smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C(=C\C/C=N/c1ccccc1)\C=N/c1ccccc1	104336924	OYTZUGLPJZKBKS-ZBZBLZDQSA-N	248.329	4.738	30	40	BJEB	
C=C(C)CCC[C@@H](C)/C=C\C#Cc1ccccc1	68564184	JZPYUFAUNSGMGF-GJBHZFNWSA-N	238.374	4.977	30	40	BJEB	
C[C@H](/N=C/c1ccc(Cl)cc1)c1ccccc1	17861098	BMKJZUDJOBZDLG-OOIIIRTPSA-N	243.737	4.520	30	40	BJEB	
Cc1ccc(C#Cc2ccc(C(C)(C)C)cc2)cc1	95631494	ZVXHBZNTPKMYEP-UHFFFAOYSA-N	248.369	4.692	30	40	BJEB	
CCCCCCCCCCCCCCC(N)=O	86040350	RQGCQWARLQDMCZ-UHFFFAOYSA-N	241.419	4.563	30	40	BJEB	
CCCCCCCC#Cc1ccc(F)c(C)c1	101733979	AEBKFKXVAJZCOQ-UHFFFAOYSA-N	232.342	4.846	30	40	BJEB	
CCCCCCCC[C@H](CO)CCCC	2528300	FAOVRYZLXQUFRR-CQSZACIVSA-N	214.393	4.536	30	40	BJEB	
C=C(C)C(=O)OCCCCCCCCCCC	2555312	KRLHYNPADOCLAJ-UHFFFAOYSA-N	240.387	4.637	30	40	BJEB	
CCCCCCCC/C=C\CCCOC(C)=O	43068418	DUCVQKMNGSZPAV-KHPPLWFESA-N	240.387	4.637	30	40	BJEB	
CCCCCCCC(=O)c1cccc(Cl)c1	59256133	XKDPVWXRCQCCJZ-UHFFFAOYSA-N	238.758	4.883	30	40	BJEB	
CCCCCCCc1ccc(C(=O)CC)cc1	137664627	UHPXWQLDJPLOGA-UHFFFAOYSA-N	232.367	4.792	30	40	BJEB	
C=C(C)Cc1ccccc1Oc1ccccc1	1848444277	UFSJJTPFZMDLFD-UHFFFAOYSA-N	224.303	4.598	30	40	BJEB	
CC(C)C[C@H](C)/N=C1/C[C@@H]2CC[C@]1(C)C2(C)C	104361663	XBQJSTNIDHSPGU-KIWRYXACSA-N	235.415	4.708	30	40	BJEB	
CC(C)=CC(=O)c1ccccc1-c1ccccc1	575357527	IWOWXQRDXWFRCE-UHFFFAOYSA-N	236.314	4.503	30	40	BJEB	
C=C(C)Cc1ccc(OCCCCCC)cc1	43502472	GYQWTIWGKPMNOU-UHFFFAOYSA-N	232.367	4.764	30	40	BJEB	
C=C1C[C@@H](c2ccccc2)O[C@@H]2C[C@@H](C)CC[C@@H]12	4023467	GLFDCGKHCDCFLI-OSMBCOQSSA-N	242.362	4.509	30	40	BJEB	
C=CCc1c(-c2ccccc2)n(C)c2ccccc12	35905048	PJMZRJFRZNYNQO-UHFFFAOYSA-N	247.341	4.574	30	40	BJEB	
C=C(C)CCC[C@H](C)/C=C/C#Cc1ccccc1	68564181	JZPYUFAUNSGMGF-VDZSZVPASA-N	238.374	4.977	30	40	BJEB	
C=C1[C@H]2CC[C@H](C)[C@]1(C)CCCC2(C)C	2061000082	FJKMAXKEVUKXCV-LNSITVRQSA-N	206.373	4.805	30	40	BJEB	
CCCCCCCCCCCCSCCO	100022444	ZPIRWAHWDCHWLM-UHFFFAOYSA-N	246.460	4.633	30	40	BJEB	
CCCCCCCCCC1OCC(C)(C)CO1	100301430	TVAZTDBLXQIXDZ-UHFFFAOYSA-N	242.403	4.526	30	40	BJEB	
CC(C)CC(C#N)(c1ccccc1)c1ccccc1	67349638	RZUCSURHJVQQOT-UHFFFAOYSA-N	249.357	4.542	30	40	BJEB	
Cc1cccc(/N=C/C=C\c2ccccc2)c1C	17024001	VMXNOIDTGYMKJI-ZFOVROJDSA-N	235.330	4.719	30	40	BJEB	
C=C(C)CCc1c(Cl)cccc1Cl	71795259	HADDGRQESSSVBY-UHFFFAOYSA-N	215.123	4.502	30	40	BJEB	
CCCCCC#Cc1ccc(Cl)c(Cl)c1	95726969	COCCLJPWQGJEEJ-UHFFFAOYSA-N	241.161	4.925	30	40	BJEB	
C=CCCC/C=C/CNCCCCCCCC	100923586	INGPISNRPURSCI-ACCUITESSA-N	237.431	4.849	30	40	BJEB	
CCCCCCCC(=O)c1ccc(F)cc1C	101473850	XTZFRJUAMNZXLL-UHFFFAOYSA-N	236.330	4.677	30	40	BJEB	
CCCCCCCCCC[C@](C)(O)CC	1685633	KPNPVQMWGFMMJE-CQSZACIVSA-N	214.393	4.678	30	40	BJEB	
CCCCCCCCCCCC1=NC[C@H](C)O1	1600163	LBGJZTWGFPNNRZ-AWEZNQCLSA-N	239.403	4.725	30	40	BJEB	
C=C1C[C@H](C)O[C@H](C[C@H](C)CC(C)(C)C)C1	2267083	GDLGVXNDBZLLNX-IHRRRGAJSA-N	224.388	4.573	30	40	BJEB	
CCCCc1ccc2nc(C)cc(N=[N+]=[N-])c2c1	16942246	DRGSBJAKXMHMRA-UHFFFAOYSA-N	240.310	4.828	30	40	BJEB	
CCCCCCCC#Cc1ccc(C)c(F)c1	101735890	VDUTUNLKYNYGRZ-UHFFFAOYSA-N	232.342	4.846	30	40	BJEB	
CCCCCCCC(=O)c1cc(F)cc(F)c1	101472382	PYYFKIYRMQUDAL-UHFFFAOYSA-N	240.293	4.508	30	40	BJEB	
CCCCCCCCC(=O)OC1CCCCC1	1696923	ZXGCFXPVWOGXMA-UHFFFAOYSA-N	240.387	4.613	30	40	BJEB	
CCCCCCCC/C=C\C(F)(F)F	165591806	CJRYMGHGXGHVMC-KTKRTIGZSA-N	208.267	4.856	30	40	BJEB	
C=CCC1(Nc2ccccc2C)CCCCC1	972978	NVERRGKERSIFAL-UHFFFAOYSA-N	229.367	4.686	30	40	BJEB	
C=C(C)C[C@H](Nc1ccccc1F)c1ccco1	377078	LUQNNDRCSJVGOA-AWEZNQCLSA-N	245.297	4.538	30	40	BJEB	
C=CC[C@]1(C)[C@]2(C)[C@H]3CC[C@@H]3[C@@]21c1ccccc1	71785939	JNNAFOIDFJICOX-IECFSIQFSA-N	238.374	4.567	30	40	BJEB	
CCCCC#Cc1ccc(Cl)c(Cl)c1	95633469	CTHROWLKPBAXJL-UHFFFAOYSA-N	227.134	4.535	30	40	BJEB	
C=C(CCC=C(C)C)[C@@H]1CC(C)(C)CO[C@@H]1C	2116061	YNASFNLEVONLOJ-CABCVRRESA-N	236.399	4.740	30	40	BJEB	biogenic
CCCCCCCCC1CCC(C(=O)O)CC1	3117888	VJWVLGWMZNFPGO-UHFFFAOYSA-N	240.387	4.628	30	40	BJEB	
N#CCc1ccc(C2CCCCC2)c2ccccc12	38601502	ZYWCDYMAGYWNQV-UHFFFAOYSA-N	249.357	4.954	30	40	BJEB	in-vitro
C=CCc1ccc(OCCCCC)c(Cl)c1	95732243	FCYZQHCIBYIQSE-UHFFFAOYSA-N	238.758	4.638	30	40	BJEB	
CC(C)[P+](C(C)C)(C(C)C)C(C)C	140055720	ZAOMFOUCOHZIKK-UHFFFAOYSA-N	203.330	4.638	30	40	BJEB	
C=C(C)CCc1cccc(Cl)c1Cl	95902250	KFKHNXBFEKJSHD-UHFFFAOYSA-N	215.123	4.502	30	40	BJEB	
CC(C)CCCCCCCCCCC=O	33606582	OQWNKUAZQSLNSR-UHFFFAOYSA-N	212.377	4.742	30	40	BJEB	endogenous,in-man
C=C(C)C(=O)c1cc2ccccc2c2ccccc12	575242605	ADBSNZODOFJPEQ-UHFFFAOYSA-N	246.309	4.752	30	40	BJEB	
CCCCCCCCCCC/C=C/[N+](=O)[O-]	1583541	FQVYCQNAJYLLDY-OUKQBFOZSA-N	227.348	4.698	30	40	BJEB	
CCCCCCCC#Cc1cc(C)cc(F)c1	101733845	AFZGQLAFFGRVAC-UHFFFAOYSA-N	232.342	4.846	30	40	BJEB	
CCC[C@@](C#N)(c1ccccc1)C1CCCCC1	1716784	QBIUZZGKYDZWCK-QGZVFWFLSA-N	241.378	4.828	30	40	BJEB	
CCCCCCCCC(=O)c1ccc(F)cc1	101474220	WJPODGQEUKQTFO-UHFFFAOYSA-N	236.330	4.759	30	40	BJEB	
CCCCCCCCCCC/C=N/[N+](C)(C)C	104161315	SGZZCLYVPZZBSJ-FOCLMDBBSA-N	241.443	4.599	30	40	BJEB	
C=C1C[C@@H](C)O[C@H](C[C@@H](C)CC(C)(C)C)C1	4827425	GDLGVXNDBZLLNX-MCIONIFRSA-N	224.388	4.573	30	40	BJEB	
C=C(C)CCCc1cccc2ccccc12	95902298	VOXDREPDANYSTK-UHFFFAOYSA-N	210.320	4.739	30	40	BJEB	
C=CCC1(N[C@H](C)c2ccccc2)CCCCC1	3315237	ZBPULEVGLDAPNQ-OAHLLOKOSA-N	243.394	4.616	30	40	BJEB	
CCCCCCCCCCC[C@H](C)C(=O)O	60134695	FZUUHEZQCQGYNX-ZDUSSCGKSA-N	228.376	4.628	30	40	BJEB	
C(C=CNc1ccccc1)=C/C=N/c1ccccc1	1857793043	UDWRJSSBFBSTOO-KPKWFMIVSA-N	248.329	4.571	30	40	BJEB	
Cc1ccccc1/N=C/c1cccc2ccccc12	3152207	FHMICMYDVGYKEE-CPNJWEJPSA-N	245.325	4.899	30	40	BJEB	
Cc1ccc(/N=C/c2ccc(Cl)cc2)c(C)c1	2162041	JCRLYIIUKWHHQV-LICLKQGHSA-N	243.737	4.707	30	40	BJEB	
CCCCCCc1ccc(C(=O)C=C(C)C)cc1	575357744	ZUSRIVSJEHFEBN-UHFFFAOYSA-N	244.378	4.958	30	40	BJEB	
CCCCCC#Cc1cc(C)c(C)cc1C	95726996	HVAOYSKYVYTNOH-UHFFFAOYSA-N	214.352	4.544	30	40	BJEB	
C/C=N\c1ccc(-c2ccc(/N=C/C)cc2)cc1	17156317	DWZLDRNQSCSKTN-CCHMCBCZSA-N	236.318	4.798	30	40	BJEB	
C#CCCCCCCCCCCCCCCO	34564691	KGUYWIWXJCKTGG-UHFFFAOYSA-N	238.415	4.683	30	40	BJEB	
C=C(C)Cc1c(C)cc(C(C)(C)C)cc1C	71795200	HTKAHHGVRDVRBW-UHFFFAOYSA-N	216.368	4.720	30	40	BJEB	
Cc1ccccc1/C=N/c1cccc(Cl)c1C	59518333	DRHVODMZQSPJTG-LICLKQGHSA-N	243.737	4.707	30	40	BJEB	
C=CCc1cc2ccccc2c2ccccc12	3159347	NSULJRWSLUDPNR-UHFFFAOYSA-N	218.299	4.722	30	40	BJEB	
CCCCC#CCCCCCCCCCCO	2555306	CWJKFTYJCIEEDB-UHFFFAOYSA-N	238.415	4.683	30	40	BJEB	
Cc1ccc(C)c(/N=C/c2ccc(Cl)s2)c1	15225743	BCGPMOKPODYBKV-OVCLIPMQSA-N	249.766	4.769	30	40	BJEB	
C=C(Cl)Cc1ccc(CCCCC)cc1	71795068	YCONYDOOMWBBEU-UHFFFAOYSA-N	222.759	4.714	30	40	BJEB	
CCCCCCC/N=N/NC[C@H](C)[C@@H](C)CC	1564098	RECUUJGILCUAKU-KBPBESRZSA-N	241.423	4.596	30	40	BJEB	
C=C(Cl)CCc1cccc(Cl)c1Cl	710670527	UGNBELONNVEXCY-UHFFFAOYSA-N	235.541	4.679	30	40	BJEB	
C=CCCCCCCCOCc1ccccc1	43505082	MWGMSVLOUDWNOY-UHFFFAOYSA-N	232.367	4.730	30	40	BJEB	
