smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(NC1CCCCC1)O/N=C/c1cccnc1	1572904	KCXCFNVOQWMNJO-XNTDXEJSSA-N	247.298	2.474	30	40	BEEB	
O=C1CCC/C1=C/Nc1ccc(C(=O)O)cc1	2343536	VNVORTJWIVMITA-NTMALXAHSA-N	231.251	2.434	30	40	BEEB	
COc1ccccc1CN/N=C/c1ccc[nH]1	20762053	NNWXTMKZHJGZBV-MHWRWJLKSA-N	229.283	2.147	30	40	BEEB	
CN1CCC/C1=N\C(=S)c1ccccc1	40555388	DJXPQLWMKJCHAH-ACCUITESSA-N	218.325	2.486	30	40	BEEB	
CN(C)/C=C/C(=O)c1ccc(C(F)(F)F)nc1	44681033	SHYGFDYXPVMIDA-AATRIKPKSA-N	244.216	2.358	30	40	BEEB	
N#Cc1ccc(-n2cccn2)c(Cl)c1	62793869	GHTYLSPQECJEJI-UHFFFAOYSA-N	203.632	2.397	30	40	BEEB	
N#Cc1ccc2[nH]nc(-c3cccnc3)c2c1	76190336	YOYBKCFVVWLZSV-UHFFFAOYSA-N	220.235	2.497	30	40	BEEB	
CC(=O)NCCCSc1ccccc1C#N	89962681	HJJUZNDGJSOGQN-UHFFFAOYSA-N	234.324	2.177	30	40	BEEB	
Cc1ccn(CCC(C)(C)C)c(=O)c1C#N	195572936	LBUBUQXOADMJLY-UHFFFAOYSA-N	218.300	2.465	30	40	BEEB	
O/N=C1/CCOc2cc(Br)ccc21	212319144	YHZFJOWUBRABGZ-FLIBITNWSA-N	242.072	2.410	30	40	BEEB	
C#C[C@@]12C[C@H]1CCN(C(=O)OC(C)(C)C)C2	1083813047	YREJLWBXJRIHPZ-MFKMUULPSA-N	221.300	2.267	30	40	BEEB	
NC(=S)N/N=C\c1c(Cl)cccc1Cl	12410153	JWTQZQFPOKSWPZ-QCDXTXTGSA-N	248.138	2.161	30	40	BEEB	
N#Cc1ccccc1S(=O)(=O)c1ccccc1	32299916	UZQXUSQOIXIJTE-UHFFFAOYSA-N	243.287	2.391	30	40	BEEB	
N#Cc1c[nH]c2nc(Br)ccc12	95919806	SYXDIMKZYBSJLS-UHFFFAOYSA-N	222.045	2.197	30	40	BEEB	in-vitro
CC#CCNc1ccc(C(=O)NCC)cc1C	97034870	BVGXJPRWVPFDDM-UHFFFAOYSA-N	230.311	2.180	30	40	BEEB	
CC(C)[C@H]1Cc2c(sc(N)c2C#N)CO1	206912	DQYZAHPOSRPSGT-SECBINFHSA-N	222.313	2.299	30	40	BEEB	
O=C1CS[C@H](c2ccc(Cl)cc2)N1O	533287	LKGMTHYIEKVPFB-SECBINFHSA-N	229.688	2.303	30	40	BEEB	
Cc1[nH]ncc1/N=C/c1ccccc1O	6493700	UMBYJVWFPGQMNY-WUXMJOGZSA-N	201.229	2.174	30	40	BEEB	
CN1C(F)(F)C(F)(F)OC(F)(F)C1(F)F	59145186	PDWNDMGTDRVOEI-UHFFFAOYSA-N	245.069	2.320	30	40	BEEB	
C=C(Br)CN1C[C@@H](C)OCC1(C)C	91089179	JSEUDVKIPZJSFL-SECBINFHSA-N	248.164	2.394	30	40	BEEB	
CC/N=C(/NCC)NCc1ccnc(C2CC2)c1	195557943	RWEBOPGJIPTCKP-UHFFFAOYSA-N	246.358	2.034	30	40	BEEB	
C=CCc1cccc2cc(C(N)=S)c(=N)oc12	243546	HSWPLXCQBVXLCT-UHFFFAOYSA-N	244.319	2.275	30	40	BEEB	
C=CC[N+]1(CCc2ccccc2)CCOCC1	1663943	BSXRKTIORZWPSB-UHFFFAOYSA-N	232.347	2.262	30	40	BEEB	
CCC(=N\O)/C(=N/O)c1ccc(C)cc1	6590991	QDRPOJFOMIMHHQ-DCIPZJNNSA-N	206.245	2.414	30	40	BEEB	
C=C(C)c1nc(C#N)c(NC[C@@H]2CCCO2)o1	8916887	PZALMPYCZGKLAG-VIFPVBQESA-N	233.271	2.170	30	40	BEEB	
C#CCNC(=O)N[C@H](c1ccccc1)C(C)C	9977488	RKSCXNMLCKFFNQ-ZDUSSCGKSA-N	230.311	2.316	30	40	BEEB	
COc1ccc2c(c1)C(=O)/C(=N/O)CC2(C)C	17014278	GZRSBTMDTGHZOS-SDNWHVSQSA-N	233.267	2.389	30	40	BEEB	
Cc1cccn(Cc2cccc(C#N)c2)c1=O	57869687	GNFFQPZNNXYEHX-UHFFFAOYSA-N	224.263	2.077	30	40	BEEB	
CCN(CC#N)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1	68241112	BLFIEHHVECUJTB-CHWSQXEVSA-N	246.285	2.301	30	40	BEEB	
O=C(O)C#Cc1ccccc1OC(F)(F)F	82501896	MINFYJMIXRPMFV-UHFFFAOYSA-N	230.141	2.021	30	40	BEEB	
N#CC(C#N)C(=O)c1ccc(Br)cc1	88329579	CHEOESWYWGVGDX-UHFFFAOYSA-N	249.067	2.295	30	40	BEEB	
O=C(/C=N\O)Nc1cc(Cl)ccc1Cl	100468030	QHQMDDDKRFDIOT-WCIBSUBMSA-N	233.054	2.392	30	40	BEEB	
Cc1nc(CC#N)sc1C(=O)OC(C)(C)C	526059824	PPKXITDOODQEMX-UHFFFAOYSA-N	238.312	2.473	30	40	BEEB	
C#CC(CC)(CC)NC(=O)NC(C)(C)C	1735450	MNPFBIHWGHIGRP-UHFFFAOYSA-N	210.321	2.276	30	40	BEEB	
CC(=O)Nc1ccc(/C=N/N2CCCCC2)cc1	3342346	CZDNCJLXVGWFNB-RVDMUPIBSA-N	245.326	2.465	30	40	BEEB	
Cc1cccc(-n2c(CC#N)n[nH]c2=S)c1	5579600	HFHBFYWUSQCHNG-UHFFFAOYSA-N	230.296	2.304	30	40	BEEB	
C[C@H](NCCCCC#N)[C@@H](C)n1cccn1	69972422	DLYGMRPNBXQQPH-NWDGAFQWSA-N	220.320	2.116	30	40	BEEB	
COc1ccc(F)c2c1CCC/C2=N\O	96341573	KIKSYFCJLCNPLT-UKTHLTGXSA-N	209.220	2.349	30	40	BEEB	
O=C(O)/C=N/Nc1ccc(Cl)cc1Cl	100870896	YYHJCKYVODIRPU-NYYWCZLTSA-N	233.054	2.476	30	40	BEEB	
CCOc1ccc2c(c1)[C@H](CC#N)C(=O)N2C	218748050	OANOSOGOELGUCD-JTQLQIEISA-N	230.267	2.059	30	40	BEEB	
C/N=C(/S)N/N=C/c1ccccc1Cl	18021310	KZYUNQIRGKDGDH-WUXMJOGZSA-N	227.720	2.179	30	40	BEEB	
Cc1nc(C)c(C#N)c(SC[C@H]2CCCO2)n1	32905743	CXZSGJAAOABQAI-SNVBAGLBSA-N	249.339	2.236	30	40	BEEB	
N#Cc1cccnc1N[C@H](CO)c1ccccc1	63001470	BSOWWWQQIYIOEB-CYBMUJFWSA-N	239.278	2.099	30	40	BEEB	
C/N=C(/NC)NCc1ccc2ccccc2c1	75581916	GMNWGWQNQOAHPP-UHFFFAOYSA-N	227.311	2.135	30	40	BEEB	
CC(C)(C)Oc1ccc(C#CCO)cc1	95631417	PFAKSNHHWYEXIC-UHFFFAOYSA-N	204.269	2.208	30	40	BEEB	
O=C(OC(C(F)(F)F)C(F)(F)F)C(F)F	103542628	RUXQEHSWSYVCMM-UHFFFAOYSA-N	246.053	2.288	30	40	BEEB	
C=CCNc1ccc(C(=O)OC(C)C)cc1N	225408757	DIKDPRQQMWZIFV-UHFFFAOYSA-N	234.299	2.432	30	40	BEEB	
C=C[C@]1(O)CCC[C@@]2(C)C(=O)CC[C@@]12C	1642222	JBJFXAFSWSKQET-XQQFMLRXSA-N	208.301	2.463	30	40	BEEB	
C=CCNCc1ccc(OCC)c(OC)c1	2526624	FFZIJLWVBRMMPK-UHFFFAOYSA-N	221.300	2.370	30	40	BEEB	
CCOC(=O)[C@@H](C#N)c1ccccc1C	2530093	CLVFCYRZVOKCDP-NSHDSACASA-N	203.241	2.165	30	40	BEEB	
CCN(CC)C(=S)SCCOCCC#N	6400565	WDDPJWAOLQZCSD-UHFFFAOYSA-N	246.401	2.277	30	40	BEEB	
C=CCNCc1ccc(N(C)CCC#N)cc1	6650868	KJTGKHZCYZIZLS-UHFFFAOYSA-N	229.327	2.312	30	40	BEEB	
Cc1cc(C(=O)Nc2sccc2C#N)on1	12422427	MLJWXHBKOFSPMP-UHFFFAOYSA-N	233.252	2.169	30	40	BEEB	
C/N=C(/NCc1ccccc1F)NC(C)(C)C	75583201	SKYKGVXDYJKJKL-UHFFFAOYSA-N	237.322	2.289	30	40	BEEB	
C#CCn1c(=O)ccc2ccc(Cl)cc21	85398481	XWRXFXHADGRYRZ-UHFFFAOYSA-N	217.655	2.288	30	40	BEEB	
COc1cc(Cl)cc(C(=O)CC#N)c1	98210926	CHCGEJAARZRIRD-UHFFFAOYSA-N	209.632	2.445	30	40	BEEB	
C#CCn1cnc(-c2cccc(Cl)c2)c1N	100761292	XCVHUPGLAUYKBX-UHFFFAOYSA-N	231.686	2.419	30	40	BEEB	
C=C1C(=O)O[C@@H]2CC3=CCC[C@@H](C)[C@@]3(C)[C@@H](O)[C@H]12	526851	YCGJWERFZRIVQQ-SQZVEJEYSA-N	248.322	2.211	30	40	BEEB	biogenic
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@@]3(C)CC[C@@H]12	1565802	SOEFILJAGJAINE-VZJVUDMVSA-N	244.290	2.340	30	40	BEEB	biogenic,in-vitro
CC1CCN(CC#CCN2CCC(C)CC2)CC1	1599824	SNISDSGGZVGUIM-UHFFFAOYSA-N	248.414	2.454	30	40	BEEB	
CC(C)COC(=O)[C@@H]1O[C@@]1(C)c1ccccc1	1733574	JRTLLGWZVONVJE-JSGCOSHPSA-N	234.295	2.500	30	40	BEEB	
CCc1nccn1Cc1ccc(C#N)cc1	12399120	FSTZNHIUZLIBLJ-UHFFFAOYSA-N	211.268	2.365	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Nc1cc(C)cc(C)c1	20314632	BVIYVTPBSYJDCV-GFCCVEGCSA-N	232.327	2.406	30	40	BEEB	
C#CCCCOS(=O)(=O)c1ccc(C)cc1	22065713	HUDMRXOBWIYVMZ-UHFFFAOYSA-N	238.308	2.114	30	40	BEEB	in-vitro
C=CCN(C)Cc1ccc(C(=O)O)cc1	32010439	FJCSWXKWVFSYON-UHFFFAOYSA-N	205.257	2.003	30	40	BEEB	in-vitro
N#C[C@@H](c1ccc(O)cc1)N1CCCCC1	49759709	HNFAREZIVBKEJQ-ZDUSSCGKSA-N	216.284	2.443	30	40	BEEB	biogenic,in-vitro
N#CCCCN1CCCC[C@H](N2CCCC2)C1	69874840	RQKQBZXTXKMKPM-AWEZNQCLSA-N	235.375	2.240	30	40	BEEB	
Cc1ccc(C)c(-n2nc(C)c(C#N)c2N)c1	89064151	SSYMAYFFXYNIHK-UHFFFAOYSA-N	226.283	2.251	30	40	BEEB	
COc1ccc(C(=O)/C=C(/C)N(C)C)cc1	100913438	DJUXTNBTJAWVTB-KTKRTIGZSA-N	219.284	2.343	30	40	BEEB	
C/C=C/C(=O)c1ccccc1C(=O)OC	308796561	HPQILADQXMBUHL-ZZXKWVIFSA-N	204.225	2.232	30	40	BEEB	
CC(C)=NNC(=S)Nc1ccccc1	491776	AYODCYOTZCCVLO-UHFFFAOYSA-N	207.302	2.369	30	40	BEEB	
N#Cc1cccc(CNC(=O)CC(F)(F)F)c1	45419221	DWMRDEOOELELNL-UHFFFAOYSA-N	242.200	2.127	30	40	BEEB	
C[C@H](C#N)CNC(=O)c1ccc2cc[nH]c2c1	71887971	MMZHFFYJBBNYLG-SECBINFHSA-N	227.267	2.057	30	40	BEEB	
COc1ccc(CN(C)CC#N)c(OC(C)C)c1	95982645	QSFGLWVUUPCSKH-UHFFFAOYSA-N	248.326	2.438	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@]2(C=O)CCC[C@H]12	1535644976	HVTHBIZBDGHIFI-GWCFXTLKSA-N	239.315	2.365	30	40	BEEB	
O=C(C=NO)Nc1cc(Cl)ccc1Cl	254398895	QHQMDDDKRFDIOT-UHFFFAOYSA-N	233.054	2.392	30	40	BEEB	
COc1ccc(Cl)cc1C#CC(C)(C)O	95631513	CPJSZZNOZVRRQK-UHFFFAOYSA-N	224.687	2.471	30	40	BEEB	
C=CCN1CCO[C@H](c2ccc(F)cc2)C1	46059256	SDWTWYJIEISTJW-ZDUSSCGKSA-N	221.275	2.385	30	40	BEEB	
C#C[C@]12CCN(C(=O)OC(C)(C)C)C[C@H]1C2	1083813038	XJLLVCIJEFPXMQ-ZWNOBZJWSA-N	221.300	2.267	30	40	BEEB	
S=c1[nH]ncn1/N=C/c1ccccc1Cl	5411212	KIWDIADXVMTKPN-LFYBBSHMSA-N	238.703	2.476	30	40	BEEB	
C[C@H]1CCCN(CC#CCN2CCC[C@@H](C)C2)C1	5742840	JLVLYPRQDMRODM-IYBDPMFKSA-N	248.414	2.454	30	40	BEEB	
CCc1ccc(C2=CC(=O)C=CC2=O)cc1	211617	YURGEZROGXVIGG-UHFFFAOYSA-N	212.248	2.340	30	40	BEEB	
CC(=O)C1=CN(c2ccccc2)CO[C@H]1C	1556842	OZNHGMPBJPNVNO-NSHDSACASA-N	217.268	2.342	30	40	BEEB	
O=C1C(=C2C=CNC=C2)Sc2ncccc21	100718720	FOUHMWIFXGFBDE-UHFFFAOYSA-N	228.276	2.255	30	40	BEEB	
Cc1nc(Br)c(C#N)c(C#N)c1C	502028	TVDFWRNJJJDWCD-UHFFFAOYSA-N	236.072	2.204	30	40	BEEB	
C[C@H](Oc1ccccc1)C(=O)/C=C/N(C)C	3016449	LBVHCCRCTWKYHH-USKTWTLRSA-N	219.284	2.098	30	40	BEEB	in-vitro
CCOc1cccc(C(=O)N(CC#N)C2CC2)c1	58342931	GNEJBYVPDBRYOL-UHFFFAOYSA-N	244.294	2.213	30	40	BEEB	
C=C(Br)Cn1c([N+](=O)[O-])cnc1C	69590879	AXSUVVABZDSDQD-UHFFFAOYSA-N	246.064	2.008	30	40	BEEB	
Cc1ccc(N2CC(=O)[C@@H](C#N)C2)cc1Cl	72206685	NPZZDSPTTJZNTD-VIFPVBQESA-N	234.686	2.177	30	40	BEEB	
C=CCNC(=O)c1cc(-c2ccc(C)s2)[nH]n1	32059541	RDNODTRQUAKPSA-UHFFFAOYSA-N	247.323	2.362	30	40	BEEB	
CC(=O)O[C@H]1C(=O)C=C[C@H]2CC(C)=CC[C@]21C	5743065	UILRYHFRCSUHAV-FPMFFAJLSA-N	234.295	2.420	30	40	BEEB	
Cc1ccc(S(=O)(=O)OC2CCC2)cc1	2518224	XYXWCEWUIUOMAU-UHFFFAOYSA-N	226.297	2.253	30	40	BEEB	
CC1(c2ccccc2)C(C#N)(C#N)C1(C#N)C#N	1643335	YIELBGKTWNPVKC-UHFFFAOYSA-N	232.246	2.025	30	40	BEEB	
N#Cc1cnn2c1N[C@@H](C(F)F)C[C@H]2C(F)F	2784647	DCJPMFYUDGOUJT-RITPCOANSA-N	248.183	2.010	30	40	BEEB	
CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12	4081837	BJPSSVHNEGMBDQ-OAACRXHESA-N	246.306	2.420	30	40	BEEB	biogenic,in-vitro
N#Cc1cccc(NC(=O)CC[C@@H]2CCCO2)c1	40073480	YJSLBBVRYBJZSN-ZDUSSCGKSA-N	244.294	2.456	30	40	BEEB	
CCCC[C@H](CC)CC(=O)[C@@H](C#N)C(=O)NC	76016967	ZIHGGMPIJINUGM-WDEREUQCSA-N	238.331	2.048	30	40	BEEB	
N#Cc1nccn1C/C=C/c1ccccc1	94728157	ARXZHJSZBZYEMK-QPJJXVBHSA-N	209.252	2.468	30	40	BEEB	
CCCCCCCC(=O)OC[C@@H]1CO1	97978713	CCNCFYINOYWDOK-JTQLQIEISA-N	200.278	2.289	30	40	BEEB	in-vitro
Oc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1	4280732	KTWNFYNMABEGMN-NTUHNPAUSA-N	248.673	2.282	30	40	BEEB	
Cc1ccc(N2CCN(C(C)(C)C#N)CC2)cc1	31671552	BBDNSMHCYAPXFE-UHFFFAOYSA-N	243.354	2.419	30	40	BEEB	
N#Cc1c(C(F)(F)F)ccc(F)c1N	34559841	IEWKERHYENUVPY-UHFFFAOYSA-N	204.126	2.298	30	40	BEEB	
N#Cc1cc(F)cc(C#Cc2ccccn2)c1	38190865	MEZOEZSKPXUIJA-UHFFFAOYSA-N	222.222	2.492	30	40	BEEB	
CCC(=O)C(C(=O)O)=C1SCCCS1	62716051	KPAAVHQZZCBCJP-UHFFFAOYSA-N	232.326	2.132	30	40	BEEB	
CCOC(=O)/C(Cl)=N\Nc1ccccc1F	95696957	CJTBOQSRJXKXAA-NTEUORMPSA-N	244.653	2.353	30	40	BEEB	
CC(C)CCO[C@H]1CCN(CCC#N)C1	96459540	VIZUFQPZPUGVQT-LBPRGKRZSA-N	210.321	2.037	30	40	BEEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1Nc1nccs1	100950485	VZWCZMKDWNRERD-UVTHUUAFSA-N	223.301	2.184	30	40	BEEB	
C=C[C@@H](CC)[C@@H](NCc1ccccc1)C(=O)O	199555282	JEFDRSDUNKOWSK-QWHCGFSZSA-N	233.311	2.442	30	40	BEEB	
CC(CC(C)C)=NNc1nc(C)cc(O)n1	255962796	AOZYBNVRQPUAAG-UHFFFAOYSA-N	222.292	2.325	30	40	BEEB	
C=CC[C@H](C(C)=O)C(=O)Nc1ccc(OC)cc1	493846	IBZSBGHQFFVKGH-CYBMUJFWSA-N	247.294	2.415	30	40	BEEB	
COC(=O)[C@]12CCCCC1=CC(=O)CC2	5082256	YRYCLVQMRDJBRL-LBPRGKRZSA-N	208.257	2.009	30	40	BEEB	
CCCN(CCC)c1ccccc1/C(N)=N/O	20075803	JQCYZWHECJNINH-UHFFFAOYSA-N	235.331	2.408	30	40	BEEB	
C=C(C(=O)O)[C@H](CCCCCC)C(=O)OC	28567058	UYWRIHKZMXRQPD-JTQLQIEISA-N	228.288	2.387	30	40	BEEB	biogenic,in-vitro
C[C@@H](CC#N)Nc1cccc(F)c1C#N	37871489	WUTPAMYROXAKKD-QMMMGPOBSA-N	203.220	2.411	30	40	BEEB	
C#Cc1cccc(NC(=O)N2CCCC2)c1	40498766	FUJPEXAZEQJJEM-UHFFFAOYSA-N	214.268	2.296	30	40	BEEB	
COc1c(C)cc([N+](=O)[O-])c(C)c1C#N	57339719	BFNZMEKOAJCHHA-UHFFFAOYSA-N	206.201	2.092	30	40	BEEB	
C=C(Cl)CN1CC[C@@H](CSC)C1	96417920	XXESZRMPOVDMFZ-SECBINFHSA-N	205.754	2.424	30	40	BEEB	
N#CCCN(CCC#N)C[C@@H]1CC=CCC1	152825019	RQNRROKCTFGWNO-CYBMUJFWSA-N	217.316	2.472	30	40	BEEB	
CC(C)c1nn(C(C)(C)C)c(N)c1C#N	225834964	OPDNDERODBKFOY-UHFFFAOYSA-N	206.293	2.215	30	40	BEEB	
COc1cc(NC(=O)CC#N)ccc1Cl	5175381	TWIQCEATMZAGRP-UHFFFAOYSA-N	224.647	2.201	30	40	BEEB	
Cc1nonc1/N=C/c1ccc(N(C)C)cc1	5361145	CKEMMTDLEDBUJX-MDWZMJQESA-N	230.271	2.195	30	40	BEEB	
Cc1nn(C)cc1/C=C/C(=O)c1ccco1	6527184	MUVDKQMFWLZZIA-AATRIKPKSA-N	216.240	2.218	30	40	BEEB	
CCCCC/C=N/Nc1nc(=O)cc(C)[nH]1	8617662	XQJXFRREHXVMNQ-KPKJPENVSA-N	222.292	2.056	30	40	BEEB	
CCCn1ncnc1-c1cccc(C#N)c1	85264976	VMUPTGIUDPHJHZ-UHFFFAOYSA-N	212.256	2.227	30	40	BEEB	
CC(C)OCC[C@H](C#N)NC(=O)OC(C)(C)C	95883585	QTPPAWBAUSEZNG-SNVBAGLBSA-N	242.319	2.218	30	40	BEEB	
COc1ccc(C#Cc2ccccn2)cc1	114430097	NCIBBUGBCFIBOB-UHFFFAOYSA-N	209.248	2.490	30	40	BEEB	
COc1ccccc1C[S@](=O)CCCC#N	123478629	LFPRBELWLUAJEP-INIZCTEOSA-N	237.324	2.248	30	40	BEEB	
CCc1ccccc1NC(=O)C1(C#N)CC1	156829964	NWOPFWOXPFZOPI-UHFFFAOYSA-N	214.268	2.491	30	40	BEEB	
CCOC(=O)[C@]1(C#N)CC12CCCCC2	167561168	PHRWLVRRQKGXKG-GFCCVEGCSA-N	207.273	2.414	30	40	BEEB	
C=CC(=O)OC(C#N)(C(F)(F)F)C(F)(F)F	169797746	LAXZFKFPNJAXDV-UHFFFAOYSA-N	247.094	2.103	30	40	BEEB	
N/C(=N\O)c1ccccc1-c1ccccc1	2547426	LCIZCSULJBGMDM-UHFFFAOYSA-N	212.252	2.448	30	40	BEEB	
CS/C(S)=N\N=C(/C)c1ccc[nH]1	16940359	CFBDUNSNXPXLAT-UXBLZVDNSA-N	213.331	2.388	30	40	BEEB	
CSc1nc(Cl)cc(/N=C/N(C)C)n1	18044332	WLUCZCZDPCVPOG-BJMVGYQFSA-N	230.724	2.073	30	40	BEEB	
CCN(CC)c1nc(C)c(C(C)=O)cc1C#N	20218926	WGZCYEAMEDFFJX-UHFFFAOYSA-N	231.299	2.311	30	40	BEEB	
CC(C)(C)OC(=O)N1C2CCC1(C=O)CC2	39186863	VXQSWSMWTQIFRD-UHFFFAOYSA-N	225.288	2.117	30	40	BEEB	
C=C(C)COC(=O)c1c(C)nsc1NC	45660700	VNYBQXUSFMDLIW-UHFFFAOYSA-N	226.301	2.226	30	40	BEEB	
N#CCCN1CC[C@H](c2ccccc2)C1	50266849	SRVYSDUENQJXPJ-ZDUSSCGKSA-N	200.285	2.390	30	40	BEEB	
CC[C@@H]1S[C@@H](C)C/C(=N/NC(N)=S)[C@H]1C	100718423	UAUHIFSBKYNFHU-MBCJPCHXSA-N	245.417	2.116	30	40	BEEB	
CCCc1nn(Cc2ccccc2)c(N)c1C#N	127801619	ZCJIZKHVNNBPLR-UHFFFAOYSA-N	240.310	2.338	30	40	BEEB	
C=C(C)[C@@]12O[C@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C	169621149	PCBDXYONDOCJPR-XNMLPBMOSA-N	248.322	2.006	30	40	BEEB	in-vitro
C#CCOc1c(Cl)cc(F)cc1C=O	225270686	NEHONYHBALUUDB-UHFFFAOYSA-N	212.607	2.304	30	40	BEEB	
C=CCC[C@@H](C)N[C@H]1CC[C@@H](CO)CC1	134929344	PNOZXUVFNKPWKC-JHJVBQTASA-N	211.349	2.482	30	40	BEEB	
CC1=C[C@H](C)[C@@H](/C=N/NC(N)=S)[C@H](C)C1	107855575	SBOMWPMDKGHMIW-LBODXPGRSA-N	225.361	2.044	30	40	BEEB	
C=CC[C@H](CC)NC(=O)NCCc1cccnc1	252479306	BCSMETCYKWDFTD-ZDUSSCGKSA-N	247.342	2.278	30	40	BEEB	
C=C(C)O[C@H]1NC(=O)Oc2ccccc21	5601355	ISLHBFCKNFCCGU-SNVBAGLBSA-N	205.213	2.337	30	40	BEEB	
C=C1C(=O)O[C@H]2C[C@@]3(C)C=CC(=O)C(=C)[C@H]3C[C@@H]12	5641300	LXMUZMFQJGRVFW-YODMDTAWSA-N	244.290	2.196	30	40	BEEB	endogenous,in-man
CN(C)c1ccc(/N=C/c2cc[n+](C)cc2)cc1	18084941	DBMOONCOYHNASK-UHFFFAOYSA-N	240.330	2.328	30	40	BEEB	
CC(C)(C)OC(=O)Nc1cc(CC=O)ccn1	166859507	FMOZJZMQHINWMU-UHFFFAOYSA-N	236.271	2.170	30	40	BEEB	
N#Cc1ccc(N2CCc3ccccc32)nn1	301841209	PJAVKIOHHMEIHS-UHFFFAOYSA-N	222.251	2.042	30	40	BEEB	
COc1ccc(/C=C2\C(=O)ON=C2C)cc1OC	4471175	KMSGCEWAAJQXFP-POHAHGRESA-N	247.250	2.020	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)CC=C(C)[C@@H]21	5663294	PLSSEPIRACGCBO-KBRXKUPHSA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
CC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1	6272813	HFCJRRRWKUNNFC-CYBMUJFWSA-N	244.294	2.246	30	40	BEEB	
CCN/C(S)=N/N=C/c1ccc(CC)cc1	6296264	CELPPFIXHLHPNQ-NTEUORMPSA-N	235.356	2.478	30	40	BEEB	
O=C(O)CC(F)(F)C(F)(F)C(F)(F)F	22011341	NLAGAXIWWHZGCK-UHFFFAOYSA-N	228.063	2.294	30	40	BEEB	
COc1ccc2c(c1)/C(=N/O)CC(C)(C)O2	41195220	PXSVMKRGPKFNRM-JLHYYAGUSA-N	221.256	2.435	30	40	BEEB	
CCCN(CC#N)C(=O)c1ccsc1	44372618	SZFLLYMILSIHLH-UHFFFAOYSA-N	208.286	2.124	30	40	BEEB	
Cc1cccc(C2(C(=O)NCC#N)CCCC2)c1	69586983	OINLXYZBQTWDDW-UHFFFAOYSA-N	242.322	2.447	30	40	BEEB	
COc1ccc(F)cc1[C@@H](C)NCC#N	96491015	JCWCXMTWARVXNT-MRVPVSSYSA-N	208.236	2.008	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)[C@]34O[C@@H]4[C@H]12	105344684	YIQKVCDNUFDAHB-HZYUEDJHSA-N	248.322	2.452	30	40	BEEB	biogenic,in-vitro
CSc1c(C#N)c(N)nn1-c1ccccc1	26468942	RDLJWTKPQYYHCJ-UHFFFAOYSA-N	230.296	2.048	30	40	BEEB	
CN1CCC/C1=N\c1ccc([N+](=O)[O-])cc1	101116084	DRMVHXFUXPZWOI-VAWYXSNFSA-N	219.244	2.350	30	40	BEEB	
C=CCOc1cc2c(nn1)CC[C@H](C)C2	585654935	NIDBQVKSYJZTKI-VIFPVBQESA-N	204.273	2.166	30	40	BEEB	
C=CCNC(=S)Nc1cc(C)ccc1OC	6275912	IBSRAXFMEQKCQW-UHFFFAOYSA-N	236.340	2.476	30	40	BEEB	
CC(C)N(C)C(=O)c1cccc(C#N)c1	19518801	XOEHLCFSPUTSFA-UHFFFAOYSA-N	202.257	2.039	30	40	BEEB	
N#Cc1ccc([C@@H]2CC(O)=Nc3n[nH]cc32)cc1	20728825	JKZGSLASGOGOKP-JTQLQIEISA-N	238.250	2.405	30	40	BEEB	
C=CCn1cc(Br)cc(C)c1=O	71517214	LGNOFPGFDKXIKT-UHFFFAOYSA-N	228.089	2.105	30	40	BEEB	
Cn1nc2ccc(Br)cc2c1C#N	75847250	XIAJAEATGYIFMM-UHFFFAOYSA-N	236.072	2.207	30	40	BEEB	
C#C[C@@H](OC(=O)c1ccc2c(c1)CCO2)C1CC1	89261392	IOWGWCUMMFEDHH-CYBMUJFWSA-N	242.274	2.190	30	40	BEEB	
CC#CCn1nc(C2CC2)nc1C1CC1	97144635	PNHDNENDDSRWGV-UHFFFAOYSA-N	201.273	2.056	30	40	BEEB	
CC/C(=N/S(=O)(=O)c1ccc(C)cc1)OC	100926202	JIIVQNPJKJAZET-QXMHVHEDSA-N	241.312	2.139	30	40	BEEB	
CCN1CC[C@@H](NCCCCC#N)[C@@H](C)C1	108324174	VOAHUURMKHNKBP-QWHCGFSZSA-N	223.364	2.000	30	40	BEEB	
COc1cc(CCC(C)=NO)ccc1O	254386000	KQFAQLJBMSIBCJ-UHFFFAOYSA-N	209.245	2.184	30	40	BEEB	
C=CCN1CCCC[C@@H]1c1[nH]ncc1C	257339143	ZAJGADVYCOVFIF-LLVKDONJSA-N	205.305	2.431	30	40	BEEB	
CCOC(=O)CCC(=O)c1cccc(C#N)c1	2378991	FADDINRTTLLMQY-UHFFFAOYSA-N	231.251	2.084	30	40	BEEB	
C(=N/c1nnc2ccccn12)\c1ccccc1	12495206	WHSQCSVLVIGIPR-GXDHUFHOSA-N	222.251	2.480	30	40	BEEB	
Cc1cc(C)n([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)n1	16283343	UBBHQENLOXDIAJ-VNBHYYLDSA-N	219.288	2.301	30	40	BEEB	
C=CCN1C(=O)C(C)(C)COc2cc(N)ccc21	34936218	PRLKTNLLHPKHBO-UHFFFAOYSA-N	246.310	2.206	30	40	BEEB	
Cc1ccccc1C[C@](C)(C#N)C(=O)O	57491597	GBYFEEXZLFLYKR-GFCCVEGCSA-N	203.241	2.152	30	40	BEEB	
Cc1ccccc1OCn1cc(C#N)cn1	62701640	QZFPMSFSHJFFQU-UHFFFAOYSA-N	213.240	2.100	30	40	BEEB	
Cc1occc1CN/C(=N\C1CC1)NC(C)C	84044198	WPUCMJBGCSUQTD-UHFFFAOYSA-N	235.331	2.194	30	40	BEEB	
C#CC[C@@H](C)OC(=O)c1sccc1OC	96459827	TYSUCBRYINCLTB-MRVPVSSYSA-N	224.281	2.325	30	40	BEEB	
C=C(C)CN(CC)C(=O)c1ccc(C(=O)O)o1	97020122	PRHBOKUWVPRJQU-UHFFFAOYSA-N	237.255	2.016	30	40	BEEB	
O=C1CCCC(=O)C1=CNc1ccccc1	100140065	WAFGYQXACWFBCF-UHFFFAOYSA-N	215.252	2.305	30	40	BEEB	
C=C(C)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)CC[C@H](O)[C@@H]1C	104306721	PCBDXYONDOCJPR-GLLLDNPPSA-N	248.322	2.006	30	40	BEEB	
COc1cc(Cl)cc(/C=N/O)c1OC(C)=O	216770967	SVSVKMMDAKXFPA-LFYBBSHMSA-N	243.646	2.082	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccncc1	620317535	UJFHXIFNXZHIBR-BETUJISGSA-N	228.295	2.405	30	40	BEEB	
C=C(C)O[C@@H]1NC(=O)Oc2ccccc21	1592814	ISLHBFCKNFCCGU-JTQLQIEISA-N	205.213	2.337	30	40	BEEB	
Cc1cc(C(F)(F)F)nn1C[C@H](C)C#N	12394928	SXUUAABURDIPCI-ZCFIWIBFSA-N	217.194	2.370	30	40	BEEB	
Oc1cccc(/C=N\N=C/c2ccco2)c1	12495467	RXNRJMHRNSJVSW-QKPPEBSVSA-N	214.224	2.438	30	40	BEEB	
N#Cc1c(N)oc2c(c1=S)CCCC2	16138114	OKNUVJJQQTWMGN-UHFFFAOYSA-N	206.270	2.342	30	40	BEEB	
O/C(=N\c1ncn[nH]1)C1(c2ccc(F)cc2)CC1	23140715	QWIRAXDCCYPRBL-UHFFFAOYSA-N	246.245	2.264	30	40	BEEB	
CC(C)[C@](C)(C#N)NC(=O)c1ccccc1F	32735993	GFOFIXOWLXSUPW-ZDUSSCGKSA-N	234.274	2.494	30	40	BEEB	
C=CCN1CCN(CC=C)[C@H](CCC)C1	89950026	WOIOWEAZWCPXIP-CYBMUJFWSA-N	208.349	2.145	30	40	BEEB	
CC[C@@H](CC(=O)NCC#N)c1ccc(OC)cc1	95433614	ACLBAWUSPJCBAF-NSHDSACASA-N	246.310	2.219	30	40	BEEB	
Cc1ccc2c(c1)[C@]1(C)O[C@H](C=CC1=O)O2	102954759	IZUJPRIAZVAYNB-OLZOCXBDSA-N	216.236	2.084	30	40	BEEB	
Cc1ccc(CN(CCC#N)CCC#N)o1	152847012	YJXYSSOLZFZQMZ-UHFFFAOYSA-N	217.272	2.217	30	40	BEEB	
C[C@H]1CCCCN1[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2	257345293	PHTSPGAVWDOLNO-YLUHJHNYSA-N	222.332	2.490	30	40	BEEB	
C#CCNC(=O)[C@@H](C)Sc1ccc(F)cc1	21823907	SAIYEKDWFYKRAW-SECBINFHSA-N	237.299	2.056	30	40	BEEB	
O=C1C(c2cnccn2)=C(O)Cc2ccccc21	104271139	BXKMERAGUSGSFJ-UHFFFAOYSA-N	238.246	2.185	30	40	BEEB	
CC(=O)Oc1c(C)cc(Cl)cc1C#N	216770296	RSLPDRNZHZHXDI-UHFFFAOYSA-N	209.632	2.445	30	40	BEEB	
C=C[C@H](C)OC(=O)c1ccn2cncc2c1	225446858	WHVOUZUGTMFXOY-VIFPVBQESA-N	216.240	2.066	30	40	BEEB	
Cc1cc(C(=O)OCc2ccc(C#N)cc2)on1	5565757	HMVOKCXBYDSYIT-UHFFFAOYSA-N	242.234	2.212	30	40	BEEB	
Cn1ccnc1/C=N/Nc1cccc(F)c1	5907243	NFSPFWNMCCBSQK-RIYZIHGNSA-N	218.235	2.005	30	40	BEEB	
CC(C)c1ccc(Cn2cnc(C#N)n2)cc1	14143763	SSRJNWMYFZMQSS-UHFFFAOYSA-N	226.283	2.321	30	40	BEEB	
CCN(CC)c1ccc(C=Nn2cncn2)cc1	16678522	WPMVBCCSOHNCPR-UHFFFAOYSA-N	243.314	2.007	30	40	BEEB	
Cc1nc(C(=O)N2CCCC[C@@H]2C)ccc1C#N	40506134	BPVKHKZSIVKDTF-JTQLQIEISA-N	243.310	2.276	30	40	BEEB	
CC1=C(C)[C@@]2(C)[C@](C)(C1=O)[C@@]1(C)O[C@]21C	103900844	LNOMNTVPMSFBPH-WUHRBBMRSA-N	206.285	2.479	30	40	BEEB	
CCOC(=O)CCCC(=O)c1cccc(C#N)c1	2378993	AMBOXCSSYZUWSR-UHFFFAOYSA-N	245.278	2.474	30	40	BEEB	
C=CCNCc1ccc(OC)c(OCC)c1	8254336	YYFYGSOIOYMKLT-UHFFFAOYSA-N	221.300	2.370	30	40	BEEB	
C[C@H]1CN(C2=CC(=O)CC(C)(C)C2)C[C@@H](C)O1	12409016	HQZWWBYUGZRNPM-PHIMTYICSA-N	237.343	2.369	30	40	BEEB	
C[C@H]1CN(Cc2ccccc2C#N)C[C@@H](C)O1	19508221	BKGQCXMOQZPNQY-TXEJJXNPSA-N	230.311	2.167	30	40	BEEB	
C=CCN1CCN(c2ccccc2F)CC1	40162227	JOBARKCCBZJNDP-UHFFFAOYSA-N	220.291	2.134	30	40	BEEB	
O/N=C1/CCCCCC[C@@H]1Sc1nnc[nH]1	100938990	FGSNZBYOLKHXJJ-JNNKLVPLSA-N	240.332	2.450	30	40	BEEB	
COS(=O)(=O)c1cc(Cl)ccc1Cl	5998112	LPOZFGQJZQYOBJ-UHFFFAOYSA-N	241.095	2.329	30	40	BEEB	
CCNCC#CCOc1ccc(Cl)cc1	16624091	DXOVRWIZBHMLSH-UHFFFAOYSA-N	223.703	2.332	30	40	BEEB	
N#Cc1ccccc1Cc1cnc(N)s1	22151166	OKSWEXUXMSNDEZ-UHFFFAOYSA-N	215.281	2.188	30	40	BEEB	
Cc1ccccc1[C@H](C#N)N1CCO[C@H](C)C1	41097100	PGCUBZZIYFGVCR-OCCSQVGLSA-N	230.311	2.280	30	40	BEEB	
N#CCCCCN1CCCC[C@@H]1Cn1cccn1	71875307	FULADQYOPFTRDU-CQSZACIVSA-N	246.358	2.431	30	40	BEEB	
N#Cc1nccn1Cc1cccc(F)c1F	94939675	RQJIEPCSMNFSIV-UHFFFAOYSA-N	219.194	2.081	30	40	BEEB	
CC(C)/N=C1/SC[C@](C)(/C=N/O)S1	100086687	APMJQTKCTQKPFR-NXUWGPHLSA-N	218.347	2.450	30	40	BEEB	
Cc1nn(C)cc1/C=C1\Nc2ccccc2C1=O	101610360	LQUKCLUSJCWNPJ-QPEQYQDCSA-N	239.278	2.378	30	40	BEEB	
CCCCSc1nc(C)c(C#N)c(N)n1	225890833	IDQQHXFBAAHMTJ-UHFFFAOYSA-N	222.317	2.131	30	40	BEEB	
COc1ccccc1[C@@H](C#N)C(=O)C1CC1	34975681	BYOAWGXTADKWHX-LLVKDONJSA-N	215.252	2.281	30	40	BEEB	
N#Cc1cc2cc(Br)ccc2nc1N	40564498	OZZJKVKTCKKFHA-UHFFFAOYSA-N	248.083	2.451	30	40	BEEB	
CC[C@@H](CC#N)NC(=O)NC1CCCCC1	54178241	HMANBQXHECHOGM-JTQLQIEISA-N	223.320	2.311	30	40	BEEB	
N#CCN1CCO[C@H](c2ccccc2Cl)C1	65588316	XLTUEHAUJXHQKU-LBPRGKRZSA-N	236.702	2.237	30	40	BEEB	
N#C[C@H](c1ccccc1)c1cccc(C(=O)O)n1	72319862	JCQPALJUGWVYFA-LLVKDONJSA-N	238.246	2.435	30	40	BEEB	
N#Cc1ncoc1N/N=C\c1ccccc1F	94992865	QJEKIJGJILFZMR-UUASQNMZSA-N	230.202	2.131	30	40	BEEB	
C=C(C)COCCN[C@H]1CCCSC1	97370851	DYVYDGVSMPFSQI-NSHDSACASA-N	215.362	2.064	30	40	BEEB	
CCOc1c(N)cc(C#N)n1Cc1ccccc1	225873669	AEYKSDORDKSESL-UHFFFAOYSA-N	241.294	2.389	30	40	BEEB	
CC(=NC(=N)S)c1cc2ccccc2oc1=O	254482476	QLHASUQYJGLSEU-UHFFFAOYSA-N	246.291	2.467	30	40	BEEB	
Fc1ccccc1C[C@H]1N2CCC(CC2)[C@]12CO2	1406659	AYSSNEXAHXRWHG-HUUCEWRRSA-N	247.313	2.231	30	40	BEEB	
Cc1sc2ncn3nc(CC#N)nc3c2c1C	2730744	FJEVDXLNLQUYNL-UHFFFAOYSA-N	243.295	2.022	30	40	BEEB	
N#Cc1cnn2c(C(F)F)cc(C3CC3)nc12	2735351	NDIFIJBLUVYQCQ-UHFFFAOYSA-N	234.209	2.416	30	40	BEEB	
COc1ccc(/C(=N\N)c2ccccc2)cc1	17060712	FAIIQDWYCSYMHC-PEZBUJJGSA-N	226.279	2.406	30	40	BEEB	
C#CCN1CCC(c2nc3ccccc3[nH]2)CC1	71897143	CSLOBAHCUFUMMA-UHFFFAOYSA-N	239.322	2.376	30	40	BEEB	
C=CCNc1cc(C(=O)NC)ccc1Cl	83882265	MZLQFNQIOPHQLZ-UHFFFAOYSA-N	224.691	2.298	30	40	BEEB	
CC[C@H](C)N/C(=N/C)NCCCCSC	88987698	OQBFCCYJOZSOPI-JTQLQIEISA-N	231.409	2.093	30	40	BEEB	
