smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C/[S+]=c1\ssc2c1-c1ccc(C)cc1NC2(C)C	3880377	OQWYUHXGXAUWIV-UHFFFAOYSA-N	294.490	4.690	30	50	CJEA	
CCN1C=C/C(=C/C=Nc2ccccc2)c2ccccc21	367808792	QCOTZKGIQOBWFU-WFBSYHHCSA-N	274.367	4.826	30	50	CJEA	
CCCCCCCCCC(=O)N1CCCC[C@@H]1C	94781545	QJVGAXNBNSHLSE-HNNXBMFYSA-N	253.430	4.528	30	50	CJEA	
CC[C@@H](c1ccc(OC)cc1)[C@H](C#N)c1ccc(OC)cc1	71772905	JHXQMIVRDWRWDV-RBUKOAKNSA-N	295.382	4.505	30	50	CJEA	
FC(F)(F)c1ccccc1N/C(S)=N\c1ccccc1	5091977	JIZUXXRVVOIGHL-UHFFFAOYSA-N	296.317	4.735	30	50	CJEA	
CCN(CC)/C(=C\C(=O)c1ccc(C)cc1)c1ccccc1	4957504	IGOXBCRNDXAXAQ-CYVLTUHYSA-N	293.410	4.561	30	50	CJEA	
CCCCCCCCCOc1ccc([N+](=O)[O-])cc1	2168729	JLSCIQUWVGKSDH-UHFFFAOYSA-N	265.353	4.724	30	50	CJEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)CN	199386112	NTZGVZKEAIALQE-IAOULYHDSA-N	269.473	4.563	30	50	CJEA	
O=C(/C=C/c1c(Cl)cccc1Cl)c1ccccc1	5278599	DBXDWKVTMRWZDM-MDZDMXLPSA-N	277.150	4.890	30	50	CJEA	
CCN1/C(=C/C=Nc2ccccc2)Sc2ccccc21	334157170	QKBQYYCINFPLRE-SOMKSJPXSA-N	280.396	4.863	30	50	CJEA	
CC(C)C1=CC(=Nc2ccccc2)C=C(C(C)C)C1=O	4766789	FVQIWZLKXDJZQR-UHFFFAOYSA-N	267.372	4.507	30	50	CJEA	
CCCCOc1ccc(/C=N/c2ccc(N(C)C)cc2)cc1	5567862	YSMZSIWXSNTHFB-HMMYKYKNSA-N	296.414	4.682	30	50	CJEA	
CCCCCCCCC[C@@H](C(=O)OCC)N1CCCCC1	97973049	VNYWQBIQLDQNRS-KRWDZBQOSA-N	297.483	4.545	30	50	CJEA	
CC(C)CO/N=C/CCc1ccc(-c2ccccc2)cc1	1875356816	SPJWGHGLZGZVEE-XSFVSMFZSA-N	281.399	4.945	30	50	CJEA	
Cc1cc(C)c(C#N)c(Nc2ccc(Cl)c(Cl)c2)n1	106908	JFJUMVBNORIYGA-UHFFFAOYSA-N	292.169	4.621	30	50	CJEA	
COc1ccc([S+](c2ccccc2)c2ccccc2)cc1	5018284	CVBASHMCALKFME-UHFFFAOYSA-N	293.411	4.791	30	50	CJEA	
C/C(CCc1oc2ccccc2c1-c1ccc(C)o1)=N\O	100313082	GJFMVXPJVLELAJ-WOJGMQOQSA-N	283.327	4.784	30	50	CJEA	
CCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1	4011720	GGOYJPNYLCAKIL-LFYBBSHMSA-N	286.758	4.635	30	50	CJEA	
N#Cc1c(Cl)cccc1[C@H](C#N)c1ccc(Cl)cc1	169442	VMQWGOLBETUUNR-CYBMUJFWSA-N	287.149	4.521	30	50	CJEA	
CCCCCCCCC(O)=Nc1cc(O)cc(OC)c1	328591575	RTGYYEHLNFUANU-UHFFFAOYSA-N	279.380	4.739	30	50	CJEA	
N#Cc1c(Cl)cccc1[C@@H](C#N)c1ccc(Cl)cc1	169440	VMQWGOLBETUUNR-ZDUSSCGKSA-N	287.149	4.521	30	50	CJEA	
O/C(=N\c1ccc(Cl)c(Cl)c1)Nc1ccccc1	3098844	QQYLEGFGULSHPX-UHFFFAOYSA-N	281.142	4.651	30	50	CJEA	in-vitro
O=C1/C(=C\c2ccccc2)CC/C1=C\c1ccccc1	18069289	CVTOCKKPVXJIJK-SIJTWYJSSA-N	260.336	4.517	30	50	CJEA	
C=C[C@@H]1C[C@H]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	257347814	VHHRQFQTXAZYFB-SVEVEQSESA-N	293.410	4.507	30	50	CJEA	
O=C(/C=C/Nc1cc(Cl)cc(Cl)c1)c1ccccc1	449493	ZPJKPZZNTLKKLM-VOTSOKGWSA-N	292.165	4.802	30	50	CJEA	
C=C(C)CN(CC)c1cc(C)c2ccc(Cl)cc2n1	5005655	CKJAFPOTFNJHGV-UHFFFAOYSA-N	274.795	4.599	30	50	CJEA	
CN1C(=CC=Nc2ccccc2)C(C)(C)c2ccccc21	1857524485	CUWPYPZFLVWSCO-UHFFFAOYSA-N	276.383	4.700	30	50	CJEA	
C=CCC1(C(=O)N[C@@H](C)c2cccc3ccccc23)CCC1	170610903	JXXHBHNTBWUDMH-HNNXBMFYSA-N	293.410	4.763	30	50	CJEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccccc1C	2994076	NSBGZGTYEMJDOS-NTCAYCPXSA-N	265.356	4.502	30	50	CJEA	
CCc1ccc(C(=O)/C=C/Nc2ccc(C)c(C)c2)cc1	475097	OUWIWLPZTVQEKE-VAWYXSNFSA-N	279.383	4.674	30	50	CJEA	
CCCCCCCCCCOc1cccc(C(=O)OC)c1	2166339	YMRDFGZGYLPGPW-UHFFFAOYSA-N	292.419	4.993	30	50	CJEA	
CCCCCCCN[C@H](CCCCCCC)C(=O)OCC	97973044	TWYLFNNKJXPKML-QGZVFWFLSA-N	299.499	4.839	30	50	CJEA	
Cc1ccc(/C=C2/C[C@@H](C)C/C(=C\c3ccc(C)o3)C2=O)o1	245237982	AVRFUDRRRAJRSX-XBFDZUGGSA-N	296.366	4.955	30	50	CJEA	
CCCCCCCCCCNC(=O)NC1CCCCC1	14880861	LPXYBLIRYGCMPQ-UHFFFAOYSA-N	282.472	4.759	30	50	CJEA	in-vivo
CN(C)c1ccc(C=Nc2cc(Cl)ccc2Cl)cc1	254499017	WPONCOUMKNSQJX-UHFFFAOYSA-N	293.197	4.810	30	50	CJEA	
C=CCNC(=S)Nc1ccc(/N=N/c2ccccc2)cc1	18010408	UNRJUZGYVWZSER-FMQUCBEESA-N	296.399	4.574	30	50	CJEA	
Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1	28951701	YYTHPXHGWSAKIZ-UHFFFAOYSA-N	291.807	4.805	30	50	CJEA	in-vitro
CCCCCCCCCCCN1C[C@H](C)O[C@@H](C)C1	196812537	LVHAEMOCOJOUOD-IRXDYDNUSA-N	269.473	4.626	30	50	CJEA	
COc1ccc(C)cc1/N=C/c1c(O)ccc2ccccc12	2143378	GFAPLECURNQCPS-UDWIEESQSA-N	291.350	4.613	30	50	CJEA	
N#CN=C(SCc1ccccc1)SCc1ccccc1	339104	PSJVCHKLFXZCFQ-UHFFFAOYSA-N	298.436	4.690	30	50	CJEA	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1	4792605	QWYKPZUFPSREFT-VQHVLOKHSA-N	277.150	4.890	30	50	CJEA	
CCCCSc1nc(C)cc(-c2ccccc2)c1C#N	1806453	MDVFAHFYQYPLLC-UHFFFAOYSA-N	282.412	4.821	30	50	CJEA	
C/C(=N/Nc1ccccc1)c1ccc2ccccc2c1	4050894	FMLSEYCZCCRUHX-RGEXLXHISA-N	260.340	4.676	30	50	CJEA	
CCCCCCCCCC(=O)Nc1cc(C)ccc1O	100720190	WTQBXMMDNOCPHB-UHFFFAOYSA-N	277.408	4.780	30	50	CJEA	
C/C(=N\c1ccccc1C(F)(F)F)c1cccs1	163306	JWFZCCROOBNXPL-RQZCQDPDSA-N	269.291	4.908	30	50	CJEA	
ON=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	257357717	PNMGPRJUKKTPSV-UHFFFAOYSA-N	293.364	4.762	30	50	CJEA	
CCc1cccc(CC)c1/N=C/c1ccc(N(C)C)cc1	2166457	JOCGSZSAPXMUMX-XSFVSMFZSA-N	280.415	4.628	30	50	CJEA	
CCN1C(C)=C(C)S/C1=C\C=Nc1ccccc1	334157902	MHZFUYIJOTUCTJ-YZGCOQPUSA-N	258.390	4.550	30	50	CJEA	
C=C(C)CC[C@@H]1[C@@H](C)CCC2=CC(=O)[C@@H](C)C[C@]21C	71786252	CMYZHIDBOBLSRS-KJGCVMFHSA-N	260.421	4.930	30	50	CJEA	
C=CCc1ccc(O)c(-c2ccc(OC)c(CC=C)c2)c1	1566147	OQFHJKZVOALSPV-UHFFFAOYSA-N	280.367	4.525	30	50	CJEA	biogenic,in-vivo
c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1	4421403	GCCZGDQMRHSGRW-UHFFFAOYSA-N	276.384	4.839	30	50	CJEA	
O=C(/C=C\Nc1ccccc1)c1ccc(Cl)c(Cl)c1	2325809540	HHVCTXXQQXIFRV-HJWRWDBZSA-N	292.165	4.802	30	50	CJEA	
C=CCN(CC=C)CCCOc1cc(C(C)C)ccc1C	2838756	VOQPQYLOCCCGGT-UHFFFAOYSA-N	287.447	4.561	30	50	CJEA	
CCCCCCCC[C@H]1OC[C@@H](c2ccccc2)O1	3075526	OBYOJWLRYUVNMX-IRXDYDNUSA-N	262.393	4.851	30	50	CJEA	
CCCCCCCn1c2c(c(=N)c3ccccc31)CCC2	17545157	HUZQBXSOUPNPEM-UHFFFAOYSA-N	282.431	4.580	30	50	CJEA	
CC1(C)CC(=O)C=C(Nc2cccc3ccccc23)C1	297230	ZVYMYGQWWCCFNZ-UHFFFAOYSA-N	265.356	4.525	30	50	CJEA	
O=C(/C=C/c1ccc(-c2ccccc2)o1)c1ccc(F)cc1	4076124	CBJPCINXIHKSEP-ZRDIBKRKSA-N	292.309	4.982	30	50	CJEA	
CCCCCCCCCCCCC[C@@H](O)CC(=O)O	32838984	CBWALJHXHCJYTE-OAHLLOKOSA-N	272.429	4.523	30	50	CJEA	endogenous,in-man
CCCCCCCCCCOc1ccc(O)cc1	1951038	NWHKQJPPILAVDT-UHFFFAOYSA-N	250.382	4.912	30	50	CJEA	biogenic
CCCCCCCCCC(=O)Nc1cccc(C(C)=O)c1	3153385	XSKJYCZOGLZLCP-UHFFFAOYSA-N	289.419	4.968	30	50	CJEA	
FC(F)(F)[S+]1c2ccccc2Sc2ccccc21	202331585	NYXSKYPKEWYAPK-UHFFFAOYSA-N	285.335	4.707	30	50	CJEA	
C=C(C)C[C@@]1(c2ccccc2)C(=S)N(C)c2ccccc21	252478599	AQDKHHRWGNSZBH-IBGZPJMESA-N	293.435	4.716	30	50	CJEA	
Cc1nc(Oc2ccc(Cl)cc2)c(C#N)c(C)c1Cl	6668341	VGQTXJCYUVHLPD-UHFFFAOYSA-N	293.153	4.669	30	50	CJEA	
CC(C)=NOC(=O)Nc1cc(Cl)c(Cl)cc1Cl	4774900	OMAGPLFKESWKKE-UHFFFAOYSA-N	295.553	4.591	30	50	CJEA	
N#C[C@H](c1ccccc1)c1ccc(Cl)cc1Cl	39338605	BRGPYEDGSZOVPI-CYBMUJFWSA-N	262.139	4.649	30	50	CJEA	
CC1(C)CC(=O)C(Cl)=C(Nc2ccc(Cl)cc2)C1	5177988	DUSWGKJZQLSIEY-UHFFFAOYSA-N	284.186	4.591	30	50	CJEA	
C=C(C)Cn1c(-c2ccc(Cl)cc2)nc2ccccc21	615634	ZGJSOZGUDBHFGN-UHFFFAOYSA-N	282.774	4.933	30	50	CJEA	
O=C1/C(=C\c2ccco2)[C@@H](c2ccccc2)c2ccccc21	5279851	IULHXHKALOHGAC-LJLZWOEMSA-N	286.330	4.691	30	50	CJEA	
COc1ccc(C(=O)/C=C(\C)Nc2cccc(C)c2C)cc1	4819156	MAEVJOMTACABLR-WYMLVPIESA-N	295.382	4.511	30	50	CJEA	
Cc1sc(N/N=C/c2ccccc2)nc1-c1ccccc1	5061122	NVDLXIYZBLKIIE-LDADJPATSA-N	293.395	4.565	30	50	CJEA	
CSc1ccc(-c2ccc(C#N)c(Cl)c2)cc1	85476962	BHUUFGGLULTLCT-UHFFFAOYSA-N	259.761	4.601	30	50	CJEA	in-vitro
COc1cc(Cl)ccc1-c1ccc(C#N)c(Cl)c1	85476958	AZFXYDIFIMKSMW-UHFFFAOYSA-N	278.138	4.541	30	50	CJEA	in-vitro
C=C(C)[C@@H]1CC=C(CN2CCCC[C@H]2c2cccnc2)CC1	584904354	ZUJWWPBMPOZWGP-QUCCMNQESA-N	296.458	4.911	30	50	CJEA	
CCCCc1ccc(/N=C/c2ccc(OC)cc2)cc1	2013121	FEIWNULTQYHCDN-XMHGGMMESA-N	267.372	4.788	30	50	CJEA	in-vitro
C=C(C)[C@@H]1Cc2c(C)nn(-c3cccc4ccccc34)c2C1	2288410	XNCRZJXBGHVVST-MRXNPFEDSA-N	288.394	4.625	30	50	CJEA	
Cc1ccc(-c2cs/c(=N\N=C3CCC(C)CC3)[nH]2)cc1	27529339	HXLYCLSIOLZRGB-UHFFFAOYSA-N	299.443	4.518	30	50	CJEA	
C=C1OC(=O)O[C@]1(C)CCC1=C(C)CCCC1(C)C	81465	POAYAXYAHFPDJA-MRXNPFEDSA-N	264.365	4.732	30	50	CJEA	
C[C@]12CCC[C@@H]1[C@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1CC2	256766027	MSEZLHAVPJYYIQ-NNIGNNQHSA-N	272.432	4.908	30	50	CJEA	in-vitro
N#Cc1ccc(Sc2c(Cl)cccc2Cl)c(N)c1	167359	FISQHGPGQXANAC-UHFFFAOYSA-N	295.194	4.598	30	50	CJEA	
C=C(C1CC1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1	392693	JYYQKYZZJWMTRK-UHFFFAOYSA-N	297.785	4.911	30	50	CJEA	
O=C(/C=C/Nc1cccc(Cl)c1Cl)c1ccccc1	449665	XGKYUPCIFJPQSM-MDZDMXLPSA-N	292.165	4.802	30	50	CJEA	
FC(F)(F)c1cccc(N/N=C(\Cl)c2ccccc2)c1	71772773	AUOQDJYTOOKJCN-MOSHPQCFSA-N	298.695	4.718	30	50	CJEA	
CC[C@@H](c1ccc(OC)cc1)[C@@H](C#N)c1ccc(OC)cc1	71772903	JHXQMIVRDWRWDV-OALUTQOASA-N	295.382	4.505	30	50	CJEA	
C=CCCCCCCCCC(=O)Oc1ccc(O)cc1	4787807	DZUMEPLOVYZJBZ-UHFFFAOYSA-N	276.376	4.604	30	50	CJEA	
O=C1/C(=C/c2ccccc2)CC/C1=C\c1ccccc1	5888122	CVTOCKKPVXJIJK-HBKJEHTGSA-N	260.336	4.517	30	50	CJEA	biogenic
CC(C)/N=C(/S)Nc1ccc(Oc2ccccc2)cc1	13483315	PSYFOZVQBZZFJT-UHFFFAOYSA-N	286.400	4.585	30	50	CJEA	
CC(C)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1	4775442	RHCZGQPKVIERAD-DHZHZOJOSA-N	295.338	4.614	30	50	CJEA	
N#C[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1	35287407	IAMXKCOKAQTPBM-LBPRGKRZSA-N	262.139	4.649	30	50	CJEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(C)cc1	2994079	FVPQEDWDZXKLLZ-NTCAYCPXSA-N	265.356	4.502	30	50	CJEA	
O=C(/C=C/c1ccccc1)/C=C/c1ccc(Cl)cc1	2143162	PZAALISHZLYIHV-QHKWOANTSA-N	268.743	4.636	30	50	CJEA	
Oc1ccccc1/C=N/C1c2ccccc2-c2ccccc21	2546494	KOQVADMPNVOTRF-FYJGNVAPSA-N	285.346	4.581	30	50	CJEA	
Cc1ccc(C(=O)/C=C\c2ccc(N(C)C)cc2Cl)cc1	19879556	SNFZTTXFAAJHGE-LUAWRHEFSA-N	299.801	4.611	30	50	CJEA	
CCCCCCCCCCCCSCCOCCO	17654099	BXSSNHYHHLFNAV-UHFFFAOYSA-N	290.513	4.649	30	50	CJEA	in-man
CCCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1	238808931	FURZYCFZFBYJBT-JCNLHEQBSA-N	255.405	5.412	30	50	CJEA	in-vitro
CSc1ccc(N=C/C=C/c2ccccc2)cc1	254368963	NOPRFMXZPWEAIX-DZVXKPJGSA-N	253.370	4.824	30	50	CJEA	
C=CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC=C	2243154	QDSCCIAFMBNMKQ-UHFFFAOYSA-N	282.174	4.680	30	50	CJEA	
Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1	5018304	JTOWCKDEJVXWAR-UHFFFAOYSA-N	281.375	4.921	30	50	CJEA	
Cc1cccc(C(=O)C[C@H](C#N)c2ccc(Cl)cc2)c1	1397634	GDGAJBJSALLTHE-OAHLLOKOSA-N	283.758	4.529	30	50	CJEA	
CC1(C)OB(/C2=C/CCCCCCCC2)OC1(C)C	169983670	BCSZSPOBGAWPHE-WYMLVPIESA-N	264.218	4.679	30	50	CJEA	
Clc1ccc(/N=C/c2cccc3ccccc23)nc1	101671374	OGIFGOGMUBLDEI-VCHYOVAHSA-N	266.731	4.639	30	50	CJEA	
C=CC[C@]1(Cc2ccccc2)C(C)=NN=C1c1ccccc1	45071049	RNJULHSAYTYWLI-FQEVSTJZSA-N	288.394	4.670	30	50	CJEA	
C=CCn1c(-c2ccccc2Cl)nc2ccccc21	617637	FRUOSOYTSAZVBJ-UHFFFAOYSA-N	268.747	4.543	30	50	CJEA	
C=C[C@H]1C[C@H]2C=C[C@@]1(/C=C/Oc1ccc(OC)cc1)CC2	104306657	FFUDZHOAUBWKKI-PKPPYMIZSA-N	282.383	4.746	30	50	CJEA	
CC(C)[Si](C#CBr)(C(C)C)C(C)C	169981153	HNNUBQWDWJNURV-UHFFFAOYSA-N	261.279	4.560	30	50	CJEA	in-vitro
N#Cc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1	405021	HVLSZBYUJAGGLM-UHFFFAOYSA-N	271.319	4.598	30	50	CJEA	
Cc1cc(C)c(C(=O)/C=C/c2ccccc2)c(C)c1	4783246	FLJAEHNSTVEODG-MDZDMXLPSA-N	250.341	4.508	30	50	CJEA	
CCOc1ccc(/N=C(/C)Nc2ccc(OCC)cc2)cc1	17921108	QXDAEKSDNVPFJG-UHFFFAOYSA-N	298.386	4.646	30	50	CJEA	in-man
C=CCSc1ncnc2scc(-c3ccc(C)cc3)c12	1911870	ZBSATRKHKGINSA-UHFFFAOYSA-N	298.436	4.945	30	50	CJEA	
C/C(=C\C(=O)c1ccccc1)Nc1cccc(Cl)c1	6492606	QPSYHUAZBKXCDZ-ZRDIBKRKSA-N	271.747	4.539	30	50	CJEA	
CCOc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1	4773263	XWVJFNKPFLRFSU-FMIVXFBMSA-N	286.758	4.635	30	50	CJEA	
CC(C)(C)c1ccc(Oc2cc(C#N)cc(C#N)c2)cc1	304881	XNXWKEJASPIZRQ-UHFFFAOYSA-N	276.339	4.520	30	50	CJEA	
N#CCSc1nc(-c2ccccc2)c(-c2ccccc2)o1	2816176	ZOZICYXUUKNNRM-UHFFFAOYSA-N	292.363	4.624	30	50	CJEA	
COc1ccccc1/N=C(/OCc1ccccc1)C(C)(C)C	5283857	YKOXFLUSTTUWNI-CZIZESTLSA-N	297.398	4.988	30	50	CJEA	
Cc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)s1	95773	GSNRWLTYRBZRIE-RQZCQDPDSA-N	286.425	4.619	30	50	CJEA	
CC(C)(C)c1cc(SCCC#N)cc(C(C)(C)C)c1O	2496527	HLDQQTBGHVRSMB-UHFFFAOYSA-N	291.460	4.993	30	50	CJEA	
C=C[C@@H](CCCCCCCC)n1nnc2ccccc21	106888444	WJLVTZJERSNETJ-HNNXBMFYSA-N	271.408	4.909	30	50	CJEA	
N#C[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	4825320	MUIYVHDFAMWHHP-ZDUSSCGKSA-N	276.166	4.843	30	50	CJEA	
