UHFFFAOYSA-N	274.408	4.635	30	40	CJEB	
CCCCCCCCNCc1ccccc1Cl	100041717	OFMHIGHMZAHGTE-UHFFFAOYSA-N	253.817	4.790	30	40	CJEB	
CCCCCCCCC(=O)c1ccc2cccnc2c1O	100935823	AJBQJKMEDKSYHS-UHFFFAOYSA-N	285.387	4.874	30	40	CJEB	
C=CC[Si](CC=C)(CC=C)CCCOC(=O)C(=C)C	504762450	DZQKPAZSDBDDET-UHFFFAOYSA-N	278.468	4.503	30	40	CJEB	
C=C1C[C@]2(CCC[C@]3(C)CC[C@H](C(C)C)C[C@@]23C)OC1=O	5706390	VWKFBTRLROWZHT-AITUJVMLSA-N	290.447	4.881	30	40	CJEB	
C=C[C@](C)(CC/C=C(/C)CCC=C(C)C)OC(C)=O	17327637	PRNJXUQTUSFYLV-MLRPBERTSA-N	264.409	4.967	30	40	CJEB	
COc1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)cc1	96767069	AKTOQCQZBQGWFW-VBKFSLOCSA-N	292.378	4.525	30	40	CJEB	
CCCCCCCC[n+]1cccc(C(=O)c2ccccc2)c1	1712158	WHBBOJBGQOWDRA-UHFFFAOYSA-N	296.434	4.566	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccc(C)c(C)c2)cc1	6880847	BFCMZYNMRWNNKA-CPNJWEJPSA-N	267.372	4.843	30	40	CJEB	
Oc1c(/C=N\c2ccc(Cl)cc2)ccc2ccccc12	100248400	IKPVCWGJQXIOEF-ODLFYWEKSA-N	281.742	4.949	30	40	CJEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](C#N)CC[C@@]43C)[C@@H]1CCC2=O	118915108	UUPROOABQTVHJK-WSVRAQSBSA-N	299.458	4.738	30	40	CJEB	
Cc1ccc(Oc2ccc(C(F)(F)F)cc2C#N)cc1	1404422	FDYSEHARNKOTDB-UHFFFAOYSA-N	277.245	4.678	30	40	CJEB	
C=CCSC(=S)SCc1cccc(Cl)c1	1737649	GPHNNBSNSPMINX-UHFFFAOYSA-N	274.863	4.777	30	40	CJEB	
C/C(=N\OC(=O)Nc1ccccc1)c1ccccc1N=[N+]=[N-]	15022668	IIBHKNSDGNGYEP-YBFXNURJSA-N	295.302	4.601	30	40	CJEB	
C(=N/c1ccccc1)\C1=C(Nc2ccccc2)CCC1	18086715	VIMFOEGMIZDYIT-XMHGGMMESA-N	262.356	4.939	30	40	CJEB	
CCCCCCCCCCCc1cnc(N)s1	100932110	QFQUWYQESXHGEM-UHFFFAOYSA-N	254.443	4.799	30	40	CJEB	
C=CCn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21	408618124	CCXQTSABLNJPEB-OUKQBFOZSA-N	287.362	4.723	30	40	CJEB	
Cc1ccc(NC2=CC(=O)CC3(CCCCC3)C2)c(C)c1	6590320	WYCRUYSEIMHVNJ-UHFFFAOYSA-N	283.415	4.913	30	40	CJEB	
CCc1nc(SC/C=C/c2ccccc2)c(C#N)cc1C	37868897	QLFNBCAYBDPQQN-JXMROGBWSA-N	294.423	4.630	30	40	CJEB	
O=C1C=C(c2ccccc2)C[C@@H](/C=C/c2ccccc2)C1	1017366	NIARZVSDSHNPGJ-FMQWLBJXSA-N	274.363	4.763	30	40	CJEB	