CCCCCCCCCC/C=C\COC(C)=O	111413551	UEGGJCHDRZTQMF-SEYXRHQNSA-N	240.387	4.637	30	40	BJEB	
CCCC[C@@H](CC)C[C@H](CC)COCCC#N	71196140	WEFPCHAUCWRXRS-CABCVRRESA-N	239.403	4.549	30	40	BJEB	
CCCCCCCC(=O)c1ccc(C)c(F)c1	101473640	LFOCKGILXNXPEF-UHFFFAOYSA-N	236.330	4.677	30	40	BJEB	
CCCCCCCC(=O)c1ccccc1CC	101473383	QMXDLFLOXJTUFU-UHFFFAOYSA-N	232.367	4.792	30	40	BJEB	
CCCCCCCCCCCOC(=O)CCC	104334424	DPMDQRRFSVRUMR-UHFFFAOYSA-N	242.403	4.861	30	40	BJEB	
CCCCCCCCCCC[C@@H]1OC[C@@H](C)O1	1679862	JFXUQHNNZUFXLD-HUUCEWRRSA-N	242.403	4.669	30	40	BJEB	
CCCCCCCCC(=O)c1ccccc1C	101474665	MBHQFADWIBYMBB-UHFFFAOYSA-N	232.367	4.928	30	40	BJEB	
CCCCCCCC[C@@H]1O[C@H](C)CC(C)(C)O1	100299937	GYOVKTWOJRRTOL-ZIAGYGMSSA-N	242.403	4.667	30	40	BJEB	
CCCCCCCC(=O)c1cccc(C)c1	101474742	WZJFRMFZJLTHMF-UHFFFAOYSA-N	218.340	4.538	30	40	BJEB	
CCCCCCCC(=O)Nc1ccc(CC)cc1	1640157	JGHIMFOVNYEMEP-UHFFFAOYSA-N	247.382	4.548	30	40	BJEB	
CCCCCCCCCCCCSC(=N)N	1666821	KIRRTPIRNCBRPG-UHFFFAOYSA-N	244.448	4.534	30	40	BJEB	
CC(C)(C)CC(C)(S)CC(C)(C)C	33610647	CXUHLUIXDGOURI-UHFFFAOYSA-N	202.407	4.547	30	40	BJEB	
CCCCCCCCOc1ccc(C)cc1	1692759	BYCXSXPCTRWKRR-UHFFFAOYSA-N	220.356	4.734	30	40	BJEB	
CCCCCCC(/C=C/c1ccccc1)=N\O	17060405	ZYTBMGRJYXNZFL-XUPYMNJSSA-N	231.339	4.500	30	40	BJEB	
C=C(C)Cc1ccc(-c2ccccc2)c(F)c1	95902261	GYMUIOYUUJWSGX-UHFFFAOYSA-N	226.294	4.611	30	40	BJEB	
Cc1c(Cl)cccc1/N=C\c1ccc(F)cc1	100104645	VFRXABLEAWBPNG-MFOYZWKCSA-N	247.700	4.538	30	40	BJEB	
CCCCCCCCCC1O[C@@H](C)C[C@H](C)O1	1874398	OCNUOTRVSZJXMO-KBPBESRZSA-N	242.403	4.667	30	40	BJEB	
C[C@@H](/N=C/c1ccc(Cl)cc1)c1ccccc1	16951784	BMKJZUDJOBZDLG-PBSOMRJOSA-N	243.737	4.520	30	40	BJEB	
C=C[C@](C)(O)CCC[C@H](C)CCCC(C)C	2097782	XLIJOVLDKFATNT-CABCVRRESA-N	226.404	4.556	30	40	BJEB	biogenic
CCCCCCCC[C@@H](CO)CCCC	100109467	FAOVRYZLXQUFRR-AWEZNQCLSA-N	214.393	4.536	30	40	BJEB	
CCCCCCCCCCC(=O)CCC	1606025	OWIOJZLDFONFSU-UHFFFAOYSA-N	212.377	4.886	30	40	BJEB	
C=C(Cl)CCc1ccc(C(C)(C)C)cc1	71795082	RIZQQPUJKPQEBY-UHFFFAOYSA-N	222.759	4.669	30	40	BJEB	
C=C(C)[C@@]12CCC[C@@]3(C)[C@@H]1CC[C@@]3(C)C2	1081291	MTBNHGFRLZSOTC-AJNGGQMLSA-N	204.357	4.559	30	40	BJEB	
C=CCc1ccc(CCCCCCC)cc1	100800078	VJVJDPCEHUQCJQ-UHFFFAOYSA-N	216.368	4.928	30	40	BJEB	
C=CC[C@]1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@@H]3[C@]12C	104292806	JNNAFOIDFJICOX-NNPSNHGLSA-N	238.374	4.567	30	40	BJEB	
C=C[C@@](C)(O)CCCCCCCCCCC	2046504	MKHFYXLTDUHRKB-OAHLLOKOSA-N	226.404	4.844	30	40	BJEB	
C=C(Cl)Cc1ccccc1-c1ccccc1	71795158	VDBROMXYHYAAMU-UHFFFAOYSA-N	228.722	4.649	30	40	BJEB	
Cc1ccc(C)c(/N=C/c2c[nH]c3ccccc23)c1	65933	PFROVLAYVAJYHF-YBFXNURJSA-N	248.329	4.535	30	40	BJEB	
CCCCCCCCC[C@H]1CCCCC1=O	109304107	ZHNBPOUVRIXIHC-AWEZNQCLSA-N	224.388	4.886	30	40	BJEB	
CCCCCCCC1(C#N)CCCCC1	1719272	BQYBNILUHIZUAW-UHFFFAOYSA-N	207.361	4.821	30	40	BJEB	
CCCCCCCCS[C@@H](C)CC	2044503	WNRBAEDDPLHDGZ-LBPRGKRZSA-N	202.407	4.879	30	40	BJEB	
Cc1ccc(C)c(/N=C\c2ccc(Cl)s2)c1	103581176	BCGPMOKPODYBKV-NVNXTCNLSA-N	249.766	4.769	30	40	BJEB	
CCCCCCCCCCNC(C)(C)C	109318697	HMIHMLRDFFIIJN-UHFFFAOYSA-N	213.409	4.515	30	40	BJEB	
CCCC[C@H](CC)C[C@@H](CC)COCCC#N	71196139	WEFPCHAUCWRXRS-LSDHHAIUSA-N	239.403	4.549	30	40	BJEB	
CCCCCCCCCCC1O[C@H](C)[C@@H](C)O1	1595737	MEHQMFPAEQUOLK-ZIAGYGMSSA-N	242.403	4.667	30	40	BJEB	
CCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1	100003674	XXUSEPRYHRDKFV-OTVXOJSOSA-N	227.351	4.632	30	40	BJEB	
C=C1CC/C=C(\C)CC[C@H]2[C@H]1CC2(C)C	967541	NPNUFJAVOOONJE-IOMPXFEGSA-N	204.357	4.725	30	40	BJEB	in-vitro
O=C1C=C2CCCCCCCCCC[C@@H]2CC1	5518949	OBRHPKKTTCLTFD-CQSZACIVSA-N	234.383	4.807	30	40	BJEB	
CCCCCCCCCC[C@H](C)C(=O)OCC	60079810	XOCAAAKOROQBGH-AWEZNQCLSA-N	242.403	4.716	30	40	BJEB	
C/C=C/C(=O)c1cc2ccccc2c2ccccc12	575243112	QUAUUWBVMFYZSM-FARCUNLSSA-N	246.309	4.752	30	40	BJEB	
CCCCCCCCCCC(=O)c1ccccn1	100099478	NHAZBLPRJWQVIM-UHFFFAOYSA-N	247.382	4.795	30	40	BJEB	
CC1=CCCC(C)(C)[C@@H]1/C=C\C(=O)CC(C)C	111415939	QLDFUXZWCMSFEO-WHLNPGIBSA-N	234.383	4.540	30	40	BJEB	
CCCCCCCCCCC1O[C@@H](C)[C@H](C)O1	1595736	MEHQMFPAEQUOLK-KBPBESRZSA-N	242.403	4.667	30	40	BJEB	
CCCCCCCN(CCCC)CCCC	100075536	VATIUTJNSBVQMX-UHFFFAOYSA-N	227.436	4.859	30	40	BJEB	
C#C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	65748979	VZHBEOMOYZVQPM-OGFJCPFKSA-N	214.352	4.649	30	40	BJEB	in-vitro
C=C(CCC=C(C)C)[C@H]1CC(C)(C)CO[C@@H]1C	2116059	YNASFNLEVONLOJ-HUUCEWRRSA-N	236.399	4.740	30	40	BJEB	biogenic
CCCC[C@H](CC)C[C@H](CC)COCCC#N	71196141	WEFPCHAUCWRXRS-GJZGRUSLSA-N	239.403	4.549	30	40	BJEB	
Cc1ccc(/N=C\c2ccc(Cl)cc2)c(C)c1	104226711	JCRLYIIUKWHHQV-YVLHZVERSA-N	243.737	4.707	30	40	BJEB	
Clc1cccc(/N=C/C=C\c2ccccc2)c1	17023781	KAWRHCVFQIILQA-YMZVDNRMSA-N	241.721	4.756	30	40	BJEB	
C=CCc1c(C)[nH]c2c(Cl)cccc2c1=S	5730166	DTHPIPLUBUDGON-UHFFFAOYSA-N	249.766	4.588	30	40	BJEB	
C=C(C)CCc1c(C)ccc2ccccc12	95902289	JKQLVEHYFYDSPO-UHFFFAOYSA-N	210.320	4.657	30	40	BJEB	
CCCCC/C(=N\O)c1ccc(C(C)C)cc1	5417754	TUUWFGAZALSTFT-FOCLMDBBSA-N	233.355	4.569	30	40	BJEB	
C=C1C[C@H](c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]12	12653314	GLFDCGKHCDCFLI-BASLNEPJSA-N	242.362	4.509	30	40	BJEB	biogenic
CCCCCCCC#Cc1ccc(F)c(F)c1	101733332	RSYHQXAWSYFBDB-UHFFFAOYSA-N	236.305	4.677	30	40	BJEB	
N#CCCCCCCCCCCCCC#N	2566250	JTOFSXGLSGTDCB-UHFFFAOYSA-N	220.360	4.715	30	40	BJEB	
CCCC/C=C\CCCCCCCC=O	13546064	ANJAOCICJSRZSR-WAYWQWQTSA-N	210.361	4.662	30	40	BJEB	
C=C(CC(Cl)(Cl)Cl)c1ccc(C)cc1	1584797	CNXQYNXHXPOSCT-UHFFFAOYSA-N	249.568	4.769	30	40	BJEB	
C/C(=N/[C@@H](C)CC(C)C)c1ccc(Cl)cc1	104361650	DRIAUPOMKDASET-SPSOFYIISA-N	237.774	4.584	30	40	BJEB	
C(=N\c1ccccc1)\c1cccc2ccccc12	13406347	WNYBWTSSOIEBMP-AQTBWJFISA-N	231.298	4.590	30	40	BJEB	
CCCCCCCCC(=O)c1cccc(OC)c1	100911742	JMODLIDNZIJOQR-UHFFFAOYSA-N	248.366	4.629	30	40	BJEB	
CCCCCCCCCc1ccc(OC)cc1	86047374	YYLMVFZXSKQHTK-UHFFFAOYSA-N	234.383	4.988	30	40	BJEB	
Clc1cccc(/N=C\C=C/c2ccccc2)c1	104163114	KAWRHCVFQIILQA-AFJXRGGSSA-N	241.721	4.756	30	40	BJEB	
CCCCCCC#Cc1ccc(C)cc1C	101735522	NAOMKVUCZHZLPQ-UHFFFAOYSA-N	214.352	4.625	30	40	BJEB	
CCCCCCCCCCCCSCCN	100077086	BMYAJQCQJQBMQL-UHFFFAOYSA-N	245.476	4.599	30	40	BJEB	
C(=C\C=N/c1ccccc1)\C=C/Nc1ccccc1	17285455	UDWRJSSBFBSTOO-VNNQXNQVSA-N	248.329	4.571	30	40	BJEB	
CCCCC#Cc1ccc(C(C)(C)C)cc1	95631483	HTXBMXBNWHCGBV-UHFFFAOYSA-N	214.352	4.526	30	40	BJEB	
CCCCCCCCCCCOC(=O)C(C)C	1602781	ZINZKLWPDCKZJA-UHFFFAOYSA-N	242.403	4.716	30	40	BJEB	
CCCCCCCC[C@H]1OCC(C)(C)[C@@H](C)O1	1672387	UMYOYJPAKYRUOV-KGLIPLIRSA-N	242.403	4.525	30	40	BJEB	
C=C(Cl)Cc1cccc(-c2ccccc2)c1	1848444269	OZBRXDHNLUUTHV-UHFFFAOYSA-N	228.722	4.649	30	40	BJEB	
C=C(C)[C@H]1C[C@H](CC(C)C)O[C@H]1c1ccccc1	4024346	NVMGRFPZTHTFKJ-BBWFWOEESA-N	244.378	4.755	30	40	BJEB	
CCCCCCCC#Cc1ccc(OC)c(F)c1	101733781	WYILKIZTZHYKDU-UHFFFAOYSA-N	248.341	4.546	30	40	BJEB	