Oc1ccccc1/C=N/c1cc(C(F)(F)F)ccc1Cl	16918414	MSGXOCFNGVTWKL-UFWORHAWSA-N	299.679	4.815	30	50	CJEA	
CCN1C(C)=C(C)S/C1=C/C=Nc1ccccc1	334157901	MHZFUYIJOTUCTJ-FEWYVSLTSA-N	258.390	4.550	30	50	CJEA	
N#Cc1c(-c2ccco2)cc(-c2ccccc2)[nH]c1=S	196721	SHUWNFNPEVVBBH-UHFFFAOYSA-N	278.336	4.543	30	50	CJEA	
CCCCC#Cc1cccc(NC(=O)c2cccs2)c1	4092921	IRMOPTALZIRKKZ-UHFFFAOYSA-N	283.396	4.542	30	50	CJEA	
Cc1c(C(=O)/C=C/c2cccs2)oc2ccc(F)cc12	4185150	UWFVQQDZCDAGAY-AATRIKPKSA-N	286.327	4.838	30	50	CJEA	
O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(Cl)cc2)c1	293534	HAPTVQCSVZNXJI-LZYBPNLTSA-N	295.125	4.652	30	50	CJEA	
O=[N+]([O-])c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	4794899	IBWUQAWUXVCSJN-LZYBPNLTSA-N	295.125	4.652	30	50	CJEA	
C=C(C)C(=O)OCc1c2ccccc2cc2ccccc12	2568170	MJYSISMEPNOHEG-UHFFFAOYSA-N	276.335	4.612	30	50	CJEA	in-vitro
C[C@@]1(c2ccccc2)[C@H]2CC[C@H]2[C@@]2(c3ccccc3)O[C@]12C	104280430	CCEQRZRYGWSJGQ-SRHPJPHMSA-N	290.406	4.669	30	50	CJEA	
CC(/C=C/C(=O)c1ccc(C)cc1)=C\c1ccccc1	1020188	ODWQOKIGAHWYFY-BMCDEEFISA-N	262.352	4.837	30	50	CJEA	
CCCCCCCCn1c2c(c(=N)c3ccccc31)CCC2	17545153	ARMSHPQLBWTDEC-UHFFFAOYSA-N	296.458	4.970	30	50	CJEA	
CC(C)(C)c1ccc(OCCCCCCS)cc1	3876719	BYUJAHSCHQYNKL-UHFFFAOYSA-N	266.450	4.853	30	50	CJEA	
Clc1ccc(/C=N/c2ccccc2)cc1Cl	2171301	XBJFNRAUKOYRSB-CXUHLZMHSA-N	250.128	4.744	30	50	CJEA	
Cc1cc(/N=C/c2cccs2)ccc1Br	17060833	NVZSWVAUTFMQOV-RIYZIHGNSA-N	280.190	4.570	30	50	CJEA	
Cc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N	4051432	NIDKWQCWYHXIIM-UHFFFAOYSA-N	296.679	4.601	30	50	CJEA	
CCCCCCCCCCCCC[C@H](O)CC(=O)OC	8436862	YBTWUESFQWFDMR-INIZCTEOSA-N	286.456	4.612	30	50	CJEA	biogenic,in-vitro
O/C(=N\c1cccc(Cl)c1)Nc1ccccc1C1CC1	2838078	DFYHRGXYRHJMES-UHFFFAOYSA-N	286.762	4.875	30	50	CJEA	
CCN(CC)c1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1	5194505	GOHYMFVFZLTJER-XNTDXEJSSA-N	293.410	4.737	30	50	CJEA	
CCCCCCCCCCCCCCNCCCN	100056474	SSSZZOVUXFLWCQ-UHFFFAOYSA-N	270.505	4.626	30	50	CJEA	
O=C1/C(=C\c2ccco2)[C@H](c2ccccc2)c2ccccc21	5279748	IULHXHKALOHGAC-CWDSQJGSSA-N	286.330	4.691	30	50	CJEA	
C=C1OC(=O)O[C@@]1(C)CCC1=C(C)CCCC1(C)C	81462	POAYAXYAHFPDJA-INIZCTEOSA-N	264.365	4.732	30	50	CJEA	
CN(C)c1ccc(/C=N/c2cccc3ccccc23)cc1	121129	OKDGQUVTVPIUFC-XSFVSMFZSA-N	274.367	4.656	30	50	CJEA	
C[C@@]1(c2ccccc2)[C@H]2CC[C@@H]2[C@@]2(c3ccccc3)O[C@]12C	101137811	CCEQRZRYGWSJGQ-WRTQPQOASA-N	290.406	4.669	30	50	CJEA	
CCCCCCCCCCNC(=O)c1ccccc1F	3190662	SKMAAOXQTGGZJX-UHFFFAOYSA-N	279.399	4.696	30	50	CJEA	
CC(=O)/C=C1/SC=C(c2ccccc2)N1c1ccccc1	32609512	RMSPCJAJCDESRN-LDADJPATSA-N	293.391	4.669	30	50	CJEA	
C(=N/Cc1ccccc1)\c1ccc(-c2ccccc2)cc1	95851260	MBJGFVKTDXQEPJ-LTGZKZEYSA-N	271.363	4.973	30	50	CJEA	
COc1ccc(/C=C/C(=O)/C=C/C=C\c2ccccc2)cc1	5639886	KBNIZXFFJWWJME-VCNSXKAMSA-N	290.362	4.547	30	50	CJEA	
CCN1/C(=C\C=Nc2ccccc2)Sc2ccccc21	334157169	QKBQYYCINFPLRE-KUHOPJCQSA-N	280.396	4.863	30	50	CJEA	
Cc1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O	3162059	PPCMXWAVIIIOQZ-CAOOACKPSA-N	280.154	4.758	30	50	CJEA	
Cc1ccc(Cl)c(-c2ccc(C#N)c(Cl)c2)c1	85476887	UTTJFFKVJIFHDH-UHFFFAOYSA-N	262.139	4.841	30	50	CJEA	in-vitro
Cc1ccc(N/N=C/C2=C(Cl)c3ccccc3CC2)cc1	4060532	KUNOYJCCDNMPPM-UDWIEESQSA-N	296.801	4.989	30	50	CJEA	
ClC(=C\Nc1ccccc1)/C=N/c1ccccc1	2524483	RUZFGJKXFPPZJN-APKIYPECSA-N	256.736	4.581	30	50	CJEA	
Cc1cc([S@+](CF)c2ccccc2)c(C)c(C)c1C	138248557	DWHKSVIBOKNYOK-IBGZPJMESA-N	275.412	4.884	30	50	CJEA	
CC1(C)OB([C@@H]2C[C@H]2c2cccc3ccccc23)OC1(C)C	306998555	YIBKTSKVRUUIGK-DLBZAZTESA-N	294.203	4.790	30	50	CJEA	
CC(C)c1cc(Br)cc(C(C)C)c1C#N	67802555	YPULLLUAICWTFT-UHFFFAOYSA-N	266.182	4.568	30	50	CJEA	
CCCCCCCC[C@H](CCCCCC)S(=O)(=O)O	101016382	UYWYWACQBNPRAJ-HNNXBMFYSA-N	292.485	4.964	30	50	CJEA	
CCCCCCCOC(=O)Nc1ccc(Cl)cc1	2161967	KBTOSDXGWIFTDA-UHFFFAOYSA-N	269.772	4.859	30	50	CJEA	
Cc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1C	2994208	VOHXYIUVXZPRNZ-ZHACJKMWSA-N	285.774	4.765	30	50	CJEA	
CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O	2575027	APNQQQRDLMWNLM-UHFFFAOYSA-N	276.420	4.932	30	50	CJEA	in-vitro
C/C(=C\c1ccc(Cl)cc1)C(=O)c1ccccc1	6261711	XIIAPMMQGWDUET-VAWYXSNFSA-N	256.732	4.626	30	50	CJEA	
CCOc1ccc(/N=C/C=N/c2ccc(OCC)cc2)cc1	3091576	ZMSYCBIGPSEUJN-IWGRKNQJSA-N	296.370	4.589	30	50	CJEA	
CCCCCCCCCC(=O)CC(=O)Nc1ccccc1	72105966	GYOZLHQAMICVMN-UHFFFAOYSA-N	289.419	4.725	30	50	CJEA	
FC(F)(F)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	100549297	RGHSMPZFUDZELF-UHFFFAOYSA-N	296.132	4.829	30	50	CJEA	
C(#Cc1ccc2noc(-c3ccccc3)c2c1)c1ccccc1	2166061	HUTUQHZMEWMGAD-UHFFFAOYSA-N	295.341	4.895	30	50	CJEA	
CC(C)(C)c1csc(N/N=C/C=C/c2ccccc2)n1	2936345	NMBRYRZOKYANPW-NRHDHWSESA-N	285.416	4.552	30	50	CJEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Cl	12467356	ARRBGEGHOMQGRB-UHFFFAOYSA-N	297.789	4.664	30	50	CJEA	
C=CCn1c(CSc2ccccc2)nc2ccccc21	4385924	OGRFJRLOWLMZIN-UHFFFAOYSA-N	280.396	4.515	30	50	CJEA	
O=C1/C(=C\c2ccccc2Cl)CCc2ccccc21	104785	KAJPIDMXCPXRTG-KAMYIIQDSA-N	268.743	4.553	30	50	CJEA	
CCCCCCCCCCCCSCC(=O)O	97944138	LZQSKUQISWIZQS-UHFFFAOYSA-N	260.443	4.725	30	50	CJEA	
Cn1c2c(c3cc(C4CCCCC4)ccc31)CCC/C2=N\O	28945	KKZNGDUKMQMGAC-LVZFUZTISA-N	296.414	4.741	30	50	CJEA	
CCCCS/C=C1/C[C@H]2[C@@H](C1=O)[C@@H](C)CC2(C)C	71786171	PHDZRBFZRPOVMG-FICSEALWSA-N	266.450	4.675	30	50	CJEA	
CCCCCCCCCCCCCC(=O)N[C@H](CC)CO	100734637	DACBNYPBXJTXAS-QGZVFWFLSA-N	299.499	4.575	30	50	CJEA	
C=C(C)C[C@@H](N[C@@H](C)c1ccccc1)c1ccco1	236461	CLZVZSIVKCIDEL-GOEBONIOSA-N	255.361	4.638	30	50	CJEA	
C=CCSc1ncnc2sc(-c3ccccc3)cc12	1911854	LWZVWVBHRBKMBF-UHFFFAOYSA-N	284.409	4.636	30	50	CJEA	
Clc1cccc(/N=C/c2ccccc2Cl)c1	2161859	MZJZNAQCSPQXRV-CXUHLZMHSA-N	250.128	4.744	30	50	CJEA	
CN(C/C=C\C#CC(C)(C)C)Cc1cccc2ccccc12	4467397	DOMXUEMWDBAQBQ-UITAMQMPSA-N	291.438	4.877	30	50	CJEA	world
CCCCCCCCCCCCC[C@H](O)CC(=O)O	32838986	CBWALJHXHCJYTE-HNNXBMFYSA-N	272.429	4.523	30	50	CJEA	in-vitro
CCc1ccccc1/N=C/c1c(O)ccc2ccccc12	100159179	MKYCFZBXRMOUOP-DEDYPNTBSA-N	275.351	4.858	30	50	CJEA	
CCCCCCCCCC(=O)Nc1ccc(F)cc1	100720091	UWOPRMDQKXWSML-UHFFFAOYSA-N	265.372	4.905	30	50	CJEA	
O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc(O)cc1	4836752	QOSCTBAYXJCLFA-CMDGGOBGSA-N	293.149	4.595	30	50	CJEA	
O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1	4276674	DAJQCRGTLOLIJQ-JLHYYAGUSA-N	258.320	4.736	30	50	CJEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1cc(C)ccc1C	4819230	AVIXSUFPETVFKE-FOWTUZBSSA-N	279.383	4.810	30	50	CJEA	
CCCCCCCCCCCCC/C=C/C[C@@H](N)CO	139147994	LRKJGQMJFYRTHF-LGHUBQEGSA-N	283.500	4.953	30	50	CJEA	
Cc1cc(C)c(/C=N/N=C/c2c(C)cc(C)cc2C)c(C)c1	2894924	UIJLCENRBFHLBI-XHQRYOPUSA-N	292.426	4.990	30	50	CJEA	
CC(=O)/C=C/c1c(-c2ccccc2)cc2cccc(C)n12	252479686	BJYAKSWFIMSQAQ-VAWYXSNFSA-N	275.351	4.517	30	50	CJEA	
N#Cc1ccccc1/N=N/Nc1cc(Cl)ccc1Cl	4951268	BHLUOQGCYYFNKD-UHFFFAOYSA-N	291.141	4.976	30	50	CJEA	
COc1ccc(/N=C/c2ccc(-c3ccccc3)o2)cc1	13115139	LOFNWALEXHZUGO-CPNJWEJPSA-N	277.323	4.706	30	50	CJEA	
N#Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	2016417	INICGXSKJYKEIV-UHFFFAOYSA-N	275.349	4.825	30	50	CJEA	in-vitro
ClC1=C(/C=N/Nc2ccccc2)CCc2ccccc21	1405569	PAEZKFMNEUUWGY-XDHOZWIPSA-N	282.774	4.681	30	50	CJEA	
FC(F)(F)c1ccccc1/N=C/c1cccs1	17060835	JBYFFBQHAGHVLY-LZYBPNLTSA-N	255.264	4.518	30	50	CJEA	
c1ccc(C/N=C2\CCCC[C@@H]2c2ccccc2)cc1	44125472	DMFNDZYQOHPIOI-MLSMBGFSSA-N	263.384	4.985	30	50	CJEA	
C=CCn1c2ccc(Cl)cc2c2nc3ccccc3nc21	203316	ZYCYXCYHYCZADT-UHFFFAOYSA-N	293.757	4.577	30	50	CJEA	
C=CC[C@@]1(Cc2ccccc2)C(C)=NN=C1c1ccccc1	45071051	RNJULHSAYTYWLI-HXUWFJFHSA-N	288.394	4.670	30	50	CJEA	
CCOc1ccc(N/C(C)=C/C(=O)c2ccc(C)cc2)cc1	18190100	HVLJMTAVYCRETI-FYWRMAATSA-N	295.382	4.592	30	50	CJEA	
C=C[C@@]12CC[C@@H](C(C)C)[C@@H](C1=O)[C@H]2Sc1ccccc1	43198945	KINHHEWXYBQCNB-CWLKWCNXSA-N	286.440	4.585	30	50	CJEA	
Cc1ccccc1/N=C(\S)c1ccc2ccccc2n1	314942	NCHPTARNIGATTI-UHFFFAOYSA-N	278.380	4.551	30	50	CJEA	
CCCCCCCCc1nnc(NC(=O)CCCC)s1	2854191	ABZPYWDLHLLKEF-UHFFFAOYSA-N	297.468	4.570	30	50	CJEA	
CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O	71404741	ACHDMUPTZYZIGR-CUHSZNQNSA-N	292.419	4.840	30	50	CJEA	in-vitro
C[Si](C)(C)[C@@]1(C=O)CC1(c1ccccc1)c1ccccc1	169828985	AXHZLPFXKODVGO-GOSISDBHSA-N	294.470	4.654	30	50	CJEA	
C[C@@]1(c2ccccc2)C=CC(C(=O)c2ccccc2)=CC1	201149310	QVAHGRZTAUNXLN-HXUWFJFHSA-N	274.363	4.714	30	50	CJEA	
CCN1/C(=C\C=Nc2ccccc2)C=Cc2ccccc21	334157888	BZDWOBHQLUEXSC-XJHGXHFRSA-N	274.367	4.826	30	50	CJEA	
COc1ccc(/C=C/C(=O)/C=C/C=C/c2ccccc2)cc1	5210587	KBNIZXFFJWWJME-LBGVGHNDSA-N	290.362	4.547	30	50	CJEA	
C/C(=N/Nc1cccc2cccnc12)c1cc(C)sc1C	5923573	SOOWQEMYCDZODT-UNOMPAQXSA-N	295.411	4.749	30	50	CJEA	
CCCCCCCCCC(=O)Nc1ccc(C(C)=O)cc1	3153370	JRKVUVAAAMTTSI-UHFFFAOYSA-N	289.419	4.968	30	50	CJEA	
C=C1CC[C@H](C(C)(C)C)C[C@H]1OCc1ccccc1	34398626	CWVMIRODRYMKEP-DLBZAZTESA-N	258.405	4.974	30	50	CJEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cc(C)cc(C)c1)C2	100280309	AVBOROZERHAJMZ-HNAYVOBHSA-N	283.415	4.624	30	50	CJEA	
CCCCCCCC(=O)CCCC(=O)Nc1ccccc1	100288280	WGLPQHWKXMHBKC-UHFFFAOYSA-N	289.419	4.725	30	50	CJEA	
O=[N+]([O-])c1ccccc1/C=N/c1c(Cl)cccc1Cl	2171564	HBWIWOGBHZDODD-LZYBPNLTSA-N	295.125	4.652	30	50	CJEA	
CCCCCOc1ccc(/C(CCCCC)=N/O)c(O)c1	5417774	RFZMWJXRBRXJOW-FBMGVBCBSA-N	293.407	4.720	30	50	CJEA	
CCc1c(C)nc(SCc2cccc(C)c2)c(C#N)c1C	62988	PVGZAKGIFBAPSQ-UHFFFAOYSA-N	296.439	4.733	30	50	CJEA	
CSc1ccccc1/N=C/c1ccc(Cl)cc1	6520262	NNROVEASEJPKDS-MHWRWJLKSA-N	261.777	4.813	30	50	CJEA	
CCSC1=N/C(=C\c2cccc3ccccc23)C(=O)S1	4755177	VGMPQAUYEMMNRY-UVTDQMKNSA-N	299.420	4.563	30	50	CJEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1	4833404	NFQOEADWOOAVRZ-ZHACJKMWSA-N	289.737	4.678	30	50	CJEA	
O=C1/C(=C\c2ccccc2F)CCc2c1[nH]c1ccccc21	6926823	FBONEHQFIXLBDZ-QBFSEMIESA-N	291.325	4.520	30	50	CJEA	
Cc1ccc(C(=O)/C=C(\NC(C)(C)C)c2ccccc2)cc1	5634846	CVSVDPMKOOMXSZ-JXAWBTAJSA-N	293.410	4.607	30	50	CJEA	
CC1(C)N=C(c2ccccc2)S/C1=N/Cc1ccccc1	230147772	RHWZTSSCOYQDDA-HTXNQAPBSA-N	294.423	4.557	30	50	CJEA	
CCOc1ccc(/C=N/c2ccc(C)cc2)c(OCC)c1	2325809611	OJQABWUWOVJYMX-CPNJWEJPSA-N	283.371	4.543	30	50	CJEA	
O=C(/C=C/Nc1ccc(Cl)c(Cl)c1)c1cccs1	2854684	QIFUHKUXDPQLTF-AATRIKPKSA-N	298.194	4.863	30	50	CJEA	
Cc1cc(Cl)ccc1NC(=O)ON=C1CCCCC1	4794719	XPTYYZWDDLCUAQ-UHFFFAOYSA-N	280.755	4.517	30	50	CJEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(C)cc1C)C2	100281928	NTBXSPZYQRNMEA-HNAYVOBHSA-N	283.415	4.624	30	50	CJEA	
CCCCCCCCCCCc1nccn1CCC#N	2508143	SZUPZARBRLCVCB-UHFFFAOYSA-N	275.440	4.870	30	50	CJEA	in-vitro
C=C(C)[C@H]1CC=C(CN2CCCC[C@H]2c2cccnc2)CC1	584904353	ZUJWWPBMPOZWGP-ICSRJNTNSA-N	296.458	4.911	30	50	CJEA	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Cl)cc1	4582752	YMEMCRBNZSLQCQ-XCVCLJGOSA-N	277.150	4.890	30	50	CJEA	
CC(C)=NOC(=O)Nc1c(C(C)C)cccc1C(C)C	4775533	YLJMNVYCMVJWAG-UHFFFAOYSA-N	276.380	4.878	30	50	CJEA	
CCc1c(C)nc(SCc2ccc(C)cc2)c(C#N)c1C	62990	NUCMWDDZLJAXMC-UHFFFAOYSA-N	296.439	4.733	30	50	CJEA	
N#Cc1cc(C(F)(F)F)ccc1Sc1ccccc1	1404384	GLHKBIKSXBHAAO-UHFFFAOYSA-N	279.286	4.728	30	50	CJEA	in-vitro
Cc1ccccc1-c1nc(C#N)c(Sc2ccccc2)o1	1775976863	QPVHFSVCULLZQZ-UHFFFAOYSA-N	292.363	4.673	30	50	CJEA	
COc1ccccc1/C=N/c1cccc(Cl)c1Cl	2147436	STKMGPQAFMDXIX-RQZCQDPDSA-N	280.154	4.753	30	50	CJEA	
CCCCCCCCCCOc1ccc(C(=O)OC)cc1	2166342	PVYKKUGCNXURBV-UHFFFAOYSA-N	292.419	4.993	30	50	CJEA	biogenic
C/C(=C\C(=O)c1ccccc1)Nc1ccc(Cl)cc1	5411755	RIGYGWYSSSQKKL-VAWYXSNFSA-N	271.747	4.539	30	50	CJEA	
CC(C)(C)c1ccc(C(=O)/C=C/Nc2ccc(F)cc2)cc1	1776110929	UPACEBZTGVRCCL-OUKQBFOZSA-N	297.373	4.932	30	50	CJEA	
C=CC[C@]1(C)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1C=C[C@H]12	104289549	BQTCKOZDRUVYRM-WKULXVSPSA-N	264.372	4.505	30	50	CJEA	
CCCCCCCC[C@H]1OC[C@H](c2ccccc2)O1	3075528	OBYOJWLRYUVNMX-SJORKVTESA-N	262.393	4.851	30	50	CJEA	
COc1cccc(/N=C/c2ccc(Cl)c(Cl)c2)c1	2171428	SFIPKHQEBXVOGL-RQZCQDPDSA-N	280.154	4.753	30	50	CJEA	
C=CC[C@]1(C)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@@H]1C=C[C@H]12	253590042	BQTCKOZDRUVYRM-DZVNLGKHSA-N	264.372	4.505	30	50	CJEA	
CC1(C)C[C@@H](CSc2cccc(C#N)c2Cl)CCO1	1875309069	PKXGMPUYOQOTEX-NSHDSACASA-N	295.835	4.509	30	50	CJEA	
NC(=O)CCCCCCCCCCCCCCCS	95910974	PIJCUJXBPYCINA-UHFFFAOYSA-N	287.513	4.863	30	50	CJEA	
O=C(/C=C/c1c(Cl)cccc1Cl)c1ccccc1O	4252544	DBQYHWPRRQKNKQ-CMDGGOBGSA-N	293.149	4.595	30	50	CJEA	
