smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cc(Cl)ccc1/N=C/c1ccc(O)cc1	2143608	HQOUYSGZVLCBEM-CXUHLZMHSA-N	245.709	4.105	30	50	BIEA	
CCCCCCCC[C@@H](C)CCC(=O)O	3074790	STDXFMGAJMQOFF-GFCCVEGCSA-N	214.349	4.238	30	50	BIEA	
CC(S)=Nc1ccc(-c2ccccc2)s1	4140990	WOEQHIRSSJPXMT-UHFFFAOYSA-N	233.361	4.395	30	50	BIEA	
C=C1CC(C)(C)[C@]23CC=C(C)[C@@]12CCC3	101037714	GMQILZLTPLJWQQ-GJZGRUSLSA-N	202.341	4.479	30	50	BIEA	
Cc1ccc(/C=N/c2ccc(Cl)cc2)cc1	570714	SVBOXOCGNZRUGS-MHWRWJLKSA-N	229.710	4.399	30	50	BIEA	
CCC1CCC(c2ccc(C#N)cc2)CC1	31494558	BBHJTCADCKZYSO-UHFFFAOYSA-N	213.324	4.242	30	50	BIEA	in-vitro
CCCCCCCCCC(C)(C)C(=O)O	2012921	OTOBIMFBDYITLZ-UHFFFAOYSA-N	214.349	4.238	30	50	BIEA	
Cc1ccc(C(=O)/C=C/c2ccccc2)cc1C	33465768	MFUQZYAITGMJQR-PKNBQFBNSA-N	236.314	4.200	30	50	BIEA	
CCCCCCCCc1ccc(C#N)cc1	2569859	MWFMIIMHAJLWAY-UHFFFAOYSA-N	215.340	4.461	30	50	BIEA	
Cc1cc2c(cc1C=NO)C(C)(C)CCC2(C)C	254593684	NSUDFNDNAZHHHD-UHFFFAOYSA-N	245.366	4.152	30	50	BIEA	
CCCCCCCCCCCCNC(C)=O	1726071	MDYPFOFSXHBHFE-UHFFFAOYSA-N	227.392	4.043	30	50	BIEA	in-vitro
COc1ccc(C=Nc2ccc(Cl)cc2)cc1	254479450	WREIZRNCBYSYQW-UHFFFAOYSA-N	245.709	4.099	30	50	BIEA	
C[C@@H]1CCCCCCCCCC/C1=N/O	100688005	XHHRMBHPSXVEBN-HUTFPVNGSA-N	211.349	4.367	30	50	BIEA	
CCCCCCCCc1nc2ccccc2[nH]1	43442951	IRMWQHINYNTMNS-UHFFFAOYSA-N	230.355	4.466	30	50	BIEA	
CC(C)c1ccc(/C=C/c2ccncc2C#N)cc1	225552265	ICXXUKTXMGQNRK-VMPITWQZSA-N	248.329	4.247	30	50	BIEA	
CCc1ccc(C#Cc2ccc(CC)cc2)cc1	2559578	MMGWBBCAKHJUPL-UHFFFAOYSA-N	234.342	4.211	30	50	BIEA	
N#CC1(c2ccc(Cl)cc2)CCCCC1	155680	OSHOYPXOCQTDGJ-UHFFFAOYSA-N	219.715	4.065	30	50	BIEA	in-vitro
C=C[C@@]1(C)Cc2occ(C)c2C[C@H]1C(=C)C	14559788	HICAMHOOTMOHPA-ZFWWWQNUSA-N	216.324	4.071	30	50	BIEA	endogenous,in-man
C#Cc1ccc(-c2ccc(CCC)cc2)cc1	72194446	ZBSZCHDBZRCUES-UHFFFAOYSA-N	220.315	4.287	30	50	BIEA	
SCCCCCOc1ccc2ccccc2c1	5332552	BYNAYSYRTCCTCS-UHFFFAOYSA-N	246.375	4.319	30	50	BIEA	
N#Cc1ccccc1-c1cc(F)cc(Cl)c1	74937841	RGSXGTNOWNOBRC-UHFFFAOYSA-N	231.657	4.018	30	50	BIEA	in-vitro
C[C@@H]1CC[C@](C)(C=O)CC[C@@H]2[C@@H]1CC2(C)C	4567044	XCNWBFCZQCPYPV-BHPKHCPMSA-N	222.372	4.064	30	50	BIEA	
CCCCCCCCCCCCOC[C@@H]1CO1	8681671	VMSIYTPWZLSMOH-OAHLLOKOSA-N	242.403	4.323	30	50	BIEA	in-vitro
C=C(C)c1cccc(C(F)(F)F)c1C	1240834973	MCHFYADFWGCHMJ-UHFFFAOYSA-N	200.203	4.047	30	50	BIEA	
CCCCCCCC(=O)c1ccccc1	1589695	UDEVCZRUNOLVLU-UHFFFAOYSA-N	204.313	4.230	30	50	BIEA	in-vitro
N#C[C@H](Cc1cccs1)c1ccc(Cl)cc1	4826122	NHRMMFBYFNHFQN-NSHDSACASA-N	247.750	4.251	30	50	BIEA	
CC(C)=CCC[C@@H](C)CCC/C(C)=N/O	106183150	NJPMYIJOVGSVJG-VEOJIXDASA-N	211.349	4.389	30	50	BIEA	
C=C(C)C[C@@H]1Nc2ccccc2N[C@H]1CC(=C)C	134114	ZYPCEQMUOHQHIW-HOTGVXAUSA-N	242.366	4.194	30	50	BIEA	
CC(C)O[C@@H](CCC#N)c1ccc(Cl)cc1	1690202	YBAIQXPHJJTGMX-ZDUSSCGKSA-N	237.730	4.110	30	50	BIEA	
Cc1ccc(/C=N/c2cccc(Cl)c2)cc1	244641	BAGNGESJAKKAKN-MHWRWJLKSA-N	229.710	4.399	30	50	BIEA	
N#Cc1cccc(-c2cc(F)cc(Cl)c2)c1	85476817	MUESONCCELXLSA-UHFFFAOYSA-N	231.657	4.018	30	50	BIEA	in-vitro
C#Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1	71786863	WHXDIIFMHKIQIN-UHFFFAOYSA-N	214.352	4.263	30	50	BIEA	
O/N=C/c1cc2cccc3ccc4cccc1c4c32	15771401	JXQABKKHJONTMZ-VCHYOVAHSA-N	245.281	4.392	30	50	BIEA	
C=C1CC(C)(C)[C@@]23CC=C(C)[C@@]12CCC3	71786040	GMQILZLTPLJWQQ-CABCVRRESA-N	202.341	4.479	30	50	BIEA	
N#CC1(c2ccc(F)c(Cl)c2)CCCCC1	204854922	SCJFDYGODNDGQL-UHFFFAOYSA-N	237.705	4.205	30	50	BIEA	
CC[Si](CC)(CC)CCCC#CCl	170160237	FSIHCPBZDDYUOX-UHFFFAOYSA-N	216.828	4.475	30	50	BIEA	
N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1	546063	LLXJJYJKCUDNAV-UHFFFAOYSA-N	238.073	4.125	30	50	BIEA	
Cc1ccc(C(=O)/C=C/C=C/c2ccccc2)cc1	1655691	RZQJWYNOZJISEX-NXZHAISVSA-N	248.325	4.447	30	50	BIEA	
CCCCC/C(C)=N/Nc1ccccc1	4955538	DEUIAEIKRHVIMB-WYMLVPIESA-N	204.317	4.055	30	50	BIEA	
CCCCCCCCCCCCC(=N)N	97973035	XIPGMFPOJMNLBG-UHFFFAOYSA-N	212.381	4.233	30	50	BIEA	
Clc1cccc(/N=C/c2ccccc2)c1	2161856	ZEXWWDRAHMCQOE-XNTDXEJSSA-N	215.683	4.091	30	50	BIEA	
C=C(c1ccccc1)[C@@H]1C[C@H]1[Si](C)(C)C	169828926	JGNNHHSGKUGINI-UONOGXRCSA-N	216.400	4.428	30	50	BIEA	
C[C@@H]1CC[C@](C)(C=O)CC[C@@H]2[C@H]1CC2(C)C	3130627	XCNWBFCZQCPYPV-COMQUAJESA-N	222.372	4.064	30	50	BIEA	
CC(C)CC[C@H](CC#N)[C@H]1CCOC(C)(C)C1	4837987	DVZSHGGMQFMXEW-KGLIPLIRSA-N	237.387	4.158	30	50	BIEA	
C[Si](C)(C)C#Cc1cc(Cl)cc(Cl)c1	170012541	LUVVEBDARCWRJP-UHFFFAOYSA-N	243.209	4.222	30	50	BIEA	
CCCCCCCCCCCC[N+](C)(C)[O-]	2039372	SYELZBGXAIXKHU-UHFFFAOYSA-N	229.408	4.482	30	50	BIEA	in-vivo
CCCCCCCc1nc2ccccc2o1	2029838	PXUGHSBJSXMHAB-UHFFFAOYSA-N	217.312	4.341	30	50	BIEA	
C=CCCCCCCCCCCOC(C)=O	2169541	ANBOMSJGDBBKMR-UHFFFAOYSA-N	226.360	4.246	30	50	BIEA	biogenic,in-vitro
CSc1ccc([S@@+](C)c2ccccc2)cc1	25757911	VXDVFUCVNLIZSS-MRXNPFEDSA-N	247.408	4.075	30	50	BIEA	
Cc1ccc([C@H](C#N)c2ccc(Cl)cc2)cc1	230534979	YIOSGPIEIZHCPL-HNNXBMFYSA-N	241.721	4.304	30	50	BIEA	
C[Si](C)(C)CCSCc1ccccc1C#N	725245272	GMWARTHJPPPQAB-UHFFFAOYSA-N	249.455	4.130	30	50	BIEA	
C/C(=N/c1ccc(Cl)cc1)c1ccccc1	163507	ZHVXOUDFYNBYJK-WJDWOHSUSA-N	229.710	4.481	30	50	BIEA	
CC(=C/c1ccccc1)/C=C/c1ccncc1C#N	225552445	RZHSIFPYDUHORD-UWWXTLEHSA-N	246.313	4.070	30	50	BIEA	
CCCCCCCC[C@](C)(CC)C(=O)O	112874261	JFWZRVKAMYDLHQ-ZDUSSCGKSA-N	214.349	4.238	30	50	BIEA	
C[C@@H]1CC[C@](C)(C=O)CC[C@H]2[C@@H]1CC2(C)C	101131956	XCNWBFCZQCPYPV-CXTNEJHOSA-N	222.372	4.064	30	50	BIEA	
CCCCCCCCCCCCOC(N)=O	1865453	CNRDTAOOANTPCG-UHFFFAOYSA-N	229.364	4.003	30	50	BIEA	
CCCCCCCCCCCSCC(=O)O	64858466	CZSSKBQAJULWPY-UHFFFAOYSA-N	246.416	4.335	30	50	BIEA	in-vitro
CCCCCCCC(=O)OCCCCCC	2039906	PBGWNXWNCSSXCO-UHFFFAOYSA-N	228.376	4.470	30	50	BIEA	endogenous,in-man
C[C@@H]1CCC/C(=C\C=C\c2ccccc2)C1=O	4547747	QSHOZLDDTDFAGY-FIUAJTDMSA-N	226.319	4.015	30	50	BIEA	
Cc1ccc(Cl)cc1N/C=C1\CCCCC1=O	3061588	RFFWEEKEYNFIQV-PKNBQFBNSA-N	249.741	4.087	30	50	BIEA	
ClC(=Nc1ccccc1)c1ccccc1	254834229	WFOFSUPMQDLYOM-UHFFFAOYSA-N	215.683	4.004	30	50	BIEA	
CCCCCCCCCC(=O)OCC(C)C	2522769	AXTPGRJJIGEOOY-UHFFFAOYSA-N	228.376	4.326	30	50	BIEA	biogenic,in-man
CCCCCCCCOc1cccc(N)c1	2170664	GKKMQSPQVMSBOP-UHFFFAOYSA-N	221.344	4.008	30	50	BIEA	
Cc1ccccc1/N=C(/S)Nc1ccccc1	293671	JMMWMCXMSYXCNN-UHFFFAOYSA-N	242.347	4.024	30	50	BIEA	
N#CC1(c2ccc(-c3ccccc3)s2)CCC1	408525000	GGBYREFBVOZSCG-UHFFFAOYSA-N	239.343	4.360	30	50	BIEA	
Cc1ccc(/N=C/c2ccc(O)cc2)cc1Cl	2143585	UCVJHGPJQGZLBV-CXUHLZMHSA-N	245.709	4.105	30	50	BIEA	