COc1ccc(Cl)cc1/C=N/c1cc(C)ccc1C	8367912	YONDUYWNAIZSHI-VCHYOVAHSA-N	273.763	4.716	30	40	CJEB	
CC(C)c1ccc(/C=N/c2ccc(N(C)C)cc2)cc1	361307	YRXRFRAONGCGAY-CPNJWEJPSA-N	266.388	4.627	30	40	CJEB	
CCCOc1ccc(/C=N/c2cc(C)ccc2C)cc1OC	6942071	LRVKBNYYXAFLKL-DEDYPNTBSA-N	297.398	4.851	30	40	CJEB	
C[C@H]1C/C(=N\Nc2nc3ccccc3s2)CC(C)(C)C1	33040437	MZRXIHDILRWIMX-MSXRGENMSA-N	287.432	4.910	30	40	CJEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1cc(Cl)cc(Cl)c1	95632906	ORYHCZCJNLHIMP-CJNGLKHVSA-N	299.241	4.922	30	40	CJEB	
CCCCCCCCC[C@@H](C)N1CCCN=C1C	104207046	UMOPTRRCCJUYAY-OAHLLOKOSA-N	252.446	4.640	30	40	CJEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2cccc(F)c2)C1	408563897	RVSRTUDZOHDMPQ-XTZCOPOCSA-N	289.394	4.927	30	40	CJEB	
C[C@H](/N=C/C(F)(F)c1ccccc1)c1ccccc1	95470361	ZUAUMPRCQQBOLV-HCZVKUGISA-N	259.299	4.610	30	40	CJEB	
Cc1ccccc1C(=O)/C=C/c1c(F)cccc1Cl	71977145	UNNHKPQHNQNKMR-MDZDMXLPSA-N	274.722	4.684	30	40	CJEB	
Cc1c(C#N)c2ccccc2n1Cc1ccccc1Cl	382340	FGBTZWHZONBAFB-UHFFFAOYSA-N	280.758	4.523	30	40	CJEB	
Cc1cc(Oc2ccc([N+](=O)[O-])cc2C#N)ccc1C(C)C	2637327	BUNZKBVCMHOBRS-UHFFFAOYSA-N	296.326	4.691	30	40	CJEB	
Cc1ccc(/C=C2\CCC/C(=C(/O)C(F)(F)F)C2=O)cc1	5790357	RPIJWFBHLZPAKM-JFPQFWRGSA-N	296.288	4.506	30	40	CJEB	
CCCOc1ccc(/C=N/c2ccc(C)cc2)cc1OC	6942105	INDKZOHOIWDHFT-CPNJWEJPSA-N	283.371	4.543	30	40	CJEB	
CCOc1ccc(N/C=C/C(=O)c2ccc(C)c(C)c2)cc1	44843917	MRDBPRLQFZYFJM-VAWYXSNFSA-N	295.382	4.511	30	40	CJEB	
Cc1ccc(/N=C\c2ccc3ccccc3c2O)cc1	100248367	WJFRPEBTHLDPNY-UNOMPAQXSA-N	261.324	4.604	30	40	CJEB	
Clc1cccc(Cl)c1/C=N/c1ccccc1	571279	RSMDSQMJKAEWPT-CXUHLZMHSA-N	250.128	4.744	30	40	CJEB	
O=C(/C=C/c1ccc(Br)cc1)C1CCCCC1	2661519	AXTWBKHTGVGGMB-DHZHZOJOSA-N	293.204	4.612	30	40	CJEB	
O=C(/C=C/c1cccc(Cl)c1Cl)c1cccs1	7739985	ZABCHJYXSKQZGM-VOTSOKGWSA-N	283.179	4.951	30	40	CJEB	
Cc1cc(N/C=C2\C[C@H](C(C)(C)C)CCC2=O)ccc1F	33666633	QHVARNBMAXMERZ-YPDDLIOESA-N	289.394	4.845	30	40	CJEB	
Cc1coc(-c2cc(NCC(C)(C)CCC#N)ccc2C)n1	95429381	XABCRDPJZPFOSP-UHFFFAOYSA-N	297.402	4.700	30	40	CJEB	
CCCCCCCc1ccc(C(=O)c2ccccn2)cc1	100291825	MJQQTRUIJSYSPO-UHFFFAOYSA-N	281.399	4.826	30	40	CJEB	