CCc1cccc2c(C#N)cn(Cc3ccc(Cl)cc3)c12	618887	MVBRYKQBZGFPCG-UHFFFAOYSA-N	294.785	4.777	30	50	CJEA	
CC(C)(C)/C(=N\C(=S)Nc1ccccc1)c1ccccc1	284985	BMPVSQYXLOEWMX-SILNSSARSA-N	296.439	4.919	30	50	CJEA	
CC1(C)C/C(=N\O)c2cnc3ccc4ccccc4c3c2C1	454561	WBKLTQPDCLZYHH-HEHNFIMWSA-N	290.366	4.539	30	50	CJEA	
CCN(CC)c1ccc(/C=N/c2ccc(C)cc2C)c(O)c1	100003603	SSUBZVOLPSPUEQ-DEDYPNTBSA-N	296.414	4.606	30	50	CJEA	
C=CCc1cc(Cl)ccc1OCCCCN[C@@H](C)CC	2822139	SKPGYTBIQXNDHY-AWEZNQCLSA-N	295.854	4.616	30	50	CJEA	
N#Cc1ccc(-c2ccc(F)cc2)nc1Oc1ccccc1	3128341	PFRFEACAWRJIAN-UHFFFAOYSA-N	290.297	4.552	30	50	CJEA	
N#CC(Cc1ccccc1Cl)Cc1ccccc1Cl	401591	DNXWXWKTNALWEF-UHFFFAOYSA-N	290.193	4.918	30	50	CJEA	
Cc1ccc(N=Cc2c(O)ccc3ccccc23)cc1	254516412	FLLXNRWVERXYJX-UHFFFAOYSA-N	261.324	4.604	30	50	CJEA	
Cc1ccc(N=Cc2c(O)ccc3ccccc23)cc1C	254566897	OWBGHJAGTCDGDC-UHFFFAOYSA-N	275.351	4.913	30	50	CJEA	
N#CCCN1c2ccccc2Sc2ccc(Cl)cc21	1673995	BUHZIQWDEWOJBM-UHFFFAOYSA-N	286.787	4.856	30	50	CJEA	biogenic
CCOc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1	5068621	PVTNCYUAMWLWKI-FMIVXFBMSA-N	286.758	4.635	30	50	CJEA	
C/C(=N/Nc1nc(-c2ccccc2)cs1)C(C)(C)C	22135346	GMHFXFYKFCIZTK-BOPFTXTBSA-N	273.405	4.644	30	50	CJEA	
N#Cc1c(F)cccc1Oc1cccc(C(F)(F)F)c1	2543382	JXYSVZZCJKZEOQ-UHFFFAOYSA-N	281.208	4.508	30	50	CJEA	
C=C[C@@H]1C[C@H]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	222567312	VHHRQFQTXAZYFB-ZXMGPYQUSA-N	293.410	4.507	30	50	CJEA	
C(=N/N=C(c1ccccc1)c1ccccc1)\c1cccs1	439204	HQQIFVMPDBPPBJ-XMHGGMMESA-N	290.391	4.620	30	50	CJEA	
O=C(/C=C\c1c(Cl)cccc1Cl)c1ccccc1	4582673	DBXDWKVTMRWZDM-KTKRTIGZSA-N	277.150	4.890	30	50	CJEA	
CC(C)(C)c1ccccc1OCCCCCCS	3876725	GYOVHLDDTUSCGP-UHFFFAOYSA-N	266.450	4.853	30	50	CJEA	
Fc1ccc(C=Nc2cc(Cl)ccc2Cl)cc1	254791604	NTKANSFUOMFQCG-UHFFFAOYSA-N	268.118	4.883	30	50	CJEA	
C[C@@H](c1ccc(Cl)cc1)[C@H](C#N)c1ccccc1	4826219	BMMSJCAFMDIZIH-LRDDRELGSA-N	255.748	4.751	30	50	CJEA	
C/C(=C\C(=O)c1ccccc1)Nc1cccc(Cl)c1C	4819942	DCWZIVSGHCRSEL-VAWYXSNFSA-N	285.774	4.847	30	50	CJEA	
N#Cc1cccc(-c2cccc(OCc3ccccc3)c2)c1	16946939	CEAPVLJQBVTFMB-UHFFFAOYSA-N	285.346	4.804	30	50	CJEA	in-vitro
CCN1/C(=C/C=Nc2ccccc2)C=Cc2ccccc21	334157887	BZDWOBHQLUEXSC-SNMYJBCRSA-N	274.367	4.826	30	50	CJEA	
CCOc1ccc(/N=C/C=C/c2ccccc2)cc1	2166382	BIPJQHNMXIQBES-RZZDJWKDSA-N	251.329	4.501	30	50	CJEA	
N#CC(Cc1ccccc1)(Cc1ccccc1)c1ccccc1	3086277	QLGWFVNKFGJFPA-UHFFFAOYSA-N	297.401	4.933	30	50	CJEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccccc1F	6492583	ZOBJEWJIQDXIIL-ZHACJKMWSA-N	289.737	4.678	30	50	CJEA	
N#Cc1cccc(-c2ccc(OCc3ccccc3)cc2)c1	16946932	KSEFXTUDRJYZAY-UHFFFAOYSA-N	285.346	4.804	30	50	CJEA	in-vitro
CCCCCCCCCCCN1C[C@H](C)O[C@H](C)C1	196812528	LVHAEMOCOJOUOD-CALCHBBNSA-N	269.473	4.626	30	50	CJEA	
C=C1N(c2ccc(Cl)cc2)C(=O)OC12CCCCC2	76512	LXQVJQGTKOSBMK-UHFFFAOYSA-N	277.751	4.513	30	50	CJEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccccc1C	7375517	WNOIXUVZOQOKRB-ACCUITESSA-N	285.774	4.847	30	50	CJEA	
COc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1	61059	KOUSEXXPCQAQQY-RQZCQDPDSA-N	280.154	4.753	30	50	CJEA	
N#Cc1cc2cc(C#N)c3ccccc3c2c2ccccc12	43214956	ZBCAJDFBOBWKCS-UHFFFAOYSA-N	278.314	4.890	30	50	CJEA	
Cc1ccc(/C=C\C(=O)/C=C\c2ccc(C)cc2)cc1	4787251	GPAAWNJDOIZWQD-XSYHWHKQSA-N	262.352	4.599	30	50	CJEA	
CN(C)c1ccc(C=Nc2cccc(Cl)c2Cl)cc1	254841428	VQEXZUOGRWOJRN-UHFFFAOYSA-N	293.197	4.810	30	50	CJEA	
CCCCCCCCOc1ccc(/C=C/C(=O)O)cc1	2432225	KAMZUSZBMGHSEB-JLHYYAGUSA-N	276.376	4.524	30	50	CJEA	in-vitro
CC(=O)Nc1ccc(/N=C/c2cccc3ccccc23)cc1	100310532	RRRYZQUEZFIYCP-DEDYPNTBSA-N	288.350	4.549	30	50	CJEA	
CC(C)C(Cl)=NOC(=O)Nc1ccc(C(C)C)cc1	252430910	RWDPSSOZILPKLU-UHFFFAOYSA-N	282.771	4.567	30	50	CJEA	
Cc1ccc(/N=C(/S)c2ccc3ccccc3n2)c(C)c1	459112	HLRRONVFGOIOIB-UHFFFAOYSA-N	292.407	4.860	30	50	CJEA	
Cc1ccc(/N=C(/S)c2ccc3ccccc3n2)cc1	459053	WVOBJRHPTOYUBX-UHFFFAOYSA-N	278.380	4.551	30	50	CJEA	
C=C(C)CC[C@@H]1[C@@H](C)CCC2=CC(=O)[C@H](C)C[C@]21C	71786251	CMYZHIDBOBLSRS-GARXJVFOSA-N	260.421	4.930	30	50	CJEA	
CC1(C)OB([C@H]2CCCC[C@@H]2c2ccccc2)OC1(C)C	208850142	TVEJOSUWFHSWLU-CVEARBPZSA-N	286.224	4.807	30	50	CJEA	
Cc1ccc(-c2oc(N)c(C#N)c2-c2ccc(C)cc2)cc1	2852352	INONLRKTDXRGKI-UHFFFAOYSA-N	288.350	4.684	30	50	CJEA	
CCCCCOc1ccc(/C=N/c2ccc(C#N)cc2)cc1	2522868	IUWUDHSOMQRZCV-RCCKNPSSSA-N	292.382	4.878	30	50	CJEA	in-vitro
CCCCCCCCCCCCCCOS(=O)(=O)O	6845654	URLJMZWTXZTZRR-UHFFFAOYSA-N	294.457	4.507	30	50	CJEA	biogenic,world
O/N=C1\CCCc2c1[nH]c1ccc(C3CCCCC3)cc21	186475	GQRWSXFTPZYCRR-LVZFUZTISA-N	282.387	4.730	30	50	CJEA	
Cc1ccc(C(=O)/C=C/c2ccccc2Cl)c(C)c1	19865384	AYALQLDHRWSCRD-CSKARUKUSA-N	270.759	4.853	30	50	CJEA	
CC/C(=N\N=C(/S)Nc1cccc(C)c1)c1ccccc1	13544403	YXRSTZXRGIBZBD-KNTRCKAVSA-N	297.427	4.507	30	50	CJEA	
CC1(C)OB(C2=CC[C@H](c3ccccc3)CC2)OC1(C)C	169974784	DRSHTDMLLXFEMB-HNNXBMFYSA-N	284.208	4.512	30	50	CJEA	
CCCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1	2145398	WCCDNUMASFDPFO-UHFFFAOYSA-N	293.366	4.510	30	50	CJEA	
C=CCOc1ccc([C@H]2CC(C)=NN2c2ccccc2)cc1	4142638	XTIWLIDDXUKHRL-LJQANCHMSA-N	292.382	4.579	30	50	CJEA	
CC(C)[C@H]1CC(C)(C)C(=O)C[C@@H]1CCC#C[Si](C)(C)C	169828179	SGNGQJZAQKKYAQ-JKSUJKDBSA-N	292.539	4.925	30	50	CJEA	
C=CCC1(C(=O)N[C@H](C)c2cccc3ccccc23)CCC1	170610904	JXXHBHNTBWUDMH-OAHLLOKOSA-N	293.410	4.763	30	50	CJEA	
CSc1nc2ccc(/N=C/c3ccccc3)cc2s1	3106441	NLWJHIYLWREELI-MHWRWJLKSA-N	284.409	4.769	30	50	CJEA	
CCOc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1	5068171	PLTLFTDETXAMPC-AWNIVKPZSA-N	298.407	4.703	30	50	CJEA	
Cc1ccccc1COc1c(C#N)sc2ccccc12	1404654	RMDWPHLQFSUMGZ-UHFFFAOYSA-N	279.364	4.660	30	50	CJEA	
c1ccc(NN=C(c2ccccc2)c2ccccc2)cc1	4786913	LJPHROJMJFFANK-UHFFFAOYSA-N	272.351	4.551	30	50	CJEA	
Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1	5217244	WSEZVGWJTWBTQK-IZZDOVSWSA-N	256.732	4.545	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1[C@@H](C#N)CC2=O	254628202	NKIRDXHQPLJLPM-DVIXLVCNSA-N	299.458	4.738	30	50	CJEA	
C[C@H](c1ccc(Cl)cc1)[C@H](C#N)c1ccccc1	4826226	BMMSJCAFMDIZIH-WBMJQRKESA-N	255.748	4.751	30	50	CJEA	
C=C[C@H]1C[C@H]2C=C[C@@]1(/C=C\Oc1ccc(OC)cc1)CC2	104306673	FFUDZHOAUBWKKI-BQGAAGCQSA-N	282.383	4.746	30	50	CJEA	
C=CCNCCCCOc1ccc(Cl)cc1C(C)(C)C	3000310	ILTOUGNOWKCJAO-UHFFFAOYSA-N	295.854	4.572	30	50	CJEA	
Cc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)c(C)c1	304426	HCYWSALOEJWFPG-MDZDMXLPSA-N	285.774	4.765	30	50	CJEA	
CC(C)c1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1	4276687	BHCACZQHYFKUEH-LFYBBSHMSA-N	295.338	4.614	30	50	CJEA	
CCCCCCCC(=O)Nc1c(C)[nH]c2ccccc12	1875320235	MDDSLSBAMKJERU-UHFFFAOYSA-N	272.392	4.775	30	50	CJEA	
CC(=O)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	2143105	VNVOLPHCCBYPGM-GIJQJNRQSA-N	292.165	4.947	30	50	CJEA	
CSc1ccc(N=C/C=C\c2ccccc2)cc1	254368964	NOPRFMXZPWEAIX-PPZHCBMDSA-N	253.370	4.824	30	50	CJEA	
CCCCCCCCCc1cc(=O)c2ccccc2[nH]1	70455165	KKRXDNYRUZGPFM-UHFFFAOYSA-N	271.404	4.821	30	50	CJEA	biogenic,in-vitro
Cc1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1	101671342	BYHALPLBUJVMEC-CAOOACKPSA-N	280.154	4.758	30	50	CJEA	
CC[C@H](c1ccc(OC)cc1)[C@@H](C#N)c1ccc(OC)cc1	71772904	JHXQMIVRDWRWDV-MOPGFXCFSA-N	295.382	4.505	30	50	CJEA	
Cc1ccc([C@H](C)CCC[C@@H]2C=CC(=O)CC2)cc1	101052228	DOFWKGUTKZRWQI-HZPDHXFCSA-N	256.389	4.804	30	50	CJEA	
C=C(C)CN1c2ccccc2Sc2ccccc21	286977	VDZPUHLYWJVGPH-UHFFFAOYSA-N	253.370	4.865	30	50	CJEA	biogenic
CCCCCCCNC(=O)c1ccc(Cl)c(Cl)c1	2573603	YBIYPTQXKVENKT-UHFFFAOYSA-N	288.218	4.694	30	50	CJEA	
CCCCCCCCCCCCSCCCN	100128753	AJJBNKUPXKYSKX-UHFFFAOYSA-N	259.503	4.989	30	50	CJEA	
FC(F)=C(F)C(F)(F)c1c(F)c(F)c(F)c(F)c1F	95681904	WRHBYJDZKRNITP-UHFFFAOYSA-N	298.079	4.552	30	50	CJEA	in-vitro
N#Cc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1C#N	190292	JUGQWORCLGOHDP-UHFFFAOYSA-N	296.329	4.889	30	50	CJEA	
O=C(/C=C/c1c[nH]c2ccccc12)c1ccc(Cl)cc1	4670570	ZAMCAJQNUOUXJH-JXMROGBWSA-N	281.742	4.717	30	50	CJEA	
Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1F	3996183	SHZSKWHJJCZFQN-ZHACJKMWSA-N	279.314	4.512	30	50	CJEA	
C[C@@H](c1ccc(Cl)cc1)[C@@H](C#N)c1ccccc1	4826208	BMMSJCAFMDIZIH-BLLLJJGKSA-N	255.748	4.751	30	50	CJEA	
Cc1cc(C)c(/C=C/C(=O)c2ccccc2)c(C)c1	4947454	KPFVYLKSZJDQAE-MDZDMXLPSA-N	250.341	4.508	30	50	CJEA	
CC1(C)OB(C2=CC[C@@H](c3ccccc3)CC2)OC1(C)C	169974787	DRSHTDMLLXFEMB-OAHLLOKOSA-N	284.208	4.512	30	50	CJEA	
Cc1ccc([C@H](C#N)CC(=O)c2ccc(Cl)cc2)cc1	1397571	JXJFZDHYJLLHFM-HNNXBMFYSA-N	283.758	4.529	30	50	CJEA	
C=C(C)C[C@H](N[C@H](C)c1ccccc1)c1ccco1	236458	CLZVZSIVKCIDEL-ZBFHGGJFSA-N	255.361	4.638	30	50	CJEA	
CCCCCCCCCCNC(=O)c1ccccc1	3157943	YGSIXOHJNMPDEH-UHFFFAOYSA-N	261.409	4.557	30	50	CJEA	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccccc1O	5101819	BPYVYBKYFSXRCH-SOFGYWHQSA-N	293.149	4.595	30	50	CJEA	
CCCCCCCCCc1nc2ccccc2c(O)c1O	100301412	IQZSNBAQPVKMLG-UHFFFAOYSA-N	287.403	4.939	30	50	CJEA	in-vitro
Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1ccco1	4014246	WGEPQSRTLAXIRV-MDZDMXLPSA-N	295.363	4.608	30	50	CJEA	
C=CCCCCCCCCC(=O)CCCCCC(=O)O	4822406	KACDBTJUJWBXHM-UHFFFAOYSA-N	282.424	4.897	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@H]1C[C@H]1O[C@H]12	257346144	SAQQLIWLXDUYOI-UJGURONMSA-N	274.448	4.797	30	50	CJEA	
CCc1cccc(CC)c1NC(=O)ON=C1CCCCC1	4776579	HPEWUOLAQPZHQR-UHFFFAOYSA-N	288.391	4.680	30	50	CJEA	
C=C[C@](C)(CCC=C(C)C)OC(=O)/C=C/c1ccccc1	15120456	DPFUEXLIKDHJNB-JKIKYLSZSA-N	284.399	4.934	30	50	CJEA	endogenous,in-man
CN1/C(=C\C=Nc2ccccc2)C(C)(C)c2ccccc21	252597750	CUWPYPZFLVWSCO-FEBVRKKXSA-N	276.383	4.700	30	50	CJEA	
CC[C@]1(C)C[C@H]([C@@H](CC#N)c2ccc(C)cc2)CCO1	1186673	RCNRIJFAHRFLDF-FGTMMUONSA-N	271.404	4.588	30	50	CJEA	
CCOc1ccc(C2=CC(=O)[C@@H](c3ccccc3)CC2)cc1	1228483	BWKDFNGTFOYDJJ-LJQANCHMSA-N	292.378	4.615	30	50	CJEA	
C(=N/N(c1ccccc1)c1ccccc1)\c1ccccc1	4566447	VREONUZGDYDJLN-CAPFRKAQSA-N	272.351	4.859	30	50	CJEA	
C=CC[C@]1(C)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@@H]1C=C[C@@H]12	216421213	BQTCKOZDRUVYRM-PNKHAZJDSA-N	264.372	4.505	30	50	CJEA	
C/C(=N\OCc1cccc(Cl)c1)c1cc(F)ccc1F	1857797671	LCCJJJBBQWAPOJ-VXLYETTFSA-N	295.716	4.559	30	50	CJEA	
C(=N/C(c1ccccc1)c1ccccc1)\c1ccccc1	100058284	OVAMCIQDVMEHAG-LTGZKZEYSA-N	271.363	4.895	30	50	CJEA	
Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12	11907513	TTYMQKTYCZLQGS-UHFFFAOYSA-N	290.391	4.707	30	50	CJEA	
O=C(/C=C/c1ccccc1Cl)c1ccc(Cl)cc1	4582774	ALLWUEVPWWNNGO-JXMROGBWSA-N	277.150	4.890	30	50	CJEA	in-vitro
CCCCOc1ccc(/C=N/c2ccc(C(C)=O)cc2)cc1	100010584	OCSNPDHAHJRADR-XSFVSMFZSA-N	295.382	4.819	30	50	CJEA	
COc1ccc(/C=N/c2ccc3ccccc3c2)cc1OC	100528572	QWJJTXUZWKAGMP-DEDYPNTBSA-N	291.350	4.608	30	50	CJEA	
CCCCCCCCCCNC(=O)C1CCCCC1	100725489	DJODZWHJFSCQCD-UHFFFAOYSA-N	267.457	4.824	30	50	CJEA	
FC(F)(F)c1ccc(/N=C/c2cccs2)cc1	3233362	NIKCFNMVUZMANS-LZYBPNLTSA-N	255.264	4.518	30	50	CJEA	
CCCCCCCCCCCCCCC[C@@H](O)CN	87529815	UGVBFHUWZNNKIK-QGZVFWFLSA-N	271.489	4.787	30	50	CJEA	in-vitro
CCCCC#C[C@@]1(OCC)C[C@H]2CC[C@@]1(C)C2(C)C	226152973	UKJZUJXPHOFOKR-BPQIPLTHSA-N	262.437	4.802	30	50	CJEA	
CCCCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1	3154568	ZSNIMTCNOZNHRZ-UHFFFAOYSA-N	292.379	4.674	30	50	CJEA	in-vitro
C=CCOc1ccc(C(=O)Nc2ccccc2C(C)C)cc1	12137992	YDYCTSNVQCFDLQ-UHFFFAOYSA-N	295.382	4.627	30	50	CJEA	
CCCCCCCCCC[P@@](=O)(O)c1ccccc1	2493561	NJHKTGAMDQLUIG-UHFFFAOYSA-N	282.364	4.723	30	50	CJEA	
Cc1ccc(/C=C2\CCC/C(=C\c3ccc(C)o3)C2=O)o1	4825930	BEMHNULRKMSCKA-WFYKWJGLSA-N	282.339	4.709	30	50	CJEA	
CSc1nc2cc(/N=C/c3ccccc3)ccc2s1	5671356	ZSUHCHLUHXZFAM-MHWRWJLKSA-N	284.409	4.769	30	50	CJEA	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C#N)ccnc21	169982475	VGUGCYZPKZBVCC-UHFFFAOYSA-N	299.494	4.932	30	50	CJEA	
C=C[C@](C)(CCC=C(C)C)OC(=O)c1ccccc1	1697340	BTJXBZZBBNNTOV-QGZVFWFLSA-N	258.361	4.535	30	50	CJEA	endogenous,in-man
Cc1cccc(/C=C/C(=O)/C=C/c2cccc(C)c2)c1	2549243	KLSUMXUEVAJVLW-WGDLNXRISA-N	262.352	4.599	30	50	CJEA	
CC(C)c1ccc(N/C(S)=N\Cc2cccs2)cc1	13468859	RSHYHVILOTWLLY-UHFFFAOYSA-N	290.457	4.769	30	50	CJEA	
CCCCCCCCCCCCCC(=O)NCC	97950599	HODFTZHFCOHHMM-UHFFFAOYSA-N	255.446	4.824	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1[C@@H](C#N)CC2=O	257345947	NKIRDXHQPLJLPM-QLVFJVLCSA-N	299.458	4.738	30	50	CJEA	
O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1	61219	GTTIDUHVGSAYRC-LZYBPNLTSA-N	295.125	4.652	30	50	CJEA	