CC(C)(/C=C/c1ccccc1)/N=C\c1ccccc1	104236263	ILRGADQUPUFLFF-MYCMRBOKSA-N	249.357	4.598	30	40	BJEB	
C=CCc1ccc(SCCCCC)cc1	95739443	HEZLDFCEICMEJM-UHFFFAOYSA-N	220.381	4.697	30	40	BJEB	
CCc1ccc(/C=N/c2cc(C)ccc2C)s1	63323	NWRGHYQKHXJXSP-MHWRWJLKSA-N	243.375	4.678	30	40	BJEB	
C=CCNC/C(C)=C\CC1=C(C)CCCC1(C)C	3205108	FZDADOUGQPJGIU-ZROIWOOFSA-N	247.426	4.625	30	40	BJEB	
C=C(Cl)Cc1ccc(-c2ccccc2)cc1	71795152	TWJKFLHXQUWFOC-UHFFFAOYSA-N	228.722	4.649	30	40	BJEB	
CCCCCCCC[C@@H](O)CCCCC	1606040	KATMMOGJSFLTOP-AWEZNQCLSA-N	214.393	4.678	30	40	BJEB	
C#Cc1ccc(CCCCCCCC)cc1	2555803	FPSPMWQTTQJAGI-UHFFFAOYSA-N	214.352	4.571	30	40	BJEB	
CCCCCCCC[C@H](O)CCCCC	2528299	KATMMOGJSFLTOP-CQSZACIVSA-N	214.393	4.678	30	40	BJEB	
CCCCCCCC(=O)c1ccc(CC)cc1	59101574	OIHMUGNOVONVLT-UHFFFAOYSA-N	232.367	4.792	30	40	BJEB	
C=C(C)CCc1c(C)c(C)c(C)c(C)c1C	95902306	ZXQBSIAHCQFHKX-UHFFFAOYSA-N	216.368	4.737	30	40	BJEB	
CCCCCCCCCCC1=C(O)C(=O)CC1	100238403	FPFSGDXIBUDDKZ-UHFFFAOYSA-N	238.371	4.692	30	40	BJEB	
CCCCCCC#Cc1ccc(Cl)cc1	100292474	JFIKELCIUKXYPJ-UHFFFAOYSA-N	220.743	4.662	30	40	BJEB	
CC/C=C\CCCCCCCCCC=O	33949609	SPFYVVCZIOLVOK-ARJAWSKDSA-N	210.361	4.662	30	40	BJEB	in-vitro
C=C1C[C@@H](c2ccccc2)O[C@@H]2C[C@H](C)CC[C@@H]12	4023466	GLFDCGKHCDCFLI-ISWURRPUSA-N	242.362	4.509	30	40	BJEB	
CCCCCCCCCC(=O)CCCC	1606037	HLZRTHFXZSWIBW-UHFFFAOYSA-N	212.377	4.886	30	40	BJEB	
CC1(C)CCC/C(=C\c2ccc(Cl)cc2)C1=O	4836917	UROINPCTKGKEHG-ZRDIBKRKSA-N	248.753	4.503	30	40	BJEB	
C=C(C)C[C@@H](Nc1ccc(C)cc1)c1ccco1	355859	TXHVRJWPORGKPC-OAHLLOKOSA-N	241.334	4.707	30	40	BJEB	
CCCCCCCC[C@@H]1C[C@@H](C)CCC1=O	104332543	OABGKJFUCNRUDG-UONOGXRCSA-N	224.388	4.742	30	40	BJEB	
C=C(C)CCC[C@H](C)CCNc1ccccc1	3845677	HEJROILYJCDTMY-HNNXBMFYSA-N	231.383	4.871	30	40	BJEB	biogenic
CCCCCCC#Cc1ccc(F)c(Cl)c1	101734683	JITAWQFNJPOKOR-UHFFFAOYSA-N	238.733	4.801	30	40	BJEB	
CCCCCCCC(=O)c1ccc(F)c(C)c1	101473946	WOIGQFSBNGFVHD-UHFFFAOYSA-N	236.330	4.677	30	40	BJEB	
Cc1ccc(/N=C/c2c[nH]c3ccccc23)c(C)c1	65058	QGRHRWDONJXOLH-VCHYOVAHSA-N	248.329	4.535	30	40	BJEB	
C=C(Cl)CCc1c(Cl)cccc1Cl	71795262	APYOCMMXPKIBCC-UHFFFAOYSA-N	235.541	4.679	30	40	BJEB	
CCCCCCCCc1ccc(O)c(Cl)c1	1621145	WLHBVLZZOJGNGQ-UHFFFAOYSA-N	240.774	4.949	30	40	BJEB	
C=C(C)CCCCc1ccc(Cl)cc1	95902239	IDFCLJFKRGHHIV-UHFFFAOYSA-N	208.732	4.629	30	40	BJEB	
CCCCCCCCNc1ccc(C)cc1	100026118	HMWJFEAMVBDZGJ-UHFFFAOYSA-N	219.372	4.767	30	40	BJEB	
CCCCCCCCCC[C@H]1OCC[C@@H](C)O1	1590092	SVSNSKBPUUAOFQ-CABCVRRESA-N	242.403	4.669	30	40	BJEB	
CCCCCCCCCCC[C@H]1OC[C@H](C)O1	1679863	JFXUQHNNZUFXLD-GJZGRUSLSA-N	242.403	4.669	30	40	BJEB	
C=C(Cl)CCc1ccc2ccccc2c1	71795297	MIRGDJPXMJDIEG-UHFFFAOYSA-N	216.711	4.525	30	40	BJEB	
CCCCCCCN/N=N\C[C@@H](C)[C@@H](C)CC	104195463	RECUUJGILCUAKU-UONOGXRCSA-N	241.423	4.596	30	40	BJEB	
C(=N/c1cccc2ccccc12)\c1cccs1	100039051	XPHQZPFKNMXFGG-LFIBNONCSA-N	237.327	4.652	30	40	BJEB	
C(=N/c1ccccc1)\c1ccc2ccccc2c1	1001768	LOWCAGPWRWKNKE-QGOAFFKASA-N	231.298	4.590	30	40	BJEB	
Fc1ccc(/C=N/c2cccc3ccccc23)cc1	572219	WZFPBVXCBPRPIN-XDHOZWIPSA-N	249.288	4.730	30	40	BJEB	
C=C[C@@](C)(O)CCC[C@H](C)CCCC(C)C	2097778	XLIJOVLDKFATNT-HUUCEWRRSA-N	226.404	4.556	30	40	BJEB	biogenic
CCCCCCCCCCCNCCC	2509153	QRPSACOFSBZHOT-UHFFFAOYSA-N	213.409	4.517	30	40	BJEB	
CCCC[C@@H](CC)C[C@@H](CC)COCCC#N	71196138	WEFPCHAUCWRXRS-HUUCEWRRSA-N	239.403	4.549	30	40	BJEB	
C1CCCCCC[C@H]2O[C@@H]2CCCCCC1	5225582	DAJSMXMRMNHEBW-HUUCEWRRSA-N	224.388	4.839	30	40	BJEB	
C=C(C)[C@@H]1C[C@H](CC(C)C)O[C@H]1c1ccccc1	4024349	NVMGRFPZTHTFKJ-ULQDDVLXSA-N	244.378	4.755	30	40	BJEB	biogenic
C=CCc1cc(/N=N\c2ccccc2)ccc1O	104266276	WIGIMPYROYSUBM-MSUUIHNZSA-N	238.290	4.536	30	40	BJEB	
CCCCCCCCC(=O)c1ccc(C)cc1	101474792	GUDSHNDGECUWOA-UHFFFAOYSA-N	232.367	4.928	30	40	BJEB	
CC1=CCCC(C)(C)[C@H]1/C=C/C(=O)CC(C)C	5766975	QLDFUXZWCMSFEO-HVHJFMEUSA-N	234.383	4.540	30	40	BJEB	
CC1=CCCC(C)(C)[C@@H]1/C=C/C(=O)CC(C)C	5766915	QLDFUXZWCMSFEO-XVJNWHFHSA-N	234.383	4.540	30	40	BJEB	
C=CCc1ccccc1SCCCCC	95739445	SJKYIBCFCUTHSB-UHFFFAOYSA-N	220.381	4.697	30	40	BJEB	
C=CCCC(=O)c1ccc(CCCCCC)cc1	575357633	URUVFKZYHZOEFM-UHFFFAOYSA-N	244.378	4.958	30	40	BJEB	
CCCCc1ccc(/N=C/c2cccs2)cc1	3240720	XJSYPICBBDQVAX-FOWTUZBSSA-N	243.375	4.841	30	40	BJEB	
CC(C)CC(=O)/C=C/C[C@H](C)CC(C)(C)C	2268000	ZFZLHYPRXPPHOH-XOVSCCBYSA-N	224.388	4.620	30	40	BJEB	
CCCCCC#Cc1ccc(CCCC)cc1	95726960	DXHNNOCJDQASES-UHFFFAOYSA-N	228.379	4.961	30	40	BJEB	
CCCCCCCn1c(CC)nc2ccccc21	50861283	KZSFHSFZDDWZDT-UHFFFAOYSA-N	244.382	4.569	30	40	BJEB	
CC(C)(C)C1CCC(=NNc2ccccc2)CC1	4933192	HCQDGNNFQUGKIZ-UHFFFAOYSA-N	244.382	4.691	30	40	BJEB	
C=C(Cl)Cc1ccc(Oc2ccccc2)cc1	43208777	KNPVDHYUBRXPCV-UHFFFAOYSA-N	244.721	4.774	30	40	BJEB	
Cc1cccc(/N=C\C=C\c2ccccc2)c1C	104164297	VMXNOIDTGYMKJI-KHFJBXOGSA-N	235.330	4.719	30	40	BJEB	
CCCCCCCCCCC/C=C\[N+](=O)[O-]	100302993	FQVYCQNAJYLLDY-SEYXRHQNSA-N	227.348	4.698	30	40	BJEB	
CCC[C@](C#N)(c1ccccc1)C1CCCCC1	5561178	QBIUZZGKYDZWCK-KRWDZBQOSA-N	241.378	4.828	30	40	BJEB	
CCCCCCC#Cc1cc(F)cc(Cl)c1	101735242	QONGROYEAFJNBC-UHFFFAOYSA-N	238.733	4.801	30	40	BJEB	
C(=Nc1ccccc1)c1cccc2ccccc12	245241042	WNYBWTSSOIEBMP-UHFFFAOYSA-N	231.298	4.590	30	40	BJEB	
C=C(Cl)CCCc1cc(F)cc(Cl)c1	85650675	SZYNQWXNUVFOAP-UHFFFAOYSA-N	233.113	4.554	30	40	BJEB	
CCCCCC#Cc1ccc(Cl)cc1C	95726966	ZDJRLMQOVDEQJK-UHFFFAOYSA-N	220.743	4.580	30	40	BJEB	
C=C(C)[C@@H]1C[C@@H](CC(C)C)O[C@@H]1c1ccccc1	12654225	NVMGRFPZTHTFKJ-IXDOHACOSA-N	244.378	4.755	30	40	BJEB	biogenic
CCCC/C(CC)=N\N=C(/CC)CCCC	18009642	ICWQGJYCOMTOTK-VCFJNTAESA-N	224.392	4.984	30	40	BJEB	
C/C(=N/O)C1CCCCCCCCCCC1	100087133	FLDNYTWJVJMGNV-SQFISAMPSA-N	225.376	4.757	30	40	BJEB	
CCCCCC/C(=C\c1ccccc1)C(C)=O	145884102	GTNFSYYRJOEDEF-DTQAZKPQSA-N	230.351	4.629	30	40	BJEB	
CCCCCCCC[C@H]1C[C@H](C)CCC1=O	1589894	OABGKJFUCNRUDG-KGLIPLIRSA-N	224.388	4.742	30	40	BJEB	
CCCC(CCC)=NN=C(CCC)CCC	5201792	PFSTVHYGWWMKLJ-UHFFFAOYSA-N	224.392	4.984	30	40	BJEB	
C=C1CC/C=C(\C)CC[C@H]2[C@@H]1CC2(C)C	49586678	NPNUFJAVOOONJE-BLOBHPOZSA-N	204.357	4.725	30	40	BJEB	biogenic,in-vitro
CCCCCCCCn1c(C)nc2ccccc21	97949417	GDYXYOQEKMAOEN-UHFFFAOYSA-N	244.382	4.705	30	40	BJEB	
C=CCCCCCCCCCOC(=O)CCC	4723083	OYBYZUNTJFQBSP-UHFFFAOYSA-N	240.387	4.637	30	40	BJEB	
O=C1C=C2CCCCCCCCCC[C@H]2CC1	1584176	OBRHPKKTTCLTFD-AWEZNQCLSA-N	234.383	4.807	30	40	BJEB	
CCCCCCCCCCCCOCC	1697133	HAOXTAJLDMZCQJ-UHFFFAOYSA-N	214.393	4.944	30	40	BJEB	
CCCCCCC=C(SC)SC	2141603	OXQBHBWAAJFQRQ-UHFFFAOYSA-N	204.404	4.524	30	40	BJEB	
C=C(C)C(=O)c1ccc(CCCCCCC)cc1	14968966	LFTHMBBMKKTEDY-UHFFFAOYSA-N	244.378	4.958	30	40	BJEB	
C=C(C)Cc1ccc(CCCCC)cc1	71795067	KNYLAPQRZNAVFX-UHFFFAOYSA-N	202.341	4.538	30	40	BJEB	
CCCCCCCCC[C@@]1(C)OCC[C@H](C)O1	104368207	GOUPVKANVHSTLR-GJZGRUSLSA-N	242.403	4.669	30	40	BJEB	
CCCCCCCCCCC[C@H]1OC[C@@H](C)O1	1679861	JFXUQHNNZUFXLD-CABCVRRESA-N	242.403	4.669	30	40	BJEB	