Fc1cccc(-c2ccc(/C=N\c3ccccc3F)o2)c1	409013807	VVNRJNFTMPQRQD-JAIQZWGSSA-N	283.277	4.975	30	40	CJEB	
CC[C@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccccc1	1577864	DYVQSJVLMSWWDO-MOPGFXCFSA-N	276.379	4.853	30	40	CJEB	
COc1ccc(/C=C2\CCC/C(=C\c3ccco3)C2=O)cc1	4933490	RLCAXHXQSJKNAL-WSGPNKEYSA-N	294.350	4.508	30	40	CJEB	
CCCC[C@@H](CC)C/N=C\c1ccc(Cl)cc1	104064070	CPAOGDRPZVHEIC-KAECEXQPSA-N	251.801	4.975	30	40	CJEB	
Cc1ccc(/N=C/c2ccc(N3CCCCC3)cc2)cc1	169113921	ANHMYECDWIZWLA-HMMYKYKNSA-N	278.399	4.736	30	40	CJEB	
O=C1C(O)=Cc2cccc3ccc(-c4ccccc4)c1c23	14504307	ACJJXELQAJQSLK-UHFFFAOYSA-N	272.303	4.602	30	40	CJEB	endogenous,in-man
CCC(/C=C/c1ccccc1)=N\Nc1ccccc1	16942817	KARJIOPZHGAXLD-FSWMMFABSA-N	250.345	4.578	30	40	CJEB	
CCSC1=CC(=O)C[C@H](c2ccc(Cl)cc2)S1	26896909	HUBMCSIKWVLJLD-GFCCVEGCSA-N	284.833	4.682	30	40	CJEB	
CCCCCCCCOc1ccc(C(=O)O)cc1OCC	59055108	ZCRLKTXKYQHQTK-UHFFFAOYSA-N	294.391	4.523	30	40	CJEB	
CCCCCCCCC[C@@H](CCCCC)C(N)=O	105406103	BHCBHGKVETXJPB-OAHLLOKOSA-N	255.446	4.809	30	40	CJEB	
Cc1cc(/N=C/c2ccc(N3CCCC3)cc2C)ccc1F	408962563	ZENIAULSWPQTHJ-FYJGNVAPSA-N	296.389	4.793	30	40	CJEB	
N#C[C@@H](c1ccccc1)C12CC3CC(CC(C3)C1)C2	4931285	KLLAXBCEWFRMSH-UUMMVJRDSA-N	251.373	4.510	30	40	CJEB	
Fc1ccc(/N=C/C=C/Nc2ccc(F)cc2F)c(F)c1	14007826	LZUKBYXBVILTLB-JDVPEJHOSA-N	294.251	4.571	30	40	CJEB	
CCc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1	32118412	NMXQZOXEJCRWLQ-DHZHZOJOSA-N	270.759	4.799	30	40	CJEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1cc(Cl)ccc1C	95631725	FGCROLAOQPKJQZ-PBHICJAKSA-N	278.823	4.577	30	40	CJEB	
C=CC1(NC(=O)c2ccccc2)CCC(C(C)(C)C)CC1	1614470	CRPVCOSJOCCCHR-UHFFFAOYSA-N	285.431	4.578	30	40	CJEB	
N#Cc1cccc(Oc2ccnc3cc(Cl)ccc23)c1	13113264	OAYOFJPUOFVULC-UHFFFAOYSA-N	280.714	4.552	30	40	CJEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1c(C)cccc1C)C2	16527375	RQYVEQYHMWXSFR-DNVCBOLYSA-N	283.415	4.624	30	40	CJEB	
CCCn1c(C#N)cc(N)c1Oc1cc(C(C)C)ccc1C	225886663	OLQSKDKRLYEGHU-UHFFFAOYSA-N	297.402	4.576	30	40	CJEB	
C(=N/c1ccc2nc(-c3ccccc3)[nH]c2c1)\c1ccccc1	4579361	ZCTQQBJMUFGNEV-KGENOOAVSA-N	297.361	4.981	30	40	CJEB	