Fc1ccc(C=Nc2cccc(Cl)c2Cl)cc1	254762083	FJIJNRYQNRGZMQ-UHFFFAOYSA-N	268.118	4.883	30	50	CJEA	
CCCCCCCCOC(=O)CCc1ccccc1	141988257	RZAWJJGKGPTNFC-UHFFFAOYSA-N	262.393	4.523	30	50	CJEA	
CCCCC#C[C@]1(OCC)C[C@H]2CC[C@@]1(C)C2(C)C	226152983	UKJZUJXPHOFOKR-NJAFHUGGSA-N	262.437	4.802	30	50	CJEA	
CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O	13512454	PMTMAFAPLCGXGK-TTXFDSJOSA-N	292.419	4.529	30	50	CJEA	biogenic,in-vitro
C(=N/c1c(-c2ccccc2)nc2ccccn12)\c1ccccc1	261490710	CEECUFSVAZYHSK-RCCKNPSSSA-N	297.361	4.752	30	50	CJEA	
CCOc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	61267	WZLSZRQKQUTFBX-DEDYPNTBSA-N	291.350	4.695	30	50	CJEA	
O=C(/C=C/C=C/c1ccccc1)c1ccc(Cl)cc1	1606269	NJZYARIVQCEJQT-KBXRYBNXSA-N	268.743	4.792	30	50	CJEA	biogenic
O=C1/C(=C/c2cccnc2)Cc2ccc(-c3ccccc3)cc21	2325744010	PTGNYTSXLIRKIA-YBFXNURJSA-N	297.357	4.571	30	50	CJEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(C)c(C)c1	2993558	OCVWLGRIASLHBZ-FOWTUZBSSA-N	279.383	4.810	30	50	CJEA	
C[C@@]1(c2ccccc2)[C@@H]2CC[C@H]2[C@@]2(c3ccccc3)O[C@]12C	104280425	CCEQRZRYGWSJGQ-PFAUGDHASA-N	290.406	4.669	30	50	CJEA	
O=C1C2=C(CCCC2)C2(CCCC2)C2=C1CCCC2	3122119	FVETXNZMTXDNPF-UHFFFAOYSA-N	256.389	4.871	30	50	CJEA	
Cc1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)cc1	1160148	AKYMDYXLFODLOK-HYARGMPZSA-N	296.373	4.847	30	50	CJEA	
N#C[C@@H](c1ccccc1)c1ccc(Cl)cc1Cl	39338606	BRGPYEDGSZOVPI-ZDUSSCGKSA-N	262.139	4.649	30	50	CJEA	
Cc1[nH]c2ccccc2c1/C=C1\Sc2ccccc2C1=O	3152950	DVRJXCMBNZPEOW-YVLHZVERSA-N	291.375	4.806	30	50	CJEA	
C[C@@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C#N)cc21	169681480	LKIXWXBIDZMUEG-OAHLLOKOSA-N	290.410	4.851	30	50	CJEA	
Cc1ccc(Cl)cc1NC(=O)ON=C1CCCCC1	4583102	WSQKLUIDJAQPHV-UHFFFAOYSA-N	280.755	4.517	30	50	CJEA	
O=C(ON=C1CCCCC1)c1ccc(-c2ccccc2)cc1	96373	RBYKKGREAWFLAZ-UHFFFAOYSA-N	293.366	4.831	30	50	CJEA	
Clc1cccc(/N=C/c2ccccc2)c1Cl	2171378	LFVRMCMONMLWBV-CXUHLZMHSA-N	250.128	4.744	30	50	CJEA	
C[C@H](c1ccc(Cl)cc1)[C@@H](C#N)c1ccccc1	4826213	BMMSJCAFMDIZIH-MLGOLLRUSA-N	255.748	4.751	30	50	CJEA	
CCCCCCCCCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C	239259328	ZAMBMASBQYCKLB-BRWVUGGUSA-N	281.484	5.068	30	50	CJEA	
CC1(C)C[C@@]2(C)CC=C[C@@]23[C@@H]1CC[C@]3(C#N)CCCC=O	71786447	VTALQVQFXWQVHD-OQIJWPOYSA-N	285.431	4.658	30	50	CJEA	
C#CCCCCCCCCCCCCCC(=O)O	5112345	PUZGUNYANHPRKM-UHFFFAOYSA-N	252.398	4.776	30	50	CJEA	biogenic,in-vitro
COc1ccc(/C=N/c2cccc(Cl)c2Cl)cc1	2147447	YYOZCNOAMNLLII-RQZCQDPDSA-N	280.154	4.753	30	50	CJEA	
Cc1cc(C)c(/C=C/C(=O)c2cccs2)c(C)c1	4714406	SFFZQXNPBRCFJJ-VOTSOKGWSA-N	256.370	4.569	30	50	CJEA	
CCCCCCCCCCCCCC(=O)N1CCOCC1	95750735	QNJKVOIRHZVTSR-UHFFFAOYSA-N	297.483	4.546	30	50	CJEA	
CCCCCCCC(=O)Nc1c(C)cc(C)cc1C	1640160	XQSWOYCWQIRTLG-UHFFFAOYSA-N	261.409	4.911	30	50	CJEA	
Cc1ccc(C)n1-c1ccc(Oc2ccc(C#N)cc2)cc1	44618	VFVSZTZBDOTOCK-UHFFFAOYSA-N	288.350	4.758	30	50	CJEA	
CC(C)(C)c1ccc(Oc2cccc(C(=O)CC#N)c2)cc1	4105363	ODWKEUMDIFHVRE-UHFFFAOYSA-N	293.366	4.873	30	50	CJEA	
CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1	2023190	RDISTOCQRJJICR-UHFFFAOYSA-N	265.356	4.794	30	50	CJEA	in-vitro
C=CCOc1ccc2oc3ccc(OCC=C)cc3c2c1	4798417	CMTOKARTVLUXNP-UHFFFAOYSA-N	280.323	4.716	30	50	CJEA	
CCCCCCCCCCNC(=O)c1ccc(C)cc1	97976934	GQASGHPEAOPCAA-UHFFFAOYSA-N	275.436	4.866	30	50	CJEA	
C=CCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1	5073089	KGKGMNLXUIREKU-LFYBBSHMSA-N	298.769	4.801	30	50	CJEA	
C(=N/Nc1cccc2cccnc12)\c1cccc2ccccc12	4991511	ABJKIBKVYIRLFB-HYARGMPZSA-N	297.361	4.834	30	50	CJEA	
C/C(=C\C(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1	17722143	KUPOHYUVMVCKEO-PKNBQFBNSA-N	289.737	4.678	30	50	CJEA	
O=C(/C=C/c1ccco1)c1ccc(-c2ccccc2)cc1	5667576	GYQWBOPWQQNAIH-OUKQBFOZSA-N	274.319	4.843	30	50	CJEA	
Fc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	16400499	VZXFXPRRAFAHIZ-CAOOACKPSA-N	268.118	4.883	30	50	CJEA	
CCCOc1ccc(N/C=C/C(=O)c2ccc(C)cc2)cc1	2989765	ATMARTXWPKKEHJ-OUKQBFOZSA-N	295.382	4.592	30	50	CJEA	
C=C(C)[C@H]1CCC(C)=C1COC(=O)Nc1ccccc1	271453	GEDFNLATXSUYOD-OAHLLOKOSA-N	271.360	4.538	30	50	CJEA	biogenic
O=C(C(=Nc1ccccc1)c1ccccc1)c1ccccc1	254702398	WTZNNBFUSZQZEX-UHFFFAOYSA-N	285.346	4.690	30	50	CJEA	
CCCCCCCCCOc1ccc(C(=O)O)cc1	2022919	BOZLUAUKDKKZHJ-UHFFFAOYSA-N	264.365	4.514	30	50	CJEA	biogenic,in-vitro
C/C(=N\N=C(/C)c1ccc(C)cc1)c1ccc(C)cc1	4299661	JVDVHQDNGONESM-MXWIWYRXSA-N	264.372	4.537	30	50	CJEA	
CCCCCCc1cc2c(s1)CCCC/C2=N\O	4977292	SRUCTOBEZMNROB-JQIJEIRASA-N	265.422	4.776	30	50	CJEA	
CCCCCCCCCCNC(=O)Nc1ccccc1	59894986	IXGKHLJJSAALHU-UHFFFAOYSA-N	276.424	4.949	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@@H]1C[C@H]1O[C@H]12	257346143	SAQQLIWLXDUYOI-LOXQETLPSA-N	274.448	4.797	30	50	CJEA	
C=CC[C@@H]1C=C(C)C[C@@H](CC=C)N1Cc1ccccc1	5015507	DUUWRFCLVFNONN-RTBURBONSA-N	267.416	4.728	30	50	CJEA	
CCN1C(=CC=Nc2ccccc2)C=Cc2ccccc21	1857524706	BZDWOBHQLUEXSC-UHFFFAOYSA-N	274.367	4.826	30	50	CJEA	
C/C(=N\c1ccc(/N=N/c2ccccc2)cc1)N(C)C	12362708	VTYHYOJCQPQZRE-MLAGBHMLSA-N	266.348	4.714	30	50	CJEA	
CCCCCCCCCCCCCC[N+](C)(C)CCO	36177047	WYWPHTQMLPHMKP-UHFFFAOYSA-N	286.524	4.756	30	50	CJEA	
CCCCCCCNC(=O)c1ccc(C(C)(C)C)cc1	100728128	AVJIMKKDBFLRTH-UHFFFAOYSA-N	275.436	4.684	30	50	CJEA	
C=C[C@@H]1C[C@H]2C=C[C@@]1(/C=C\Oc1ccc(OC)cc1)CC2	216519798	FFUDZHOAUBWKKI-PEPVMHDMSA-N	282.383	4.746	30	50	CJEA	
C=C1CC[C@H]2C[C@H]1[C@@H](c1ccc(N(C)C)cc1)OC2(C)C	1613894788	NCCGSJYFIKPSKH-CGTJXYLNSA-N	285.431	4.575	30	50	CJEA	
CC(=O)c1cccc(/N=C/c2ccc(Cl)cc2Cl)c1	17040948	CYIIZMCKZVOQIM-GIJQJNRQSA-N	292.165	4.947	30	50	CJEA	
CCCCCCCCN[C@H](C)c1ccc(F)cc1	95749524	PMXGYKMJGCOIQQ-CQSZACIVSA-N	251.389	4.837	30	50	CJEA	
Oc1ccc2ccccc2c1C=Nc1ccccc1Cl	254705780	CCJOATMTBHIDMK-UHFFFAOYSA-N	281.742	4.949	30	50	CJEA	
CC/C(=N\N=C(/CC)c1ccccc1)c1ccccc1	4947611	JMKGPKGBCMUXSU-XPWSMXQVSA-N	264.372	4.700	30	50	CJEA	
C(=N/N(C1CCCCC1)C1CCCCC1)\c1ccccc1	20508800	NMKLQKDQQHZAQK-CAPFRKAQSA-N	284.447	4.988	30	50	CJEA	
CC(C)(C)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1	392306	JWUUXSUVPLUBCG-UHFFFAOYSA-N	276.339	4.520	30	50	CJEA	
CCCSc1nc2c(c(-c3ccco3)c1C#N)CCCC2	12650280	STADWOWKXFRIIU-UHFFFAOYSA-N	298.411	4.594	30	50	CJEA	
N#C[C@H](Sc1ccccc1)c1ccc(Cl)cc1	1404200	AVILENBFZIRPRZ-AWEZNQCLSA-N	259.761	4.697	30	50	CJEA	
CCCCC#Cc1ccc(NC(=O)c2ccc(F)cc2)cc1	4092924	VGISRHATYMLWTE-UHFFFAOYSA-N	295.357	4.620	30	50	CJEA	
C=C[C@@]12CC[C@@H](C(C)C)[C@@H](C1=O)[C@@H]2Sc1ccccc1	101082714	KINHHEWXYBQCNB-UOVPBQLFSA-N	286.440	4.585	30	50	CJEA	
O=[N+]([O-])c1cccc(C=Nc2cccc(Cl)c2Cl)c1	254525420	XTJVPSSTGZWXLC-UHFFFAOYSA-N	295.125	4.652	30	50	CJEA	
N#C[C@@H](Cc1ccc2ccccc2c1)c1ccccc1	3086274	XPFSIIBRSFUHAJ-LJQANCHMSA-N	257.336	4.690	30	50	CJEA	
C[P+](CCC#N)(CCC#N)Cc1cccc2ccccc12	5377698	YRRZTNFFANNTMI-UHFFFAOYSA-N	295.346	4.815	30	50	CJEA	
N#C[C@@H](OCc1ccccc1)c1ccc2ccccc2c1	45074644	SLMXQIWKVZNVSR-LJQANCHMSA-N	273.335	4.621	30	50	CJEA	
CSc1c(C#N)sc(=S)n1-c1cccc(Cl)c1	1403348	VVKVZLQTDQYGQO-UHFFFAOYSA-N	298.845	4.515	30	50	CJEA	
C/C(Nc1ccc(C)cc1C)=C1\Sc2ccccc2C1=O	100094126	AURDKSAVWYOVOS-QGOAFFKASA-N	295.407	4.935	30	50	CJEA	
Fc1ccc(C=Nc2cccc(C(F)(F)F)c2)cc1	254404630	WHFVSGWXECKZKN-UHFFFAOYSA-N	267.225	4.595	30	50	CJEA	
FC(F)Oc1ccc(/C=N/c2ccc(Cl)cc2)cc1	5714737	NAUADZZUHKOENG-GIJQJNRQSA-N	281.689	4.692	30	50	CJEA	
CCCCC[C@H]1CC[C@H](C(=O)Oc2ccc(C#N)cc2)CC1	238809108	JRNQQLWJXYJSRU-JCNLHEQBSA-N	299.414	4.850	30	50	CJEA	
CCCCCCCCCCCCCCCC(=O)NC(N)=O	82214914	RAYIKBNBOQQKSX-UHFFFAOYSA-N	298.471	4.663	30	50	CJEA	
C#Cc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1	1437034	BVVCUAZKNGDZLW-UHFFFAOYSA-N	297.357	4.587	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C[C@H]1O[C@H]12	257346142	SAQQLIWLXDUYOI-KSEAKCCNSA-N	274.448	4.797	30	50	CJEA	
CCCCCCCc1ccc(-c2ccc(C(N)=O)cc2)cc1	100297181	OTQJIVXAIVXUBV-UHFFFAOYSA-N	295.426	4.965	30	50	CJEA	
CC(C)Sc1ccc(-c2cccc(C#N)c2)cc1	1250582128	PCCUGBVYQGONAT-UHFFFAOYSA-N	253.370	4.726	30	50	CJEA	
Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1C	310812	PUOHYRUQWFPFFG-RQZCQDPDSA-N	288.734	4.616	30	50	CJEA	
C=CCc1cc(Cl)ccc1OCCCCN[C@H](C)CC	2822138	SKPGYTBIQXNDHY-CQSZACIVSA-N	295.854	4.616	30	50	CJEA	
CCCCCc1ccc(C#Cc2ccc(OC)cc2)cc1	2556312	ULPSMBQBIIZGAI-UHFFFAOYSA-N	278.395	4.828	30	50	CJEA	
C=CC[n+]1c(/C=C/c2ccccc2)sc2ccccc21	5495029	OIFASNVXJJEHPV-OUKQBFOZSA-N	278.400	4.545	30	50	CJEA	
C=CC[C@]1(C)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1C=C[C@@H]12	253590045	BQTCKOZDRUVYRM-JCECYMMASA-N	264.372	4.505	30	50	CJEA	
Clc1ccc(/N=C/c2cccs2)c(Cl)c1	100393226	APRAPDOMLVHJPR-VGOFMYFVSA-N	256.157	4.806	30	50	CJEA	
CCc1cccc2c(/C=C3/Cc4ccccc4C3=O)c[nH]c12	2332237317	FUOAFIODKGXTMI-PTNGSMBKSA-N	287.362	4.553	30	50	CJEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1Cc1ccccc1	22033071	DUUWRFCLVFNONN-OALUTQOASA-N	267.416	4.728	30	50	CJEA	
O=C(Nc1cccc2ccccc12)ON=C1CCCCC1	4774742	BXPAMTVKDCVCPR-UHFFFAOYSA-N	282.343	4.708	30	50	CJEA	
C=CCOc1ccccc1CNc1ccc(Cl)cc1	5631285	IWGJXRFTEOKNDV-UHFFFAOYSA-N	273.763	4.517	30	50	CJEA	
CC(C)(C)C(=O)/C=C/Nc1ccc(Cl)c(Cl)c1	16322654	BCABDFHPPUMABD-VOTSOKGWSA-N	272.175	4.534	30	50	CJEA	
C=C[C@@H]1C[C@H]2C=C[C@@]1(/C=C/Oc1ccc(OC)cc1)CC2	216519685	FFUDZHOAUBWKKI-GWQNQHMWSA-N	282.383	4.746	30	50	CJEA	
Cc1ccc(C(=O)/C=C/Nc2cc(C)ccc2Cl)cc1	305768	XYYBKROAXQGIDU-MDZDMXLPSA-N	285.774	4.765	30	50	CJEA	
Cc1ccc(/C=C/C(=O)/C=C/c2ccc(C)cc2)cc1	1632433	GPAAWNJDOIZWQD-PHEQNACWSA-N	262.352	4.599	30	50	CJEA	
CCCCS/C=C1/C[C@@H]2[C@H](C1=O)[C@H](C)CC2(C)C	71786130	PHDZRBFZRPOVMG-TVUMLFMGSA-N	266.450	4.675	30	50	CJEA	
Cc1ccc(N=Cc2c(O)ccc3ccccc23)c(C)c1	254489074	OXXMQKOVIVAAJR-UHFFFAOYSA-N	275.351	4.913	30	50	CJEA	
CCCCCCCCCc1c(O)c2ccccc2[nH]c1=O	2027858	XEACNRPMIOZISV-UHFFFAOYSA-N	287.403	4.527	30	50	CJEA	biogenic
O=C(/C=C/c1ccc(Cl)cc1)c1cc(Cl)ccc1O	4252545	TTWITESQDJUURJ-XVNBXDOJSA-N	293.149	4.595	30	50	CJEA	
C=CCCCCCCCCC(=O)N1CCC(C)CC1	15784337	ZDKGRZKENCJUAC-UHFFFAOYSA-N	265.441	4.552	30	50	CJEA	
C=CCC1(N(C(C)=O)c2ccccc2C)CCCCC1	274814	SXEMYFNNTVFZCZ-UHFFFAOYSA-N	271.404	4.627	30	50	CJEA	
N#CCN(Cc1cc(-c2ccccc2)cs1)C1CCCC1	170591418	ZXNFLRVOBZJFIL-UHFFFAOYSA-N	296.439	4.683	30	50	CJEA	
CCc1cc2c(cc1/C(C)=N/O)C(C)(C)CCC2(C)C	4853114	ICOGZWMALCHTHF-XDHOZWIPSA-N	273.420	4.796	30	50	CJEA	
CCCOc1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1	4999212	QCELFOBZLZXBNP-OUKQBFOZSA-N	299.370	4.575	30	50	CJEA	
CCOc1cccc(/C=N/c2cccc3ccccc23)c1	4502124	VRXJUXJISHAFPC-XSFVSMFZSA-N	275.351	4.989	30	50	CJEA	
Cc1ccc(/C=C\C(=O)/C=C/c2ccc(C)cc2)cc1	17378874	GPAAWNJDOIZWQD-HEEUSZRZSA-N	262.352	4.599	30	50	CJEA	
CCCCCCCOc1ccc(C(=O)CCC)c(O)c1	2831414	QOOXCOBXIUSDNQ-UHFFFAOYSA-N	278.392	4.724	30	50	CJEA	biogenic
O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1cccs1	1121569	USHZSXLNVZZBJV-VOTSOKGWSA-N	297.301	4.575	30	50	CJEA	
CCCCCCCCC[C@]1(c2ccccc2)NCCO1	101174569	RMGVDZZUKCBSTM-SFHVURJKSA-N	275.436	4.600	30	50	CJEA	
C=C(C)C[C@]1(c2ccccc2)C(=S)N(C)c2ccccc21	252478600	AQDKHHRWGNSZBH-LJQANCHMSA-N	293.435	4.716	30	50	CJEA	
C[C@@]12CCC[C@@H]1[C@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1CC2	71973158	MSEZLHAVPJYYIQ-QQXKLLMISA-N	272.432	4.908	30	50	CJEA	in-vitro
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccccc1	6492582	LAQDMCUFYQFRQI-VAWYXSNFSA-N	271.747	4.539	30	50	CJEA	
CCCCCCCCCCCCCC(=O)N[C@@H](CC)CO	100734640	DACBNYPBXJTXAS-KRWDZBQOSA-N	299.499	4.575	30	50	CJEA	
CCCCCCCC[C@@H](CCCCCC)S(=O)(=O)O	101016385	UYWYWACQBNPRAJ-OAHLLOKOSA-N	292.485	4.964	30	50	CJEA	
COc1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1	273863	LYUBGJBFCHSHHO-RQZCQDPDSA-N	280.154	4.753	30	50	CJEA	
CCCCCCCCCc1ccc(OC[C@H]2CO2)cc1	1850822	AVKQYWUBGXNBCW-SFHVURJKSA-N	276.420	4.757	30	50	CJEA	
CC(C)(C)OC(=O)Nc1ccc(-c2ccc(C#N)cc2)cc1	2580933	QGYXCPXPLNAAOY-UHFFFAOYSA-N	294.354	4.572	30	50	CJEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1F	86040949	MIPPXAQHYOTYRV-REZTVBANSA-N	284.117	4.589	30	50	CJEA	
Cc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2C)cc1	304604	CZSBCKPLKNJNEH-ZHACJKMWSA-N	285.774	4.765	30	50	CJEA	
Cc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1	13998105	QXADQJCWOIEYOS-ZHACJKMWSA-N	256.732	4.545	30	50	CJEA	
COc1ccc(/N=C/c2cccc3ccccc23)cc1	575444	BTMKCBKTOQNRBX-CPNJWEJPSA-N	261.324	4.599	30	50	CJEA	