C=CC[C@@H](C)NC(=O)N(CC)C[C@@H]1CCCO1	187543028	KGWJQMVDIWOORI-NEPJUHHUSA-N	240.347	2.162	30	40	BEEB	
N#Cc1c(NC(N)=S)sc2c1CCCC2	194836	RXFJFOVXELTSCW-UHFFFAOYSA-N	237.353	2.154	30	40	BEEB	
N#Cc1ccc([N+](=O)[O-])cc1OC(F)F	3280852	WUSXVMZIOBXCEF-UHFFFAOYSA-N	214.127	2.068	30	40	BEEB	
CC[C@@H]1S/C(=N/N=C2CCCCC2)NC1=O	5954094	QANRNXYSIHNUJC-VIFPVBQESA-N	239.344	2.304	30	40	BEEB	
C[C@@H](C#N)Sc1nnc(NC2CC2)s1	8249461	WOIJMJKKJBIYAH-YFKPBYRVSA-N	226.330	2.117	30	40	BEEB	
CS/C(=N\c1ccccc1)N1CCOCC1	32628419	NONWBUYFHIKLKD-SEYXRHQNSA-N	236.340	2.369	30	40	BEEB	
N#CC1(NC(=O)c2ccccn2)CCCCC1	40216382	CZVYMODSALWLMD-UHFFFAOYSA-N	229.283	2.038	30	40	BEEB	
C=CCN1c2cc(C(=O)O)ccc2OC[C@H]1C	45795905	VUEIFSKKRQIAJI-SECBINFHSA-N	233.267	2.158	30	40	BEEB	
C=C(C)CN1CCCC[C@@H]1Cn1nc(C)nc1C	69600929	QYALVAYSCIHVRM-CQSZACIVSA-N	248.374	2.326	30	40	BEEB	
N#CC(C#N)C(=O)c1cccc(Br)c1	82375446	UQYOXCDNAIKNRY-UHFFFAOYSA-N	249.067	2.295	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)c1ccc(F)cc1F	40358366	YOPKUHYIFMPNHR-LBPRGKRZSA-N	238.237	2.387	30	40	BEEB	
CCNC(=NCc1cc(C)cc(OC)c1)NCC	195544950	GOWSAEKEAWDYTH-UHFFFAOYSA-N	249.358	2.079	30	40	BEEB	
ON=C1c2cc(O)ccc2-c2ccc(O)cc21	225746884	OYAZVRAPQUJBFI-UHFFFAOYSA-N	227.219	2.305	30	40	BEEB	
N#Cc1ccc(/C=N/N2CCCCC2)cc1	3276029	XRMUFENFBAAKSV-RVDMUPIBSA-N	213.284	2.378	30	40	BEEB	
C=C(C)[C@H]1Cc2cc(/C=C/C(=O)O)c(O)cc2O1	4833004	BVLOYYDOKDXERE-AAOUONPWSA-N	246.262	2.370	30	40	BEEB	
C=CC1(S(=O)(=O)c2ccc(C)cc2)CC1	71416800	DNXMDBKCMGEQIM-UHFFFAOYSA-N	222.309	2.487	30	40	BEEB	
CC(C)[C@@H](O)C#Cc1ccc(N(C)C)cc1	95633027	NMQNIYMKSHYDIQ-AWEZNQCLSA-N	217.312	2.121	30	40	BEEB	
C#C[C@@H](C)OC(=O)c1ccc(C(C)=O)cc1	97084250	XHDAKBGLLSHTHA-SECBINFHSA-N	216.236	2.068	30	40	BEEB	
CCOC(=O)[C@@H](C#N)/N=N\c1ccccc1	100441596	ZZAUOILIPHYSIL-YAWLZAOSSA-N	217.228	2.226	30	40	BEEB	
C[C@]12CN(C(=O)OCc3ccccc3)CC[C@H]1O2	252495669	OVJNUZHSLIGUBG-OCCSQVGLSA-N	247.294	2.186	30	40	BEEB	
C=C(C)C(=O)O[C@]1(C)COc2ccccc21	2362804353	OBQUAVMVBKOLDS-CYBMUJFWSA-N	218.252	2.414	30	40	BEEB	
C[C@@H]1CN(Cc2ccccc2)C[C@@H]1C#N	4203270	SNGFETKZDQWILI-YPMHNXCESA-N	200.285	2.278	30	40	BEEB	
Cc1ccccc1-n1cnnc1SCC#N	4510257	PGKLXOLYVJWZDW-UHFFFAOYSA-N	230.296	2.191	30	40	BEEB	
C#CCOCOCC#C[C@@H](C)CCC=C	5515587	VEJIAHSTKMGGJY-ZDUSSCGKSA-N	206.285	2.216	30	40	BEEB	
C/C(=N/Nc1nc(C)cc(C)n1)c1cccnc1	13601735	GAGDRQVTCIZXMS-BOPFTXTBSA-N	241.298	2.325	30	40	BEEB	
CC1=NOC(=O)/C1=N/Nc1cc(C)ccc1C	18192376	YHLSJALUTWVLFR-SDNWHVSQSA-N	231.255	2.004	30	40	BEEB	
COCCNc1nc(C)c2c(c1C#N)CCCC2	20589826	OHLDLSFRXZUWEZ-UHFFFAOYSA-N	245.326	2.199	30	40	BEEB	
Cc1nc(COc2ccc(C#N)cc2Cl)no1	30517682	VWJVVHLDZGEICT-UHFFFAOYSA-N	249.657	2.482	30	40	BEEB	
CN(Cc1ccco1)c1ccc(C#N)cn1	35126465	FVQPKDXQJXWWKO-UHFFFAOYSA-N	213.240	2.183	30	40	BEEB	
C=C(C)CN(CC)Cc1cccc(C(N)=O)c1	47466492	KGXBRNDQXKKVKL-UHFFFAOYSA-N	232.327	2.184	30	40	BEEB	
N#Cc1c[nH]c(C(=O)N2C[C@H]3CCCC[C@H]3C2)c1	89762058	NDKVIKJCDLOQEI-TXEJJXNPSA-N	243.310	2.149	30	40	BEEB	
N#Cc1ccc(F)c(C(F)(F)F)c1N	94986197	GZYWUSUKRCULQQ-UHFFFAOYSA-N	204.126	2.298	30	40	BEEB	
C/C(=N/O)c1ccc(-n2ccnc2)cc1	95082489	XHUOZYQEOZTAJF-LCYFTJDESA-N	201.229	2.071	30	40	BEEB	
COc1ccc(C#N)cc1COCc1ncc[nH]1	95990975	AQEZYZITXHHGNT-UHFFFAOYSA-N	243.266	2.007	30	40	BEEB	
CC[C@H](C)S(=O)(=O)/N=C(\O)C[C@@H]1C=CCC1	97107202	DPRAMHIJCYWTTK-VHSXEESVSA-N	245.344	2.428	30	40	BEEB	
CCCCCCCCCC(=O)Nc1nnn[nH]1	97941745	CLBTWPGFJUFBSL-UHFFFAOYSA-N	239.323	2.279	30	40	BEEB	
CCC(=O)Nc1cc(C)ccc1OCC#N	217372969	PJFUZHKZUHEXJE-UHFFFAOYSA-N	218.256	2.246	30	40	BEEB	
S=c1[nH]ncn1/N=C/c1ccc(Cl)cc1	5411211	XPWPLNKWFLQQBW-LFYBBSHMSA-N	238.703	2.476	30	40	BEEB	
C=CCNC(=S)Nc1ccc(F)cc1F	8692040	OECODSSYQAEUDK-UHFFFAOYSA-N	228.267	2.437	30	40	BEEB	
C#CCNC(=O)/C=C/c1ccccc1Cl	32504187	YHTXBEFKWFIKOF-BQYQJAHWSA-N	219.671	2.103	30	40	BEEB	
N#CC1(C(=O)NC(C2CC2)C2CC2)CCCC1	44766590	WQQHTOSNFGZZEJ-UHFFFAOYSA-N	232.327	2.375	30	40	BEEB	
N#CCCN(CC1CC1)C[C@H]1CCCCO1	78993155	AVABJHOBGZAWJB-CYBMUJFWSA-N	222.332	2.181	30	40	BEEB	
Cc1n[nH]cc1Nc1cc([N+](=O)[O-])ccc1C#N	95407600	MKKULZRVAYMGLR-UHFFFAOYSA-N	243.226	2.242	30	40	BEEB	
N#Cc1cccc(/C=C2\SC(=S)NC2=O)c1	14175607	MSOXVQXPNXVRTC-UITAMQMPSA-N	246.316	2.047	30	40	BEEB	
CCOC(COc1ccc(C#N)cc1)OCC	15042485	YXGQLFFOVLQTJG-UHFFFAOYSA-N	235.283	2.336	30	40	BEEB	
C=CCNC(=O)[C@H](C)Nc1ccc(OCC)cc1	20312899	QWIAYKFWRWXRPG-NSHDSACASA-N	248.326	2.188	30	40	BEEB	
N#Cc1ccc(C(=O)NC(C2CC2)C2CC2)cc1	22385240	GNWAHSBOXJNZRL-UHFFFAOYSA-N	240.306	2.477	30	40	BEEB	
CCN(C[C@@H](C)C#N)C(=O)c1ccc(F)cc1	38105457	WSMYQBRIKDKYKU-JTQLQIEISA-N	234.274	2.447	30	40	BEEB	
CC[C@H]1CCCC[C@H]1NC(=O)CSCC#N	40516443	XOHIRKWRBPYNAR-WDEREUQCSA-N	240.372	2.328	30	40	BEEB	
N#CCCn1cnc2cc(F)c(F)cc21	58626020	RXNZSKNRKZFWDE-UHFFFAOYSA-N	207.183	2.228	30	40	BEEB	
C=CCNC(=O)N(C)[C@@H](C)c1cccc(O)c1	67580618	LCGWOSRTFLZLQP-JTQLQIEISA-N	234.299	2.281	30	40	BEEB	
C=CCCC(=O)NC[C@@](C)(O)c1cccs1	77181412	UPHDOOGHGXXDFE-GFCCVEGCSA-N	239.340	2.038	30	40	BEEB	
C=CCc1ccc(OC[C@@H]2CO2)c(OC)c1	216916	KLJPDBDQSBKEOI-NSHDSACASA-N	220.268	2.201	30	40	BEEB	
C=CCN1CCCc2cc(C=O)ccc21	4384355	OFUWDCHPXVLBCF-UHFFFAOYSA-N	201.269	2.438	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@H](O)CC=C(C)[C@@H]21	5663291	PLSSEPIRACGCBO-WHRXGGIHSA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
N#Cc1cccc(C[C@@H]2CCCNC2)c1	35571878	DIBUVASRBBVEBU-ZDUSSCGKSA-N	200.285	2.100	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)c1ccc(C)c(OC)c1	40357857	MGDOCCCYDXMTQW-CQSZACIVSA-N	246.310	2.426	30	40	BEEB	
N#CC1CCN(C(=O)CCc2cccs2)CC1	41110242	NNOVGQJFXGSCSI-UHFFFAOYSA-N	248.351	2.443	30	40	BEEB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@@H]1CO1	72207781	FYZRNCWGRLEQQV-ZJUUUORDSA-N	227.304	2.175	30	40	BEEB	
N#Cc1cc(-c2ccc(N)c(C#N)c2)ccc1N	82300562	JTLDSUFCRNXZNC-UHFFFAOYSA-N	234.262	2.261	30	40	BEEB	
CC(C)CCSc1nccnc1C#N	96429805	OIRMEHCFKPGCBL-UHFFFAOYSA-N	207.302	2.486	30	40	BEEB	
C=CCNC(=O)NCc1ccccc1Cl	32862627	UCCXHLUAEZRNJA-UHFFFAOYSA-N	224.691	2.325	30	40	BEEB	
Cc1ccncc1C(=O)c1cccc(C#N)c1	45029005	ZMAZWEBPKRFOOB-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
C#C[C@H](C)OC(=O)c1ccc2ncccc2c1	89368568	JYWKWRHQAGHMKG-JTQLQIEISA-N	225.247	2.413	30	40	BEEB	
COc1cc(C#CC2(O)CCCC2)cc(OC)c1	95631993	ZNAMDNUWZTXZAL-UHFFFAOYSA-N	246.306	2.360	30	40	BEEB	
N/C(=N/O)c1ccc(C(F)(F)F)cc1Cl	199758832	HTKZIYKOFGWGJU-UHFFFAOYSA-N	238.596	2.453	30	40	BEEB	
Cc1ccc(OCC#N)c(NC(=O)C2CC2)c1	217373575	ULAKOFOKVZPWQX-UHFFFAOYSA-N	230.267	2.246	30	40	BEEB	
N#Cc1ccc(C(F)(F)F)c(F)c1O	604221663	PBCABLQFAWWUGF-UHFFFAOYSA-N	205.110	2.422	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccccn1	620317567	WDWGGDAJVPVVHU-TXEJJXNPSA-N	228.295	2.405	30	40	BEEB	
O=C1c2ccccc2CC[C@@H]1[n+]1ccccc1	1666380	YLFXKEWAYUQTEZ-AWEZNQCLSA-N	224.283	2.344	30	40	BEEB	
N#Cc1cccc(CNCc2ccccn2)c1	19957146	NEFFVBKWRKJFLA-UHFFFAOYSA-N	223.279	2.243	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@H]([C@H]2CO2)C1	71255358	YIKGDITZMFUCDL-VHSXEESVSA-N	227.304	2.032	30	40	BEEB	
CSCCCC/N=C(\N)N1CCCCCC1	97015438	NKYIHKOBGLUDFV-UHFFFAOYSA-N	243.420	2.320	30	40	BEEB	
CC1=CC(=O)/C(=C\Nc2ccc(C)cc2)C(=O)O1	100015400	RVJYTIMGECADQC-XYOKQWHBSA-N	243.262	2.321	30	40	BEEB	
Cc1cccc(Cc2noc(N)c2C#N)c1	225849506	LOFOEFPEWWNBOK-UHFFFAOYSA-N	213.240	2.028	30	40	BEEB	
COc1cccc(NC=C(C(C)=O)C(C)=O)c1	150897	XYDVWJBYXPMHBL-UHFFFAOYSA-N	233.267	2.169	30	40	BEEB	biogenic
CC1(C)OCCC(=O)C1(CCC#N)CCC#N	2278812	QYLOWEKWGQJEBW-UHFFFAOYSA-N	234.299	2.348	30	40	BEEB	
C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC	2382654	MXDNEPDJMODRAI-SECBINFHSA-N	243.303	2.019	30	40	BEEB	
CC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	5534507	BJPSSVHNEGMBDQ-NUZBWSBOSA-N	246.306	2.420	30	40	BEEB	biogenic,in-vitro
CCO/N=C/c1ccc(NC)c([N+](=O)[O-])c1	21902647	QRKXXRAEBLYLCH-KPKJPENVSA-N	223.232	2.007	30	40	BEEB	
CCC(=O)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1	21994773	XJJLTXWTNOOHAF-JTQLQIEISA-N	218.212	2.181	30	40	BEEB	
N#Cc1ccc(C[C@@H]2CCCNC2)cc1	35571872	JHGVMDAVJMSXHW-ZDUSSCGKSA-N	200.285	2.100	30	40	BEEB	
C=C(C)[C@@](C)(CC(=O)O)NC(=O)OC(C)(C)C	72481796	YSTBFGGYTUKLBA-GFCCVEGCSA-N	243.303	2.321	30	40	BEEB	
Cc1cccc(Cn2nc(C)c(C#N)c2N)c1	94728105	UXFAUNFHXUAMKH-UHFFFAOYSA-N	226.283	2.002	30	40	BEEB	
CCCOc1ccc(C(=O)CC=O)cc1	101835499	JMAQUPACHGSBAN-UHFFFAOYSA-N	206.241	2.247	30	40	BEEB	
Oc1cccc(/C=N/Nc2ccc(Cl)nn2)c1	6566392	VHPREQPGRNUUEV-NTUHNPAUSA-N	248.673	2.282	30	40	BEEB	
CC(C)c1nc(Cn2cc(C#N)cn2)cs1	96526516	BGCRGDBMNCSBEU-UHFFFAOYSA-N	232.312	2.383	30	40	BEEB	
C[C@]12CCN(Cc3ccccc3)C[C@@H]1O2	137363691	NNYIWPJHGHKXFZ-STQMWFEESA-N	203.285	2.050	30	40	BEEB	
C#C[C@@]12CCN(C(=O)OC(C)(C)C)C[C@@H]1C2	1083813035	XJLLVCIJEFPXMQ-GWCFXTLKSA-N	221.300	2.267	30	40	BEEB	
C/[N+]([O-])=C/c1ccc(C(F)(F)F)cc1	84687	YDQVHLJRYUAVRA-MLPAPPSSSA-N	203.163	2.264	30	40	BEEB	
O=C(O)c1ccccc1-c1ccc(/C=N/O)o1	4690601	UKZIGUUVVNEBFL-NTUHNPAUSA-N	231.207	2.453	30	40	BEEB	
N#C[C@H](Nc1ncccn1)c1ccccc1	6575698	YZTWCRJYOGTAEW-NSHDSACASA-N	210.240	2.153	30	40	BEEB	
C#CCn1cc(-c2ccc(F)cc2)cn1	85391567	ZBFVYDJAUGDKKT-UHFFFAOYSA-N	200.216	2.322	30	40	BEEB	
C=C(C)CN1CCNC(=O)C[C@@H]1c1ccccc1	89914045	DNHZSLPMBOKVIP-CQSZACIVSA-N	244.338	2.126	30	40	BEEB	
CNc1oc(-c2cccc(F)c2)nc1C#N	96346094	HBRUSPHPWOHRJQ-UHFFFAOYSA-N	217.203	2.394	30	40	BEEB	
CCOC(=O)[C@@H](C#N)/C=N\c1ccccc1	100330009	JNETWBWHRKUXBF-ADVUTCEVSA-N	216.240	2.092	30	40	BEEB	
Cn1ccnc1S[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2	100965108	DFUCZRKSGBXJFI-VLVWYZOUSA-N	237.328	2.141	30	40	BEEB	
CC(=O)Nc1ccc(/N=C(\C)N(C)C)cc1	103525332	HFXUSRXKBFHKMO-UKTHLTGXSA-N	219.288	2.257	30	40	BEEB	in-vitro
CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/O	409005657	GEFZEJKDPZIVAL-XYOKQWHBSA-N	237.259	2.249	30	40	BEEB	
C#CCn1c(C)cc(C)c2ccc(=O)cc1-2	409415819	OHYDWZQMBKKZBV-UHFFFAOYSA-N	211.264	2.203	30	40	BEEB	
Cc1c[nH]c2ccc(B3O[C@@H](C)C(C)(C)O3)cc12	575433787	IQUHDTCATNYJDV-JTQLQIEISA-N	243.115	2.385	30	40	BEEB	
OC/C=C/C(F)(C(F)(F)F)C(F)(F)F	2530931	LJGTZTYTTFGFAE-OWOJBTEDSA-N	226.091	2.368	30	40	BEEB	
Cn1nccc1/C=C1\Cc2ccccc2C1=O	12943698	ZQDOXPSDZDOCOM-PKNBQFBNSA-N	224.263	2.243	30	40	BEEB	
C[C@H]1CN(Cc2cccc(C#N)c2)C[C@@H](C)O1	19425675	MFTGPNZPMGGEKJ-TXEJJXNPSA-N	230.311	2.167	30	40	BEEB	
C=CCNC(=O)[C@H](C)Nc1cc(C)cc(C)c1	20314637	BVIYVTPBSYJDCV-LBPRGKRZSA-N	232.327	2.406	30	40	BEEB	
COC(=O)[C@@H](C#N)c1ccsc1Cl	62714252	OZLGJQUXFGHIGN-LURJTMIESA-N	215.661	2.182	30	40	BEEB	
N#C[C@@H]1CC[C@H]2OC[C@@H](c3ccccc3)N12	72207291	YYCQXHJPVNLKOU-RWMBFGLXSA-N	214.268	2.072	30	40	BEEB	
C=CCn1ccc(-c2ccc(C(=O)O)o2)n1	85392257	GGYKWSQTODAQLL-UHFFFAOYSA-N	218.212	2.027	30	40	BEEB	
N#Cc1cccnc1NCCc1ccc(O)cc1	15417984	WMLYFIJHEXSJFZ-UHFFFAOYSA-N	239.278	2.313	30	40	BEEB	
CC1=N/C(=N\Nc2ccccc2)C(=O)C=C1	18155387	JQGOTZNZAKERBV-QINSGFPZSA-N	213.240	2.012	30	40	BEEB	in-vitro
C[C@@H](CC#N)NC(=O)CO[C@H]1CCC[C@@H](C)C1	95396097	ANSMUZHJRHEFDS-WOPDTQHZSA-N	238.331	2.000	30	40	BEEB	
CC/N=C(/NC)N[C@H](C)c1cc(C)ccc1OC	95397691	LDBOSTLIHSBLDO-LLVKDONJSA-N	249.358	2.250	30	40	BEEB	
CCCN1CC[C@H](CNc2ncccc2C#N)C1	97159666	DRQPVNDWRAVHEH-GFCCVEGCSA-N	244.342	2.097	30	40	BEEB	
C=CCNC(=O)[C@]12CC[C@@](C)(C(=O)C1)C2(C)C	100867266	ZBCCTEPTZKHJSJ-KBPBESRZSA-N	235.327	2.074	30	40	BEEB	
C[C@]1(C(=O)Nc2ccccc2)C[C@@H]2C[C@@H]1[C@H]1O[C@H]21	101011280	UWUWKISUKZUDCC-VQUITAKWSA-N	243.306	2.439	30	40	BEEB	
CC#CCOc1ncnc2sccc12	585651818	HQGRQEXFSFHTOH-UHFFFAOYSA-N	204.254	2.093	30	40	BEEB	
C[Si](C)(C)C#Cc1cnn(C2CC2)c1	1857793427	HDWRUFWKQABKKW-UHFFFAOYSA-N	204.349	2.447	30	40	BEEB	
C=CCNC(=S)Nc1ccc(C)cc1	4176562	PDHYEPQLCPNPQB-UHFFFAOYSA-N	206.314	2.467	30	40	BEEB	
CCN(CC)C(=O)C[N+](C)(C)Cc1ccccc1	5452801	OZQFWRYYBCANCS-UHFFFAOYSA-N	249.378	2.131	30	40	BEEB	
CCc1ccc2occ(/C=N/O)c(=O)c2c1	12016228	YSSMMKZRHAVNFP-AWNIVKPZSA-N	217.224	2.164	30	40	BEEB	
CN(C)/C=C1/CCc2ccc([N+](=O)[O-])cc2C1=O	16958530	KNKORHOLTZAGFJ-NTMALXAHSA-N	246.266	2.169	30	40	BEEB	
Cc1ccc(F)c(NC(=O)CSCC#N)c1	40088063	RBOXCEJMVIMJJX-UHFFFAOYSA-N	238.287	2.329	30	40	BEEB	
CN(C)c1nc2ncc(Cl)cc2cc1C#N	71788998	SBYNOEBESMJGLL-UHFFFAOYSA-N	232.674	2.221	30	40	BEEB	
N#Cc1cc(C(=O)C(Cl)(Cl)Cl)c[nH]1	91695836	DQVDDSXYXYNLCO-UHFFFAOYSA-N	237.473	2.439	30	40	BEEB	
CC(C)=CCOC(=O)c1ccc(C#N)[nH]1	195549686	CBTJWKWHRBTYOK-UHFFFAOYSA-N	204.229	2.009	30	40	BEEB	
C=CCNC(=O)c1cc2cccc(C)c2oc1=O	226034090	JGTBOHDWQVGBHG-UHFFFAOYSA-N	243.262	2.017	30	40	BEEB	
O=C(NO)c1c(Cl)cccc1Cl	6270354	HTHGXNHSGMWYMO-UHFFFAOYSA-N	206.028	2.112	30	40	BEEB	
Cc1[nH]c2ccc(C(=O)OCC#N)cc2c1C	7736099	DXYLFDGNGXOLOP-UHFFFAOYSA-N	228.251	2.465	30	40	BEEB	
CC1(C)CC(=O)/C(=N\Nc2ccccc2)CO1	17991206	LJNJFLSLWHEFKY-PTNGSMBKSA-N	232.283	2.223	30	40	BEEB	
C[C@H]1/C(=N/O)CCN1Cc1ccccc1	22051560	QYXRREXPAUULFK-ZFEMDRMUSA-N	204.273	2.111	30	40	BEEB	in-vitro
C[C@]1(O)CC(=O)C=C(c2ccsc2)C1	40538567	CBWCNHDLBQOKIN-LLVKDONJSA-N	208.282	2.245	30	40	BEEB	
C=CCN1Cc2cc(Cl)ccc2OCC1=O	65184361	RKQMUCODIUNNOY-UHFFFAOYSA-N	237.686	2.247	30	40	BEEB	
NC1=N/C(=N\Nc2ccccc2)c2ccccc21	70503730	XBVFGEHZRVLBOS-UHFFFAOYSA-N	236.278	2.179	30	40	BEEB	
COC(=O)c1ccccc1-c1cc(C#N)c(N)o1	90513524	QXLMHAHBMJHNCX-UHFFFAOYSA-N	242.234	2.187	30	40	BEEB	
Cc1nn(C)c(Oc2ccccc2)c1/C=N/O	100040967	AKGVMZJNWXUJBJ-MDWZMJQESA-N	231.255	2.329	30	40	BEEB	
N#Cc1cnc2ccc(N)cc2c1Cl	199798407	BKMSWLBSKWTKEU-UHFFFAOYSA-N	203.632	2.342	30	40	BEEB	
C=C(C)CNC(=S)Nc1ccc(O)cc1	7526186	KSDXWJQVVOMRFZ-UHFFFAOYSA-N	222.313	2.255	30	40	BEEB	
O=[N+]([O-])c1cccc(/C=N/N2CCCCC2)c1	9882187	CGHOTLVFYRENLN-JLHYYAGUSA-N	233.271	2.415	30	40	BEEB	
CC(C)(C)OC(=O)NCc1ncc(C#N)s1	98181558	ZSQARDQMIGWDBZ-UHFFFAOYSA-N	239.300	2.039	30	40	BEEB	
O=C1C(Cl)=C(NC2CC2)C(=O)c2ccccc21	100198845	OFILXJSKEWNQAA-UHFFFAOYSA-N	247.681	2.268	30	40	BEEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N1CCCCCC1	100950456	SGPMTQRECRYWLQ-XQUQRUNVSA-N	222.332	2.491	30	40	BEEB	
N#Cc1c(C2CC2)nn(Cc2ccccc2)c1N	225838483	PULMJSUZRWRAKF-UHFFFAOYSA-N	238.294	2.263	30	40	BEEB	
C[C@@]12CC[C@@H](C/C1=N\O)[C@]2(C)CC(=O)O	252505348	LHDRQQPBWHWFTJ-YUNJESNJSA-N	211.261	2.118	30	40	BEEB	
C[N+]12CCCC[C@H]1[C@H](COCCC#N)CCC2	1817513	QARMSOSZILCYGF-ADTLFGHVSA-N	237.367	2.326	30	40	BEEB	
CC(=O)/C=C(\C)NNc1ncnc2ccccc12	4536924	NFJFLYLWJCKRLH-VQHVLOKHSA-N	242.282	2.039	30	40	BEEB	
C=CCNC(=O)[C@@H]1C[C@H]1c1ccccc1	5283081	YLBBQIPMAOIHFO-NWDGAFQWSA-N	201.269	2.092	30	40	BEEB	
C=CCNc1ccc([N+](=O)[O-])cc1C#N	5637450	JVJAEBFAFUZIBF-UHFFFAOYSA-N	203.201	2.064	30	40	BEEB	
C=CCNC(=O)[C@H](C)Nc1ccc2c(c1)CCC2	20316890	NDFMSFKKRJVQNV-NSHDSACASA-N	244.338	2.278	30	40	BEEB	
Cc1cc(/C=C/N(C)C)c(C#N)c(Cl)n1	52518748	MUVGAQLKXKKRCB-SNAWJCMRSA-N	221.691	2.447	30	40	BEEB	
CCN(CC#N)Cc1c(F)cccc1F	69452679	AZPUJCBMMUJYSO-UHFFFAOYSA-N	210.227	2.310	30	40	BEEB	
C[C@@H](Cc1ccccc1)C(=O)NC1(C#N)CCC1	71899401	FCGZBIYSQXQNJI-LBPRGKRZSA-N	242.322	2.428	30	40	BEEB	
C#CCNC(=O)CC12CC3CC(CC(C3)C1)C2	89261774	FXUAETPBYPNWLR-UHFFFAOYSA-N	231.339	2.342	30	40	BEEB	
N#Cc1csc(C(=O)N2C[C@@H]3CCC[C@H]3C2)c1	89764657	RBJIOVQKOXGBCA-QWRGUYRKSA-N	246.335	2.492	30	40	BEEB	
C#CCOc1cc(Cl)sc1C(=O)OC	96510898	DLIKMLROTLTWGW-UHFFFAOYSA-N	230.672	2.200	30	40	BEEB	
N#Cc1ccc(OCC2CC(F)(F)C2)nc1	585655231	XQWTUVRFIYKKAW-UHFFFAOYSA-N	224.210	2.377	30	40	BEEB	
N#Cc1ccc(-n2nnc3ccccc32)cc1C#N	63579	HABCUEXJOHGRQG-UHFFFAOYSA-N	245.245	2.164	30	40	BEEB	
C=CCC(=O)c1sc(NC)c(C#N)c1N	125298	IFCBLMSZDYWFKD-UHFFFAOYSA-N	221.285	2.002	30	40	BEEB	
C/C(=N\N=C1\NC(=O)[C@H](C)S1)c1ccccc1	1032213	ICTXUBSUUAHQNV-PFMRQGHBSA-N	247.323	2.018	30	40	BEEB	
COC(=O)[C@@H]1CC/C(=N/c2ccc(C)cc2C)N1	1624934	CMJUHLOCVVHLCK-LBPRGKRZSA-N	246.310	2.258	30	40	BEEB	
CSc1ccc(OC[C@H]2CO2)cc1C	1731831	OHQZQAJIFSIWJT-JTQLQIEISA-N	210.298	2.495	30	40	BEEB	
COc1cc(/C=N/O)ccc1Oc1cnccn1	13138744	YUYZPYMSABOCML-VIZOYTHASA-N	245.238	2.086	30	40	BEEB	
Cc1nc(C(=O)N2CCCCCC2)ccc1C#N	32815575	DPBJYHSYRWNZRK-UHFFFAOYSA-N	243.310	2.278	30	40	BEEB	
N#Cc1ccc(Nc2cccc(C(=O)O)c2)nc1	36968746	HRSXJPPCQVJSLV-UHFFFAOYSA-N	239.234	2.395	30	40	BEEB	
CO[C@@H](C)CCOC(=O)c1ccc(C#N)cc1	96442897	BKWKQJGEWWBFEB-JTQLQIEISA-N	233.267	2.140	30	40	BEEB	
N#Cc1ccc(N[C@@H]2CCCSC2)nc1	98018490	ZVPIQWHGQVWICV-SNVBAGLBSA-N	219.313	2.261	30	40	BEEB	
CCc1ccc(OC[C@H]2CO2)c(OC)c1	98180142	MWDRNDWMYMUXOL-SNVBAGLBSA-N	208.257	2.035	30	40	BEEB	
COc1cc(N)cc(C(F)(F)F)c1C#N	585672837	IMAXAJZAWVCLTA-UHFFFAOYSA-N	216.162	2.168	30	40	BEEB	
CC(=O)O[C@@H](C#N)CCc1ccccc1	395613	KPAMJASXSZFFLW-GFCCVEGCSA-N	203.241	2.074	30	40	BEEB	
CN1c2ccccc2[C@@H]2C[C@@H](CC#N)CC(=O)[C@@H]21	1744276	STKWQVNUYAFERI-IFUGULHKSA-N	240.306	2.481	30	40	BEEB	
CC(=O)O/N=C1/CC(C)(C)Cc2onc(C)c21	4837821	KMMOWYLIJNVSIK-ZROIWOOFSA-N	236.271	2.223	30	40	BEEB	
C[C@]1(C(=O)Nc2ccc(C(F)(F)F)cc2)CO1	5211587	PENCNLXZXGEACL-SNVBAGLBSA-N	245.200	2.433	30	40	BEEB	
CC(C)(C)/N=C/c1[nH]nnc1C(C)(C)C	5293048	CPYGPKPMTYYZMX-KPKJPENVSA-N	208.309	2.320	30	40	BEEB	
Cc1ccccc1/C=N/n1cn[nH]c1=S	5730778	KNDOMGRGAVGGPS-WUXMJOGZSA-N	218.285	2.131	30	40	BEEB	
CCC(CC)=N/N=C1\NC(=O)[C@@H](CC)S1	9189493	FIFJMBOIJMYSBM-MRVPVSSYSA-N	227.333	2.160	30	40	BEEB	
C#CCO[C@H]1CCCN(C(=O)OC(C)(C)C)C1	43830486	IPRABSBORMZJRX-NSHDSACASA-N	239.315	2.036	30	40	BEEB	
C[C@@H](NC(=O)Nc1cccc(C#N)c1)C1CC1	48473442	KGAARONWZLUMKL-SECBINFHSA-N	229.283	2.478	30	40	BEEB	
CC/N=C(\NCC)NCc1ccccc1C	66242249	MZMYIDKAQBGAQU-UHFFFAOYSA-N	219.332	2.070	30	40	BEEB	
C#CCOC1CC(C)(C)N([O])C(C)(C)C1	148722584	POEBHISKBXRUBH-UHFFFAOYSA-N	210.297	2.003	30	40	BEEB	
O[C@H]1[C@@H]2CCC[C@H]1[C@]13CCCC[C@@]1(C2)O3	4030002	OCNPBDJCVJYMKL-NAWOPXAZSA-N	208.301	2.249	30	40	BEEB	
Cc1cc(C)nc(NN=C2CCCC2)n1	5157975	OCRVOBVJJREMDZ-UHFFFAOYSA-N	204.277	2.435	30	40	BEEB	
N#Cc1ccc(C(=O)NCCc2ccco2)cc1	8263336	YINRNTLGYDYPCI-UHFFFAOYSA-N	240.262	2.124	30	40	BEEB	
CCC(C)(C)NC(=O)CNc1ccc(C#N)cc1	25600404	INAMYIPJKFRYEN-UHFFFAOYSA-N	245.326	2.275	30	40	BEEB	
C#CCNC(=O)N[C@@H](CC)c1ccc(C)cc1	32843816	BBGDCYJXNGUDPR-ZDUSSCGKSA-N	230.311	2.379	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@]1(C)c1ccc(F)cc1	84324501	ANXSZPSRSYZERM-CMPLNLGQSA-N	224.231	2.003	30	40	BEEB	
C=C[C@@H](C)NC(=O)c1cccc(OC(C)C)n1	96484415	WTVTVDQYULIWEP-SNVBAGLBSA-N	234.299	2.173	30	40	BEEB	
CCCCn1c(C#N)ccc1CCOC	226030568	SMQZDBRJEPGXAM-UHFFFAOYSA-N	206.289	2.349	30	40	BEEB	
N#CCc1cc2c(cc1Br)OCO2	1711232	LOVANXUAZPZJSN-UHFFFAOYSA-N	240.056	2.244	30	40	BEEB	
CCc1n[nH]c(=S)n1/N=C/c1ccccc1O	5410298	KZYYFMUNWRAMOV-KPKJPENVSA-N	248.311	2.091	30	40	BEEB	
CCN(CC#N)CCCc1ccccc1	45061145	SEPWCNJSUTYXSH-UHFFFAOYSA-N	202.301	2.465	30	40	BEEB	
CC#CCCOC(=O)c1ccc2c(c1)CCO2	96006845	FEWBLCUPPFNVFC-UHFFFAOYSA-N	230.263	2.192	30	40	BEEB	
CCC/C=C\CCCB1OCCNCCO1	199493380	PNDKHUMQENVEGO-PLNGDYQASA-N	225.141	2.248	30	40	BEEB	
COc1cc(N2CCCCC2=O)ccc1C#N	199760993	RZSRTLDTHKCVPZ-UHFFFAOYSA-N	230.267	2.084	30	40	BEEB	
N#Cc1cn(-c2ccccc2Cl)cn1	217746687	JYPKMZTZUNDZCL-UHFFFAOYSA-N	203.632	2.397	30	40	BEEB	
C=CCNC(=O)c1cn(-c2ccc(C)cc2)cn1	227116350	KLHWVJPVPDHXJK-UHFFFAOYSA-N	241.294	2.097	30	40	BEEB	
ON=Cc1cc(Br)ccc1F	252369972	JXINJMATTXHEET-UHFFFAOYSA-N	218.025	2.396	30	40	BEEB	
C[C@@H]1C[C@H]2O[C@@H]2CN1Cc1ccccc1	252488531	IUFYWRRPHWWKRY-RAIGVLPGSA-N	203.285	2.048	30	40	BEEB	
C#C[C@@]1(F)CCCN(C(=O)OC(C)(C)C)C1	261506937	CRNKNHLMSHAVMY-GFCCVEGCSA-N	227.279	2.359	30	40	BEEB	
C/C(=N\O)c1cccc(-n2cccn2)c1	2298156879	MRVXVIHONZGGQE-UKTHLTGXSA-N	201.229	2.071	30	40	BEEB	
C=C(C)C(=O)OCCCCCOC(=O)C(=C)C	2555308	WNGDGLDJIWDQAB-UHFFFAOYSA-N	240.299	2.395	30	40	BEEB	
N/C(=N\O)c1ccc(Oc2ccc(F)cc2)nc1	19519688	DGJFTVIPBVASGS-UHFFFAOYSA-N	247.229	2.108	30	40	BEEB	in-vitro
O=[N+]([O-])c1ccc(N/N=C\c2ccccc2)nc1	31342683	HYMCGZSZXVKXNM-ZSOIEALJSA-N	242.238	2.436	30	40	BEEB	
N#Cc1ccc(NC(=O)CC[C@H]2CCCO2)cc1	31873623	ICSBMFOGTABBOM-CYBMUJFWSA-N	244.294	2.456	30	40	BEEB	
CC(C)[C@](C)(C#N)NC(=O)Cc1cccc(F)c1	32735989	UYVLWCAODYYUDR-AWEZNQCLSA-N	248.301	2.423	30	40	BEEB	
C[C@H](C#N)CN(C)C(=O)c1cc2c(s1)CCC2	42460072	AVAFJJRDRZOEJO-SECBINFHSA-N	248.351	2.468	30	40	BEEB	
Cc1ccn(Cc2ccccc2C#N)c(=O)c1	57869427	SVZNQSZSTCFWCP-UHFFFAOYSA-N	224.263	2.077	30	40	BEEB	
COc1ccc([C@@H](C)OC[C@H]2CO2)cc1OC	95096330	CYWJTPMBZIUTCX-KOLCDFICSA-N	238.283	2.180	30	40	BEEB	
C[C@H](Cc1ccccc1Cl)NC(=O)CC#N	97097066	XZJKKOGEVNAGIS-SECBINFHSA-N	236.702	2.301	30	40	BEEB	
C/C(=N\O)C(Cc1ccc(O)cc1)/C(C)=N/O	100126610	RGHLZLCPHATEDW-UQNWOCKMSA-N	236.271	2.251	30	40	BEEB	
C[N@+]12CCCC[C@@H]1[C@H](COCCC#N)CCC2	245232176	QARMSOSZILCYGF-SQWLQELKSA-N	237.367	2.326	30	40	BEEB	
Cc1nn(-c2cccc3ncccc23)c(N)c1C#N	604941605	WAAAZVGBGQBHNX-UHFFFAOYSA-N	249.277	2.183	30	40	BEEB	
C[C@]1(/[N+]([O-])=C/c2ccc(O)cc2)CCCCC1=O	2294784	FQEUWWZEBLGSTO-QTNMRXCUSA-N	247.294	2.223	30	40	BEEB	
CN1c2ccccc2[C@H]2C[C@@H](CC#N)CC(=O)[C@@H]21	5104828	STKWQVNUYAFERI-IXPVHAAZSA-N	240.306	2.481	30	40	BEEB	
CS/C(S)=N/N=C(/C)c1ccccn1	5503076	IFRMECQLFGLWCS-XFFZJAGNSA-N	225.342	2.454	30	40	BEEB	
CC1=CC[C@]23O[C@@]2(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]13	5529685	CBRKCJOSZHRKFH-UVGOUCATSA-N	248.322	2.452	30	40	BEEB	in-vitro
C[C@@H](C#N)Sc1nc(C2CCCC2)n[nH]1	12103901	YMTKVILCZZICPG-ZETCQYMHSA-N	222.317	2.466	30	40	BEEB	
Clc1ccccc1/C=N\c1nnc[nH]1	16449094	DTIGEYZYHKOAJM-WZUFQYTHSA-N	206.636	2.209	30	40	BEEB	
N#CCN1CCCC[C@H]1c1cccnc1	19228900	PUVGBKOHDJUFRZ-LBPRGKRZSA-N	201.273	2.132	30	40	BEEB	biogenic
N#Cc1c[nH]c2c(Cl)cccc2c1=O	19488182	UFCSVGOSWWHTES-UHFFFAOYSA-N	204.616	2.053	30	40	BEEB	in-vitro
OC/C=C\[C@](F)(OC(F)(F)F)C(F)(F)F	36533641	CZEJAYVQMKAUOR-XDSMRRFISA-N	242.090	2.299	30	40	BEEB	
C[C@H](CC(=O)N1CCC(C#N)CC1)C1CC1	61584193	RYQUBBWSARMRQE-SNVBAGLBSA-N	220.316	2.185	30	40	BEEB	
CC[C@@H]1CN(C[C@H](C#N)CCC#N)CCS1	78947890	ACMPWWIZUVBOCS-NWDGAFQWSA-N	237.372	2.257	30	40	BEEB	
C[C@@H](CO)SCc1ccc(C#N)cc1	79087535	NOIVTUXULJNWSQ-VIFPVBQESA-N	207.298	2.172	30	40	BEEB	
COC(=O)[C@@](C)(C#N)Cc1ccccc1C	94993269	OPTDFZBHNZNIAO-CYBMUJFWSA-N	217.268	2.240	30	40	BEEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCCOC)C2	100261462	UZBBKEDBKKPTKK-RISCZKNCSA-N	237.343	2.132	30	40	BEEB	
COc1cc(C#N)c(OC(C)C)c([N+](=O)[O-])c1	225289218	IVYJYTDQVPFJFE-UHFFFAOYSA-N	236.227	2.262	30	40	BEEB	
Cc1cc(N2CCC(C#N)CC2)ccn1	274847751	XBZAANDFIXKDKD-UHFFFAOYSA-N	201.273	2.130	30	40	BEEB	
CC(C)OC(=O)[C@H]1O[C@@]1(C)c1ccccc1	1694416	AHOWSQVASCNCPZ-YPMHNXCESA-N	220.268	2.252	30	40	BEEB	
N#Cc1cnn2c1N[C@@H](C1CC1)C[C@@H]2C(F)F	2784108	BSMBRDPGPIBJAJ-RKDXNWHRSA-N	238.241	2.155	30	40	BEEB	
[O-]/[N+](=C\c1ccccc1)[C@H]1CCCC/C1=N\O	16102149	RWKLIXDNULITAC-SJBDGRJTSA-N	232.283	2.389	30	40	BEEB	
CN(CC#N)Cc1ccc([N+](=O)[O-])cc1Cl	49963880	QIEWPLRZOUVUBV-UHFFFAOYSA-N	239.662	2.204	30	40	BEEB	
CCCc1ccc(C(=O)N(CC#N)CC#N)cc1	60336121	OYBCMWLJHDQUBY-UHFFFAOYSA-N	241.294	2.128	30	40	BEEB	
CC[C@H](C)S(=O)(=O)/N=C(\O)[C@@H]1CC=CCC1	97107180	DKXMBEJBIGEADY-VHSXEESVSA-N	245.344	2.428	30	40	BEEB	
CC1=C[C@H](C)[C@@H](/C=N/NC(N)=S)[C@@H](C)C1	107855570	SBOMWPMDKGHMIW-WZDPDGJBSA-N	225.361	2.044	30	40	BEEB	
C=C(C)CNC(=O)Nc1cc(C2CCC2)nn1C	157608369	ILIOJYRQPZBDPZ-UHFFFAOYSA-N	248.330	2.385	30	40	BEEB	
C=CCN1CCCC[C@H]1c1[nH]ncc1C	257339144	ZAJGADVYCOVFIF-NSHDSACASA-N	205.305	2.431	30	40	BEEB	
COC1=CC(=O)/C(=C/C=C2C=CN(C)C=C2)C=C1	334139395	YPRZVCQLMWVCBU-YIXHJXPBSA-N	241.290	2.481	30	40	BEEB	
CCCCOC(=O)[C@@H]1O[C@@H]1c1ccccc1	1734109	XERWUWMCTGEKCR-VXGBXAGGSA-N	220.268	2.470	30	40	BEEB	