Cc1ccc(/C=N/c2cc(C)ccc2C)cc1	2165820	SZSDFSVASVSNIQ-GZTJUZNOSA-N	223.319	4.362	30	50	BIEA	
CCCCCCCc1ccc(C(C)=O)cc1	1697733	UQBRZOXCKKBKDU-UHFFFAOYSA-N	218.340	4.402	30	50	BIEA	in-vitro
CCCCCCCCC1CCC(=O)CC1	138685702	PKOWPSHVZJGPOJ-UHFFFAOYSA-N	210.361	4.496	30	50	BIEA	
N#C[C@@H](Cc1cccs1)c1ccc(Cl)cc1	4826128	NHRMMFBYFNHFQN-LLVKDONJSA-N	247.750	4.251	30	50	BIEA	
C=C1C[C@@H](OC(C)=O)C(C)(C)CC2=C(C)CC[C@@H]12	519012	ICFQSSWKBLUBEC-DZGCQCFKSA-N	248.366	4.021	30	50	BIEA	biogenic
[N-]=[N+]=Nc1ccc(Br)c(Cl)c1	232179596	DXEHYZWMQNHTHC-UHFFFAOYSA-N	232.468	4.044	30	50	BIEA	
CCCC[C@H](/C=C1\CCCCC1=O)CC	1690326	KBSFOAUXMZPTDU-RVROTUBLSA-N	208.345	4.272	30	50	BIEA	
Cc1ccc(C(=O)/C=C/c2ccccc2)c(C)c1	4276675	UYTPHSQRUDNHPA-PKNBQFBNSA-N	236.314	4.200	30	50	BIEA	
C=CC(=O)c1ccc(CCCCCC)cc1	13829389	IINHTEWASPUCMH-UHFFFAOYSA-N	216.324	4.178	30	50	BIEA	in-vivo
CC(C)(C)c1cc(CC#N)cc(C(C)(C)C)c1O	157305	BEQZSRGZHCDMMH-UHFFFAOYSA-N	245.366	4.053	30	50	BIEA	in-vitro
CCCCCCCC#Cc1ccccc1	2169081	ZRQWNFWWPPYNFA-UHFFFAOYSA-N	200.325	4.399	30	50	BIEA	in-vitro
CCCCCCCCCCCCC(=O)O	1628119	SZHOJFHSIKHZHA-UHFFFAOYSA-N	214.349	4.382	30	50	BIEA	endogenous,in-man
Cc1ccc(/C=C2\CCc3ccccc3C2=O)cc1	1016647	PVROLXTXTZFNQT-FOWTUZBSSA-N	248.325	4.208	30	50	BIEA	
COc1ccc(N=Cc2ccc(Cl)cc2)cc1	254763304	LTTLSCCNSQUJKZ-UHFFFAOYSA-N	245.709	4.099	30	50	BIEA	
C=C(C)Cn1c2ccccc2c2ccccc21	3137214	RLTXZVBHLQGIFF-UHFFFAOYSA-N	221.303	4.371	30	50	BIEA	
Cc1ccc([C@@H](C)/N=C(\Cl)C(F)(F)F)cc1	2080283117	GUADYOXUZUWZLT-GUVSKROPSA-N	249.663	4.256	30	50	BIEA	
CCCCCCCCCCCCNC(=O)CC	100700785	URMJLBKGJTXVGC-UHFFFAOYSA-N	241.419	4.434	30	50	BIEA	
C=C1CCC[C@]2(CC[C@@H]3CCCC[C@H]3O2)C1	71786743	FWYPYLAMXMWMIY-ZNMIVQPWSA-N	220.356	4.225	30	50	BIEA	
CCCCCCCCC[C@H]1CCCC(=O)O1	85913296	SKQYTJLYRIFFCO-ZDUSSCGKSA-N	226.360	4.223	30	50	BIEA	endogenous,in-man
C=C1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C	59778864	DYLPEFGBWGEFBB-OSFYFWSMSA-N	204.357	4.415	30	50	BIEA	biogenic,in-vitro
CCCCCCCCC1=NCCCS1	101367455	JCYFXJZDUQWGMP-UHFFFAOYSA-N	213.390	4.272	30	50	BIEA	
CC1=C(CC/C(C)=N/O)C(C)(C)CCC1	106829612	JSLOFPTWURLBRN-SDNWHVSQSA-N	209.333	4.143	30	50	BIEA	
C=C(c1ccccc1)[C@H]1C[C@H]1[Si](C)(C)C	169828921	JGNNHHSGKUGINI-ZIAGYGMSSA-N	216.400	4.428	30	50	BIEA	
N#CCCC(c1ccccc1)c1ccccc1	2023390	JYHNHWMZIXPAEL-UHFFFAOYSA-N	221.303	4.122	30	50	BIEA	
N#CCC=C1c2ccccc2CCc2ccccc21	43190979	YEBLOAZQUPEKOI-UHFFFAOYSA-N	245.325	4.131	30	50	BIEA	in-vitro
C[C@H]1CCCCCCCCCC/C1=N/O	100688009	XHHRMBHPSXVEBN-JOLOJFPGSA-N	211.349	4.367	30	50	BIEA	
CC(C)C[C@@](C)(C#N)/N=N/[C@](C)(C#N)CC(C)C	5759863	WYGWHHGCAGTUCH-NIQMNWOISA-N	248.374	4.095	30	50	BIEA	in-vitro
Cc1cc(C)c([C@H](C#N)c2ccccc2)c(C)c1	37629177	PMVUACUMRBSEJJ-MRXNPFEDSA-N	235.330	4.267	30	50	BIEA	
C=C1C[C@@H](OC(C)=O)C(C)(C)CC2=C(C)CC[C@H]12	519011	ICFQSSWKBLUBEC-UKRRQHHQSA-N	248.366	4.021	30	50	BIEA	biogenic
CCCCCCCCCCCC[S@@](C)=O	71295196	CJPDBKNETSCHCH-HNNXBMFYSA-N	232.433	4.286	30	50	BIEA	
CCCCCCCCOc1ccc(N)cc1	2165124	ACYGZCHBIGKPGR-UHFFFAOYSA-N	221.344	4.008	30	50	BIEA	
CCCCCCCC(=O)Nc1ccccc1F	1761722	WBGGEMQPXTZCRD-UHFFFAOYSA-N	237.318	4.125	30	50	BIEA	
Cc1cc(C)c(/N=C/c2cccs2)c(C)c1	17063362	KFHOXIQOAZFKQW-OQLLNIDSSA-N	229.348	4.424	30	50	BIEA	
COc1cccc(/N=C/C=C/c2ccccc2)c1	2171223	WNMRQXGKWBBOHN-YIERNNEGSA-N	237.302	4.111	30	50	BIEA	
C[N+](C)(C)CCCCCCCCCCCS	40880076	JIGFLAFZCXIKIU-UHFFFAOYSA-O	246.484	4.133	30	50	BIEA	
Fc1ccc(C=Nc2ccc(Cl)cc2)cc1	254398213	LGUPYHGCMTUTDL-UHFFFAOYSA-N	233.673	4.230	30	50	BIEA	
CC1=C2C=C[C@]3(C)CCCC[C@H]3[C@H]2CCC1=O	254393663	OVAFVKYBXXPAID-DZKIICNBSA-N	230.351	4.048	30	50	BIEA	
CCCCCCCCSCCCCC(=O)O	2387442	PUCWEEYLJDJFDB-UHFFFAOYSA-N	246.416	4.335	30	50	BIEA	
O=C(/C=C/c1ccccc1)c1ccc2c(c1)CCC2	7717383	MHWIZGVUWBZXEK-FMIVXFBMSA-N	248.325	4.071	30	50	BIEA	
COc1ccc(/C=N/c2ccc(C)c(C)c2)cc1	72300	FAZHBEZBJXZFOQ-GZTJUZNOSA-N	239.318	4.063	30	50	BIEA	
CCCCCCCCNc1ccccc1	1761862	GCULWAWIZUGXTO-UHFFFAOYSA-N	205.345	4.459	30	50	BIEA	
C=C[C@]12CCCCCCCCCC[C@H]1O2	3106356	GKPLONGGOJXWJN-KGLIPLIRSA-N	208.345	4.225	30	50	BIEA	
CCCCCCCC[C@@H]1O[C@@H](C)C[C@@H](C)O1	257346671	ZXUGODBUCOFIFE-WDNDVIMCSA-N	228.376	4.277	30	50	BIEA	
CCCCCCCCCC(=O)OCCCC	2034460	ZRNCNTSXSYXHOW-UHFFFAOYSA-N	228.376	4.470	30	50	BIEA	biogenic
C[C@@H]1CC[C@](C)(C=O)CC[C@H]2[C@H]1CC2(C)C	254305792	XCNWBFCZQCPYPV-OSFYFWSMSA-N	222.372	4.064	30	50	BIEA	
C=CC1c2ccccc2C=Cc2ccccc21	3132218	WLSFEDLJEYSPTO-UHFFFAOYSA-N	218.299	4.488	30	50	BIEA	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\c1ccccc1	13464310	OIQXFRANQVWXJF-FQOIDOLOSA-N	240.346	4.095	30	50	BIEA	
C=CC[C@@H]1C=CC(=O)C[C@H]1CC[Si](C)(C)C	169829452	YDTZANZKGPAOQX-CHWSQXEVSA-N	236.431	4.052	30	50	BIEA	
N#Cc1ccc(-c2cc(F)cc(Cl)c2)cc1F	95495650	MPJNVEFLEXQGET-UHFFFAOYSA-N	249.647	4.157	30	50	BIEA	
Cc1ccc(/N=C/Nc2ccc(C)cc2)cc1	3661685	RJRDSXGZKWHZIZ-UHFFFAOYSA-N	224.307	4.075	30	50	BIEA	
CCCCCCCCc1ccc(CCO)cc1	72400230	BUVAWTAMOZOVNN-UHFFFAOYSA-N	234.383	4.124	30	50	BIEA	in-vitro
COc1ccc(/C=N/c2cc(C)ccc2C)cc1	4583018	MLYZYLZLNOWNLT-GZTJUZNOSA-N	239.318	4.063	30	50	BIEA	
O=C1C=C2CCCCCCCC[C@@H](C1)C2	1584174	VTZGFSLZXJCXRQ-CYBMUJFWSA-N	206.329	4.026	30	50	BIEA	
N#Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1	6471340	OCPLIDYXKIIHKX-UHFFFAOYSA-N	247.219	4.244	30	50	BIEA	
Cc1ccc(Sc2cccc(F)c2C#N)cc1	172630	MDOVOQVAOKWRLK-UHFFFAOYSA-N	243.306	4.157	30	50	BIEA	
Cc1cccc(/N=C/c2ccc(Cl)cc2)c1	2162059	INDRVKPWDCDORT-MHWRWJLKSA-N	229.710	4.399	30	50	BIEA	
CCCCCCCC[C@H](CCC)C(=O)O	82110869	SFQZYBRVKZYWDG-LBPRGKRZSA-N	214.349	4.238	30	50	BIEA	
CC(C)c1ccc(N/C=C2/CCCCC2=O)cc1	17948898	FFCHJJIPABSMKB-KAMYIIQDSA-N	243.350	4.249	30	50	BIEA	
Cc1cc2c(cc1/C=N/O)C(C)(C)CCC2(C)C	3122378	NSUDFNDNAZHHHD-LICLKQGHSA-N	245.366	4.152	30	50	BIEA	
C=C(C)Cn1c(-c2ccccc2)nc2ccccc21	452474	JGDKHNHZZKSRBJ-UHFFFAOYSA-N	248.329	4.279	30	50	BIEA	
C(=N/Nc1ccccc1)\c1ccc2ccccc2c1	4826052	UHCIGMLKBAYFFP-QGOAFFKASA-N	246.313	4.286	30	50	BIEA	
C=C[C@@H]1O[C@@H]2CCCC[C@H]2C2=C1CCCC2	252694056	HRELBTTXSJQRTI-SOUVJXGZSA-N	218.340	4.001	30	50	BIEA	biogenic
CCCCCCCCC1O[C@@H](C)C[C@H](C)O1	1584064	ZXUGODBUCOFIFE-STQMWFEESA-N	228.376	4.277	30	50	BIEA	
N#Cc1ccccc1-c1cccc(C(F)(F)F)c1	1256615	MTFLHNLORJOMIW-UHFFFAOYSA-N	247.219	4.244	30	50	BIEA	
Cc1cccc(C)c1OCCCCCCS	3876695	WNXQRVGVYFYCNK-UHFFFAOYSA-N	238.396	4.172	30	50	BIEA	