CCCOc1ccccc1/C=N/c1ccc(CC)cc1	6943313	RECYVWQVPCWZFD-XMHGGMMESA-N	267.372	4.788	30	40	CJEB	
C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2	13542857	MSEZLHAVPJYYIQ-VMXHOPILSA-N	272.432	4.908	30	40	CJEB	in-vitro
C=C(Br)CCc1ccc(C(F)(F)F)cc1	71795139	PCMAQLNOGFQDMN-UHFFFAOYSA-N	279.099	4.547	30	40	CJEB	
Cc1ccc(/C=C/C(=O)c2ccccc2Cl)s1	7718197	OYCAJCSUBNWSMY-CMDGGOBGSA-N	262.761	4.606	30	40	CJEB	
Cc1cccc(/N=C\c2cccn2-c2ccccc2)c1	408853316	NIZGCCXRKXOBJM-RGEXLXHISA-N	260.340	4.536	30	40	CJEB	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1cccs1	4322691	QCHFKTJHJVDSFF-GQCTYLIASA-N	283.179	4.951	30	40	CJEB	
CC[C@@H](C)Sc1cc(C)c(C#N)c2nc3ccccc3n12	12648609	OGWJUJOLQLIIFL-GFCCVEGCSA-N	295.411	4.558	30	40	CJEB	
CC(C)c1ccc(O)c(/N=C/c2cc(Cl)ccc2O)c1	95482082	NAKYYKPHKISQAX-GIJQJNRQSA-N	289.762	4.625	30	40	CJEB	
Cc1cc(C)c(/C=C2/Sc3ccccc3C2=O)cc1C	408718085	IKODNBIHDYFQEU-LICLKQGHSA-N	280.392	4.941	30	40	CJEB	
CC(C)(C)c1ccccc1N/C(S)=N\C1CCCC1	13794033	KFZCQMNYMHQNHK-UHFFFAOYSA-N	276.449	4.624	30	40	CJEB	
CCCCCC[C@@](C)(O)C#Cc1cccc(Cl)c1C	95631595	PHFYLVYWMHWDAG-QGZVFWFLSA-N	278.823	4.721	30	40	CJEB	
C=C1S/C(=N\c2ccccc2)[C@@]1(C)c1ccccc1	5677159	ZVVUAXXNMJQVMA-FXBHHXAOSA-N	265.381	4.935	30	40	CJEB	
Cc1ccc(N/C=C/C(=O)c2cc(C)ccc2C)c(C)c1	44844358	JNGXQBBKNSWWEP-MDZDMXLPSA-N	279.383	4.729	30	40	CJEB	
CCCCCCCCCCSCC(=O)NCCCC	100934658	SFDDVZQFZOHECY-UHFFFAOYSA-N	287.513	4.777	30	40	CJEB	
N#Cc1cc2c(nc1SCc1ccccc1)CCCCC2	495643	HZZGEVXBLCDNSA-UHFFFAOYSA-N	294.423	4.514	30	40	CJEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(C)cc1C)C2	4867035	NTBXSPZYQRNMEA-KXBFYZLASA-N	283.415	4.624	30	40	CJEB	
Cc1cc(/C=N/c2ccc(F)c(Cl)c2)cc(C)c1O	6202680	ZWAGWNKEWWTSIA-QGMBQPNBSA-N	277.726	4.552	30	40	CJEB	
C=CCOc1ccc(CNC(C)(C)CC(C)(C)C)cc1	6857388	ZMAPHIZRVONYBB-UHFFFAOYSA-N	275.436	4.556	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1C	32141941	IOKFXBGCSVXAOP-CMDGGOBGSA-N	288.749	4.992	30	40	CJEB	
C=C[C@](C)(O)c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C	95611854	FRKYJTPHVKEWOH-IBGZPJMESA-N	272.432	4.675	30	40	CJEB	