CCN(Cc1ccncc1)[C@H]1CCC/C1=N/O	100977247	BMIQCVROOUKFES-FRRXJZEGSA-N	233.315	2.286	30	40	BEEB	
CC[C@H]1CCCCN1C(=O)CSCC#N	58393654	OAMONVOBQLFHBS-JTQLQIEISA-N	226.345	2.034	30	40	BEEB	
Cc1cc(NC(=O)c2ccc(C#N)cc2)no1	9741182	PCQUKRHRZAPNLF-UHFFFAOYSA-N	227.223	2.107	30	40	BEEB	
CN(C)[C@@H](C#N)c1cc(F)c(F)c(F)c1	62720104	GJOKSFAWSOKRBB-VIFPVBQESA-N	214.190	2.230	30	40	BEEB	
CCN(CC)c1cccc(OCC#N)c1	48623231	JIMINDVGIFGRHV-UHFFFAOYSA-N	204.273	2.435	30	40	BEEB	
C=CC[C@H](CC)NC(=O)NCc1nccs1	252491002	LHYMZUWWYPIVFM-VIFPVBQESA-N	239.344	2.297	30	40	BEEB	
C=Cc1ccc(S(=O)(=O)OCC)cc1	94986255	YAUZJFRMTBUCGL-UHFFFAOYSA-N	212.270	2.055	30	40	BEEB	
N[C@H]1[C@H]2CCC[C@H]1[C@]13CCCC[C@@]1(C2)O3	100742839	KIMRBDOUXSWHTI-FPYNETTCSA-N	207.317	2.216	30	40	BEEB	biogenic
NC(=S)c1ccccc1/N=C\c1ccc[nH]1	17106817	XAEMRNHZVXEXEL-NVNXTCNLSA-N	229.308	2.400	30	40	BEEB	
Cc1nnc(SCC#N)n1-c1ccccc1	3285955	WVMPGYOYMDALAR-UHFFFAOYSA-N	230.296	2.191	30	40	BEEB	
Cc1cc(C)cc(NC(=O)C[n+]2ccccc2)c1	4129515	CBAVVGJSZXNBBB-UHFFFAOYSA-O	241.314	2.230	30	40	BEEB	
C[C@@H](NC(=O)c1ccc(C#N)cc1)C1CC1	18207603	WBRBEJKBNYUVEQ-SECBINFHSA-N	214.268	2.087	30	40	BEEB	
N#Cc1ccc(-c2ccccc2)nc1C(=O)O	43827519	SLTHPOFIRVAKIR-UHFFFAOYSA-N	224.219	2.318	30	40	BEEB	
COc1ccc(OC)c([C@H]2C[C@H]2C=O)c1	75422319	YGZWVHJXOOHHRO-WPRPVWTQSA-N	206.241	2.006	30	40	BEEB	
C[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)CO2	91353316	MKNKWFWSGQZKQT-SKDRFNHKSA-N	227.304	2.175	30	40	BEEB	in-vitro
COc1cc(C#CC2CC2)cc(OC)c1	95631987	GTDKDERVERQKGK-UHFFFAOYSA-N	202.253	2.465	30	40	BEEB	
C/[N+]([O-])=C\c1ccc2ccc3cccnc3c2n1	104892183	IGSCELKEVSDGNT-RQZCQDPDSA-N	237.262	2.342	30	40	BEEB	
C=C(C)[C@@H]1CC=C(C)C(=NNC(N)=S)C1	4656854	LAOALZFUXNCQTI-SECBINFHSA-N	223.345	2.108	30	40	BEEB	
C[C@@]12CCC3=CC(=O)CC[C@@H]3[C@@H]1CC[C@@H]2O	4829820	RHXBLHCLAZYVEJ-XDQVBPFNSA-N	220.312	2.463	30	40	BEEB	
Cc1ncc(CO)c(/C=N/c2ccccc2)c1O	5110481	OXZSOJOKBSXGRT-LZYBPNLTSA-N	242.278	2.339	30	40	BEEB	
O=C(O)c1ccnc([C@@H]2CCCC/C2=N\O)c1	5269235	JRTORLAQVVYCBZ-QFPXSISXSA-N	234.255	2.268	30	40	BEEB	
O=C(/C=C\c1ccccc1)CSc1nc[nH]n1	5854752	SYINJHJVHULOSU-SREVYHEPSA-N	245.307	2.179	30	40	BEEB	
Cc1nnc(S)n1/N=C/C=C/c1ccccc1	12492902	JMPVXASTGYAHQT-BHHNFLQBSA-N	244.323	2.423	30	40	BEEB	
Cc1nc(C)c(CN(C)[C@H](C)CC#N)s1	75110263	BHWYGLHOGZQBJD-MRVPVSSYSA-N	223.345	2.494	30	40	BEEB	
CC[C@@H](C#N)OC(=O)Cc1ccc(F)cc1	84713237	XXAQRXBEPSQZFT-NSHDSACASA-N	221.231	2.214	30	40	BEEB	
CCn1c(C)nnc1SCCCCC#N	95417535	WVEYKPXNFGOBOF-UHFFFAOYSA-N	224.333	2.392	30	40	BEEB	
CN(C)c1oc(-c2cccs2)nc1C#N	544562	VZDJMFFETUCXAF-UHFFFAOYSA-N	219.269	2.341	30	40	BEEB	aggregator
C[C@H]1C[C@H](C)OP(=O)(OCCC#N)O1	1653089	RGMISCZPVYGRCB-YUMQZZPRSA-N	219.177	2.239	30	40	BEEB	
O=[N+]([O-])c1ccc(/C=N/NCC(F)(F)F)cc1	6321833	NBJJRDUJDFCIRS-WLRTZDKTSA-N	247.176	2.081	30	40	BEEB	
N#CC1(C(=O)NCc2cccs2)CCCC1	20962275	VILVIMLXPBDQLQ-UHFFFAOYSA-N	234.324	2.448	30	40	BEEB	
Cc1ccc(/C=C/C(=O)O[C@@H](C#N)C(C)C)cn1	97141484	JWHAZMWNLDJOFW-YBJDMEARSA-N	244.294	2.495	30	40	BEEB	
CCOc1cccc(/C=C2/C(=O)ON=C2C)c1	409081906	LHQQAPYJHGXNNE-XYOKQWHBSA-N	231.251	2.401	30	40	BEEB	
C=CCC(O)(CC=C)[C@@H](N)Cc1ccccc1	173965	XPQQEJWDGKNROZ-AWEZNQCLSA-N	231.339	2.440	30	40	BEEB	in-vitro
COc1ccccc1/C=C/C(=O)[C@@]1(C)O[C@H]1C	5534532	JSQBVXWGFJZDAY-ITFPVUFJSA-N	232.279	2.455	30	40	BEEB	biogenic
O/N=C(/Cl)c1ccc(/C(Cl)=N\O)cc1	17421212	UFBYAIYUSCRMGC-MKICQXMISA-N	233.054	2.436	30	40	BEEB	
N#Cc1ccc(CN2CCSCC2)cc1	20257268	NCPXDIHXYICENJ-UHFFFAOYSA-N	218.325	2.107	30	40	BEEB	
CCN(CC)C(N(CC)CC)=[N+](CC)CC	33962721	ZSZGLSAHRNYXPR-UHFFFAOYSA-N	228.404	2.078	30	40	BEEB	
COCCN(CCCC#N)Cc1ccco1	51739052	HISYBLXMBAZIDW-UHFFFAOYSA-N	222.288	2.032	30	40	BEEB	
CCOc1cccc(C(=O)N[C@@H](C#N)CC)c1	69454440	WMOZGBSAJOEOEZ-LLVKDONJSA-N	232.283	2.117	30	40	BEEB	
CSCCOC(=O)c1sccc1C#N	96443032	ZOSFCUGHRZSSBH-UHFFFAOYSA-N	227.310	2.140	30	40	BEEB	
Cc1cc(-n2ncc(C#N)c2N)nc2ccccc12	381379	SCRAJZRNHGXALC-UHFFFAOYSA-N	249.277	2.183	30	40	BEEB	
C[C@H]1C[C@H]1C(=O)Nc1ccc(C#N)cc1	14908498	QTBPTCBJFMNTKA-GZMMTYOYSA-N	200.241	2.153	30	40	BEEB	
C[C@H]1CN(Cc2cc(C#N)ccc2F)C[C@H](C)O1	19509490	OZBCDDASPPFWHK-QWRGUYRKSA-N	248.301	2.307	30	40	BEEB	
C[C@@H]1CCC[C@H](C=O)N1C(=O)OC(C)(C)C	34217799	MEPVKWLQCNICCR-NXEZZACHSA-N	227.304	2.363	30	40	BEEB	
N#Cc1cccc(COC2CCOCC2)c1	40992965	OCYHVSVLFJJYGD-UHFFFAOYSA-N	217.268	2.254	30	40	BEEB	
CN(c1nccnc1C#N)C1CCCCC1	54379086	YISSILNDFAGMBG-UHFFFAOYSA-N	216.288	2.117	30	40	BEEB	
c1ccc(CN/C(=N/C2CC2)N2CCCC2)cc1	72271879	DMBIRCXRDXDAJI-UHFFFAOYSA-N	243.354	2.390	30	40	BEEB	
Cn1cc(C(=O)/C=C/c2cc(C#N)cs2)cn1	78998984	JZMFYWSBRAFAHL-NSCUHMNNSA-N	243.291	2.249	30	40	BEEB	
C#CCN(CC)[C@H](C)c1cccc(O)c1	96455328	NDXQDJPAFBWKDZ-LLVKDONJSA-N	203.285	2.408	30	40	BEEB	
C[C@@]1(C(=O)Nc2ccccc2)C[C@@H]2C[C@@H]1[C@H]1O[C@H]21	101011286	UWUWKISUKZUDCC-QUQNROOTSA-N	243.306	2.439	30	40	BEEB	
CC(C)(C)OC(=O)N1C[C@@H](C=O)CC(F)(F)C1	257900542	HQAKZHMARLSPSG-QMMMGPOBSA-N	249.257	2.078	30	40	BEEB	
CO/N=C(/C)c1sc(=S)n(C)c1C	524734946	MDGKJXPPTAGOAT-UITAMQMPSA-N	216.331	2.495	30	40	BEEB	
CCCCc1ccc(NC(=O)/C=N/O)cc1	4219019	VYMHNPKUEJCKLX-UKTHLTGXSA-N	220.272	2.428	30	40	BEEB	in-vitro
N#Cc1cccc(OCCCCC(=O)O)c1	20474355	QASZYBYQWJDDRF-UHFFFAOYSA-N	219.240	2.192	30	40	BEEB	in-vitro
CC(C)(C)OC(=O)N1CCC[C@@H]1CS	79436987	FSQKKUYXPMRNJF-MRVPVSSYSA-N	217.334	2.316	30	40	BEEB	
CCOCCSc1nnc(C)c(C)c1C#N	97080574	IVIKNVYJUCOZSK-UHFFFAOYSA-N	237.328	2.094	30	40	BEEB	
C#CCCCCC(=O)N[C@@]1(C#N)CCC[C@H]1C	97080671	OTIYTFNARGUBPS-TZMCWYRMSA-N	232.327	2.379	30	40	BEEB	
Cc1cccc(NN=C2C(=O)CCCC2=O)c1	107384481	WYTFCURPZCSQFL-UHFFFAOYSA-N	230.267	2.085	30	40	BEEB	
N#CCSc1nnc(-c2ccccc2F)o1	4987460	FNYBJHWQVMAZGT-UHFFFAOYSA-N	235.243	2.491	30	40	BEEB	
C=CCNC(=O)Cc1ccc(Cl)cc1	5725791	WDWCYVZZLLRBHO-UHFFFAOYSA-N	209.676	2.185	30	40	BEEB	
N#CCc1cc(Cl)c2c(c1)OCCO2	8074972	PLXDXLOOUYKIEJ-UHFFFAOYSA-N	209.632	2.177	30	40	BEEB	in-vitro
CN[C@H](C#N)c1cccc(Br)c1	20176117	SYBQCHLETGVGHF-SECBINFHSA-N	225.089	2.233	30	40	BEEB	
CC[C@@H](Cc1ccc(C#N)cc1)C(=O)O	62711262	VUPWLPLOHSSXOH-NSHDSACASA-N	203.241	2.212	30	40	BEEB	
CCc1cccc(NC(=O)CN(CC)CC#N)c1	68959254	LDSHFGNPFDPZLY-UHFFFAOYSA-N	245.326	2.033	30	40	BEEB	
CC1(C)OB(c2csc(Cl)n2)OC1(C)C	203614201	RVDBHHWFSSZRSA-UHFFFAOYSA-N	245.540	2.096	30	40	BEEB	
C=CC[C@H](CC)NC(=O)NCC1(CC#N)CC1	252480469	CARPYHQEKVPUIO-NSHDSACASA-N	235.331	2.334	30	40	BEEB	
CC(=O)[C@@](C)(CC#N)[C@H](CC=O)CCC#N	1612384	XNQDPBBNUAIOFV-NWDGAFQWSA-N	220.272	2.004	30	40	BEEB	
C=CCCNS(=O)(=O)c1ccc(Cl)cc1	3160684	BWVKBBNGDYIOII-UHFFFAOYSA-N	245.731	2.194	30	40	BEEB	
Cc1[nH]/c(=N\N=C\c2ccccc2O)sc1C	6995643	LPXLFBOVAAFNNT-NTUHNPAUSA-N	247.323	2.333	30	40	BEEB	
CC1=NOC(=O)/C1=C\c1ccc(C)cc1	12410517	YXVQOTXQCWJCNJ-XFFZJAGNSA-N	201.225	2.311	30	40	BEEB	
N#Cc1ccnc2[nH]cc(Br)c12	16678086	FPRVLASCPHZFRN-UHFFFAOYSA-N	222.045	2.197	30	40	BEEB	
N#CC1(C(=O)NCCc2ccccc2)CCCC1	44290634	MAOPWRWVEXALNK-UHFFFAOYSA-N	242.322	2.429	30	40	BEEB	
C[C@@H]1CCCN(C(=O)C2(C#N)CCCC2)C1	44299823	HNWVIKLLZFSTMV-LLVKDONJSA-N	220.316	2.329	30	40	BEEB	
CN1CC[C@@H](CN(C)c2cccc(F)c2C#N)C1	69699392	SQNAOIQELMGJQR-LLVKDONJSA-N	247.317	2.085	30	40	BEEB	
C=C(C)[C@@](C)(CC=O)NC(=O)OC(C)(C)C	72481775	GVLWYYDPDKGZID-GFCCVEGCSA-N	227.304	2.435	30	40	BEEB	
N#Cc1nccn1Cc1ccc(F)cc1F	94939771	XGWBZROGYTZASL-UHFFFAOYSA-N	219.194	2.081	30	40	BEEB	
CC#CCNc1cccc(NC(=O)OC)c1	97034869	HTMQNMINZQKERD-UHFFFAOYSA-N	218.256	2.300	30	40	BEEB	
Nc1cccc2c1/C(=N\O)c1ccccc1-2	104083360	BDSXMGOJLCUTDE-SQFISAMPSA-N	210.236	2.476	30	40	BEEB	
C=C1CC(=O)N(c2ccc(Cl)cc2)C1=O	1756532	QTVOBMUYSKKMBK-UHFFFAOYSA-N	221.643	2.160	30	40	BEEB	
C=CCNCCOc1ccc(Cl)cc1	4568348	QCXCFKFEQLGNHB-UHFFFAOYSA-N	211.692	2.494	30	40	BEEB	
C[C@H](C#N)Sc1nncn1-c1ccccc1F	6129256	SENCQCKFTCQMLU-MRVPVSSYSA-N	248.286	2.411	30	40	BEEB	
Cc1ccc(C)n1-c1cccc(/C(N)=N/O)c1	20096259	COEKKVSFHHVCPX-UHFFFAOYSA-N	229.283	2.189	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Nc1ccccc1OCC	20315420	NJTZIKFNXPLEEG-LLVKDONJSA-N	248.326	2.188	30	40	BEEB	
N#Cc1ccc(Br)c(C=O)c1F	75927026	RTQKYMJFQKPBMB-UHFFFAOYSA-N	228.020	2.272	30	40	BEEB	
COc1ccc(C(=O)CC#N)cc1Cl	84915675	SSPIXLHHCLEBNF-UHFFFAOYSA-N	209.632	2.445	30	40	BEEB	
C[C@H](NC(=O)C1(C#N)CC1)c1ccc(F)cc1	156887348	PKPKSJFQYPRJDP-VIFPVBQESA-N	232.258	2.307	30	40	BEEB	
N#Cc1nn([C@@H]2CCCC[C@H]2O)c2ccccc12	225464112	FWDHIEBPHBBROU-ZIAGYGMSSA-N	241.294	2.384	30	40	BEEB	
C=CCOCCN1Cc2ccccc2C1	2486728	JKBZOAZXKLNTPZ-UHFFFAOYSA-N	203.285	2.205	30	40	BEEB	
C=C1CN=C(NCCc2ccccc2)S1	4207823	NVXRAFJSHYZEFK-UHFFFAOYSA-N	218.325	2.435	30	40	BEEB	
CCOC(=O)[C@@](C)(C#N)[C@H]1C=CCCC1	5082748	TVVDQXHEBRFNAA-JQWIXIFHSA-N	207.273	2.436	30	40	BEEB	
CN(C)/C=C/C(=O)c1ccc(/N=C/N(C)C)cc1	6052045	SARUUKFAZZNXLN-LVICEBGESA-N	245.326	2.166	30	40	BEEB	
O=C1/C(=C/N2CCCCC2)Oc2cc(O)ccc21	11865340	CYTGBJAZMGMLHU-LCYFTJDESA-N	245.278	2.295	30	40	BEEB	
CN/C(S)=N/N=C(\C)c1ccc(F)cc1	11990341	LXQYNMXXWVEYBT-NTUHNPAUSA-N	225.292	2.055	30	40	BEEB	
C[C@H]1CN(Cc2cccc(C#N)c2)C[C@H](C)O1	19425678	MFTGPNZPMGGEKJ-RYUDHWBXSA-N	230.311	2.167	30	40	BEEB	
C=CCNC(=O)C1(c2ccccc2)CC1	23239174	SQCHUPUEJUWSCD-UHFFFAOYSA-N	201.269	2.020	30	40	BEEB	
N#Cc1c(-c2cccc(F)c2)cc[nH]c1=O	41227490	QWBVQBRHJPMBLV-UHFFFAOYSA-N	214.199	2.053	30	40	BEEB	
CC#CCOc1cc(OC)c(C(C)=O)cc1OC	95418424	LRUVAAFGVOBDAG-UHFFFAOYSA-N	248.278	2.309	30	40	BEEB	
C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1ccc(C)o1	96055800	QJAHKOLKGLQAIF-LSDHHAIUSA-N	246.354	2.423	30	40	BEEB	
O=C1C(Cl)=C(Cl)C(=O)[C@H]2CC=CC[C@H]12	104190918	PLDBBYXWWYYNNQ-WDSKDSINSA-N	231.078	2.410	30	40	BEEB	
c1ccc(CN2CCC[C@@H]2[C@H]2CO2)cc1	242498450	HFUJCVASVOYEHA-CHWSQXEVSA-N	203.285	2.050	30	40	BEEB	
C=C1Oc2nc3ccccc3c(=O)n2C1(C)C	1620236	BXDYAFLJWZIBEQ-UHFFFAOYSA-N	228.251	2.038	30	40	BEEB	
CCCCOC(=O)[C@H]1O[C@@H]1c1ccccc1	1734110	XERWUWMCTGEKCR-NEPJUHHUSA-N	220.268	2.470	30	40	BEEB	
N#Cc1nc(/N=N/c2ccccc2)[nH]c1O	5614811	QJEMLMZIGQTOAG-CCEZHUSRSA-N	213.200	2.402	30	40	BEEB	
Cc1cccc[n+]1N/C(O)=N/c1ccccc1	11561099	WDKPBRFJCIIMFW-UHFFFAOYSA-O	228.275	2.072	30	40	BEEB	
Cc1cc2cc(C#N)c(NCCN)nc2cc1C	12644860	KWRZJYFLQFVQKY-UHFFFAOYSA-N	240.310	2.094	30	40	BEEB	
Cc1[nH]c2ccccc2c1C(=O)OCC#N	16295783	VCIRVJUVZQAFHQ-UHFFFAOYSA-N	214.224	2.157	30	40	BEEB	
COC(=O)C#Cc1ccc(C)c(Cl)c1	70835197	XNTMDAUUOIHDKF-UHFFFAOYSA-N	208.644	2.173	30	40	BEEB	
Cc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)o1	408751266	YPLALRIIEFXUNE-QPEQYQDCSA-N	246.226	2.337	30	40	BEEB	
Cc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2	8829115	ATTBSDWTWVOOIF-UHFFFAOYSA-N	234.324	2.123	30	40	BEEB	
C[C@H](Nc1ncccc1C#N)[C@@H](C)n1cccn1	72269693	FZMCAOYPQVRYBN-WDEREUQCSA-N	241.298	2.211	30	40	BEEB	
C=CCOc1cc(C)sc1C(=O)OC	96510892	JAGDKNAPLHBCOY-UHFFFAOYSA-N	212.270	2.408	30	40	BEEB	
CC[C@@H](C)NC=C1C(=O)CC(C)(C)CC1=O	100244282	ORRJDBSTNQQIAI-SECBINFHSA-N	223.316	2.217	30	40	BEEB	
O=C1C=C/C(=N/c2ccc(Cl)cc2)O1	100487185	DOABKVLPQKLQAZ-XFXZXTDPSA-N	207.616	2.483	30	40	BEEB	
C=CCc1cc(/C=N/O)cc(OC)c1OC	409066580	BYLXTDHJRBBEPO-MDWZMJQESA-N	221.256	2.240	30	40	BEEB	
CC(=O)C[n+]1ccccc1Oc1ccccc1	1578691	LCWLHJXWKIBLIS-UHFFFAOYSA-N	228.271	2.355	30	40	BEEB	
C[C@H](Sc1nc2c(cc1C#N)CCC2)C(=O)O	4451121	LSHLXUATXFAKOS-ZETCQYMHSA-N	248.307	2.007	30	40	BEEB	
C=CCNC1=NC(=O)/C(=C/c2ccccc2)S1	4811780	LVUSIKAEQJCVLL-LUAWRHEFSA-N	244.319	2.433	30	40	BEEB	
C/N=C1/S/C(=N\c2ccc(N(C)C)cc2)N1C	104281896	KWDHPBLNQJZMDU-KPGXXQICSA-N	248.355	2.405	30	40	BEEB	
C[C@H](Oc1ccc(F)cc1)C(=O)/C=C\N(C)C	29764007	SIJZGDNPBRHVBR-QROTZFDESA-N	237.274	2.237	30	40	BEEB	
CCc1c(C)sc(NC(C)=O)c1C#N	2737357	HACQTRDKWFWKGP-UHFFFAOYSA-N	208.286	2.449	30	40	BEEB	
Clc1ccc(N/N=C2\C[C@@H]3C=CC[C@@H]23)nn1	20757209	HFJKBFWOQXIDER-FAQBKWHKSA-N	234.690	2.494	30	40	BEEB	
CC(=O)Nc1cc(C#N)ccc1OC(C)C	48944841	XAFMQKCQJLAKQG-UHFFFAOYSA-N	218.256	2.304	30	40	BEEB	
N#Cc1ccccc1Cn1nnc2ccccc21	6652667	WJIYFSUAKOGZBJ-UHFFFAOYSA-N	234.262	2.351	30	40	BEEB	
C[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)CCC(C)(C)C	84686941	SRRQCAASHVZSJV-RKDXNWHRSA-N	247.360	2.365	30	40	BEEB	
Cc1ccc(/C=C/C(=O)CCC(=O)O)cc1	165532	NEAWYNDZYLARBH-VOTSOKGWSA-N	218.252	2.442	30	40	BEEB	
CN(CCCCC(=O)/C=N/O)Cc1ccccc1	1820193	JRHGCOJEYPIXNR-RVDMUPIBSA-N	248.326	2.318	30	40	BEEB	
C=C1CCCN(C(=O)Cc2c(C)noc2C)C1	618254344	ZDFXDYKIJNMOBH-UHFFFAOYSA-N	234.299	2.013	30	40	BEEB	
CCO/C=N/c1ccccc1C(=O)OC	2574904	GWBUWKDRTPJROK-XYOKQWHBSA-N	207.229	2.170	30	40	BEEB	
Cc1csc(CCNc2ncccc2C#N)n1	40071566	OKOZVZDZDCFADG-UHFFFAOYSA-N	244.323	2.373	30	40	BEEB	
COc1ccc2oc(C(=O)OCC#N)c(C)c2c1	3359874	JJOIZDHKLUQZQC-UHFFFAOYSA-N	245.234	2.430	30	40	BEEB	
CC(=O)c1cc2c(N)c(C#N)sc2nc1C	6527082	KLKDEYHENZHUEY-UHFFFAOYSA-N	231.280	2.261	30	40	BEEB	
O/N=C1C(=C\c2ccco2)\N2CCC\1CC2	13756493	GDVIGVSHAWGESR-PMESKEJUSA-N	218.256	2.176	30	40	BEEB	
CCN(CC)C(=O)c1cccc(C#N)c1	19506536	KWJZXZVYDFJMLC-UHFFFAOYSA-N	202.257	2.040	30	40	BEEB	
CC[C@@H](C#N)OC(=O)Cc1cccs1	95964551	QRRLNUYAMJXKDQ-QMMMGPOBSA-N	209.270	2.136	30	40	BEEB	
C=C(C)CN(Cc1ccccc1)[C@H](C)CO	96441567	MYHYQOWBBYZIDE-CYBMUJFWSA-N	219.328	2.446	30	40	BEEB	
C=CC[C@H](C)NC(=O)N[C@@H](C)C1CCOCC1	97015994	ZSMBTAVDVHNWFM-QWRGUYRKSA-N	240.347	2.065	30	40	BEEB	
CCCCCCC[C@@H](O)CCC(=O)NC	205423351	ZUIQVNZALRFPGZ-LLVKDONJSA-N	215.337	2.234	30	40	BEEB	
CCN(CC)c1ccc(NC)cc1C#N	226280128	OQJVUGFPTFEDHH-UHFFFAOYSA-N	203.289	2.446	30	40	BEEB	
O=C1C=C2c3ccccc3C[C@H](C(=O)O)[C@@H]2CC1	1589403	GVJYVJPGGDBGQU-OCCSQVGLSA-N	242.274	2.306	30	40	BEEB	
N[C@H]1[C@H]2CCC[C@@H]1[C@]13CCCC[C@@]1(C2)O3	4026585	KIMRBDOUXSWHTI-PJSNJIKXSA-N	207.317	2.216	30	40	BEEB	
CC(=O)c1c(C)[nH]c(C(=O)OCCCC#N)c1C	9883537	MKWJKIYSIXHPDU-UHFFFAOYSA-N	248.282	2.295	30	40	BEEB	
CC1(C)CN(Cc2ccc(C#N)cc2F)CCO1	30196541	OVTDCMMOUYFNEB-UHFFFAOYSA-N	248.301	2.308	30	40	BEEB	
N#Cc1ccc(NCc2cn3ccccc3n2)nc1	40024846	BOFXHNYNDSXKSE-UHFFFAOYSA-N	249.277	2.213	30	40	BEEB	
Cc1cccc(C(=O)N[C@@H](C#N)C2CC2)c1C	70987893	YNYSAAUVLRMFTP-ZDUSSCGKSA-N	228.295	2.335	30	40	BEEB	
C#CCn1c(=O)ccc2cc(Cl)ccc21	77008049	CWJCAUZUQGIDCS-UHFFFAOYSA-N	217.655	2.288	30	40	BEEB	
COC(=O)c1ccc(OCCCC#N)cc1	87555407	XMZXWZWAYIVLCP-UHFFFAOYSA-N	219.240	2.156	30	40	BEEB	
C=CCNc1ccc(C(=O)NCCC)cc1N	225408840	WRAIICXPILHNQJ-UHFFFAOYSA-N	233.315	2.007	30	40	BEEB	
CCOP(=O)(OCC)[C@H](C=O)CC	2440825	ONMKQITYYSLIOI-QMMMGPOBSA-N	208.194	2.230	30	40	BEEB	
C[C@H]1NOC(=O)[C@H]1/N=N/c1ccccc1Cl	73242749	CLSANRCUPZHXGH-PFDFUCPSSA-N	239.662	2.242	30	40	BEEB	
C[C@H](CO)SCc1ccc(C#N)cc1	79087540	NOIVTUXULJNWSQ-SECBINFHSA-N	207.298	2.172	30	40	BEEB	
Cc1noc(C)c1N(C)CCCCC#N	84025497	YCYVSBZRJZOQSL-UHFFFAOYSA-N	207.277	2.422	30	40	BEEB	
CCCOc1c(C#N)cc(OC)cc1[N+](=O)[O-]	225289317	IQAQNPTUTZIJLG-UHFFFAOYSA-N	236.227	2.264	30	40	BEEB	
N#Cc1cnn2c1N[C@H](C(F)F)C[C@@H]2C(F)F	2784644	DCJPMFYUDGOUJT-NTSWFWBYSA-N	248.183	2.010	30	40	BEEB	
OCC(F)(F)[C@H](F)C(F)(F)C(F)(F)Cl	4334598	ADUBAWNWJNFSEQ-REOHCLBHSA-N	248.525	2.419	30	40	BEEB	
O=CCc1ccc(Br)cc1F	20357642	TWXNJGUUUBGKBO-UHFFFAOYSA-N	217.037	2.330	30	40	BEEB	
Cc1nn(C)c(C)c1[C@H]1CCCN1CCCC#N	72253560	JHHHYCXKMYNEDE-CYBMUJFWSA-N	246.358	2.478	30	40	BEEB	
C=C[C@]1(C)CC(=O)N1C(=O)OC(C)(C)C	72481912	BAWYONDNTDZFJI-LLVKDONJSA-N	211.261	2.099	30	40	BEEB	
C=C(Cl)CN1CCCC[C@@H]1[C@@H](O)CC	76325387	SEAKPTHNCAOOEA-MNOVXSKESA-N	217.740	2.364	30	40	BEEB	
C[C@H]1CCCN(C(=O)C2(C#N)CCC2)CC1	83795324	LNOSRHZKDDPGRE-NSHDSACASA-N	220.316	2.329	30	40	BEEB	
CCOc1ccc(COC[C@H]2CO2)cc1	95096142	KWRCWVQVTLGSIZ-LBPRGKRZSA-N	208.257	2.001	30	40	BEEB	
CC#CCCCOC(=O)c1cccnc1	95426615	NOGOFGXHUBUFIR-UHFFFAOYSA-N	203.241	2.042	30	40	BEEB	
COc1ccc(C#CC2CC2)cc1OC	95631943	GHZLSMVGMCQELG-UHFFFAOYSA-N	202.253	2.465	30	40	BEEB	
COC(=O)CCCOc1ccc(C#N)c(C)c1	277401925	CUISDRQEMWGSEU-UHFFFAOYSA-N	233.267	2.199	30	40	BEEB	
N#Cc1cc(Br)cnc1OC(F)F	307183370	XPXPFLYVHFOUMM-UHFFFAOYSA-N	249.014	2.317	30	40	BEEB	
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C]3CCCN3)O[C@@H]1C2	1560408795	VVCWVBZJBKVIOT-DYNIEEOBSA-N	248.155	2.169	30	40	BEEB	
Cc1cc(C)c(C=C2C(=O)CCCC2=O)[nH]1	111404	PVLRNJJPSDCUPI-UHFFFAOYSA-N	217.268	2.337	30	40	BEEB	
O/N=C/c1cc(F)ccc1Br	2512343	SOXOEIXMKVKWQH-ONNFQVAWSA-N	218.025	2.396	30	40	BEEB	
Cc1ccc(/C=N\Nc2nccs2)o1	4482796	JZTVWTDPGATYFE-WDZFZDKYSA-N	207.258	2.491	30	40	BEEB	
CNC(=S)N/N=C/c1cc(C)ccc1Cl	5541907	FUJDKROVMUNUQC-AWNIVKPZSA-N	241.747	2.076	30	40	BEEB	
O=C[C@H]1C=C2C=CC=CC(=C[C@H](C=O)C1)C2	11539370	TXHQJSIBXSXOEO-KBPBESRZSA-N	214.264	2.389	30	40	BEEB	biogenic
C=CC[C@H](C#Cc1ccccc1)N1CCOCC1	19805241	KDRAQSNCXIUFGZ-MRXNPFEDSA-N	241.334	2.315	30	40	BEEB	
CC(C)=NN(C)C(=S)NCc1ccccc1	39212597	QXIFSIMGEWPQAG-UHFFFAOYSA-N	235.356	2.389	30	40	BEEB	
CC#CCSc1nnc(C)n1CCC	89707425	VJPPWVGZGRPLET-UHFFFAOYSA-N	209.318	2.112	30	40	BEEB	
C[C@@H]1C[C@@H]2O[C@H]2CN1Cc1ccccc1	196232259	IUFYWRRPHWWKRY-WXHSDQCUSA-N	203.285	2.048	30	40	BEEB	
CCCCc1nn(CCC)c(N)c1C#N	225830414	IWHWBZKXBYLWSR-UHFFFAOYSA-N	206.293	2.090	30	40	BEEB	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)O[C@]13CC=C(C)[C@H]23	256603000	UVJYAKBJSGRTHA-FPVZYODXSA-N	246.306	2.372	30	40	BEEB	biogenic,in-vitro
N#Cc1cnccc1Nc1ccc(O)cc1	260580522	XAJKZMLBFOGPAA-UHFFFAOYSA-N	211.224	2.402	30	40	BEEB	
N#Cc1cncc(Oc2ccccc2C(=O)O)c1	685937588	KTLLWHOPTHKDRQ-UHFFFAOYSA-N	240.218	2.444	30	40	BEEB	
O=C(O)c1cccc(N/N=C/c2ccncc2)c1	3909626	FSVUUSKWDKROFT-OQLLNIDSSA-N	241.250	2.226	30	40	BEEB	
N#CCCn1cnc(-c2ccc([N+](=O)[O-])cc2)c1	4730127	WAJCOQMSXUUFFR-UHFFFAOYSA-N	242.238	2.372	30	40	BEEB	
N#CCCSc1nncn1-c1ccccc1	10037749	UTYYOKZAETWXBY-UHFFFAOYSA-N	230.296	2.273	30	40	BEEB	
CCOc1ccc(NCC#N)cc1OCC	20047294	VJIGQUICDUUMKA-UHFFFAOYSA-N	220.272	2.419	30	40	BEEB	
N#Cc1cccnc1Oc1ccc(N)cc1	20281518	CGFAIGKJTUSESM-UHFFFAOYSA-N	211.224	2.328	30	40	BEEB	in-vitro
COC(=O)c1cccnc1-c1cccc(C#N)c1	34559342	MOHNVBZYRNYGJX-UHFFFAOYSA-N	238.246	2.407	30	40	BEEB	
N#Cc1cccc(OCc2ccoc2C(=O)O)c1	36926476	VDDBJFOSFGMLPO-UHFFFAOYSA-N	243.218	2.428	30	40	BEEB	in-vitro
COC[C@@H](C)Nc1cccc(F)c1C#N	48371948	MHOHWTPVUGKHMT-MRVPVSSYSA-N	208.236	2.144	30	40	BEEB	
N#CC1(NC(=O)CC2=CCCCC2)CC1	71915495	DBGPOQVEAQOMRL-UHFFFAOYSA-N	204.273	2.049	30	40	BEEB	
CCC(=O)OCC#Cc1ccc(C)c(F)c1	95633709	LZTUFINXTBVFOL-UHFFFAOYSA-N	220.243	2.439	30	40	BEEB	
N#Cc1ccc(N[C@@H]2CCC[C@H]3OCC[C@H]23)nc1	98020225	OKNXPVZRXXOSOQ-JHJVBQTASA-N	243.310	2.323	30	40	BEEB	
COc1ccc2c(c1)[C@@]1(C)CC[C@H](O2)[C@@]12CO2	102960308	YARPTZLUZXARAZ-MJBXVCDLSA-N	232.279	2.277	30	40	BEEB	
O=C1C=CC(=O)[C@@H]2[C@H]3C[C@@H](C4=C3[C@@H]3CC[C@H]4C3)[C@@H]12	104292358	VXFNOXTVNSOZTN-LHTKUQIJSA-N	240.302	2.303	30	40	BEEB	
CC(C)[C@@H]1Cc2c(sc(N)c2C#N)CO1	206914	DQYZAHPOSRPSGT-VIFPVBQESA-N	222.313	2.299	30	40	BEEB	
C#CC[N+]1(CC#Cc2ccccc2)CCCC1	2273569	BAPVFWDHAXAWCD-UHFFFAOYSA-N	224.327	2.282	30	40	BEEB	
O=C(O)c1ccc(/C=N\N=C\c2ccco2)cc1	5030349	JBSXGDWEDYXFMP-DJJIWSAGSA-N	242.234	2.431	30	40	BEEB	
N=C(S)N/N=C/c1ccc(C(F)(F)F)cc1	8830416	UBFGBNPTIDPPMR-LHHJGKSTSA-N	247.245	2.493	30	40	BEEB	
N#Cc1cccc(NC(=O)CCn2cccc2)c1	21016533	NEQGWGSNTHUCBR-UHFFFAOYSA-N	239.278	2.389	30	40	BEEB	
N#Cc1ccc(N[C@@H]2CCC[C@@H]2C(=O)O)cc1	84020457	PXCUWMPJAMCYFL-NWDGAFQWSA-N	230.267	2.223	30	40	BEEB	
C=CC[C@@H](N)c1cncc(Br)c1	84191795	CKLTYCMCMALIJP-SECBINFHSA-N	227.105	2.420	30	40	BEEB	
C=C(Cl)CN1CC[C@@H](Cc2cnn(C)c2)C1	96447069	AFVUPVUAGYJLBA-NSHDSACASA-N	239.750	2.037	30	40	BEEB	
O=C(/C=C/Nc1nccs1)C(F)(F)Cl	100405090	DKODNMFESUOUME-OWOJBTEDSA-N	238.646	2.469	30	40	BEEB	
Nc1cc2c(cc1N)-c1ccccc1/C2=N\O	104106995	XXYIXDPDLZLULD-DTQAZKPQSA-N	225.251	2.058	30	40	BEEB	
Cc1cc(C#N)c(C)n1Cc1cccnc1	223700043	LULYJAJNFNSJFZ-UHFFFAOYSA-N	211.268	2.420	30	40	BEEB	
CN(C)Cc1c(C#N)c2ccccc2n1C	54887	CBZMWXVPTLIGBX-UHFFFAOYSA-N	213.284	2.112	30	40	BEEB	
CS/C(N)=N/N=C\C=C\c1ccccc1	5919068	IGIORGJKKKUEJA-GKPGWJKISA-N	219.313	2.363	30	40	BEEB	
C=CCNC(=S)Nc1ccc(Cl)cn1	6262048	QBEQADIVPKNLBC-UHFFFAOYSA-N	227.720	2.207	30	40	BEEB	
N#Cc1ccc(Cn2cccc2C=O)cc1	33508932	PKSWIJFSHJWYDA-UHFFFAOYSA-N	210.236	2.221	30	40	BEEB	
CCOC(=O)[C@](C)(C#N)Cc1ccccc1	57498260	REKQIBZXKNXEAX-ZDUSSCGKSA-N	217.268	2.322	30	40	BEEB	in-vitro
C#CCn1ccc2cc(C(=O)OC)ccc21	68603398	MEKKMBFNHXDPBT-UHFFFAOYSA-N	213.236	2.061	30	40	BEEB	
CCc1ccc(CCN(C)CC#N)cc1	71909005	ROOBDLOIPXAYSO-UHFFFAOYSA-N	202.301	2.247	30	40	BEEB	
COc1nc(C)c(Br)cc1C#N	82293685	IWJZPWKNDAUYIO-UHFFFAOYSA-N	227.061	2.033	30	40	BEEB	in-vitro
CC[C@@H](C)N/C(=N/C)NCCCCSC	88987694	OQBFCCYJOZSOPI-SNVBAGLBSA-N	231.409	2.093	30	40	BEEB	
C#Cc1sc(N(C)C)nc1C(F)(F)F	218731756	YBDWXBTUCAAFKD-UHFFFAOYSA-N	220.219	2.209	30	40	BEEB	
CC[C@H](C)[C@](C)(O)CN[C@@H]1CCC[C@@H](C#N)C1	252480077	BUERJAFMGPFVPK-REWJHTLYSA-N	238.375	2.455	30	40	BEEB	
CC1(C)OB([C@@H]2CCCNCC2)OC1(C)C	1554713957	RBIKPGOAWKKCJA-SNVBAGLBSA-N	225.141	2.222	30	40	BEEB	
C=CCOC(=O)CCCCCC(=O)OCC=C	1684094	SQBBIIARQXLCHP-UHFFFAOYSA-N	240.299	2.395	30	40	BEEB	
CC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O	1722843	ZBWPOKNIKGLQBA-UHFFFAOYSA-N	225.458	2.340	30	40	BEEB	
C[C@H]1CN(Cc2cc(C#N)ccc2F)[C@@H](C)CO1	27647158	FYKRSLAGOGRQME-QWRGUYRKSA-N	248.301	2.307	30	40	BEEB	
N#CCOc1ccnc2c(F)ccc(F)c12	64875183	ZGDNPTSVTJYUKQ-UHFFFAOYSA-N	220.178	2.415	30	40	BEEB	
COc1cc(OC)c2c(C#N)c[nH]c2c1	82592164	NNSZHJRCOJRXSR-UHFFFAOYSA-N	202.213	2.057	30	40	BEEB	
N#Cc1ccc(C(=O)OC2(C3CC3)CC2)nc1	83770451	YQNNNUZBKSKIME-UHFFFAOYSA-N	228.251	2.053	30	40	BEEB	
C=CCC[C@@H](C)NCC1CCN(C)CC1	97375065	HAUJKUFGUNCKTI-GFCCVEGCSA-N	210.365	2.273	30	40	BEEB	
C=CC[C@H](CO)Nc1ccc(C(F)(F)F)cn1	273353858	VNHDPPRTHXILDM-SECBINFHSA-N	246.232	2.449	30	40	BEEB	
CC(/C=C/c1ccc2c(c1)OCO2)=N\O	5282633	ZBIJFOJLVHXYIY-NQPRBDNZSA-N	205.213	2.279	30	40	BEEB	
CCCOc1ccc(/C=N/O)cc1OC	11953224	DBOQZEDKACZVMY-XYOKQWHBSA-N	209.245	2.292	30	40	BEEB	in-vitro
N#Cc1ccc(/C(=N/N)c2ccccc2)cc1	17060714	QMXKWJJHGMVDST-SAPNQHFASA-N	221.263	2.269	30	40	BEEB	
CCc1ccc([C@@]2(C)O[C@@H]2C(=O)OC)cc1	59442523	WFHMMHPLSNLQBX-DGCLKSJQSA-N	220.268	2.036	30	40	BEEB	
COc1ccccc1CC1CCN(CC#N)CC1	69492699	BQVGLAOKEWQXRY-UHFFFAOYSA-N	244.338	2.473	30	40	BEEB	
CO[C@@H]1C[C@H](Nc2cccnc2C#N)C1(C)C	234879118	YRFPBUMJCMKUNV-NWDGAFQWSA-N	231.299	2.179	30	40	BEEB	
CC[N+](C)(CC)CC(=O)c1ccccc1	1699464	JRCRUTUDDIIHCQ-UHFFFAOYSA-N	206.309	2.356	30	40	BEEB	
N#Cc1cccnc1NOCc1ccccc1	67948707	OCSNYRNCQWRSGP-UHFFFAOYSA-N	225.251	2.497	30	40	BEEB	
C[C@H](NC(=O)c1ccc(C#N)cc1)C1CC1	18207604	WBRBEJKBNYUVEQ-VIFPVBQESA-N	214.268	2.087	30	40	BEEB	
CC[C@H](C)NC(=O)Nc1cccc(C#N)c1	32862239	IDCXQEWNMJGKOP-VIFPVBQESA-N	217.272	2.478	30	40	BEEB	
CC1=C[C@H]2C=C[C@@H]3[C@@H]2[C@@H]1C(C#N)(C#N)C3(C#N)C#N	45070595	UQDCLDXBLHRLJM-FDYHWXHSSA-N	246.273	2.062	30	40	BEEB	
C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@]3(C)C(=O)C=C[C@@]213	5080596	DAGAGXCQQYCLAE-WAXMYWBHSA-N	246.306	2.109	30	40	BEEB	
CC(C)=NNc1ncnc2ccccc12	79678	FFVRHIVOVOZWJO-UHFFFAOYSA-N	200.245	2.438	30	40	BEEB	
CSc1nc(-c2ccc[n+](C)c2)ccc1C#N	507640	PCKYHDDEMFDQAO-UHFFFAOYSA-N	242.327	2.167	30	40	BEEB	
CCOC(=O)[C@@](C)(C#N)[C@@H]1C=CCCC1	1716608	TVVDQXHEBRFNAA-PWSUYJOCSA-N	207.273	2.436	30	40	BEEB	
CCNC(=S)N/N=C1/CCCC[C@H]1C	34718050	QTGCODYOHFVFMZ-BNAPCTMISA-N	213.350	2.037	30	40	BEEB	
N#Cc1cnc2c(Br)c[nH]c2c1	44712925	JNZUYPKWULTNHE-UHFFFAOYSA-N	222.045	2.197	30	40	BEEB	in-vitro
CN(CCC#N)C(=O)c1cc2ccccc2n1C	63963125	AMVJTJUJXMEQJS-UHFFFAOYSA-N	241.294	2.164	30	40	BEEB	