C=CC(=O)NCCCCCCCCCCCC	100009361	XQPVIMDDIXCFFS-UHFFFAOYSA-N	239.403	4.210	30	50	BIEA	in-vitro
CCCCCCCCCCNC(=O)C(C)(C)C	100312041	MZEYWOFWSNFHEF-UHFFFAOYSA-N	241.419	4.289	30	50	BIEA	
COc1cccc(/C=N/c2ccc(Cl)cc2)c1	524402	UZMDMLGMTRMCTJ-MHWRWJLKSA-N	245.709	4.099	30	50	BIEA	
CCCC(=Nc1ccccc1)SCC	254745459	UWUDNZHWOOEBGE-UHFFFAOYSA-N	207.342	4.270	30	50	BIEA	
Cc1ccc(Cl)c(-c2ccc(C#N)c(F)c2)c1	85477305	SSQHGSWBIBVSGZ-UHFFFAOYSA-N	245.684	4.326	30	50	BIEA	in-vitro
C=C(C)C[C@@H]1Nc2ccccc2N[C@@H]1CC(=C)C	12363777	ZYPCEQMUOHQHIW-IYBDPMFKSA-N	242.366	4.194	30	50	BIEA	
N#Cc1ccc(-c2cc(F)cc(Cl)c2)cc1	85472208	MIDWMQUVIBOKEL-UHFFFAOYSA-N	231.657	4.018	30	50	BIEA	in-vitro
Cc1ccc([C@H](C)/N=C(\Cl)C(F)(F)F)cc1	2080283116	GUADYOXUZUWZLT-CLGFFWLISA-N	249.663	4.256	30	50	BIEA	
N#C[C@H](Nc1ccc(Cl)cc1)c1ccccc1	102330	PEMLGSVHDFCRIY-AWEZNQCLSA-N	242.709	4.017	30	50	BIEA	
O=C(/C=C/c1cccc(Cl)c1)c1cccs1	5749773	GYNJBYWMEXITPZ-VOTSOKGWSA-N	248.734	4.298	30	50	BIEA	
COc1cccc(/C=N/c2ccc(C)cc2C)c1	2165682	UZHAEGRUBBEYPW-GZTJUZNOSA-N	239.318	4.063	30	50	BIEA	
CCCCCCCCCCCC(=O)OC	1680661	UQDUPQYQJKYHQI-UHFFFAOYSA-N	214.349	4.080	30	50	BIEA	endogenous,in-man
CC[C@@H](c1ccccc1)[C@@H](C#N)c1ccccc1	1685686	KOAYHNNDGAXATM-IRXDYDNUSA-N	235.330	4.488	30	50	BIEA	
Fc1ccc(/N=C/c2ccccc2Cl)cc1	100413110	ATANUIRVTSYJNM-CXUHLZMHSA-N	233.673	4.230	30	50	BIEA	
CCCCCCCCN[C@H]1COc2ccccc21	95749520	FUMHINSMLBDDDR-HNNXBMFYSA-N	247.382	4.070	30	50	BIEA	
C=C(C)n1c2ccccc2c2ccccc21	2870946	XQFUFUFIPNPISW-UHFFFAOYSA-N	207.276	4.285	30	50	BIEA	
Cc1ccccc1/N=C/c1ccc(Cl)cc1	2162036	PNCLGTWPAKYJHE-MHWRWJLKSA-N	229.710	4.399	30	50	BIEA	
CC[C@H](c1ccccc1)[C@@H](C#N)c1ccccc1	1685687	KOAYHNNDGAXATM-SJORKVTESA-N	235.330	4.488	30	50	BIEA	
C[C@H](c1ccccc1)[C@@H](C#N)c1ccccc1	1664070	DRIXCPODDGFEDD-CZUORRHYSA-N	221.303	4.097	30	50	BIEA	
COc1ccccc1/C=N/c1cccc(Cl)c1	2161863	SAYNVVHUXRBXBP-MHWRWJLKSA-N	245.709	4.099	30	50	BIEA	
CCCCCCCCCCCCC[C@H](N)CO	100924896	BXNJVABOESKYKV-HNNXBMFYSA-N	243.435	4.007	30	50	BIEA	
COc1c(C(C)(C)C)cc(C#N)cc1C(C)(C)C	32255872	KHINRPLPVUIXHM-UHFFFAOYSA-N	245.366	4.162	30	50	BIEA	
CC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2)C1	18088198	AYFULVQWNMOQMZ-UHFFFAOYSA-N	249.741	4.025	30	50	BIEA	
N#C[C@@H](Cc1ccc(Cl)cc1)c1ccccc1	4826181	ABVFADOVAQKBBK-CQSZACIVSA-N	241.721	4.190	30	50	BIEA	
COc1ccc(/N=C/c2ccccc2Cl)cc1	100066037	LSBFMYAAXUQSLF-MHWRWJLKSA-N	245.709	4.099	30	50	BIEA	
C=C(c1ccccc1)[C@@H]1C[C@@H]1[Si](C)(C)C	169828928	JGNNHHSGKUGINI-KBPBESRZSA-N	216.400	4.428	30	50	BIEA	
C=C(C)C(=O)OCCCCCCCC(C)C	2011301	COCLLEMEIJQBAG-UHFFFAOYSA-N	226.360	4.102	30	50	BIEA	
C#C[C@]1(C)CC[C@H](C(=C)C)[C@H](c2ccccc2)O1	100823731	KMULJELYGAFWKQ-IXDOHACOSA-N	240.346	4.122	30	50	BIEA	biogenic
C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1	28878195	GIHNTRQPEMKFKO-SKTNYSRSSA-N	218.340	4.214	30	50	BIEA	biogenic,in-vitro
CCCCCCCCCCCCOCCCN	8214595	ZRJOUVOXPWNFOF-UHFFFAOYSA-N	243.435	4.273	30	50	BIEA	in-man
SCc1ccc(-c2ccc(CS)cc2)cc1	5497510	XFHIDPOTWOFDEM-UHFFFAOYSA-N	246.400	4.213	30	50	BIEA	
C=C1CC[C@H]2CO[C@H]([C@H]3CCC=C(C)C3)[C@H]1C2	229831963	NLMXZKLHJBQARC-FXUDXRNXSA-N	232.367	4.104	30	50	BIEA	biogenic
CC(C)=CCC[C@H](C)CCC/C(C)=N/O	106183156	NJPMYIJOVGSVJG-FWJVZWRSSA-N	211.349	4.389	30	50	BIEA	
O=C(/C=C/Sc1ccccc1)c1ccccc1	436670	YHNYIPDEVMPDFI-VAWYXSNFSA-N	240.327	4.175	30	50	BIEA	
C=C1[C@H]2CC[C@@]1(C)[C@@](O)(C1=C(C)CCC1)C=C2C	104307312	WPFWONIFABWKTF-UAGQMJEPSA-N	244.378	4.150	30	50	BIEA	
Cc1ccc(/N=C/c2cccs2)cc1C	516973	RZTUCBZKCOPPFF-NTEUORMPSA-N	215.321	4.116	30	50	BIEA	
Cc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1	4276791	DTEBZGKINVACPT-FMIVXFBMSA-N	236.314	4.200	30	50	BIEA	
C=CCCCCCCCCCCC(=O)O	2564633	PARCICAYFORNPH-UHFFFAOYSA-N	212.333	4.158	30	50	BIEA	in-vitro
Cc1c(C#N)cc(C(C)C)cc1C(C)C	3121783	NEXZCMKWUKSTGJ-UHFFFAOYSA-N	201.313	4.114	30	50	BIEA	
C=CCC[C@@H](CC=C)OCc1ccccc1	43199321	PUHZFRAZJSTTRK-OAHLLOKOSA-N	216.324	4.114	30	50	BIEA	
N#Cc1ccc(-c2ccc(Cl)cc2)cc1F	3883315	QTMNHNRYNLEKDK-UHFFFAOYSA-N	231.657	4.018	30	50	BIEA	in-vitro
CCCCCCCc1ccc(C#N)cc1	2512549	XTIKBCXMOYZUMG-UHFFFAOYSA-N	201.313	4.071	30	50	BIEA	in-vitro
C=C[C@H]1Cc2ccc(cc2)CCc2ccc1cc2	3136922	PPRRQQMUSINZAO-KRWDZBQOSA-N	234.342	4.298	30	50	BIEA	
Cc1cccc(C)c1/C=C/C(=O)c1ccccc1	4795668	PBWRJGKWKFGXCE-VAWYXSNFSA-N	236.314	4.200	30	50	BIEA	
C=CCn1c(-c2ccc(C)cc2)nc2ccccc21	615633	CKBNTAMQUSYEBC-UHFFFAOYSA-N	248.329	4.198	30	50	BIEA	
Cc1ccc(Cl)cc1/N=C/c1ccc(O)cc1	2143588	LLQPWOZXWUZECU-CXUHLZMHSA-N	245.709	4.105	30	50	BIEA	
CCCCCCCCCC(=O)OC(C)C	2038705	PKPPDYGHKDIKBH-UHFFFAOYSA-N	214.349	4.079	30	50	BIEA	biogenic,in-vitro
CC[C@@H](c1ccccc1)[C@H](C#N)c1ccccc1	1685688	KOAYHNNDGAXATM-DLBZAZTESA-N	235.330	4.488	30	50	BIEA	
C=CCC1(NCCc2ccccc2)CCCCC1	4375929	UMCZASJYJMNHFL-UHFFFAOYSA-N	243.394	4.098	30	50	BIEA	
CCCCCCCCC(=O)[Si](C)(C)C	169819584	MFKWORABNUEDTO-UHFFFAOYSA-N	214.425	4.184	30	50	BIEA	
CC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1	238808783	BBHJTCADCKZYSO-MQMHXKEQSA-N	213.324	4.242	30	50	BIEA	in-vitro
Cc1ccc(/N=C/c2ccc(Cl)cc2)cc1	110801	PIWKYIYNFISGNT-MHWRWJLKSA-N	229.710	4.399	30	50	BIEA	
CCCCCCCSc1ccc(O)cc1	3131061	ZXEYXYIYGROBMR-UHFFFAOYSA-N	224.369	4.455	30	50	BIEA	
CC/C(=N/O)c1ccc(C2CCCCC2)cc1	16577098	ZBCWBYOYDRXXCY-NXVVXOECSA-N	231.339	4.323	30	50	BIEA	
C/C(=N\O)c1ccc2c(ccc3ccccc32)c1	16955039	NCXZQCXSDGLAOG-GZTJUZNOSA-N	235.286	4.191	30	50	BIEA	
CCCCCCCCCCSCCC(=O)O	2025423	CHAHQUJCJGPYLT-UHFFFAOYSA-N	246.416	4.335	30	50	BIEA	
C=C1[C@H]2CC[C@@]1(C)[C@](O)(C1=C(C)CCC1)C=C2C	104307308	WPFWONIFABWKTF-USXIJHARSA-N	244.378	4.150	30	50	BIEA	
O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1	4242357	ABGIIXRNMHUKII-DHZHZOJOSA-N	242.705	4.236	30	50	BIEA	in-vitro
C=CCCC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C	2041243	FXCYGAGBPZQRJE-AUECHBEKSA-N	232.367	4.460	30	50	BIEA	endogenous,in-man
C=C[C@@](C)(CCC=C(C)C)OC(=O)CC(C)C	2045104	WCDGWAIZRYMVOW-HNNXBMFYSA-N	238.371	4.267	30	50	BIEA	endogenous,in-man
COc1ccccc1/N=C/c1ccc(Cl)cc1	2162033	ONBLXTICRAXPDX-MHWRWJLKSA-N	245.709	4.099	30	50	BIEA	
CCCCCCCC[C@@H](CCC)C(=O)O	2600054	SFQZYBRVKZYWDG-GFCCVEGCSA-N	214.349	4.238	30	50	BIEA	
CCCCCCCCc1ccc(O)cc1	2039235	NTDQQZYCCIDJRK-UHFFFAOYSA-N	206.329	4.295	30	50	BIEA	biogenic,in-vitro
C=C[C@@](C)(O)CC/C=C(/C)CCC=C(C)C	13319968	FQTLCLSUCSAZDY-QKXCFHHRSA-N	222.372	4.396	30	50	BIEA	endogenous,in-man