CCCCCCCCN[C@@H](C)c1ccc(F)cc1	95749523	PMXGYKMJGCOIQQ-AWEZNQCLSA-N	251.389	4.837	30	50	CJEA	
c1ccc(/N=C(\Nc2ccccc2)c2ccccc2)cc1	12375728	PMYWPCUIMGLRHO-UHFFFAOYSA-N	272.351	4.877	30	50	CJEA	
CCCCCO[C@H](C#N)c1ccc2ccccc2c1	38777466	AFNOPYUTGOKTHI-QGZVFWFLSA-N	253.345	4.611	30	50	CJEA	
CCCCCCCC[C@@H]1OC[C@H](c2ccccc2)O1	3075529	OBYOJWLRYUVNMX-IAGOWNOFSA-N	262.393	4.851	30	50	CJEA	
Fc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1	100042124	JANXXARWZJZKBL-CAOOACKPSA-N	268.118	4.883	30	50	CJEA	
N#C[C@H](c1ccccc1)c1ccccc1C(=O)c1ccccc1	2559834	BBWCPPJXHVYXFX-HXUWFJFHSA-N	297.357	4.573	30	50	CJEA	
CCCCCCCCC(=O)Nc1ccccc1C(C)=O	115857861	GWCHWZXUIMXQEH-UHFFFAOYSA-N	275.392	4.578	30	50	CJEA	in-vitro
CC(C)(C)c1ccc(Oc2ccc(C#N)cc2)cc1	1405384	BKBRKCMNFNKTLN-UHFFFAOYSA-N	251.329	4.648	30	50	CJEA	
CCCCc1ccc(C=C2C(=O)c3ccccc3C2=O)s1	3681026	YASQWDMNEHIVTI-UHFFFAOYSA-N	296.391	4.553	30	50	CJEA	
CCCCc1ccc(C#Cc2ccc(OCC)cc2)cc1	4550580	ULERJJLPGXLNFM-UHFFFAOYSA-N	278.395	4.828	30	50	CJEA	
O=C1/C(=C/c2cccc(F)c2)CCc2c1[nH]c1ccccc21	6941675	MEGRICGENMZDBR-JLHYYAGUSA-N	291.325	4.520	30	50	CJEA	
CCCCCCCSc1ccc(C(C)=O)cc1	8383164	AGULOHDXKTUBDY-UHFFFAOYSA-N	250.407	4.952	30	50	CJEA	
Cc1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2C)cc1	276607	OTLRMYCWPPPZJG-MDZDMXLPSA-N	285.774	4.765	30	50	CJEA	
Cc1ccc(C(=O)/C=C/Nc2ccc(F)c(Cl)c2)cc1	458698	MOQGJGJAJIWCRW-CMDGGOBGSA-N	289.737	4.596	30	50	CJEA	
CC1(C)OB([C@H]2CCCC[C@H]2c2ccccc2)OC1(C)C	208850214	TVEJOSUWFHSWLU-HOTGVXAUSA-N	286.224	4.807	30	50	CJEA	
Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1C	2171250	PFWQBSVXTAZAHG-RQZCQDPDSA-N	288.734	4.616	30	50	CJEA	
N#Cc1c(-c2cccs2)c2c([nH]c1=S)CCCCC2	408176	IIHPBGWTWVZZGL-UHFFFAOYSA-N	286.425	4.613	30	50	CJEA	
Cc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1	4049805	GOUKIWYMXQWEEX-MDWZMJQESA-N	287.362	4.682	30	50	CJEA	
Cc1nc(SCc2ccccc2)c(C#N)c(C)c1Cl	92441	CPWQEEPJRQFRAY-UHFFFAOYSA-N	288.803	4.516	30	50	CJEA	
SCCCCCCCCCCCn1cccc1	44831066	JJDNIFVXOIKYCT-UHFFFAOYSA-N	253.455	4.929	30	50	CJEA	
C=CC[C@H]1C=C(C)C[C@@H](CC=C)N1Cc1ccccc1	5015504	DUUWRFCLVFNONN-RBUKOAKNSA-N	267.416	4.728	30	50	CJEA	
CCCCCCCCCCCCOC(=O)CCS	95698149	ARNIBHATWCFIIK-UHFFFAOYSA-N	274.470	4.770	30	50	CJEA	
CCc1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1	498575	DTXKFQUBTFYFOE-LICLKQGHSA-N	288.734	4.561	30	50	CJEA	
CCCCCCCCC[C@@]1(c2ccccc2)NCCO1	101174572	RMGVDZZUKCBSTM-GOSISDBHSA-N	275.436	4.600	30	50	CJEA	
CSC(=CC(=O)c1cc(Cl)ccc1Cl)SC	402272	UDNORAOXGVWASQ-UHFFFAOYSA-N	293.240	4.744	30	50	CJEA	
CC1(C)C[C@H](CSc2cccc(C#N)c2Cl)CCO1	1875309068	PKXGMPUYOQOTEX-LLVKDONJSA-N	295.835	4.509	30	50	CJEA	
N#C[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	4825323	MUIYVHDFAMWHHP-CYBMUJFWSA-N	276.166	4.843	30	50	CJEA	
N#Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1F	95217997	GJPFWSSBEJUZMV-UHFFFAOYSA-N	266.102	4.671	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@@H]1CC/C2=N\N	257346698	OTWRKZRQJVDSJI-HGBLVLDASA-N	288.479	4.734	30	50	CJEA	
Cc1ccc(CC#N)c(-c2c(CC#N)ccc(C)c2C)c1C	1721978	BHQZTRRLMVTRNQ-UHFFFAOYSA-N	288.394	4.719	30	50	CJEA	
C=CCNc1nc(-c2ccc3ccccc3c2)cs1	3002711	CVKPYRJXPSYLAZ-UHFFFAOYSA-N	266.369	4.561	30	50	CJEA	
O=C(/C=C/Nc1ccccc1)c1ccc(Cl)cc1Cl	458695	CNDJAJQEJYRZTE-CMDGGOBGSA-N	292.165	4.802	30	50	CJEA	
COc1ccc2ccccc2c1C(=O)/C=C/c1ccccc1	16982789	JZZBWIKGCLNJCQ-ACCUITESSA-N	288.346	4.745	30	50	CJEA	
S=c1scc(-c2ccccc2)n1/N=C/c1ccccc1	1022316	BIAGXFVBJBNHOR-GZTJUZNOSA-N	296.420	4.828	30	50	CJEA	
C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257345870	LYQLGOGKDQKQAX-KGNZYLGSSA-N	272.432	4.764	30	50	CJEA	
Cc1ccc([C@@H](CC#N)c2ccc(OC(C)C)cc2)cc1	520441	TYVCUERJBWNVKL-LJQANCHMSA-N	279.383	4.828	30	50	CJEA	
O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)c1ccco1	4866481	DGOQXMYHKSJRMR-VQHVLOKHSA-N	282.270	4.575	30	50	CJEA	
C=CCc1cccc(CNc2c(C)cc(C)cc2C)c1O	206223	DONFPCXZFFVJFF-UHFFFAOYSA-N	281.399	4.658	30	50	CJEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)NCc1ccc(C)cc1	4638437	LARMOEWVLDHXRF-SDNWHVSQSA-N	299.801	4.525	30	50	CJEA	
CC1(C)C[C@@]2(C)CC(=O)C3=CCCC[C@@]4(C)CC[C@H]1[C@@]342	71786445	JDNOOUPSJSUQIK-LULLPPNCSA-N	272.432	4.908	30	50	CJEA	
Cc1cccc(/N=C/c2c(O)ccc3ccccc23)c1C	100145880	WLICCJVXTALUGI-UDWIEESQSA-N	275.351	4.913	30	50	CJEA	
CCc1c(C)nc(SCc2ccccc2C)c(C#N)c1C	62989	OETBXFJSECBMAJ-UHFFFAOYSA-N	296.439	4.733	30	50	CJEA	
CCCCCCCc1ccc(Br)cc1	2169754	YHKMTIJHJWYYAG-UHFFFAOYSA-N	255.199	4.962	30	50	CJEA	in-vitro
N#C[C@H](Cc1ccc2ccccc2c1)c1ccccc1	3086273	XPFSIIBRSFUHAJ-IBGZPJMESA-N	257.336	4.690	30	50	CJEA	
Cc1ccc(/C=C2/C[C@H](C)C/C(=C\c3ccc(C)o3)C2=O)o1	245237983	AVRFUDRRRAJRSX-ZYLOTTRVSA-N	296.366	4.955	30	50	CJEA	
CCCCCCCCCCCCCCS(=O)(=O)O	42921009	MYOWBHNETUSQPA-UHFFFAOYSA-N	278.458	4.575	30	50	CJEA	in-vitro
Oc1ccc2ccccc2c1C=Nc1ccc(Cl)cc1	253618207	DDNKLPBPRNKRFI-UHFFFAOYSA-N	281.742	4.949	30	50	CJEA	
CCCCCCCN[C@@H](CCCCCCC)C(=O)OCC	97973043	TWYLFNNKJXPKML-KRWDZBQOSA-N	299.499	4.839	30	50	CJEA	
CCCCCCCCCCNC(=O)NCc1ccccc1	100815378	JMQQXHNPSMNKDU-UHFFFAOYSA-N	290.451	4.627	30	50	CJEA	
N#Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1Cl	85477400	OUGRGYSIYSKCNB-UHFFFAOYSA-N	281.664	4.897	30	50	CJEA	
CS/C(=N\N=C\C=C\c1ccccc1)Nc1ccccc1	4706819	NUUJNYQGZYXPDL-DWRJGLHPSA-N	295.411	4.517	30	50	CJEA	
Cc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)cc1	13410526	WSEZVGWJTWBTQK-WDZFZDKYSA-N	256.732	4.545	30	50	CJEA	
CCCCCc1ccc(C#Cc2ccc(C#N)cc2)cc1	150044186	FXQIMFIGGHKPGL-UHFFFAOYSA-N	273.379	4.691	30	50	CJEA	
O=C1/C(=C\C=C(Cl)Cl)CC/C1=C\C=C(Cl)Cl	4948252	VYTMTXYDGWWBPL-KYPMKJFLSA-N	297.996	4.840	30	50	CJEA	
Cc1ccc(/N=C/Nc2ccc(C)c(C)c2)cc1C	4980189	PTUZVKYTNGNFHP-UHFFFAOYSA-N	252.361	4.692	30	50	CJEA	
N#C[C@@H](Sc1ccccc1)c1ccc(Cl)cc1	1404201	AVILENBFZIRPRZ-CQSZACIVSA-N	259.761	4.697	30	50	CJEA	
Cc1cc(Cl)ccc1Oc1ccccc1C(=O)CC#N	4105503	FMOYOCBGWVTVIW-UHFFFAOYSA-N	285.730	4.537	30	50	CJEA	
COc1ccc(/C=C\C(=O)/C=C/C=C/c2ccccc2)cc1	4769198	KBNIZXFFJWWJME-FBYAKURVSA-N	290.362	4.547	30	50	CJEA	
Cc1ccc(C(=O)/C=C\c2ccccc2Cl)c(C)c1	4582722	AYALQLDHRWSCRD-NTMALXAHSA-N	270.759	4.853	30	50	CJEA	
O=C(/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1	4792647	PBGSCTPDAVCTBJ-MDZDMXLPSA-N	276.257	4.602	30	50	CJEA	
C[C@@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	85628143	LYQLGOGKDQKQAX-OFDNVBIUSA-N	272.432	4.764	30	50	CJEA	
O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1Cl	4792610	OSJLVENQEGLQPN-JXMROGBWSA-N	277.150	4.890	30	50	CJEA	
N#Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1	16946930	GFKDFMBBVRNDIQ-UHFFFAOYSA-N	285.346	4.804	30	50	CJEA	in-vitro
CC1(C)OB([C@@H]2CCCC[C@H]2c2ccccc2)OC1(C)C	208850175	TVEJOSUWFHSWLU-JKSUJKDBSA-N	286.224	4.807	30	50	CJEA	
Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1	100025258	QXAITBQSYVNQDR-ZIOPAAQOSA-N	293.414	4.872	30	50	CJEA	in-man
CC(C)[C@H]1CC(C)(C)C(=O)C[C@H]1CCC#C[Si](C)(C)C	169828176	SGNGQJZAQKKYAQ-HZPDHXFCSA-N	292.539	4.925	30	50	CJEA	
COc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1Cl	4089521	MLWBRDAVGBGKOK-WEVVVXLNSA-N	286.758	4.553	30	50	CJEA	
CCCCCCCCCCSC1=NCCCN1C	950757542	RQFNPACMZJLVKN-UHFFFAOYSA-N	270.486	4.552	30	50	CJEA	
C/C(=C\c1ccccc1)C(=O)/C(C)=C/c1ccccc1	5282356	QEJFSWMOGORAHD-WXUKJITCSA-N	262.352	4.763	30	50	CJEA	
CC(C)(C)c1ccc(C(=O)/C=C/c2ccccc2)cc1	5284292	GTDUCEPPMPBWKM-NTEUORMPSA-N	264.368	4.880	30	50	CJEA	
N#CCc1nc(-c2ccc(-c3ccccc3)cc2)cs1	241154	OROSBOBWYRUJKT-UHFFFAOYSA-N	276.364	4.543	30	50	CJEA	
CCCCCCCCCC(=O)N[C@@H]1CCCC[C@@H]1C	2115617	GTIVVGXNIXCGKY-JKSUJKDBSA-N	267.457	4.822	30	50	CJEA	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)O1	239310242	IGGWKHQYMAJOHK-PPLKHSGQSA-N	290.491	5.743	30	50	CJEA	biogenic
CSC(=CC(=O)c1ccc(Cl)cc1Cl)SC	4106599	CXUQUVVRKIPPSG-UHFFFAOYSA-N	293.240	4.744	30	50	CJEA	
CCCCCCCN(CCCCCCC)C(=O)CC(C)=O	100721322	KOPWDNQAINFCKG-UHFFFAOYSA-N	297.483	4.735	30	50	CJEA	
C=C[C@@H]1C[C@H]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	257347813	VHHRQFQTXAZYFB-RWMTYIHXSA-N	293.410	4.507	30	50	CJEA	
Cc1ccc(S/N=C/c2c(O)ccc3ccccc23)cc1	104156571	SFUAIBHPGDRCFL-XDHOZWIPSA-N	293.391	4.980	30	50	CJEA	
N#CCCn1c(-c2cccc3ccccc23)nc2ccccc21	610008803	YEWWUSDGBSDQHG-UHFFFAOYSA-N	297.361	4.770	30	50	CJEA	
C/C(=N/OC(=O)c1ccc(-c2ccccc2)cc1)C(C)(C)C	4956412	OUTDSUCTRCQKCW-ZHZULCJRSA-N	295.382	4.932	30	50	CJEA	
Cc1coc(C)c1C(O)=Nc1nc(CC(C)(C)C)cs1	330475841	GPIMCJXQQMNXRW-UHFFFAOYSA-N	292.404	4.578	30	50	CJEA	
Cc1ccsc1/C=C\C(=O)c1cccc(OC(F)F)c1	6790056	MGWQCXHWELJVOV-WAYWQWQTSA-N	294.322	4.554	30	50	CJEA	
C=C1CCCCCC[C@H]1OC(=O)Nc1ccccc1	45070376	XMJGFQZVJDJSKO-OAHLLOKOSA-N	259.349	4.514	30	50	CJEA	
O=C1/C(=C/c2cccs2)CCSc2ccccc21	4060923	GSGWYVOETYZITA-ZHACJKMWSA-N	272.394	4.510	30	50	CJEA	
Cc1cccc2c1-c1ncccc1/C2=N\c1ccccc1	12463013	YTLVNNCRRHHLLO-UZYVYHOESA-N	270.335	4.540	30	50	CJEA	
C[C@]12CCC[C@@H]1[C@@H]1CCC3=CC(=O)CC[C@@H]3[C@H]1CC2	254741706	JFEPJTGMGDGPHJ-YYWYGQEZSA-N	258.405	4.518	30	50	CJEA	
N#Cc1ccc(Oc2ccc(Cl)cc2Cl)cc1	1406031	ZZAIAUSRLITERQ-UHFFFAOYSA-N	264.111	4.657	30	50	CJEA	
CCCCCCCCCCCCCCCC(=O)NCCO	8035017	HXYVTAGFYLMHSO-UHFFFAOYSA-N	299.499	4.576	30	50	CJEA	endogenous,world
COc1ccc(/C=N/c2cccc3ccccc23)cc1	100354310	GECOUSXKWVQAMG-CPNJWEJPSA-N	261.324	4.599	30	50	CJEA	
CCCCCCCCCC(=O)N[C@H]1CCCC[C@@H]1C	2115616	GTIVVGXNIXCGKY-HOTGVXAUSA-N	267.457	4.822	30	50	CJEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(C)c1C	2994325	WEOVZLGBRZFTNP-NTCAYCPXSA-N	279.383	4.810	30	50	CJEA	
CCOc1ccc(C2=CC(=O)[C@H](c3ccccc3)CC2)cc1	1228484	BWKDFNGTFOYDJJ-IBGZPJMESA-N	292.378	4.615	30	50	CJEA	
Clc1ccc(/C=N/c2cccc(Cl)c2)cc1	2161877	NNWYYLJSAVGNSF-CXUHLZMHSA-N	250.128	4.744	30	50	CJEA	
Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1	17024791	XYOWXAVBJRMQHW-OVCLIPMQSA-N	299.373	4.832	30	50	CJEA	
CC1(C)C[C@@]2(C)CCC(=O)[C@@]23[C@@H]1CC[C@]3(C)CCCC=O	71786444	NSYVYPBJTZLKJT-ZWQIFLOQSA-N	290.447	4.557	30	50	CJEA	
C=CCNc1nc(C2(c3ccccc3)CCCC2)cs1	1815375	POYLFPONMDNAIK-UHFFFAOYSA-N	284.428	4.601	30	50	CJEA	
COc1ccc(/C=C\C(=O)/C=C/C=C\c2ccccc2)cc1	4582520	KBNIZXFFJWWJME-UMWOWIKISA-N	290.362	4.547	30	50	CJEA	
SC(c1ccccc1)(c1ccccc1)c1ccccc1	3860807	JQZIKLPHXXBMCA-UHFFFAOYSA-N	276.404	4.908	30	50	CJEA	
CCCCCCCCCCCCSCCC(N)=O	97944206	QAUOEZAIEDZYKK-UHFFFAOYSA-N	273.486	4.516	30	50	CJEA	
CCCCCCCCCCCCCCOS(C)(=O)=O	100940389	SHHTUKUQKILIDO-UHFFFAOYSA-N	292.485	4.664	30	50	CJEA	
COc1cccc(/N=C/c2ccc(Cl)cc2Cl)c1	2171452	SQLIWOQCFPUBHZ-RQZCQDPDSA-N	280.154	4.753	30	50	CJEA	
CN(c1ccccc1NCCCC(C)(C)C#N)C1CCCC1	154434192	UAEVMUVKBRVJTJ-UHFFFAOYSA-N	299.462	4.807	30	50	CJEA	
COc1ccc(/N=C/c2ccc(C(C)C)cc2)cc1	571419	AOXSRRLJOBTTBI-LDADJPATSA-N	253.345	4.569	30	50	CJEA	
N#Cc1ccc(-c2cccc(OCc3ccccc3)c2)cc1	16946937	NAXZRXQUOBFIIH-UHFFFAOYSA-N	285.346	4.804	30	50	CJEA	in-vitro
CCCCS/C=C1\C(=O)[C@H]2[C@H](CC[C@H]2C)C1(C)C	71786136	CCSSNXSTPULFHY-IYRNGGTJSA-N	266.450	4.675	30	50	CJEA	
N#Cc1cccc(Oc2ccc(-c3ccccc3)cc2)c1C#N	103728	WZTHINRCUPFUDF-UHFFFAOYSA-N	296.329	4.889	30	50	CJEA	
Cc1ccc([C@@H](C)CCC[C@@H]2C=CC(=O)CC2)cc1	101052217	DOFWKGUTKZRWQI-JKSUJKDBSA-N	256.389	4.804	30	50	CJEA	
CCCCCCCCC(=O)N1CCCC[C@@H]1CC	102996017	LZTRWWOPAQDKBG-HNNXBMFYSA-N	253.430	4.528	30	50	CJEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1	6492580	BSXNVAAVZAPXTF-PKNBQFBNSA-N	289.737	4.678	30	50	CJEA	
Clc1cccc(/C=N/C=N/c2cccc(Cl)c2)c1	100380973	IVDUVYRBLGSJAO-BEQMOXJMSA-N	277.154	4.772	30	50	CJEA	in-vitro
Cc1ccc(/C=N/c2ccc(Br)cc2)cc1	239092	XTXVKVRGDHSVKS-MHWRWJLKSA-N	274.161	4.508	30	50	CJEA	
CCCCCCCCCCCCn1ccc(=N)cc1	2250503	JDGQYAUETBNXKG-UHFFFAOYSA-N	262.441	4.888	30	50	CJEA	biogenic,in-vitro
CCCCCC#CCC#CCCCCCCCC(=O)O	2569561	KDYILQLPKVZDGB-UHFFFAOYSA-N	276.420	4.779	30	50	CJEA	biogenic,in-vitro
Cc1ccc(/C=C/C(=O)c2ccc(C)cc2C)cc1	4582922	BQBLDWMZTOEBKD-PKNBQFBNSA-N	250.341	4.508	30	50	CJEA	
Cc1ccc([C@@H](C)CCC[C@H]2C=CC(=O)CC2)cc1	101052223	DOFWKGUTKZRWQI-HOTGVXAUSA-N	256.389	4.804	30	50	CJEA	
C=CCc1ccccc1OCCOc1ccccc1CC=C	4985776	WVNBLQSMVLFPSN-UHFFFAOYSA-N	294.394	4.601	30	50	CJEA	
CC(=O)Nc1ccc(/N=C/c2ccc(C(C)C)cc2)cc1	497887	IACFAYDRFHWKSA-XDHOZWIPSA-N	280.371	4.519	30	50	CJEA	
CCN(CC)c1ccc(/N=C/C=C\c2ccccc2)cc1	25665430	BODGKRNEHJKQCY-JINFKXCHSA-N	278.399	4.949	30	50	CJEA	
CC(C)(C)/N=C(/S)Nc1ccc(Nc2ccccc2)cc1	13468938	YSSIOQJALGFKIK-UHFFFAOYSA-N	299.443	4.926	30	50	CJEA	