C/C(Cl)=N\OC(=O)NCc1ccco1	100091953	GJKHOEQFGJSVCL-IZZDOVSWSA-N	216.624	2.078	30	40	BEEB	
CCO/N=C(\C)C1C(=O)c2ccccc2C1=O	102296505	ZTPACLWZROWLIL-RIYZIHGNSA-N	231.251	2.094	30	40	BEEB	
CC1(C)C[C@H](Oc2cnccc2C#N)C[C@H](N)C1	694575567	HUFBKPPHHVGDEE-NWDGAFQWSA-N	245.326	2.238	30	40	BEEB	
CCOC=CC(=O)C(Cl)(Cl)Cl	1857793025	VKNLVLNOHCTKII-UHFFFAOYSA-N	217.479	2.476	30	40	BEEB	
COc1ccccc1/C=C/C(=O)[C@]1(C)O[C@H]1C	487660	JSQBVXWGFJZDAY-RYBJYLDISA-N	232.279	2.455	30	40	BEEB	biogenic
Cc1cccc(-c2ccc(C#N)c(=O)[nH]2)c1	16349848	ZRJBUXQMNJKDBC-UHFFFAOYSA-N	210.236	2.222	30	40	BEEB	
C=C(C)CN(CC)C(=O)Cc1cccc(O)c1	42417959	UBMLQTLRAJXWIA-UHFFFAOYSA-N	233.311	2.359	30	40	BEEB	
C=CCN(C)Cc1ccc(OC)c(F)c1	48343582	FASVFXYGQDEWGT-UHFFFAOYSA-N	209.264	2.452	30	40	BEEB	
C#CCN(C)[C@H](C)c1ccccc1OC	51879582	FLMGALROPFEEKB-LLVKDONJSA-N	203.285	2.321	30	40	BEEB	
C=C(C)CN(C)Cc1cc(C(=O)OC)c(C)o1	53442701	RPGYTAICPBVMFX-UHFFFAOYSA-N	237.299	2.383	30	40	BEEB	
C=CCNC(=O)N1CC[C@H](Cc2ccccc2)C1	76066188	IVZUQDKEVSUUJL-CQSZACIVSA-N	244.338	2.447	30	40	BEEB	
CC(C)(O)C#Cc1cc(F)c(F)c(F)c1	95632722	FATSUROKEGFTEZ-UHFFFAOYSA-N	214.186	2.226	30	40	BEEB	
N#CCCc1cccc2c1OC(F)(F)O2	96171553	WLAXLZYSVPKVBT-UHFFFAOYSA-N	211.167	2.464	30	40	BEEB	
C=C(C)COc1nn(C)c2ccc(N)cc12	225770971	BPAXWYMSRTURKK-UHFFFAOYSA-N	217.272	2.110	30	40	BEEB	
Cc1c(-c2csc(C#N)n2)sc2ncnn12	1398228	AXOFODNSFZLFRF-UHFFFAOYSA-N	247.308	2.094	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@H](C)[C@H]1CCC(=O)[C@]21C	6495090	HPJYKMSFRBJOSW-OQQVETGBSA-N	248.322	2.500	30	40	BEEB	
C=CCn1cnnc1SCCCCC#N	8231620	MNZBCLKDBCLANF-UHFFFAOYSA-N	222.317	2.250	30	40	BEEB	
N#Cc1ccccc1-c1ccc(/C=C/C(N)=O)o1	22124245	HLBSGXJJIRMMGW-SOFGYWHQSA-N	238.246	2.317	30	40	BEEB	
COc1ccc(CC#N)cc1OC(F)F	36379645	VQMDIAMWGYBMMD-UHFFFAOYSA-N	213.183	2.363	30	40	BEEB	in-vitro
Cc1ccc(Oc2ccc(C#N)cn2)cn1	49099810	CULDVFWVDXUCGY-UHFFFAOYSA-N	211.224	2.449	30	40	BEEB	
C=CCNc1cc(C)oc(=O)c1C(=O)CC	100182469	HPKMPFGGMQVIGG-UHFFFAOYSA-N	221.256	2.139	30	40	BEEB	
N#C[C@@H]1CNC[C@H]1c1cccc(Cl)c1	210855437	OGEUGMIXYQUWHI-KOLCDFICSA-N	206.676	2.167	30	40	BEEB	
N#Cc1ccc(C(=O)N2[C@H]3C=CC[C@H]2CC3)cc1	211134317	ILATVRUGQMCPAH-KBPBESRZSA-N	238.290	2.491	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(C)nn1C	620312859	OYFLJTOHWSHWIO-TXEJJXNPSA-N	245.326	2.052	30	40	BEEB	
CCOc1cc(C=O)cc(Cl)c1OCC#N	2767121	CGLITUVYIQRGJR-UHFFFAOYSA-N	239.658	2.454	30	40	BEEB	
N#Cc1cc(C(=O)Cc2ccccc2)c[nH]1	3128157	NASUFSLEJBVBMM-UHFFFAOYSA-N	210.236	2.312	30	40	BEEB	
CNc1oc(COc2ccccc2)nc1C#N	4333088	FEZRPILHVPLOMW-UHFFFAOYSA-N	229.239	2.167	30	40	BEEB	
N#Cc1ccc(C(=O)Nc2ccncc2)cc1	12488301	ILNVVIJGPYGPJG-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
C[C@@H]1C[C@@H](C)CN(c2ccc(C#N)cn2)C1	19436433	KVHDSAGEOQSTDD-GHMZBOCLSA-N	215.300	2.436	30	40	BEEB	
CC1(C)Cc2cccc(OC[C@H]3CO3)c2O1	22170435	GZBGWGUQAIPVIP-SNVBAGLBSA-N	220.268	2.178	30	40	BEEB	
Cc1ccccc1[C@@H](C)NC(=O)CSCC#N	40513023	IPERNDNKWCTSHE-LLVKDONJSA-N	248.351	2.429	30	40	BEEB	
Cc1nc(Cl)cc(NC[C@H](C)C#N)n1	80757378	WIGFVAFFBMNSDA-ZCFIWIBFSA-N	210.668	2.010	30	40	BEEB	
C=CC[C@@H](O)c1ccc(OC)cc1OC	84194184	AXSPULLULSPZCJ-LLVKDONJSA-N	208.257	2.313	30	40	BEEB	
CCC[C@]1(c2ccccc2)O[C@H]1C(=O)OC	84324075	MMLHUQFNQPGRSM-WCQYABFASA-N	220.268	2.254	30	40	BEEB	
CC(C)c1noc(OCCCCC#N)n1	89893685	ICIGGRMEDPBVJA-UHFFFAOYSA-N	209.249	2.266	30	40	BEEB	
N#Cc1cncc(Oc2ccc(C(=O)O)cc2)c1	685937836	VPZUNSYFOLPSHM-UHFFFAOYSA-N	240.218	2.444	30	40	BEEB	
C#CCNC(=O)N[C@@H](c1ccccc1)C(C)C	9977489	RKSCXNMLCKFFNQ-CYBMUJFWSA-N	230.311	2.316	30	40	BEEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/O)C/C2=N\O	13405737	IPZDCUXXBJKESD-PSCJAXPXSA-N	210.277	2.493	30	40	BEEB	
N#Cc1cccc(NC(=O)CC(F)(F)F)c1	19476710	MJBVUODWAPJQIO-UHFFFAOYSA-N	228.173	2.449	30	40	BEEB	
C[C@@H]1C[C@H](C(F)(F)Cl)n2ncc(C#N)c2N1	20616879	BCKPVACWWMEOIE-IYSWYEEDSA-N	246.648	2.332	30	40	BEEB	
N#Cc1ccc(NCc2ccco2)c(N)c1	35674289	FNUNRHWWSZCZSK-UHFFFAOYSA-N	213.240	2.346	30	40	BEEB	
CC/N=C(\NCC)NCc1ccc(C)cc1C	66243589	OINPEBKKRBXBEH-UHFFFAOYSA-N	233.359	2.378	30	40	BEEB	
C/N=C(/NCC1(c2ccccc2)CC1)NC1CC1	72270951	BXCYXZBFMQCZIO-UHFFFAOYSA-N	243.354	2.046	30	40	BEEB	
C#C[C@H](OC(=O)c1sc(C)nc1C)C1CC1	97032396	PCLAEYIGTLBNBW-JTQLQIEISA-N	235.308	2.329	30	40	BEEB	
CCCCCCCNCCC(=O)NCC	100016232	QFIGVBPBCKAYSQ-UHFFFAOYSA-N	214.353	2.073	30	40	BEEB	
C=CCSc1nc(N)c(C#N)c(CCC)n1	225891875	CVCFTUZUFICLHA-UHFFFAOYSA-N	234.328	2.161	30	40	BEEB	
O=C1[C@H]2CCC[C@@H]1C[C@@]13CCCC[C@@]21O3	2131452	DCWMFQNNBBMQRZ-VCDKRKBESA-N	206.285	2.457	30	40	BEEB	
COc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1	12868788	IXMDQXTZJMCXGI-FPYGCLRLSA-N	242.278	2.325	30	40	BEEB	
ON/C(=N\N=C/c1ccccc1)c1ccccc1	17426097	HLMFBJYRHDIWFZ-PTNGSMBKSA-N	239.278	2.446	30	40	BEEB	
C[C@H]1CN(Cc2cc(C#N)ccc2F)C[C@@H](C)O1	19509488	OZBCDDASPPFWHK-PHIMTYICSA-N	248.301	2.307	30	40	BEEB	
COC(=O)[C@]1(C)O[C@]1(C)c1ccccc1F	85657966	QQDBBXUFSQHKAC-NEPJUHHUSA-N	224.231	2.003	30	40	BEEB	
CCn1cc(Nc2snc(C)c2C#N)cn1	86254603	ZGTJYWNMZWBHNO-UHFFFAOYSA-N	233.300	2.283	30	40	BEEB	
Cc1ccc(S(=O)(=O)OC2CC(F)C2)cc1	95643046	HOUHSGZMRPVHPZ-UHFFFAOYSA-N	244.287	2.201	30	40	BEEB	in-vitro
CN(C)/C=C\C(=O)c1ccc(-n2ccnc2)cc1	100255686	FXWWXRGTJRQUCF-CLFYSBASSA-N	241.294	2.130	30	40	BEEB	
CCC(=O)N1C[C@@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C#N)C3	100983276	GTKXOPMFZQYPRI-VZZFWQQMSA-N	232.327	2.327	30	40	BEEB	
CC(C)[C@@H](C/N=C(\N)N(C)C)Cc1ccccc1	189083091	DOASKIBNIJBHDL-CQSZACIVSA-N	247.386	2.378	30	40	BEEB	
CN(C)c1ccc(-n2cccc2C#N)cc1	223740868	XZBGIWDGIYCCOX-UHFFFAOYSA-N	211.268	2.415	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1ncc(C)cn1	664571878	KNXFQQQRDSJPLB-TXEJJXNPSA-N	215.300	2.472	30	40	BEEB	
C[N+]12CCCC[C@@H]1[C@H](COCCC#N)CCC2	4610457	QARMSOSZILCYGF-NNKZFNQJSA-N	237.367	2.326	30	40	BEEB	
COc1cc(/C=N/O)c(SC)cc1OC	17128815	XLAGEJULZYXRQW-IZZDOVSWSA-N	227.285	2.234	30	40	BEEB	
CC(C)(C)C(=O)NCC#Cc1ccccc1	42062107	JEVMEAHMPWOXMI-UHFFFAOYSA-N	215.296	2.200	30	40	BEEB	
CC[C@H](Cc1cccc(C#N)c1)C(=O)O	62711298	NWAJJMUIXWLXMC-LLVKDONJSA-N	203.241	2.212	30	40	BEEB	
Cc1cc(/C=N/O)cnc1NC(C)(C)C	72222916	SEBMYCVAEMIAMB-NTUHNPAUSA-N	207.277	2.409	30	40	BEEB	
C[C@@H](Nc1ncccc1C#N)[C@@H](C)n1cccn1	72269694	FZMCAOYPQVRYBN-GHMZBOCLSA-N	241.298	2.211	30	40	BEEB	
COC(=O)[C@@H]1O[C@]1(C)c1ccc(F)c(Cl)c1	85657653	JQBVIZCXTWFLRQ-GXSJLCMTSA-N	244.649	2.266	30	40	BEEB	
C=C(C)C1(O)CCN(C(=O)OC(C)(C)C)CC1	96125847	ZVPLTONZSYXWRR-UHFFFAOYSA-N	241.331	2.325	30	40	BEEB	
N#Cc1csc(CNc2nncs2)c1	96495306	AQJZSPCYUWIQCI-UHFFFAOYSA-N	222.298	2.083	30	40	BEEB	
C=COCCOC(=O)c1ccc(C#N)cc1C	97113111	ISORVJSFIQWVDO-UHFFFAOYSA-N	231.251	2.184	30	40	BEEB	
CC(C)(C)OC(=O)c1ccc(C#N)c(N)c1	1857793717	SNGOEMFVCLLFDS-UHFFFAOYSA-N	218.256	2.096	30	40	BEEB	
C=CCN1CCC[C@@]12CCCN(C(=O)C1CC1)C2	2055772979	FQAWGGTYIKNCGQ-OAHLLOKOSA-N	248.370	2.039	30	40	BEEB	
Cc1ccc(C(=O)/C=C(\O)C(=O)O)c(C)c1	3605204	XOAHQXWXJJGSIW-WDZFZDKYSA-N	220.224	2.013	30	40	BEEB	
C=CCCCCc1nc2ccccc2c(=O)n1N	4114505	HHLUFHFVWRAEQX-UHFFFAOYSA-N	243.310	2.009	30	40	BEEB	
Oc1ccc2ccccc2c1/C=N/c1nnc[nH]1	6244009	HCHVIHWGGJUZHW-VGOFMYFVSA-N	238.250	2.414	30	40	BEEB	
C=C[C@H]1CCC(=O)N1C(=O)OC(C)(C)C	34414155	PXRBKNSGFKJKIA-QMMMGPOBSA-N	211.261	2.099	30	40	BEEB	in-vitro
Brc1ccc(C[C@@H]2CO2)cc1	38235108	OWSUCIGLIXNPJE-SECBINFHSA-N	213.074	2.390	30	40	BEEB	
CC1=C[C@@H]2C=C[C@H]3[C@@H]2[C@@H]1C(C#N)(C#N)C3(C#N)C#N	45070597	UQDCLDXBLHRLJM-WUHRBBMRSA-N	246.273	2.062	30	40	BEEB	
FC1(F)OC(F)(F)C(F)(F)C1(F)F	95671149	UEOZRAZSBQVQKG-UHFFFAOYSA-N	216.027	2.473	30	40	BEEB	
CCOc1ccc2c(c1)[C@@H](CC#N)C(=O)N2C	218748002	OANOSOGOELGUCD-SNVBAGLBSA-N	230.267	2.059	30	40	BEEB	
N#C[C@@H](CO)Cc1ccc(Br)cc1	63064130	MRTRLRJFEAWKDS-VIFPVBQESA-N	240.100	2.124	30	40	BEEB	
C#CCCOC(=O)c1ccc(C(C)=O)cc1	97084184	JKUGIDJJNWUJNR-UHFFFAOYSA-N	216.236	2.069	30	40	BEEB	
CC(=O)/C(=C\CC(C)C)C(=O)OC(C)C	104261009	MDFOXKRPNIQOTF-YRNVUSSQSA-N	212.289	2.500	30	40	BEEB	
N#C[C@@H]1CC(c2ccccc2Cl)=NO1	217836478	ACDKGFVZVDOYDK-ZETCQYMHSA-N	206.632	2.357	30	40	BEEB	
CC(=O)CSc1nc(C)cc(C)c1C#N	75284	WNFFELXXCVKOTD-UHFFFAOYSA-N	220.297	2.251	30	40	BEEB	
CC(C)[C@@H](C#N)NC(=O)OCc1ccccc1	2243525	NJLYXYMHKYRDQH-GFCCVEGCSA-N	232.283	2.461	30	40	BEEB	
C=CC[C@H](C(=O)OC)[N+]1(CC=C)CCCCC1	2290391	IWIMWDGPPHNUHZ-CYBMUJFWSA-N	238.351	2.291	30	40	BEEB	
COc1ccc(NC(=O)CC#N)cc1Cl	3885169	LVBZGBGZBJPXKO-UHFFFAOYSA-N	224.647	2.201	30	40	BEEB	in-vitro
C=C(C)c1nc(C#N)c(NC[C@H]2CCCO2)o1	8916888	PZALMPYCZGKLAG-SECBINFHSA-N	233.271	2.170	30	40	BEEB	
N#CC1(NC(=O)c2ccccc2F)CCCC1	12357032	OYCIDUWWOBNCRP-UHFFFAOYSA-N	232.258	2.392	30	40	BEEB	
COc1ccccc1CN/N=C/c1ccco1	20761679	YDPVXAXVEPQFBG-XNTDXEJSSA-N	230.267	2.412	30	40	BEEB	
CC[C@](C)(O)C#Cc1cc(OC)cc(OC)c1	95631971	AFZRKNZWDUONKE-AWEZNQCLSA-N	234.295	2.216	30	40	BEEB	
CCOc1ccc(C#CCOC(=O)CC)cc1	95632081	WUTWMZQQNSHDKP-UHFFFAOYSA-N	232.279	2.390	30	40	BEEB	
Cc1cc(C)c(C#N)c(OCCCC#N)n1	96257116	OLTATOXBCFUXRC-UHFFFAOYSA-N	215.256	2.253	30	40	BEEB	
CC(C)(C)N/N=C/c1cccc([N+](=O)[O-])c1	3255360	WNKZKWSUTDWFRZ-XYOKQWHBSA-N	221.260	2.317	30	40	BEEB	
N#C[C@@H](C(=O)C1CC1)c1ccc2c(c1)OCO2	36931396	JWRSPGRVUFHSOT-SNVBAGLBSA-N	229.235	2.002	30	40	BEEB	
Cc1cccc(-c2nc(C)nn2CCC#N)c1	96484767	GZTHFYPFJCYQCH-UHFFFAOYSA-N	226.283	2.476	30	40	BEEB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/n1cnnc1S	103391216	JTACCLKAIXNVEY-HUQRPRGHSA-N	248.355	2.393	30	40	BEEB	
COc1cc(C#C[Si](C)(C)C)c(C=O)cn1	200246695	WMLNKIRPHIHIAN-UHFFFAOYSA-N	233.343	2.132	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(C)on1	620317685	XLZMBKLGWVBWLA-PHIMTYICSA-N	232.283	2.306	30	40	BEEB	
N=C(/C(F)=C(\N)C(F)(F)F)C(F)(F)F	2572588	NSPGYANHJLMYBV-YSJZGAJUSA-N	224.079	2.271	30	40	BEEB	
N#Cc1cc2c(nc1SCCC(=O)O)CCC2	22863464	UCKHSXUGMJODGJ-UHFFFAOYSA-N	248.307	2.009	30	40	BEEB	
C=CCNC(=O)c1ccccc1SCC#N	25706335	HLRQXQNHHPSGKI-UHFFFAOYSA-N	232.308	2.218	30	40	BEEB	
C#CCNC(=O)N1C[C@H](C)Cc2ccccc21	75128047	CKEXAPBHZBJBOO-LLVKDONJSA-N	228.295	2.028	30	40	BEEB	
CCCC1(CCC)O[C@H]1C(=O)OCC	84324725	ZNRUBMRNGIWAMB-VIFPVBQESA-N	200.278	2.287	30	40	BEEB	
C=CCN/C(=N/CC)N[C@@H](C)c1ccc(C)o1	89914186	FJHHVSHCNBKTOV-NSHDSACASA-N	235.331	2.390	30	40	BEEB	
C=C(Cl)CN(C)[C@@H]1CCN(C)[C@H](C)C1	98018527	OFHVCSRHKIZOJZ-GHMZBOCLSA-N	216.756	2.153	30	40	BEEB	
CCCC1=C(O)C(=O)C(CCC)=C(O)C1=O	100930714	YCLCPWKMFMPFNO-UHFFFAOYSA-N	224.256	2.363	30	40	BEEB	
CC(C)(C)Oc1ccc([N+](=O)[O-])c(CC#N)n1	196109254	ZMZPGYKSWPFVAC-UHFFFAOYSA-N	235.243	2.233	30	40	BEEB	
CCCNc1nn(-c2cccc(C)c2)nc1C#N	256049369	ZONBNZGEBBFZJI-UHFFFAOYSA-N	241.298	2.269	30	40	BEEB	
CCOC(=O)[C@]1(C)O[C@@]1(C)c1ccccc1	1622189	JPPCBYPJJZNXQS-STQMWFEESA-N	220.268	2.254	30	40	BEEB	
C#CCNC(=O)c1nc(-c2ccccc2)oc1C	12905487	DGHHIZZVUSXOTL-UHFFFAOYSA-N	240.262	2.013	30	40	BEEB	
COC(=O)[C@@H]1O[C@]1(C)c1ccc(C)c(C)c1	59442370	SRNKYVMBDRUAEX-WCQYABFASA-N	220.268	2.090	30	40	BEEB	
N#CCc1nc(C2=Cc3ccccc3OC2)no1	62716596	JJGZSNRRHKITHG-UHFFFAOYSA-N	239.234	2.069	30	40	BEEB	
C[C@H](OC[C@@H]1CO1)c1cc(F)cc(F)c1	95096363	DWRPKDFDSBBRGW-WRWORJQWSA-N	214.211	2.441	30	40	BEEB	
CCOC(Cc1ccc(C#N)cc1)OCC	95884035	YYXWJEFOWJNWJR-UHFFFAOYSA-N	219.284	2.500	30	40	BEEB	in-vitro
COC(=O)c1sc(N=[N+]=[N-])cc1OC	96511033	VLBJYWGARILUOL-UHFFFAOYSA-N	213.218	2.485	30	40	BEEB	
C=CC[C@@H](CC)NC(=O)NCc1nccs1	252491001	LHYMZUWWYPIVFM-SECBINFHSA-N	239.344	2.297	30	40	BEEB	
C=CCn1c(C#N)cc(N)c1N1CCC[C@H](C)C1	260825912	QYJYGGKWCKZARY-NSHDSACASA-N	244.342	2.364	30	40	BEEB	
Fc1ccccc1C[C@H]1N2CCC(CC2)[C@@]12CO2	4085378	AYSSNEXAHXRWHG-CABCVRRESA-N	247.313	2.231	30	40	BEEB	
C/C(=N\Nc1nc(C)cc(C)n1)c1ccc[nH]1	7891169	NZNKQJUZVFPEMO-MHWRWJLKSA-N	229.287	2.258	30	40	BEEB	
C=C[C@H](c1ccccc1)[C@@H](C(=O)OC)N(C)C	28628885	LMNXDEKLWOEQHI-OLZOCXBDSA-N	233.311	2.059	30	40	BEEB	
Cc1ccc(CNC(=O)CSCC#N)c(C)c1	40090283	WIFYYDCMUNDQGB-UHFFFAOYSA-N	248.351	2.176	30	40	BEEB	
C[C@H]1CN(Cc2ccccc2)CCCN1CC#N	77371677	IWTJNJZYNZMQQE-AWEZNQCLSA-N	243.354	2.106	30	40	BEEB	
C=CCCCn1ncc2ccccc2c1=O	96419516	YOMIBNNCLKTXOM-UHFFFAOYSA-N	214.268	2.363	30	40	BEEB	
O[C@H]1[C@H]2CCC[C@H]1[C@]13CCCC[C@@]1(C2)O3	100747898	OCNPBDJCVJYMKL-FPYNETTCSA-N	208.301	2.249	30	40	BEEB	biogenic
Cc1nc2cc(-c3ccccc3)nn2c(N)c1C#N	408926399	UGHPQIQTERSNMJ-UHFFFAOYSA-N	249.277	2.159	30	40	BEEB	
CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1O	83943	TVMXDVJQDNQIJI-UXBLZVDNSA-N	247.250	2.107	30	40	BEEB	
C=C1Cn2c(nc3ccsc3c2=O)S1	2561818	LABKWNXMMBXBFD-UHFFFAOYSA-N	222.294	2.077	30	40	BEEB	
N#Cc1cccc(C(=O)NCc2ccccc2)c1	3518686	UMNVKFMTCUWWLE-UHFFFAOYSA-N	236.274	2.488	30	40	BEEB	
CC1=CC(=O)[C@@H](CCC(=O)O)C(C)(C)C1	5328568	BRVHQZQCFBSCGS-SECBINFHSA-N	210.273	2.413	30	40	BEEB	
C(=N/Nc1nncc2ccccc12)\c1ccccn1	7007204	YUPZQTSEMUTFOX-LICLKQGHSA-N	249.277	2.471	30	40	BEEB	
N#CCN1CCC[C@H]1c1ccc2c(c1)OCCO2	26480940	KPYQJKCDZCNJJI-LBPRGKRZSA-N	244.294	2.118	30	40	BEEB	
CCN1CCc2c(sc(NC)c2C#N)C1	27531137	ZPBLWFAKQXHSKM-UHFFFAOYSA-N	221.329	2.039	30	40	BEEB	
N#CCN1CCC[C@H]1Cc1ccccc1	55505310	IEHAEEIXKIFSHN-ZDUSSCGKSA-N	200.285	2.217	30	40	BEEB	
N#CCCN1CCC(Nc2ccccc2)CC1	69654480	WBGSYGKNQDFOKK-UHFFFAOYSA-N	229.327	2.477	30	40	BEEB	
N#CCN1CC[C@@H](OCCCc2ccccc2)C1	79502701	DYHMTAHHALTINR-OAHLLOKOSA-N	244.338	2.234	30	40	BEEB	
C=CCC[C@H](C)NC[C@@H]1CCCN(C)C1	97375059	QNXTVERVVBVFPF-STQMWFEESA-N	210.365	2.273	30	40	BEEB	
C=CCNC(=O)c1ccc2nc(Cl)oc2c1	225976354	VBSDZNAZTMMQMI-UHFFFAOYSA-N	236.658	2.397	30	40	BEEB	
CCCN(CCC#N)[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2	257345298	RAZGBHPWQYQJFF-ZXZDLCGDSA-N	235.331	2.241	30	40	BEEB	
CC1(c2cccs2)C(C#N)(C#N)C1(C#N)C#N	1643779	QPRZVOHHKVIWPI-UHFFFAOYSA-N	238.275	2.087	30	40	BEEB	
N#Cc1ccc(CCc2ccccc2)[nH]c1=O	8622336	QMRWISYGJVWXBT-UHFFFAOYSA-N	224.263	2.032	30	40	BEEB	
C=CCN/C(S)=N\N=C\c1ccc(C)s1	13879001	LGXBGMVHSHFTFH-KPKJPENVSA-N	239.369	2.452	30	40	BEEB	
CCCN(CCOC)Cc1ccc(C#N)cc1	47726343	VYIUSMOQVQNVLB-UHFFFAOYSA-N	232.327	2.417	30	40	BEEB	
C/N=C(\NC)N[C@H](C)c1cccc(OC(C)C)c1	58245855	JFYJHPBJGCGWCB-LLVKDONJSA-N	249.358	2.330	30	40	BEEB	
CCOC(=O)CCCOc1ccc(C#N)cc1	75881216	LQAGCIKXGLLXSO-UHFFFAOYSA-N	233.267	2.280	30	40	BEEB	
CCc1n[nH]c(/N=C(\O)CCC(F)(F)F)n1	97047394	NSEHVYMHFSQSRN-UHFFFAOYSA-N	236.197	2.298	30	40	BEEB	
Clc1ccccc1CN1CC[C@H]2O[C@H]2C1	242728173	YWJBKBIXBSXBHX-NEPJUHHUSA-N	223.703	2.313	30	40	BEEB	
C=C(C1CC1)[C@](C#N)(CC)C(=O)OCC	1716523	HMEUSFHDNJLHEX-GFCCVEGCSA-N	207.273	2.436	30	40	BEEB	
COC(=O)[C@H]1C(C)=CC(=O)C[C@H]1CC(C)C	4763106	FQHIARPBUGGJPJ-PWSUYJOCSA-N	224.300	2.357	30	40	BEEB	
ClC(/C=N/n1cnnc1)=C/c1ccccc1	12416920	DQFZMCBEFYMOEH-WURNTEHJSA-N	232.674	2.392	30	40	BEEB	
CCOC(=O)Nc1[nH]c(C)c(C)c1C#N	39244303	QQYKMWUOCGNBTA-UHFFFAOYSA-N	207.233	2.072	30	40	BEEB	
N#CC1CCN(C(=O)NC2CCCCC2)CC1	41118306	KGEZGKKUMQDCIP-UHFFFAOYSA-N	235.331	2.264	30	40	BEEB	
C=CCN(CC)Cc1ccc2c(c1)OCO2	53132502	FJPCZOUVMYHTBB-UHFFFAOYSA-N	219.284	2.423	30	40	BEEB	
C[C@H]1[C@@H](c2ccccc2)OC[C@@H](C)N1CC#N	71893641	SGQYFVKURGTQIG-DYEKYZERSA-N	230.311	2.360	30	40	BEEB	
COc1c(N)cc(C#N)n1Cc1cccc(C)c1	225873120	OWXMBRYBTPJJCV-UHFFFAOYSA-N	241.294	2.307	30	40	BEEB	
C=CCc1cc(CO)cc(OC)c1OCC	409119556	SVDQNODOGDTJFH-UHFFFAOYSA-N	222.284	2.315	30	40	BEEB	
C#CC[N+](C)(C)CC#Cc1cccc(Cl)c1	494596	UDVQAKRQQXFNDT-UHFFFAOYSA-N	232.734	2.401	30	40	BEEB	
COc1ccc(OC)c(/C=C2/C(=O)ON=C2C)c1	4170690	RWNRTFRLCGZOLF-YRNVUSSQSA-N	247.250	2.020	30	40	BEEB	
Cc1ccc(N/C(S)=N/CCCO)cc1C	6331932	BDBXLCUIYXRUNS-UHFFFAOYSA-N	238.356	2.384	30	40	BEEB	
Cc1nc(C(=O)NCCC(C)C)ccc1C#N	31873426	QNXBZWARFLVVDH-UHFFFAOYSA-N	231.299	2.038	30	40	BEEB	
C=CC(C)(C)NC(=O)C(Cl)(Cl)Cl	39170508	JYVLCEQCUAZVSI-UHFFFAOYSA-N	230.522	2.437	30	40	BEEB	
Cc1ccc(CN(C)C(=O)CSCC#N)cc1	40090198	WXEAACQIDAUHEJ-UHFFFAOYSA-N	248.351	2.210	30	40	BEEB	
C=C(C)CN(CC)Cc1ccoc1C(=O)OC	40475812	NIINDQKNYAIOBT-UHFFFAOYSA-N	237.299	2.464	30	40	BEEB	
CSc1ccc(Cl)c(C(=O)NCC#N)c1	58197929	QCTOBGNUZXOUMG-UHFFFAOYSA-N	240.715	2.315	30	40	BEEB	
N#CCC(=O)c1ccccc1OCC(F)F	169799858	BAROGDXXWKXBSE-UHFFFAOYSA-N	225.194	2.427	30	40	BEEB	
C=CCNc1nn(-c2ccc(C)cc2)nc1C#N	256047620	NLZQDICRBDLQNO-UHFFFAOYSA-N	239.282	2.045	30	40	BEEB	
C[Si](C)(C)C#Cc1cnc(C=O)s1	2362797729	YLTNXBRWDBPFNX-UHFFFAOYSA-N	209.346	2.185	30	40	BEEB	
C[C@]1(/[N+]([O-])=C/c2ccccc2O)CCCCC1=O	2267988	VHJNNOBJFUIXFD-QTNMRXCUSA-N	247.294	2.223	30	40	BEEB	
N#Cc1ccc(NC(=O)NCc2ccoc2)cc1	47700177	BXMFNOVFXOMBHU-UHFFFAOYSA-N	241.250	2.473	30	40	BEEB	
C=CCN1CCC[C@@H]1Cn1nc(C)cc1C	69919355	QSWPROJCRGMVOJ-CYBMUJFWSA-N	219.332	2.150	30	40	BEEB	
CC/N=C(/N)N(C)Cc1ccc(SC)cc1	95959592	USZWAAKLYRIRJQ-UHFFFAOYSA-N	237.372	2.175	30	40	BEEB	
C#CCN(CC)Cc1ccc(OC)c(OC)c1	96001425	ZSQCBOVGOSSRSV-UHFFFAOYSA-N	233.311	2.159	30	40	BEEB	
C=CCn1nc(Cc2ccccc2)c(C#N)c1N	225836919	NEIRUQXIDPWXIB-UHFFFAOYSA-N	238.294	2.114	30	40	BEEB	
N#Cc1ccc(Br)c2nccnc12	1525644193	NHARUSVUHYFDBB-UHFFFAOYSA-N	234.056	2.264	30	40	BEEB	
Cc1onc(C#N)c1C(=O)Nc1ccc(F)cc1	1383422	YZWHBDOGPSVZLH-UHFFFAOYSA-N	245.213	2.246	30	40	BEEB	
O=C[C@@H]1C=C2C=CC=CC(=C[C@H](C=O)C1)C2	12409135	TXHQJSIBXSXOEO-OKILXGFUSA-N	214.264	2.389	30	40	BEEB	biogenic
N#CCCN(C(=O)NC1CCCCC1)C1CC1	42249040	AHHGLTLSNNTSLI-UHFFFAOYSA-N	235.331	2.407	30	40	BEEB	
C=CCCC(=O)Nc1cccc(C(=O)O)c1	54399555	GLBBSGRRUQZEDW-UHFFFAOYSA-N	219.240	2.290	30	40	BEEB	
COC(=O)c1ccc(C(=O)OC)c(N=[N+]=[N-])c1	72333112	PMEDBKGAHOFNES-UHFFFAOYSA-N	235.199	2.202	30	40	BEEB	
C=CCN1C(=O)N[C@@](C)(CCC=C(C)C)C1=O	89914116	LQGODCKKVDDHTK-ZDUSSCGKSA-N	236.315	2.229	30	40	BEEB	
[BH3-][P@@+](C)(C[P@@+]([BH3-])(C)C(C)(C)C)C(C)(C)C	169806089	FVRCRDVUHYQRPX-GJZGRUSLSA-N	247.949	2.397	30	40	BEEB	
Cc1c(N)cc(C#N)n1CCOc1ccccc1	225861294	OZSMMUQVFDTFKO-UHFFFAOYSA-N	241.294	2.329	30	40	BEEB	
C=C1CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C1	231154079	LGENUJCILYPUNL-LBPRGKRZSA-N	241.287	2.027	30	40	BEEB	
Cc1nn(-c2cccc(F)c2C)c(N)c1C#N	604941565	CHEDLBGIHXPDDI-UHFFFAOYSA-N	230.246	2.082	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1cnccn1	664578360	URIFBIKWAGKCTF-PHIMTYICSA-N	201.273	2.164	30	40	BEEB	
C=C(B1OC(C)(C)C(C)(C)O1)c1cnn(C)c1	1857794828	LYXSOUAMCIVRKU-UHFFFAOYSA-N	234.108	2.065	30	40	BEEB	
C=CCNC(=S)N1CCCc2ccccc21	3254877	JAJFXBHKLBUZPK-UHFFFAOYSA-N	232.352	2.500	30	40	BEEB	
Oc1ccccc1/C=N\N=C\c1ccco1	5030316	HQSCCLHQZAVYPN-NBPWYHHBSA-N	214.224	2.438	30	40	BEEB	
N#Cc1ccc(-c2ccccn2)nc1S	8783391	RTADHLLFQRNXDK-UHFFFAOYSA-N	213.265	2.304	30	40	BEEB	
CC[C@@]1(C)C(=O)C=C2C(=COC(C)=C2C)[C@H]1O	36374791	LKLDCIAUKWMSCO-KGLIPLIRSA-N	234.295	2.481	30	40	BEEB	biogenic,in-vitro
C[C@]1(O)CC(=O)C=C(c2ccccc2)C1	40174872	DXHOPGUDJRJIIJ-CYBMUJFWSA-N	202.253	2.184	30	40	BEEB	
C[C@@H]1C[C@@H]1C(=O)N(C)Cc1ccc(C#N)cc1	45250363	XXEIUNYPXFXIJL-MFKMUULPSA-N	228.295	2.173	30	40	BEEB	
CCCCCCCCC(=O)N1CCNCC1	100414157	YTBUHNJZYYUMOW-UHFFFAOYSA-N	226.364	2.169	30	40	BEEB	
CCCN1C(=O)[C@H](CC#N)c2ccccc21	218748158	HABGPXCOJOCVFV-LLVKDONJSA-N	214.268	2.440	30	40	BEEB	
ON=Cc1ccc(N2CCCCC2)cc1	309162468	ZPCYHPIUSNQQHR-UHFFFAOYSA-N	204.273	2.485	30	40	BEEB	
CC(=O)[C@@H](C)/C(C)=N/NC(=N)c1ccccc1	408722973	JPUXSXBOFOZYTH-JLBUCRLOSA-N	231.299	2.203	30	40	BEEB	
CC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(F)c1	273571	JMOYLHVDZXBMBU-LBPRGKRZSA-N	248.257	2.043	30	40	BEEB	
O=C1C=C(Nc2cccc(O)c2)CCC1	4235217	XOIVWPBCPLTKMQ-UHFFFAOYSA-N	203.241	2.441	30	40	BEEB	biogenic
CCc1ccc(/C(=N\NC(N)=S)C2CC2)cc1	17352545	JUAXBUNPKHPHHJ-NTCAYCPXSA-N	247.367	2.196	30	40	BEEB	
CN(C)C=C1C(=O)CC(c2cccs2)CC1=O	22126690	QKHSAKMCQUWJQT-UHFFFAOYSA-N	249.335	2.209	30	40	BEEB	
C[C@@]1(O)CC(=O)C=C(c2ccccc2)C1	40174870	DXHOPGUDJRJIIJ-ZDUSSCGKSA-N	202.253	2.184	30	40	BEEB	
CN1CC[C@H](CN(C)c2cccc(F)c2C#N)C1	69699390	SQNAOIQELMGJQR-NSHDSACASA-N	247.317	2.085	30	40	BEEB	
CCCNc1nn(-c2ccc(F)cc2)nc1C#N	256048316	SDODLFWGWDAFHX-UHFFFAOYSA-N	245.261	2.100	30	40	BEEB	
N#Cc1cnc(OCC(F)F)c(Cl)c1	1535646296	XANUNQQJUHAYFD-UHFFFAOYSA-N	218.590	2.251	30	40	BEEB	
N#C[C@H](C=O)c1nc2ccccc2s1	2150948	OOUQWCSFFLPIRX-SSDOTTSWSA-N	202.238	2.102	30	40	BEEB	
CC1(C)CC(=O)C=C(NC[C@@H]2CCCO2)C1	13152721	CGOYNKBPDWKAMT-LBPRGKRZSA-N	223.316	2.028	30	40	BEEB	
Cc1nc(C#N)c(N/N=C/c2ccccc2F)o1	15226419	DHNDDOFWFVVVJK-VIZOYTHASA-N	244.229	2.440	30	40	BEEB	
CCn1c(C)nnc1Sc1ccc(C#N)cn1	69519844	WFBAGDZZNGJQSV-UHFFFAOYSA-N	245.311	2.024	30	40	BEEB	
CC#CCOc1cccc(NC(=O)OC)c1	97144608	CZZFTGDZVCKXNN-UHFFFAOYSA-N	219.240	2.267	30	40	BEEB	
N#Cc1c2c(cn(CCCCCF)c1=O)CCC2	252492383	MKJMEFDELJFMPG-UHFFFAOYSA-N	248.301	2.348	30	40	BEEB	
O=[N+]([O-])c1cc(/C=N/c2cccnc2)ccc1O	408965200	UOCRGPZLAJZBQA-VGOFMYFVSA-N	243.222	2.446	30	40	BEEB	
C=CCOC(=O)c1cc2ccccc2oc1=O	2077999	VFLDNJKSHCUDFU-UHFFFAOYSA-N	230.219	2.136	30	40	BEEB	
C=CC[C@]1(O)CCN(Cc2ccccc2)C1	2527313	GFMCKJRBQJHKMJ-AWEZNQCLSA-N	217.312	2.200	30	40	BEEB	
N#Cc1ncn(Cc2cccc3ccccc23)n1	14143246	OGPFTZKVIOQPSD-UHFFFAOYSA-N	234.262	2.351	30	40	BEEB	
CCN1CCCCC(=N/O)/C(=N/O)CCCC1	22910100	RAKNVXNDFBGSEL-HEEUSZRZSA-N	241.335	2.323	30	40	BEEB	in-vitro
CCCCNC(=S)N/N=C1/C[C@H]2CC=C[C@@H]12	36239725	INZBVFLZWMOTMK-IUVOVWGLSA-N	237.372	2.203	30	40	BEEB	
C=CCO[C@@H](C)C(=O)Nc1sc(C)nc1C	75107228	RINMHMXTSBNFEV-QMMMGPOBSA-N	240.328	2.290	30	40	BEEB	
COC(=O)c1ccc(-c2cc(C#N)c(N)o2)cc1	90513400	MVHRJFHOJLXCQU-UHFFFAOYSA-N	242.234	2.187	30	40	BEEB	
CCC(=O)OCC#Cc1cc(C)cc(F)c1	95632268	SHLCCMDGJGGPJK-UHFFFAOYSA-N	220.243	2.439	30	40	BEEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1Nc1ccncc1	100950384	LGNHOVADPLGAFT-IJEINRNCSA-N	217.272	2.122	30	40	BEEB	
N#Cc1cccc2c1C1[C@H]3C4C5[C@@H]3C2[C@H]5[C@@H]14	104286306	IXQLOWISEBXKDF-WTEGDZJDSA-N	205.260	2.491	30	40	BEEB	
O/N=C/c1c2c(cc3c1CCC3)CCC2	104310660	QIUDNTNVDYAZPN-RIYZIHGNSA-N	201.269	2.472	30	40	BEEB	
C[C@H]1CC[C@H](Nc2ccc(C#N)nn2)CC1	302005935	TVTDWKAYRSXLMN-MGCOHNPYSA-N	216.288	2.339	30	40	BEEB	
C=C1CCCN(C(=O)c2cc(C3CC3)on2)C1	575607251	YMUIPLREKKQBDV-UHFFFAOYSA-N	232.283	2.344	30	40	BEEB	
C=C(C)C(=O)Nc1ccc(N(C)C)cc1	1387685	LHNMCWVJLLAVCZ-UHFFFAOYSA-N	204.273	2.267	30	40	BEEB	
CCCn1nnnc1/N=C/c1ccc(Cl)cc1	6274422	VHKOICKPKXFFJE-MDWZMJQESA-N	249.705	2.487	30	40	BEEB	
C=C(C)CNC(=S)NN1[C@@H](C)CCC[C@@H]1C	6795683	AVVFHUATSXCLIB-QWRGUYRKSA-N	241.404	2.205	30	40	BEEB	
[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)O)c1	16385345	XVNIQNMKRQNEKR-UHFFFAOYSA-N	208.133	2.235	30	40	BEEB	
Oc1ccc(/C=N/N=C\c2ccco2)c(O)c1	16919283	ISYYCVGFJSIOIJ-GUZOQHLSSA-N	230.223	2.144	30	40	BEEB	
C=CCCO[C@@H](C)C(=O)Nc1cccc(C#N)c1	20519238	DFPSSKNQMZVGAN-NSHDSACASA-N	244.294	2.478	30	40	BEEB	
Cc1ccccc1N1CCN([C@H](C)C#N)CC1	31666674	SPKSIDYACTWOQM-CYBMUJFWSA-N	229.327	2.029	30	40	BEEB	
C=CCN1C(=O)/C(=N\O)c2cccc(Cl)c21	46084718	YUSMGIIZLAHFRI-LCYFTJDESA-N	236.658	2.051	30	40	BEEB	
C=C(Cl)CN1CCC(O[C@@H]2CCOC2)CC1	84544137	DEOMORHIRQQSGO-GFCCVEGCSA-N	245.750	2.009	30	40	BEEB	
CN(C)/C=C1\Cc2ccc(F)cc2C1=O	95215884	QXGJPANMHXUOLC-VQHVLOKHSA-N	205.232	2.010	30	40	BEEB	
COc1ccc([C@@H]2C[C@@H]2C=O)c(OC)c1OC	96530108	PDWNPBVOZVJPNM-PSASIEDQSA-N	236.267	2.015	30	40	BEEB	
C#CCn1c(=N)sc2cc(CC)ccc21	100968520	OMWDPFSTDUVJHU-UHFFFAOYSA-N	216.309	2.378	30	40	BEEB	
N#Cc1ccnc(O[C@@H]2CCC[C@H]2F)c1	1776009157	JDTGQDJSZPCEGW-NXEZZACHSA-N	206.220	2.223	30	40	BEEB	
C=CCN(CC=C)C(=O)c1ccccc1[N+](=O)[O-]	2744512	IJPNWFGGFIKUAT-UHFFFAOYSA-N	246.266	2.409	30	40	BEEB	
CC(C)(C)c1csc(NC(=O)CC#N)n1	3887098	KELKOCKBZGULER-UHFFFAOYSA-N	223.301	2.293	30	40	BEEB	in-vitro