C=CCC[C@H](CC=C)OCc1ccccc1	43199322	PUHZFRAZJSTTRK-HNNXBMFYSA-N	216.324	4.114	30	50	BIEA	
C=CC[C@@H](Nc1ccccc1)c1ccccc1	2173551	ANACTCJTOPAQMB-MRXNPFEDSA-N	223.319	4.416	30	50	BIEA	
C=CC1(O)CCCCCCCCCCC1	5283031	IKDAAKTZPNAEIT-UHFFFAOYSA-N	210.361	4.208	30	50	BIEA	
Oc1ccc(/C=N\c2cccc3ccccc23)cc1	102099008	GWZBECWYBXRWNF-PDGQHHTCSA-N	247.297	4.296	30	50	BIEA	
C=C1CC(C)(C)[C@]23CC=C(C)[C@]12CCC3	71786039	GMQILZLTPLJWQQ-LSDHHAIUSA-N	202.341	4.479	30	50	BIEA	
C(\C/C=N/c1ccccc1)=N/c1ccccc1	100053502	FPKDDRIXOSMQPI-UNZYHPAISA-N	222.291	4.182	30	50	BIEA	in-vitro
C=C1C(=C)C2c3ccccc3C1c1ccccc12	71782923	ADTSKKGHPHDXSC-UHFFFAOYSA-N	230.310	4.390	30	50	BIEA	
C[C@H]1CCC/C(=C\C=C\c2ccccc2)C1=O	4547749	QSHOZLDDTDFAGY-IFZJCPILSA-N	226.319	4.015	30	50	BIEA	
CCCCCCCCCC(=O)OCCC	2516185	OVFMRFMJVFDSAA-UHFFFAOYSA-N	214.349	4.080	30	50	BIEA	in-man,metabolite
CCCCCCCC(=O)OCc1ccccc1	1608575	MWQWCHLIPMDVLS-UHFFFAOYSA-N	234.339	4.090	30	50	BIEA	
N#CC1(c2ccc(Cl)c(Cl)c2)CCCC1	36948406	LIPSDVBHSHEGGB-UHFFFAOYSA-N	240.133	4.329	30	50	BIEA	
C=CCOc1cc(Cl)c(Cl)cc1Cl	71773241	LFKZFXYGYCWQES-UHFFFAOYSA-N	237.513	4.212	30	50	BIEA	
Cc1ccc(N=Cc2ccc(F)cc2)c(C)c1	254497843	QPZSLRMPDKYJSH-UHFFFAOYSA-N	227.282	4.193	30	50	BIEA	
C=C(CC)C(=O)OCC[C@H](C)CCC=C(C)C	101355135	BMNXQKHWPNUFED-CYBMUJFWSA-N	238.371	4.268	30	50	BIEA	
SCCCCCCCCCCCS	39212759	ODMTYGIDMVZUER-UHFFFAOYSA-N	220.447	4.357	30	50	BIEA	
CC(=O)C1=CCCCCCCCCCC1	254475227	MLCBOXBUBJRZHC-UHFFFAOYSA-N	208.345	4.416	30	50	BIEA	
CC(C)C[C@@](C)(C#N)/N=N/[C@@](C)(C#N)CC(C)C	5760093	WYGWHHGCAGTUCH-ATWJUZPFSA-N	248.374	4.095	30	50	BIEA	in-vitro
C=CC[C@@H](Nc1cccc(C)c1)c1ccco1	2484605	XAGDBIASFUVFIX-CQSZACIVSA-N	227.307	4.317	30	50	BIEA	
C=CC[C@H](Nc1cccc(C)c1)c1ccco1	2484604	XAGDBIASFUVFIX-AWEZNQCLSA-N	227.307	4.317	30	50	BIEA	
CSc1ccc([S@+](C)c2ccccc2)cc1	5018300	VXDVFUCVNLIZSS-INIZCTEOSA-N	247.408	4.075	30	50	BIEA	
Clc1ccc(/C=N/c2ccccc2)cc1	17968726	CFBVFBIZXQEQHX-XNTDXEJSSA-N	215.683	4.091	30	50	BIEA	
Cc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1	4665059	VFACJAJCQBVGDJ-IZZDOVSWSA-N	240.277	4.030	30	50	BIEA	
CC(C)C[C@](C)(C#N)[C@@](C)(C#N)CC(C)C	169395719	ZSQZMKLXZYSHCK-ZIAGYGMSSA-N	220.360	4.138	30	50	BIEA	in-vitro
C/C(=N\N=C(/C)c1cccs1)c1cccs1	12342965	CVPWLODMVVPHSM-UTLPMFLDSA-N	248.376	4.043	30	50	BIEA	
Cc1ccc(/C=N/c2ccc(C)cc2C)cc1	4583017	ZCGUBNIMAOLPFV-GZTJUZNOSA-N	223.319	4.362	30	50	BIEA	
Cc1ccc(-c2ccccc2C2(C#N)CC2)s1	600793319	KHNDBAYWRGSEBL-UHFFFAOYSA-N	239.343	4.279	30	50	BIEA	
C=CCn1c(-c2cccc(C)c2)nc2ccccc21	572727	XROKWPCLPCWMAM-UHFFFAOYSA-N	248.329	4.198	30	50	BIEA	
CC1=C2C=C[C@]3(C)CCCC[C@H]3[C@@H]2CCC1=O	4759567	OVAFVKYBXXPAID-YCPHGPKFSA-N	230.351	4.048	30	50	BIEA	
C=C(C)C1(Cl)[C@H]2CC[C@H]1c1ccccc12	101049896	UEYYYGADSBJPDY-STQMWFEESA-N	218.727	4.215	30	50	BIEA	
COc1cccc(/C=N/c2ccccc2Cl)c1	2161708	UTEOQZMRAODUNV-MHWRWJLKSA-N	245.709	4.099	30	50	BIEA	
N#Cc1ccc(C=C2C=C3C(=C2)[C@H]2CC[C@H]3C2)cc1	101080989	MLPNWAQSVQGOPJ-HOTGVXAUSA-N	245.325	4.238	30	50	BIEA	
C=C1CCC=C(C)CC[C@@H](C(C)C)C(=O)C1	253683698	QTFJNWQFKJITEE-AWEZNQCLSA-N	220.356	4.294	30	50	BIEA	biogenic
Cc1c(Cl)cccc1N/C=C1/CCCCC1=O	18097726	CCEUPEQUNNZMDJ-LUAWRHEFSA-N	249.741	4.087	30	50	BIEA	
C=C[C@@](C)(CCC=C(C)C)OC(=O)CCC	1677812	FHLGUOHLUFIAAA-AWEZNQCLSA-N	224.344	4.021	30	50	BIEA	endogenous,in-man
CCCSc1ccccc1C1(C#N)CCC1	44125487	XHINUPGTBDOWFC-UHFFFAOYSA-N	231.364	4.134	30	50	BIEA	
Cc1ccc(/C=N/c2ccc(C)cc2)cc1	1027827	LKMIOABGTREIHR-LFIBNONCSA-N	209.292	4.054	30	50	BIEA	
C/C=C/[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1	267330393	WFVBLRKVRNUULX-AXEKWBSNSA-N	225.335	4.408	30	50	BIEA	
Cc1ccccc1-c1ccc(C#N)c(Cl)c1	85476820	HDLHZNJTQIZTOX-UHFFFAOYSA-N	227.694	4.187	30	50	BIEA	in-vitro
C[Si](C)(C)CCSCc1ccc(C#N)cc1	725245434	IEWKMDFDHOABQN-UHFFFAOYSA-N	249.455	4.130	30	50	BIEA	
C=C[C@]1(C)Cc2occ(C)c2C[C@@H]1C(=C)C	14559786	HICAMHOOTMOHPA-UKRRQHHQSA-N	216.324	4.071	30	50	BIEA	endogenous,in-man
N#Cc1ccccc1-c1ccc(F)c(Cl)c1	74937845	MVUUUJVDXYEMKT-UHFFFAOYSA-N	231.657	4.018	30	50	BIEA	in-vitro
CSc1ccc(/N=C/c2cccs2)cc1	44125238	YMPRCGRVPSYXPU-UKTHLTGXSA-N	233.361	4.221	30	50	BIEA	
C(=Nc1nc2ccccc2s1)c1cccs1	256015605	ZHNPLQDXWZYQMN-UHFFFAOYSA-N	244.344	4.108	30	50	BIEA	
COc1ccccc1/C=N/c1cc(C)cc(C)c1	2171449	PJNQOXFRSOFZAM-GZTJUZNOSA-N	239.318	4.063	30	50	BIEA	
CCCCCCCCN[C@@H]1COc2ccccc21	95749519	FUMHINSMLBDDDR-OAHLLOKOSA-N	247.382	4.070	30	50	BIEA	
Cc1ccc(-c2cccc(C#N)c2)cc1Cl	74937819	UHBIPJZPCKGXMO-UHFFFAOYSA-N	227.694	4.187	30	50	BIEA	in-vitro
CC(C)CC[C@@H](CC#N)[C@@H]1CCOC(C)(C)C1	4837976	DVZSHGGMQFMXEW-UONOGXRCSA-N	237.387	4.158	30	50	BIEA	
CCCCCCCCc1ccc(C(=O)O)cc1	1697881	ZQLDNJKHLQOJGE-UHFFFAOYSA-N	234.339	4.288	30	50	BIEA	biogenic,in-vitro
O=C(/C=C/c1ccccc1)c1ccc(Cl)cc1	3894724	HIINIOLNGCQCSM-IZZDOVSWSA-N	242.705	4.236	30	50	BIEA	biogenic,in-vitro
COc1cccc(/C=N/c2cccc(C)c2C)c1	2165679	HAJUACACVQGZCA-GZTJUZNOSA-N	239.318	4.063	30	50	BIEA	
COc1ccccc1/N=C/c1cccc(Cl)c1	2161919	CFAWVOWSNYBDSH-MHWRWJLKSA-N	245.709	4.099	30	50	BIEA	
CCCCCCCCCC(=O)Nc1ccccn1	8450732	LADYSPNGLJJRFE-UHFFFAOYSA-N	248.370	4.161	30	50	BIEA	
CC(C)O[C@H](CCC#N)c1ccc(Cl)cc1	2044163	YBAIQXPHJJTGMX-CYBMUJFWSA-N	237.730	4.110	30	50	BIEA	
C=C[C@](C)(CCC=C(C)C)OC(=O)CCC	1850094	FHLGUOHLUFIAAA-CQSZACIVSA-N	224.344	4.021	30	50	BIEA	endogenous,in-man
Cc1ccc(C(=O)/C=C\C=C/c2ccccc2)cc1	31500987	RZQJWYNOZJISEX-OZDSWYPASA-N	248.325	4.447	30	50	BIEA	
Clc1cccc(/N=C/c2ccco2)c1Cl	2171388	NHPAJMJTNVTTRN-VGOFMYFVSA-N	240.089	4.337	30	50	BIEA	
C=C(C)[C@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1	1708726	KUFXJZXMWHNCEH-WFASDCNBSA-N	218.340	4.048	30	50	BIEA	endogenous,in-man
C=CCSc1nc(Cl)cc2ccccc12	95099990	HKXMBNDAHBPJCI-UHFFFAOYSA-N	235.739	4.166	30	50	BIEA	
O/N=C1\CC2(CCCCC2)C2=C1CCCC2	6613453	QNSCVPMNLSPSTO-FYWRMAATSA-N	219.328	4.041	30	50	BIEA	
Cc1ccc(/N=C/c2c[nH]c3ccccc23)cc1	499454	OPUZFNDUUCKCHZ-LICLKQGHSA-N	234.302	4.227	30	50	BIEA	
O=C1C=Cc2c(-c3ccccc3)oc3cccc1c23	1620029	OIBPBAHSVWNURP-UHFFFAOYSA-N	246.265	4.309	30	50	BIEA	
CC1(C)CC(=O)C=C(Nc2cccc(Cl)c2)C1	563157	CEQJQTUWWPLELV-UHFFFAOYSA-N	249.741	4.025	30	50	BIEA	
CCCCCCC[n+]1ccc2ccccc2c1	2897611	WRWHJHCHJDFABB-UHFFFAOYSA-N	228.359	4.098	30	50	BIEA	
C=C[C@](C)(O)/C=C/C1=C(C)CCCC1(C)C	5766317	PZGYHDPZANRCSM-GDXASINISA-N	220.356	4.006	30	50	BIEA	in-vitro
CCOc1ccc(/C=N/c2ccc(C)cc2)cc1	244713	YMFBPVJGWVISMV-SFQUDFHCSA-N	239.318	4.144	30	50	BIEA	