COc1ccc(Cl)cc1/C=N/c1ccc(C)c(C)c1	113853418	IZXMAGHJRIGDDV-VCHYOVAHSA-N	273.763	4.716	30	40	CJEB	
CCN(CC)c1ccc(/C=N/c2cc(C)ccc2C)c(O)c1	100008993	XDZQSTONOMEUCL-DEDYPNTBSA-N	296.414	4.606	30	40	CJEB	
C(=N/N(c1ccccc1)c1ccccc1)\c1ccsc1	409000907	YYZNVSHGPRGFOR-QGOAFFKASA-N	278.380	4.920	30	40	CJEB	
CC1=C[P@+](Cc2ccccc2)(c2ccccc2)CC1	73258316	LNKWNXIEHMJKPA-LJQANCHMSA-N	267.332	4.837	30	40	CJEB	
CCCCCCCNCc1c(F)cccc1Cl	102568303	VKCQDLWLKOCQNP-UHFFFAOYSA-N	257.780	4.539	30	40	CJEB	
CN(C)C(C)(C)C#CCC(c1ccccc1)c1ccccc1	1240243	ZZGNRQDFJUEJJV-UHFFFAOYSA-N	291.438	4.552	30	40	CJEB	
Cc1ccc(N/C(S)=N\CCC2=CCCCC2)cc1	13685285	UGJYLIFFGBUAKC-UHFFFAOYSA-N	274.433	4.583	30	40	CJEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(Cl)cc1C	95633416	VVSHFFQVUOBCAA-RHSMWYFYSA-N	278.823	4.577	30	40	CJEB	
Cc1cc(C(=O)/C=C/c2ccccc2)ccc1Cl	96887595	GTBKARZBYISFBK-JXMROGBWSA-N	256.732	4.545	30	40	CJEB	
Clc1ccc(N2CCS/C2=N\c2ccccc2)cc1	100529801	HYEDLGPQHPKFAU-ICFOKQHNSA-N	288.803	4.581	30	40	CJEB	
Cc1ccc(C)c(/N=C\c2ccc(N3CCCC3)cc2C)c1	408959694	DJEQMQKRSSSCJJ-STZFKDTASA-N	292.426	4.963	30	40	CJEB	
Cc1cccc(C)c1N/C=C/C(=O)c1ccc(Cl)cc1	32100124	JDBXPZDXLFRNGI-ZHACJKMWSA-N	285.774	4.765	30	40	CJEB	
CCCCCCCCNCc1ccc(OCC)cc1	100048969	JXWIBGTYPDSUFX-UHFFFAOYSA-N	263.425	4.535	30	40	CJEB	
Cc1c(Cl)cccc1C(=O)/C=C/c1ccccc1	575357888	AOQCEXAMBVSYAB-ZHACJKMWSA-N	256.732	4.545	30	40	CJEB	
O=C1C=Cc2cccc3ccc(-c4ccccc4)c1c23	4293347	GFMONBJSESZYCV-UHFFFAOYSA-N	256.304	4.716	30	40	CJEB	biogenic
CC1=C/C(=N\OC(=O)c2ccccc2Cl)CC(C)(C)C1	4567459	KXOHBJDREHFHCZ-LDADJPATSA-N	291.778	4.619	30	40	CJEB	
CC(=O)c1ccc(/N=C/c2cccc(Cl)c2Cl)cc1	96222	KAALUJNVLVNQGP-GIJQJNRQSA-N	292.165	4.947	30	40	CJEB	
CCCCCCCCNCc1ccc(Cl)cc1	59720106	IYVMGTNTIHLWPQ-UHFFFAOYSA-N	253.817	4.790	30	40	CJEB	
CCCCCOc1ccc(N=Cc2ccc(C#N)cc2)cc1	256091266	ASVZIFZWQYFSOS-UHFFFAOYSA-N	292.382	4.878	30	40	CJEB	
Cc1ccc([C@H](C)CC(=O)C=Cc2ccccc2)cc1	2049243831	KFISWBJQHQEPIA-MRXNPFEDSA-N	264.368	4.771	30	40	CJEB	
C=CCOc1ccc(CNc2ccc(Cl)cc2)cc1	6312993	SGRJQZOFSGKOFG-UHFFFAOYSA-N	273.763	4.517	30	40	CJEB	