N#CC1(c2cccc3ccccc23)CCCCC1	38891194	BPSLHIXVOQWSSO-UHFFFAOYSA-N	235.330	4.565	30	40	BJEB	
CCCCCCCCCC[C@H]1OCC[C@H](C)O1	1590094	SVSNSKBPUUAOFQ-GJZGRUSLSA-N	242.403	4.669	30	40	BJEB	
C(=N/c1ccc2ccccc2c1)\c1cccs1	17147014	VKKYBMKKBWWAQS-LFIBNONCSA-N	237.327	4.652	30	40	BJEB	
C=C(CCC=C(C)C)[C@@H]1CC(C)(C)CO[C@H]1C	2116060	YNASFNLEVONLOJ-GJZGRUSLSA-N	236.399	4.740	30	40	BJEB	biogenic
CCCCCCCCC[C@]1(C)OCC[C@H](C)O1	1678019	GOUPVKANVHSTLR-LSDHHAIUSA-N	242.403	4.669	30	40	BJEB	
CCCCCCCCCCCNCCCC	100074848	BNCIDZMEGPXEPT-UHFFFAOYSA-N	227.436	4.907	30	40	BJEB	
CCCCCCCCCC1O[C@H](C)C[C@@H](C)O1	1874399	OCNUOTRVSZJXMO-ZIAGYGMSSA-N	242.403	4.667	30	40	BJEB	
C(=C\Nc1ccccc1)\C=C\C=N/c1ccccc1	100027696	UDWRJSSBFBSTOO-PTOLXUGZSA-N	248.329	4.571	30	40	BJEB	
CCCCCCCCCCOc1ccc(N)cc1	2007397	XWGJQNKDSHYJID-UHFFFAOYSA-N	249.398	4.788	30	40	BJEB	in-vitro
C[C@@H](/N=C\c1ccc(Cl)cc1)c1ccccc1	104124920	BMKJZUDJOBZDLG-ZSAINHDTSA-N	243.737	4.520	30	40	BJEB	
CCCCCCCCCC1O[C@@H](C)C[C@@H](C)O1	1874397	OCNUOTRVSZJXMO-YIONKMFJSA-N	242.403	4.667	30	40	BJEB	
N#Cc1ccc(Oc2cccc3ccccc23)cc1	21014471	VNBNEQQFOAFZLG-UHFFFAOYSA-N	245.281	4.504	30	40	BJEB	in-vitro
C=C(C)CCC[C@@H](C)CCNc1ccccc1	3845678	HEJROILYJCDTMY-OAHLLOKOSA-N	231.383	4.871	30	40	BJEB	biogenic
SCCCCCCCCCCCCS	33364781	NVUDVUDVVXAWGV-UHFFFAOYSA-N	234.474	4.747	30	40	BJEB	
C(/C=C/C=C/Nc1ccccc1)=N/c1ccccc1	100027701	UDWRJSSBFBSTOO-UFRBDIPQSA-N	248.329	4.571	30	40	BJEB	
CCCC#Cc1ccc(-c2ccccc2)cc1	95632821	VWTQZHMVWQBJCU-UHFFFAOYSA-N	220.315	4.505	30	40	BJEB	
CCCC1CCC(c2ccc(C#N)cc2)CC1	1504545	XXUSEPRYHRDKFV-UHFFFAOYSA-N	227.351	4.632	30	40	BJEB	
CCCCCCCCNC/C=C/c1ccccc1	104155292	PUINGCLHDWQAHU-SDNWHVSQSA-N	245.410	4.650	30	40	BJEB	
CC(C)(/C=C/c1ccccc1)/N=C/c1ccccc1	18178466	ILRGADQUPUFLFF-MNOJGGAQSA-N	249.357	4.598	30	40	BJEB	
CCCCCCCC[C@@H]1OCC(C)(C)[C@@H](C)O1	104359967	UMYOYJPAKYRUOV-ZIAGYGMSSA-N	242.403	4.525	30	40	BJEB	
CCCCCCC#Cc1ccc(CC)cc1	101733687	YQTHIGNEDSYNAW-UHFFFAOYSA-N	214.352	4.571	30	40	BJEB	
CCCCCCCC[C@@H]1C[C@H](C)CCC1=O	1589895	OABGKJFUCNRUDG-ZIAGYGMSSA-N	224.388	4.742	30	40	BJEB	
C=C1C[C@@H](c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]12	4023469	GLFDCGKHCDCFLI-VDNDLQMASA-N	242.362	4.509	30	40	BJEB	
Cc1ccc(Cl)cc1/N=C\c1ccc(F)cc1	104226166	BSBGIOWLRHWSAL-MFOYZWKCSA-N	247.700	4.538	30	40	BJEB	
CCCCCCCCNCc1ccc(CC)cc1	102561848	XRNBGAWRERTTOC-UHFFFAOYSA-N	247.426	4.699	30	40	BJEB	
C=C1C[C@@H](c2ccccc2)O[C@@H]2C[C@@H](C)CC[C@H]12	4023470	GLFDCGKHCDCFLI-NKKGCODLSA-N	242.362	4.509	30	40	BJEB	
CCCCCCCCc1ccc(/C(C)=N/O)cc1	103013998	OTYSWOSFRVSMMT-SAPNQHFASA-N	247.382	4.788	30	40	BJEB	
CCCCCCCC(=O)/C=C/c1ccc(C)cc1	1726431	FYTRZNKYOWWESA-BUHFOSPRSA-N	244.378	4.938	30	40	BJEB	
C(=N\c1cccc2ccccc12)\c1cccs1	17146338	XPHQZPFKNMXFGG-WJDWOHSUSA-N	237.327	4.652	30	40	BJEB	
CCCCCCCCC(=O)c1cccc(F)c1	101474144	RTUDCLMYXWUQAD-UHFFFAOYSA-N	236.330	4.759	30	40	BJEB	
C=C(Cl)CCc1ccc(Cl)cc1Cl	71795094	JJSBRLRCUOVZSV-UHFFFAOYSA-N	235.541	4.679	30	40	BJEB	
C/C=C/C(=O)c1ccc(CCCCCC)cc1	575243177	VBRQQTAHBYPHAJ-XBXARRHUSA-N	230.351	4.568	30	40	BJEB	
Cc1cc(C)c(/N=C/c2sccc2C)c(C)c1	45899	VQGGJLAONLIUMZ-CXUHLZMHSA-N	243.375	4.732	30	40	BJEB	
CCCCCCCCCC/C=C/CC(=O)O	1665926	KYQLBACAKNAOOC-VAWYXSNFSA-N	226.360	4.548	30	40	BJEB	
CC(C)C[C@@H](C)/N=C1/C[C@@H]2CC[C@]1(C)C2(C)C	104361655	XBQJSTNIDHSPGU-YIKKKJQHSA-N	235.415	4.708	30	40	BJEB	
CCCCCCCNCc1ccc(C(C)C)cc1	1998622	GAFOYKDJGKDUTD-UHFFFAOYSA-N	247.426	4.870	30	40	BJEB	
CCc1ccc(/N=C/c2ccc(Cl)s2)cc1	408966776	NZORSFOHBYHCEN-OQLLNIDSSA-N	249.766	4.715	30	40	BJEB	
Cc1ccc(/C=N/c2cccc(Cl)c2C)cc1	59518847	HLIVUNJAJZQMAF-LICLKQGHSA-N	243.737	4.707	30	40	BJEB	
Cc1ccc(C)c(/N=C/c2ccc(Cl)cc2)c1	2162044	WKWIRDOWXFENPG-LICLKQGHSA-N	243.737	4.707	30	40	BJEB	
CCCCCC/C=C\C(F)(F)C(F)(F)F	225245925	UVJWAVWBSWQQBB-FPLPWBNLSA-N	230.220	4.711	30	40	BJEB	
CCCCCCCCNCCCCCCC	100027350	HAEBNPLWJOGFDQ-UHFFFAOYSA-N	227.436	4.907	30	40	BJEB	
Cc1ccc(/C=N/c2ccc(C(C)C)cc2)s1	3239848	SELOKBKADVBLEX-MHWRWJLKSA-N	243.375	4.931	30	40	BJEB	
CCCCCCC(/C=C/c1ccccc1)=N/O	104187854	ZYTBMGRJYXNZFL-OKHIERNBSA-N	231.339	4.500	30	40	BJEB	
CC(C)c1ccc(/N=C/c2cccs2)cc1	3233598	IIGUXQOUPPFCMP-XNTDXEJSSA-N	229.348	4.622	30	40	BJEB	
CCCCCCCC[C@H]1OCC(C)(C)[C@H](C)O1	1672389	UMYOYJPAKYRUOV-KBPBESRZSA-N	242.403	4.525	30	40	BJEB	
CCCCCCCCCCC1O[C@@H](C)[C@@H](C)O1	1595735	MEHQMFPAEQUOLK-YIONKMFJSA-N	242.403	4.667	30	40	BJEB	
CCCCCCC#Cc1ccccc1CC	101733619	UHKUTDHIZRNCRT-UHFFFAOYSA-N	214.352	4.571	30	40	BJEB	
Cc1c(Cl)cccc1/N=C/c1ccc(F)cc1	524263	VFRXABLEAWBPNG-RQZCQDPDSA-N	247.700	4.538	30	40	BJEB	
CCCCCCC#Cc1cccc(Cl)c1	101733203	IANUJGOEFGHJDS-UHFFFAOYSA-N	220.743	4.662	30	40	BJEB	
CCCCCCCCCC[C@@H](C)C(=O)OCC	60079806	XOCAAAKOROQBGH-CQSZACIVSA-N	242.403	4.716	30	40	BJEB	
CCCCCCCCOC(=O)c1cccc(C)c1	1670477	HGEOTNHWCJQOTI-UHFFFAOYSA-N	248.366	4.512	30	40	BJEB	
CCCCCCCCCCCCN(C)N=O	40454281	QPUKANZXOGADOB-UHFFFAOYSA-N	228.380	4.521	30	40	BJEB	in-vitro
C=CCOC(=O)CCCCCCCCCCC	80859436	ZQMAPKVSTSACQB-UHFFFAOYSA-N	240.387	4.637	30	40	BJEB	
C=C(C)CCCc1cccc(C(F)(F)F)c1	952961516	XFHKSBQSXUWKLG-UHFFFAOYSA-N	228.257	4.604	30	40	BJEB	
CCCCCCCC(=O)c1cc(C)ccc1C	101473078	YRZAXHOEVLZSGV-UHFFFAOYSA-N	232.367	4.847	30	40	BJEB	
CCCCCCCC(=O)O[C@H](CC)CCCC	1608738	XIWKFLBGDLYRDD-CQSZACIVSA-N	242.403	4.859	30	40	BJEB	
[N-]=[N+]=Nc1c(Cl)cc(Cl)cc1Cl	31430939	QSSMLRAMCCMGQG-UHFFFAOYSA-N	222.462	4.589	30	40	BJEB	in-vitro
CCCCCCCCCC(C)(C)S	59750356	FRQQKWGDKVGLFI-UHFFFAOYSA-N	202.407	4.836	30	40	BJEB	
Cc1ccc(/N=C\c2ccc(F)cc2)cc1Cl	104226202	YXESCEIOCSLSHP-MFOYZWKCSA-N	247.700	4.538	30	40	BJEB	
CCCCCCCC(=O)c1cc(F)ccc1C	101474058	XWYNKIUMHCHJNH-UHFFFAOYSA-N	236.330	4.677	30	40	BJEB	
CCC[C@](C#N)(C1=CCCCC1)c1ccccc1	1716786	IIUAGEDXDIXUEX-QGZVFWFLSA-N	239.362	4.748	30	40	BJEB	
C/C=N/c1ccc(-c2ccc(/N=C/C)cc2)cc1	104250342	DWZLDRNQSCSKTN-SCGPFSFSSA-N	236.318	4.798	30	40	BJEB	
CC(C)C[C@@H](C)/N=C1\C[C@@H]2CC[C@]1(C)C2(C)C	104361658	XBQJSTNIDHSPGU-RESLMTNLSA-N	235.415	4.708	30	40	BJEB	
N#Cc1cccc(Oc2cccc3ccccc23)c1	90567850	NOUMVXHOGLJHEH-UHFFFAOYSA-N	245.281	4.504	30	40	BJEB	
CCCCCCCCCc1ccc(N)cc1	2390981	FDECURPHVMNAKO-UHFFFAOYSA-N	219.372	4.562	30	40	BJEB	
C=C1C=C[C@H](C(C)C)CCC(C)=CCC1	299805026	GAIBLDCXCZKKJE-HNNXBMFYSA-N	204.357	4.891	30	40	BJEB	in-vitro
CCCCCCCC[C@H]1O[C@@H](C)CC(C)(C)O1	1584068	GYOVKTWOJRRTOL-KBPBESRZSA-N	242.403	4.667	30	40	BJEB	
C=CCCCc1ccc(Cl)c(Cl)c1	404421629	CHFMPJVCKKILOU-UHFFFAOYSA-N	215.123	4.502	30	40	BJEB	
CCCCCCCC#Cc1ccc(OCC)cc1	101733596	JNBAXBKBBDCPLP-UHFFFAOYSA-N	244.378	4.797	30	40	BJEB	
CCCCCCCCCC[C@@H]1OCC[C@H](C)O1	100302322	SVSNSKBPUUAOFQ-LSDHHAIUSA-N	242.403	4.669	30	40	BJEB	
CCCCCCCCCC(=O)Nc1ccccc1	2181331	FGFCGFFGAXRCJG-UHFFFAOYSA-N	247.382	4.766	30	40	BJEB	
CCCCCCCCCOc1ccc(C=O)cc1	2584519	OZWJLGGZWZZBKK-UHFFFAOYSA-N	248.366	4.629	30	40	BJEB	in-vitro