C=C[C@]12CCCCCCCCCC[C@@H]1O2	3106358	GKPLONGGOJXWJN-KBPBESRZSA-N	208.345	4.225	30	50	BIEA	
CC(C)c1ccc(N/C=C/C(=O)C(C)(C)C)cc1	16575879	SOANPZLQTNWENI-ZHACJKMWSA-N	245.366	4.351	30	50	BIEA	
N#C[C@@H](Cc1ccccc1Cl)c1ccccc1	41285943	DNGHUWVJBXVDDU-CQSZACIVSA-N	241.721	4.190	30	50	BIEA	
Cc1ccc(/N=C/c2ccc(F)cc2)cc1C	100042064	HBEHYGAVDFVSNN-LICLKQGHSA-N	227.282	4.193	30	50	BIEA	
O=C(/C=C/c1ccccc1)c1cccc(Cl)c1	4792745	CTOPNSVRZAUZGA-MDZDMXLPSA-N	242.705	4.236	30	50	BIEA	
CCCCCCCCCCOC(=O)CC	1848561	HUOYUOXEIKDMFT-UHFFFAOYSA-N	214.349	4.080	30	50	BIEA	endogenous,in-man
N#Cc1cccc(-c2cccc(C(F)(F)F)c2)c1	1257761	MSTIXQZVGRDESK-UHFFFAOYSA-N	247.219	4.244	30	50	BIEA	
Oc1ccccc1C=Nc1ccc2ccccc2c1	254762093	FLUBOKFZUHGTFP-UHFFFAOYSA-N	247.297	4.296	30	50	BIEA	
C(=C/c1ccccc1)\C=N\c1ccccc1	16978938	RGKOSCNIXIHSDE-NJKRNUQASA-N	207.276	4.102	30	50	BIEA	
C=C1CCC23CCC(=C)C12C1(CC3)CC1	71785961	VRXKLRDJTNDOIV-UHFFFAOYSA-N	200.325	4.233	30	50	BIEA	
O=C(/C=C/C=C/c1ccccc1)c1ccccc1	1577117	QONKLJMPKWQQFG-HPIZBCMHSA-N	234.298	4.139	30	50	BIEA	in-vitro
CC(C)C[C@](C)(C#N)[C@](C)(C#N)CC(C)C	169395714	ZSQZMKLXZYSHCK-OKILXGFUSA-N	220.360	4.138	30	50	BIEA	in-vitro
CC1=C2C=C[C@]3(C)CCCC[C@@H]3[C@@H]2CCC1=O	4759563	OVAFVKYBXXPAID-FMKPAKJESA-N	230.351	4.048	30	50	BIEA	
C/C(=N\Nc1cccc2cccnc12)C(C)(C)C	4955648	SSLWSHDNBDALBY-GZTJUZNOSA-N	241.338	4.069	30	50	BIEA	
CCCOc1ccc(-c2ccc(C#N)cc2)cc1	2030434	RZCQJZFWJZHMPK-UHFFFAOYSA-N	237.302	4.014	30	50	BIEA	
O=C1C=C2CCCCCCCCC[C@@H](C1)C2	1584173	XCKBJVCJBDJVRN-CQSZACIVSA-N	220.356	4.416	30	50	BIEA	
C#C[C@]1(C)CC[C@@H](C(=C)C)[C@@H](c2ccccc2)O1	3881677	KMULJELYGAFWKQ-GVDBMIGSSA-N	240.346	4.122	30	50	BIEA	biogenic
CCCC/N=C/c1ccc(/C=N/CCCC)cc1	15781223	CDROIJAGZGVSOY-HBKJEHTGSA-N	244.382	4.125	30	50	BIEA	
CCCCCCCCc1ccc(O)cc1O	3637921	JPUHXNRAGDKQRD-UHFFFAOYSA-N	222.328	4.001	30	50	BIEA	
CCC/C=C(\CCC)B1OC(C)(C)C(C)(C)O1	196005429	MVGKIRIFMYLBJA-VAWYXSNFSA-N	238.180	4.144	30	50	BIEA	
CC1=CCC(=C(C)C)C(=O)CC(C)=CCC1	253635153	CAULGCQHVOVVRN-UHFFFAOYSA-N	218.340	4.359	30	50	BIEA	biogenic,in-vitro
CCCCCCCCCCn1ccnc1C	2558993	BKFRZOZNMWIFLH-UHFFFAOYSA-N	222.376	4.332	30	50	BIEA	
Clc1ccc(/N=C/c2cccs2)cc1	100039071	SEJGFKXSPGDMJQ-MDWZMJQESA-N	221.712	4.152	30	50	BIEA	
CCCc1ccc(-c2ccc(C#N)cc2)cc1	1256532	XFMPTZWVMVMELB-UHFFFAOYSA-N	221.303	4.178	30	50	BIEA	
Cc1ccc(/C=C/C(=O)c2ccc(F)cc2)s1	4108767	RESDEUOXTVNZGW-CMDGGOBGSA-N	246.306	4.092	30	50	BIEA	
C/C(CC(c1ccccc1)c1ccccc1)=N\O	17286513	PKXVKWDFDWUPQB-GHRIWEEISA-N	239.318	4.059	30	50	BIEA	
C(=NNc1ccccc1)c1cccc2ccccc12	263622089	LZBBNWIOKRKLPX-UHFFFAOYSA-N	246.313	4.286	30	50	BIEA	
CC(C)Oc1ccc([C@H](CC#N)C(C)C)cc1	477148	QDRHEPSNUGUOQH-OAHLLOKOSA-N	231.339	4.127	30	50	BIEA	
N#C[C@@H](Nc1ccc(Cl)cc1)c1ccccc1	102329	PEMLGSVHDFCRIY-CQSZACIVSA-N	242.709	4.017	30	50	BIEA	
C#C[C@@](C)(O)CCC[C@@H](C)CCCC(C)C	1813959	OWRXWSVBJIIORE-LSDHHAIUSA-N	224.388	4.003	30	50	BIEA	
C#CCCCCN[C@H](CC)c1cccc(Cl)c1	170591546	RLRKFOUAIDRNOE-OAHLLOKOSA-N	249.785	4.184	30	50	BIEA	
CCCCCCCCOc1ccccc1	1995140	ZPIRTVJRHUMMOI-UHFFFAOYSA-N	206.329	4.426	30	50	BIEA	
CCCc1ccc(C#Cc2ccc(F)cc2)cc1	168519140	VQFRZGGKKHHZML-UHFFFAOYSA-N	238.305	4.178	30	50	BIEA	
Cc1ccc(N=Cc2ccccc2O)cc1Cl	254047089	UAXRVVVUIYPSRP-UHFFFAOYSA-N	245.709	4.105	30	50	BIEA	
CCCCCCCc1nc2ccccc2[nH]1	8385772	RJRKURJUHLRUPD-UHFFFAOYSA-N	216.328	4.076	30	50	BIEA	
Cc1ccc(OCCCCCCS)cc1C	3876724	RGRNKJVPAKDRFU-UHFFFAOYSA-N	238.396	4.172	30	50	BIEA	
C=C[C@@H]1Cc2ccc(cc2)CCc2ccc1cc2	3136923	PPRRQQMUSINZAO-QGZVFWFLSA-N	234.342	4.298	30	50	BIEA	
N#Cc1cccc(-c2ccc(F)c(Cl)c2)c1	85477113	HSHQJPCMYPHEFP-UHFFFAOYSA-N	231.657	4.018	30	50	BIEA	in-vitro
CC(C)C[C@@](C)(C#N)[C@](C)(C#N)CC(C)C	169395724	ZSQZMKLXZYSHCK-KBPBESRZSA-N	220.360	4.138	30	50	BIEA	in-vitro
O=C(/C=C/C=C/c1ccccc1)c1cccs1	2164326	WDGJTVOZMOYTKN-LUZURFALSA-N	240.327	4.200	30	50	BIEA	
CC(C)(C)[C@](C)(C#N)Nc1ccc(Cl)cc1	88161	RUFUBNZKPURVRF-ZDUSSCGKSA-N	236.746	4.080	30	50	BIEA	
c1ccc(NN=C2CCCCCCC2)cc1	1233216	XIMXNKZJCWOISU-UHFFFAOYSA-N	216.328	4.199	30	50	BIEA	
CC(=O)/C=C/c1ccccc1Oc1ccccc1	1389772	WXPUNSSHHJZANP-VAWYXSNFSA-N	238.286	4.081	30	50	BIEA	
C(=N/Nc1ccccc1)\c1cccc2ccccc12	4826059	LZBBNWIOKRKLPX-QGOAFFKASA-N	246.313	4.286	30	50	BIEA	
CCCCCCCC(=O)OCCCCC	1608718	GJWGZSBNFSBUPX-UHFFFAOYSA-N	214.349	4.080	30	50	BIEA	endogenous,in-man
C=C[C@@]1(C)Cc2occ(C)c2C[C@@H]1C(=C)C	14559789	HICAMHOOTMOHPA-HIFRSBDPSA-N	216.324	4.071	30	50	BIEA	endogenous,in-man
CCCCCCCCCn1nc(C)cc1C	100291909	LPNJJEDITSYXDK-UHFFFAOYSA-N	222.376	4.251	30	50	BIEA	
CCCCCCCCCCCSC(=N)N	97973038	KBGJPHYEPICICD-UHFFFAOYSA-N	230.421	4.144	30	50	BIEA	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@@H]13)C2(C)C	49708061	ITYNGVSTWVVPIC-XVIXHAIJSA-N	204.357	4.271	30	50	BIEA	endogenous,in-man
COc1cccc(/C=N/c2cc(C)ccc2C)c1	2165685	UQBVQOXZNGXIBG-GZTJUZNOSA-N	239.318	4.063	30	50	BIEA	
CCCCCCCOC(=O)CCCCCC	1845930	QOIIBPAJVWFEPE-UHFFFAOYSA-N	228.376	4.470	30	50	BIEA	endogenous,in-man
CCCCCCCCCC[C@H]1CCOC1=O	100302281	KYJJUDFDEQLXEA-ZDUSSCGKSA-N	226.360	4.080	30	50	BIEA	
C/C(=C\c1ccc(C)cc1)C(=O)c1ccccc1	4666800	MAQRNLPENPENIM-WYMLVPIESA-N	236.314	4.281	30	50	BIEA	
C=C1[C@H]2CC[C@H]3[C@H]2C(C)(C)CCC[C@@]13C	100043225	PDSNLYSELAIEBU-OSFYFWSMSA-N	204.357	4.415	30	50	BIEA	biogenic,in-vitro
CCCCCCCCCCCCOCC(=O)O	100933502	RFLZOPFYDJEUDJ-UHFFFAOYSA-N	244.375	4.009	30	50	BIEA	
C=C1CCC23CCC4(CC4)C12C1(CC3)CC1	71785962	QAXMEFMXRAFJSC-UHFFFAOYSA-N	214.352	4.457	30	50	BIEA	
CSc1ccc(-c2ccc(C#N)c(F)c2)cc1	85477279	WSYKTWQDJFYUPX-UHFFFAOYSA-N	243.306	4.086	30	50	BIEA	in-vitro
CCCCCCCCCCCC(=O)OCC	1648325	MMXKVMNBHPAILY-UHFFFAOYSA-N	228.376	4.470	30	50	BIEA	endogenous,in-man
CC(/C=C/c1ccccc1)=N\Nc1ccccc1	5223119	ZIKCEPRFGILSQT-MIFVOYFBSA-N	236.318	4.188	30	50	BIEA	
C(#CSc1ccccc1)Sc1ccccc1	2173068	VRAMRYCNKMPTLJ-UHFFFAOYSA-N	242.368	4.489	30	50	BIEA	
C(CC=Nc1ccccc1)=Nc1ccccc1	256082994	FPKDDRIXOSMQPI-UHFFFAOYSA-N	222.291	4.182	30	50	BIEA	
CCCCCCCCCc1ccncc1	2564299	JFPZVDQDDRHZBN-UHFFFAOYSA-N	205.345	4.375	30	50	BIEA	
Cc1cc2c(cc1C#N)C(C)(C)CCC2(C)C	3086324	JMVYINPIOHLYMK-UHFFFAOYSA-N	227.351	4.216	30	50	BIEA	
C=CCCCCCCCCC(=O)OCC=C	1691281	VJOZUTGJXVDWDJ-UHFFFAOYSA-N	224.344	4.022	30	50	BIEA	endogenous,in-man
CCCCCCCCc1ccc(C=O)cc1	2584251	IHKVZPVHTKOSLW-UHFFFAOYSA-N	218.340	4.402	30	50	BIEA	in-vitro
CC(C)CC[C@@H](CC#N)[C@H]1CCOC(C)(C)C1	4837983	DVZSHGGMQFMXEW-KBPBESRZSA-N	237.387	4.158	30	50	BIEA	