CCCCCCCCCc1ccc([C@H](C)NN)cc1	199537357	FURKUXHPBPRXDP-HNNXBMFYSA-N	262.441	4.504	30	40	CJEB	
CCCCCCCc1ccc(C(=O)C(F)F)cc1	575242746	GVNPPWCLKHNKEU-UHFFFAOYSA-N	254.320	4.647	30	40	CJEB	
Cc1ccsc1/C=C\C(=O)c1ccc(OC(F)F)cc1	33803621	OIWMDULVNMJNGK-SREVYHEPSA-N	294.322	4.554	30	40	CJEB	
CCCCCCCCNC(=O)[C@@H](CC)CCCC	97941755	LXAXZDMBYCYMCO-HNNXBMFYSA-N	255.446	4.680	30	40	CJEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc2ccccc2c1	101654497	SZQUHVVZXLTZTH-XDHOZWIPSA-N	290.322	4.807	30	40	CJEB	
O=C1C=C(Nc2cccc(Cl)c2)CC2(CCCCC2)C1	6590252	IOIIWODHZDNZMV-UHFFFAOYSA-N	289.806	4.949	30	40	CJEB	
CCOc1ccc(/N=C\c2ccc3ccccc3c2O)cc1	32101557	QYHWPYDNIXASQO-MOSHPQCFSA-N	291.350	4.695	30	40	CJEB	
CC(C)c1ccc(-c2cc(C(C)(C)C)nc(N)c2C#N)cc1	33887560	XGSNYRBKAKCQAL-UHFFFAOYSA-N	293.414	4.623	30	40	CJEB	
CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(C(C)(C)C)cc1	95631473	ZQZCQQIIBPTQNB-KXBFYZLASA-N	272.432	4.523	30	40	CJEB	
C=CCCC(=O)c1cccc(-c2ccccc2)c1C	575358552	RJRSWOCSRMLBLS-UHFFFAOYSA-N	250.341	4.811	30	40	CJEB	
CCOc1ccc(/C=N/c2cccc(C)c2C)cc1OCC	6964202	SDPOPOMVVCYAPS-DEDYPNTBSA-N	297.398	4.851	30	40	CJEB	
CCc1ccc([C@@H](C)/N=C(/S)NC2CCCCC2)cc1	13931084	UDOGOWDHYLQKJK-CYBMUJFWSA-N	290.476	4.518	30	40	CJEB	
CCc1ccccc1N/C=C/C(=O)c1cc(C)ccc1C	44844333	PPQBBZQOWHSSIS-VAWYXSNFSA-N	279.383	4.674	30	40	CJEB	
Cc1ccc(C(=O)/C=C/c2sc(Cl)nc2Cl)cc1	80325331	ZYQYFOZHTSYYKM-VOTSOKGWSA-N	298.194	4.654	30	40	CJEB	
CCCCCCCCCCCCCCN1CCNC[C@@H]1C	100413406	XBXLFIBQAPFGIR-IBGZPJMESA-N	296.543	4.981	30	40	CJEB	
Fc1ccccc1C=Nc1ccc(Cl)cc1Cl	257345125	LFHAZAKDSZNMIF-UHFFFAOYSA-N	268.118	4.883	30	40	CJEB	
N#C[C@@H](Sc1ccccn1)c1ccc(Cl)cc1Cl	1401869	IMOARBXBRGEBHD-GFCCVEGCSA-N	295.194	4.745	30	40	CJEB	
Cc1cccc(-c2cc(C)c(C#N)c3nc4ccccc4n23)c1	3282519	OXANCQIRPXSDBU-UHFFFAOYSA-N	297.361	4.643	30	40	CJEB	
CSC1=C(c2ccc(C)cc2)/C(=N\C(C)(C)C)C1	103990835	BNWDCZFFECSYRH-LGMDPLHJSA-N	259.418	4.712	30	40	CJEB	
Cc1cc(/C=N/Cc2ccccc2)c(C)n1-c1ccccc1	408780641	GXFWXQMCVLWRQX-RCCKNPSSSA-N	288.394	4.713	30	40	CJEB	