C=C(C)CCc1ccc(-c2ccccc2)cc1	95902224	COLSHKWISLFDMH-UHFFFAOYSA-N	222.331	4.862	30	40	BJEB	
C(=C\C/C=N/c1ccccc1)\C=N\c1ccccc1	138907798	OYTZUGLPJZKBKS-VNJDKWSYSA-N	248.329	4.738	30	40	BJEB	
C=C(C)CCCc1ccc(Cl)c(Cl)c1	952961487	NHDSSFQCTTZYQA-UHFFFAOYSA-N	229.150	4.892	30	40	BJEB	
CCCCCCCCCC[N+]1([O-])CCCCC1	1565874	BPFOQVIYHIFVRD-UHFFFAOYSA-N	241.419	4.626	30	40	BJEB	
C=C(C)CCc1ccc(Cl)c(Cl)c1	71795247	NVEOKVBXFPRDLZ-UHFFFAOYSA-N	215.123	4.502	30	40	BJEB	
CC(C)(/C=C\c1ccccc1)/N=C\c1ccccc1	104236258	ILRGADQUPUFLFF-ISSFDRLWSA-N	249.357	4.598	30	40	BJEB	
Cc1ccc(/N=C/c2ccccc2C)cc1Cl	8570789	ZVPAMJFZMQQSGO-LICLKQGHSA-N	243.737	4.707	30	40	BJEB	
CCCCC/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C	100366424	ABSJLLUDAGOFTJ-IKRZEOFISA-N	234.383	4.518	30	40	BJEB	
CCCCCCCCCCC/C=N\[N+](C)(C)C	104161311	SGZZCLYVPZZBSJ-NXVVXOECSA-N	241.443	4.599	30	40	BJEB	
C=C(C)C(=O)c1ccc(CCCCCC)cc1	575243147	SYYKKXYYROVJDA-UHFFFAOYSA-N	230.351	4.568	30	40	BJEB	
C=C(C)CCc1cccc(-c2ccccc2)c1	95902223	WZOARTGUHOWOPF-UHFFFAOYSA-N	222.331	4.862	30	40	BJEB	
Cc1cc(C)cc(/N=C/c2c[nH]c3ccccc23)c1	65374	HKDNYQMGCPLVJU-VCHYOVAHSA-N	248.329	4.535	30	40	BJEB	
CCCCCCCCC[N+]1([O-])CCCCCC1	1565884	BFDSRQBGHAQTFO-UHFFFAOYSA-N	241.419	4.626	30	40	BJEB	
CCCCCCCCC(=O)Oc1ccc(C)cc1	3175451	VUQGVZFPLZGXNJ-UHFFFAOYSA-N	248.366	4.651	30	40	BJEB	
CCCCCCCCC[C@@H]1CCCCC1=O	109304104	ZHNBPOUVRIXIHC-CQSZACIVSA-N	224.388	4.886	30	40	BJEB	
CCc1cccc(CC)c1/N=C/c1ccccc1	17023644	MITCTHODAQDVBE-QGOAFFKASA-N	237.346	4.562	30	40	BJEB	
C=C(C)CCc1cc(Cl)cc(Cl)c1	71795253	CJQWWMUVNDSMME-UHFFFAOYSA-N	215.123	4.502	30	40	BJEB	
CCCCCCC#Cc1ccc(C)c(Cl)c1	101732991	ZKDSFSVPFAKETR-UHFFFAOYSA-N	234.770	4.970	30	40	BJEB	
CCCCCCCCCCC[C@@H](O)CC	103582672	CIZOCKPOEXXEHB-AWEZNQCLSA-N	214.393	4.678	30	40	BJEB	
CCCCCCCCCCC[C@@H](C)[N+](C)(C)[O-]	95863935	LSTLKVDCBYTHPD-OAHLLOKOSA-N	243.435	4.870	30	40	BJEB	
C/C=C/C(=O)c1c2ccccc2cc2ccccc12	575242896	VQATZEWHKKVNNM-FARCUNLSSA-N	246.309	4.752	30	40	BJEB	
CCCCCCCC[C@H]1O[C@H](C)CC(C)(C)O1	1584070	GYOVKTWOJRRTOL-KGLIPLIRSA-N	242.403	4.667	30	40	BJEB	
CCCCC#Cc1ccc(-c2ccccc2)cc1	95632815	KERZEQCSHHIQOJ-UHFFFAOYSA-N	234.342	4.895	30	40	BJEB	
CCCCCCCCC(=O)c1ccc(OC)cc1	100922102	HKMYZRGEJASUJM-UHFFFAOYSA-N	248.366	4.629	30	40	BJEB	
C(=C\C=C\Nc1ccccc1)\C=N/c1ccccc1	100027693	UDWRJSSBFBSTOO-UYIRBLPGSA-N	248.329	4.571	30	40	BJEB	
C=C(C)C[C@H](Nc1ccc(C)cc1)c1ccco1	355857	TXHVRJWPORGKPC-HNNXBMFYSA-N	241.334	4.707	30	40	BJEB	
C=C1C[C@H](c2ccccc2)O[C@@H]2C[C@@H](C)CC[C@@H]12	12653311	GLFDCGKHCDCFLI-KKBVYLPWSA-N	242.362	4.509	30	40	BJEB	biogenic
CCCCCCC(=O)/C=C\c1ccc(C)cc1	17125324	FLMJDUYCDIFSJW-SEYXRHQNSA-N	230.351	4.548	30	40	BJEB	
CC1=CCCC(C)(C)[C@H]1/C=C\C(=O)CC(C)C	33953681	QLDFUXZWCMSFEO-CDNLZTBQSA-N	234.383	4.540	30	40	BJEB	
Cc1cccc(/N=C/C=C/c2ccccc2)c1C	17024004	VMXNOIDTGYMKJI-TYUKPDHWSA-N	235.330	4.719	30	40	BJEB	
C=CCc1ccc(-c2ccc(CC=C)cc2)cc1	90735518	ZJKHWIJFMRMDRL-UHFFFAOYSA-N	234.342	4.811	30	40	BJEB	
CCCCCCC#Cc1cccc(C)c1C	101733509	ITLHASKBLXWMQO-UHFFFAOYSA-N	214.352	4.625	30	40	BJEB	
CCCCCCCCC1OCC(C)(CC)CO1	1675381	MGTWNQBWVUQSDF-UHFFFAOYSA-N	242.403	4.526	30	40	BJEB	
C=CCc1cccc(SCCCCC)c1	95739444	BFEULYFLHGJWCW-UHFFFAOYSA-N	220.381	4.697	30	40	BJEB	
C=CCCC(=O)c1ccc(-c2ccccc2)cc1	575357763	ORMPMYUKGBELFT-UHFFFAOYSA-N	236.314	4.503	30	40	BJEB	
CCCCCCCCOc1cccc(F)c1F	100066964	ZHWFPPRUOLEOBE-UHFFFAOYSA-N	242.309	4.704	30	40	BJEB	
CCCCCCCCCC[C@H](CC)CO	2570024	SBAZXXVUILTVKK-AWEZNQCLSA-N	214.393	4.536	30	40	BJEB	
C=C[C@H](/C=C/c1ccc(O)cc1)CCC=C(C)C	21992819	HFGJBFLUJAGDTP-HVHJFMEUSA-N	242.362	4.954	30	40	BJEB	
CC(C)=CC(=O)c1ccc(-c2ccccc2)cc1	232564404	QXFHMDPDAJYIDS-UHFFFAOYSA-N	236.314	4.503	30	40	BJEB	
Cc1ccc(/N=C/c2ccc3ccccc3c2)cc1	1434091	NCZKESZIDOLIRS-CPNJWEJPSA-N	245.325	4.899	30	40	BJEB	
CCCCCCCCC#CCCCCCCO	2579260	UFLJPANUONDNPT-UHFFFAOYSA-N	238.415	4.683	30	40	BJEB	
CCCCCCCCCC/C=C\CC(=O)O	104347692	KYQLBACAKNAOOC-QXMHVHEDSA-N	226.360	4.548	30	40	BJEB	
CCCCCCCCCCC[C@@H]1OC[C@H](C)O1	1679864	JFXUQHNNZUFXLD-LSDHHAIUSA-N	242.403	4.669	30	40	BJEB	
CCCCCCCCCOc1ccc(C#N)cc1	2512555	NVQSMSAYOMJGGY-UHFFFAOYSA-N	245.366	4.688	30	40	BJEB	
CCCCCCCCC(=O)c1cccs1	100911736	KXLVYBJMAKGRJI-UHFFFAOYSA-N	224.369	4.681	30	40	BJEB	
C=C(C)CCC[C@H](C)/C=C\C#Cc1ccccc1	68564179	JZPYUFAUNSGMGF-CGICMKJESA-N	238.374	4.977	30	40	BJEB	
CC(C)(C)c1ccc(/N=C/c2cccs2)cc1	3228100	DNVFXGAXNZHQEP-LFIBNONCSA-N	243.375	4.796	30	40	BJEB	
CCCCCCC(=O)/C=C\C=C\c1ccccc1	16955881	RBJSSKXGUSMQPC-IJYCUAFPSA-N	242.362	4.796	30	40	BJEB	
CC(C)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1	1653031	YEAYMYQESISKPS-UHFFFAOYSA-N	246.394	4.851	30	40	BJEB	
[N-]=[N+]=Nc1cc(Cl)c(Cl)cc1Cl	36984575	DHGVYKADTNTELR-UHFFFAOYSA-N	222.462	4.589	30	40	BJEB	in-vitro
C(=Nc1ccc2ccccc2c1)c1ccccc1	256080990	CKIGNOCMDJFFES-UHFFFAOYSA-N	231.298	4.590	30	40	BJEB	
Cc1cccc(/N=C/c2cccc3ccccc23)c1	3152209	YJWBQQFEVVJWTI-CPNJWEJPSA-N	245.325	4.899	30	40	BJEB	
C(/C=C/C/C=N/c1ccccc1)=N/c1ccccc1	104336930	OYTZUGLPJZKBKS-CXYGYBIGSA-N	248.329	4.738	30	40	BJEB	
C(=N\c1ccc2ccccc2c1)\c1cccs1	103896480	VKKYBMKKBWWAQS-WJDWOHSUSA-N	237.327	4.652	30	40	BJEB	
Cc1ccc(/N=C/c2ccc(F)cc2)cc1Cl	2161735	YXESCEIOCSLSHP-RQZCQDPDSA-N	247.700	4.538	30	40	BJEB	
C=C(C)CCC[C@@H](C)C=CC#Cc1ccccc1	2049241010	JZPYUFAUNSGMGF-KRWDZBQOSA-N	238.374	4.977	30	40	BJEB	
CCCCCCC#CCCCCCCCCO	2555300	BBJUQSUKHMQMSH-UHFFFAOYSA-N	238.415	4.683	30	40	BJEB	
CCCCCCC(/C=C\c1ccccc1)=N\O	17060404	ZYTBMGRJYXNZFL-OFXORYEXSA-N	231.339	4.500	30	40	BJEB	
CCCC/C(CC)=N\N=C(\CC)CCCC	5201790	ICWQGJYCOMTOTK-VMNXYWKNSA-N	224.392	4.984	30	40	BJEB	
C=C(C)[C@@H]1C[C@H](CC(C)C)O[C@@H]1c1ccccc1	12654228	NVMGRFPZTHTFKJ-YESZJQIVSA-N	244.378	4.755	30	40	BJEB	biogenic
CCCCC/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C	13404185	ABSJLLUDAGOFTJ-JFJOFKMZSA-N	234.383	4.518	30	40	BJEB	
C(/C=C/C=C\Nc1ccccc1)=Nc1ccccc1	254303480	UDWRJSSBFBSTOO-HBYDVYBCSA-N	248.329	4.571	30	40	BJEB	
CCCCCCC(/C=C\c1ccccc1)=N/O	104187850	ZYTBMGRJYXNZFL-QGLGPCELSA-N	231.339	4.500	30	40	BJEB	
CCCCCC#Cc1ccc(C(C)C)cc1	95726952	QJSNWTCUXSKLCM-UHFFFAOYSA-N	214.352	4.742	30	40	BJEB	
C=C(C)CSCCC1=C[C@H]2C[C@H](C1)C2(C)C	101020932	RSGMUUPQAIEJAN-KBPBESRZSA-N	236.424	4.678	30	40	BJEB	
Cc1ccc(/N=C/c2cccc3ccccc23)cc1	3152214	NASIRJQTDYNALW-CPNJWEJPSA-N	245.325	4.899	30	40	BJEB	
CCCCCC#Cc1ccc(C)c(Cl)c1	95726866	SRZTUYZAPKRDFU-UHFFFAOYSA-N	220.743	4.580	30	40	BJEB	
C=C(C)Cc1ccc(-c2ccc(F)cc2)cc1	95902262	JGEUXLGCFDLDTA-UHFFFAOYSA-N	226.294	4.611	30	40	BJEB	
CCCCCCCC(=O)/C=C\c1ccc(C)cc1	104131373	FYTRZNKYOWWESA-YPKPFQOOSA-N	244.378	4.938	30	40	BJEB	
CCCCCC#Cc1ccc(OC(C)(C)C)cc1	95726857	XOGIFDFTUXVIAH-UHFFFAOYSA-N	244.378	4.796	30	40	BJEB	
CCCCCCC#Cc1cc(C)ccc1C	101735598	ZSZZGJMACCHAMU-UHFFFAOYSA-N	214.352	4.625	30	40	BJEB	