C/C1=C/CC/C(C)=C/CC(C)(C)/C=C/C1=O	31356863	GIHNTRQPEMKFKO-WHILTJODSA-N	218.340	4.214	30	50	BIEA	in-vitro
CC1(/C(CCc2ccccc2)=N/O)CCCCC1	4006057	INKZKSZBCHFING-BMRADRMJSA-N	245.366	4.420	30	50	BIEA	
C=CCCC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C	2041241	FXCYGAGBPZQRJE-NKSUMMKUSA-N	232.367	4.460	30	50	BIEA	endogenous,in-man
COc1ccc(/C=N/c2cc(C)cc(C)c2)cc1	2165713	FRXQWPSBUNRGSH-GZTJUZNOSA-N	239.318	4.063	30	50	BIEA	
C/C(C=Nc1ccc(C)cc1)=C\c1ccco1	254877578	VOAWYLAAXIULOW-GLWOHCGISA-N	225.291	4.394	30	50	BIEA	
C=C1[C@H]2CC[C@@H]3[C@H]2[C@H](C(C)C)CC[C@]13C	57990140	VOBBUADSYROGAT-VYDRJRHOSA-N	204.357	4.271	30	50	BIEA	in-vitro
N#Cc1cccc(F)c1Oc1ccc(Cl)cc1	215980403	RAGPQQSQHUJZNM-UHFFFAOYSA-N	247.656	4.143	30	50	BIEA	
C#C[C@](C)(O)CCC[C@@H](C)CCCC(C)C	1813961	OWRXWSVBJIIORE-GJZGRUSLSA-N	224.388	4.003	30	50	BIEA	
O=C(/C=C/c1ccccc1Cl)c1ccccc1	5278610	IGSYOTSSTZUGIA-ZHACJKMWSA-N	242.705	4.236	30	50	BIEA	
O=C(/C=C/c1ccc2ccccc2c1)c1ccoc1	5777827	GVRRNXHKGSQJBT-SOFGYWHQSA-N	248.281	4.329	30	50	BIEA	
CCC1CCC(B2OC(C)(C)C(C)(C)O2)CC1	209772289	ZGPOUQSBNUIMGT-UHFFFAOYSA-N	238.180	4.049	30	50	BIEA	
CCCCCCCCNC1CCCCC1	2509149	BZOMWVINCXFIBP-UHFFFAOYSA-N	211.393	4.269	30	50	BIEA	
CCCCCCCCCCC[N+](C)(C)[O-]	2516963	OZHBUVQCJMARBN-UHFFFAOYSA-N	215.381	4.091	30	50	BIEA	in-vivo
Cc1ccc(Cl)cc1N=Cc1ccccc1O	254711413	XIMATYDWNQNCNW-UHFFFAOYSA-N	245.709	4.105	30	50	BIEA	
Cc1ccc(-c2ccc(C#N)cc2)cc1Cl	74937805	QWNAUDRHDSTNOA-UHFFFAOYSA-N	227.694	4.187	30	50	BIEA	in-vitro
Cc1ccc(Cl)cc1/N=C/c1cccs1	17060049	MRKCAMROVSYVMP-RIYZIHGNSA-N	235.739	4.461	30	50	BIEA	
C=C1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C	57986735	DYLPEFGBWGEFBB-GUIRCDHDSA-N	204.357	4.415	30	50	BIEA	biogenic,in-vitro
Cc1cccc(/N=C/c2ccccc2Cl)c1	2161766	NDRZLMUXPCFNMU-MHWRWJLKSA-N	229.710	4.399	30	50	BIEA	
CCCCCCCC/C=C\CCCCO	59724924	ZYTGEAXLNDKCTI-KTKRTIGZSA-N	212.377	4.456	30	50	BIEA	in-vitro
C=C[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1	245189270	JHXJAWXZLWDDED-MQMHXKEQSA-N	211.308	4.018	30	50	BIEA	in-vitro
CCCCCCCC(=O)OCCc1ccccc1	1608733	ASETYIALRXDVDF-UHFFFAOYSA-N	248.366	4.133	30	50	BIEA	endogenous,in-man
CC(=C=CC(C)(C)/C=N/O)CCC=C(C)C	2097438	JTOJDVLRZXEYJH-RVDMUPIBSA-N	221.344	4.320	30	50	BIEA	biogenic
C[Si](C)(C)CCSCc1cccc(C#N)c1	725245593	KJDZWMQNFBMBTF-UHFFFAOYSA-N	249.455	4.130	30	50	BIEA	
N#CC1(c2ccc(Cl)cc2Cl)CCCC1	20429400	RVLMAXHTTGFOID-UHFFFAOYSA-N	240.133	4.329	30	50	BIEA	
CCCCCCCCCC1=NCCS1	101367487	FNPHHYAGXWXNDT-UHFFFAOYSA-N	213.390	4.272	30	50	BIEA	
C=C(C)[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@@H]21	245380139	SAWJHMOBEQAZRA-JONQDZQNSA-N	232.367	4.247	30	50	BIEA	
CCCCCCCCCCCC1=NCCO1	1598600	OCSXKMIYKAIBCF-UHFFFAOYSA-N	225.376	4.336	30	50	BIEA	
CCCCCCCCCCCCCO	1680803	XFRVVPUIAFSTFO-UHFFFAOYSA-N	200.366	4.290	30	50	BIEA	endogenous,in-man
C=C1CC[C@H]2CO[C@@H]([C@H]3CCC=C(C)C3)[C@H]1C2	229831947	NLMXZKLHJBQARC-UGUYLWEFSA-N	232.367	4.104	30	50	BIEA	biogenic
C#C[C@@](C)(O)CCC[C@H](C)CCCC(C)C	1813958	OWRXWSVBJIIORE-HUUCEWRRSA-N	224.388	4.003	30	50	BIEA	
CCCCCCCCC(=O)OCCC(C)C	2564122	SHGMLOSSRPFLKG-UHFFFAOYSA-N	228.376	4.326	30	50	BIEA	endogenous,in-man
CCC(=O)/C=C/C1=C(C)CCCC1(C)C	16997539	LMWNGLDCJDIIBR-CMDGGOBGSA-N	206.329	4.048	30	50	BIEA	endogenous,in-man
CCc1cc2c(cc1C#N)C(C)(C)CCC2(C)C	3086325	LELXPNKVSBCRLR-UHFFFAOYSA-N	241.378	4.470	30	50	BIEA	
CCCCC#CCCCCCCCC(=O)OC	25720995	KKPNKVPBWQJZOL-UHFFFAOYSA-N	238.371	4.084	30	50	BIEA	
C=C[C@@]12CCCCCCCCCC[C@@H]1O2	3106359	GKPLONGGOJXWJN-UONOGXRCSA-N	208.345	4.225	30	50	BIEA	
Fc1ccc(/N=C/C=C/c2ccccc2)cc1	4759186	OPKYZHOEFJCYAD-FZHIPVGDSA-N	225.266	4.241	30	50	BIEA	
CCCCCCCCCCNC(=O)OC(C)C	1678728	XQTZTBJGZIQWFC-UHFFFAOYSA-N	243.391	4.262	30	50	BIEA	
CCCCCCCC[C@@](C)(CC)C(=O)O	112874258	JFWZRVKAMYDLHQ-CYBMUJFWSA-N	214.349	4.238	30	50	BIEA	
CCCCCCCc1cc(=O)c2ccccc2[nH]1	48307275	UYRHHBXYXSYGHA-UHFFFAOYSA-N	243.350	4.041	30	50	BIEA	in-vitro
Cc1cccc(/N=C/c2cccc(Cl)c2)c1	2161922	WNTNEHPGKUQJIV-MHWRWJLKSA-N	229.710	4.399	30	50	BIEA	
C=C[C@]1(C)Cc2occ(C)c2C[C@H]1C(=C)C	14559784	HICAMHOOTMOHPA-DZGCQCFKSA-N	216.324	4.071	30	50	BIEA	endogenous,in-man
CCCCCC/C=C/B1OC(C)(C)C(C)(C)O1	169747162	KQTOSGTXAFJZSJ-VAWYXSNFSA-N	238.180	4.144	30	50	BIEA	
C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@H]3C)C2(C)C	49757402	ITYNGVSTWVVPIC-DHGKCCLASA-N	204.357	4.271	30	50	BIEA	endogenous,in-man
C=CCSCCC1=CC[C@H]2C[C@H]1C2(C)C	101020939	SSVUDRSVVBMRKC-QWHCGFSZSA-N	222.397	4.288	30	50	BIEA	
C=C[C@@]12CCCCCCCCCC[C@H]1O2	3106357	GKPLONGGOJXWJN-ZIAGYGMSSA-N	208.345	4.225	30	50	BIEA	
C/C(=N\[C@H](C)c1ccccc1)c1ccccc1	34591214	HXVFIDKQGMXDOK-UDIPDBSGSA-N	223.319	4.257	30	50	BIEA	
C#CCCCCN[C@@H](CC)c1cccc(Cl)c1	170591545	RLRKFOUAIDRNOE-HNNXBMFYSA-N	249.785	4.184	30	50	BIEA	
C=CCCCCCCCCC[C@](C)(O)C(C)=O	36405950	RUHOKTPCMAKIKM-HNNXBMFYSA-N	240.387	4.023	30	50	BIEA	
CCCC[C@@H](/C=C1\CCCCC1=O)CC	1690328	KBSFOAUXMZPTDU-OWRWYXLESA-N	208.345	4.272	30	50	BIEA	
CC(C)CC[C@H](CC#N)[C@@H]1CCOC(C)(C)C1	4837979	DVZSHGGMQFMXEW-ZIAGYGMSSA-N	237.387	4.158	30	50	BIEA	
C[Si](C)(C)C#Cc1cccc2ccccc12	169746861	WATBCTJRCLNXNF-UHFFFAOYSA-N	224.379	4.069	30	50	BIEA	
CC1=C2C=C[C@]3(C)CCCC[C@@H]3[C@H]2CCC1=O	101018650	OVAFVKYBXXPAID-LZWOXQAQSA-N	230.351	4.048	30	50	BIEA	
C=CCNc1nc(-c2ccc(C)cc2C)cs1	2497628	AVLFDUJZGYZRDK-UHFFFAOYSA-N	244.363	4.025	30	50	BIEA	
Clc1ccc(/N=C/c2ccco2)c(Cl)c1	3161457	MIZWEEUKKGDJQI-VGOFMYFVSA-N	240.089	4.337	30	50	BIEA	
CC1(C)OB(CCC2CCCCC2)OC1(C)C	169745964	LDKDGYZAIIKCGK-UHFFFAOYSA-N	238.180	4.049	30	50	BIEA	
Cc1cc(C)c(C)c(OCCCCCS)c1	3876717	QCGFHMIELVJJFR-UHFFFAOYSA-N	238.396	4.091	30	50	BIEA	
Cc1c(Cl)cccc1N=Cc1ccccc1O	252438303	VBDFQHGTRKWGLZ-UHFFFAOYSA-N	245.709	4.105	30	50	BIEA	
C[C@@H](c1ccccc1)[C@@H](C#N)c1ccccc1	1664069	DRIXCPODDGFEDD-XJKSGUPXSA-N	221.303	4.097	30	50	BIEA	
CC(C)CCCC1=CC[C@](C)(C=O)CC1	5373548	MVTYXAVPKZRAMW-AWEZNQCLSA-N	208.345	4.128	30	50	BIEA	
N#Cc1ccc(-c2cccc(Cl)c2Cl)o1	6700913	VSUDQIQZUCLIIL-UHFFFAOYSA-N	238.073	4.125	30	50	BIEA	
CCCC[S+](CCCC)CCCC	38322279	XDQXIEKWEFUDFK-UHFFFAOYSA-N	203.415	4.005	30	50	BIEA	in-vitro
CCCCCCCCCCOCCC#N	2566469	VBBZORLTUCTLEO-UHFFFAOYSA-N	211.349	4.057	30	50	BIEA	
C=C[C@@](C)(O)CC/C=C(\C)CCC=C(C)C	1531550	FQTLCLSUCSAZDY-ATGUSINASA-N	222.372	4.396	30	50	BIEA	endogenous,in-man
CC[C@H](c1ccccc1)[C@H](C#N)c1ccccc1	1685689	KOAYHNNDGAXATM-IAGOWNOFSA-N	235.330	4.488	30	50	BIEA	