Cc1cc(=O)[nH]c(N/N=C2/CCCC[C@@H]2C)n1	4876765	ARUSYOXABALNOD-TWFNCOQOSA-N	234.303	2.056	30	40	BEEB	
CC(=O)c1ccc(/N=C2\C=CC(=O)O2)cc1	12417406	MPTUIJQPDQJRHN-ACCUITESSA-N	215.208	2.032	30	40	BEEB	
N#CCNc1ccc(Br)cc1	20051713	JDTSLTWFRVCQIE-UHFFFAOYSA-N	211.062	2.385	30	40	BEEB	
N#Cc1cccc(C(=O)OCc2cccnc2)c1	40042781	HSQRDAYSDNPDEI-UHFFFAOYSA-N	238.246	2.310	30	40	BEEB	
O=C(O)c1ccc(C#CBr)cc1	75411855	HEUGWSICPAAVGN-UHFFFAOYSA-N	225.041	2.089	30	40	BEEB	
C=CCSc1nnc2n(C)c3ccccc3n12	80304365	BEOSLMGLEBNMKH-UHFFFAOYSA-N	244.323	2.499	30	40	BEEB	
C=CCSCC(=O)N[C@H](C)c1nccs1	84667937	OJWDIZYODSWPLL-MRVPVSSYSA-N	242.369	2.240	30	40	BEEB	
Cc1cn2c(CC#N)c(Cl)nc2s1	256050139	CXALOLCIIYTQCL-UHFFFAOYSA-N	211.677	2.424	30	40	BEEB	
C=C[C@H](C)OC(=O)CC(=O)c1ccccc1	1716733	NGRKZOSJHLRNIY-JTQLQIEISA-N	218.252	2.377	30	40	BEEB	
C=CCc1cc(C(C)=O)cc(OC)c1O	1747256	CHHFXWGARSXQNF-UHFFFAOYSA-N	206.241	2.332	30	40	BEEB	
CC(C)=NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4301119	FRNRURMYMBFWLM-UHFFFAOYSA-N	239.187	2.278	30	40	BEEB	
N#C[C@@H](N)c1ccc(OC(F)(F)F)cc1	19255792	BSOXDEUDJTZJRS-MRVPVSSYSA-N	216.162	2.109	30	40	BEEB	in-vitro
CC(=O)/N=c1\oc(C)c(C#N)c2ccccc12	100437257	MBPUQAHSFIIQRP-SQFISAMPSA-N	226.235	2.060	30	40	BEEB	in-vitro
O=CCC(=O)c1cccc(Br)c1	101835925	VAFXNNUWTSXHIM-UHFFFAOYSA-N	227.057	2.221	30	40	BEEB	
CC(C)Cn1c(C#N)cc(N)c1OC(C)C	225874740	XFIVJLQFFSVGOJ-UHFFFAOYSA-N	221.304	2.385	30	40	BEEB	
CCN(CC)C(=N)/C(C#N)=N/Nc1ccccc1	494024	XHKGNGBBOJVQME-FWILJLHHSA-N	243.314	2.297	30	40	BEEB	
CN[C@@H](C#N)c1cc(Br)ccc1F	34939452	SPYNNNSYDFODHN-VIFPVBQESA-N	243.079	2.372	30	40	BEEB	
Cc1ccc(C#N)cc1NC(=O)NC1CC1	50266760	NFCVRHHDPFAACY-UHFFFAOYSA-N	215.256	2.151	30	40	BEEB	
CC(C)c1n[nH]c2c1/C(=N/N)c1ccccc1-2	95929388	LKTBYYUYDWFRHZ-NTCAYCPXSA-N	226.283	2.225	30	40	BEEB	
C#CCCOC(=O)c1cnc(CCC)s1	96441851	YEPWTKOLVCDLLQ-UHFFFAOYSA-N	223.297	2.276	30	40	BEEB	
Cc1ccc2cc(C#N)c(N(C)N)nc2c1C	199552153	NWTQXLLHTRNFJI-UHFFFAOYSA-N	226.283	2.033	30	40	BEEB	
C=C(C)CN(CC(N)=O)[C@H](C)c1ccccc1	268191100	POWRJAUUGHWUME-GFCCVEGCSA-N	232.327	2.111	30	40	BEEB	
CC[C@H]1S/C(=N/N=C2CCCCC2)NC1=O	5953953	QANRNXYSIHNUJC-SECBINFHSA-N	239.344	2.304	30	40	BEEB	
N#Cc1ccccc1NC(=O)C(F)(F)F	8071171	MIVMEDNHXXVPBX-UHFFFAOYSA-N	214.146	2.059	30	40	BEEB	
O=C1/C(=C/c2ccsc2)N2CCC1CC2	38697251	YXFBTPRFLODMDF-XFFZJAGNSA-N	219.309	2.384	30	40	BEEB	
C#CCNC(=O)c1nc(-c2cccs2)oc1C	40529707	AHPJIOKZVQPKBZ-UHFFFAOYSA-N	246.291	2.075	30	40	BEEB	
C#CCN(Cc1ccc(C)cc1)C(=O)NCC	49370728	MEYWEQHLIVPBNR-UHFFFAOYSA-N	230.311	2.160	30	40	BEEB	
C#CCNC(=O)Nc1ccc(C)cc1C	95096767	LQMYLHMGNAQLEG-UHFFFAOYSA-N	202.257	2.058	30	40	BEEB	
N#Cc1c(F)ccc(C2OCCO2)c1Cl	98095405	QSLZDARSXGFKIV-UHFFFAOYSA-N	227.622	2.396	30	40	BEEB	in-vitro
CCO[C@H](O)C(F)(F)C(F)(F)C(F)(F)F	1693056	NPUHUJNJOILQJC-VKHMYHEASA-N	244.106	2.174	30	40	BEEB	
N#CCCSc1nc(N)c2ccccc2n1	3851516	FZVSEURDPAVCCS-UHFFFAOYSA-N	230.296	2.218	30	40	BEEB	biogenic
O=C1c2ccccc2N[C@H](c2ccoc2)N1O	3893905	UDVGVFNIXFCLML-NSHDSACASA-N	230.223	2.235	30	40	BEEB	
Cc1ccc([S@@](=O)c2cnccc2C#N)cc1	4052411	KOYNIVXGBRFGFQ-KRWDZBQOSA-N	242.303	2.428	30	40	BEEB	
CC(C)=NNC(=S)NCCc1ccccc1	4183379	GWHIIBNIPJPYLZ-UHFFFAOYSA-N	235.356	2.089	30	40	BEEB	
CCCCCNC(=O)COc1ccccc1C#N	5937444	QHANMDYPXCJSIO-UHFFFAOYSA-N	246.310	2.243	30	40	BEEB	
COC(=O)CCCc1ccc(C#N)cc1	5996989	LUGWUGOOOXSQFQ-UHFFFAOYSA-N	203.241	2.054	30	40	BEEB	
CC(=O)/C(Cl)=N\Nc1ccc([N+](=O)[O-])cc1	8383122	FJTPZIFCLVITGT-FMIVXFBMSA-N	241.634	2.148	30	40	BEEB	
C=C(C)CN(C)CC(=O)Nc1cccc(F)c1	32753428	OESKGZKZQWTPEK-UHFFFAOYSA-N	236.290	2.272	30	40	BEEB	
COc1cc(C#N)cc(OC)c1OC(C)C	43830313	GVNSCHRAFUYELV-UHFFFAOYSA-N	221.256	2.363	30	40	BEEB	
N#CC1(C(=O)N2CCCCC2)CCCC1	44292361	DTSTVYPHSCAYKK-UHFFFAOYSA-N	206.289	2.083	30	40	BEEB	
C#CCNc1ccc(NC(C)=O)cc1Cl	85276032	XZWHZYSIFCUQDU-UHFFFAOYSA-N	222.675	2.344	30	40	BEEB	
N#Cc1cc2c(cc1Br)CCC2=O	95709702	YRWAJAFDWCBLOV-UHFFFAOYSA-N	236.068	2.450	30	40	BEEB	
O=C1C=CC=C/C1=C1/C=Cc2cccnc2N1	100487560	WOJJESNAZFYOMY-VAWYXSNFSA-N	222.247	2.470	30	40	BEEB	
C/C(=N/O)c1cc([N+](=O)[O-])ccc1Cl	338901	KIIYLFHCSNJNMO-YHYXMXQVSA-N	214.608	2.446	30	40	BEEB	
COc1ccc([C@H](C#N)CC#N)cc1OC	2042876	JCLXEUOVWBFELI-JTQLQIEISA-N	216.240	2.225	30	40	BEEB	
CCCC[C@H](CC)C(=O)N(CC#N)CC#N	2772305	RELMJNFMRHASIV-NSHDSACASA-N	221.304	2.079	30	40	BEEB	
CCC/C=N/Nc1ccnc(SC)n1	5781421	RBIWCBWIQIEULC-IZZDOVSWSA-N	210.306	2.396	30	40	BEEB	
CC(C)OC(=O)c1ccc(C#N)cc1F	6328060	ZTXWIGYBPMXYJT-UHFFFAOYSA-N	207.204	2.263	30	40	BEEB	
C[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1	13018227	WBRWYHORHWLSBI-LLVKDONJSA-N	228.295	2.430	30	40	BEEB	
COC(=O)c1cc(Cl)ccc1OCC#N	39472968	YZGGDPIDYONOLS-UHFFFAOYSA-N	225.631	2.029	30	40	BEEB	
CC1(C)COCCN1[C@@H](C#N)c1ccccc1	41194171	QLHBEHXRDMOEKB-ZDUSSCGKSA-N	230.311	2.362	30	40	BEEB	
CC(C)n1cc(Nc2ncccc2C#N)cn1	61683711	KQDMSTLEBGWPID-UHFFFAOYSA-N	227.271	2.474	30	40	BEEB	
Cc1ccc(/C=N/c2ccccc2C(N)=O)o1	100005309	IXOVSGOKJAQICE-OVCLIPMQSA-N	228.251	2.438	30	40	BEEB	
N/N=C1/c2ccccc2-c2cc(O)ccc21	104102092	HJPKVQRNIUKMAS-SQFISAMPSA-N	210.236	2.084	30	40	BEEB	
COc1ccccc1C[S@@](=O)CCCC#N	123478399	LFPRBELWLUAJEP-MRXNPFEDSA-N	237.324	2.248	30	40	BEEB	
CC1(C)[C@@H]2C[C@@H]1C[C@H]1OB([C@@H]3CCCN3)O[C@]21C	169748401	QWXSWNPNLGZAGQ-GHMOJZLGSA-N	249.163	2.006	30	40	BEEB	
C=CC1CCN(C(=O)[C@H](N)c2ccccc2)CC1	225484910	GWBCUOFWZWWPSG-CQSZACIVSA-N	244.338	2.111	30	40	BEEB	
O=C1C=C2c3ccccc3C[C@@H](C(=O)O)[C@@H]2CC1	1589401	GVJYVJPGGDBGQU-TZMCWYRMSA-N	242.274	2.306	30	40	BEEB	
N#CC1(c2cc(F)cc(F)c2)CCNCC1	59791866	UDPJXRRNBQXLHW-UHFFFAOYSA-N	222.238	2.110	30	40	BEEB	
O=c1c(/C=N/O)coc2ccc(Cl)cc12	100820512	AWIKSFBLABQLSG-UUILKARUSA-N	223.615	2.255	30	40	BEEB	
CCN(CC)/C(=N/C)c1ccc([N+](=O)[O-])cc1	3161203	JAXOEXDMTBEAAV-OUKQBFOZSA-N	235.287	2.313	30	40	BEEB	
N#Cc1cccc(NCc2cccc(CO)c2)n1	81598394	IPEKQQAZJXKDGU-UHFFFAOYSA-N	239.278	2.058	30	40	BEEB	
N#CCN(C(=O)c1cccc(Cl)c1)C1CC1	57524723	LMEKDUGAULNPNH-UHFFFAOYSA-N	234.686	2.468	30	40	BEEB	
O=C(O)C#Cc1ccc(C(F)(F)F)cc1	82501894	XOCLMGDPIQZXDW-UHFFFAOYSA-N	214.142	2.142	30	40	BEEB	in-vitro
CC1=CNC(=S)[C@H](C#N)[C@@H]1c1ccco1	5416356	MXMWZCPTYVTIKO-PSASIEDQSA-N	218.281	2.337	30	40	BEEB	
Nc1ccccc1/C(=N\O)c1ccccc1	4692773	STLNPQQBAZTBIO-SQFISAMPSA-N	212.252	2.495	30	40	BEEB	
C=CCc1ccc(OC[C@H]2CO2)c(OC)c1	216914	KLJPDBDQSBKEOI-LLVKDONJSA-N	220.268	2.201	30	40	BEEB	
CO/N=C/[C@H]1SC(=O)c2ccccc21	5209482	PRFAWSSVWVIYRL-VKRGWIQLSA-N	207.254	2.247	30	40	BEEB	
Cc1cc(C(F)(F)F)nn1C[C@@H](C)C#N	12394930	SXUUAABURDIPCI-LURJTMIESA-N	217.194	2.370	30	40	BEEB	
N#Cc1cnc2c(F)cc(F)cc2c1O	19434659	WKUWDEQTGJCPIY-UHFFFAOYSA-N	206.151	2.090	30	40	BEEB	
CC(C)C[C@@H](C#N)NC(=O)Cc1ccc(F)cc1	57536881	IKIIARBFNAFSGC-ZDUSSCGKSA-N	248.301	2.423	30	40	BEEB	
C=CCCCNc1ccc(C(N)=O)c(F)c1	76019622	LHMYCIRGWDJVNH-UHFFFAOYSA-N	222.263	2.303	30	40	BEEB	
CCOC(=O)/C(C)=N\OCc1cccc(C)c1	96525452	QOJXUYYKNGDUEP-KAMYIIQDSA-N	235.283	2.451	30	40	BEEB	
N#C[C@@H](c1ccccn1)c1ncccc1[N+](=O)[O-]	1653921	QIJWZKVYVHEKPL-VIFPVBQESA-N	240.222	2.040	30	40	BEEB	biogenic
C=C[C@@](C)(CC[C@H]1OC1(C)C)OC(C)=O	5166742	SVXOLLYBCSDBKK-PWSUYJOCSA-N	212.289	2.452	30	40	BEEB	
N#C/N=C/N1CCC(Cc2ccccc2)CC1	18024605	BDXYIHRZRBQZOX-FOWTUZBSSA-N	227.311	2.450	30	40	BEEB	
CC(=O)c1cn(C(C)=O)c2cccc(C#N)c12	19894187	XEEVWZUKWVLWGU-UHFFFAOYSA-N	226.235	2.376	30	40	BEEB	
CC[C@H](C)[C@H](C#N)NC(=O)OC(C)(C)C	39093714	FZTVKXQXWQJUTR-IUCAKERBSA-N	212.293	2.449	30	40	BEEB	
CC(=O)Nc1c(C#N)sc2c1CCCC2	4125174	HGHYEZBCZHKVRI-UHFFFAOYSA-N	220.297	2.457	30	40	BEEB	
CC1CCN(c2ccc(C#N)cc2N)CC1	22124377	HRVLAKOIBZMKPV-UHFFFAOYSA-N	215.300	2.377	30	40	BEEB	
CC[C@H]1COC(=O)N1c1ccccc1C#N	26897108	XJFJODZGHDFFQX-JTQLQIEISA-N	216.240	2.293	30	40	BEEB	
CC[C@@H]1S[C@@H](C)CC(=NNC(N)=S)[C@H]1C	33889272	UAUHIFSBKYNFHU-OOZYFLPDSA-N	245.417	2.116	30	40	BEEB	
C=CCOC(=O)c1cc(N)ccc1N(CC)CC	226279127	OSVSQGFXEJCXQK-UHFFFAOYSA-N	248.326	2.458	30	40	BEEB	
CCOc1cc(C#N)ccc1N1CCCCC1=O	199770326	DAAQTSOHIITPLH-UHFFFAOYSA-N	244.294	2.474	30	40	BEEB	
CCOC(=O)[C@@]1(CC)O[C@]1(C)C(C)C	86166103	HMBQFCJPPAEBIC-GHMZBOCLSA-N	200.278	2.143	30	40	BEEB	
Cc1nsc(Br)c1C#N	97758466	SKPLJEJAWCYGIA-UHFFFAOYSA-N	203.064	2.086	30	40	BEEB	in-vitro
N/N=C1\c2ccccc2-c2cc([N+](=O)[O-])ccc21	17420352	VSRIMGHZUGQWQP-FYWRMAATSA-N	239.234	2.286	30	40	BEEB	
C#CC1(OC(C)=O)C2CC3CC(C2)CC1C3	54349	CDBKXUCTXRMDEU-UHFFFAOYSA-N	218.296	2.378	30	40	BEEB	
Cc1cc(=O)[nH]c(N/N=C2\CCCC[C@@H]2C)n1	17004032	ARUSYOXABALNOD-GDKSVXJGSA-N	234.303	2.056	30	40	BEEB	
N/C(Cc1ccc2ccccc2c1)=N/O	39039415	JSEPSZVNGFFBQY-UHFFFAOYSA-N	200.241	2.129	30	40	BEEB	in-vitro
N#CCC(=O)c1cc2cccnc2s1	40566677	PLMMLXDBVSVQFN-UHFFFAOYSA-N	202.238	2.393	30	40	BEEB	
CC(C)c1ccc(C[C@@H](C#N)CO)cc1	63064134	AMFWHJBJSYJJLM-LBPRGKRZSA-N	203.285	2.485	30	40	BEEB	
C=C(C)CNc1cc(-n2nnnc2C)ccc1F	66470654	JTZKJARQZWHHHG-UHFFFAOYSA-N	247.277	2.098	30	40	BEEB	
Cn1c(C(F)(F)F)nc2cc(C#N)ccc21	76213758	KWDZDEULGBCATQ-UHFFFAOYSA-N	225.173	2.464	30	40	BEEB	in-vitro
COc1ccc(C(=O)C2(C#N)CCOCC2)cc1	85395820	BVCMKZNKUPQVPY-UHFFFAOYSA-N	245.278	2.198	30	40	BEEB	
C#C[C@@H](C)OC(=O)c1cccc(-n2cccn2)c1	96442451	IZHKEXSVJIOTKR-LLVKDONJSA-N	240.262	2.051	30	40	BEEB	
N#CC(=O)Nc1cc(Cl)cc(Cl)c1	104237121	SFHRCILBCCOCBV-UHFFFAOYSA-N	215.039	2.455	30	40	BEEB	
COCCOCOCCCC#C[Si](C)(C)C	195760021	DMFIOQZXELVGFK-UHFFFAOYSA-N	244.407	2.285	30	40	BEEB	
C/C=C/C(=O)c1ccc2c(c1)OCCO2	232563763	XDHXWTAZTRXLRQ-NSCUHMNNSA-N	204.225	2.217	30	40	BEEB	
C=CCN1C(=O)N/C(=C/c2cccc(C)c2)C1=O	409125761	KHFUUUDNBXGVCE-FMIVXFBMSA-N	242.278	2.074	30	40	BEEB	
CN1C(=O)N(c2ccccc2)/C(=N\O)C1(C)C	500350	BLDJPSCGHLRYLV-RAXLEYEMSA-N	233.271	2.125	30	40	BEEB	
CCOC(=O)[C@H](C#N)c1cccc(C)c1	1592748	OZDOHNGJQMZVKU-LLVKDONJSA-N	203.241	2.165	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@H]1CS	34146129	FSQKKUYXPMRNJF-QMMMGPOBSA-N	217.334	2.316	30	40	BEEB	
CC(C)COc1ccc(Cl)cc1/C(N)=N\O	52860788	KBXPTLGNCGZNCP-UHFFFAOYSA-N	242.706	2.469	30	40	BEEB	
CCC(=O)N[C@H](C#N)c1ccc(F)cc1F	68419411	GXGNEYVROHEVLI-SNVBAGLBSA-N	224.210	2.056	30	40	BEEB	
CCn1cc(/C=C/C(=O)c2ccc[nH]2)c(C)n1	8340323	RNHBOUYXSAZVNH-VOTSOKGWSA-N	229.283	2.436	30	40	BEEB	
C[C@H]1S/C(=N\c2ccc(F)cc2)NC1=O	8534327	VOGWKEAOZLLKQT-ZCFIWIBFSA-N	224.260	2.065	30	40	BEEB	
CC/C(=N\N=C(\N)S)c1ccccc1	12403657	GACGSIKNWJRYHP-FMIVXFBMSA-N	207.302	2.045	30	40	BEEB	
N#Cc1cnn(-c2cccc(Cl)c2)c1	39947662	GLPMKSMXDTXFQI-UHFFFAOYSA-N	203.632	2.397	30	40	BEEB	in-vitro
Cc1ccccc1S(=O)(=O)/N=C(\O)C1CC1	46927894	SINFLDGNFZIQGZ-UHFFFAOYSA-N	239.296	2.050	30	40	BEEB	
C#CCNC(=O)c1cc2ccc(Cl)cc2[nH]1	47428273	HXIONVQEIQJOOB-UHFFFAOYSA-N	232.670	2.184	30	40	BEEB	
COC(=O)[C@H](CC=O)c1ccc(Cl)cc1	82293636	XUWDQIRZVRAAOE-SNVBAGLBSA-N	226.659	2.186	30	40	BEEB	
C/C(=N\O)C(=O)c1cccc(Br)c1	104095723	FIEKWZGCKWZJHQ-IZZDOVSWSA-N	242.072	2.482	30	40	BEEB	
C#CCOc1cc(Cl)c(C#N)cc1OC	218294910	CUGRZJDQPWISMB-UHFFFAOYSA-N	221.643	2.232	30	40	BEEB	
CCCN(CCC#N)[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2	257345297	RAZGBHPWQYQJFF-DGNDVIFTSA-N	235.331	2.241	30	40	BEEB	
CC(=N)[C@@H](C#N)C(=S)SCCC#N	1573914	GLQZLWAJEIHNPV-SSDOTTSWSA-N	211.315	2.140	30	40	BEEB	
CN(C)c1ccc(/C=N/Nc2nncs2)cc1	4476352	HZKYJGNYKLLJRN-KPKJPENVSA-N	247.327	2.050	30	40	BEEB	
N#Cc1ccccc1Oc1ncccc1C(=O)O	13090619	BXDHJKHDMJAHGG-UHFFFAOYSA-N	240.218	2.444	30	40	BEEB	
NC1=N/C(=N\c2ccccc2)c2ccccc21	13114112	LTBKHBIPKHIHLF-UHFFFAOYSA-N	221.263	2.484	30	40	BEEB	
C#CCNC(=O)Nc1ccc(C)c(Cl)c1	18177958	PTIXQMBEXDQULN-UHFFFAOYSA-N	222.675	2.403	30	40	BEEB	
N#CCCN1CCN(c2cccc(Cl)c2)CC1	19485485	RQPPLPLEPVUEBY-UHFFFAOYSA-N	249.745	2.376	30	40	BEEB	
C[C@@H](C#N)OC(=O)/C=C/c1ccc(N(C)C)cc1	29644173	SAOSSFHUPOLPHM-LAHYYIKRSA-N	244.294	2.221	30	40	BEEB	
C#CCN(CC)C/C(O)=N/Cc1cccs1	32751357	NEOJQNSQVFDNCB-UHFFFAOYSA-N	236.340	2.160	30	40	BEEB	
CCOC(=O)[C@@H](C#N)c1ccccc1CC	39101999	UEHBXIDBYDPONT-LBPRGKRZSA-N	217.268	2.419	30	40	BEEB	
N#Cc1sc(C(=O)O)cc1Br	84325559	PMIPOZHSHPEPLN-UHFFFAOYSA-N	232.058	2.080	30	40	BEEB	
N#CCCN(Cc1cscn1)CC1CC1	84338710	GTGOGOQXKUSINS-UHFFFAOYSA-N	221.329	2.269	30	40	BEEB	
C#C[C@H](C)OC(=O)c1ccnc(SCC)c1	97113058	YHIQSJIJVFGPIN-VIFPVBQESA-N	235.308	2.372	30	40	BEEB	
COc1cc(/C=N\c2nncs2)ccc1O	104286621	YPGAMVQCBOCCLU-WZUFQYTHSA-N	235.268	2.003	30	40	BEEB	
C(=Nn1cnnc1)c1cccc2ccccc12	254607904	QYIONCSOLVIVGC-UHFFFAOYSA-N	222.251	2.314	30	40	BEEB	
C=CCN(C)C(=O)[C@@H]1CCC(F)(F)C1	335811834	FEFPMXIOSQYQCR-MRVPVSSYSA-N	203.232	2.066	30	40	BEEB	
CC(C)C(=O)[C@H](C#N)c1ccccc1[N+](=O)[O-]	536954426	UKTNMUVREWHSPE-SNVBAGLBSA-N	232.239	2.427	30	40	BEEB	
CC(=O)N[C@]1(C)CC[C@H](C(C)(C)C#N)C1	93500	RWTOSKRDSSDWMN-CMPLNLGQSA-N	208.305	2.231	30	40	BEEB	
CCOc1cc([N+](=O)[O-])c(OCC)cc1C#N	1700508	PKUVFIPZEWGBHN-UHFFFAOYSA-N	236.227	2.264	30	40	BEEB	
O=C[C@]12CC=CC[C@H]1[C@H]1CC=CC[C@@H]1O2	4722059	XNYGOEGATLFFOX-MROQNXINSA-N	204.269	2.255	30	40	BEEB	
N#Cc1c2c(n(Cc3ccco3)c1N)CCCC2	32627161	XCSWPPILQZRBNF-UHFFFAOYSA-N	241.294	2.462	30	40	BEEB	
Cc1ccc(C(=O)N(C)[C@@H](C)C#N)cc1C	44411406	RHXPHQVKRGSEOW-NSHDSACASA-N	216.284	2.288	30	40	BEEB	
O=CC(C=O)c1ccc(OC(F)(F)F)cc1	100000541	XPCIZTVZSLNGCF-UHFFFAOYSA-N	232.157	2.067	30	40	BEEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1NCc1ccccc1	100993732	JOGYSXHYVYBWNU-IHCFVJLTSA-N	230.311	2.405	30	40	BEEB	
N#CCC(=O)c1ncc(Cl)cc1Cl	228944186	FIMFELNNLBAQRJ-UHFFFAOYSA-N	215.039	2.485	30	40	BEEB	
C[C@]1(F)CCN(c2ccc(C#N)cc2)C1	260144057	JTGZPFRCRKWKMT-LBPRGKRZSA-N	204.248	2.497	30	40	BEEB	
C=C1C[C@]2(CCOc3ccccc32)OC1=O	2027750	LNGKXKYTGKDIEA-ZDUSSCGKSA-N	216.236	2.168	30	40	BEEB	
Cc1cc(C)nc(N/N=C\c2ccco2)n1	4718817	DNCSBJWSCQSVPI-GHXNOFRVSA-N	216.244	2.132	30	40	BEEB	
N#C[C@H]1CC=CCN1CCc1ccccc1	31960360	BGYYPGOXCRIAOA-CQSZACIVSA-N	212.296	2.383	30	40	BEEB	
CCN(CCC#N)Cc1cccc(NC(C)=O)c1	78993126	OZQNZTNCRPEVDH-UHFFFAOYSA-N	245.326	2.381	30	40	BEEB	
C#C[C@@H](C)OC(=O)c1nccc2ccccc12	98015900	IWOFWOSJFPBYGL-SNVBAGLBSA-N	225.247	2.413	30	40	BEEB	
CC1=CC(=O)/C(=C/Nc2cccc(F)c2)C(=O)O1	100754223	JNWNNINSZLJQQG-XFFZJAGNSA-N	247.225	2.151	30	40	BEEB	
CCSc1nc(N)c(C#N)c(CC(C)C)n1	225893147	YQVHBVKRDSLXCR-UHFFFAOYSA-N	236.344	2.241	30	40	BEEB	
CCN(CC)CC/N=C/c1ccccc1OC	1700399	BGOXHRICRGOEIC-NTCAYCPXSA-N	234.343	2.456	30	40	BEEB	
C(=N/n1cnnc1)\c1ccc2ccccc2c1	3091649	PDQXTYHHIQBEIK-LZYBPNLTSA-N	222.251	2.314	30	40	BEEB	
O=C[C@]12CC=CC[C@H]1[C@H]1CC=CC[C@H]1O2	4722058	XNYGOEGATLFFOX-YVECIDJPSA-N	204.269	2.255	30	40	BEEB	
C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@]3(C)C(=O)C=C[C@@]213	5080595	DAGAGXCQQYCLAE-RSBYAHFXSA-N	246.306	2.109	30	40	BEEB	
C=CCN[C@@H]1CCC[C@]1(CC=C)C(=O)OCC	13999971	DYOWEXSUOXNRBK-OCCSQVGLSA-N	237.343	2.440	30	40	BEEB	
N#CCCC/C(=N\O)C(=O)OCc1ccccc1	17289709	FLXVDHAITYCIPW-NTCAYCPXSA-N	246.266	2.254	30	40	BEEB	
COc1ccc2cc([C@@H](C)C(=O)NO)ccc2c1	28106903	RZCRNJWKSQLYQS-SECBINFHSA-N	245.278	2.457	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@]1(CC)c1ccccc1	32137490	FPLHOCCHNRXFEZ-WCQYABFASA-N	220.268	2.254	30	40	BEEB	
CC(C)(O)C#Cc1ccc([C@H]2NCCS2)cc1	55214710	DKJSEEQIBWJOKI-ZDUSSCGKSA-N	247.363	2.144	30	40	BEEB	
CC(C)n1cc(C#N)c(NC(=O)CC2CCC2)n1	84633142	MQUKKAWRSXGAQZ-UHFFFAOYSA-N	246.314	2.464	30	40	BEEB	
O=C(/C=C(\O)C(F)(F)F)c1ccco1	100491999	QVDATRAHKSAVQM-DAXSKMNVSA-N	206.119	2.467	30	40	BEEB	
CCOC[C@H](C)OC(=O)c1cccc(C#N)c1	190781454	QNEYDFROIGYQIV-JTQLQIEISA-N	233.267	2.140	30	40	BEEB	
CC1(C)OB(C2=CCC3(COC3)C2)OC1(C)C	953001853	PJHFRODDUIJKNY-UHFFFAOYSA-N	236.120	2.355	30	40	BEEB	
CCCCCCCCCOC[C@H](O)CO	2555645	PMMRWKHFAAVTRP-GFCCVEGCSA-N	218.337	2.107	30	40	BEEB	
CC1=NN=C(O)/C1=N\Nc1ccc(C)cc1	4301813	WCICUKIGRVGDHU-UHFFFAOYSA-N	216.244	2.109	30	40	BEEB	
Cc1ccc(-n2c(O)cc(C)c(C#N)c2=O)cc1	20031366	NKTGJVSPMFOLCO-UHFFFAOYSA-N	240.262	2.032	30	40	BEEB	
CC(C)(C)NCCC(=O)Nc1ccc(C#N)cc1	37395897	VFNLJNMIDPZKRN-UHFFFAOYSA-N	245.326	2.275	30	40	BEEB	
C=CCNC(=O)CSc1ccccc1F	39978324	RHMLPRGSFSLEOH-UHFFFAOYSA-N	225.288	2.220	30	40	BEEB	
N#C[C@H](CO)Cc1cccc(Br)c1	63064127	KBVGCCGILZJXJN-SECBINFHSA-N	240.100	2.124	30	40	BEEB	in-vitro
C[C@@H]1C[C@H]2O[C@@H]2CN1C(=O)OCc1ccccc1	113979955	PNXDCYNMWNKBAH-RAIGVLPGSA-N	247.294	2.185	30	40	BEEB	
C#Cc1cc(C(=O)OC)ccc1Br	604221510	FAEOHKLHXZSGFZ-UHFFFAOYSA-N	239.068	2.217	30	40	BEEB	
CC1(C)C[C@H](N)C[C@H](Oc2cnccc2C#N)C1	694575566	HUFBKPPHHVGDEE-NEPJUHHUSA-N	245.326	2.238	30	40	BEEB	
CCCCCCCCOC(=O)[C@H]1CCC(=O)N1	100505568	SXDPDVGGPOQXTM-LLVKDONJSA-N	241.331	2.169	30	40	BEEB	
CC[C@H]1CN(Cc2ccc(C#N)cc2)CCO1	35216060	FPSBBFMEQDRWHW-AWEZNQCLSA-N	230.311	2.169	30	40	BEEB	
CC(=O)C(CCC#N)(CCC#N)CCC#N	1729315	JEQZAEPYFGSAIF-UHFFFAOYSA-N	217.272	2.473	30	40	BEEB	
C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C#N)cc1	14908495	QTBPTCBJFMNTKA-KCJUWKMLSA-N	200.241	2.153	30	40	BEEB	
C#CCC(C)(C)COC(=O)C1=COCCC1	97376737	YZYCHCOVEYDODT-UHFFFAOYSA-N	222.284	2.273	30	40	BEEB	
CCC(CC)S(=O)(=O)/N=C(\O)C=C(C)C	73838461	WMJVRPZBUXHBOP-UHFFFAOYSA-N	233.333	2.428	30	40	BEEB	
CC1(C)COB(c2ccc(C=O)cc2)OC1(C)C	198088203	PDPJJXOQCJIWGW-UHFFFAOYSA-N	246.115	2.046	30	40	BEEB	
C[C@@H](O)CC#Cc1cc(F)c(F)c(F)c1	95632765	NSBWZSATUFPNJL-SSDOTTSWSA-N	214.186	2.226	30	40	BEEB	
N#Cc1ccc(NC(=O)C(F)(F)F)cc1	60867	VPJKIULOCQCMPV-UHFFFAOYSA-N	214.146	2.059	30	40	BEEB	biogenic
CCOC(=O)[C@H]1C(=O)C=C(C)C[C@@H]1c1ccco1	4784199	IJRVWWYLIACIIA-ZWNOBZJWSA-N	248.278	2.462	30	40	BEEB	
CC[C@H](C)[C@@H](C=O)NC(=O)OC(C)(C)C	11974813	YJAAJMSZVZJPOQ-DTWKUNHWSA-N	215.293	2.125	30	40	BEEB	
CC[C@@H](CC#N)NCc1ccc(C#N)cc1	37749085	BKSVUFBMUHCWIT-ZDUSSCGKSA-N	213.284	2.340	30	40	BEEB	
Cc1ccnc(C(=O)c2ccc(C#N)cc2)c1	45028610	NCXOCIFOADELQC-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
CC(C)(C)c1noc(OCCCCC#N)n1	89725303	PXVGEFFGKKZHSL-UHFFFAOYSA-N	223.276	2.440	30	40	BEEB	
N#C[C@H]1CSCCN1Cc1ccccc1	98095457	UOBSMRXPIHLNOO-LBPRGKRZSA-N	218.325	2.128	30	40	BEEB	in-vitro
N#CC1(C(=O)Nc2ccccc2F)CC1	156826950	CYPLNOMKVSQYFO-UHFFFAOYSA-N	204.204	2.068	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](C)n1cccn1	620312700	IFNWTHRDDAWGMT-RWMBFGLXSA-N	245.326	2.154	30	40	BEEB	
C#C[C@]12CCN(C(=O)OC(C)(C)C)C[C@@H]1C2	1083813036	XJLLVCIJEFPXMQ-GXFFZTMASA-N	221.300	2.267	30	40	BEEB	
O=C(NC1CCCCC1)/C(=N\O)c1ccccc1	206559	XKDPIUCQIMUFJU-SSZFMOIBSA-N	246.310	2.314	30	40	BEEB	
C=CCNC(=O)CSc1ccc(F)cc1	3125512	MKNRWMAPXAVCIX-UHFFFAOYSA-N	225.288	2.220	30	40	BEEB	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@]3(C)C(=O)C=C[C@@]213	5080598	DAGAGXCQQYCLAE-DLLSXHAQSA-N	246.306	2.109	30	40	BEEB	biogenic
N#Cc1cc([N+](=O)[O-])ccc1NCC1CC1	21021404	GBWRMHZBGFQXLT-UHFFFAOYSA-N	217.228	2.288	30	40	BEEB	
N#Cc1ccc2[nH]cc(CCCCO)c2c1	95829948	BZXNEONCFZGWDS-UHFFFAOYSA-N	214.268	2.355	30	40	BEEB	
CCCN(CCC#N)[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2	100988735	RAZGBHPWQYQJFF-RZFAJSLLSA-N	235.331	2.241	30	40	BEEB	
N#CC1(OC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)CCC1	107152308	KCJSTZKMZKBJJK-GARJFASQSA-N	219.284	2.412	30	40	BEEB	
C/N=C1/S/C(=C/c2ccccc2)C(=O)N1C	195759016	SVCFGDCMKBXLES-QZWQQMBISA-N	232.308	2.219	30	40	BEEB	
CS[C@@H]1CCN(C(=O)c2cccc(C#N)c2)C1	294451041	RXNULGOTBDIEON-GFCCVEGCSA-N	246.335	2.136	30	40	BEEB	
Cc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])o1	409064248	CTXISCTYGUAQKS-NTUHNPAUSA-N	246.226	2.337	30	40	BEEB	
CC1=C(C)C(=O)C(Cc2cccnc2)=C(C)C1=O	4541	IPGAFOVEIIWXFR-UHFFFAOYSA-N	241.290	2.429	30	40	BEEB	in-vivo
Cc1ccc(C#N)c(SC(C)(C)C(=O)O)n1	39068	DKKSCXGVYADFIJ-UHFFFAOYSA-N	236.296	2.217	30	40	BEEB	
N#CCC(=O)OCCCc1ccccc1	1687390	JSZPVLCUIXSKOW-UHFFFAOYSA-N	203.241	2.076	30	40	BEEB	
CSC1=C(O)c2ccccc2C(=O)C1=O	4972297	HNZUCGZAMRCFQH-UHFFFAOYSA-N	220.249	2.042	30	40	BEEB	
CCCC[C@H](ON=C(C)C)C(=O)OC	5553380	DOQMKQOIAIMKRO-VIFPVBQESA-N	201.266	2.131	30	40	BEEB	in-vitro
CCCOc1ccc(CNC(=O)CC#N)cc1	11801141	LFYNKQPUNIPJFV-UHFFFAOYSA-N	232.283	2.005	30	40	BEEB	
CCO/C=N/N=C(\C)c1cnc2ccccc2n1	16681955	VWEHZZJQUYREOB-SVGWRPMHSA-N	242.282	2.419	30	40	BEEB	
C=CCNC(=O)CCC(=O)c1ccc(C)s1	36394600	WWNBHKRHQPJCCF-UHFFFAOYSA-N	237.324	2.322	30	40	BEEB	
C=CCOc1ccc(CN2CCC[C@@H]2CO)cc1	92470686	OFXDFFTZMCKBDZ-CQSZACIVSA-N	247.338	2.208	30	40	BEEB	
NC(=O)c1ccccc1/N=C\c1ccccc1O	101498982	QKIRYDVOAWCTIC-SXGWCWSVSA-N	240.262	2.242	30	40	BEEB	
C/C=C/C(=O)c1ccc(N2CCOCC2)cc1	575242964	MMWYQLKFOFDSLM-NSCUHMNNSA-N	231.295	2.282	30	40	BEEB	
CC[C@H](C(=O)N(CC#N)CC#N)c1ccccc1	2739591	YRFRXQGEOVMTEJ-ZDUSSCGKSA-N	241.294	2.056	30	40	BEEB	
N#Cc1ccc(Cc2cnc(N)s2)cc1	12505779	NUWMUMONNDCDEZ-UHFFFAOYSA-N	215.281	2.188	30	40	BEEB	
C=CCN(CC=C)CC[C@H]1CCCNC1	42783354	CFPMVHTVDCMLRQ-CYBMUJFWSA-N	208.349	2.050	30	40	BEEB	
N#Cc1cc(Br)cc(F)c1O	91302085	FWBWMUKWNHRVEE-UHFFFAOYSA-N	216.009	2.165	30	40	BEEB	
CCc1nc2ccccc2n1/N=C/[C@@H]1CCOC1	95946979	FFYAKJXESKGKMS-ZRRZQRFHSA-N	243.310	2.469	30	40	BEEB	
C=CCOc1ccc(CN(C)[C@@H](C)CN)cc1	97162644	VQVYZGKSYHFDEC-LBPRGKRZSA-N	234.343	2.030	30	40	BEEB	
CCc1cnccc1C(=O)O[C@H](CC)CC#N	195577107	MPEKGDYLXYMRFB-LLVKDONJSA-N	232.283	2.493	30	40	BEEB	
Cc1ccc(COc2noc(N)c2C#N)cc1C	225849905	SLVYIKRYAQOQQH-UHFFFAOYSA-N	243.266	2.324	30	40	BEEB	
CCN1CCC(NCc2cccc(C#N)c2)CC1	37979041	JWEVRCHDJUNXQU-UHFFFAOYSA-N	243.354	2.132	30	40	BEEB	
CC(C)(C)OC(=O)NC1(CC=O)CCC1	39169583	UVJYFDDCGTTXGT-UHFFFAOYSA-N	213.277	2.023	30	40	BEEB	
CC(C)[C@@](C)(C#N)NC(=O)Cc1cccs1	58169335	JZVGXVLAKUOURA-GFCCVEGCSA-N	236.340	2.345	30	40	BEEB	
C=CCNC(=O)Nc1ccc2cnn(CC)c2c1	58307574	NKULYXXBZPBYMO-UHFFFAOYSA-N	244.298	2.364	30	40	BEEB	
COc1ccc(C(=O)/C=C/N(C)C)cc1F	58836493	RADDJOHWGHJJKO-VOTSOKGWSA-N	223.247	2.092	30	40	BEEB	
C#CCCN(C)CC(=O)Nc1cc(F)ccc1C	72283959	PKVOZEDZJMXDHD-UHFFFAOYSA-N	248.301	2.028	30	40	BEEB	
COc1ccccc1C[C@H](C)N(C)CC#N	88194831	OUBWHQJZEITPEL-NSHDSACASA-N	218.300	2.082	30	40	BEEB	
C[C@@H](CC(=O)N1CCC(C#N)CC1)C1CC1	95957148	RYQUBBWSARMRQE-JTQLQIEISA-N	220.316	2.185	30	40	BEEB	
C#C[C@H](C)OC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1	96442426	YFHZNQXBMPOHIM-ZWKOPEQDSA-N	232.254	2.494	30	40	BEEB	
CCCCCCCCCN(CCO)CCO	103008390	MQQOMRLSOSUMIX-UHFFFAOYSA-N	231.380	2.024	30	40	BEEB	
N#Cc1ccncc1OCC1CC=CC1	585652505	OIURNNVRMFIWHG-UHFFFAOYSA-N	200.241	2.298	30	40	BEEB	
CC(=O)N[C@]1(C)CC[C@@H](C(C)(C)C#N)C1	93496	RWTOSKRDSSDWMN-ZYHUDNBSSA-N	208.305	2.231	30	40	BEEB	
N=C(/N=C1\NCCS1)C(Cl)(Cl)Cl	5847014	GJQZZCNTSRCZJX-UHFFFAOYSA-N	246.550	2.026	30	40	BEEB	
O=C(CO/N=C/c1ccccc1)N1CCCCC1	6222648	IBKNUQZKGSJVSV-RVDMUPIBSA-N	246.310	2.050	30	40	BEEB	
Cn1cnnc1S/C=C\C(=O)c1ccccc1	16382659	VGIZGERZMAZSFC-FPLPWBNLSA-N	245.307	2.304	30	40	BEEB	
O/N=C/c1cccc(OCc2cccnc2)c1	20457171	YSEWNGORSFRMGB-OQLLNIDSSA-N	228.251	2.469	30	40	BEEB	in-vitro
Cc1c(Cl)cccc1N1CC(=O)[C@H](C#N)C1	72206684	NHDFFVLDBZRCAU-SECBINFHSA-N	234.686	2.177	30	40	BEEB	
C/N=C(/NCC1(c2ccccc2)CC1)NC(C)C	72283259	HBAIPQWJWFCOKJ-UHFFFAOYSA-N	245.370	2.292	30	40	BEEB	
CC[C@@H](C)S(=O)(=O)/N=C(\O)c1ccccc1	97107191	GBVFCULLYOJPTQ-SECBINFHSA-N	241.312	2.120	30	40	BEEB	
C=CCCC[C@@H](C)Sc1n[nH]c(N)n1	97378347	BCEPRIDVDZRMRA-SSDOTTSWSA-N	212.322	2.224	30	40	BEEB	
CC(C)[C@@H](C)NC(=O)COc1ccccc1C#N	3602013	MNZJEKHBOVCUKD-LLVKDONJSA-N	246.310	2.098	30	40	BEEB	
COc1ccc(-c2csc(N)n2)cc1CC#N	3888922	UWILBORHCWBAPY-UHFFFAOYSA-N	245.307	2.467	30	40	BEEB	