C=C(C)[C@@]12CCC[C@@]3(C)[C@H]1CC[C@@]3(C)C2	100743803	MTBNHGFRLZSOTC-QPSCCSFWSA-N	204.357	4.559	30	40	BJEB	biogenic
C/C(=N/[C@H](C)CC(C)C)c1ccc(Cl)cc1	104361646	DRIAUPOMKDASET-VSORXJBLSA-N	237.774	4.584	30	40	BJEB	
C=C(C)CCC[C@H](C)C=CC#Cc1ccccc1	2049241011	JZPYUFAUNSGMGF-QGZVFWFLSA-N	238.374	4.977	30	40	BJEB	
CCCCCCCCCCC[n+]1ccccc1	100128176	ZEADHTIGGVKXDB-UHFFFAOYSA-N	234.407	4.505	30	40	BJEB	
CCC[C@H]1CC[C@H](c2ccc(C#N)c(F)c2)CC1	100003419	MEIZMSPIBFTTTE-BETUJISGSA-N	245.341	4.771	30	40	BJEB	
C=CCCC/C=C/CN(CC(C)C)CC(C)C	5380476	YJBDLLUCKUCYPE-ZHACJKMWSA-N	237.431	4.513	30	40	BJEB	
CC(C)C[C@H](C)/N=C1\C[C@@H]2CC[C@]1(C)C2(C)C	104361667	XBQJSTNIDHSPGU-VJBSJNCQSA-N	235.415	4.708	30	40	BJEB	
C=C(C)CCc1ccccc1-c1ccccc1	71795148	XZLMDYCEHGRYDD-UHFFFAOYSA-N	222.331	4.862	30	40	BJEB	
CCCCCCCCCCNCc1ccccc1	1687232	IQQYKULLKVYXCS-UHFFFAOYSA-N	247.426	4.917	30	40	BJEB	
CCCCCC#Cc1cccc(Cl)c1C	95726863	UGHLKXPYZXKKAP-UHFFFAOYSA-N	220.743	4.580	30	40	BJEB	
CCCCCC#Cc1cc(Cl)cc(Cl)c1	95726941	WMXZMXOMTAIGHZ-UHFFFAOYSA-N	241.161	4.925	30	40	BJEB	
CCCCCCCCCCCN1CCCC1	59663519	MTJLYMDSVZWNLM-UHFFFAOYSA-N	225.420	4.613	30	40	BJEB	
C=CCCCCCCCCC(=O)OC(C)(C)C	95830573	RKOBCJCSWMKBEH-UHFFFAOYSA-N	240.387	4.635	30	40	BJEB	
C1CCCCCC[C@@H]2O[C@H]2CCCCCC1	5225578	DAJSMXMRMNHEBW-GJZGRUSLSA-N	224.388	4.839	30	40	BJEB	
C=C(C)[C@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1	100779031	QEBNYNLSCGVZOH-IPYPFGDCSA-N	204.357	4.725	30	40	BJEB	endogenous,in-man
CCCCCCCCCCCCCCNC	106401282	QWERMLCFPMTLTG-UHFFFAOYSA-N	227.436	4.907	30	40	BJEB	in-vitro
CCCCCCCCCCN1CCCCC1	59378196	GRAKHOCSWNZIPQ-UHFFFAOYSA-N	225.420	4.613	30	40	BJEB	
C=C[C@@H](/C=C/c1ccc(O)cc1)CCC=C(C)C	21992817	HFGJBFLUJAGDTP-XVJNWHFHSA-N	242.362	4.954	30	40	BJEB	
CCCCCCCC#Cc1cc(F)ccc1OC	101735795	HDYKLIRUQRMECN-UHFFFAOYSA-N	248.341	4.546	30	40	BJEB	
CCCCCC/C=C/C(F)(F)C(F)(F)F	103530505	UVJWAVWBSWQQBB-BQYQJAHWSA-N	230.220	4.711	30	40	BJEB	
C=C[C@](C)(O)CCCCCCCCCCC	1561978	MKHFYXLTDUHRKB-HNNXBMFYSA-N	226.404	4.844	30	40	BJEB	
CCCCCCCCNCCCCCC	2509155	SKLXFEQHEBALKG-UHFFFAOYSA-N	213.409	4.517	30	40	BJEB	
C=C(F)CCCCCCCCC(=O)OC(C)C	39020720	VTKKSIGINUBGMM-UHFFFAOYSA-N	244.350	4.542	30	40	BJEB	
CCCCc1ccc(C#Cc2ccc(C)cc2)cc1	95633282	OYEPXJUQEOAQEJ-UHFFFAOYSA-N	248.369	4.737	30	40	BJEB	
CCCCCCCCC(F)(F)C(F)(F)F	103525575	JPQFXGPIWCJNSE-UHFFFAOYSA-N	232.236	4.935	30	40	BJEB	
Fc1ccc(/C=N\c2cccc3ccccc23)cc1	100227752	WZFPBVXCBPRPIN-UNOMPAQXSA-N	249.288	4.730	30	40	BJEB	
CCCCCCC[C@H](O)CCCCCC	2509968	FFAQYGTZIMVBFJ-CQSZACIVSA-N	214.393	4.678	30	40	BJEB	biogenic
CCCCCCCC(=O)O[C@@H](CC)CCCC	2045828	XIWKFLBGDLYRDD-AWEZNQCLSA-N	242.403	4.859	30	40	BJEB	
CCCCCc1ccc(C(=O)C=C(C)C)cc1	575358516	BUZFFGFYEAQFIH-UHFFFAOYSA-N	230.351	4.568	30	40	BJEB	
CCCCCCCCCC[C@@H]1OCC[C@@H](C)O1	100302325	SVSNSKBPUUAOFQ-HUUCEWRRSA-N	242.403	4.669	30	40	BJEB	
CCCCCCCOc1ccc(C)cc1C(C)=O	59295493	OYYKFEVQDWUGIK-UHFFFAOYSA-N	248.366	4.547	30	40	BJEB	
C=CC[C@@]1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@@H]3[C@@]21C	104292812	JNNAFOIDFJICOX-QXDIGNSFSA-N	238.374	4.567	30	40	BJEB	
CCCCCCCCC(=O)c1ccccc1OC	101474494	RWDDUKAHRNSORL-UHFFFAOYSA-N	248.366	4.629	30	40	BJEB	
CCCCCCCc1ccc(C(=O)C2CC2)cc1	575357400	HJSLQZBZUUPASG-UHFFFAOYSA-N	244.378	4.792	30	40	BJEB	
CCCCCCCC#Cc1cc(F)ccc1C	101734042	TZMOLPVHHFKFIV-UHFFFAOYSA-N	232.342	4.846	30	40	BJEB	
Clc1cccc(/N=C\C=C\c2ccccc2)c1	104163118	KAWRHCVFQIILQA-GZZPHGLASA-N	241.721	4.756	30	40	BJEB	
CCCCCCCC(=O)c1ccc(C)cc1	2572906	HSOGQHYWHXSDLA-UHFFFAOYSA-N	218.340	4.538	30	40	BJEB	
CCCCCCCCS[C@H](C)CC	1682317	WNRBAEDDPLHDGZ-GFCCVEGCSA-N	202.407	4.879	30	40	BJEB	
C=C(C)Cc1cccc(Oc2ccc(F)cc2)c1	43502469	KDWWCNLKPVIRTN-UHFFFAOYSA-N	242.293	4.737	30	40	BJEB	
CCCCCCCC(=O)c1ccc(F)c(F)c1	59101571	JIVRSQYEHPJKLZ-UHFFFAOYSA-N	240.293	4.508	30	40	BJEB	
CCCCCCCCSC(C)(C)C	1682318	MNLAIIIKXCPPDU-UHFFFAOYSA-N	202.407	4.879	30	40	BJEB	
CCCCCCCCCC(=O)c1ccc(O)cc1	36311189	PKEQJRNMFGPHMC-UHFFFAOYSA-N	248.366	4.716	30	40	BJEB	
CCCCCCC#Cc1cc(C)cc(C)c1	101734879	RWOBTALSPYZSOB-UHFFFAOYSA-N	214.352	4.625	30	40	BJEB	
CCCCCCCCCC[C@@](C)(O)CC	2045862	KPNPVQMWGFMMJE-AWEZNQCLSA-N	214.393	4.678	30	40	BJEB	
Cc1ccc(C#Cc2ccc(C(C)C)cc2)cc1	95633101	LHUJXYPAGWPMFS-UHFFFAOYSA-N	234.342	4.518	30	40	BJEB	
CCCCCCCCCCCCCC[N+](=O)[O-]	115273398	SWSHTNVBBCEYKR-UHFFFAOYSA-N	243.391	4.964	30	40	BJEB	
CCCCCCC(=O)/C=C\C=C/c1ccccc1	5086486	RBJSSKXGUSMQPC-VIYDEIPASA-N	242.362	4.796	30	40	BJEB	
CCCCCCCCCCC[C@H](C)[N+](C)(C)[O-]	1565886	LSTLKVDCBYTHPD-HNNXBMFYSA-N	243.435	4.870	30	40	BJEB	
C=CCc1cc(/N=N/c2ccccc2)ccc1O	4831807	WIGIMPYROYSUBM-WUKNDPDISA-N	238.290	4.536	30	40	BJEB	
CCCCCCCC[C@H]1CC[C@H](C(=O)O)CC1	245224351	VJWVLGWMZNFPGO-HDJSIYSDSA-N	240.387	4.628	30	40	BJEB	
Cc1ccccc1/C=N/c1cc(Cl)ccc1C	8570788	DMCVZRNSMPMDSM-LICLKQGHSA-N	243.737	4.707	30	40	BJEB	
C=C1C[C@H](C)O[C@H](C[C@@H](C)CC(C)(C)C)C1	4827429	GDLGVXNDBZLLNX-RDBSUJKOSA-N	224.388	4.573	30	40	BJEB	
CC(C)=CCC/C(C)=C/CC(C)(C)/C=N/O	2485693	QTVXPFTYJNJXNP-MLRAWEAHSA-N	223.360	4.555	30	40	BJEB	biogenic
C/C(=N\O)C1CCCCCCCCCCC1	83528	FLDNYTWJVJMGNV-FYWRMAATSA-N	225.376	4.757	30	40	BJEB	
C=C(C)CSCCC1=C[C@@H]2C[C@H](C1)C2(C)C	4823482	RSGMUUPQAIEJAN-KGLIPLIRSA-N	236.424	4.678	30	40	BJEB	
CC/C=C/CCCCCCCCCC=O	2569627	SPFYVVCZIOLVOK-ONEGZZNKSA-N	210.361	4.662	30	40	BJEB	in-vitro
CCCCCC#Cc1ccc(Cl)c(C)c1	95726869	IIJPCFIHQKJHIN-UHFFFAOYSA-N	220.743	4.580	30	40	BJEB	
CCCCCCCCC(=O)c1cccc(C)c1	79419715	FOFLAEMLSSTVKT-UHFFFAOYSA-N	232.367	4.928	30	40	BJEB	
CCCCCCCC(=O)c1ccccc1C	101474664	MXCVFDJXMVHCGC-UHFFFAOYSA-N	218.340	4.538	30	40	BJEB	
Cc1cccc(/N=C\C=C/c2ccccc2)c1C	104164292	VMXNOIDTGYMKJI-IYQZDSFBSA-N	235.330	4.719	30	40	BJEB	
CCCCCCCCCCC[C@H](O)CC	2508084	CIZOCKPOEXXEHB-CQSZACIVSA-N	214.393	4.678	30	40	BJEB	
CCCCCCC#Cc1cc(C)c(C)cc1C	101736148	BHUQHARMMCNJRM-UHFFFAOYSA-N	228.379	4.934	30	40	BJEB	
CCCCCCC(=O)/C=C/C=C/c1ccccc1	1728381	RBJSSKXGUSMQPC-XHWVFBAXSA-N	242.362	4.796	30	40	BJEB	
C=C(C)CCCCCCc1ccccc1	95902309	AYRDDKSNPXWRNS-UHFFFAOYSA-N	202.341	4.756	30	40	BJEB	
CCCCCCC#Cc1cccc(Cl)c1C	101732899	XQEYTFFFQOGZIP-UHFFFAOYSA-N	234.770	4.970	30	40	BJEB	
CCCCCCCC#Cc1cc(F)cc(F)c1	101733387	PALHLKMTAWMZRB-UHFFFAOYSA-N	236.305	4.677	30	40	BJEB	
C=CCCC(=O)c1ccccc1-c1ccccc1	575357764	OVIFWTQLSLMETE-UHFFFAOYSA-N	236.314	4.503	30	40	BJEB	
C=C1C[C@H](c2ccccc2)O[C@@H]2C[C@H](C)CC[C@@H]12	12653306	GLFDCGKHCDCFLI-VJUNAUMWSA-N	242.362	4.509	30	40	BJEB	biogenic
C=C(C)CCC[C@@H](C)/C=C/C#Cc1ccccc1	68564186	JZPYUFAUNSGMGF-ZBZNSMLMSA-N	238.374	4.977	30	40	BJEB	
CCCCCCCCCCc1ccco1	95618198	PIBKIYYQPWSUDP-UHFFFAOYSA-N	208.345	4.963	30	40	BJEB	endogenous,in-man
CCCCC#C[C@@](CC)(CC#N)CCCC	2036617	HNGGZJBKJTZMOI-HNNXBMFYSA-N	219.372	4.680	30	40	BJEB	
C=C(Cl)Cc1c(C)c(C)c(C)c(C)c1C	71795192	FFHPAEAGUWHUAL-UHFFFAOYSA-N	222.759	4.524	30	40	BJEB	