CCCCCCCCCCCC[S@](C)=O	71295195	CJPDBKNETSCHCH-OAHLLOKOSA-N	232.433	4.286	30	50	BIEA	
C=C1CC(C)(C)[C@@]23CC=C(C)[C@]12CCC3	101037713	GMQILZLTPLJWQQ-HUUCEWRRSA-N	202.341	4.479	30	50	BIEA	
CCCCCCCCCCCc1ncc[nH]1	2391101	LLEASVZEQBICSN-UHFFFAOYSA-N	222.376	4.483	30	50	BIEA	in-vitro
CCCCCCCC[C@H](C)CCC(=O)O	3074791	STDXFMGAJMQOFF-LBPRGKRZSA-N	214.349	4.238	30	50	BIEA	
N#CCCn1c(-c2ccccc2)cc2ccccc21	2495043	DOMRPZRFDJPHCC-UHFFFAOYSA-N	246.313	4.222	30	50	BIEA	
Cc1ccc(OCCCCCCS)c(C)c1	3876723	LQIHHPXBRYDFJE-UHFFFAOYSA-N	238.396	4.172	30	50	BIEA	
C=C(C)c1cc(Br)ccc1Cl	143846699	FEOVLGDAHVPWOZ-UHFFFAOYSA-N	231.520	4.136	30	50	BIEA	
Cc1ccc(Sc2cccc(C#N)c2C)cc1	332265	PLZXBJNMLYQZNZ-UHFFFAOYSA-N	239.343	4.326	30	50	BIEA	
Cc1cc(C)c2sc(C#N)c(Cl)c2c1	725344379	QORAGXCLTBSYDJ-UHFFFAOYSA-N	221.712	4.043	30	50	BIEA	
C=C1CC[C@H]2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@H]12	71785981	YZTNUNFLAAHBMK-ABHRYQDASA-N	204.357	4.415	30	50	BIEA	
CCSc1cccc(-c2cccc(C#N)c2)c1	1875290121	XPCAQDCSELGLOU-UHFFFAOYSA-N	239.343	4.337	30	50	BIEA	
CC(C)CCCC1=CC[C@@](C)(C=O)CC1	5373520	MVTYXAVPKZRAMW-CQSZACIVSA-N	208.345	4.128	30	50	BIEA	
CCCCCCCCCCCN(C)CC	148216560	UAZLVXVDAOJZEH-UHFFFAOYSA-N	213.409	4.469	30	50	BIEA	
CC1(C)OB(CCCC2CCCC2)OC1(C)C	169745970	ADJQPAJSVVAGBR-UHFFFAOYSA-N	238.180	4.049	30	50	BIEA	
CCCCCCCCC(=O)Nc1ccc(O)cc1	1655644	VQLURHRLTDWRLX-UHFFFAOYSA-N	249.354	4.081	30	50	BIEA	in-vitro
C=C[C@](C)(O)CC/C=C(/C)CCC=C(C)C	13319967	FQTLCLSUCSAZDY-SZGZABIGSA-N	222.372	4.396	30	50	BIEA	endogenous,in-man
CC(C)=C1C/C=C(\C)CC/C=C(\C)CC1=O	31308583	CAULGCQHVOVVRN-SWZPTJTJSA-N	218.340	4.359	30	50	BIEA	biogenic,in-vitro
CCc1ccc(/N=C/c2c[nH]c3ccccc23)cc1	225845	LLWFUBPLEXMKGK-WOJGMQOQSA-N	248.329	4.481	30	50	BIEA	
Oc1ccccc1/C=N/c1cccc2ccccc12	95919529	SOJUPXWRMKYNLZ-LDADJPATSA-N	247.297	4.296	30	50	BIEA	
CCCCCCCCCCCCOC(C)=O	1694423	VZWGRQBCURJOMT-UHFFFAOYSA-N	228.376	4.470	30	50	BIEA	endogenous,in-man
C=C(C)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1	1708728	KUFXJZXMWHNCEH-DOMZBBRYSA-N	218.340	4.048	30	50	BIEA	endogenous,in-man
CC(C)=CC(=O)C[C@H](C)c1ccc(C)cc1	6071066	NAAJVHHFAXWBOK-ZDUSSCGKSA-N	216.324	4.024	30	50	BIEA	endogenous,in-man
CC(C)(C)[C@@](C)(C#N)Nc1ccc(Cl)cc1	88158	RUFUBNZKPURVRF-CYBMUJFWSA-N	236.746	4.080	30	50	BIEA	
CC1=CCC(C)(C)C=CC(=O)C(C)=CCC1	253659032	GIHNTRQPEMKFKO-UHFFFAOYSA-N	218.340	4.214	30	50	BIEA	biogenic,in-vitro
Oc1cccc(/C=N/c2cccc3ccccc23)c1	515533	NACYNHPVSWFUHO-LDADJPATSA-N	247.297	4.296	30	50	BIEA	
C=C1CC[C@H]2CO[C@@H]([C@@H]3CCC=C(C)C3)[C@H]1C2	229831956	NLMXZKLHJBQARC-WCVJEAGWSA-N	232.367	4.104	30	50	BIEA	biogenic
CCCCCCCCOC(=O)c1ccccc1	1583985	VECVSKFWRQYTAL-UHFFFAOYSA-N	234.339	4.204	30	50	BIEA	biogenic
N#C[C@H](Cc1ccccc1Cl)c1ccccc1	41285940	DNGHUWVJBXVDDU-AWEZNQCLSA-N	241.721	4.190	30	50	BIEA	
Cc1ccc(/C=C/C(=O)/C=C/c2ccccc2)cc1	2167461	DBDJWKCEIXOUDX-PHEQNACWSA-N	248.325	4.291	30	50	BIEA	
CC(C)c1ccc(/C=N/c2ccc(O)cc2)cc1	515536	NRPJLMMBEGUBFO-GZTJUZNOSA-N	239.318	4.266	30	50	BIEA	
Cc1ccc(C)c(/N=C/c2ccccc2)c1	2170732	OYAVACNRKWWWOQ-LFIBNONCSA-N	209.292	4.054	30	50	BIEA	
C#C[C@]1(C)CC[C@H](C(=C)C)[C@@H](c2ccccc2)O1	2083351	KMULJELYGAFWKQ-BRWVUGGUSA-N	240.346	4.122	30	50	BIEA	biogenic
FC(F)(F)c1ccc(/N=C/c2ccccc2)cc1	44125211	ZQQSGFXNCOOJSV-VCHYOVAHSA-N	249.235	4.456	30	50	BIEA	
C=C(CC)C(=O)OCC[C@@H](C)CCC=C(C)C	101355138	BMNXQKHWPNUFED-ZDUSSCGKSA-N	238.371	4.268	30	50	BIEA	
N#CC1(c2ccc(-c3cccnc3)cc2)CCCC1	426627812	OVFZUCNXCAJKMW-UHFFFAOYSA-N	248.329	4.084	30	50	BIEA	
C=C(C[Si](C)(C)C)C[Si](C)(C)C	169830874	GAIZPGZRSSRFOZ-UHFFFAOYSA-N	200.474	4.219	30	50	BIEA	
CCCCCCCCC[C@@H]1CCCC(=O)O1	59257760	SKQYTJLYRIFFCO-CYBMUJFWSA-N	226.360	4.223	30	50	BIEA	endogenous,in-man
CCCCCCCCCCCCC(=O)OC	1635630	JNDDPBOKWCBQSM-UHFFFAOYSA-N	228.376	4.470	30	50	BIEA	biogenic,in-vitro
N#Cc1ccc(-c2ccc(OC3CCC3)cc2)cc1	225655601	BOHGOFVUMJCKEK-UHFFFAOYSA-N	249.313	4.157	30	50	BIEA	
CCCCCCCCCCCCOC[C@H]1CO1	17263701	VMSIYTPWZLSMOH-HNNXBMFYSA-N	242.403	4.323	30	50	BIEA	in-vitro
C=C[C@](C)(CCC=C(C)C)OC(=O)CC(C)C	1677819	WCDGWAIZRYMVOW-OAHLLOKOSA-N	238.371	4.267	30	50	BIEA	endogenous,in-man
CCCCCCCCCCCCN(C)C	1687260	YWFWDNVOPHGWMX-UHFFFAOYSA-N	213.409	4.469	30	50	BIEA	biogenic
CCCCCCCCCC(=O)Nc1ccncc1	8453887	ISBMPAZHJIGIAS-UHFFFAOYSA-N	248.370	4.161	30	50	BIEA	
O=C(/C=C/c1cccs1)/C=C/c1cccs1	165172	IWLDEULFZPGROA-KQQUZDAGSA-N	246.356	4.105	30	50	BIEA	
CC(C)C[C@](C)(C#N)/N=N/[C@@](C)(C#N)CC(C)C	31333162	WYGWHHGCAGTUCH-RUIRWZRLSA-N	248.374	4.095	30	50	BIEA	in-vitro
CCC(=O)/C=C\C1=C(C)CCCC1(C)C	4578644	LMWNGLDCJDIIBR-HJWRWDBZSA-N	206.329	4.048	30	50	BIEA	
CCCCCCCCOc1ccc(C=O)cc1	2146626	KVOWZHASDIKNFK-UHFFFAOYSA-N	234.339	4.238	30	50	BIEA	in-vitro
N#CCc1c[nH]c2cccc(Oc3ccccc3)c12	32501105	GXCRJTKDGDTWPA-UHFFFAOYSA-N	248.285	4.026	30	50	BIEA	
CC(C)c1ccc(/C=N/Nc2ccccc2)cc1	4826048	PLBWUYAKMAFZPK-SFQUDFHCSA-N	238.334	4.256	30	50	BIEA	
C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C	2140511	PDSNLYSELAIEBU-GUIRCDHDSA-N	204.357	4.415	30	50	BIEA	biogenic,in-vitro
C=C1CC[C@H]2CO[C@H]([C@@H]3CCC=C(C)C3)[C@H]1C2	229831970	NLMXZKLHJBQARC-LVQVYYBASA-N	232.367	4.104	30	50	BIEA	biogenic
N#C[C@H](Cc1ccc(Cl)cc1)c1ccccc1	4826176	ABVFADOVAQKBBK-AWEZNQCLSA-N	241.721	4.190	30	50	BIEA	
CCCCCCCCCCOC(=O)CCC	1848574	PUCQHFICPFUPKW-UHFFFAOYSA-N	228.376	4.470	30	50	BIEA	endogenous,in-man
Cc1ccc(/C=N/c2ccc(C)c(C)c2)cc1	2170753	ZMQVUEBGUCVEDD-GZTJUZNOSA-N	223.319	4.362	30	50	BIEA	
C=C[C@](C)(O)CC/C=C(\C)CCC=C(C)C	2040970	FQTLCLSUCSAZDY-GOFCXVBSSA-N	222.372	4.396	30	50	BIEA	endogenous,in-man
CC(/C=N/c1ccc(C)cc1)=C\c1ccco1	2532396	VOAWYLAAXIULOW-WFVPKAAFSA-N	225.291	4.394	30	50	BIEA	
C=CC[C@H](Nc1ccccc1)c1ccccc1	2173550	ANACTCJTOPAQMB-INIZCTEOSA-N	223.319	4.416	30	50	BIEA	
CCCCCCCCOc1ccc(C#N)cc1	2023165	GFNSBTARZPEIPN-UHFFFAOYSA-N	231.339	4.298	30	50	BIEA	in-vitro
C=C(C)[C@H]1CC[C@]2(C)CCC(=O)C(C)=C2C1	5029090	KUFXJZXMWHNCEH-SWLSCSKDSA-N	218.340	4.048	30	50	BIEA	endogenous,in-man
CCCCCCCOc1ccc(S)cc1	100507963	SLRSRTGJXVJZJY-UHFFFAOYSA-N	224.369	4.325	30	50	BIEA	
N#Cc1ccc(-c2cc(Cl)ccc2Cl)o1	537889	RNXTWKJPURGJKK-UHFFFAOYSA-N	238.073	4.125	30	50	BIEA	
CCCCCCCCCn1nc2ccccc2n1	103009596	ZDACBIUSUQCJAO-UHFFFAOYSA-N	245.370	4.182	30	50	BIEA	
N#Cc1cccc(-c2ccc(C(F)(F)F)cc2)c1	6321758	WZGRFIOYNFHFIM-UHFFFAOYSA-N	247.219	4.244	30	50	BIEA	