Sc1nncn1/N=C/C=C\c1ccccc1	5411264	CQZGBEUPORXQLS-PZADHXCOSA-N	230.296	2.114	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC(=O)C=C(C)[C@@H]3C[C@@H]12	6634436	VTEFIBXQBGMXNK-RMRHIDDWSA-N	246.306	2.420	30	40	BEEB	
CN(C)C(=S)SCCCCC#N	7982390	XUQOQWXFNHKSAF-UHFFFAOYSA-N	202.348	2.260	30	40	BEEB	
COc1ccccc1C(=O)/C(C(C)=O)=C(\C)O	16136424	OZIJYKJLDBFEIQ-XYOKQWHBSA-N	234.251	2.299	30	40	BEEB	
CCN(CC)c1cc(C)c(/C=N/O)cn1	72223250	UJNXYMFCRLBMGX-MDWZMJQESA-N	207.277	2.044	30	40	BEEB	
CC1(C)[C@@H]2C[C@@H]1CC=C2COC[C@@H]1CO1	100437769	RBGNHUKDHOJNTP-QJPTWQEYSA-N	208.301	2.394	30	40	BEEB	in-vitro
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1n1nnc2ccccc21	100950299	WOCIXQSQOSDECI-PZOVHJICSA-N	242.282	2.233	30	40	BEEB	
C=CCOc1c(C(=O)O)ccn2cccc12	217657479	BBDHJCRJTKECGT-UHFFFAOYSA-N	217.224	2.202	30	40	BEEB	
C=CCOc1c(C#N)cc([N+](=O)[O-])cc1OCC	225291436	GYBRLWATGKHHRO-UHFFFAOYSA-N	248.238	2.430	30	40	BEEB	
COc1cccc(-c2cc(C#N)on2)c1	376554	AUVHLFYHHHESGR-UHFFFAOYSA-N	200.197	2.222	30	40	BEEB	
C=CCN(CC=C)C(=O)Cc1ccccc1OC	1057749	IWGOLNXNBHUPPH-UHFFFAOYSA-N	245.322	2.438	30	40	BEEB	
CN(C)CCC(=O)/C=C/c1ccccc1	1724535	JLWRSVWWZYOKTL-CMDGGOBGSA-N	203.285	2.221	30	40	BEEB	
C#CCN1CCc2cc(OC)c(OC)cc2[C@@H]1C	19312873	IIRXVYCZSANUBQ-NSHDSACASA-N	245.322	2.256	30	40	BEEB	biogenic
Cc1ccccc1SC/C(O)=N/c1ncn[nH]1	23143448	OUFSRNWPZNRBAK-UHFFFAOYSA-N	248.311	2.493	30	40	BEEB	
CC[C@](C#N)(C(=O)OC)c1ccccc1	26892313	QCQKFMJKGAXAMV-GFCCVEGCSA-N	203.241	2.031	30	40	BEEB	
N#Cc1ncn(Cc2cccc(Cl)c2)c1C#N	39347140	STBBEWFYPQAJFP-UHFFFAOYSA-N	242.669	2.328	30	40	BEEB	
CCN(CCC#N)C[C@@H](O)c1ccc(C)cc1	76015939	HALDWMXAWFNODV-CQSZACIVSA-N	232.327	2.264	30	40	BEEB	
CC(=O)/C(=N/Nc1ccccc1)N1CCCCC1	103578066	NALFAXXTLNZJAC-PEZBUJJGSA-N	245.326	2.487	30	40	BEEB	
C[C@@H]1C[C@]2(C)O[C@H]2CN1C(=O)OC(C)(C)C	252478534	APAFUXXZWJMJFL-PTRXPTGYSA-N	227.304	2.173	30	40	BEEB	
COC1=CC(=O)[C@H]2CC=C(C)C[C@]2(C)C1=O	1600187	OKNMBZHNQLZKAQ-RNCFNFMXSA-N	220.268	2.031	30	40	BEEB	
CC#CCOC[C@@H]1CN(c2ccccc2)C(=O)O1	5159619	WADXSJPFEUNTFV-ZDUSSCGKSA-N	245.278	2.052	30	40	BEEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCCCCC1	5621514	SGPMTQRECRYWLQ-SRLDTDKHSA-N	222.332	2.491	30	40	BEEB	
C=CCc1c(Cl)nc(N)nc1Cl	38337530	HVVISMTVDBCRHK-UHFFFAOYSA-N	204.060	2.094	30	40	BEEB	
N#CCSCC(=O)Nc1cc(F)cc(F)c1	44917073	LFJZCRLWESSCNQ-UHFFFAOYSA-N	242.250	2.160	30	40	BEEB	
CO/N=C(\O)[C@H]1CCCN1Cc1ccccc1	49478397	NXNJFACNMCLURA-GFCCVEGCSA-N	234.299	2.169	30	40	BEEB	
C/N=C(/NCC1CC1)N[C@H](C)c1ccccc1	71804081	RPDXMRHUPKCVGG-LLVKDONJSA-N	231.343	2.323	30	40	BEEB	
C=CC/N=C(\N)Nc1ccc(OC)c(Cl)c1	72272393	PBHJZJUTSZKLJD-UHFFFAOYSA-N	239.706	2.261	30	40	BEEB	
N#C[C@@H]1CSCCN1Cc1ccccc1	98095458	UOBSMRXPIHLNOO-GFCCVEGCSA-N	218.325	2.128	30	40	BEEB	in-vitro
N#Cc1ccncc1N1C[C@H]2CCC[C@H]2C1	159827480	WLYCADFFHZFBAI-TXEJJXNPSA-N	213.284	2.190	30	40	BEEB	
C=CCOC(=O)c1cc(N)ccc1N1CCCC1	226278489	VEWLZJJAAOBPJR-UHFFFAOYSA-N	246.310	2.212	30	40	BEEB	
N#Cc1cncc(Oc2cccc(CO)c2)c1	685937893	ZOIRIAVWOFVACM-UHFFFAOYSA-N	226.235	2.238	30	40	BEEB	
C[Si](C)(C)C#Cc1ccc2c(n1)OCCN2	725327816	RDAFJNJWBZMZNZ-UHFFFAOYSA-N	232.359	2.115	30	40	BEEB	
CC1=C[C@@H](C)[C@H](/C=N/n2cnnc2)[C@H](C)C1	4763518	UAUNHPQNZAJKTA-DUGLFAIXSA-N	218.304	2.350	30	40	BEEB	
Cc1cccc(C(=O)ON=C2CCN(C)CC2)c1	5364346	CNAGZHSACQJYGZ-UHFFFAOYSA-N	246.310	2.233	30	40	BEEB	
CC(=O)N1C(C)(C)CC(=NO)CC1(C)C	5518126	XAMGXADFOPMDBC-UHFFFAOYSA-N	212.293	2.016	30	40	BEEB	
CC(C)(C)c1cc(/C=N\O)c(O)c(/C=N\O)c1	15007654	UUJUKMPEQNKKLB-POIBIGJCSA-N	236.271	2.306	30	40	BEEB	
CCC(=O)[C@@H](C#N)c1ccccc1OC	36931163	BRPLMIBVDOJEOA-JTQLQIEISA-N	203.241	2.281	30	40	BEEB	
COc1ccc(C(=O)/C=C/NC(C)C)cc1OC	408919956	FTXKRNZCYGZFSB-BQYQJAHWSA-N	249.310	2.398	30	40	BEEB	
CCc1ccc(OCCOC[C@H]2CO2)cc1	2454847	JGWDGZRBHRSZIU-ZDUSSCGKSA-N	222.284	2.043	30	40	BEEB	
Cc1cccc(N/C(S)=N/CCCO)c1C	2783871	WZENFBMXAUPFEC-UHFFFAOYSA-N	238.356	2.384	30	40	BEEB	
O=C1CSC(=S)N1N=C1CCCCC1	6295528	UOLBQTZAOMRGBA-UHFFFAOYSA-N	228.342	2.167	30	40	BEEB	
C#Cc1cccc(NC(=O)c2ccccn2)c1	12874205	HVVWVISUQSFMIK-UHFFFAOYSA-N	222.247	2.315	30	40	BEEB	
C=CCNC(=O)Nc1ccccc1COC	46033251	HFQRRLWGYIUWIO-UHFFFAOYSA-N	220.272	2.141	30	40	BEEB	
N/C(=N\O)c1cc(Cl)ccc1Cl	89261747	GWKVXKWWONLJLZ-UHFFFAOYSA-N	205.044	2.088	30	40	BEEB	
CCCNC(C)=C1C(=O)c2ccccc2C1=O	100423990	TURJUVMSHWLMSS-UHFFFAOYSA-N	229.279	2.339	30	40	BEEB	
C#CCn1/c(=N/C(=O)CC)sc2ccccc21	100875194	SOOCUOKBLTVIFD-YPKPFQOOSA-N	244.319	2.173	30	40	BEEB	
CC(C)=C1C(=O)CN(c2ccc(C)cc2)C1=O	217440912	OZZSDCPAJGIOQX-UHFFFAOYSA-N	229.279	2.247	30	40	BEEB	
CCCOc1c(C#N)cc(F)cc1[N+](=O)[O-]	225286429	YCYNMJYSLUFCMV-UHFFFAOYSA-N	224.191	2.394	30	40	BEEB	
COc1ccc(-c2cc(C#N)ncn2)cc1	409436697	WHBLGLSOFHGZBT-UHFFFAOYSA-N	211.224	2.024	30	40	BEEB	
N#Cc1cc(-c2ccc(N)cc2)ccc1N	1244114885	JLUSURSMJOXXAH-UHFFFAOYSA-N	209.252	2.390	30	40	BEEB	
C=CCCn1nc(-c2ccccc2)oc1=O	1615965	QDHZOXMEMBNEMB-UHFFFAOYSA-N	216.240	2.079	30	40	BEEB	
C[C@@H](Oc1ccccc1)C(=O)/C=C/N(C)C	3016452	LBVHCCRCTWKYHH-PBQZMEPESA-N	219.284	2.098	30	40	BEEB	in-vitro
C=CCNC(=S)N1CCCC[C@H]1CC	13829394	GWNRHINOCWJIIS-SNVBAGLBSA-N	212.362	2.311	30	40	BEEB	
C[C@H]1CCCCN1c1ncccc1C#N	19472394	OTUOHQXBGFLVGY-JTQLQIEISA-N	201.273	2.332	30	40	BEEB	
CC(C)C[C@@H](/N=C/c1ccccc1O)C(=O)O	22063007	HATBSGBCPLJYAR-GYBQTFJISA-N	235.283	2.310	30	40	BEEB	
COc1cccc([C@H]2C[C@@H]2C=O)c1OC	75422313	SMKZTFUZGSWGSK-SCZZXKLOSA-N	206.241	2.006	30	40	BEEB	
C/C(=N/O)c1cccc(Oc2ncccn2)c1	96298944	XCZLNKOQPFLURY-DHDCSXOGSA-N	229.239	2.467	30	40	BEEB	
CN(CCc1ccncc1)c1ccc(C#N)nc1	149386805	HXMIXMHESYLUHY-UHFFFAOYSA-N	238.294	2.027	30	40	BEEB	
N#Cc1ccc(NCc2c(F)cccc2F)nn1	301973378	UWJLODJGGIRPDO-UHFFFAOYSA-N	246.220	2.239	30	40	BEEB	
Cn1c(N)c(C#N)c(C#N)c1-c1ccccc1	535194	YZQPDLLNRHJSDZ-UHFFFAOYSA-N	222.251	2.018	30	40	BEEB	
CCOC(=O)[C@](C)(C#N)[C@H]1C=CCCC1	1716611	TVVDQXHEBRFNAA-CMPLNLGQSA-N	207.273	2.436	30	40	BEEB	
C=CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O	34493377	WPKPUPUWFHDYRR-SECBINFHSA-N	243.303	2.321	30	40	BEEB	
CN(C)Nc1oc(-c2ccccc2)nc1C#N	96346063	OHPIKXUFDATMQC-UHFFFAOYSA-N	228.255	2.102	30	40	BEEB	
O=C1C2=C(O)CCC(O)=C2C(=O)c2ccccc21	100050553	XVGQSHVTYJLKSM-UHFFFAOYSA-N	242.230	2.484	30	40	BEEB	
C=CC(C)(C)[C@H](NCc1ccccc1)C(=O)O	199555139	NJWSQDPXPZJCHF-GFCCVEGCSA-N	233.311	2.442	30	40	BEEB	
N#C[C@@H]1CNC[C@@H]1c1ccc(Cl)cc1	259835538	XVELRIRIOAPYDD-MWLCHTKSSA-N	206.676	2.167	30	40	BEEB	
C=CCOc1ccc(Cl)cc1C(N)=O	11112958	HWBIRMHUKMPKCV-UHFFFAOYSA-N	211.648	2.004	30	40	BEEB	
C(#Cc1ccccc1)COCN1CCCCC1	3040387	ZSYZJHWVJRYKGH-UHFFFAOYSA-N	229.323	2.498	30	40	BEEB	
C#CCNC(=O)NCc1cccc2ccccc12	63798128	VXQRYRIDIBPGET-UHFFFAOYSA-N	238.290	2.272	30	40	BEEB	
C=C(C)COCCNc1cccc(C)n1	97163370	JCYIFWNEVJFWDO-UHFFFAOYSA-N	206.289	2.395	30	40	BEEB	
C=C(C)C(=O)N1C[C@@H](C)C(=O)Nc2ccccc21	82087146	MESKLOSVUVMDBP-SNVBAGLBSA-N	244.294	2.184	30	40	BEEB	
COc1ccc(NC(=O)C(C)(C)C#N)cc1OC	42091421	MNOSAWLETUICNM-UHFFFAOYSA-N	248.282	2.192	30	40	BEEB	
C=C[C@H](C)NC(=O)c1cccc(OC(C)C)n1	96484414	WTVTVDQYULIWEP-JTQLQIEISA-N	234.299	2.173	30	40	BEEB	
Cc1ccc(/C=N/c2ccc(C(N)=O)cc2)o1	297993	FCRRFLOGIPEVND-OVCLIPMQSA-N	228.251	2.438	30	40	BEEB	
C(=N/n1nnc(-c2ccccc2)n1)\c1ccccc1	1577954	GPYIRVHJVCDUQC-RVDMUPIBSA-N	249.277	2.222	30	40	BEEB	
COc1ccc(/C=C/C(=O)[C@H](C)CN(C)C)cc1	1590721	DPCBUFVPWPRVLC-OFFHKIPUSA-N	247.338	2.475	30	40	BEEB	
CC(C)CNC1=CC(=O)c2ccccc2C1=O	4771930	NSFYHPSEVNGFRN-UHFFFAOYSA-N	229.279	2.195	30	40	BEEB	
Cc1nn(-c2ccccc2)c(O)c1CCC#N	100105946	RELSYUJXVDYUNP-UHFFFAOYSA-N	227.267	2.343	30	40	BEEB	
SCCSCCSCCS	5259888	MXTOXODEXBYZFX-UHFFFAOYSA-N	214.446	2.312	30	40	BEEB	
ON=C1c2ccccc2C(=NO)c2ccccc21	6576273	RFNBPGZNARQUMR-UHFFFAOYSA-N	238.246	2.453	30	40	BEEB	
C=CCNC(=S)Nc1cccnc1Cl	7571108	JQFHYKWKIWSJCZ-UHFFFAOYSA-N	227.720	2.207	30	40	BEEB	
C#CCN1CCN(c2cccc(Cl)c2)CC1	20219269	FHBIXLFPUKVRDL-UHFFFAOYSA-N	234.730	2.095	30	40	BEEB	
C=C(C)CN(CCO)Cc1ccccc1OC	69492651	OHWPGDCHATWDQP-UHFFFAOYSA-N	235.327	2.066	30	40	BEEB	
N#Cc1cccc(Cl)c1N1CCC[C@@H](O)C1	78601744	KDZQSCFHBFZKKH-SNVBAGLBSA-N	236.702	2.173	30	40	BEEB	
CC(C)CC1(C/N=C(\N)N(C)C)CCCC1	87001788	CIHRJEWUTMUYFF-UHFFFAOYSA-N	225.380	2.469	30	40	BEEB	
CC[C@@H](C)S(=O)(=O)/N=C(\O)c1occc1C	97107189	LFHPEVQFTGVEDY-MRVPVSSYSA-N	245.300	2.021	30	40	BEEB	
C=CCN(C(=O)c1cnsn1)c1ccccc1	107949766	LYTRIABZKJVJMS-UHFFFAOYSA-N	245.307	2.371	30	40	BEEB	
CN(Cc1ccccc1F)C(=O)C1(C#N)CC1	156869073	FUOZSTDAIBKFJG-UHFFFAOYSA-N	232.258	2.088	30	40	BEEB	
N#Cc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1Cl	225727128	NGHWNMGEGAFWFC-UHFFFAOYSA-N	227.563	2.028	30	40	BEEB	
CCc1ccsc1C(=O)N[C@H](C#N)CC	69587982	GOOCHIXKDNWGPW-VIFPVBQESA-N	222.313	2.342	30	40	BEEB	
C/C(O)=N/c1nc(-c2ccc(C)s2)n[nH]1	58328060	NEWYYCADNZWDJF-UHFFFAOYSA-N	222.273	2.450	30	40	BEEB	
C[C@H](C#N)NC(=O)CCn1ccc2ccccc21	65626865	XRNFBFCNLFRQFG-LLVKDONJSA-N	241.294	2.060	30	40	BEEB	
CCCCCCCSc1nc(N)cc(=O)[nH]1	8829117	HSQQNLBVOVGTFS-UHFFFAOYSA-N	241.360	2.415	30	40	BEEB	
N#CCCCCN1CCC[C@@H]1Cn1cccn1	71875745	IPKGSJBMXQWZFR-CYBMUJFWSA-N	232.331	2.041	30	40	BEEB	
CCC(C)(C)NC(=O)c1ccc(C#N)c(C)n1	32815941	BGOWKOBQIDUTDL-UHFFFAOYSA-N	231.299	2.180	30	40	BEEB	
CCCCCCC[C@H](O)CCC(=O)NC	205423340	ZUIQVNZALRFPGZ-NSHDSACASA-N	215.337	2.234	30	40	BEEB	
Cc1ccc(S(=O)(=O)OC[C@@H](C)F)cc1	142854076	SEUJHBQBZYPTAF-SECBINFHSA-N	232.276	2.058	30	40	BEEB	
C=CCN1CCN(c2cccc(C)c2)CC1	40017920	QGNTZEJIQMEICD-UHFFFAOYSA-N	216.328	2.303	30	40	BEEB	
C=CCn1c(=N)sc2cc3c(cc21)OCCO3	100968551	XYHJFUBXIGRUJA-UHFFFAOYSA-N	248.307	2.139	30	40	BEEB	
C=CCOC[C@@H](O)CN(CCCC)CCCC	1604130	NYVHLABFRTXODG-AWEZNQCLSA-N	243.391	2.452	30	40	BEEB	
Cc1nc(C#N)c(N/N=C/c2ccccc2)o1	4276514	OKIMEYMRHOPEFF-RIYZIHGNSA-N	226.239	2.301	30	40	BEEB	
CC/N=C(/S)Nc1cccc([N+](=O)[O-])c1	8687634	RLSRYPAXAQWWKL-UHFFFAOYSA-N	225.273	2.312	30	40	BEEB	
CCCCOc1cccc(C/N=C(/N)N(C)C)c1	72272449	ACMJMCOPMNYPNS-UHFFFAOYSA-N	249.358	2.242	30	40	BEEB	
CCCCCCC[C@H](O)CC(=O)OC	85843357	UBVACUZVNTVHTE-JTQLQIEISA-N	202.294	2.271	30	40	BEEB	in-vitro
C=C(C)CN1CCN(c2ccccc2)CC1	39987660	ISSRVLXLDPLNGC-UHFFFAOYSA-N	216.328	2.385	30	40	BEEB	
N#CC1CCN(C2CCSCC2)CC1	259990288	NAZCWEPVCVFSJA-UHFFFAOYSA-N	210.346	2.118	30	40	BEEB	
C=CCOc1ccc(C(=O)OC)cc1C(C)=O	85390014	MDHXASZLOVFHAB-UHFFFAOYSA-N	234.251	2.241	30	40	BEEB	
C#CC[C@@H](C)OC(=O)c1cccc(C#N)c1	83787122	LYRIBZMHNWMOHW-SNVBAGLBSA-N	213.236	2.127	30	40	BEEB	
COC(=O)[C@]1(C)O[C@@]1(C)c1ccc(F)cc1	85657820	XMMKLBBMJNMFOG-RYUDHWBXSA-N	224.231	2.003	30	40	BEEB	
Cc1cc(B2OC(C)(C)C(C)(C)O2)oc1C	199594698	QRDSPWHVPCTWNF-UHFFFAOYSA-N	222.093	2.196	30	40	BEEB	
C=CCN1CC[C@H]2[C@H]1CCN2c1cccc(C)n1	96184329	CBAHGPIDRMSOFJ-KGLIPLIRSA-N	243.354	2.229	30	40	BEEB	
CC(=O)N[C@H](C#N)c1ccc(Cl)cc1	1397913	DDZRYUYUKAQTMR-SNVBAGLBSA-N	208.648	2.041	30	40	BEEB	
C=CCNC(=S)N[C@H](C)c1ccccc1	3162973	ZIBGEZHZKJJINO-SNVBAGLBSA-N	220.341	2.398	30	40	BEEB	
CC(=O)O[C@@H]1CCCC2=CC(=O)CC[C@]21C	5369647	IZUFGEIDJGKEJU-CHWSQXEVSA-N	222.284	2.398	30	40	BEEB	biogenic
C=CCNC(=O)Nc1ccc(C)cc1F	40526217	XDUQEHACHGHCFR-UHFFFAOYSA-N	208.236	2.442	30	40	BEEB	
C#CCN(Cc1cccs1)C[C@H]1CCCO1	65621864	JDQWXZAZPITUFQ-GFCCVEGCSA-N	235.352	2.362	30	40	BEEB	
C=CCNc1nc2c(s1)[C@H]1CC[C@@H](C2)N1C	72397400	ULCITPUEXXUFML-WCBMZHEXSA-N	235.356	2.432	30	40	BEEB	
O/N=C1/[C@@H]2CC[C@H](N3CCCCC3)[C@H]1CC2	136264759	DNJLSRXQFNVVOH-AFDVRDQSSA-N	222.332	2.491	30	40	BEEB	
C#CCSc1ccc(OC)c(C(=O)O)c1	218301065	ZHTVEEFLSDUHFW-UHFFFAOYSA-N	222.265	2.119	30	40	BEEB	
CN(C)/C=C/C(=O)c1cc(Cl)ccc1O	26461577	HVRGJVQUOZZZAS-AATRIKPKSA-N	225.675	2.304	30	40	BEEB	
C[C@@H]1S/C(=N\c2ccc(F)cc2)NC1=O	8535388	VOGWKEAOZLLKQT-LURJTMIESA-N	224.260	2.065	30	40	BEEB	
N#Cc1cccc([C@H](N)C(F)(F)F)c1	72191401	OJYOZXKVJNIVGO-QMMMGPOBSA-N	200.163	2.120	30	40	BEEB	
CC#CCn1ccc2cc(OC)c(F)cc2c1=O	97144643	BMCFMVAQDLKAON-UHFFFAOYSA-N	245.253	2.173	30	40	BEEB	
C=C(Cl)CN1CCC(C2(C)OCCO2)CC1	95432283	IXDXHDMNQYAUDI-UHFFFAOYSA-N	245.750	2.214	30	40	BEEB	
N#Cc1cccc(C(=O)[C@@H]2CCC[C@H]2C(=O)O)c1	43879169	KFDRXXPMKDARCE-VXGBXAGGSA-N	243.262	2.242	30	40	BEEB	
CCCCc1nn(CC(C)C)c(N)c1C#N	225834128	RUVBBJNRCCPTSP-UHFFFAOYSA-N	220.320	2.336	30	40	BEEB	
N#Cc1nccn1COC(=O)OC1CCCCC1	97375613	PYLKUSIMODLDIP-UHFFFAOYSA-N	249.270	2.198	30	40	BEEB	
C=CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	254485658	JJPZHGIYUVFTGG-UHFFFAOYSA-N	236.187	2.087	30	40	BEEB	
C/C(=N/Nc1ccc(Cl)cc1)C(=O)O	17149444	BFRDBVHWNKDMOG-WDZFZDKYSA-N	212.636	2.212	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1cccnc1	620306955	UFDIURDMDKETOO-OKILXGFUSA-N	242.322	2.334	30	40	BEEB	
CC(C)(C)N/N=C/c1ccc([N+](=O)[O-])cc1	3254605	MYFPSYXIQIUHBK-XYOKQWHBSA-N	221.260	2.317	30	40	BEEB	
CCOC(=O)/C(=C\c1ccc(OC)cc1)C(C)=O	5723023	MXDVNECCWOURRH-LCYFTJDESA-N	248.278	2.231	30	40	BEEB	
C=CCNC(=S)Nc1cccc(C#N)c1	6238079	VRIDDDVSNNPVOG-UHFFFAOYSA-N	217.297	2.031	30	40	BEEB	
CCCCN(C)c1ccccc1/C(N)=N/O	20075887	IBNWCZXWPRXPMK-UHFFFAOYSA-N	221.304	2.017	30	40	BEEB	
C=C(C)CN(CC)C(=O)c1ccnc(N(C)C)c1	40513601	NRLUFAXAOFWRDQ-UHFFFAOYSA-N	247.342	2.186	30	40	BEEB	
CCNC(=S)N[C@@H](C)c1ccc(C#N)cc1	41734986	KJZVPVUREJULOY-VIFPVBQESA-N	233.340	2.103	30	40	BEEB	
C/C=C/C=C/C(=O)NCC#Cc1ccccc1	42062111	XNAUKXMBRMXUBO-AYFNZWQASA-N	225.291	2.287	30	40	BEEB	
COc1cccc([C@@H]2C[C@@H]2C=O)c1OC	75422312	SMKZTFUZGSWGSK-PSASIEDQSA-N	206.241	2.006	30	40	BEEB	
N#CC1(c2ccc3c(c2)OCO3)CCC(=O)CC1	77392203	UXUMSGREKPIVCL-UHFFFAOYSA-N	243.262	2.320	30	40	BEEB	
CCC(=O)OCC#Cc1cc(F)c(F)c(F)c1	95632750	FJTDHCSYBJERDE-UHFFFAOYSA-N	242.196	2.409	30	40	BEEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)N1CCOCC1)C2	100834788	BZGLHVPNFHBBSX-DOMZBBRYSA-N	249.354	2.228	30	40	BEEB	
CO[C@@H]1CCCC[C@H]1Nc1ccc(C#N)nc1	195535369	WNAABDKAVPSWJN-CHWSQXEVSA-N	231.299	2.323	30	40	BEEB	
N#Cc1c(OCc2cccc(Cl)c2)noc1N	225849805	NRWVFUASAVQWQU-UHFFFAOYSA-N	249.657	2.361	30	40	BEEB	
CCCCCc1c(N)cc(C#N)n1CCOC	225853646	NDUDCRFOEGMCHW-UHFFFAOYSA-N	235.331	2.321	30	40	BEEB	
CCOC(=O)c1cc(C)c(C#N)c(=S)[nH]1	344300	PBLPIUWVQNYMPI-UHFFFAOYSA-N	222.269	2.101	30	40	BEEB	
CCOc1ccc(/C=C/C(=O)[C@]2(C)CO2)cc1	517774	NHRUZPOCBSDVRH-MRZGDXHCSA-N	232.279	2.457	30	40	BEEB	biogenic
COc1cc2c(cc1OC)C(C#N)=NC(C)(C)C2	4126177	HKIKHCWIOYZUTN-UHFFFAOYSA-N	244.294	2.351	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3C[C@H]12	6481532	UQNONRHPSCIIJO-SKVKQCJPSA-N	246.306	2.420	30	40	BEEB	biogenic,in-vitro
NC(=O)c1ccccc1/N=C/c1ccccc1O	18143366	QKIRYDVOAWCTIC-CXUHLZMHSA-N	240.262	2.242	30	40	BEEB	
CC[C@@H](C)NC(=O)CCc1ccc(C#N)cc1	32845971	NDHBGVZKIFMWHU-LLVKDONJSA-N	230.311	2.406	30	40	BEEB	
c1ccc(CN2CCC[C@]3(CO3)C2)cc1	34133360	WZRMTDGROJMJMO-CYBMUJFWSA-N	203.285	2.051	30	40	BEEB	
CCOc1cccc(C(=O)N(C)[C@@H](C)CC#N)c1	69849245	SRLSSDQONMOGKW-NSHDSACASA-N	246.310	2.459	30	40	BEEB	
N#C[C@H](c1ccccc1)[C@H]1CCCCN1	71372541	YDGDHTYZTPBCLZ-CHWSQXEVSA-N	200.285	2.436	30	40	BEEB	in-vitro
O=C(OCc1ccccc1)N1CC[C@@H](S)C1	79437006	IZUWUCSKOHVJSO-LLVKDONJSA-N	237.324	2.327	30	40	BEEB	
C[C@H](CC#N)N1CC[C@H](CNc2ccccn2)C1	97200710	YYTHCYZDZCZJND-CHWSQXEVSA-N	244.342	2.118	30	40	BEEB	
CC1(C)[C@@H]2CC=C(/C=N/n3cnnc3S)[C@@H]1C2	103391214	JTACCLKAIXNVEY-DREFNJDFSA-N	248.355	2.393	30	40	BEEB	
CC#CCOC(=O)c1ccc(-n2ccnc2)cc1	181203448	GXUXQOXMKMLTKR-UHFFFAOYSA-N	240.262	2.052	30	40	BEEB	
C=CCNC(=S)Nc1ccc2conc2c1	409195173	PVPZIXUFIAWJDN-UHFFFAOYSA-N	233.296	2.300	30	40	BEEB	
C=C(C)Cn1ccn(C2CCCCC2)c(=O)c1=O	1565519156	FMRWUJRMWANYIG-UHFFFAOYSA-N	248.326	2.091	30	40	BEEB	
N#CCCn1ccc2ccc(C(=O)O)cc21	2541453	CKPZLONMWLYCBH-UHFFFAOYSA-N	214.224	2.253	30	40	BEEB	
N#Cc1ccccc1COC(=O)c1cccnc1	7193543	DEYHHGNKKNDWML-UHFFFAOYSA-N	238.246	2.310	30	40	BEEB	
O=C1CCC/C1=C/Nc1ccc2c(c1)OCO2	12408796	HLQZUQUNXAWLIS-CLFYSBASSA-N	231.251	2.464	30	40	BEEB	
CC(C)(C)C(=O)[C@H](C#N)c1ccccn1	60488076	PVVSAEXOCUINMH-SECBINFHSA-N	202.257	2.304	30	40	BEEB	
N#CC[C@H](N)c1cccc(Br)c1	71532013	GITORGWRDGQHSI-VIFPVBQESA-N	225.089	2.363	30	40	BEEB	
CCCN(C)[C@@H](C(=O)OC)c1ccc(C#N)cc1	72292466	NTBSSVKXFXXBEY-CYBMUJFWSA-N	246.310	2.114	30	40	BEEB	
C=CCCSCCn1cc([N+](=O)[O-])cn1	95430826	RKOXKHZUVAFUBK-UHFFFAOYSA-N	227.289	2.101	30	40	BEEB	
COC(=O)C#Cc1ccc(OC(C)(C)C)cc1	95631454	CYCGXFSKXPMIOW-UHFFFAOYSA-N	232.279	2.388	30	40	BEEB	
CC[C@@](C)(O)C#Cc1cc(OC)cc(OC)c1	95631972	AFZRKNZWDUONKE-CQSZACIVSA-N	234.295	2.216	30	40	BEEB	
O=C(O)/C(F)=C(/F)C(F)(F)C(F)(F)F	96102720	NZKAIQVCNVGSRE-UPHRSURJSA-N	226.047	2.419	30	40	BEEB	
C=CCC[C@@H](O)CN1CC(C)(C)OC(C)(C)C1	190557949	DOXIZNPEIRTFOS-GFCCVEGCSA-N	241.375	2.203	30	40	BEEB	
C=CCN(CC1CC1)C(=O)[C@@H](N)c1ccccc1	195554751	YHMRXEDEXLIMQO-AWEZNQCLSA-N	244.338	2.111	30	40	BEEB	
Cc1cccc(O[C@H](C)C(=O)/C=C/N(C)C)c1	3134319	OFRVPSNJDOCPJV-IDVQTMNDSA-N	233.311	2.407	30	40	BEEB	
C=CCNC(=O)Nc1nc(=S)ss1	3164069	BYQYHRBDLVNIQO-UHFFFAOYSA-N	233.343	2.242	30	40	BEEB	
O=C(O)c1ccccc1/N=C/c1ccc[nH]1	12403065	JLWPWTUWPIVQLD-RIYZIHGNSA-N	214.224	2.464	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@]1(C)c1ccc(C)cc1	33839274	RJQNJKOCFCXTHZ-WCQYABFASA-N	220.268	2.172	30	40	BEEB	endogenous,in-man
N#Cc1cccc(Br)c1C#N	39249365	VYNRAZJFOMVDKS-UHFFFAOYSA-N	207.030	2.192	30	40	BEEB	in-vitro
CCN(CCC#N)C(=O)NCc1ccccc1F	58129893	OEGGUOTZEZPNIU-UHFFFAOYSA-N	249.289	2.271	30	40	BEEB	
CC[C@H](C#N)NC(=O)c1ccc2cc[nH]c2c1	69696986	OMPLMZPLPDOAAK-LLVKDONJSA-N	227.267	2.200	30	40	BEEB	
C=CCNC(=O)[C@H](C)Sc1ccc(C)cn1	71855601	CIZQLLCSSPNZTJ-JTQLQIEISA-N	236.340	2.173	30	40	BEEB	
N#CC1(COc2ccc(C=O)cc2)CCOCC1	85390543	CGWJLHAPXFXNRB-UHFFFAOYSA-N	245.278	2.198	30	40	BEEB	
CC(C)N/C(N)=N/Cc1cccc2cccnc12	95948354	HXGUFKFQZMDJFX-UHFFFAOYSA-N	242.326	2.048	30	40	BEEB	
C=C(C)C(=O)OCP(=O)(OCC)OCC	196434318	WGEHZQBNIFSXDP-UHFFFAOYSA-N	236.204	2.329	30	40	BEEB	
CCCc1nc(N)nc(CC(C)C)c1C#N	223697039	VUZZULMANQIMLF-UHFFFAOYSA-N	218.304	2.081	30	40	BEEB	
O=C(C#Cc1ccccc1)N1CCCCC1	1737539	UZCUKRQNGYSLLG-UHFFFAOYSA-N	213.280	2.051	30	40	BEEB	
C=C(C)[C@H]1Cc2nc(NC(C)=O)nc(C)c2C1	4478056	DDGFATCMOQJHFI-SNVBAGLBSA-N	231.299	2.034	30	40	BEEB	
C/C(=N\O)c1ccc2nc(C)cc(O)c2c1	104129527	ROADMXHYWUWWBZ-RIYZIHGNSA-N	216.240	2.447	30	40	BEEB	
C#CC(C)(C)OC(=O)c1ccc(OC)cc1	96414	WRGOVRZCLGHFFF-UHFFFAOYSA-N	218.252	2.264	30	40	BEEB	in-vivo
COc1ccc(/C=C/C(=O)[C@@H](C)CN(C)C)cc1	1590719	DPCBUFVPWPRVLC-PMDBQALLSA-N	247.338	2.475	30	40	BEEB	
COc1cccc(/N=C(\O)c2ccc[n+](C)c2)c1	3163340	NPRSRVUZIOZFBF-UHFFFAOYSA-O	243.286	2.156	30	40	BEEB	
Cn1cc(/C=C/C(=O)c2ccc(O)cc2)cn1	14175589	XKFSIHWGBLPSSR-FARCUNLSSA-N	228.251	2.022	30	40	BEEB	
C=CCNC(=O)COc1cccc(C(C)C)c1	39983315	YBPTXJUYZMECRG-UHFFFAOYSA-N	233.311	2.491	30	40	BEEB	
C#CCN[C@@H](C)c1nc(C2CCCC2)no1	97374561	LCDCZOOUKUUSSB-VIFPVBQESA-N	219.288	2.011	30	40	BEEB	
C=CCC[C@@H](C)NC[C@@H]1CCCN(C)C1	97375060	QNXTVERVVBVFPF-OLZOCXBDSA-N	210.365	2.273	30	40	BEEB	
CN(C)c1ccc(/C=N/O)c2c1CCC2	104132475	INNDECWAZMMNGT-MDWZMJQESA-N	204.273	2.049	30	40	BEEB	
COc1ccc(C(=O)O)cc1-n1cccc1C#N	223744358	PUNCDHUMYFZPHJ-UHFFFAOYSA-N	242.234	2.056	30	40	BEEB	
N#Cc1nccnc1Oc1ccc(F)cc1F	1383023	WZGAASRNSHMHLH-UHFFFAOYSA-N	233.177	2.419	30	40	BEEB	
C=C(Cl)CN(CCC(=O)OC)C(C)C	71904926	LSDNZMXTFOBRFE-UHFFFAOYSA-N	219.712	2.012	30	40	BEEB	
C[C@H]1C(=O)C=C[C@@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12	4984511	QKFUYQHESIDKSK-MQZZPCAJSA-N	248.322	2.355	30	40	BEEB	
CCCCCCCNCc1cnn(C)c1	104306738	WSJDHJPFUNTTLT-UHFFFAOYSA-N	209.337	2.480	30	40	BEEB	
Cc1cccc(O[C@@H](C)C(=O)/C=C/N(C)C)c1	3134317	OFRVPSNJDOCPJV-BCPZQOPPSA-N	233.311	2.407	30	40	BEEB	
c1ccc(N/N=C2\CN3CCC2CC3)cc1	58961048	FBTYPHAXHWIKFN-FYWRMAATSA-N	215.300	2.180	30	40	BEEB	
C=CCNC(=O)c1cnc(Cl)c(Cl)c1	3349255	INXTWRXLVCLILM-UHFFFAOYSA-N	231.082	2.304	30	40	BEEB	
C=CCNC(=O)COc1ccccc1Cl	4677359	IERVCVVJSCDYSY-UHFFFAOYSA-N	225.675	2.021	30	40	BEEB	
C#CCN(C)C[C@@H]1CCN(Cc2ccccc2)C1	76110018	KXMLRWJWZJWWOR-INIZCTEOSA-N	242.366	2.074	30	40	BEEB	
C=CCOCc1cc([N+](=O)[O-])ccc1OC	72191349	PQDVKRSLYHWEBT-UHFFFAOYSA-N	223.228	2.306	30	40	BEEB	
Cc1ncn(-c2ccc(Cl)cc2C#N)n1	2362803520	IFNMLWIKLFVKKO-UHFFFAOYSA-N	218.647	2.101	30	40	BEEB	
CCc1c(C=O)cc(C#N)n1CC(C)C	225303550	DARGNVUHITXPMB-UHFFFAOYSA-N	204.273	2.391	30	40	BEEB	
CCC(=O)OCC#Cc1cc(OC)cc(OC)c1	95631991	GABXYNOXRMUSOM-UHFFFAOYSA-N	248.278	2.009	30	40	BEEB	
C[C@@H](NC(=O)CSCC#N)c1cccs1	41775161	MRCPCSZCKSBNNG-MRVPVSSYSA-N	240.353	2.182	30	40	BEEB	
C[C@H]1CCC[C@@H](Cn2cnc(C#N)c2C#N)C1	97379968	ZNUIJDIRYVISGU-WDEREUQCSA-N	228.299	2.453	30	40	BEEB	
C#C[C@@H]1CN(C(=O)OC(C)(C)C)CC1(F)F	606301609	PBGTWXQLLWNVIL-MRVPVSSYSA-N	231.242	2.122	30	40	BEEB	
CC/C(=N/NC(=S)SC)c1ccccn1	5733956	MCLRNMXHSBDIJN-WQLSENKSSA-N	239.369	2.433	30	40	BEEB	
C(=N/c1nccs1)\Nc1nccs1	12433158	XVIAWTPJNLNQLJ-UHFFFAOYSA-N	210.287	2.372	30	40	BEEB	
C=CCOC[C@@H]1CO[C@@H]([C@H]2CC=CCC2)O1	4743522	AOXFJTAWJREIAS-YNEHKIRRSA-N	224.300	2.287	30	40	BEEB	
N#C[C@H](Cc1cccc(Cl)c1)C(=O)O	19730232	MRSURWCSAGTTSU-QMMMGPOBSA-N	209.632	2.107	30	40	BEEB	
CCOC(=O)[C@H](C#N)c1ccccc1C	34619275	CLVFCYRZVOKCDP-LLVKDONJSA-N	203.241	2.165	30	40	BEEB	
N#Cc1ccc(C[C@H]2CCCNC2)cc1	35571875	JHGVMDAVJMSXHW-CYBMUJFWSA-N	200.285	2.100	30	40	BEEB	
COc1cc(OC)c(OC)c([C@@H]2C[C@@H]2C=O)c1	96530116	XZFXRJFIYFRGEP-PSASIEDQSA-N	236.267	2.015	30	40	BEEB	
COc1ccc2c(c1)CC/C(=C\O)C2=O	100515002	DLZNDSMSFGMMHU-VQHVLOKHSA-N	204.225	2.266	30	40	BEEB	
O=[N+]([O-])c1cccnc1N/N=C/c1cccs1	409100717	WLSQGUOUOHQCAN-KPKJPENVSA-N	248.267	2.497	30	40	BEEB	
CC[C@H](CC#N)NC(=O)c1cnc(CC(C)C)[nH]1	585139921	UCYLOVKRCWRKSD-SNVBAGLBSA-N	248.330	2.030	30	40	BEEB	
CCOC(=O)CCCOc1ccccc1C#N	58914513	BWNSWCHJXHSNPR-UHFFFAOYSA-N	233.267	2.280	30	40	BEEB	
CCOC(=O)c1csc2c1CCC/C2=N/O	100722247	TXDGACAPUHNWDY-XFXZXTDPSA-N	239.296	2.439	30	40	BEEB	
CCC[C@@H](C)NC(=O)c1cccc(C#N)c1	14903325	AWRGABBSOMUHDO-SNVBAGLBSA-N	216.284	2.477	30	40	BEEB	
N#CCSc1nccc(-c2ccco2)n1	5896818	IOZUGTRDSPADED-UHFFFAOYSA-N	217.253	2.352	30	40	BEEB	
Cc1ccc(CCC(=O)N(CC#N)C(C)C)o1	89652880	HUBVSQCHQRBEAG-UHFFFAOYSA-N	234.299	2.281	30	40	BEEB	
CC(C)COc1ccc(/C=N\n2cnnc2)cc1	35441235	MBNFHSVGUZCOME-APSNUPSMSA-N	244.298	2.195	30	40	BEEB	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@H]2C#N	575440813	HSWMDSWJFLISJY-LPEHRKFASA-N	222.288	2.155	30	40	BEEB	
O/N=C/C(=N/c1ccc2ccccc2c1)NO	18067642	YDHAEBIQFSPWJU-MDWZMJQESA-N	229.239	2.309	30	40	BEEB	
CC(C)(Cl)[C@@H](CC#N)CC1OCCO1	507787	IJPDQUYLSRNNEB-QMMMGPOBSA-N	217.696	2.297	30	40	BEEB	
N#CCc1nc2ccccc2n1C(F)F	8708130	XJOCJOKXQLDZAU-UHFFFAOYSA-N	207.183	2.497	30	40	BEEB	in-vitro
Cc1ccc(-c2cnc3c(C#N)cnn3c2N)cc1	8730793	RZCLEOXXNOSPLS-UHFFFAOYSA-N	249.277	2.159	30	40	BEEB	
O/N=C1\CC2(CCOCC2)Oc2ccccc21	19374530	PIVUAIYWWMSXAR-SDNWHVSQSA-N	233.267	2.197	30	40	BEEB	
C#C[C@@H](/C=C\C)OC(=O)c1ccccc1C(=O)O	33364732	KDTMZPJUCMQOPB-NXSJDDFASA-N	244.246	2.120	30	40	BEEB	
C#Cc1ccc(I)cc1	82049682	MYGXITKLGQBZBV-UHFFFAOYSA-N	228.032	2.273	30	40	BEEB	
CC[C@H](CC(=O)NCC#N)c1ccc(OC)cc1	95433615	ACLBAWUSPJCBAF-LLVKDONJSA-N	246.310	2.219	30	40	BEEB	
C#CC[C@@H](OC(=O)c1cn(C)nc1C)C(C)(C)C	97165995	ILTIXDOCOWIFJJ-GFCCVEGCSA-N	248.326	2.323	30	40	BEEB	
CC1=CC(=O)/C(=C\Nc2ccc(F)cc2)C(=O)O1	100869423	FPVLGVPLGCUMHR-YRNVUSSQSA-N	247.225	2.151	30	40	BEEB	
COc1cc(CC#N)c([N+](=O)[O-])cc1Cl	199554267	JWJBZCFJWQMYNH-UHFFFAOYSA-N	226.619	2.323	30	40	BEEB	
COc1cc(F)c(F)cc1CCC=O	228976782	CXUUDKWHZVZDFB-UHFFFAOYSA-N	200.184	2.105	30	40	BEEB	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)O[C@@]13CC=C(C)[C@H]23	256603003	UVJYAKBJSGRTHA-MYYUVRNCSA-N	246.306	2.372	30	40	BEEB	biogenic,in-vitro