C=C(C)CCCCCCOCc1ccccc1	43502355	ABKYLJIZROVMND-UHFFFAOYSA-N	232.367	4.730	30	40	BJEB	
CCCCCCC#Cc1ccc(Cl)c(F)c1	101735325	ZIISOUPLDOIIEV-UHFFFAOYSA-N	238.733	4.801	30	40	BJEB	
C(/C=C/C=C/Nc1ccccc1)=Nc1ccccc1	254303483	UDWRJSSBFBSTOO-LZQZHQDYSA-N	248.329	4.571	30	40	BJEB	
C/C=C/C(=O)c1ccc(CCCCCCC)cc1	14968962	LCSOCUYXJADQCV-RUDMXATFSA-N	244.378	4.958	30	40	BJEB	in-vivo
CCCCCCCCCC[C@@H](CC)CO	2600052	SBAZXXVUILTVKK-CQSZACIVSA-N	214.393	4.536	30	40	BJEB	
CCCCCCC#Cc1ccc(Cl)c(C)c1	101733061	APMKMAOEOCZGHA-UHFFFAOYSA-N	234.770	4.970	30	40	BJEB	
CCCCCCCCNCc1ccc(C)s1	104155308	SXHOWJXYEXZQMC-UHFFFAOYSA-N	239.428	4.507	30	40	BJEB	
CCCCCC/C=C\CCCCCC=O	43061660	AVHNDAZRNRAYTP-FPLPWBNLSA-N	210.361	4.662	30	40	BJEB	
C(=Nc1cccc2ccccc12)c1ccccc1	242575067	NQPYSYDZNCHIQY-UHFFFAOYSA-N	231.298	4.590	30	40	BJEB	
Cc1ccc(/N=C/c2ccc(Cl)s2)cc1C	408964516	CXVBJHFJFFRPNV-OVCLIPMQSA-N	249.766	4.769	30	40	BJEB	
C=C(C)Cc1ccc(Oc2ccccc2)cc1	43208779	LXRTWJFRIGXCQF-UHFFFAOYSA-N	224.303	4.598	30	40	BJEB	
CCCC1CCC(C2CCC(C#N)CC2)CC1	3042020	GPKWICXATIXXQY-UHFFFAOYSA-N	233.399	4.923	30	40	BJEB	
CCCCCCCOC(=O)Nc1ccc(C)cc1	3163830	VEZJZLODFKYULO-UHFFFAOYSA-N	249.354	4.514	30	40	BJEB	
C#CCCCCCCCCC#CCCCC	2579250	GRDDITZXHDRNNP-UHFFFAOYSA-N	218.384	4.934	30	40	BJEB	
Cc1ccc(Cl)cc1/N=C/c1ccc(F)cc1	2162011	BSBGIOWLRHWSAL-RQZCQDPDSA-N	247.700	4.538	30	40	BJEB	
C=CCCC(=O)c1ccc(CCCCC)cc1	575358781	RICSIKGXVHOKIA-UHFFFAOYSA-N	230.351	4.568	30	40	BJEB	
CCCCCCCC/C=C/C(F)(F)F	103530655	CJRYMGHGXGHVMC-MDZDMXLPSA-N	208.267	4.856	30	40	BJEB	
CCCC/C(CC)=N/N=C(\CC)CCCC	17020044	ICWQGJYCOMTOTK-WXUKJITCSA-N	224.392	4.984	30	40	BJEB	
C=C(C)[C@H]1CCC2=CCC[C@H](C)[C@]2(C)C1	100779034	QEBNYNLSCGVZOH-YDHLFZDLSA-N	204.357	4.725	30	40	BJEB	endogenous,in-man
CCCCCCCCCCCC1=NC[C@@H](C)O1	3633633	LBGJZTWGFPNNRZ-CQSZACIVSA-N	239.403	4.725	30	40	BJEB	
C=C1C[C@H](C)O[C@@H](C[C@H](C)CC(C)(C)C)C1	102672745	GDLGVXNDBZLLNX-MELADBBJSA-N	224.388	4.573	30	40	BJEB	
CCCCCCC(=O)/C=C/C=C\c1ccccc1	8642396	RBJSSKXGUSMQPC-AYMWWVTDSA-N	242.362	4.796	30	40	BJEB	
Cc1cc(Cl)ccc1/N=C/c1ccc(F)cc1	2161906	PAXBALQHBZHGLQ-RQZCQDPDSA-N	247.700	4.538	30	40	BJEB	
CCCCCCCCCCC(C)(C)C(=O)O	2571479	DGMAZGHRQYFPHM-UHFFFAOYSA-N	228.376	4.628	30	40	BJEB	in-vitro
C=CCC1(Nc2ccc(F)cc2)CCCCCC1	3315249	YPKQCVGWENBQSC-UHFFFAOYSA-N	247.357	4.907	30	40	BJEB	
C1CCCCCC[C@@H]2O[C@@H]2CCCCCC1	5225585	DAJSMXMRMNHEBW-GASCZTMLSA-N	224.388	4.839	30	40	BJEB	
CCCCN=C=C(c1ccccc1)c1ccccc1	1590086	BEKHBXDVWULZSL-UHFFFAOYSA-N	249.357	4.588	30	40	BJEB	
CCC[C@@](C#N)(C1=CCCCC1)c1ccccc1	5561176	IIUAGEDXDIXUEX-KRWDZBQOSA-N	239.362	4.748	30	40	BJEB	
CCCCCCCCCCC[C@@H](C)C(=O)O	60134692	FZUUHEZQCQGYNX-CYBMUJFWSA-N	228.376	4.628	30	40	BJEB	
C=C1CC/C=C(\C)CC[C@@H]2[C@H]1CC2(C)C	49538667	NPNUFJAVOOONJE-QWAJQTJBSA-N	204.357	4.725	30	40	BJEB	biogenic,in-vitro
CCCCC/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C	103210322	ABSJLLUDAGOFTJ-UMBJVVCDSA-N	234.383	4.518	30	40	BJEB	
C=C1C[C@H](C)O[C@@H](C[C@@H](C)CC(C)(C)C)C1	4827421	GDLGVXNDBZLLNX-HZSPNIEDSA-N	224.388	4.573	30	40	BJEB	
C=CCn1c2ccccc2c2c(C)ccc(C)c21	4051105	PWQUJHYVQSOBJC-UHFFFAOYSA-N	235.330	4.597	30	40	BJEB	
N#Cc1ccc(Oc2ccc3ccccc3c2)cc1	11891247	NSJUWPAVSSARDS-UHFFFAOYSA-N	245.281	4.504	30	40	BJEB	
N#CC1(c2ccc(-c3ccccc3)cc2)CCCC1	260754682	XKXYRWRUNJIQRT-UHFFFAOYSA-N	247.341	4.689	30	40	BJEB	
C(=C\C/C=N\c1ccccc1)\C=N/c1ccccc1	8614820	OYTZUGLPJZKBKS-ZCBOAJTQSA-N	248.329	4.738	30	40	BJEB	
CCCCCCCC#Cc1ccc(F)cc1C	101733916	KGFJNEQVPAYYAV-UHFFFAOYSA-N	232.342	4.846	30	40	BJEB	
C=C1[C@H]2CC[C@@H](C)[C@]1(C)CCCC2(C)C	2061000081	FJKMAXKEVUKXCV-KYOSRNDESA-N	206.373	4.805	30	40	BJEB	
CCCCC#C[C@](CC)(CC#N)CCCC	1707998	HNGGZJBKJTZMOI-OAHLLOKOSA-N	219.372	4.680	30	40	BJEB	
C=CC[C@@]1(C)[C@]2(C)[C@H]3CC[C@@H]3[C@]12c1ccccc1	71785938	JNNAFOIDFJICOX-KFGODFMUSA-N	238.374	4.567	30	40	BJEB	
C/C=N\c1ccc(-c2ccc(/N=C\C)cc2)cc1	18140698	DWZLDRNQSCSKTN-XBMAZEBWSA-N	236.318	4.798	30	40	BJEB	
CCCCCCCCCOC(=O)c1ccccc1	1584026	VUHMHACHBVTPMF-UHFFFAOYSA-N	248.366	4.594	30	40	BJEB	biogenic
CCCCCCCC[N+](C)(C)c1ccccc1	148312939	VPYRFGQIVMVNEM-UHFFFAOYSA-N	234.407	4.614	30	40	BJEB	
C=C(C)CCc1cc(Cl)ccc1Cl	71795258	KCCXPBKBJYBOLZ-UHFFFAOYSA-N	215.123	4.502	30	40	BJEB	
C=C(Cl)CCc1cc(Cl)ccc1Cl	71795093	UKMQPBJUGKHHKH-UHFFFAOYSA-N	235.541	4.679	30	40	BJEB	
C=C(CCC=C(C)C)[C@H]1CC(C)(C)CO[C@H]1C	2116057	YNASFNLEVONLOJ-LSDHHAIUSA-N	236.399	4.740	30	40	BJEB	biogenic
C=C(C)CCc1cccc(Oc2ccccc2)c1	43502544	DTVOEQGNRILBCC-UHFFFAOYSA-N	238.330	4.988	30	40	BJEB	
CCCCC/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C	100366420	ABSJLLUDAGOFTJ-UFDVIRIBSA-N	234.383	4.518	30	40	BJEB	
CC(C)CC(=O)/C=C/C[C@@H](C)CC(C)(C)C	2267998	ZFZLHYPRXPPHOH-BUUCAEBMSA-N	224.388	4.620	30	40	BJEB	
CCCCCCCCCCCCNCCC	59666050	CEKFCJBSYYWXGY-UHFFFAOYSA-N	227.436	4.907	30	40	BJEB	
CCCCCCCCCCCCCCOC=O	85922387	SJBKZSQQFOWRQX-UHFFFAOYSA-N	242.403	4.861	30	40	BJEB	
CCc1cccc(CC)c1/N=C\c1ccccc1	104162260	MITCTHODAQDVBE-AQTBWJFISA-N	237.346	4.562	30	40	BJEB	
C=CCCC/C=C/CN(CCCC)CCCC	5419488	BHAGAKHTNSWRIV-OUKQBFOZSA-N	237.431	4.801	30	40	BJEB	
CCCCC#Cc1cc(Cl)cc(Cl)c1	95632909	BBGJOJVIXHHZIV-UHFFFAOYSA-N	227.134	4.535	30	40	BJEB	
C=CCc1c2ccccc2cc2ccccc12	95884146	USRRYCXZCVGSQG-UHFFFAOYSA-N	218.299	4.722	30	40	BJEB	
CCCCCCCCC/N=C/c1ccc(O)cc1	3100027	GPZRNWFSBISZDO-SAPNQHFASA-N	247.382	4.562	30	40	BJEB	
CCCCC(=O)/C=C/c1ccc2ccccc2c1	2557775	VTXCXMQTOJBXTB-ZRDIBKRKSA-N	238.330	4.612	30	40	BJEB	
CC(=N\c1ccccc1)/C(C)=N/c1ccccc1	18141712	KLYTUKWIWXAUFO-HBKJEHTGSA-N	236.318	4.572	30	40	BJEB	
CCCCCCCCCCCC[S+](C)C	59359855	NCZFYMIPOHPCCG-UHFFFAOYSA-N	231.469	4.785	30	40	BJEB	
CCCCCCCCCCOC(=O)CCCC	104333637	CNLMHVUZVNKYJA-UHFFFAOYSA-N	242.403	4.861	30	40	BJEB	
CCCCCC#Cc1cc(Cl)ccc1C	95726871	NVARLUAJCFQCLJ-UHFFFAOYSA-N	220.743	4.580	30	40	BJEB	
CCCCC/C=C1/C(=O)[C@]2(C)CC[C@H]1C2(C)C	4266280	ABSJLLUDAGOFTJ-MZKQWIHFSA-N	234.383	4.518	30	40	BJEB	
CCCCC/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C	245238718	ABSJLLUDAGOFTJ-SHAKEMSNSA-N	234.383	4.518	30	40	BJEB	
C=C(Cl)Cc1c(C)cc(C(C)(C)C)cc1C	71795196	KUXUMCYJXVZWPE-UHFFFAOYSA-N	236.786	4.896	30	40	BJEB	
C=C(C)Cc1ccc(CCCCCC)cc1	95902275	PXXGSVCRNKITFY-UHFFFAOYSA-N	216.368	4.928	30	40	BJEB	
CC(C)CC#Cc1ccc(-c2ccccc2)cc1	95632838	RDZIFCNJQZDHHX-UHFFFAOYSA-N	234.342	4.751	30	40	BJEB	
N#CCc1ccccc1-c1cccc2ccccc12	1632849	IUXMPBXESMVYJQ-UHFFFAOYSA-N	243.309	4.573	30	40	BJEB	
CCCCCC/C=C/CCCCCC=O	43061664	AVHNDAZRNRAYTP-BQYQJAHWSA-N	210.361	4.662	30	40	BJEB	
C=C(Cl)CCc1ccc(Cl)c(Cl)c1	71795245	DHQIOJAQSUZTSB-UHFFFAOYSA-N	235.541	4.679	30	40	BJEB	
CC[C@@H](C)Cc1ccc(-c2ccc(C#N)cc2)cc1	107846622	DNJQGRFZQMOYGM-CQSZACIVSA-N	249.357	4.814	30	40	BJEB	
CCCCCCCCCC1=NCCCC1	1542053000	IWHRJHPJNJKAHJ-UHFFFAOYSA-N	209.377	4.752	30	40	BJEB	biogenic
C=CCc1cc(Cl)ccc1OCCCCC	95739673	LRESVTFBIUPYIA-UHFFFAOYSA-N	238.758	4.638	30	40	BJEB	