COc1ccccc1/N=C/C=C/c1ccccc1	2165242	PBHQVJSQEYRUTP-UVZCHINQSA-N	237.302	4.111	30	50	BIEA	
N#Cc1ccc(Oc2ccc(Cl)cc2)cc1	11864791	SOTAPBLDXLHNRZ-UHFFFAOYSA-N	229.666	4.004	30	50	BIEA	in-vitro
C=C(c1ccccc1)[C@H]1C[C@@H]1[Si](C)(C)C	169828924	JGNNHHSGKUGINI-KGLIPLIRSA-N	216.400	4.428	30	50	BIEA	
CCCCCC/C=C\CCCC(=O)OCC	95676815	LYMJBMIYQMVCCY-KTKRTIGZSA-N	226.360	4.246	30	50	BIEA	
CCCCCCCCCCCCCC(N)=O	1693895	QEALYLRSRQDCRA-UHFFFAOYSA-N	227.392	4.173	30	50	BIEA	biogenic,in-vitro
N#Cc1ccccc1-c1ccc(C(F)(F)F)cc1	2529932	GEEFGWAHOWAUJX-UHFFFAOYSA-N	247.219	4.244	30	50	BIEA	
Cc1ccc(C)c(N=Cc2ccc(F)cc2)c1	254820171	YLYJXIBXNUAJSC-UHFFFAOYSA-N	227.282	4.193	30	50	BIEA	
CCCCCCCCCC[C@@H]1CCOC1=O	100302279	KYJJUDFDEQLXEA-CYBMUJFWSA-N	226.360	4.080	30	50	BIEA	
CCCCCCCCc1ccc(N)cc1	2567979	ORKQJTBYQZITLA-UHFFFAOYSA-N	205.345	4.172	30	50	BIEA	in-vitro
[N-]=[N+]=Nc1cc(C(F)(F)F)ccc1Cl	585142767	RWOUXXPAOZPOAG-UHFFFAOYSA-N	221.569	4.301	30	50	BIEA	
Cc1cc(C)c([C@@H](C#N)c2ccccc2)c(C)c1	37629175	PMVUACUMRBSEJJ-INIZCTEOSA-N	235.330	4.267	30	50	BIEA	
Cc1ccc(/C=N/c2ccccc2C)cc1	2171202	OCBXIPITTZSYPB-LFIBNONCSA-N	209.292	4.054	30	50	BIEA	
Clc1ccc(Cl)c(/N=C/c2ccco2)c1	2171108	QOBSSEXNFKGONZ-VGOFMYFVSA-N	240.089	4.337	30	50	BIEA	
CCCCCCCC(=O)Oc1ccc(C)cc1	1614643	ALRYNTSLFYRKGF-UHFFFAOYSA-N	234.339	4.261	30	50	BIEA	endogenous,in-man
CC(C)Oc1ccc([C@@H](CC#N)C(C)C)cc1	477149	QDRHEPSNUGUOQH-HNNXBMFYSA-N	231.339	4.127	30	50	BIEA	
Cc1ccc(/N=C/c2ccccc2Cl)cc1	2161793	ZONQPLLDRVYZHD-MHWRWJLKSA-N	229.710	4.399	30	50	BIEA	
N#Cc1ccc(/C=C/C=C/c2ccccc2)cc1	2023340	QFXDQBJWKDMWQE-KBXRYBNXSA-N	231.298	4.285	30	50	BIEA	
C#C[C@]1(C)CC[C@@H](C(=C)C)[C@H](c2ccccc2)O1	100823735	KMULJELYGAFWKQ-YESZJQIVSA-N	240.346	4.122	30	50	BIEA	biogenic
CCCCCCCCC(=O)c1ccc(O)cc1	2163639	JZBXYOOARNRUME-UHFFFAOYSA-N	234.339	4.326	30	50	BIEA	endogenous,in-man
Cc1cccc(Cl)c1/N=C/c1ccccc1	2170867	ZOPYKXVATFHNMS-MHWRWJLKSA-N	229.710	4.399	30	50	BIEA	
C=C(C)[C@@H]1CC[C@]2(C)CCC(=O)C(C)=C2C1	5029089	KUFXJZXMWHNCEH-IUODEOHRSA-N	218.340	4.048	30	50	BIEA	endogenous,in-man
CCCCCCCCCCCCC[C@@H](N)CO	100924897	BXNJVABOESKYKV-OAHLLOKOSA-N	243.435	4.007	30	50	BIEA	
CC[P+](CC)(CC)Cc1ccccc1	59381182	VHTDHSVPBYDDAM-UHFFFAOYSA-N	209.293	4.264	30	50	BIEA	
CC1(C)/C(=N/Cc2ccccc2)[C@H]2CC[C@H]1C2	102320580	RFHKAMHJYFXMSN-DBRGVAOPSA-N	227.351	4.084	30	50	BIEA	
CCCCCCCOC(=O)Nc1ccccc1	1556493	OJXUXLGVKNOXFM-UHFFFAOYSA-N	235.327	4.206	30	50	BIEA	
Cc1ccc(-c2ccccc2C#N)cc1Cl	74937811	AAJAXMNFOFJPKC-UHFFFAOYSA-N	227.694	4.187	30	50	BIEA	in-vitro
COc1cccc(/N=C/c2ccccc2Cl)c1	2161762	FYNWQQMLKJGHRM-MHWRWJLKSA-N	245.709	4.099	30	50	BIEA	
Oc1ccc2ccccc2c1C=Nc1ccccc1	253618233	MUFLFHJOVXSNBI-UHFFFAOYSA-N	247.297	4.296	30	50	BIEA	
CC(C)(C)c1cc(/C=N/O)c(C(C)(C)C)s1	192568	YZLXUOXLNOYEKN-RIYZIHGNSA-N	239.384	4.151	30	50	BIEA	
Oc1ccc(/N=C/c2ccccc2)c2ccccc12	44124554	ALQDKCIHWXOXBP-LDADJPATSA-N	247.297	4.296	30	50	BIEA	
C=CCCCCCCCCC[C@@](C)(O)C(C)=O	36405949	RUHOKTPCMAKIKM-OAHLLOKOSA-N	240.387	4.023	30	50	BIEA	
CC(=O)C1=C(C)[C@H]2C[C@]3(C1)[C@H](C)CC[C@@H]3C2(C)C	71775432	YBUIAJZFOGJGLJ-GWBBYGMBSA-N	246.394	4.374	30	50	BIEA	
C=C(C)C[C@H]1Nc2ccccc2N[C@@H]1CC(=C)C	134112	ZYPCEQMUOHQHIW-HZPDHXFCSA-N	242.366	4.194	30	50	BIEA	
Cc1ccc([C@@H](C#N)c2ccc(Cl)cc2)cc1	230534940	YIOSGPIEIZHCPL-OAHLLOKOSA-N	241.721	4.304	30	50	BIEA	
C=C1C[C@H](OC(C)=O)C(C)(C)CC2=C(C)CC[C@@H]12	519010	ICFQSSWKBLUBEC-ZFWWWQNUSA-N	248.366	4.021	30	50	BIEA	biogenic
N#Cc1ccc(-c2ccc(Cl)cc2Cl)o1	568046	MGSUONKUVHYCSU-UHFFFAOYSA-N	238.073	4.125	30	50	BIEA	
Cc1cc(C)c(/N=C/c2ccc(O)cc2)c(C)c1	2143575	YFOLNSQVZOQIJF-LICLKQGHSA-N	239.318	4.068	30	50	BIEA	
Clc1ccc(N=Cc2ccccc2)cc1	252438255	NWCAQYVAHZWHIO-UHFFFAOYSA-N	215.683	4.091	30	50	BIEA	
CCCCCCCCC1O[C@H](C)C[C@@H](C)O1	1584065	ZXUGODBUCOFIFE-CHWSQXEVSA-N	228.376	4.277	30	50	BIEA	
CCCCCCCCOc1ccc(O)cc1	2168909	HFRUPPHPJRZOCM-UHFFFAOYSA-N	222.328	4.132	30	50	BIEA	biogenic,in-vitro
C=C1CC2c3ccccc3C1c1ccccc12	3128018	PCZDSMTZQNEGHY-UHFFFAOYSA-N	218.299	4.224	30	50	BIEA	
COc1ccccc1/C=N/C(C)(C)CC(C)(C)C	431461	ATJPZAXLVRKBFV-GZTJUZNOSA-N	247.382	4.329	30	50	BIEA	
COc1cccc(/C=N/c2cccc(Cl)c2)c1	2161869	BGDDZVCTWYUNOS-MHWRWJLKSA-N	245.709	4.099	30	50	BIEA	
O=C(/C=C/c1ccco1)c1ccc2ccccc2c1	4829658	MKNALJOPBHUVBL-MDZDMXLPSA-N	248.281	4.329	30	50	BIEA	
C=C1C[C@H](OC(C)=O)C(C)(C)CC2=C(C)CC[C@H]12	519009	ICFQSSWKBLUBEC-HIFRSBDPSA-N	248.366	4.021	30	50	BIEA	biogenic
Cc1cccc(N/C=C2/CCCCC2=O)c1Cl	18043341	QVCKMZVGDJANPW-LUAWRHEFSA-N	249.741	4.087	30	50	BIEA	
CCCCCCCOC(=O)CCCCC	1615264	QEKCBKVWQYEUGY-UHFFFAOYSA-N	214.349	4.080	30	50	BIEA	
CCCCCCCCCCC(=O)OCC	1627276	IAFQYUQIAOWKSB-UHFFFAOYSA-N	214.349	4.080	30	50	BIEA	endogenous,in-man
N#Cc1ccc(Oc2ccc(Cl)c(F)c2)cc1	168012	VZVAOBRUMZRTMM-UHFFFAOYSA-N	247.656	4.143	30	50	BIEA	
Cc1cccc(/N=C/C=C/c2ccccc2)c1	2171150	SKDRYCBGCDIECH-MKILNOHCSA-N	221.303	4.411	30	50	BIEA	
C(=C/Nc1ccccc1)\C=N\c1ccccc1	100009288	ZFYNTCNECVPHDZ-LYXWDPSCSA-N	222.291	4.015	30	50	BIEA	
Cc1cc(C)c(/N=C/c2ccccc2O)c(C)c1	3199860	GFXUGLRIJLPSQR-LICLKQGHSA-N	239.318	4.068	30	50	BIEA	
O=C(/C=C/c1ccc(Cl)cc1)c1cccs1	4580412	BNSHKSGHHCPPDV-VMPITWQZSA-N	248.734	4.298	30	50	BIEA	
CCCCCCCCB1OC(C)(C)C(C)(C)O1	195968593	JYYHTFAJEPMWME-UHFFFAOYSA-N	240.196	4.439	30	50	BIEA	
COc1ccccc1/C=N/c1ccc(Cl)cc1	575931	QINIOCVAXWPSFD-MHWRWJLKSA-N	245.709	4.099	30	50	BIEA	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/Cc1ccccc1)C2	44125947	YPFVDNFUFBEQPQ-PDYTYONCSA-N	241.378	4.474	30	50	BIEA	
N#Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1	6471957	NHEWFAFOFOSWGG-UHFFFAOYSA-N	247.219	4.244	30	50	BIEA	in-vitro
C=C[C@@](C)(O)/C=C/C1=C(C)CCCC1(C)C	5766311	PZGYHDPZANRCSM-SLZMIMFISA-N	220.356	4.006	30	50	BIEA	in-vitro
Cc1ccc(Cl)c(-c2cccc(C#N)c2)c1	85477046	QQBHRDQAVTUTHL-UHFFFAOYSA-N	227.694	4.187	30	50	BIEA	in-vitro
C=CC[C@H](C(=O)SCc1ccccc1)C(C)C	43763650	FUUDUZWOLLXGFF-AWEZNQCLSA-N	248.391	4.295	30	50	BIEA	
C=C(C)[C@@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@@H]21	230552904	SAWJHMOBEQAZRA-QXSJWSMHSA-N	232.367	4.247	30	50	BIEA	
CC(C)C(C#N)(c1ccccc1)c1ccccc1	3086272	HJIGJCTXPLKFMV-UHFFFAOYSA-N	235.330	4.152	30	50	BIEA	
C#C[C@](C)(O)CCC[C@H](C)CCCC(C)C	1813960	OWRXWSVBJIIORE-CABCVRRESA-N	224.388	4.003	30	50	BIEA	
Cc1ccc(-c2ccc(C#N)c(Cl)c2)cc1F	85476903	IXGMTTMNUXFKLU-UHFFFAOYSA-N	245.684	4.326	30	50	BIEA	in-vitro
COc1ccc(/C=N/c2cccc(Cl)c2)cc1	244678	XLMKRSJLQSKDCV-MHWRWJLKSA-N	245.709	4.099	30	50	BIEA