Cc1ccccc1/C=N/n1c(C)nnc1C	232102	DHTVRMVYFNVTTQ-MDWZMJQESA-N	214.272	2.086	30	40	BEEB	
O=C1Nc2ccccc2/C1=N/N1CCCCCC1	1730479	YYPBWTWSZZNXPX-UHFFFAOYSA-N	243.310	2.219	30	40	BEEB	
CCOC(=O)/C(=C\c1cccc(OC)c1)C(C)=O	5723028	DZSCCQUQJNHJIO-LCYFTJDESA-N	248.278	2.231	30	40	BEEB	
[N-]=[N+]=Nc1nncn1/N=C/c1ccccc1	8397164	NEPJNIRDGJPDSK-WUXMJOGZSA-N	213.204	2.102	30	40	BEEB	
CC(=O)N(C)/C=C1\Sc2ccccc2C1=O	12341257	ATPLOHWHOCOCBL-XFFZJAGNSA-N	233.292	2.295	30	40	BEEB	
CCN(Cc1ccc(C#N)cc1)C1CCNCC1	37538095	QDEDVIUCRHRQJM-UHFFFAOYSA-N	243.354	2.132	30	40	BEEB	
COc1ccc(NC(=O)N(C)C[C@H](C)C#N)cc1	40135567	GGDNEQFHSAUIRG-SNVBAGLBSA-N	247.298	2.319	30	40	BEEB	
C[C@@H]1CCC[C@H](NC(=O)CSCC#N)[C@@H]1C	40513026	RJCHOCZPIJPXNG-MXWKQRLJSA-N	240.372	2.184	30	40	BEEB	
CC[C@H](/C(O)=N/S(C)(=O)=O)c1ccccc1	48478856	OWUKSGODNLYAFR-JTQLQIEISA-N	241.312	2.096	30	40	BEEB	
C=CCO[C@@H](C)C(=O)Nc1nc2ccccc2[nH]1	49287494	GOXOUTFEGGEGHY-VIFPVBQESA-N	245.282	2.093	30	40	BEEB	
CNc1cc(C#N)nc(-c2ccccc2)n1	63110838	DXCQCHPKYNCNDM-UHFFFAOYSA-N	210.240	2.057	30	40	BEEB	
CN(C[C@H]1CCOC1)c1cccc(F)c1C#N	75094631	ANWCXOIYGDVRGU-SNVBAGLBSA-N	234.274	2.170	30	40	BEEB	
C=CCN1CCC(N[C@@H](C)c2cccnc2)CC1	92746971	GFBUJNLXZPKGQI-ZDUSSCGKSA-N	245.370	2.383	30	40	BEEB	
O=C[C@]12CC=CC[C@@H]1[C@H]1CC=CC[C@@H]1O2	212505412	XNYGOEGATLFFOX-FVCCEPFGSA-N	204.269	2.255	30	40	BEEB	in-vitro
C=C1CCN(c2ncc(C)cc2[N+](=O)[O-])CC1	266249771	ZYJKFTHDQJYYSN-UHFFFAOYSA-N	233.271	2.455	30	40	BEEB	
Cc1c(C#N)cnc(N(C)C)c1Br	616575974	JHPMUYIIMXTNSE-UHFFFAOYSA-N	240.104	2.090	30	40	BEEB	
C=C1CCCN(c2nc3cccnc3n2C)C1	618255633	GORAHUOUABLJIT-UHFFFAOYSA-N	228.299	2.125	30	40	BEEB	
CC(C)=C1CC[C@H](C)C/C1=N\NC(N)=S	4887613	UPAABZKHOOKUFQ-AAGIXAJBSA-N	225.361	2.332	30	40	BEEB	
CCCOc1ccc(NC(=O)CC#N)cc1	51786406	JGIXWRPEIRYKFJ-UHFFFAOYSA-N	218.256	2.328	30	40	BEEB	
CCCCCCCSc1n[nH]c(N)n1	59148370	KCPYOXFZSDEBBO-UHFFFAOYSA-N	214.338	2.449	30	40	BEEB	
N#CC(C#N)=NC1=C(N2CCCCC2)CCC1	68738246	SYYUFRJGAPERQF-UHFFFAOYSA-N	228.299	2.356	30	40	BEEB	
N#Cc1cc(Br)cc(F)c1N	67172928	SRNMCPRKRDYFPG-UHFFFAOYSA-N	215.025	2.042	30	40	BEEB	
N#CCCCCN1CCC[C@H]1Cn1cccn1	71875744	IPKGSJBMXQWZFR-ZDUSSCGKSA-N	232.331	2.041	30	40	BEEB	
C=CCCNc1ccc(C(=O)OC)cc1	77241364	JPZHIVWMZSGGFC-UHFFFAOYSA-N	205.257	2.461	30	40	BEEB	
C=CCn1c(C#N)cc(N)c1N1CCC(C)CC1	225866577	BMICKOZARWCDBQ-UHFFFAOYSA-N	244.342	2.364	30	40	BEEB	
C=CCNC(=O)c1ccc2oc(C)nc2c1	49676908	BAPOHJZBMOOCRS-UHFFFAOYSA-N	216.240	2.052	30	40	BEEB	
COc1ccc(-n2cccc2C#N)cc1[N+](=O)[O-]	223742046	NUBXBTVWROFJJL-UHFFFAOYSA-N	243.222	2.266	30	40	BEEB	
CC[C@@H](C)S(=O)(=O)/N=C(\O)c1ccsc1	97372406	ORAGLDPCTKUEJJ-SSDOTTSWSA-N	247.341	2.181	30	40	BEEB	
C[C@@H]1C[C@]2(C)O[C@@H]2CN1C(=O)OC(C)(C)C	252478533	APAFUXXZWJMJFL-LNLATYFQSA-N	227.304	2.173	30	40	BEEB	
ON=Cc1ccc(Br)nc1Cl	256002095	SQQIXMTXOUWODS-UHFFFAOYSA-N	235.468	2.306	30	40	BEEB	
COP(=O)(NC1(C#N)CCCCC1)OC	2344608	XMDDAFOOCNFWPV-UHFFFAOYSA-N	232.220	2.203	30	40	BEEB	
CC[C@@](C)(O)C#Cc1ccc(N(C)C)cc1	95632993	HVRLPPHNYZXHBC-CQSZACIVSA-N	217.312	2.265	30	40	BEEB	
ON=C1CCN(Cc2ccccc2)CC1(F)F	390807628	MVPMYXQIUZRYTH-UHFFFAOYSA-N	240.253	2.358	30	40	BEEB	
CC[C@@H](CC#N)NC(=O)[C@H](OC)c1ccccc1	54177794	DCCRDIXUNRFJEU-QWHCGFSZSA-N	246.310	2.183	30	40	BEEB	
C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C#N	68592074	DFZYOAIWAGMKET-BDAKNGLRSA-N	240.303	2.270	30	40	BEEB	in-vitro
C[C@@H]1C[C@@H](C)OP(=O)(OCCC#N)O1	1653088	RGMISCZPVYGRCB-HTQZYQBOSA-N	219.177	2.239	30	40	BEEB	
O=C(O)C[n+]1ccc(/C=C/c2ccccc2)cc1	1713878	VFORMBHYTYDKEY-VOTSOKGWSA-O	240.282	2.229	30	40	BEEB	
CCc1cc(C(F)(F)F)c(C#N)c(O)n1	4354451	QZYMQIQNTBTLFT-UHFFFAOYSA-N	216.162	2.240	30	40	BEEB	
COc1cc(C#N)ccc1OCCCC#N	19503843	RHKMSYMYKCWKSY-UHFFFAOYSA-N	216.240	2.249	30	40	BEEB	
N/C(=N/O)c1ccc(Cl)c(Cl)c1	22121802	IJWZEFKKFRYHKP-UHFFFAOYSA-N	205.044	2.088	30	40	BEEB	
C=CCCC(=O)NC1(C(=O)O)CCC(C)CC1	54399687	SZBQGXDIEMTKRM-UHFFFAOYSA-N	239.315	2.102	30	40	BEEB	
C=C(Br)Cn1cnc(C)c1C	72282489	KXAYROKBPPESBM-UHFFFAOYSA-N	215.094	2.409	30	40	BEEB	
CC[C@H](C#N)OC(=O)Cc1ccc(OC)cc1	95964550	JLLVLZNYXDNDLQ-LLVKDONJSA-N	233.267	2.083	30	40	BEEB	
N#Cc1ccsc1C(=O)N1C[C@H]2CC[C@H]1C2	102099509	AGHQNUWJDQRMSF-WPRPVWTQSA-N	232.308	2.244	30	40	BEEB	
C=C(C)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)CC[C@H](O)[C@H]1C	104306717	PCBDXYONDOCJPR-ONWSUVHQSA-N	248.322	2.006	30	40	BEEB	
CC1(C)C[C@@]2(CCS1)OC(=O)C[C@@H]2C#N	374930	DFNYKTHOROTWIP-LDYMZIIASA-N	225.313	2.117	30	40	BEEB	
C=CC[C@H](C(=O)C(C)C)C(=O)C(C)(C)OC	22340738	SUUPOQTWKOBMPC-SNVBAGLBSA-N	226.316	2.398	30	40	BEEB	
COc1ccc(NC(=O)C(C)(C)C#N)cc1	42105840	PSOHKSLXEXFXSR-UHFFFAOYSA-N	218.256	2.183	30	40	BEEB	
C=CCCC(=O)N(CCOC)Cc1ccoc1	90746918	SGYLJMULJCXNGZ-UHFFFAOYSA-N	237.299	2.221	30	40	BEEB	
O=[N+]([O-])c1ccc(N/N=C\c2ccco2)nc1	17302210	LQCONMQZAGYEEY-GHXNOFRVSA-N	232.199	2.029	30	40	BEEB	
CC(C)(O)CC(=O)/C=C/c1ccc2c(c1)OCO2	1711280	HOOKDNNZCZMJNW-HWKANZROSA-N	248.278	2.159	30	40	BEEB	
C#C[C@](C)(O)CCc1ccc(OC)cc1	112581	IQYKMHXFGUOKBB-ZDUSSCGKSA-N	204.269	2.012	30	40	BEEB	
CC(C)C(=O)NC(=S)Nc1cccc(C#N)c1	2137025	INYIJGKPGCFTGV-UHFFFAOYSA-N	247.323	2.027	30	40	BEEB	
C=CCOc1cc(OC)c(OC)c(OC)c1	4089776	REOMCVHVAYHJJF-UHFFFAOYSA-N	224.256	2.277	30	40	BEEB	
O=C1/C(=C/c2ccncc2)Cn2cccc21	13115532	CTBLWEKHXRDJBI-DHZHZOJOSA-N	210.236	2.163	30	40	BEEB	
N#CCOc1ccc(NC(=O)c2ccco2)cc1	23150489	JNJDQIQJAWUSCC-UHFFFAOYSA-N	242.234	2.434	30	40	BEEB	
COc1ccc(C(=O)[C@@H](C)C#N)cc1OC	27586356	WFGOEPGQMAGOCW-QMMMGPOBSA-N	219.240	2.046	30	40	BEEB	
C=CCN(Cc1cccs1)C(=O)COCC	84801110	YRGOECDANBQMDY-UHFFFAOYSA-N	239.340	2.299	30	40	BEEB	
COC(=O)C#Cc1ccccc1OC(F)(F)F	95633936	OAYFHUWPHQIESX-UHFFFAOYSA-N	244.168	2.110	30	40	BEEB	
CSc1sc(C)cc1/C=N/n1cnnc1	275329	ZDTSYKKUZPSIDX-UUILKARUSA-N	238.341	2.252	30	40	BEEB	
Cc1cccc(/C=N/Nc2nc(C)cc(C)n2)n1	4844494	UMTFFTJMNWGYCQ-RIYZIHGNSA-N	241.298	2.243	30	40	BEEB	
Cc1ncc([N+](=O)[O-])n1Cc1ccccc1C#N	4912790	CVWJECHVFHAVGW-UHFFFAOYSA-N	242.238	2.020	30	40	BEEB	
Cc1nnc(SCC#N)n1Cc1ccccc1	4966587	HBDWOBLMUVCALJ-UHFFFAOYSA-N	244.323	2.251	30	40	BEEB	
C/C(C[C@@H](c1ccccc1)n1cncn1)=N\O	5370659	DKKVDSCHGCCXBW-XBUHWIKASA-N	230.271	2.108	30	40	BEEB	
CCCCCCOCCOCCOC[C@H]1CO1	5418146	ROILIHABOSVWCY-ZDUSSCGKSA-N	246.347	2.015	30	40	BEEB	
C[C@@H](C#N)NC(=O)CCc1ccccc1Cl	68926037	BAZPYXMURHYDSX-VIFPVBQESA-N	236.702	2.301	30	40	BEEB	
CCCNC(=O)CSc1ccccc1C#N	76023185	JYFPLQVAXBRNPX-UHFFFAOYSA-N	234.324	2.177	30	40	BEEB	
N#Cc1c[nH]c(C(=O)N2CCC[C@H]3CCC[C@H]32)c1	95406976	DFVHXOZITHNVOM-DGCLKSJQSA-N	243.310	2.291	30	40	BEEB	
Cc1occc1C(=O)OCC(C)(C)C#N	97081016	ASGWCCYWJGPKAR-UHFFFAOYSA-N	207.229	2.295	30	40	BEEB	
CCN1CCCCC(=N\O)/C(=N/O)CCCC1	100132804	RAKNVXNDFBGSEL-PHEQNACWSA-N	241.335	2.323	30	40	BEEB	in-vitro
Cc1cccc(C)c1OCCN(C)CC#N	104959434	SNYTXGFHIMZIHV-UHFFFAOYSA-N	218.300	2.138	30	40	BEEB	
C=CCn1c(CO)ccc1Cc1ccco1	226031608	HKAWHBZEIOVUQS-UHFFFAOYSA-N	217.268	2.350	30	40	BEEB	
C=C1[C@@H]2[C@@H](O)[C@@H](O)[C@@H]3[C@H]2[C@@H](C(C)C)CC[C@@]13C	2332243427	WESKDXUXCFNPHE-LHJKONGQSA-N	236.355	2.213	30	40	BEEB	
CC(C)NOC(=O)c1ccc(Cl)cc1	260865	SKJBVPVHTQMCKK-UHFFFAOYSA-N	213.664	2.410	30	40	BEEB	
C=CCn1ccc2c([N+](=O)[O-])cccc2c1=O	1395638	RAZGTJHPYZRYQP-UHFFFAOYSA-N	230.223	2.096	30	40	BEEB	
N#Cc1ccc(C(=O)Nc2ccccn2)cc1	12545400	IPJCZELLWRWAJZ-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
O=C(/C=N\O)Nc1ccc2ccccc2c1	17147524	ILGLRQPETIIUMV-JYRVWZFOSA-N	214.224	2.238	30	40	BEEB	
C=C[C@@]1(O)CCCc2cc(OC)ccc21	36467116	ZNZHGMCIQLVQJP-CYBMUJFWSA-N	204.269	2.405	30	40	BEEB	
N#Cc1ccc(NCCc2cccc(O)c2)nc1	58216354	XYSIYZMWLSXMRM-UHFFFAOYSA-N	239.278	2.313	30	40	BEEB	
Cc1cccc(OCn2cc(C#N)cn2)c1	62701638	RHRFHOICTVBXOW-UHFFFAOYSA-N	213.240	2.100	30	40	BEEB	
N#CCN1CCC[C@@H](CN2CCCCCC2)C1	65605759	ZDQRMIXOMTUPAN-AWEZNQCLSA-N	235.375	2.098	30	40	BEEB	
C[C@@H](O)CCN(C)c1ccc(Cl)cc1C#N	76064105	GRDVLHNAEMUDFM-SECBINFHSA-N	238.718	2.419	30	40	BEEB	
CC[C@@H](C[C@@H](C)CO)Nc1ncccc1C#N	76084066	FKMUWFGIDPHVLB-PWSUYJOCSA-N	233.315	2.162	30	40	BEEB	
CC#CCOC(=O)c1cncc(OC(C)C)c1	91112701	KYYSSRUASDNCHY-UHFFFAOYSA-N	233.267	2.049	30	40	BEEB	
Cc1csc(-n2c(C=O)cc(C#N)c2C)n1	225301418	GNFKHKQGUBWUCK-UHFFFAOYSA-N	231.280	2.235	30	40	BEEB	
CCCc1sc(C(=O)OCC)c(N)c1C#N	225850043	HJLYIJPSGQBXBR-UHFFFAOYSA-N	238.312	2.331	30	40	BEEB	
COC(=O)C12CC(c3cccc(C#N)c3)(C1)C2	575624071	AYURWPVRTLNNMQ-UHFFFAOYSA-N	227.263	2.153	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](S)C1	953062981	LYWOSJYWOHDCQA-SFYZADRCSA-N	235.324	2.264	30	40	BEEB	
CCCCCn1nc(C)c(/C=N/O)c1C	1739134	QNQUEKCOUCXCDS-XYOKQWHBSA-N	209.293	2.498	30	40	BEEB	in-vitro
CCCCCCCCCCOC[C@H](O)CN	1846238	GZIZSEZACLNKGZ-CYBMUJFWSA-N	231.380	2.463	30	40	BEEB	in-man
N#Cc1ccc(NC(=O)c2cccnc2)cc1	14015472	DOUSPYHNWACVRZ-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
CC(=O)Oc1ccc(Br)cc1C#N	20157653	RUGBRMPFASRNED-UHFFFAOYSA-N	240.056	2.246	30	40	BEEB	
Cc1nnc(N(C)Cc2ccco2)c(C#N)c1C	24053659	JEVMECXBAGLJNQ-UHFFFAOYSA-N	242.282	2.195	30	40	BEEB	
N#Cc1ccc(NCC2CC2)c([N+](=O)[O-])c1	24203088	BADWXRONIXUQIM-UHFFFAOYSA-N	217.228	2.288	30	40	BEEB	
Cc1ccc(C(=O)c2ccc(C#N)cc2)nc1	45028546	MWUKRLBJMMQJHC-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
C=CCN1CCO[C@@H](c2ccc(F)cc2)C1	46059258	SDWTWYJIEISTJW-CYBMUJFWSA-N	221.275	2.385	30	40	BEEB	
O=C(CC(F)(F)F)NCC#Cc1ccccc1	48774909	YCOPQAASFUZUJQ-UHFFFAOYSA-N	241.212	2.107	30	40	BEEB	
O=C(OCc1ccccc1)N1CC[C@H](S)C1	79437003	IZUWUCSKOHVJSO-NSHDSACASA-N	237.324	2.327	30	40	BEEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1Nc1cccnc1	100950387	QMYPZDGGUIRSMJ-CVHKJILDSA-N	217.272	2.122	30	40	BEEB	
CC1(C)OB([C@H](N)Cc2ccccc2)OC1(C)C	196445769	ZWWOFGQJWRTEGH-GFCCVEGCSA-N	247.147	2.188	30	40	BEEB	
CC1=CC(=O)C=C(C)C1[n+]1cccc(C)c1	5418176	CVSNICHVJSARIO-UHFFFAOYSA-N	214.288	2.299	30	40	BEEB	
Cc1ccc2cc(C#N)c(NCCCN)nc2c1	13534822	IWZSKLKWJNBUQP-UHFFFAOYSA-N	240.310	2.176	30	40	BEEB	
COC1=C/C(=N/Cl)C=C/C1=N/Cl	17130191	SWPHLJNFOOCNJH-NJWBCTSZSA-N	205.044	2.276	30	40	BEEB	
COc1cccc(/C=C\C(C)=O)c1OC	17146278	MWAWJSBCZVOFQA-FPLPWBNLSA-N	206.241	2.306	30	40	BEEB	
O[C@H](C#C[C@H](O)c1ccccc1)c1ccccc1	17148791	JYKDEDMACOKPEM-IYBDPMFKSA-N	238.286	2.457	30	40	BEEB	
Cc1cc(CN(C)Cc2ccc(C#N)cc2)no1	48333708	OIFNBBZIAOAZGL-UHFFFAOYSA-N	241.294	2.487	30	40	BEEB	
C=C(C)CSc1ncnc2c1cnn2C	71822389	OXOUPLLNYZTALJ-UHFFFAOYSA-N	220.301	2.032	30	40	BEEB	
COC1=CC(=O)/C(=C/C=C2\C=CC=CN2C)C=C1	334139381	LQVWGLZOPPBFMU-XTUZQTQMSA-N	241.290	2.481	30	40	BEEB	
CCC(=O)/C=C/c1ccc2c(c1)OCO2	2015852	HIHLSOAEMNBULL-HWKANZROSA-N	204.225	2.408	30	40	BEEB	
N#CCC(=O)Nc1nc2ccccc2nc1Cl	3268147	YYQQXLFDAVAOSR-UHFFFAOYSA-N	246.657	2.135	30	40	BEEB	
CCCc1[nH]c(NC(C)=O)c(C#N)c1C	4015328	YOGYJAVUVXPOIC-UHFFFAOYSA-N	205.261	2.106	30	40	BEEB	
COc1cc(OC)cc(C(C)(C)C=O)c1	32221253	SGNDUMHGQHTXHH-UHFFFAOYSA-N	208.257	2.180	30	40	BEEB	
C[C@H]1CC(=O)C=CN1C(=O)OC(C)(C)C	34961454	VFVRJHBRAWHZHL-QMMMGPOBSA-N	211.261	2.099	30	40	BEEB	
COC(=O)[C@](C)(C#N)Cc1ccccc1F	94993271	PXISKWGPFWEEHH-LBPRGKRZSA-N	221.231	2.071	30	40	BEEB	
CC#CCOc1ccc(OC)c(OC)c1	97144613	LYVZIARJWLMUFS-UHFFFAOYSA-N	206.241	2.106	30	40	BEEB	
O=CC(C=O)c1cccc(C(F)(F)F)c1	100000542	JBEJBNSLKDHEKG-UHFFFAOYSA-N	216.158	2.187	30	40	BEEB	in-vitro
CC(C)n1ncc(C#N)c1Br	242522377	IPUFBLKLIBLPCW-UHFFFAOYSA-N	214.066	2.098	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H](C=O)C1	1535645537	IHMJMECHZIYCJK-SNVBAGLBSA-N	241.331	2.469	30	40	BEEB	
COc1ccc([C@H](C#N)C(=O)C2CC2)cc1	36931022	HIPZLQCHABRJDF-LBPRGKRZSA-N	215.252	2.281	30	40	BEEB	
N#Cc1cccc([C@H]2NC(=O)c3ccccc3N2)c1	10950818	BJQJIPVAXQDJEL-CQSZACIVSA-N	249.273	2.412	30	40	BEEB	
CCCCCCCCCCS(N)(=O)=O	100921084	LPZONNUBKVPBPL-UHFFFAOYSA-N	221.366	2.416	30	40	BEEB	
C#CCn1c(C(C)=O)cc(C#N)c1CCC	78404510	BLXQGFQWYOZEAE-UHFFFAOYSA-N	214.268	2.148	30	40	BEEB	
CC(=O)N1c2ccccc2[C@H](C=O)C[C@@H]1C	217548896	MNXFDVWOMYLUIS-ONGXEEELSA-N	217.268	2.114	30	40	BEEB	
COc1cccc(C2(C#N)CCOCC2)c1	40907687	SYOBOTSCMVRZPR-UHFFFAOYSA-N	217.268	2.267	30	40	BEEB	
C=CCN(CC=C)CC[C@H]1CCCCN1	42783334	FKKMSVQMLAMCFV-CYBMUJFWSA-N	208.349	2.193	30	40	BEEB	
N#Cc1c2n(c3c(Cl)ncnc13)CCCC2	5160	MWOIRXOIGIVGOK-UHFFFAOYSA-N	232.674	2.293	30	40	BEEB	
CCOC(=O)[C@H](C#N)c1nsc2ccccc12	339149	RHPCAZXGWDGMAE-SECBINFHSA-N	246.291	2.467	30	40	BEEB	
C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\O	16958414	JHARULSMJVOMKF-QLKAYGNNSA-N	239.115	2.082	30	40	BEEB	
C#CCOc1ccccc1Br	19441718	ZCILWDWEHZCFHH-UHFFFAOYSA-N	211.058	2.461	30	40	BEEB	
COc1ccc(/C=N/Nc2ocnc2C#N)cc1	27062082	DYJZBVOLVDOXKW-VIZOYTHASA-N	242.238	2.001	30	40	BEEB	
COc1cccc(C(=O)N[C@@](C)(C#N)C(C)C)c1	32735969	UOALGFHMYBDTDE-AWEZNQCLSA-N	246.310	2.363	30	40	BEEB	
C=CCN1CCN(c2ccc(OC)cc2)CC1	40456777	YAXOELKVSQXZDE-UHFFFAOYSA-N	232.327	2.003	30	40	BEEB	
Cc1ccn(-c2ccc(F)cc2)c(=O)c1C#N	49821102	PPXHSOAKGPXVNS-UHFFFAOYSA-N	228.226	2.157	30	40	BEEB	
COc1ccc(C#N)cc1NC(=O)NC(C)C	50107647	IHKHOYPOFXPMHL-UHFFFAOYSA-N	233.271	2.097	30	40	BEEB	
CCn1nc(C2CCCC2)c(C#N)c1N	225829792	PHLVQMNNWGUBGA-UHFFFAOYSA-N	204.277	2.014	30	40	BEEB	
N=C1N=C/C(=N/Nc2cccc([N+](=O)[O-])c2)S1	111910532	DYWCIJAXJKTJDX-JNHWVTROSA-N	249.255	2.073	30	40	BEEB	
CCOC(=O)[C@H]1C(=O)C=C(C)C[C@H]1c1ccco1	4784195	IJRVWWYLIACIIA-GXFFZTMASA-N	248.278	2.462	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@H]([C@@H]2CO2)C1	71255356	YIKGDITZMFUCDL-UWVGGRQHSA-N	227.304	2.032	30	40	BEEB	
CCC(C)(C)NC(=O)c1cccc(C#N)c1	19518863	WLHFRHJHKPKGCM-UHFFFAOYSA-N	216.284	2.477	30	40	BEEB	
N#CCCSc1nc(N)c2ccsc2n1	9379435	DTGPYHOTBKARCB-UHFFFAOYSA-N	236.325	2.279	30	40	BEEB	
OCC[C@@](F)(OC(F)(F)F)C(F)(F)F	91251939	BYUMCOXUHYUDKS-GSVOUGTGSA-N	230.079	2.133	30	40	BEEB	
CCOC(=O)C(F)(F)c1ccccc1C#N	334163857	PFXQRKCMYVFNCF-UHFFFAOYSA-N	225.194	2.213	30	40	BEEB	in-vitro
O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1Nc1ccncc1	100950381	LGNHOVADPLGAFT-CVHKJILDSA-N	217.272	2.122	30	40	BEEB	
N#CCC(=O)/N=C/c1ccc(O)c2ccccc12	4412224	DVGCFJOXZSCBOJ-CXUHLZMHSA-N	238.246	2.405	30	40	BEEB	
COc1ccc(C2(C#N)CCN(C)CC2)cc1	4595165	USVAOKPYGQRLBI-UHFFFAOYSA-N	230.311	2.182	30	40	BEEB	
O=CCc1cccc(OC(F)(F)F)c1	61703786	MVQGPRADDZTDED-UHFFFAOYSA-N	204.147	2.327	30	40	BEEB	in-vitro
N#CC1(NC(=O)CCOc2ccccc2)CCC1	65564813	LDQMRMAZOOTSMK-UHFFFAOYSA-N	244.294	2.018	30	40	BEEB	
N#CCc1coc2ccc(C(=O)O)cc12	85390126	LZCGGDZUFHPXIZ-UHFFFAOYSA-N	201.181	2.197	30	40	BEEB	
CN/C(N)=N/CC1(c2cccs2)CCCC1	95958197	GLZWMQBCSJXGFG-UHFFFAOYSA-N	237.372	2.094	30	40	BEEB	
CCCCCCCC(=O)N1CCNC[C@H]1C	100414834	WDOBQGPDIWSACZ-GFCCVEGCSA-N	226.364	2.167	30	40	BEEB	
CC[C@H](C)n1nc(C2CC2)c(C#N)c1N	225832741	REYKLJVQJNUNEK-ZETCQYMHSA-N	204.277	2.185	30	40	BEEB	
C=CC[N+](C)(C)CC#Cc1ccccc1	1306308	ZESAOAIKQFAOEO-UHFFFAOYSA-N	200.305	2.301	30	40	BEEB	
O=C(O)c1ccc(/C=N/N=C/c2ccco2)cc1	1709318	JBSXGDWEDYXFMP-VOMDNODZSA-N	242.234	2.431	30	40	BEEB	
COc1ccc(/C=N/N=C\c2ccco2)c(O)c1	16919326	WCDQEGRDRRKDHX-YVKOIJOCSA-N	244.250	2.447	30	40	BEEB	
C=CCNC(=O)[C@@H](CC)Oc1cccc(C)c1	33565567	ICXPBNXLSMYYMV-CYBMUJFWSA-N	233.311	2.455	30	40	BEEB	
C[C@@H]1CN(Cc2cc(C#N)ccc2F)[C@H](C)CO1	34865710	FYKRSLAGOGRQME-GHMZBOCLSA-N	248.301	2.307	30	40	BEEB	
CCn1cc(NC(=O)c2ccc(C#N)cc2)cn1	35238297	FXUORPCINXFRCL-UHFFFAOYSA-N	240.266	2.027	30	40	BEEB	
N/C(=N/Cc1ccco1)NC1CCCCC1	52046639	KTMYKFJPJFDHLR-UHFFFAOYSA-N	221.304	2.017	30	40	BEEB	
C=CCNc1nc(CC)nc2c(C)nn(CC)c12	57355594	UMQFNTDBLPWMHW-UHFFFAOYSA-N	245.330	2.315	30	40	BEEB	
COc1ccc2sc(NC(=O)CC#N)nc2c1	57523720	UYHCKLQQTQXOND-UHFFFAOYSA-N	247.279	2.157	30	40	BEEB	
CCc1ccsc1C(=O)N[C@@H](C#N)CC	69587989	GOOCHIXKDNWGPW-SECBINFHSA-N	222.313	2.342	30	40	BEEB	
C[C@H](OC[C@H]1CO1)c1cc(F)cc(F)c1	95096365	DWRPKDFDSBBRGW-CPCISQLKSA-N	214.211	2.441	30	40	BEEB	
Cc1nccn1CC#Cc1ccc(F)cc1	95990940	JKKOFULSMDZCDQ-UHFFFAOYSA-N	214.243	2.382	30	40	BEEB	
CCCCCCCC[S@](=O)CCCO	98008411	MBWCEVJTUZHUBM-CQSZACIVSA-N	220.378	2.478	30	40	BEEB	
CCc1ccc(C(=O)/C=C(\O)C(=O)OC)cc1	100010707	SFTCVJNZHNDTOT-WQLSENKSSA-N	234.251	2.047	30	40	BEEB	
CC1(C)CC(=O)C(=NNc2ccccc2)C(=O)C1	100353359	VRHUYCXBIXLORE-UHFFFAOYSA-N	244.294	2.413	30	40	BEEB	
CCCCOC(=O)[C@@H]1OC12CCCCC2	1733594	UVORFDPOKRDUBA-JTQLQIEISA-N	212.289	2.431	30	40	BEEB	
C=CCOc1ccc(/C=C/C(=O)O)cc1	2390388	BDQXWLNXUBMIEG-VMPITWQZSA-N	204.225	2.349	30	40	BEEB	biogenic,in-vitro
CC1=CNC(=S)[C@@H](C#N)[C@@H]1c1ccco1	5416361	MXMWZCPTYVTIKO-WCBMZHEXSA-N	218.281	2.337	30	40	BEEB	
CC(C)C(=O)NC(=S)Nc1ccccc1C#N	9064097	MHEGKKCMYAKADY-UHFFFAOYSA-N	247.323	2.027	30	40	BEEB	
COc1cc(/C(C)=N/O)ccc1OC(F)F	20283734	SRDXBYYFFZMRDX-AWNIVKPZSA-N	231.198	2.495	30	40	BEEB	in-vitro
CC(C)=NNc1nncc2ccccc12	22046874	AKFJXINWDQGPHO-UHFFFAOYSA-N	200.245	2.438	30	40	BEEB	world
CC[C@](C)(C#N)NC(=O)Cc1cccs1	40357282	DSGRFSXTQVYZQU-LLVKDONJSA-N	222.313	2.099	30	40	BEEB	
C=CCOc1nc2c(cc1C#N)CCC2	43407741	BTUXIYOMROYARE-UHFFFAOYSA-N	200.241	2.007	30	40	BEEB	
Cc1nn(C)c(C)c1C(=O)/C=C/c1cccnc1	49151621	WLDYKMWJZXETSY-VOTSOKGWSA-N	241.294	2.328	30	40	BEEB	
C=C(CN(CC)Cc1ccccc1)C(=O)O	69907521	UXBREIJHPACWHM-UHFFFAOYSA-N	219.284	2.149	30	40	BEEB	
N#CC1(C#N)[C@@H]2C=CC=CC[C@@H](C2)C1(C#N)C#N	104282311	ADDGMFWYLLYBEM-NEPJUHHUSA-N	234.262	2.206	30	40	BEEB	
CCN(CC)c1cc(C#N)c(C#N)cc1[N+](=O)[O-]	4064587	RNZWURWBPDWNHJ-UHFFFAOYSA-N	244.254	2.184	30	40	BEEB	
C=CCNC(=O)c1cc2cc(C)ccc2n1C	4749230	XXMQWXNRRHRXEY-UHFFFAOYSA-N	228.295	2.403	30	40	BEEB	
CCOC(=O)[C@](C)(C#N)[C@@H]1C=CCCC1	5082750	TVVDQXHEBRFNAA-ZYHUDNBSSA-N	207.273	2.436	30	40	BEEB	
C/C(=N\O)c1c(O)ccc2c(C)cc(=O)oc12	68675226	NLGZHVWFAWBPMA-NTUHNPAUSA-N	233.223	2.005	30	40	BEEB	
CC1=NOC(=O)/C1=N/Nc1cccc(Cl)c1	102033990	PANCLGUYZXWRPW-UKTHLTGXSA-N	237.646	2.041	30	40	BEEB	
Cc1noc(CS)c1Br	575423850	RXJCBGPSVIWAKS-UHFFFAOYSA-N	208.080	2.175	30	40	BEEB	
CC(=O)C(=CNc1cccc(C)c1)C(C)=O	4235508	WTUMJIFHCQQOEU-UHFFFAOYSA-N	217.268	2.469	30	40	BEEB	biogenic
CCc1ccc2c(c1)c(=O)ccn2CC#N	62719711	IZTJALFBLDUCJN-UHFFFAOYSA-N	212.252	2.087	30	40	BEEB	
C#C[C@H](C)OC(=O)[C@@H]1CSc2ccccc21	96442458	BXEFAJVZQIHMHQ-GXSJLCMTSA-N	232.304	2.441	30	40	BEEB	
Cc1cnc([C@@H](C)NCCCC#N)s1	97085140	KCJJSOWFFWAGDS-SECBINFHSA-N	209.318	2.406	30	40	BEEB	
COc1ccc(N/C(N)=N/Cc2ccco2)cc1	104151930	OSIGOQQRJTXIRT-UHFFFAOYSA-N	245.282	2.215	30	40	BEEB	
C[C@@H]1CCCN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)C1	257345307	YBSLOFQBKFKPCJ-NCPWAOMRSA-N	222.332	2.347	30	40	BEEB	
Cc1ccc(F)cc1-n1nc(C)c(C#N)c1N	604941595	RIADRAZAXGFWSV-UHFFFAOYSA-N	230.246	2.082	30	40	BEEB	
Fc1c(F)c(F)c([C@H]2CO2)c(F)c1F	2555206	ZUZPTXICNGFRDG-UWTATZPHSA-N	210.101	2.453	30	40	BEEB	
CCn1nc(C)c(/C=N/Nc2ccncc2)c1C	6395656	DGDUUUYQDJGOCX-OQLLNIDSSA-N	243.314	2.361	30	40	BEEB	
CC[C@@H](C)NC(=O)c1cccc(C#N)c1	19485708	GCELULGEEVODGM-SECBINFHSA-N	202.257	2.087	30	40	BEEB	
N#Cc1cc(N)ccc1Nc1ccccn1	20135037	ACNSEONZJZDPKT-UHFFFAOYSA-N	210.240	2.279	30	40	BEEB	
CCCOc1ccc(/C=N\N=C(\N)S)cc1	20164040	ZCPNUSUFXTTYKA-JYRVWZFOSA-N	237.328	2.054	30	40	BEEB	
COc1cc2[nH]cc(C#N)c2cc1OC	26895396	AULQIGBDLJMWJL-UHFFFAOYSA-N	202.213	2.057	30	40	BEEB	
N#C[C@H]1CNC[C@@H]1c1cccc(Cl)c1	66345425	OGEUGMIXYQUWHI-GXSJLCMTSA-N	206.676	2.167	30	40	BEEB	
C#CCCCOC(=O)c1ccncc1CC	95467984	UYVQQJJSBDURCB-UHFFFAOYSA-N	217.268	2.214	30	40	BEEB	
C=CCC[C@@H](O)CN[C@@H]1CCCC[C@@H]1C	97096367	UCHFAPPOLLSUKR-YNEHKIRRSA-N	211.349	2.482	30	40	BEEB	
N#C[C@@H]1C2CCC(CC2)[C@H]1N1CCCC1	1603945	XPSZDEUMYCMSAL-FIYWTHMPSA-N	204.317	2.411	30	40	BEEB	
C[N+]12CCCC[C@H]1[C@@H](COCCC#N)CCC2	4025871	QARMSOSZILCYGF-CNYCQXTOSA-N	237.367	2.326	30	40	BEEB	
C=CCNC(=S)Nc1ccc(CC#N)cc1	7369099	QEWCFVZFONCWKE-UHFFFAOYSA-N	231.324	2.225	30	40	BEEB	
C[C@H]1CN(Cc2ccc(C#N)cc2F)C[C@H](C)O1	19441855	JJLGZPOWFIPZHS-QWRGUYRKSA-N	248.301	2.307	30	40	BEEB	
Cc1ccc2nnc(C#N)c(Cl)c2c1	45928980	NPIPEGGAWMMDOB-UHFFFAOYSA-N	203.632	2.463	30	40	BEEB	
CCCN1C(=O)/C(=N\O)c2c(Cl)cccc21	46085028	BUADYYSGZACTMK-RAXLEYEMSA-N	238.674	2.275	30	40	BEEB	
N#CC1(C(=O)N2CCCCCCC2)CCC1	83794937	NUOVGWOAAQXRDO-UHFFFAOYSA-N	220.316	2.473	30	40	BEEB	
C#CCNC(=O)[C@@H]1C[C@H]1c1ccccc1Cl	83812611	MUECRYVEIBVEJW-WDEREUQCSA-N	233.698	2.193	30	40	BEEB	
Cc1ccc(NC(=O)NC[C@H](C)C#N)s1	96454125	GNBLZORQASTSLZ-SSDOTTSWSA-N	223.301	2.338	30	40	BEEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1Nc1cccnc1	100950388	QMYPZDGGUIRSMJ-IJEINRNCSA-N	217.272	2.122	30	40	BEEB	
O=C(O)c1ccccc1/C=N/N=C/c1ccco1	1709385	KNUFNKZHRRHAIH-VOMDNODZSA-N	242.234	2.431	30	40	BEEB	
CS/C(=N\C#N)Nc1ccc(F)cc1	8496757	JVZCQJQLRRQYRW-UHFFFAOYSA-N	209.249	2.438	30	40	BEEB	
CN1CCC(Nc2ccccc2C#N)CC1	19921384	JTZFLOPOWXCFRM-UHFFFAOYSA-N	215.300	2.064	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@]1(C)CO1	42331920	HOTRATBRKDMLNG-SKDRFNHKSA-N	227.304	2.175	30	40	BEEB	
CC1=C[C@H]2C=C[C@H]3[C@@H]2[C@@H]1C(C#N)(C#N)C3(C#N)C#N	45070600	UQDCLDXBLHRLJM-YVECIDJPSA-N	246.273	2.062	30	40	BEEB	
COC(=O)[C@H](C#N)c1ccsc1Cl	62714254	OZLGJQUXFGHIGN-ZCFIWIBFSA-N	215.661	2.182	30	40	BEEB	
C#CC[C@H](C)OC(=O)c1cccc(C#N)c1	83787120	LYRIBZMHNWMOHW-JTQLQIEISA-N	213.236	2.127	30	40	BEEB	
CCO[C@H]1C[C@@H](N(C)CC#N)C12CCCC2	96419722	UYXLNHBQWUXYPM-NEPJUHHUSA-N	222.332	2.180	30	40	BEEB	
CCOC(=O)C(F)(F)c1ccc(C#N)cc1	98178808	AQZHSNKXWKINQU-UHFFFAOYSA-N	225.194	2.213	30	40	BEEB	
Cn1cccc1/C=N/OCc1ccccc1C#N	408595767	NWPVXFQUFUHULV-MHWRWJLKSA-N	239.278	2.447	30	40	BEEB	
C#C[C@]1(C)CCCN1C(=O)OC(C)(C)C	606300598	VGYGPHXXICPONS-GFCCVEGCSA-N	209.289	2.409	30	40	BEEB	
CC[C@@H](C#N)NC(=O)c1ccc2cc[nH]c2c1	69696984	OMPLMZPLPDOAAK-NSHDSACASA-N	227.267	2.200	30	40	BEEB	
CC1(C)CC(=O)N(c2ccc(C#N)cc2)C(=O)C1	4698832	RSUDCFVYLINMDK-UHFFFAOYSA-N	242.278	2.238	30	40	BEEB	
C=CCc1c(C)nc(SCC)nc1O	9482529	BBGNJPYPHKAZDL-UHFFFAOYSA-N	210.302	2.331	30	40	BEEB	
CCOC(=O)c1c[nH]c2cc(C#N)ccc12	85650622	VTBDPEWIXMHRMR-UHFFFAOYSA-N	214.224	2.216	30	40	BEEB	
C/N=C(/NCCC1=CCCCC1)N(C)C	225388084	MWNDOYOXKRJLKH-UHFFFAOYSA-N	209.337	2.014	30	40	BEEB	
N#Cc1cncc(Br)c1Cl	95829906	PRHCFBYVNSILBW-UHFFFAOYSA-N	217.453	2.369	30	40	BEEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccn2)c1	95081364	XXWPLMSLMQTBCK-RIYZIHGNSA-N	243.222	2.446	30	40	BEEB	
N#CCCCOc1cccc([N+](=O)[O-])c1	1750913	QYCTZXYWWRYKRO-UHFFFAOYSA-N	206.201	2.277	30	40	BEEB	
C/N=C(\c1ccc([N+](=O)[O-])cc1)N1CCCCC1	31218	OTPAPTCLOVFKSV-BUHFOSPRSA-N	247.298	2.457	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)c1ccc(C)cc1	40358233	HVIHUDOVDLTXMI-ZDUSSCGKSA-N	216.284	2.417	30	40	BEEB	
C=CCNC(=O)C(Br)(CC)CC	1698888	UQKAROXJEKASAS-UHFFFAOYSA-N	234.137	2.242	30	40	BEEB	
N/C(Cc1c(Cl)cccc1Cl)=N/O	15440451	FPLPJXAQHSVAMM-UHFFFAOYSA-N	219.071	2.282	30	40	BEEB	
CC1=NOC(=O)/C1=C\c1ccccc1F	16161110	BXUWIEXNQYEEAE-TWGQIWQCSA-N	205.188	2.142	30	40	BEEB	
O/N=C1\CCC=CCC[C@H]1n1ccnc1	17779146	HGPRTTSYEUREEL-YHQUIPCZSA-N	205.261	2.385	30	40	BEEB	
C[C@@H]1CN(Cc2ccccc2C#N)C[C@@H](C)O1	19508219	BKGQCXMOQZPNQY-VXGBXAGGSA-N	230.311	2.167	30	40	BEEB	
C=C[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C	34414153	PXRBKNSGFKJKIA-MRVPVSSYSA-N	211.261	2.099	30	40	BEEB	in-vitro
COc1ccc(C2=CC(=O)C[C@](C)(O)C2)cc1	40174948	CVIYBHPCAJBHDP-CQSZACIVSA-N	232.279	2.193	30	40	BEEB	
C=CCNC(=O)Nc1ccc(CC#N)cc1	65566655	NFKKIPSQBPUVDG-UHFFFAOYSA-N	215.256	2.060	30	40	BEEB	
N#Cc1cccc(C(=O)OCC[C@H]2CCCO2)c1	75094504	GGCRINCKOIJFJH-CYBMUJFWSA-N	245.278	2.284	30	40	BEEB	