COc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	16929331	BTZOBKPFUGNMGD-RQZCQDPDSA-N	280.154	4.753	30	50	CJEA	
O=[N+]([O-])c1cccc(C=Nc2ccc(Cl)cc2Cl)c1	254804577	WFNBZABIBUABTQ-UHFFFAOYSA-N	295.125	4.652	30	50	CJEA	
c1ccc(C/N=C2\CCCC[C@H]2c2ccccc2)cc1	44125476	DMFNDZYQOHPIOI-NQKFGRBQSA-N	263.384	4.985	30	50	CJEA	
FC(F)(F)c1ccc(C(F)(F)F)c(C(F)(F)F)c1	100542141	QZPROWPVBAXNOK-UHFFFAOYSA-N	282.105	4.743	30	50	CJEA	
Cn1c2ccccc2c2cc(/C=N/Nc3ccccc3)ccc21	4694473	SLCLQCCSZZPMMA-KGENOOAVSA-N	299.377	4.778	30	50	CJEA	
COc1ccc(/C=N/c2cccc3ccccc23)c(OC)c1	484382	CZVRBKYLVFFNLL-DEDYPNTBSA-N	291.350	4.608	30	50	CJEA	
COc1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1	4277220	QUCMFZOJKRASJO-SDNWHVSQSA-N	288.346	4.745	30	50	CJEA	
Cc1ccc([C@H](C)/N=C(/O)C2=Cc3ccccc3[C@H]2C)o1	328592636	RFWWXQAKJBKANF-OLZOCXBDSA-N	281.355	4.806	30	50	CJEA	
CCN1C(=CC=Nc2ccccc2)SC(C)=C1C	1857524694	MHZFUYIJOTUCTJ-UHFFFAOYSA-N	258.390	4.550	30	50	CJEA	
N#Cc1c2ccc(OCc3ccccc3)cc2n2ccccc12	1403757	ZQHDCTCZNNNGCZ-UHFFFAOYSA-N	298.345	4.543	30	50	CJEA	
N#Cc1ccccc1-n1c2ccccc2c2ccccc21	169725156	MHYSLACLZCXOLQ-UHFFFAOYSA-N	268.319	4.655	30	50	CJEA	
CCCCCCCCCCCCNC(=O)C(C)C	100700814	SVMMPEBRZLZKBN-UHFFFAOYSA-N	255.446	4.680	30	50	CJEA	
O=C1C=C(Nc2ccccc2)C[C@H](c2cccc(Cl)c2)C1	378073	QLJDLZZSPAPVJB-AWEZNQCLSA-N	297.785	4.783	30	50	CJEA	
CC[C@]1(C)C[C@H]([C@H](CC#N)c2ccc(C)cc2)CCO1	239402732	RCNRIJFAHRFLDF-KZNAEPCWSA-N	271.404	4.588	30	50	CJEA	
CC1CCC(=NNc2nc(-c3ccccc3)cs2)CC1	23099183	PXVGXDMYLCHKEL-UHFFFAOYSA-N	285.416	4.788	30	50	CJEA	
CCCCCCCCCCCCNC(=O)CCC	59895232	UGKPYYLENXGYNW-UHFFFAOYSA-N	255.446	4.824	30	50	CJEA	
CC(C)c1ncc(-c2ccc(C(C)(C)C#N)cc2)s1	426512023	FGWONVBYHIPAHQ-UHFFFAOYSA-N	270.401	4.735	30	50	CJEA	
CCCCCCCCCCCCCC(=O)N(C)C	80491042	FQXSTGKJHBFSIQ-UHFFFAOYSA-N	255.446	4.776	30	50	CJEA	
C=CCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C	2556945	ZTEGHJIXOZLSOH-UHFFFAOYSA-N	288.416	4.654	30	50	CJEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1cccc(F)c1	86040946	RQSIKHBTIRHDHC-REZTVBANSA-N	284.117	4.589	30	50	CJEA	
O=C(/C=C/c1cccc(Cl)c1)c1ccc(Cl)cc1	4582778	ZUFZZJRGYBWUDG-RUDMXATFSA-N	277.150	4.890	30	50	CJEA	
O=C(/C=C/c1cccs1)c1ccc2ccccc2c1	4825154	LAPXFVWYPUWTMF-MDZDMXLPSA-N	264.349	4.797	30	50	CJEA	
CCCOc1ccc(C=Nc2ccc(C(=O)CC)cc2)cc1	254765612	GALZZRGEIOWFOX-UHFFFAOYSA-N	295.382	4.819	30	50	CJEA	
CC1(C)CC(=O)C=C(Nc2cccc(Cl)c2Cl)C1	5423875	XKOVPXDPRUZPGN-UHFFFAOYSA-N	284.186	4.678	30	50	CJEA	
COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1	4289059	VZFRSPMIFYIXSS-MDWZMJQESA-N	288.346	4.745	30	50	CJEA	
C/C(=C\C(=O)c1ccccc1)Nc1ccc(C)cc1C	8572905	FJSFODYBOAAFIB-NTCAYCPXSA-N	265.356	4.502	30	50	CJEA	
Cc1ccc(-c2ccc(/C=C/C(=O)c3ccco3)o2)cc1	4076152	VPRFGCYDONNHDN-CSKARUKUSA-N	278.307	4.744	30	50	CJEA	
C/C(=N/Nc1cccc2cccnc12)c1ccc(Cl)cc1	5620768	FPAVEIDSKCBXKY-NDENLUEZSA-N	295.773	4.724	30	50	CJEA	
CCCCCCCCCCOC(=O)c1ccc(O)cc1	1568933	GMMXJVUYXPXLPY-UHFFFAOYSA-N	278.392	4.690	30	50	CJEA	biogenic
O=C(/C=C/c1c(F)cccc1Cl)c1ccc(F)cc1	4091616	IVBDQOVDKGCUHI-CMDGGOBGSA-N	278.685	4.514	30	50	CJEA	
Cc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2Cl)cc1	5217264	SNFZTTXFAAJHGE-PKNBQFBNSA-N	299.801	4.611	30	50	CJEA	
Fc1c(Cl)ccc(C(F)(F)F)c1C(F)(F)F	66330471	RSGXVUJZLLOLMX-UHFFFAOYSA-N	266.543	4.517	30	50	CJEA	
Clc1ccc(/C=N/c2ccc(Cl)cc2)cc1	18069014	PTAAKBXEUATSIJ-CXUHLZMHSA-N	250.128	4.744	30	50	CJEA	
CCCCCCCCC[C@H](O)C(F)(F)C(F)(F)F	60290246	YFCKZQQCWZNEFP-JTQLQIEISA-N	276.289	4.686	30	50	CJEA	
C[S@@+](Cc1ccc(C(F)(F)F)cc1)c1ccccc1	15777163	CJWDGWWYNXHEHP-LJQANCHMSA-N	283.338	4.513	30	50	CJEA	
Cc1ccc([C@H](CC#N)c2ccc(OC(C)C)cc2)cc1	520442	TYVCUERJBWNVKL-IBGZPJMESA-N	279.383	4.828	30	50	CJEA	
FC(F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	100998996	MXQPEQHFFVOTBY-UHFFFAOYSA-N	264.115	4.662	30	50	CJEA	in-vitro
Cc1ccc(C(=O)/C=C\c2cccc(Cl)c2)cc1	4582568	WQXACRXQZKRWLG-YFHOEESVSA-N	256.732	4.545	30	50	CJEA	
CCCCCCCc1ccc(-c2ccc(O)cc2)nc1	8424677	JZFVMTKUEHVOSZ-UHFFFAOYSA-N	269.388	4.967	30	50	CJEA	
CCOc1ccccc1/N=C/c1c(O)ccc2ccccc12	61303	SIDYFSJXSZAOMQ-DEDYPNTBSA-N	291.350	4.695	30	50	CJEA	
Clc1ccc(/C=N/c2ccccc2)c(Cl)c1	16891669	SINQMFOWBAZMNV-CXUHLZMHSA-N	250.128	4.744	30	50	CJEA	
Cc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1	4836750	LPRBBVARHHTUBA-JLHYYAGUSA-N	288.346	4.750	30	50	CJEA	
C=CCc1ccc(O)c(Oc2ccc(C(=O)CC)cc2)c1	34063294	LVHHYWFCRQIOJG-UHFFFAOYSA-N	282.339	4.506	30	50	CJEA	biogenic
Oc1ccccc1/N=C/c1ccc(-c2cccs2)s1	272396	KCZVKHJWEKFMKS-MHWRWJLKSA-N	285.393	4.933	30	50	CJEA	
C=C(Cl)CSc1nc2c(s1)CCc1ccccc1-2	71772533	ZYIGZXSVJIQGOE-UHFFFAOYSA-N	293.844	4.753	30	50	CJEA	
CCCCCCCCCCNC(=O)c1ccc(OC)cc1	100723019	KYAMBGJPQZGQKA-UHFFFAOYSA-N	291.435	4.566	30	50	CJEA	
CC(C)(C)c1ccc(CCB2OC(C)(C)C(C)(C)O2)cc1	169745985	MWFMSBIXSIIMIW-UHFFFAOYSA-N	288.240	4.619	30	50	CJEA	
CCN(CC)c1ccc(/C(S)=N\C2CCCCC2)cc1	13520028	RSLGRYIEGYHLAF-UHFFFAOYSA-N	290.476	4.542	30	50	CJEA	
CCCCCCCCC(=O)N1CCCC[C@H]1CC	94781546	LZTRWWOPAQDKBG-OAHLLOKOSA-N	253.430	4.528	30	50	CJEA	
CCCCCCCCCCCCCCP(=O)(O)O	36178975	BVQJQTMSTANITJ-UHFFFAOYSA-N	278.373	4.865	30	50	CJEA	in-vivo
N#C[C@@H](c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1	3133311	WSNUGYQSOWOVKG-FQEVSTJZSA-N	297.357	4.573	30	50	CJEA	
CCCCCCCCCCCN1C[C@@H](C)O[C@H](C)C1	196812517	LVHAEMOCOJOUOD-IAGOWNOFSA-N	269.473	4.626	30	50	CJEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(F)c(C)c1	2846670	RVZAURRTHVAXHS-SDNWHVSQSA-N	283.346	4.641	30	50	CJEA	
O=[N+]([O-])c1cccc(C=Nc2cc(Cl)ccc2Cl)c1	254869222	CUMIXWTUSZXLPX-UHFFFAOYSA-N	295.125	4.652	30	50	CJEA	
CC(C)=NNc1nc(-c2cccc3ccccc23)cs1	437981	ZKIFDQQVIGFOGN-UHFFFAOYSA-N	281.384	4.771	30	50	CJEA	
Cc1cc(Br)ccc1/N=C/c1cccs1	2170716	GDMFCUIXDFKHQK-RIYZIHGNSA-N	280.190	4.570	30	50	CJEA	
CCCCc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1	27518165	LFLVYHVGNKJGBV-NTEUORMPSA-N	280.367	4.631	30	50	CJEA	in-vitro
Cc1ccc([C@@H](C#N)CC(=O)c2ccc(Cl)cc2)cc1	1397572	JXJFZDHYJLLHFM-OAHLLOKOSA-N	283.758	4.529	30	50	CJEA	
C=CCOc1ccccc1CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2	100419094	NHOARSVYIQSHQP-XLIONFOSSA-N	299.458	4.652	30	50	CJEA	
CCCCCCCNC(=O)c1cccc2ccccc12	3155273	FVOMEGYAIZUMMM-UHFFFAOYSA-N	269.388	4.540	30	50	CJEA	
CCCCCCCCCCCCNC(=O)c1cccnc1	100674373	XVQJYCJZQVBVTL-UHFFFAOYSA-N	290.451	4.732	30	50	CJEA	
CC(=O)/C=C/c1ccccc1Oc1cccc(Cl)c1	1389776	JNJPEZSLGWTZRW-MDZDMXLPSA-N	272.731	4.735	30	50	CJEA	
O=C(/C=C/c1ccc(-c2ccccc2)o1)c1cccs1	4076133	CEKDKNAMOGXZNM-CSKARUKUSA-N	280.348	4.904	30	50	CJEA	
CCCCCCC[C@H](C)Nc1ccc2c(c1)CCN2	101018685	YMRORKKLVPSSER-AWEZNQCLSA-N	260.425	4.816	30	50	CJEA	
O=C1/C(=C\c2cccc(Cl)c2)CCc2ccccc21	214580	BVMZKGRVXZKTJZ-UVTDQMKNSA-N	268.743	4.553	30	50	CJEA	
Cc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2Cl)o1	467719	KTMPGMGAQPANCB-BQYQJAHWSA-N	296.153	4.703	30	50	CJEA	
Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1	101025	SGVXJWPZLXLKNG-CAOOACKPSA-N	280.154	4.758	30	50	CJEA	
Fc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1	100042120	SKINGSYJSAIDBA-CAOOACKPSA-N	268.118	4.883	30	50	CJEA	
Cc1ccc(O)c(/N=C/c2ccc(Cl)cc2Cl)c1	2143569	JUZSIJIMMODFMA-CAOOACKPSA-N	280.154	4.758	30	50	CJEA	
CCCCCCCCCCOc1ccc(C(=O)O)cc1	2163681	NZNICZRIRMGOFG-UHFFFAOYSA-N	278.392	4.904	30	50	CJEA	in-vitro
C=CCOc1ccc([C@@H]2CC(C)=NN2c2ccccc2)cc1	4142637	XTIWLIDDXUKHRL-IBGZPJMESA-N	292.382	4.579	30	50	CJEA	
C=CCCCCCCCCC(=O)CCCCC(=O)O	4822338	USQSWHMDEPIEEL-UHFFFAOYSA-N	268.397	4.507	30	50	CJEA	
COc1cccc(C(=O)/C=C/c2cccc3ccccc23)c1	5068457	UMCIHJJKXFNIND-OUKQBFOZSA-N	288.346	4.745	30	50	CJEA	
C#CCOCc1ccc2ccc3cccc4ccc1c2c34	263617718	PHLBHJYVJNAPAY-UHFFFAOYSA-N	270.331	4.734	30	50	CJEA	in-vitro
Cc1ccc([C@H](C)/N=C(/O)C2=Cc3ccccc3[C@@H]2C)o1	328592637	RFWWXQAKJBKANF-STQMWFEESA-N	281.355	4.806	30	50	CJEA	
Cc1cccc(/N=C2\Nc3cccc4cccc2c34)c1	1298925	JCQJHCYONZQYCK-UHFFFAOYSA-N	258.324	4.652	30	50	CJEA	
c1ccc(N=C2c3ccccc3-c3ccccc32)cc1	1733740	MNOGPVWPYUOUEJ-UHFFFAOYSA-N	255.320	4.836	30	50	CJEA	
CCCCCCCCCCCCCC[C@H](O)C(=O)O	14278035	JGHSBPIZNUXPLA-HNNXBMFYSA-N	272.429	4.523	30	50	CJEA	endogenous,in-man
COc1ccc(/C=N/c2ccc3ccccc3c2)cc1	588051	ZKRQVKVNBHYPNW-CPNJWEJPSA-N	261.324	4.599	30	50	CJEA	
C=CCOC(=O)Nc1c(C(C)C)cccc1C(C)C	2167555	TVCDALDRNBJXRV-UHFFFAOYSA-N	261.365	4.668	30	50	CJEA	
N#Cc1ccccc1-c1cccc(OCc2ccccc2)c1	16946942	QUVXASRYRVROFF-UHFFFAOYSA-N	285.346	4.804	30	50	CJEA	in-vitro
O/N=C1/c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21	17420393	VTNWXOMGUDVHMJ-LGMDPLHJSA-N	298.556	4.854	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC/C2=N\N	28296345	OTWRKZRQJVDSJI-YPHINCNOSA-N	288.479	4.734	30	50	CJEA	
O=C(/C=C/c1ccc(-c2ccccc2)o1)c1ccccc1	4158513	ATYVZTGIQBANCN-ACCUITESSA-N	274.319	4.843	30	50	CJEA	
CCCCCCCCCCCCNC(=O)C(F)(F)Cl	97977029	XXWGURBNDKIVRR-UHFFFAOYSA-N	297.817	4.855	30	50	CJEA	
O=C(/C=C/Nc1ccccc1C(F)(F)F)c1cccs1	2858538	WRJZULCGSOJKKZ-BQYQJAHWSA-N	297.301	4.575	30	50	CJEA	
CCN(CC)c1ccc(/N=C/C=C/c2ccccc2)cc1	3091615	BODGKRNEHJKQCY-NJZAXAGCSA-N	278.399	4.949	30	50	CJEA	
CCCCCCCCCCCCCCCC(N)=O	8689949	HSEMFIZWXHQJAE-UHFFFAOYSA-N	255.446	4.953	30	50	CJEA	endogenous,in-man
CCCCCCCCCCSC(=S)N(C)C	100730537	VGZDKUNJLNADKY-UHFFFAOYSA-N	261.500	4.707	30	50	CJEA	
CCCCc1ccc(N=Cc2ccc(OC)cc2)cc1	254512951	FEIWNULTQYHCDN-UHFFFAOYSA-N	267.372	4.788	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1[C@H](C#N)CC2=O	257345946	NKIRDXHQPLJLPM-DNMCQFIDSA-N	299.458	4.738	30	50	CJEA	
Fc1c(Cl)cc(C(F)(F)F)cc1C(F)(F)F	66330476	UHSWOMNFWAWIOX-UHFFFAOYSA-N	266.543	4.517	30	50	CJEA	
C[C@@]12CCC[C@@H]1[C@H]1CCC3=CC(=O)CC[C@@]3(C)[C@@H]1CC2	256766022	MSEZLHAVPJYYIQ-IEWDOMPSSA-N	272.432	4.908	30	50	CJEA	in-vitro
CN(C)c1ccc(C=Nc2cccc3ccccc23)cc1	254841287	OKDGQUVTVPIUFC-UHFFFAOYSA-N	274.367	4.656	30	50	CJEA	
Cc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1C	2994110	OHUKYTKMVJBLAB-MDZDMXLPSA-N	285.774	4.765	30	50	CJEA	
CCCCCCCC(=O)Nc1ccccc1Cl	2995955	FEYRPSIRRLRAFC-UHFFFAOYSA-N	253.773	4.639	30	50	CJEA	
CC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2Cl)C1	444414	LHFZLBOSEAWBHT-UHFFFAOYSA-N	284.186	4.678	30	50	CJEA	
CCS/C(=N/c1ccccc1)Nc1ccccc1	13132753	MPEOQDWRNNKKCP-UHFFFAOYSA-N	256.374	4.539	30	50	CJEA	
N#C[C@H](c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1	2559835	WSNUGYQSOWOVKG-HXUWFJFHSA-N	297.357	4.573	30	50	CJEA	
C=CC[C@@](C)(c1ccccc1)N(Cc1ccccc1)C(C)=O	23549885	XFQKIRUZAAAITC-FQEVSTJZSA-N	293.410	4.527	30	50	CJEA	
c1ccc2c3c([nH]c2c1)/C(=N/N=C1CCCCC1)CCC3	448284	VBPZCZLTDJPOQH-HEHNFIMWSA-N	279.387	4.613	30	50	CJEA	
C=CCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12	1807490	HEVCVQMYHVGKGB-UHFFFAOYSA-N	295.773	4.548	30	50	CJEA	
C#CC(c1ccccc1)(c1ccccc1)c1ccccc1	71782695	AMZSHJIXZCGCEX-UHFFFAOYSA-N	268.359	4.654	30	50	CJEA	
C(=N/C1c2ccccc2-c2ccccc21)\c1cccs1	2546490	PRXXRENIHHYDGX-XDHOZWIPSA-N	275.376	4.937	30	50	CJEA	
CC1(C)OB(/C=C/c2c(Cl)cccc2Cl)OC1(C)C	203807488	LUZKJTFUZJESEQ-CMDGGOBGSA-N	299.006	4.638	30	50	CJEA	
Cc1cc(C)c(C#N)c(SCc2ccc(Cl)cc2)n1	62502	IUZXSGUVMSCXBF-UHFFFAOYSA-N	288.803	4.516	30	50	CJEA	
C=CCOc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1	5073069	ARYKLOKYKRKPGS-IZZDOVSWSA-N	298.769	4.801	30	50	CJEA	
O=C(/C=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1	4865544	ORCJDCVDGAZOAL-VOTSOKGWSA-N	293.149	4.595	30	50	CJEA	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(O)cc1	5944612	DXRYJTYVYNBKKK-KRXBUXKQSA-N	293.149	4.595	30	50	CJEA	
Cc1ccc(NC(=O)ON=C2CCCCC2)cc1Cl	4583103	YAJFKHCLWZWCBY-UHFFFAOYSA-N	280.755	4.517	30	50	CJEA	
CCCCCCCCn1sc(Cl)c(Cl)c1=O	43352139	PORQOHRXAJJKGK-UHFFFAOYSA-N	282.236	4.577	30	50	CJEA	in-vitro
Clc1ccccc1/C=N/c1ccccc1Cl	2161705	GEEKTJVLYGYBOM-CXUHLZMHSA-N	250.128	4.744	30	50	CJEA	
C=C(C)[C@@H]1CCC(C)=C1COC(=O)Nc1ccccc1	271456	GEDFNLATXSUYOD-HNNXBMFYSA-N	271.360	4.538	30	50	CJEA	biogenic
CC(C)(C=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	2526561	XGWATTXMMMANFJ-UHFFFAOYSA-N	290.447	4.755	30	50	CJEA	in-vitro
O=C(/C=C/Sc1ccccc1)c1ccc(Cl)cc1	4956566	KCFBJWDCLGKMSZ-ZHACJKMWSA-N	274.772	4.829	30	50	CJEA	
CCCCCCC[C@@H](C)Nc1ccc2c(c1)CCN2	101018688	YMRORKKLVPSSER-CQSZACIVSA-N	260.425	4.816	30	50	CJEA	
C[C@@]1(c2ccccc2)[C@@H]2CC[C@@H]2[C@@]2(c3ccccc3)O[C@@]21C	104280420	CCEQRZRYGWSJGQ-FDKIHUSFSA-N	290.406	4.669	30	50	CJEA	