Cc1cc(/C=N/c2ccc(C(C)C)cc2)c(C)n1C	408782102	HKPZAHQSBKKHHC-WOJGMQOQSA-N	254.377	4.516	30	40	CJEB	
CCCOc1cccc(/C=N\c2ccc(OCC)cc2)c1	409215862	FXGHDYADIMMZDJ-RGEXLXHISA-N	283.371	4.625	30	40	CJEB	
C=CCOc1ccc(/C=N/c2ccc(CC)cc2)cc1OC	8084776	MMRYOEBMBFWABG-XSFVSMFZSA-N	295.382	4.573	30	40	CJEB	
O=C1CCCC/C1=C/c1ccc(Cl)c(Cl)c1	31829798	FLTPMKGSZHZVQN-YFHOEESVSA-N	255.144	4.520	30	40	CJEB	
C/C(Nc1ccc(C)cc1C)=C1/Sc2ccccc2C1=O	100094122	AURDKSAVWYOVOS-AQTBWJFISA-N	295.407	4.935	30	40	CJEB	
CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103525279	DHVISCLQILVWLM-UHFFFAOYSA-N	276.142	4.645	30	40	CJEB	
O=[N+]([O-])c1cc(/N=C/c2ccccc2Cl)ccc1Cl	515252	IWHCGSJSVCYDOX-LZYBPNLTSA-N	295.125	4.652	30	40	CJEB	
CC(C)(C)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1	15554016	CAJFLRRHPKSFMK-KPKJPENVSA-N	289.378	4.752	30	40	CJEB	
N#Cc1cc(/C=C/c2ccccc2)c(N=[N+]=[N-])cc1C#N	66089269	PEAMWAMVIAHZKX-VOTSOKGWSA-N	271.283	4.542	30	40	CJEB	
C[C@H]1CC(=O)C=C(Nc2ccc(Nc3ccccc3)cc2)C1	5211408	PUXBZAFAXKOXJO-CQSZACIVSA-N	292.382	4.725	30	40	CJEB	
CC1(C)/C(=N\N=C2/[C@H]3CC[C@H](C3)C2(C)C)[C@@H]2CC[C@H]1C2	17748855	XQRJPTRQKQARPX-WFLLOGKASA-N	272.436	4.696	30	40	CJEB	
CC/C(=N\Nc1ccc2ccccc2n1)c1ccc(F)cc1	20986112	GFWGCENRKPZUJY-LTGZKZEYSA-N	293.345	4.600	30	40	CJEB	
CCCCN1c2cc(F)c(C#N)cc2[C@H](C)CC1(C)C	260722773	SMOXJKXYZLQFID-GFCCVEGCSA-N	274.383	4.590	30	40	CJEB	
C=C(C/C(=C/[S@](C)=O)c1ccccc1)c1ccccc1	16953991	OBYGVJXQUSORIV-BKHFDQEPSA-N	282.408	4.510	30	40	CJEB	
O=C(/C=C\c1ccc(Cl)cc1)c1ccc(Cl)s1	17222013	NIHJQGCDODCOQA-UTCJRWHESA-N	283.179	4.951	30	40	CJEB	
N#Cc1c(N)sc(-c2ccccc2)c1-c1ccccc1	32270168	VYFODMBLWWGUOU-UHFFFAOYSA-N	276.364	4.536	30	40	CJEB	
CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(C(C)(C)C)cc1	95631472	ZQZCQQIIBPTQNB-BEFAXECRSA-N	272.432	4.523	30	40	CJEB	
CCCCSCCS[C@H]1CCCCCC/C1=N\O	5713285	PFAXDXMDYWZDGM-MRPLLJTBSA-N	289.510	4.806	30	40	CJEB	
Cc1ccc(/C=C2\C/C(=C\c3ccc(C)cc3)C2=O)cc1	17104771	VKMTXHNTBYCLAE-GDAWTGGTSA-N	274.363	4.743	30	40	CJEB	
CCCCCCCNc1ccc([N+](=O)[O-])c2cccnc12	100527878	XFRCGRLYXBUVLG-UHFFFAOYSA-N	287.363	4.525	30	40	CJEB