C=C(C)Cc1cccc(-c2ccccc2)c1C	95902280	RZUQFUDZZMKEBN-UHFFFAOYSA-N	222.331	4.781	30	40	BJEB	
CCCCCCCC(=O)c1cccc(C)c1C	101472912	CZIUGFWMPIENEL-UHFFFAOYSA-N	232.367	4.847	30	40	BJEB	
CCCCCCC[C@@H](O)CCCCCC	100015910	FFAQYGTZIMVBFJ-AWEZNQCLSA-N	214.393	4.678	30	40	BJEB	
CCc1ccc(/N=C/c2ccc(Cl)cc2)cc1	516877	LHRNPAGCGAKBQK-GZTJUZNOSA-N	243.737	4.653	30	40	BJEB	
C=C[C@@](C)(O)CCC[C@@H](C)CCCC(C)C	2097780	XLIJOVLDKFATNT-LSDHHAIUSA-N	226.404	4.556	30	40	BJEB	biogenic
CCCCCCCC#Cc1ccc(F)cc1	101734155	OJFBAYZRPHMPFS-UHFFFAOYSA-N	218.315	4.538	30	40	BJEB	
CC(C)(/C=C\c1ccccc1)/N=C/c1ccccc1	104236267	ILRGADQUPUFLFF-GCYSJDCNSA-N	249.357	4.598	30	40	BJEB	
CCCCCCC#Cc1ccc(Cl)cc1C	101735395	XQDFANCHBZRMLU-UHFFFAOYSA-N	234.770	4.970	30	40	BJEB	
C=C(C)CCc1ccc(C)c2ccccc12	95902290	VAMGKWVSICPWMA-UHFFFAOYSA-N	210.320	4.657	30	40	BJEB	
CCCCCCCCCC/C=C/COC(C)=O	2575445	UEGGJCHDRZTQMF-OUKQBFOZSA-N	240.387	4.637	30	40	BJEB	
CCCCCCCC#Cc1ccc(CC)cc1	101733722	NLLRRWWNXFVOHO-UHFFFAOYSA-N	228.379	4.961	30	40	BJEB	
C=C(C)C(=O)c1c2ccccc2cc2ccccc12	144737635	WVFNCTYYJFVJFF-UHFFFAOYSA-N	246.309	4.752	30	40	BJEB	
C(/C=C/C/C=N\c1ccccc1)=N/c1ccccc1	102187533	OYTZUGLPJZKBKS-CSYXDFFMSA-N	248.329	4.738	30	40	BJEB	
CCCCCCCC(F)(F)C(F)(F)F	103525464	YLOZUQYBYOQLMG-UHFFFAOYSA-N	218.209	4.545	30	40	BJEB	
C=C1C[C@H](C[C@@H](C)CC(C)(C)C)O[C@H](C)C1	4827417	GDLGVXNDBZLLNX-MGPQQGTHSA-N	224.388	4.573	30	40	BJEB	
CCCCC(C#N)(CCCC)c1ccccc1	1671391	IMVBGNMUQYBSGF-UHFFFAOYSA-N	229.367	4.828	30	40	BJEB	
C=C(C)Cc1ccc(C2CCCCC2)cc1	95902244	QTLOVXIYWAZCTK-UHFFFAOYSA-N	214.352	4.853	30	40	BJEB	
CCCCCCCC#Cc1cccc(F)c1	101734101	ZXFHMGNSDZXCDP-UHFFFAOYSA-N	218.315	4.538	30	40	BJEB	
C(=C/C/C=N/c1ccccc1)\C=N\c1ccccc1	18100176	OYTZUGLPJZKBKS-CSRPTTBYSA-N	248.329	4.738	30	40	BJEB	
CCCCCCC(=O)/C=C/c1ccc(C)cc1	1573421	FLMJDUYCDIFSJW-OUKQBFOZSA-N	230.351	4.548	30	40	BJEB	
CCCCCCCCCCCCCNC	2509152	XMRPIOZXPHTSCE-UHFFFAOYSA-N	213.409	4.517	30	40	BJEB	
CCCCC#Cc1ccc(CCCC)cc1	95633270	WCHCKMMYCQTYQM-UHFFFAOYSA-N	214.352	4.571	30	40	BJEB	
CCCCCCCC[C@@H]1O[C@@H](C)CC(C)(C)O1	100299939	GYOVKTWOJRRTOL-UONOGXRCSA-N	242.403	4.667	30	40	BJEB	
C[C@H](/N=C\c1ccc(Cl)cc1)c1ccccc1	104124914	BMKJZUDJOBZDLG-UEMWTREESA-N	243.737	4.520	30	40	BJEB	
C=C(C)[C@H]1C[C@@H](CC(C)C)O[C@H]1c1ccccc1	4024345	NVMGRFPZTHTFKJ-ZACQAIPSSA-N	244.378	4.755	30	40	BJEB	
C/C(=N\[C@@H](C)CC(C)C)c1ccc(Cl)cc1	17301830	DRIAUPOMKDASET-NRMVZKHRSA-N	237.774	4.584	30	40	BJEB	
CCCCCCC#Cc1ccc(C)c(C)c1	101735668	UGGGGEHCKKTLIH-UHFFFAOYSA-N	214.352	4.625	30	40	BJEB	
CCCCCCCCOc1ccc(C(C)=O)cc1	2512487	VPKXMEDAPFGBQW-UHFFFAOYSA-N	248.366	4.629	30	40	BJEB	
CCCCCCCC(=O)c1ccc(Cl)cc1	59256138	GHRUBXRXYXCPIM-UHFFFAOYSA-N	238.758	4.883	30	40	BJEB	
CCCCCCCSc1nc2ccccc2[nH]1	97985248	WXXMCRNIEVMWKH-UHFFFAOYSA-N	248.395	4.625	30	40	BJEB	
CC(C)/C(=N/O)c1ccc(C2CCCCC2)cc1	5380210	IJUSZJQRHYHJSJ-MSUUIHNZSA-N	245.366	4.569	30	40	BJEB	
C=C(C)Cc1ccc(-c2ccccc2)c(C)c1	95902279	VGIWARXQMOAWET-UHFFFAOYSA-N	222.331	4.781	30	40	BJEB	
C=C(Br)CCCCCCCC	2567435	WFIITSVBZDMEFY-UHFFFAOYSA-N	219.166	4.646	30	40	BJEB	
CCCCCCCS(=O)CCCCCCC	1593347	UVMACQYJONOGQU-UHFFFAOYSA-N	246.460	4.676	30	40	BJEB	
CCCCCC#Cc1ccc(C(C)(C)C)cc1	59101398	RRXVKYIOWUHFTM-UHFFFAOYSA-N	228.379	4.916	30	40	BJEB	
C=C(C)[C@@H]1C[C@@H](CC(C)C)O[C@H]1c1ccccc1	3141307	NVMGRFPZTHTFKJ-IKGGRYGDSA-N	244.378	4.755	30	40	BJEB	biogenic
CCCCCCCCC[C@]1(C)OCC[C@@H](C)O1	1678017	GOUPVKANVHSTLR-HUUCEWRRSA-N	242.403	4.669	30	40	BJEB	
CCCCCCCc1noc2ccc(C)cc12	100934677	JJSUARQFWUHNRP-UHFFFAOYSA-N	231.339	4.649	30	40	BJEB	
CCCCCCCC(=O)c1ccc(C)cc1C	59101561	YHVWITWTNFEDGB-UHFFFAOYSA-N	232.367	4.847	30	40	BJEB	
Cc1cc(Cl)ccc1/N=C\c1ccc(F)cc1	96593009	PAXBALQHBZHGLQ-MFOYZWKCSA-N	247.700	4.538	30	40	BJEB	
CCCCCCCCC[C@@]1(C)OCC[C@@H](C)O1	1678016	GOUPVKANVHSTLR-CABCVRRESA-N	242.403	4.669	30	40	BJEB	
C#CCC[C@H](CCCCC)OCc1ccccc1	95829949	RYDBCJFQGRCLOM-QGZVFWFLSA-N	244.378	4.566	30	40	BJEB	
C=C[C@](C)(O)CCC[C@@H](C)CCCC(C)C	2097783	XLIJOVLDKFATNT-GJZGRUSLSA-N	226.404	4.556	30	40	BJEB	biogenic
C=C(C)CCc1ccc(Cl)cc1Cl	71795089	ZMQUYBZSYLZPLU-UHFFFAOYSA-N	215.123	4.502	30	40	BJEB	
CCCCCCCC[C@@H]1OCC(C)(C)[C@H](C)O1	104359961	UMYOYJPAKYRUOV-UONOGXRCSA-N	242.403	4.525	30	40	BJEB	
CCCCCCCC[C@H]1C[C@@H](C)CCC1=O	1589892	OABGKJFUCNRUDG-KBPBESRZSA-N	224.388	4.742	30	40	BJEB	
C=C(C)C[C@@H](Nc1ccccc1F)c1ccco1	377079	LUQNNDRCSJVGOA-CQSZACIVSA-N	245.297	4.538	30	40	BJEB	
CCCC/C=C/CCCCCCCC=O	1850393	ANJAOCICJSRZSR-AATRIKPKSA-N	210.361	4.662	30	40	BJEB	endogenous,in-man
CCCc1ccc(C#Cc2ccc(CC)cc2)cc1	2559579	SAVOJCMTUWNCLL-UHFFFAOYSA-N	248.369	4.601	30	40	BJEB	
C=C(C)CSCCC1=C[C@@H]2C[C@@H](C1)C2(C)C	101020928	RSGMUUPQAIEJAN-ZIAGYGMSSA-N	236.424	4.678	30	40	BJEB	
CCCCCCCOC(=O)CCCCCCC	86022556	TZXWLJYLYILFGM-UHFFFAOYSA-N	242.403	4.861	30	40	BJEB	endogenous,in-man
C=C(Cl)Cc1ccccc1Oc1ccccc1	1848444235	AOWMNAMJERFBFN-UHFFFAOYSA-N	244.721	4.774	30	40	BJEB	
C=CCC1(N[C@@H](C)c2ccccc2)CCCCC1	3315235	ZBPULEVGLDAPNQ-HNNXBMFYSA-N	243.394	4.616	30	40	BJEB	
CCCCCCCCCNCCCCC	2509154	YUIYZUGZYBDVIL-UHFFFAOYSA-N	213.409	4.517	30	40	BJEB	
CCCCCCC#Cc1cc(Cl)ccc1C	101733145	IIALNRGZICDMAS-UHFFFAOYSA-N	234.770	4.970	30	40	BJEB	
CCCCCCCC#Cc1ccccc1CC	101733665	NHIRJAVVGXDHPC-UHFFFAOYSA-N	228.379	4.961	30	40	BJEB	
C#CC(c1ccccc1)(c1ccccc1)C(C)(C)C	67340226	COLQZDKSHCVWDU-UHFFFAOYSA-N	248.369	4.652	30	40	BJEB	
CCCCCCCCCCCCC[N+](C)(C)[O-]	2008702	VHXSGTCOHZCUKB-UHFFFAOYSA-N	243.435	4.872	30	40	BJEB	
C=C(Cl)CCCc1cccc(C(F)(F)F)c1	953053577	GFRAMSZIMPXJEH-UHFFFAOYSA-N	248.675	4.781	30	40	BJEB	
C=C1C[C@H](c2ccccc2)O[C@@H]2C[C@@H](C)CC[C@H]12	12653319	GLFDCGKHCDCFLI-WBQNTZJQSA-N	242.362	4.509	30	40	BJEB	biogenic
C/C(=N\[C@H](C)CC(C)C)c1ccc(Cl)cc1	17301828	DRIAUPOMKDASET-VFJWTBQQSA-N	237.774	4.584	30	40	BJEB	
CCCCCCCCCCCCOC(=O)CC	59283873	FVGJPCFYGPKBKJ-UHFFFAOYSA-N	242.403	4.861	30	40	BJEB	endogenous,in-man
C(/C=C\C=C\Nc1ccccc1)=Nc1ccccc1	254303485	UDWRJSSBFBSTOO-UBJFOAOXSA-N	248.329	4.571	30	40	BJEB	
[N-]=[N+]=Nc1ccc(/C=C/c2ccc(C=O)cc2)cc1	32689344	JCINGIQSSLRUGK-OWOJBTEDSA-N	249.273	4.611	30	40	BJEB	
C=C(Cl)CCc1cc(Cl)cc(Cl)c1	71795238	YENDAMOBXNJNJY-UHFFFAOYSA-N	235.541	4.679	30	40	BJEB	
C=C(C)Cc1ccccc1C1CCCCC1	95902243	MWWFDOUQOHXIHL-UHFFFAOYSA-N	214.352	4.853	30	40	BJEB	
CCCCCCCCNCc1sccc1C	105342664	REMBILJMSCSTCR-UHFFFAOYSA-N	239.428	4.507	30	40	BJEB	
CCCCCCCC(=O)c1ccc(C)cc1OC	100921116	ZGGHSYHGSJCQJM-UHFFFAOYSA-N	248.366	4.547	30	40	BJEB	
Cc1ccc(C)c(/N=C/c2cc3ccccc3[nH]2)c1	100668572	KKZOPABYBFHKTI-WOJGMQOQSA-N	248.329	4.535	30	40	BJEB	
CCCCCCCC(=O)c1cc(C)cc(F)c1	101473726	HCIVPCYMJQUTLG-UHFFFAOYSA-N	236.330	4.677	30	40	BJEB	
C(/C=C\C=C/Nc1ccccc1)=Nc1ccccc1	254303487	UDWRJSSBFBSTOO-ZDZSGIIXSA-N	248.329	4.571	30	40	BJEB	
CCCCCCCCCCCCNCC	1687262	LWIPGCTWFZCIKX-UHFFFAOYSA-N	213.409	4.517	30	40	BJEB