CN1/C(=C\C=N\Cc2ccccc2)C(C)(C)c2ccccc21	136947739	CEARKPPECRZMAB-GRDMYJHDSA-N	290.410	4.569	30	50	CJEA	
C=CCn1c(-c2cccc(C)c2)nc(=S)c2c1CCCC2	4813530	PFASDVJWANZGBM-UHFFFAOYSA-N	296.439	4.653	30	50	CJEA	
Clc1ccc(Cl)c(/N=C/c2cccs2)c1	100394736	TYDQOJGCISIPGK-VGOFMYFVSA-N	256.157	4.806	30	50	CJEA	
CCCCCCCCCC(=O)OCCc1scnc1C	95618233	RUOLKIITSCGKJQ-UHFFFAOYSA-N	297.464	4.678	30	50	CJEA	endogenous,in-man
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@H]1CC/C2=N\N	257346700	OTWRKZRQJVDSJI-ZAUICZRXSA-N	288.479	4.734	30	50	CJEA	
CCC/N=C(/S)Nc1ccc(Nc2ccccc2)cc1	13468698	MPADXQRDLMSCFA-UHFFFAOYSA-N	285.416	4.538	30	50	CJEA	
CCCOc1ccc(N/C(C)=C/C(=O)c2ccccc2)cc1	4819059	YFOXVRKITHQDNQ-CCEZHUSRSA-N	295.382	4.674	30	50	CJEA	
CCCCCCCCCCCCNC(C)(C)/C=N\O	100167272	RWWIBESAKUNJES-SDXDJHTJSA-N	270.461	4.736	30	50	CJEA	
Cc1ccccc1N=Cc1c(O)ccc2ccccc12	254290745	DHMQBAZAQAXKEX-UHFFFAOYSA-N	261.324	4.604	30	50	CJEA	
COc1ccccc1/N=C/c1ccc(Cl)cc1Cl	2171432	LCBJOCQRTFOACV-RQZCQDPDSA-N	280.154	4.753	30	50	CJEA	
CCN1/C(=C\C(=O)c2ccc(C)cc2)Sc2ccccc21	100352828	HRJZWYMHOGUWEJ-LDADJPATSA-N	295.407	4.651	30	50	CJEA	
c1ccc([S+](c2ccccc2)c2ccccc2)cc1	3898186	WLOQLWBIJZDHET-UHFFFAOYSA-N	263.385	4.782	30	50	CJEA	in-vitro
CCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1	5068510	BHSGVFFDBSTANJ-LFYBBSHMSA-N	286.758	4.635	30	50	CJEA	
C=CC[C@H]1CC(C)=C[C@@H](CC=C)N1Cc1ccccc1	22033067	DUUWRFCLVFNONN-MOPGFXCFSA-N	267.416	4.728	30	50	CJEA	
C1C2CC3CC1CC(C2)C3=NN=C1C2CC3CC(C2)CC1C3	4031789	FDTJNYSLUFATSC-UHFFFAOYSA-N	296.458	4.696	30	50	CJEA	
Cn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c2ccccc21	4339520	IBZSKTDUGQRODU-DHZHZOJOSA-N	295.769	4.728	30	50	CJEA	
N#C[C@H](OCc1ccccc1)c1ccc2ccccc2c1	45074643	SLMXQIWKVZNVSR-IBGZPJMESA-N	273.335	4.621	30	50	CJEA	
CCCCCCCn1nc(C)c(C(=O)c2ccccc2)c1C	2495596	SIXIGLWNYFZBHU-UHFFFAOYSA-N	298.430	4.701	30	50	CJEA	
Cc1ccc(-c2ccc(C#N)c(Cl)c2)c(Cl)c1	85476882	GBKPYMIZMYWOJS-UHFFFAOYSA-N	262.139	4.841	30	50	CJEA	in-vitro
CCCCCCCCCCOc1cccc(C(=O)O)c1	2163669	GQQMIUHFDWGLCQ-UHFFFAOYSA-N	278.392	4.904	30	50	CJEA	
COc1ccc(C(=O)/C=C(\C)Nc2ccc(C)c(C)c2)cc1	4819140	RWVFITHZLQAXPP-NTCAYCPXSA-N	295.382	4.511	30	50	CJEA	
CCCCCCCCCCC(=O)n1nnc2ccccc21	94781542	XYGPZNBUETWVNN-UHFFFAOYSA-N	287.407	4.602	30	50	CJEA	
N#CC1(c2ccc(Cl)c(Cl)c2)CCCCC1	36948405	QUQZVJXAKWBZEU-UHFFFAOYSA-N	254.160	4.719	30	50	CJEA	
C=CCc1cc(Cl)ccc1OCCCCN(CC)CC	3000894	FGBIVPWLMSTHGI-UHFFFAOYSA-N	295.854	4.569	30	50	CJEA	
C=CC[C@](C)(c1ccccc1)N(Cc1ccccc1)C(C)=O	23549886	XFQKIRUZAAAITC-HXUWFJFHSA-N	293.410	4.527	30	50	CJEA	
Cc1cc(Cl)ccc1Oc1cccc(C(=O)CC#N)c1	4105452	BUPGHPJNKYLPDQ-UHFFFAOYSA-N	285.730	4.537	30	50	CJEA	
N#Cc1ccc(/C=C/C(=O)Sc2ccc(Cl)cc2)cc1	114578	ZUQBHDVMUNSGQP-BJMVGYQFSA-N	299.782	4.544	30	50	CJEA	
CCCCCCCCCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C	239259329	ZAMBMASBQYCKLB-GVDBMIGSSA-N	281.484	5.068	30	50	CJEA	
CC(C)c1ccc([C@H](C#N)CC(=O)c2ccc(F)cc2)cc1	405986	XCZPBGUTQJSRDW-KRWDZBQOSA-N	295.357	4.829	30	50	CJEA	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1cccs1	4582851	WYBSEBZDXWKGMZ-GQCTYLIASA-N	283.179	4.951	30	50	CJEA	
Clc1ccc(/N=C/c2cccs2)cc1Cl	100039117	JTCHIHMXQKRIMK-VGOFMYFVSA-N	256.157	4.806	30	50	CJEA	
CCCCCCCCCC(=O)Nc1ccc(OC)cc1	3156641	DVEGJMGCKHWXEO-UHFFFAOYSA-N	277.408	4.774	30	50	CJEA	
FC(F)(F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	2516001	ZMAUHKSOLPYPDB-UHFFFAOYSA-N	282.105	4.743	30	50	CJEA	biogenic
N#CCC(c1ccccc1)(c1ccccc1)c1ccccc1	4578612	HIJRINSXBOZPGQ-UHFFFAOYSA-N	283.374	4.935	30	50	CJEA	
O=C(/C=C/c1ccccc1O)c1ccc(Cl)c(Cl)c1	23279575	IBOBRMSYRBEIPM-SOFGYWHQSA-N	293.149	4.595	30	50	CJEA	
CC(C)Oc1ccc([C@@H](CC#N)Cc2ccccc2)cc1	520575	NPLKHELJQDLCST-SFHVURJKSA-N	279.383	4.714	30	50	CJEA	
N#CCCC1(CCC#N)c2ccccc2-c2ccccc21	1661225	COWHDUMHYFLLER-UHFFFAOYSA-N	272.351	4.561	30	50	CJEA	
C=CC[C@@](C)(NCc1ccccc1)c1ccc(C)cc1	4713340	WDUWPOZKUAURIE-LJQANCHMSA-N	265.400	4.576	30	50	CJEA	
CC(=O)/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1	210267	GBPOSTNVMXAPKH-DUXPYHPUSA-N	281.138	4.856	30	50	CJEA	
O=[N+]([O-])c1ccccc1/C=N/c1cc(Cl)ccc1Cl	2171559	UBGSXQYXNMHXCD-LZYBPNLTSA-N	295.125	4.652	30	50	CJEA	
C=C(C)COc1cccc(C(=O)Nc2cccc(C)c2C)c1	6746746	LMDUFTVJAVVHMQ-UHFFFAOYSA-N	295.382	4.511	30	50	CJEA	
CC(C)(C)c1cc(CCCC#N)cc(C(C)(C)C)c1O	2566527	YKWMCNVJJKXPBL-UHFFFAOYSA-N	273.420	4.833	30	50	CJEA	
CCCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1	64858458	OYQMGBPTCMSMAD-UHFFFAOYSA-N	292.379	4.674	30	50	CJEA	in-vitro
Cc1cc(C)n2cc(-c3ccc4ccccc4c3)c(C#N)c2n1	1382820	LWVJWBZAOLFKJW-UHFFFAOYSA-N	297.361	4.643	30	50	CJEA	
CN1/C(=C/C=Nc2ccccc2)C(C)(C)c2ccccc21	252597749	CUWPYPZFLVWSCO-ANNYKINYSA-N	276.383	4.700	30	50	CJEA	
C/C(=C\C(=O)c1ccccc1)Nc1cc(C)ccc1Cl	5091338	UHDGXVIFSNVPDE-ACCUITESSA-N	285.774	4.847	30	50	CJEA	
Cc1cccc(N=Cc2c(O)ccc3ccccc23)c1	257356841	KPOSMMCBBUZMRX-UHFFFAOYSA-N	261.324	4.604	30	50	CJEA	
CCCCCCCCCCCCS/C(=N\C)NC	95902541	ARIJQPZSNXUOMI-UHFFFAOYSA-N	272.502	4.846	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1C=CC2=O	257345721	HAUVDKBDLCXMEG-UEFGCPDKSA-N	272.432	4.764	30	50	CJEA	
Cc1cccc(C(=O)C[C@@H](C#N)c2ccc(Cl)cc2)c1	1397633	GDGAJBJSALLTHE-HNNXBMFYSA-N	283.758	4.529	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@H]1C=CC2=O	257345718	HAUVDKBDLCXMEG-AUTURXRWSA-N	272.432	4.764	30	50	CJEA	
COc1ccc2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1)CC2	84778	CBPVONLZFZEJRD-GXDHUFHOSA-N	298.769	4.561	30	50	CJEA	
N#Cc1c(-c2ccccc2)ccnc1/C=C/c1ccccc1	72447057	YDSQXXJLCFMORD-VAWYXSNFSA-N	282.346	4.791	30	50	CJEA	
CCOc1ccc(/C=N/c2cccc3ccccc23)cc1	244706	HOTXQDXSRGVHKB-XSFVSMFZSA-N	275.351	4.989	30	50	CJEA	
CCCCC#Cc1ccc(NC(=O)c2ccc(C)cc2)cc1	4092919	MLJPOGKNORKVIC-UHFFFAOYSA-N	291.394	4.789	30	50	CJEA	
CS/C(=N\c1ccc(C)cc1)Nc1ccc(C)cc1	13465889	NECQHGLWUJKDAR-UHFFFAOYSA-N	270.401	4.766	30	50	CJEA	
CSc1ccccc1-c1ccc(C#N)c(Cl)c1	85472199	IMTFSJOXTVBOKR-UHFFFAOYSA-N	259.761	4.601	30	50	CJEA	in-vitro
CCCCS/C=C1/C(=O)[C@H]2[C@H](CC[C@H]2C)C1(C)C	71786135	CCSSNXSTPULFHY-ICAXDFQFSA-N	266.450	4.675	30	50	CJEA	
C=C[C@H](CCCCCCCC)n1nnc2ccccc21	106888442	WJLVTZJERSNETJ-OAHLLOKOSA-N	271.408	4.909	30	50	CJEA	
CCOc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1	5073306	PCXPCBWQOBOEAG-IZZDOVSWSA-N	286.758	4.635	30	50	CJEA	
C[C@]12CCC[C@@H]1[C@@H]1CCC3=CC(=O)CC[C@H]3[C@@H]1CC2	254741704	JFEPJTGMGDGPHJ-CWQOZTLDSA-N	258.405	4.518	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC/C2=N\N	257346699	OTWRKZRQJVDSJI-UVIKDHHISA-N	288.479	4.734	30	50	CJEA	
CCCCCCCCCCNC(=O)/C=C/c1ccccc1	102300351	CZAQJGUJKDDKTN-FOCLMDBBSA-N	287.447	4.957	30	50	CJEA	
CCN1C=C/C(=C\C=Nc2ccccc2)c2ccccc21	367808791	QCOTZKGIQOBWFU-ROILFLKXSA-N	274.367	4.826	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1C[C@H]1O[C@H]12	254866776	SAQQLIWLXDUYOI-KCASJNGSSA-N	274.448	4.797	30	50	CJEA	
COc1ccc2c(c1)CC/C(=C\c1ccc(Cl)cc1)C2=O	4547319	WHUMXSJINGHNDG-GXDHUFHOSA-N	298.769	4.561	30	50	CJEA	
CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1Cl	2165555	PYXLGFRIFJEGRL-FNORWQNLSA-N	257.160	4.622	30	50	CJEA	
CCN1/C(=C/C2=CC(=O)CC(C)(C)C2)Sc2ccccc21	4458434	XEXFIPADMPTMPZ-YVLHZVERSA-N	299.439	4.776	30	50	CJEA	
Clc1ccc(/N=C/c2ccccc2)c(Cl)c1	39613922	NGWDQWLRGODIPF-CXUHLZMHSA-N	250.128	4.744	30	50	CJEA	
CCCCCC1CCC(C(=O)Oc2ccc(C#N)cc2)CC1	3151649	JRNQQLWJXYJSRU-UHFFFAOYSA-N	299.414	4.850	30	50	CJEA	
CC[C@]1(C)C[C@@H]([C@@H](CC#N)c2ccc(C)cc2)CCO1	4094009	RCNRIJFAHRFLDF-OKZBNKHCSA-N	271.404	4.588	30	50	CJEA	
Cc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1	19879211	WQXACRXQZKRWLG-JXMROGBWSA-N	256.732	4.545	30	50	CJEA	
Cc1cc([S@@+](CF)c2ccccc2)c(C)c(C)c1C	138248449	DWHKSVIBOKNYOK-LJQANCHMSA-N	275.412	4.884	30	50	CJEA	
CCCC(=O)Nc1sc(C)c(-c2ccc(C)cc2)c1C#N	13327800	FVJQHOKXSNFICR-UHFFFAOYSA-N	298.411	4.642	30	50	CJEA	
N#C[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1	35287406	IAMXKCOKAQTPBM-GFCCVEGCSA-N	262.139	4.649	30	50	CJEA	
CC[C@H](c1ccc(OC)cc1)[C@H](C#N)c1ccc(OC)cc1	71772906	JHXQMIVRDWRWDV-RTBURBONSA-N	295.382	4.505	30	50	CJEA	
C=C(C)C[C@@H](N[C@H](C)c1ccccc1)c1ccco1	236464	CLZVZSIVKCIDEL-GDBMZVCRSA-N	255.361	4.638	30	50	CJEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1c(C)cccc1C)C2	100284555	RQYVEQYHMWXSFR-HNAYVOBHSA-N	283.415	4.624	30	50	CJEA	
Cc1ccc(-c2ccc(C#N)c(Cl)c2)cc1Cl	85476955	NKBQLZOQDSLIIB-UHFFFAOYSA-N	262.139	4.841	30	50	CJEA	in-vitro
C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)C(C)(C)C	2325809574	KUWOQCFFXCZRGU-LDADJPATSA-N	287.432	4.952	30	50	CJEA	
Oc1ccccc1/C=N/c1ccc(Nc2ccccc2)cc1	59521	HUAVUSOCXGZAQJ-XSFVSMFZSA-N	288.350	4.886	30	50	CJEA	
C=CCC(C)(C)C1(c2ccccc2)OCC(C)(C)CO1	399146	QVHLTPQCHDYQRY-UHFFFAOYSA-N	274.404	4.515	30	50	CJEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](C)N	138565838	ZREXGWPJFRJAJU-SWESGNQDSA-N	283.500	4.952	30	50	CJEA	
CC(C)(C)c1ccc(C(=O)/C=C/Nc2ccccc2)cc1	1776110921	GBRCZFHBJNCIFH-BUHFOSPRSA-N	279.383	4.793	30	50	CJEA	
CCCCCCCCCc1ccc(OC[C@@H]2CO2)cc1	1850825	AVKQYWUBGXNBCW-GOSISDBHSA-N	276.420	4.757	30	50	CJEA	
C=C1CCCCCC[C@@H]1OC(=O)Nc1ccccc1	45070373	XMJGFQZVJDJSKO-HNNXBMFYSA-N	259.349	4.514	30	50	CJEA	
CCCCCCCCCC(=O)Nc1ccccc1C(C)=O	106103324	PKCAQEHCIBDDFE-UHFFFAOYSA-N	289.419	4.968	30	50	CJEA	in-vitro
O=C1C=C(Nc2ccccc2)C[C@@H](c2cccc(Cl)c2)C1	378079	QLJDLZZSPAPVJB-CQSZACIVSA-N	297.785	4.783	30	50	CJEA	
C=C(C)C[C@]1(C)C(=O)N(c2ccccc2)c2ccccc21	252550337	SJRXGNICMGMDFY-IBGZPJMESA-N	277.367	4.589	30	50	CJEA	
C=CCc1ccccc1Oc1ccc(C(F)(F)F)cn1	471202	DIIQNPWTBLFUFM-UHFFFAOYSA-N	279.261	4.621	30	50	CJEA	
c1ccc(N=C(c2ccccc2)c2ccccc2)cc1	970365	XVPVLVKWFUYVGT-UHFFFAOYSA-N	257.336	4.856	30	50	CJEA	biogenic
C=C[C@@]12CC[C@H](C(C)C)[C@@H](C1=O)[C@@H]2Sc1ccccc1	101082710	KINHHEWXYBQCNB-MXSMSXNCSA-N	286.440	4.585	30	50	CJEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(Cl)cc1	2993532	MXUHYGTWPGPYMB-ACCUITESSA-N	285.774	4.847	30	50	CJEA	
C=C(C)C[C@@]1(C)C(=O)N(c2ccccc2)c2ccccc21	252550338	SJRXGNICMGMDFY-LJQANCHMSA-N	277.367	4.589	30	50	CJEA	
C1=CC(=Nc2ccccc2)C=CC1=Nc1ccccc1	5737420	QLSPXVTVRFSANN-UHFFFAOYSA-N	258.324	4.658	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C=CC2=O	257345720	HAUVDKBDLCXMEG-OMWFQVSUSA-N	272.432	4.764	30	50	CJEA	
CCO/C(=N/Sc1ccc(Cl)cc1)c1ccccc1	2923552	JQDGORDGTMCXAB-BMRADRMJSA-N	291.803	4.830	30	50	CJEA	
Cc1cc(O)c(C(=O)/C=C/c2cc3ccccc3o2)cc1C	4025938	JTEKWRBWTNXNPR-BQYQJAHWSA-N	292.334	4.651	30	50	CJEA	biogenic
CCCCCCCCCCCCCC[C@@H](O)C(=O)O	14278032	JGHSBPIZNUXPLA-OAHLLOKOSA-N	272.429	4.523	30	50	CJEA	endogenous,in-man
C(=N/C(/N=C/c1ccccc1)c1ccccc1)\c1ccccc1	18039844	VUYRFIIFTJICNA-LKNRODPVSA-N	298.389	4.923	30	50	CJEA	
c1ccc(/N=C(\Oc2ccccc2)c2ccccc2)cc1	95851158	TYLYJDCHOAMDJM-VXPUYCOJSA-N	273.335	4.844	30	50	CJEA	
CCCCCCCCCCCc1nnc(SC)o1	2155815	FNRKPPBJURUWHY-UHFFFAOYSA-N	270.442	4.865	30	50	CJEA	
Cc1ccc(C)c(N=Cc2c(O)ccc3ccccc23)c1	254823151	WFTMMDRADYRWGW-UHFFFAOYSA-N	275.351	4.913	30	50	CJEA	
Cc1cc(C)c(C#N)c(SCc2cccc(Cl)c2)n1	131049	QWMBHCIFVOEMOU-UHFFFAOYSA-N	288.803	4.516	30	50	CJEA	
C=CCn1c(Cc2cccc3ccccc23)nc2ccccc21	1006881	RAJGFLJBHVDREO-UHFFFAOYSA-N	298.389	4.966	30	50	CJEA	
CCCCOc1ccc(/C=N/c2ccc(C)cc2)cc1	18169980	DAZXLRVNORTXSI-XMHGGMMESA-N	267.372	4.925	30	50	CJEA	
C=C[C@@](C)(CCC=C(C)C)OC(=O)c1ccccc1	2015523	BTJXBZZBBNNTOV-KRWDZBQOSA-N	258.361	4.535	30	50	CJEA	endogenous,in-man
CCCCS/C=C1\C[C@@H]2[C@H](C1=O)[C@H](C)CC2(C)C	71786131	PHDZRBFZRPOVMG-UZYPXAJGSA-N	266.450	4.675	30	50	CJEA	
CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O	4095588	PMTMAFAPLCGXGK-JMTMCXQRSA-N	292.419	4.529	30	50	CJEA	biogenic,in-vitro
C[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C#N)cc21	169681481	LKIXWXBIDZMUEG-HNNXBMFYSA-N	290.410	4.851	30	50	CJEA	
O=C1C(c2ccccc2)=C(c2ccccc2)c2ccccc21	1081271	POVRXYLNLVVNGW-UHFFFAOYSA-N	282.342	4.842	30	50	CJEA	biogenic,in-vitro
C=C(C)[C@H]1Cc2c(C)nn(-c3cccc4ccccc34)c2C1	2288409	XNCRZJXBGHVVST-INIZCTEOSA-N	288.394	4.625	30	50	CJEA	
FC(F)c1cc(C(F)(F)F)ccc1C(F)(F)F	2529893	MIVMCFUYTTXKBN-UHFFFAOYSA-N	264.115	4.662	30	50	CJEA	
C=CCn1c2ccccc2c2cc(Br)ccc21	2870928	OFBLBLAGODOPRY-UHFFFAOYSA-N	286.172	4.743	30	50	CJEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(F)cc1	100031709	KQIBIFGOGGLEGX-REZTVBANSA-N	284.117	4.589	30	50	CJEA	
C/C(=C\C(=O)c1ccccc1)Nc1cccc(C)c1C	18189327	DIZUXSHETZKVKR-WYMLVPIESA-N	265.356	4.502	30	50	CJEA	
CC(=O)Nc1ccc(/N=C/c2ccc3ccccc3c2)cc1	65550	WEGWCMMMXRITPB-DEDYPNTBSA-N	288.350	4.549	30	50	CJEA	
CCOc1ccc(/N=C/c2ccc(C(C)C)cc2)cc1	286645	INDMKZKTBZEFCY-CPNJWEJPSA-N	267.372	4.959	30	50	CJEA	
CC(C)Oc1ccc([C@H](CC#N)Cc2ccccc2)cc1	520576	NPLKHELJQDLCST-GOSISDBHSA-N	279.383	4.714	30	50	CJEA	
N#CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1	2040983	FOWHYJUXPOOLJN-UHFFFAOYSA-N	262.139	4.649	30	50	CJEA	
Cc1cccc(Cl)c1NC(=O)ON=C1CCCCC1	4776572	LMWYWXJTRNFJMT-UHFFFAOYSA-N	280.755	4.517	30	50	CJEA	
CCOc1ccccc1N/C(C)=C/C(=O)c1ccc(C)cc1	8574655	IOFQMIZHESWOFV-FYWRMAATSA-N	295.382	4.592	30	50	CJEA	
C=CCc1ccccc1OCc1nc2cc(Cl)ccc2[nH]1	15833519	WQJMDFNBENPLEH-UHFFFAOYSA-N	298.773	4.524	30	50	CJEA	
COc1ccc(/N=C/c2ccc(Cl)c(Cl)c2)cc1	2171287	RFSQWSACKHBEIV-RQZCQDPDSA-N	280.154	4.753	30	50	CJEA	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccc(Cl)cc1	13403917	VGJDFOYMUHZDDA-DYZPHHRXSA-N	289.806	4.661	30	50	CJEA	
CCCCCCCCC[C@H](C(=O)OCC)N1CCCCC1	97973050	VNYWQBIQLDQNRS-QGZVFWFLSA-N	297.483	4.545	30	50	CJEA	
CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)C)cc1	5283873	PVAIXUQSPUNOSS-PHEQNACWSA-N	298.426	4.943	30	50	CJEA	
C=C1CC[C@H]2[C@@H](c3c(C)c(O)c4c(c31)C(=O)[C@H](C)C4)C2(C)C	104402935	BMHPRIPRPDSKRK-PGQWDYDZSA-N	296.410	4.622	30	50	CJEA	
N#Cc1c(OCc2ccccc2Cl)ccc2ccccc12	2891206	CEUYIJCGHGPENH-UHFFFAOYSA-N	293.753	4.944	30	50	CJEA	
C=C(C)[C@H]1CC=C(CN2CCCC[C@@H]2c2cccnc2)CC1	4982735	ZUJWWPBMPOZWGP-AZUAARDMSA-N	296.458	4.911	30	50	CJEA	
O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccccc1	4582835	CTKKGXDAWIAYSA-JSAVKQRWSA-N	274.363	4.907	30	50	CJEA	biogenic
CCCCCO[C@@H](C#N)c1ccc2ccccc2c1	38777465	AFNOPYUTGOKTHI-KRWDZBQOSA-N	253.345	4.611	30	50	CJEA	
Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1	253495784	QXAITBQSYVNQDR-UHFFFAOYSA-N	293.414	4.872	30	50	CJEA	
N#C[C@@H](c1ccccc1)c1ccccc1C(=O)c1ccccc1	3133306	BBWCPPJXHVYXFX-FQEVSTJZSA-N	297.357	4.573	30	50	CJEA	
CC(C)CCSc1nc(-c2cccs2)ccc1C#N	377337	WIFARODEZYFZSU-UHFFFAOYSA-N	288.441	4.820	30	50	CJEA	
Cc1ccc(N=CN(C)Sc2ccccc2)c(C)c1	257356500	INKVZKMKOUGKBG-UHFFFAOYSA-N	270.401	4.602	30	50	CJEA	
O=[N+]([O-])c1ccc(Cl)c(/C=N/c2cccc(Cl)c2)c1	2164895	HSNIEZYEKPMJGR-LZYBPNLTSA-N	295.125	4.652	30	50	CJEA	
N#Cc1ccccc1/N=C1\CCCN1c1cccc(Cl)c1	243400	JMYJQPJXJMGEQS-LVZFUZTISA-N	295.773	4.542	30	50	CJEA	
CC(=O)/C=C/c1ccccc1Oc1ccc(Cl)c(F)c1	169214	JODCITOIRNBODB-VOTSOKGWSA-N	290.721	4.874	30	50	CJEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cccc(C)c1C)C2	100284457	BZGWOKCEFNGSIQ-HNAYVOBHSA-N	283.415	4.624	30	50	CJEA	
Cc1ccc(C(C)C)c(Oc2ccc(C#N)cc2)c1	43928	VFELTWSIOLALSC-UHFFFAOYSA-N	251.329	4.782	30	50	CJEA	
C=CCNc1nc(-c2ccc(Cl)c(Cl)c2)cs1	2380745	NQPIDJVSTSNSPJ-UHFFFAOYSA-N	285.199	4.715	30	50	CJEA	
C[S@+](Cc1ccc(C(F)(F)F)cc1)c1ccccc1	5530333	CJWDGWWYNXHEHP-IBGZPJMESA-N	283.338	4.513	30	50	CJEA	
CCN1C(=CC=Nc2ccccc2)Sc2ccccc21	1857524354	QKBQYYCINFPLRE-UHFFFAOYSA-N	280.396	4.863	30	50	CJEA	
C=CCN(CC=C)CCCOc1cc(C)ccc1C(C)C	3001120	HUOYQADJZICRFW-UHFFFAOYSA-N	287.447	4.561	30	50	CJEA	
Clc1ccc(/C=N/c2ccccc2Cl)cc1	286659	QPVNXZNPFBLCAG-CXUHLZMHSA-N	250.128	4.744	30	50	CJEA	
Oc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1	498042	OKFCZRVABHGWAF-XSFVSMFZSA-N	289.334	4.935	30	50	CJEA	
c1ccc2c(c1)CCC/C2=N\N=C1/CCCc2ccccc21	4567207	BPJMWTWHKFKMMM-FLFKKZLDSA-N	288.394	4.553	30	50	CJEA	
N#Cc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1	113735727	RFBQFWLDUKDOND-UHFFFAOYSA-N	280.330	4.764	30	50	CJEA	
Cc1ccc(/N=C/Nc2ccc(C)cc2C)c(C)c1	13118686	BWNKORZLHTWKHL-UHFFFAOYSA-N	252.361	4.692	30	50	CJEA	in-vitro
C=C(C)C[C@H](N[C@@H](C)c1ccccc1)c1ccco1	236453	CLZVZSIVKCIDEL-HOCLYGCPSA-N	255.361	4.638	30	50	CJEA	
COc1ccccc1[C@@H](CC#N)c1ccc(OC(C)C)cc1	486318	JJPINWWEZNDKRO-KRWDZBQOSA-N	295.382	4.528	30	50	CJEA	biogenic
C=C(C)Cn1c(/C=C/c2ccccc2)nc2ccccc21	3904649	VUJUCFPTZUAWIC-OUKQBFOZSA-N	274.367	4.783	30	50	CJEA	
C=CCSc1ccccc1C(=O)Nc1ccccc1CC	6743052	WGMULIGOHVPBTI-UHFFFAOYSA-N	297.423	4.779	30	50	CJEA	
CCCCCCCCCCCCC[C@@H](O)CC(=O)OC	8436864	YBTWUESFQWFDMR-MRXNPFEDSA-N	286.456	4.612	30	50	CJEA	biogenic,in-vitro
C=CC[C@](C)(NCc1ccccc1)c1ccc(C)cc1	4713341	WDUWPOZKUAURIE-IBGZPJMESA-N	265.400	4.576	30	50	CJEA	
C[Si](C)(C)[C@]1(C=O)CC1(c1ccccc1)c1ccccc1	169828982	AXHZLPFXKODVGO-SFHVURJKSA-N	294.470	4.654	30	50	CJEA	
O=[N+]([O-])c1cccc(/N=C/c2ccc(Cl)cc2Cl)c1	561363	AJDHQHRQKQFAEZ-LZYBPNLTSA-N	295.125	4.652	30	50	CJEA	
Cc1ccc(N/C(=N\O)c2ccc(Cl)cc2Cl)cc1	4982473	CKXBLQPHJJNOFK-UHFFFAOYSA-N	295.169	4.550	30	50	CJEA	
CCCCCCCC[C@@H]1OC[C@@H](c2ccccc2)O1	3075527	OBYOJWLRYUVNMX-DLBZAZTESA-N	262.393	4.851	30	50	CJEA	
C[C@]12CCC[C@@H]1[C@@H]1CCC3=CC(=O)CC[C@H]3[C@H]1CC2	254741705	JFEPJTGMGDGPHJ-DUQPFJRNSA-N	258.405	4.518	30	50	CJEA	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/Nc1nc3ccccc3s1)C2	4771194	DSUZRVNQKPGKQB-XKDIDDNBSA-N	299.443	4.910	30	50	CJEA	
N#Cc1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1	450673	CUWZNABYGMMDBZ-UHFFFAOYSA-N	295.345	4.564	30	50	CJEA	
Clc1ccc(/C=N/c2ccc(Br)cc2)cc1	2162072	TXWQGAMPPNBAPT-CXUHLZMHSA-N	294.579	4.853	30	50	CJEA	
Clc1ccccc1/C=N/c1ccc(Br)cc1	60202	WVTOIXOAFYERPY-CXUHLZMHSA-N	294.579	4.853	30	50	CJEA	
c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1	3874013	FUPAJKKAHDLPAZ-UHFFFAOYSA-N	287.366	4.898	30	50	CJEA	
O=C(/C=C/Nc1cccc(Cl)c1Cl)c1cccs1	609082	MNZPVCBZHIXGTC-VOTSOKGWSA-N	298.194	4.863	30	50	CJEA	
Cc1ccc(C(=O)c2ccccc2/N=C\c2ccccc2)cc1	5794152	DPPGWAZUVKVBSQ-JCMHNJIXSA-N	299.373	4.977	30	50	CJEA	
CC(C)=NOCCN1c2ccccc2Sc2ccccc21	45069044	KGCZKMUBAZPPAW-UHFFFAOYSA-N	298.411	4.702	30	50	CJEA	
CC1=C(c2ccccc2)C(c2ccccc2)=C(C)C1=O	1674474	SOXYIWTUKPMWCG-UHFFFAOYSA-N	260.336	4.517	30	50	CJEA	
COc1ccccc1[C@H](CC#N)c1ccc(OC(C)C)cc1	486317	JJPINWWEZNDKRO-QGZVFWFLSA-N	295.382	4.528	30	50	CJEA	biogenic
CC(C)(C)c1ccc(Oc2cccc(C#N)c2C#N)cc1	103733	RTLLIMBAAJJMLB-UHFFFAOYSA-N	276.339	4.520	30	50	CJEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(C)cc1	16292624	NLLIEGDMPFTODE-ACCUITESSA-N	285.774	4.847	30	50	CJEA	
CC(C)c1ccc(/C(O)=C/C(=O)c2ccccc2)cc1	100514765	SILUULRPHJQGNW-PDGQHHTCSA-N	266.340	4.592	30	50	CJEA	
C(=N/N=C(c1ccccc1)c1ccccc1)\c1ccccc1	4529784	VEBKNLDTCCZJET-LTGZKZEYSA-N	284.362	4.558	30	50	CJEA	
CSc1cccc(/N=C/c2ccc(Cl)cc2)c1	2162054	SWVHRSVNMFKBJA-MHWRWJLKSA-N	261.777	4.813	30	50	CJEA	
CCCCCCCCCNC(=O)c1ccccc1Cl	2513496	PPBBYFNZRPMKMU-UHFFFAOYSA-N	281.827	4.820	30	50	CJEA	
C=CCOc1ccccc1CNc1ccccc1Cl	5480634	RTGSMATYTARCJO-UHFFFAOYSA-N	273.763	4.517	30	50	CJEA	
O=C(/C=C/c1cccc2ccccc12)c1ccccc1	16451240	DUXOKTVNGKSFTK-BUHFOSPRSA-N	258.320	4.736	30	50	CJEA	
N#CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	92400	NWVCDYRSZJPDJE-UHFFFAOYSA-N	292.165	4.638	30	50	CJEA	
Cc1ccc(C(C)C)c(Oc2ccc(C#N)c(C#N)c2)c1	285425	GQYRGRWSBWFTOZ-UHFFFAOYSA-N	276.339	4.654	30	50	CJEA	
Cc1cc(/C=N/O)c(C)n1-c1ccc(-c2ccccc2)cc1	295226	HINWUPXAMWTYCU-DEDYPNTBSA-N	290.366	4.569	30	50	CJEA	
CCCCCCCCCCNC(=O)c1ccccc1C	97950579	AXOFHDKTESVESQ-UHFFFAOYSA-N	275.436	4.866	30	50	CJEA	
C=CCNc1nc(-c2cccc(Cl)c2)nc2ccccc12	1910686	ZYYGAXJMEWQQHW-UHFFFAOYSA-N	295.773	4.548	30	50	CJEA	
Cc1ccc(C=Nc2cccc(C(F)(F)F)c2)cc1	257346620	WHWYHNGBWSRPOH-UHFFFAOYSA-N	263.262	4.764	30	50	CJEA	
O=C(/C=C/Nc1cc(Cl)cc(Cl)c1)c1cccs1	612214	ORVLYWHRAQSADF-ONEGZZNKSA-N	298.194	4.863	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@@H]1C=CC2=O	257345719	HAUVDKBDLCXMEG-JMHGAPFMSA-N	272.432	4.764	30	50	CJEA	
O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccccc1	449481	CUWXPMUSMZOCAF-MDZDMXLPSA-N	291.272	4.514	30	50	CJEA	
CCCCCCCCCCCCN1CCCC1=O	1849929	NJPQAIBZIHNJDO-UHFFFAOYSA-N	253.430	4.530	30	50	CJEA	biogenic,in-vitro
CC1(C)CC(=O)C=C(Nc2ccc(Cl)c(Cl)c2)C1	7009886	XAILJFZUDSJXMF-UHFFFAOYSA-N	284.186	4.678	30	50	CJEA	
O=C1/C(=C/c2ccccc2F)CC/C1=C\c1ccccc1F	4825958	FGVSGXYJPMHZQB-JOBJLJCHSA-N	296.316	4.795	30	50	CJEA	
C=C[C@@H]1C[C@H]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12	257347812	VHHRQFQTXAZYFB-KKLONTBMSA-N	293.410	4.507	30	50	CJEA	
ClC(Cl)=C(Cl)C#CC(Cl)=C(Cl)Cl	3091469	FPLAKXHVFGMRLT-UHFFFAOYSA-N	284.784	4.761	30	50	CJEA	
C=C(C)c1cccc(NCc2ncc(C(C)(C)C)o2)c1	901508498	FOAPBKNAXUKNIR-UHFFFAOYSA-N	270.376	4.617	30	50	CJEA	
N#Cc1ccc(-c2ccc(-c3ccc(C#N)cc3)s2)cc1	405076	HKDJGRLOXRXWOF-UHFFFAOYSA-N	286.359	4.825	30	50	CJEA	
Clc1ccc(N=Cc2ccccc2Cl)cc1	254711644	PRMCHDFWRMALCQ-UHFFFAOYSA-N	250.128	4.744	30	50	CJEA	
C=C[C@@]12CC[C@H](C(C)C)[C@@H](C1=O)[C@H]2Sc1ccccc1	43198946	KINHHEWXYBQCNB-CYGHRXIMSA-N	286.440	4.585	30	50	CJEA	
C=CCSc1nc(C2CC2)cc(-c2ccccc2)c1C#N	2924222	ZQOFRGLLAMLHAC-UHFFFAOYSA-N	292.407	4.776	30	50	CJEA	
O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1	4693425	KPFZCKDPBMGECB-WGDLNXRISA-N	272.394	4.640	30	50	CJEA	in-vitro
CCc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	259895	JPZIGMWHWAOWNX-DEDYPNTBSA-N	275.351	4.858	30	50	CJEA	
Oc1ccc2ccccc2c1C=Nc1cccc(Cl)c1	252394453	NAOHNCHHOYHAPA-UHFFFAOYSA-N	281.742	4.949	30	50	CJEA	
C/C(=N\c1ccccc1C(F)(F)F)c1nc(C)cs1	4542950	MDUPORPSSBHOKN-GIJQJNRQSA-N	284.306	4.611	30	50	CJEA	
C=C(C)[C@@H]1CC=C(CN2CCCC[C@@H]2c2cccnc2)CC1	4982736	ZUJWWPBMPOZWGP-UYAOXDASSA-N	296.458	4.911	30	50	CJEA	
Brc1ccc(/N=C/C=C/c2ccccc2)cc1	2147100	YUMLRORLYJORNJ-FZHIPVGDSA-N	286.172	4.865	30	50	CJEA	
CCCCCCCCC/C(=N\O)c1ccc(OC)cc1O	100166349	FNIAZZWZJGPTEW-FBMGVBCBSA-N	293.407	4.720	30	50	CJEA	
O=C(/C=C/c1cccc(-c2ccccc2)c1)c1ccncc1	2325725431	JPJSATFEAGGVGV-MDZDMXLPSA-N	285.346	4.645	30	50	CJEA	
Cc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1	13389561	PPHMPCRULIYQPF-WOJGMQOQSA-N	293.395	4.565	30	50	CJEA	biogenic
C=CCSc1ccccc1C(=O)Nc1c(C)cccc1C	6743245	KAVGACBICVLPER-UHFFFAOYSA-N	297.423	4.834	30	50	CJEA	
O=C(/C=C/N1CCCCC1)c1ccc(-c2ccccc2)cc1	1152116	NSGHODSKIHBOGF-DTQAZKPQSA-N	291.394	4.536	30	50	CJEA	
COc1ccc(/C(C)=N/c2ccccc2C(F)(F)F)cc1	4542729	SELLEVWVNJOCAM-RGVLZGJSSA-N	293.288	4.855	30	50	CJEA	
CCCCCCCCCC(=O)N1CCCC[C@H]1C	102997958	QJVGAXNBNSHLSE-OAHLLOKOSA-N	253.430	4.528	30	50	CJEA	
C=C(C)Cn1c(/C=C/c2ccc(F)cc2)nc2ccccc21	4881498	BMJMQNFLBUTJQB-FMIVXFBMSA-N	292.357	4.922	30	50	CJEA	
CN(C)c1ccc(C=Nc2ccc(Cl)cc2Cl)cc1	254699701	VEIYTNNZPCNDOO-UHFFFAOYSA-N	293.197	4.810	30	50	CJEA	
C(=Nn1c2ccccc2c2ccccc21)c1ccccc1	254858320	NQAWGLIDDGDWFD-UHFFFAOYSA-N	270.335	4.677	30	50	CJEA	
Cc1cc(C2CC2)nc(N=C(O)CC2(C)CCCCC2)n1	329771151	JMUAUWVXVFHRET-UHFFFAOYSA-N	287.407	4.611	30	50	CJEA	
C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccccc1	4471908	FZEAVIFAHPIVOS-CPNJWEJPSA-N	293.395	4.646	30	50	CJEA	
N#CC(c1ccccc1)(c1ccccc1)c1ccccc1	4683071	IFLGNTXHZCYIJD-UHFFFAOYSA-N	269.347	4.545	30	50	CJEA	
CC[C@]1(C)C[C@@H]([C@H](CC#N)c2ccc(C)cc2)CCO1	239402733	RCNRIJFAHRFLDF-RCCFBDPRSA-N	271.404	4.588	30	50	CJEA	
C=C[C@@](C)(CCC=C(C)C)OC(=O)/C=C/c1ccccc1	1677832	DPFUEXLIKDHJNB-KQDNUWKFSA-N	284.399	4.934	30	50	CJEA	endogenous,in-man
COc1ccc(C(=O)/C=C/Nc2ccccc2C(C)C)cc1	302392	CVCRALDFGLILRT-OUKQBFOZSA-N	295.382	4.627	30	50	CJEA	
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12	1530981	DOMXUEMWDBAQBQ-WEVVVXLNSA-N	291.438	4.877	30	50	CJEA	fda
Cc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1	4582780	FAPSQWJZKAIXNZ-IZZDOVSWSA-N	256.732	4.545	30	50	CJEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1[C@H](C#N)CC2=O	254628208	NKIRDXHQPLJLPM-JTBPYRKJSA-N	299.458	4.738	30	50	CJEA	
CCCCCc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1	1846166	FKPLKGZEDPCORJ-UHFFFAOYSA-N	290.366	4.955	30	50	CJEA	
CC(C)c1ccc([C@@H](C#N)CC(=O)c2ccc(F)cc2)cc1	405987	XCZPBGUTQJSRDW-QGZVFWFLSA-N	295.357	4.829	30	50	CJEA	
CCCC[P+](CCCC)(CCCC)CC1OCCO1	71790972	UZFMTNNVUZWLQV-UHFFFAOYSA-N	289.420	4.777	30	50	CJEA	in-vitro
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cccc(Cl)c1)C2	100749396	LXVYAEXVRPBIPG-YVEFUNNKSA-N	289.806	4.661	30	50	CJEA	biogenic
Cc1cc(C)cc(Oc2cc(C#N)c3ccccc3n2)c1	619544	XTZVXYODMTTXPU-UHFFFAOYSA-N	274.323	4.516	30	50	CJEA	
C=CCOc1ccccc1CNc1ccc(F)c(Cl)c1	2894034	LFKFIOKQWHZIPA-UHFFFAOYSA-N	291.753	4.656	30	50	CJEA	
C[C@]1(c2ccccc2)C=CC(C(=O)c2ccccc2)=CC1	201149344	QVAHGRZTAUNXLN-FQEVSTJZSA-N	274.363	4.714	30	50	CJEA	
FC(F)(F)c1cccc(C(F)(F)F)c1C(F)(F)F	100542145	RXJLQXXWAYTRIW-UHFFFAOYSA-N	282.105	4.743	30	50	CJEA	
C[Si](C)(C)C#C/C=N/c1ccc(Cl)cc1Cl	195811560	FITYJFGNPKZBTC-VIZOYTHASA-N	270.235	4.577	30	50	CJEA