OCCS[C@H]1CCCCCC/C1=N\O	90459222	OLZQIDLLLSVJFG-SPQRFVMMSA-N	217.334	2.265	30	40	BEEB	
CC#CCn1c([C@@H](C)O)nc2ccccc21	97144488	REBNWLNXYNJWDC-SNVBAGLBSA-N	214.268	2.113	30	40	BEEB	
N#Cc1ccc(C(=O)OCc2cncs2)cc1	97235230	WONNINXNYDRGAY-UHFFFAOYSA-N	244.275	2.372	30	40	BEEB	
CC(=O)C1=Cc2ccccc2N[C@@H]1C(C)=O	100038378	WAHIIGHVTTWCMD-CYBMUJFWSA-N	215.252	2.042	30	40	BEEB	
N#Cc1cc(C(F)(F)F)c(F)cc1N	113885142	DRIMFJOOBZWFFU-UHFFFAOYSA-N	204.126	2.298	30	40	BEEB	
N#C/N=C/Nc1cccc(Br)c1	256050314	DPHLKDULUUQAOI-UHFFFAOYSA-N	224.061	2.370	30	40	BEEB	
Nc1ccccc1C#CC#Cc1ccccc1N	3845166	ZGADPHGEVFIWAD-UHFFFAOYSA-N	232.286	2.254	30	40	BEEB	biogenic
COc1ccc(C(=O)O/N=C\c2ccco2)cc1	4646797	CDQDZCFMMGVDJW-ZROIWOOFSA-N	245.234	2.479	30	40	BEEB	
COC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1CC(C)C	4763101	FQHIARPBUGGJPJ-ZYHUDNBSSA-N	224.300	2.357	30	40	BEEB	
COC(=O)[C@H]1CC/C(=N/c2ccc(C)cc2C)N1	5722898	CMJUHLOCVVHLCK-GFCCVEGCSA-N	246.310	2.258	30	40	BEEB	
C=CC1(OC(C)=O)Cc2ccccc2C1	26522686	NMPZRFDBCDWKHF-UHFFFAOYSA-N	202.253	2.273	30	40	BEEB	
CSC(=S)N/N=C\c1ccccc1	33280128	MMUTYUKAZPZJBM-YFHOEESVSA-N	210.327	2.258	30	40	BEEB	
O=S(=O)(N=C(Cl)Cl)c1ccccc1	39214392	NFVNRXGSVXWTSB-UHFFFAOYSA-N	238.095	2.209	30	40	BEEB	
CC(=O)C1=C(C)N[C@H](C)[C@@H]2Oc3ccccc3[C@@H]12	39379120	WOGXSXGAPODTBE-NKZPBKNFSA-N	243.306	2.386	30	40	BEEB	
Cc1nn(C)cc1[C@H](C)Nc1ncccc1C#N	75138149	WEBSATYHIRZGFH-VIFPVBQESA-N	241.298	2.168	30	40	BEEB	
CC(C)N1C[C@H](C#N)Oc2ccccc21	96509746	DPVIJIRQDOLWIQ-JTQLQIEISA-N	202.257	2.186	30	40	BEEB	
C=CCN1CCN(C(C)=O)C[C@@H]1c1ccccc1	205683462	APSAVDDKZZFXQY-OAHLLOKOSA-N	244.338	2.078	30	40	BEEB	
C=CCc1cc(C=NO)cc(OCC)c1O	408851551	CSIXCPHFVWGSLN-UHFFFAOYSA-N	221.256	2.328	30	40	BEEB	
C=C[C@H](C)NC(=O)NC1Cc2ccccc2C1	97140323	WGYSZZIVWWEFTF-JTQLQIEISA-N	230.311	2.028	30	40	BEEB	
C=C(C)CSc1nc(CCC)cc(=O)[nH]1	60965820	NITMUDWLNPPQQH-UHFFFAOYSA-N	224.329	2.391	30	40	BEEB	
C=C(C)CN1C(=O)CCc2cc(O)ccc21	218780688	MWYHQPNLTZFSMO-UHFFFAOYSA-N	217.268	2.248	30	40	BEEB	
N#CCOc1ccc(Br)cc1F	34936998	FESVAUQUEOSFQZ-UHFFFAOYSA-N	230.036	2.491	30	40	BEEB	
Cc1nc(N2CCCCC2)ccc1/C=N/O	72224534	BNUJXJMBHSHRFV-UKTHLTGXSA-N	219.288	2.188	30	40	BEEB	
ON=Cc1ccccc1I	254432144	GMTNHHUZFYASKV-UHFFFAOYSA-N	247.035	2.099	30	40	BEEB	
N#CCN(CCC(F)(F)F)C1CCC1	84136428	AXAICWKWAOREBQ-UHFFFAOYSA-N	206.211	2.317	30	40	BEEB	
N#Cc1ccc(/C=N/c2ccccc2C(N)=O)cc1	298229	ICCPAZVWKAERST-VCHYOVAHSA-N	249.273	2.408	30	40	BEEB	
Cc1c([C@H](C)N)cnn1-c1ccc(C#N)cc1	37065014	VBPOLTCBZHSYAU-VIFPVBQESA-N	226.283	2.072	30	40	BEEB	in-vitro
COc1ccc(/C=N/NC(C)(C)C)cc1O	4982927	GTSVWFVOQWOROC-MDWZMJQESA-N	222.288	2.123	30	40	BEEB	
CSC(=S)N/N=C(\C)c1ccccn1	5382156	IFRMECQLFGLWCS-YRNVUSSQSA-N	225.342	2.043	30	40	BEEB	
CC(=O)c1c(C)nc(-c2ccc(C#N)cc2)n1O	16264924	AVNQKWMHFKZIPN-UHFFFAOYSA-N	241.250	2.170	30	40	BEEB	
CC(C)c1ccccc1/C=N/CC(=O)O	19453338	BKZUHGRDUPZJSY-NTUHNPAUSA-N	205.257	2.314	30	40	BEEB	
C[C@H](C#N)OC(=O)/C=C/c1ccc(N(C)C)cc1	29644172	SAOSSFHUPOLPHM-OALRPVAKSA-N	244.294	2.221	30	40	BEEB	
O=[N+]([O-])c1ccc(O)c(/C=N/N2CCCCC2)c1	35610713	ONZLJAXIAZKLQL-UKTHLTGXSA-N	249.270	2.120	30	40	BEEB	
N#CCc1cc(-c2ccc(F)cc2)[nH]n1	72220750	YUEINQRCAODONE-UHFFFAOYSA-N	201.204	2.282	30	40	BEEB	
CCN(CC)CC#C[C@H](C)OC(=O)c1ccoc1	89967896	NOFCCKLMPXIQKX-LBPRGKRZSA-N	249.310	2.170	30	40	BEEB	
COCOc1ccc(Br)cc1C#N	98180724	WVKSARNSMSRZSN-UHFFFAOYSA-N	242.072	2.303	30	40	BEEB	in-vitro
C[Si](C)(C)C#Cc1ncccc1[N+](=O)[O-]	196167329	NKCKXDIVVFKCSH-UHFFFAOYSA-N	220.304	2.219	30	40	BEEB	
C=C1[C@H]2CC3=C(C)C(=O)O[C@@H]3C[C@@]2(C)CC[C@H]1O	253409301	ZZOXVUOWFGRQLK-RGCMKSIDSA-N	248.322	2.356	30	40	BEEB	biogenic,in-vitro
C[C@H]1CCCN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)C1	257345308	YBSLOFQBKFKPCJ-QOYCUHGVSA-N	222.332	2.347	30	40	BEEB	
CC1=CCC[C@@H](C)[C@@H]1CN=c1[nH][nH]cc1C#N	329580349	KZHNSLYALFRUNU-ZYHUDNBSSA-N	230.315	2.108	30	40	BEEB	
Cc1ccc([S@](=O)c2cnccc2C#N)cc1	1389024	KOYNIVXGBRFGFQ-QGZVFWFLSA-N	242.303	2.428	30	40	BEEB	
Cc1nc(N(CCC#N)CCC#N)sc1C	3161448	VIWRQRZKZNNVFA-UHFFFAOYSA-N	234.328	2.394	30	40	BEEB	
N#CCCn1nc2c(c1C(F)(F)F)CCC2	12394567	RLNAIOGTVLTGDK-UHFFFAOYSA-N	229.205	2.304	30	40	BEEB	
C=CCNC(=S)Nc1ccc(S)cc1	16138393	VNNBHDVELOPAPM-UHFFFAOYSA-N	224.354	2.448	30	40	BEEB	
Cc1ccc(-n2nc(C)c(C#N)n2)cc1C	57353058	PJHDFDNEYOYSLT-UHFFFAOYSA-N	212.256	2.064	30	40	BEEB	
C=CCNc1nc(C2CC2)nc2c(C)nn(C)c12	57356033	UPFBMDQAKUKNQA-UHFFFAOYSA-N	243.314	2.147	30	40	BEEB	
C#CCN(C[C@@H](O)CC(C)C)C(C)(C)C	78496075	CLNWJNHNHJMWMV-LBPRGKRZSA-N	211.349	2.127	30	40	BEEB	
CCS(=O)(=O)/N=C(\O)C[C@@H](C)CC(C)C	84811578	QASWTKMHGLLBPO-VIFPVBQESA-N	235.349	2.365	30	40	BEEB	
N#CCNC1(c2cccc(Cl)c2)CC1	95985308	JHWNOTUDIJWNCM-UHFFFAOYSA-N	206.676	2.442	30	40	BEEB	
C=CCOc1ccc(/C=N\O)cc1OC	100208925	GMHRAURMIAZAOE-WQLSENKSSA-N	207.229	2.068	30	40	BEEB	
CCSc1nc(N)c(C#N)c(C(F)(F)F)n1	225894239	RXQYIZHVIXRQRZ-UHFFFAOYSA-N	248.233	2.061	30	40	BEEB	
CC(=O)C1=C(C)NC(=O)C[C@H]1c1ccccc1	4267719	JEDILOFPFNDREI-LBPRGKRZSA-N	229.279	2.153	30	40	BEEB	biogenic
C/C(=N/N=C(/S)N1CCCC1)c1ccc[nH]1	5503027	DHYCUAXPRSHGFA-LCYFTJDESA-N	236.344	2.120	30	40	BEEB	
N#Cc1ccc(C(=O)Nc2cccnc2)cc1	15436215	OMHXOAPLNZOELY-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
C=CCNC(=O)CCn1nc(C)c2ccccc21	57279419	QXLBXRIURRLAIU-UHFFFAOYSA-N	243.310	2.037	30	40	BEEB	
CCOc1cccc(COC[C@H]2CO2)c1	95096192	NLSBCLLMNWDFOG-LBPRGKRZSA-N	208.257	2.001	30	40	BEEB	
C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C#N	216108934	YCJADKYLIJWJKP-UWVGGRQHSA-N	224.304	2.403	30	40	BEEB	
N#CCCNc1ccc(OCCC#N)cc1	3108833	HABBHIXUJBRQCP-UHFFFAOYSA-N	215.256	2.305	30	40	BEEB	
C=C(C)CN(CC)Cc1ccc(C(N)=O)cc1	53778629	FXYICMKTZWRYQR-UHFFFAOYSA-N	232.327	2.184	30	40	BEEB	
N#CCSc1nnc(Cc2ccccc2)o1	12249266	ANLLKOBGWXICKS-UHFFFAOYSA-N	231.280	2.276	30	40	BEEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1Nc1nccs1	100950488	VZWCZMKDWNRERD-PAYWZXMISA-N	223.301	2.184	30	40	BEEB	
C=CCNC(=O)/C=C/c1c(OC)cccc1OC	4685311	LZXVFYRJUNBWGO-CMDGGOBGSA-N	247.294	2.019	30	40	BEEB	
C#C[C@H](C)OC(=O)c1cccc(COC)c1	96442444	ITODXFOJEUUAHW-JTQLQIEISA-N	218.252	2.012	30	40	BEEB	
C[C@H](C#N)Sc1ncc2ccccn12	79440942	FZMDXWAFQJXCOL-MRVPVSSYSA-N	203.270	2.338	30	40	BEEB	
CC[C@@](C)(C#N)OC(=O)c1occc1C	95997386	LXHMKGLBOBYGKB-NSHDSACASA-N	207.229	2.437	30	40	BEEB	
C=C(C)CNCc1ccc(OC)cc1OC	71024864	XYTAJRYJKHIEHB-UHFFFAOYSA-N	221.300	2.370	30	40	BEEB	
N#C[C@@H](c1ccccc1)c1cccc(C(=O)O)n1	72319863	JCQPALJUGWVYFA-NSHDSACASA-N	238.246	2.435	30	40	BEEB	
N#Cc1ccc(NCCOc2ccccc2)nc1	40480094	MZNVUJXUAWDYPQ-UHFFFAOYSA-N	239.278	2.444	30	40	BEEB	
C=CCSc1nc2ccccc2c(=O)n1C	2694912	VBBIIJGUWXWTFD-UHFFFAOYSA-N	232.308	2.212	30	40	BEEB	
CC1(C)[C@H]2CC=C(COC[C@@H]3CO3)[C@@H]1C2	4200087	RBGNHUKDHOJNTP-TUAOUCFPSA-N	208.301	2.394	30	40	BEEB	
C[C@]12CCC3=CC(=O)CC[C@H]3[C@@H]1CC[C@@H]2O	4829826	RHXBLHCLAZYVEJ-RFGFWPKPSA-N	220.312	2.463	30	40	BEEB	
Cc1cccc(OC/C(O)=N/c2ncn[nH]2)c1C	18190666	FWPCWEJGLURNAP-UHFFFAOYSA-N	246.270	2.089	30	40	BEEB	
N#CCN1CCC(Cc2ccccc2)CC1	19852172	SHAVSWMWBQLOQB-UHFFFAOYSA-N	214.312	2.465	30	40	BEEB	
N#Cc1cc2c(nc1Br)CCC2	32253787	FLZZELMHCJWMOC-UHFFFAOYSA-N	223.073	2.204	30	40	BEEB	
N#CCN1CCC[C@@H]1Cc1ccccc1	55505312	IEHAEEIXKIFSHN-CYBMUJFWSA-N	200.285	2.217	30	40	BEEB	
COC(=O)[C@@H]1O[C@]12C[C@@H](C)CC[C@H]2C(C)C	84324350	RYYBZZQMUCEJDU-ZPFDUUQYSA-N	226.316	2.389	30	40	BEEB	
CCO[C@@H]1C[C@H](N(C)CC#N)C12CCCC2	96419719	UYXLNHBQWUXYPM-NWDGAFQWSA-N	222.332	2.180	30	40	BEEB	
C=C(C)Cn1c(-c2cccs2)noc1=O	98018374	IBXHPBBXCAROPO-UHFFFAOYSA-N	222.269	2.141	30	40	BEEB	
C=C(C)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)CC[C@@H](O)[C@H]1C	104306710	PCBDXYONDOCJPR-JIQWVAHOSA-N	248.322	2.006	30	40	BEEB	
N#CC[C@](O)(c1ccc(Cl)nc1)C(F)F	1857793439	JDIHABXWNVBOTN-VIFPVBQESA-N	232.617	2.101	30	40	BEEB	
Cc1ccc(C(=O)/C=C/c2cnn(C)c2)o1	14180192	NRELAQZMNMQCFJ-SNAWJCMRSA-N	216.240	2.218	30	40	BEEB	
Cc1ccc(NC(=O)CSCC#N)cc1F	40072645	IJQPHXNOIZJRBD-UHFFFAOYSA-N	238.287	2.329	30	40	BEEB	
C=CCNc1ccc(C(=O)OCC)cc1N	42783848	GDFJTHOYXTYWMZ-UHFFFAOYSA-N	220.272	2.043	30	40	BEEB	
CCOC(=O)c1nc(C2CC2)ccc1C#N	43827986	FQHVEROZFWIFJE-UHFFFAOYSA-N	216.240	2.007	30	40	BEEB	
Cc1ccc(-c2nc(C/C(N)=N/O)c(C)o2)cc1	57478096	UGWAUIXNIZPIGM-UHFFFAOYSA-N	245.282	2.247	30	40	BEEB	
CCCN1CC[C@@H](CNc2ccc(C#N)cn2)C1	97159670	XEDPOPVLNGWMBN-ZDUSSCGKSA-N	244.342	2.097	30	40	BEEB	
CC(C)OCCCNc1ccc(N)cc1C#N	383252407	DMGQYNSURIEQNW-UHFFFAOYSA-N	233.315	2.367	30	40	BEEB	
C=C1C(=O)O[C@@H]2CC3=CCC[C@H](C)[C@@]3(C)[C@@H](O)[C@H]12	526850	YCGJWERFZRIVQQ-KJXAWDOSSA-N	248.322	2.211	30	40	BEEB	biogenic
C=CCNC(=O)c1cc(-c2cccs2)on1	2497882	JIJDMADKGRPAAB-UHFFFAOYSA-N	234.280	2.319	30	40	BEEB	
N#CCNC(=O)c1ccc(Cl)cc1Cl	4151023	WEIIHWUAMKABIR-UHFFFAOYSA-N	229.066	2.247	30	40	BEEB	
N#Cc1ccc(COC(=O)c2ccc[nH]2)cc1	6550954	PNFJHZOPSTVGIL-UHFFFAOYSA-N	226.235	2.243	30	40	BEEB	
Cc1cc(C)nc(N/N=C2\C[C@H]3C=CC[C@@H]23)n1	7891166	ZKPKWTXPFZNMJW-XLMABRIASA-N	228.299	2.457	30	40	BEEB	
Cc1nn(C)c(C)c1[C@@H]1CCCN1[C@@H](C)CC#N	72253579	ZZXRSXYBAWOIAP-GWCFXTLKSA-N	246.358	2.476	30	40	BEEB	
CCO/C=C/C(=O)c1ccc(OC)cc1	82545881	ZIPYCDFHTDSPIZ-CMDGGOBGSA-N	206.241	2.428	30	40	BEEB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(N)=S)C2	100931396	HFTWOMIQZXSECJ-FBMYWWAJSA-N	225.361	2.022	30	40	BEEB	
N#Cc1ccc(Nc2nc(C(=O)O)cs2)cc1	155814734	IFCJDDZPAUJVBX-UHFFFAOYSA-N	245.263	2.457	30	40	BEEB	
CN(C)/C=C/C(=O)C(Cl)(Cl)Cl	3215000	AWXKVAHJMRKYBX-ONEGZZNKSA-N	216.495	2.001	30	40	BEEB	
C[C@@H](C#N)Sc1nncn1-c1ccccc1	3452819	XOSCRXYNIWDWJN-VIFPVBQESA-N	230.296	2.271	30	40	BEEB	
CC(C)(C)NC(=O)c1cccc(C#N)c1	19508266	OCFUKDSLBRFLLF-UHFFFAOYSA-N	202.257	2.087	30	40	BEEB	
N#Cc1c(O)nc2c(c1C#N)CCCCCC2	35323566	YPBMBCSZDNLZKE-UHFFFAOYSA-N	227.267	2.190	30	40	BEEB	
Cn1cc(/C=C/C(=O)c2cccc(C#N)c2)cn1	48264067	AAWLACVTUQBAHW-AATRIKPKSA-N	237.262	2.188	30	40	BEEB	
C=CCN(CC=C)C(=O)c1cn2ccccc2n1	52930515	MXMFAFSNCATFEH-UHFFFAOYSA-N	241.294	2.149	30	40	BEEB	
N#CCCCS(=O)(=O)Cc1ccc(F)cc1	58263314	NOJOVFXUZRGROY-UHFFFAOYSA-N	241.287	2.044	30	40	BEEB	
CC[C@]1(c2ccccc2)O[C@]1(C)C(=O)OC	59442424	GLUXPXDMIYJSCD-CHWSQXEVSA-N	220.268	2.254	30	40	BEEB	
N#CCN(C(=O)c1ccc2cc[nH]c2c1)C1CC1	65894813	JKXCLENYGMZVGM-UHFFFAOYSA-N	239.278	2.296	30	40	BEEB	
COc1ncc(C#N)c(C)c1Br	616575819	IGXQLAVKJVHVMS-UHFFFAOYSA-N	227.061	2.033	30	40	BEEB	
CC(C)N(C[C@H]1CO1)C(=O)OC(C)(C)C	1535641458	FJRFKZVSCKQTND-VIFPVBQESA-N	215.293	2.031	30	40	BEEB	
CCO/C=C(\Br)C(=O)C(F)(F)F	3885885	ONAMOZNIUGKDIK-ARJAWSKDSA-N	247.010	2.391	30	40	BEEB	in-vitro
C[C@@H]1[C@@H]2C[C@H]([C@H](CN(C)C)/C2=N/O)C1(C)C	100315156	RBUXPEMEPZKZHZ-PNFDVCILSA-N	224.348	2.306	30	40	BEEB	
N#CCc1ccc(NC(=O)C2CCC2)cc1	8062182	LDTYONGMDJDPER-UHFFFAOYSA-N	214.268	2.491	30	40	BEEB	
CC(C)C1=C(O)C(=O)C(C(C)C)=C(O)C1=O	100930716	ZPTNYPFTBHSSHB-UHFFFAOYSA-N	224.256	2.074	30	40	BEEB	
c1cc(OC[C@@H]2CO2)ccc1CCOCC1CC1	22016650	DQRZXLUCRJNWKV-OAHLLOKOSA-N	248.322	2.433	30	40	BEEB	in-vitro
CCCN(CC#N)C(=O)c1cc(F)ccc1F	44372593	IIRWLXUTTZEMBZ-UHFFFAOYSA-N	238.237	2.341	30	40	BEEB	
C=C(C)CSc1nnc([C@@H]2CCCN2)o1	5573947	VYCMFSDMFLGWRN-QMMMGPOBSA-N	225.317	2.162	30	40	BEEB	
O=C1c2ccccc2N[C@H](c2ccccn2)N1O	6707146	PPDQQHXBKCJWAQ-LBPRGKRZSA-N	241.250	2.037	30	40	BEEB	
C=C(C)CN1c2ccccc2[C@H](C(N)=O)C[C@H]1C	71828128	JAMGHTHSNSMJGZ-DGCLKSJQSA-N	244.338	2.430	30	40	BEEB	
CC(C)n1cc(NC(=O)N(C)[C@H](C)CC#N)cn1	86301872	HJQQQSZZDZYGGH-SNVBAGLBSA-N	249.318	2.230	30	40	BEEB	
Cc1nc(N)nc(C)c1/N=C/c1ccco1	75279706	CJCSJFCBCNPNRD-AWNIVKPZSA-N	216.244	2.019	30	40	BEEB	
C=CCSCC(=O)N[C@@H](C)c1nccs1	84667935	OJWDIZYODSWPLL-QMMMGPOBSA-N	242.369	2.240	30	40	BEEB	
Cc1sc(C#N)nc1Br	261170400	ZRXUOQSQZVGYEF-UHFFFAOYSA-N	203.064	2.086	30	40	BEEB	
CC/C(=N\O)c1ccc(OC)cc1OC	5414730	VZWNXHHQJOTZDG-ZRDIBKRKSA-N	209.245	2.292	30	40	BEEB	
Cc1ccc(C2=CC(=O)C=CC2=O)cc1C	216039	CNTZMEBRQGEJNE-UHFFFAOYSA-N	212.248	2.395	30	40	BEEB	biogenic
N#CC1(c2ccc3c(c2)OCO3)CCC1	20429409	SRMXCMRSQZVCOE-UHFFFAOYSA-N	201.225	2.361	30	40	BEEB	
N#CCSc1ccccc1C(=O)NC1CC1	30057340	UEDDCJNXLIPMDX-UHFFFAOYSA-N	232.308	2.194	30	40	BEEB	
CC(C)[C@H](CC=O)NC(=O)OC(C)(C)C	34619937	OBWNQXOVRLYCEL-VIFPVBQESA-N	215.293	2.125	30	40	BEEB	
COc1ccc(OCCN(C)[C@@H](C)CC#N)cc1	49836455	QIWNFDGFNLQQPQ-LBPRGKRZSA-N	248.326	2.308	30	40	BEEB	
C#CCNc1ccc(C(=O)NC2CC2)c(Cl)c1	83812683	STXDPCVKPFAWLP-UHFFFAOYSA-N	248.713	2.277	30	40	BEEB	
C=C(C)[C@@H]1CC[C@]2(C)OC(=O)N(N(C)C)[C@@]12C	102988255	LGEHZYPILQDWCU-DRZSPHRISA-N	238.331	2.419	30	40	BEEB	
N#Cc1csc(C(=O)N2C[C@H]3CC[C@H]2C3)c1	104233773	BFIYRMYDRJCBDH-WPRPVWTQSA-N	232.308	2.244	30	40	BEEB	
CCc1cccc[n+]1CC(=O)c1ccccc1	1685118	XSLOYHRLBTWLMJ-UHFFFAOYSA-N	226.299	2.419	30	40	BEEB	
C=CC[C@@]12CC(=O)C=C1CCC1(C2)OCCO1	5601095	TYIPEOCYKAXMMG-ZDUSSCGKSA-N	234.295	2.375	30	40	BEEB	
C[C@H](/C=N\N=C(\N)S)c1ccccc1	12410115	VYLUJWCEFTZZAU-HLPMDPMVSA-N	207.302	2.020	30	40	BEEB	
COc1ccc(/C=C2/C(=O)ON=C2C)cc1OC	17176006	KMSGCEWAAJQXFP-UXBLZVDNSA-N	247.250	2.020	30	40	BEEB	
COc1cc2c(=O)ccn(CC#N)c2cc1Cl	64874637	SQZPGZYVQQNWMF-UHFFFAOYSA-N	248.669	2.187	30	40	BEEB	
N#C[C@@H](/N=N\c1cccc2ccccc12)C(N)=O	100435720	GJEAPIMOWLZSRY-WGKGOADCSA-N	238.250	2.301	30	40	BEEB	
C[C@H]1C=CC=C[C@@H]2C[C@@H]1C(C#N)(C#N)C2(C#N)C#N	104283971	DOCDVFWWPJEXAC-XQQFMLRXSA-N	248.289	2.452	30	40	BEEB	
C=CCOc1c(C[C@H]2CO2)cccc1C[C@@H]1CO1	142666885	DGKRDMYSJQOARX-OKILXGFUSA-N	246.306	2.134	30	40	BEEB	
CCCCSc1nc(N)c(C#N)c(CC)n1	225891341	FDELBLSLSYSNPS-UHFFFAOYSA-N	236.344	2.385	30	40	BEEB	
CCOC(=O)/C(F)=C/c1cccc(C#N)c1	1625468	BVOCLGXXLPXBCG-XFFZJAGNSA-N	219.215	2.432	30	40	BEEB	
C=C(C)CN(CC)C[C@H](O)COc1ccccc1	2639084	FSXVYJQGLCOBIR-AWEZNQCLSA-N	249.354	2.324	30	40	BEEB	
CC[C@@H]1S/C(=N\c2ccc(F)cc2)NC1=O	8337244	YNCOAHHZTLKACK-VIFPVBQESA-N	238.287	2.455	30	40	BEEB	
Cc1nccc(CNc2cccc(F)c2C#N)n1	48346662	UIFJPOYKJHDVEB-UHFFFAOYSA-N	242.257	2.408	30	40	BEEB	
C=C[C@@H](C)OC(=O)c1cccc(C#N)c1	187640763	KBZNKINEMVVOTJ-SECBINFHSA-N	201.225	2.290	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@H](C#N)[C@H](F)C1	258501927	KWHUKXJETDUQKF-RKDXNWHRSA-N	228.267	2.105	30	40	BEEB	
C=C1C(=O)O[C@H]2CC3=CCC[C@@H](C)[C@@]3(C)[C@@H](O)[C@@H]12	4082279	YCGJWERFZRIVQQ-FTDPQWIQSA-N	248.322	2.211	30	40	BEEB	biogenic
C#CCNC(=O)c1csc(-c2ccccc2)n1	71801454	JLIJWBJKMZSVOF-UHFFFAOYSA-N	242.303	2.173	30	40	BEEB	
O/N=C1/CCC=CCC[C@H]1Sc1ncn[nH]1	100977158	INHDHJBUHGRUHT-HKVLEBIFSA-N	238.316	2.226	30	40	BEEB	
O=C1C2=C(C(=O)c3cnccc31)[C@H]1C=C[C@@H]2CC1	104220699	NCNRQBOCQNWNKQ-BDAKNGLRSA-N	237.258	2.353	30	40	BEEB	
N#Cc1ccc(/C=N/c2ccc(C(N)=O)cc2)cc1	288310	VXOGTVVKBLNYPZ-VCHYOVAHSA-N	249.273	2.408	30	40	BEEB	
O=C(O)/C(Cc1ccc(Cl)cc1Cl)=N\O	5031795	MWFZHPKGSYBDFA-WQLSENKSSA-N	248.065	2.451	30	40	BEEB	
C/N=C(/Nc1ccc(OC)cc1)SC	8552836	YTVWMIFMAJJHQP-UHFFFAOYSA-N	210.302	2.456	30	40	BEEB	
C/C(=N\O)c1cc(Br)ccc1N	17323733	OSKADVORXDUYQM-VZUCSPMQSA-N	229.077	2.230	30	40	BEEB	
C[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H](C)O1	19482253	WOBNYJJHTJFBJI-TXEJJXNPSA-N	230.311	2.167	30	40	BEEB	in-vitro
C#CCNC(=O)c1cc2c(s1)CCCCC2	21903326	OZHTXWUELRYRKE-UHFFFAOYSA-N	233.336	2.380	30	40	BEEB	
Cc1cnc(NC(=O)C2(C#N)CCCC2)s1	29852326	NXMFQDHBYYZWNX-UHFFFAOYSA-N	235.312	2.474	30	40	BEEB	
N#Cc1ccc(Cn2ccnc2)c(Cl)c1	39474110	CZODSZNSWNDVBM-UHFFFAOYSA-N	217.659	2.456	30	40	BEEB	
CON=C1CCN(C(=O)CC(C)(C)C)CC1	60420651	HPRQNYUQWREDCV-UHFFFAOYSA-N	226.320	2.047	30	40	BEEB	
CCC(=O)N[C@@H](C#N)c1ccc(F)cc1F	68419408	GXGNEYVROHEVLI-JTQLQIEISA-N	224.210	2.056	30	40	BEEB	
COc1ccc(Br)cc1/C=N/O	100291757	FOPPMJDZHLMQIP-BJMVGYQFSA-N	230.061	2.266	30	40	BEEB	
COc1cccc(/C=N\O)c1OC(F)F	101523890	ZSZXHBFYNYQNTG-XGICHPGQSA-N	217.171	2.105	30	40	BEEB	
O=S(=O)(C#Cc1ccccc1)c1ccccc1	1641110	VGIWSFWOJJDQAR-UHFFFAOYSA-N	242.299	2.470	30	40	BEEB	
CC(=O)O[C@@H]1CCCC2=CC(=O)CC[C@@]21C	1766521	IZUFGEIDJGKEJU-OLZOCXBDSA-N	222.284	2.398	30	40	BEEB	biogenic
Cc1cc(NC(=O)CC#N)n(-c2ccccc2)n1	3239303	PPKHCCIWEGJDSZ-UHFFFAOYSA-N	240.266	2.033	30	40	BEEB	
N/C(=N\O)c1cc(Cl)cc(Cl)c1	4394682	DAZPWIRNTCKHSL-UHFFFAOYSA-N	205.044	2.088	30	40	BEEB	
CC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccccc1	6272796	HFCJRRRWKUNNFC-ZDUSSCGKSA-N	244.294	2.246	30	40	BEEB	
Oc1ccccc1/C=N/Nc1ccncc1	6829285	BOADIDAZRTZJJY-NTEUORMPSA-N	213.240	2.233	30	40	BEEB	
C[C@H]1OC(NC(C)(C)C)=N/C1=N/C(C)(C)C	13402032	YOELUODDMIPLFW-MRVPVSSYSA-N	225.336	2.346	30	40	BEEB	biogenic
C=C(C)[C@]1(C)CC(=O)N1C(=O)OC(C)(C)C	72481913	FGFGDNJWOQMEEK-LBPRGKRZSA-N	225.288	2.489	30	40	BEEB	
C=CCO[C@H](C)C(=O)Nc1sc(C)nc1C	75107227	RINMHMXTSBNFEV-MRVPVSSYSA-N	240.328	2.290	30	40	BEEB	
N#CC1(c2ccc(F)cn2)CCC(=O)CC1	81991147	HDKXMFFUWRVKOK-UHFFFAOYSA-N	218.231	2.125	30	40	BEEB	
N#Cc1cnc(Cl)c([N+](=O)[O-])c1Cl	207000484	OCJPGECKCVYJOG-UHFFFAOYSA-N	217.999	2.168	30	40	BEEB	
C=CCCN1CC(n2cnc3ccccc32)C1	1776008515	JGOPLMZHXHKNMO-UHFFFAOYSA-N	227.311	2.469	30	40	BEEB	
Cc1ccc2cc(C(=O)N(C)CC#N)[nH]c2c1	69348208	JHXVXDLGXOYDFH-UHFFFAOYSA-N	227.267	2.072	30	40	BEEB	
CC(C)CNC1=CC(=O)c2ccccc2/C1=N\O	96336723	DRSIBNIUYZUMPD-JQIJEIRASA-N	244.294	2.191	30	40	BEEB	
N=C1N=C/C(=N/Nc2ccccc2F)S1	111910572	OJPZNWLTFAVXDA-QTWGFOEFSA-N	222.248	2.303	30	40	BEEB	
N#Cc1ccc(O[C@H]2CC[C@H](N)CC2)cc1	299891131	HPELXNHOEXFXFZ-AULYBMBSSA-N	216.284	2.207	30	40	BEEB	
Cn1cc(C#N)c2ncc(Br)cc21	953069680	AJTRBNKRUCOLPI-UHFFFAOYSA-N	236.072	2.207	30	40	BEEB	
Cc1ccc(S(=O)(=O)OCC(C)C)cc1	1752819	QIMRPGAQCKHRKB-UHFFFAOYSA-N	228.313	2.356	30	40	BEEB	in-vitro
C=CC[C@@H](C(=O)OC)[N+]1(CC=C)CCCCC1	2290392	IWIMWDGPPHNUHZ-ZDUSSCGKSA-N	238.351	2.291	30	40	BEEB	
CCOC(=O)c1cc(CC)nc(Cl)c1C#N	35572399	NRVQDUBEXOIOOH-UHFFFAOYSA-N	238.674	2.346	30	40	BEEB	
CCc1ccsc1C(=O)N(CC#N)C1CC1	58342240	RZNZTVRXMDXCOK-UHFFFAOYSA-N	234.324	2.439	30	40	BEEB	
N#Cc1cc(C2OCCCO2)ccc1F	71789050	GSWHWJOQQXLUGU-UHFFFAOYSA-N	207.204	2.133	30	40	BEEB	
C=CCOc1ccccc1CNC(=O)NC(C)C	71897548	JRQWWJJARVAREB-UHFFFAOYSA-N	248.326	2.459	30	40	BEEB	
CCc1ccc(C(=O)Nc2ccc(C#N)cn2)o1	78449271	WTSWRJPOBYIREL-UHFFFAOYSA-N	241.250	2.361	30	40	BEEB	
C#C[C@@]12C[C@@H]1CCN(C(=O)OC(C)(C)C)C2	1083813045	YREJLWBXJRIHPZ-GWCFXTLKSA-N	221.300	2.267	30	40	BEEB	
O=C(/C=C/N1CCCC1)c1ccccc1	4265242	WYSYREZQTVOTLS-DHZHZOJOSA-N	201.269	2.479	30	40	BEEB	
CC1CCN(c2ncccc2C#N)CC1	19519209	ZWQZILMEYWNDPU-UHFFFAOYSA-N	201.273	2.190	30	40	BEEB	
N#Cc1ccc(Oc2ccc(N)cn2)cc1	22215695	LSLVSYKUKNPQNE-UHFFFAOYSA-N	211.224	2.328	30	40	BEEB	
C#C[C@H](Cc1ccccc1)NC(=O)/C=C/C=C/C	38338067	UQEGHLSPMMNCLD-GFRCLSAQSA-N	239.318	2.479	30	40	BEEB	
CCN(CCC#N)C(=O)c1cccc(N(C)C)c1	42454304	GSGGEDSUSTVILK-UHFFFAOYSA-N	245.326	2.128	30	40	BEEB	
C=CCN(CC=C)c1cc(Cl)ncn1	42783517	BWAALBRZWRTHHR-UHFFFAOYSA-N	209.680	2.308	30	40	BEEB	
C#CCNC(=O)c1cc2ccc(C)cc2nc1C	48099365	WTIHBPGKDQGPGV-UHFFFAOYSA-N	238.290	2.215	30	40	BEEB	
C=CC/N=C(/NCC=C)NCc1cccs1	78752012	IJQOXXIXNSVYQB-UHFFFAOYSA-N	235.356	2.155	30	40	BEEB	
CCCc1nn([C@@H](C)CC)c(N)c1C#N	87503587	FOJOUYAWYDATDO-QMMMGPOBSA-N	206.293	2.260	30	40	BEEB	
CC(C)CO[C@@H]1CCN(C[C@H](C#N)CCC#N)C1	89840277	VUTPOFIPOQVRSH-UONOGXRCSA-N	249.358	2.177	30	40	BEEB	
O/N=C\c1cccc(OCc2cccnc2)c1	97054192	YSEWNGORSFRMGB-DHDCSXOGSA-N	228.251	2.469	30	40	BEEB	
Cc1ccc(OCC#N)c(NC(=O)C(C)C)c1	217373274	IPNFNXBFEPMDQB-UHFFFAOYSA-N	232.283	2.492	30	40	BEEB	
CC(C)=NOC(=O)c1ccc([N+](=O)[O-])cc1	342457	IDKQOTZUMMBSPN-UHFFFAOYSA-N	222.200	2.147	30	40	BEEB	
C=CCN(CC=C)C[C@H](N)c1ccccc1	20071273	RVABMTMWVAKENT-AWEZNQCLSA-N	216.328	2.360	30	40	BEEB	
CCOc1ccc(Br)c(C#N)n1	116878689	BAODPLKDLXXVJV-UHFFFAOYSA-N	227.061	2.114	30	40	BEEB	
N=c1ccn(/C=C/C(=O)c2ccc(F)cc2)cc1	409415755	SLKNZGGLUNNHCE-JXMROGBWSA-N	242.253	2.460	30	40	BEEB	
Cc1nn(C)cc1[C@@H](C)Nc1ncccc1C#N	75138147	WEBSATYHIRZGFH-SECBINFHSA-N	241.298	2.168	30	40	BEEB	
COC(=O)[C@@]1(C)O[C@]1(C)c1ccccc1F	85657963	QQDBBXUFSQHKAC-VXGBXAGGSA-N	224.231	2.003	30	40	BEEB	
CCOC(=O)ON=C(C)C(=O)c1ccccc1	299888798	YDMWUMUNUXUYKT-UHFFFAOYSA-N	235.239	2.418	30	40	BEEB	
CC[C@](C)(O)C#Cc1ccc(N(C)C)cc1	95632992	HVRLPPHNYZXHBC-AWEZNQCLSA-N	217.312	2.265	30	40	BEEB	
CC(C)Oc1ccc(C[C@H](C#N)C(=O)O)cc1	585656339	WIYCVOLJHYTLKK-LLVKDONJSA-N	233.267	2.241	30	40	BEEB	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)CC[C@@H]12	5432927	SOEFILJAGJAINE-XEGUGMAKSA-N	244.290	2.340	30	40	BEEB	biogenic,in-vitro
C=C1C(=O)O[C@H]2C[C@]3(C)C=CC(=O)C(=C)[C@H]3C[C@@H]12	5641301	LXMUZMFQJGRVFW-WJNVRWDZSA-N	244.290	2.196	30	40	BEEB	endogenous,in-man
CC(=O)/C(C#N)=N/Nc1cccc(Cl)c1	5377876	VHXWMADWRHFOTB-GXDHUFHOSA-N	221.647	2.220	30	40	BEEB	
C#CCOc1cccc(/C=C2/C(=O)ON=C2C)c1	208816267	LHBFOFBWGFZVOH-UKTHLTGXSA-N	241.246	2.015	30	40	BEEB	
C=CCNC(=O)c1ccccc1SC(C)=O	1573808	UOACQRNRLHSFKB-UHFFFAOYSA-N	235.308	2.241	30	40	BEEB	
COc1ccc(O)c(/C=N/N2CCCCC2)c1	3356801	WJCNKTNRDDBVQH-GXDHUFHOSA-N	234.299	2.221	30	40	BEEB	
CC/N=C(/NC)N[C@@H](C)c1cc(C)ccc1OC	95397690	LDBOSTLIHSBLDO-NSHDSACASA-N	249.358	2.250	30	40	BEEB	
CC[C@H](CC#N)NC(=O)c1cc2ccccn2c1	97140585	XJUYXTSRMLFMDO-GFCCVEGCSA-N	241.294	2.361	30	40	BEEB	
CN(Cc1ccc(N)cc1)c1ccc(C#N)cn1	37672691	HBCHNXDRMAJRPT-UHFFFAOYSA-N	238.294	2.172	30	40	BEEB	
CCOC(=O)c1ncc(Cl)c(C#N)c1Cl	66323411	QCDKAYLLFNQOQY-UHFFFAOYSA-N	245.065	2.437	30	40	BEEB	
C=CCC[C@H](O)CNCc1ccccc1	26897794	YEXVZKNEKXULCW-ZDUSSCGKSA-N	205.301	2.103	30	40	BEEB	
CC[C@@H](C)NC(=O)Nc1ccc(C#N)cc1	32779378	PPMUPDTWCIAFJL-SECBINFHSA-N	217.272	2.478	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@]2(C=O)CCC[C@@H]12	1535644978	HVTHBIZBDGHIFI-MFKMUULPSA-N	239.315	2.365	30	40	BEEB	
N#Cc1ccc(NCc2cccnc2)c(N)c1	35674426	GDLJVMCEYFGLKO-UHFFFAOYSA-N	224.267	2.148	30	40	BEEB	
Cc1cc(C(=O)c2cccc(C#N)c2)ccn1	45038501	DHUSXCZBMXGLRL-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
N#C/N=C/Nc1ccccc1Br	256050551	FLHVIIBEDUEROS-UHFFFAOYSA-N	224.061	2.370	30	40	BEEB	
CC1=NOC(=O)/C1=C\c1ccccc1C	17127624	NZFZLCJYRLGOEO-XFFZJAGNSA-N	201.225	2.311	30	40	BEEB	
Clc1ccc(/C=N/c2nnn[nH]2)c(Cl)c1	1726507	KEOITBYEMBFJQV-NYYWCZLTSA-N	242.069	2.257	30	40	BEEB	
CC(C)(C)C(=O)NOC(=O)c1ccc(F)cc1	1395532	GOGPTJWNCOUGBZ-UHFFFAOYSA-N	239.246	2.060	30	40	BEEB	
CS/C(N)=N\N=C(\C)c1ccccc1	5282368	DVVVZOBYOOTDAM-WQLSENKSSA-N	207.302	2.088	30	40	BEEB	
C=CC[C@@]1(C(=O)OCC)C(=O)Nc2ccccc21	5952991	MLVDNNGWEVJHPL-AWEZNQCLSA-N	245.278	2.016	30	40	BEEB	
COC1=CC(=O)[C@@H]2CC(C)=CC[C@@]2(C)C1=O	17322689	WPVWCISWXIIUIV-TVQRCGJNSA-N	220.268	2.031	30	40	BEEB	
C[C@H]1CN([C@@H](C#N)c2ccccc2F)CCO1	41097115	LYJRBWDFMGIOQE-GWCFXTLKSA-N	234.274	2.111	30	40	BEEB	
CCOC(=O)/C(=C\Nc1ccccc1)C(C)=O	100104718	RTSPULFOVBVSIK-XFXZXTDPSA-N	233.267	2.135	30	40	BEEB	
CC[C@H](N)CNc1c(C#N)cnc2ccccc12	104205991	XZJPNRBANBVPBI-NSHDSACASA-N	240.310	2.256	30	40	BEEB	
N#CCCC[S@](=O)c1ncccc1Cl	123399455	NTLQDPOKWAWRCS-CQSZACIVSA-N	228.704	2.146	30	40	BEEB	
O=C(O)C[n+]1ccc(/C=C\c2ccccc2)cc1	4895952	VFORMBHYTYDKEY-SREVYHEPSA-O	240.282	2.229	30	40	BEEB	
COCCCNc1oc(-c2ccco2)nc1C#N	5252399	ZTHXLSVSQQBAHJ-UHFFFAOYSA-N	247.254	2.255	30	40	BEEB	
CC(C)C[C@@H](C#N)NC(=O)c1ccc(F)cc1	57523263	FZPFXGDPVHCPLO-LBPRGKRZSA-N	234.274	2.494	30	40	BEEB	
CCN(CC#N)C(=O)/C=C/c1ccsc1	68241439	FAQJGQXPYULENC-ONEGZZNKSA-N	220.297	2.133	30	40	BEEB	
Cc1nc(NC(C)(C)C)ccc1/C=N/O	72225002	NKWHHLWCKUCBDI-KPKJPENVSA-N	207.277	2.409	30	40	BEEB	
O=C(OCc1ccccc1)N1CCC[C@@]2(CO2)C1	95077825	VXHCCNHBPGQJKU-AWEZNQCLSA-N	247.294	2.188	30	40	BEEB	
COc1ccc(/C=C/C(=O)/C=C\N(C)C)cc1	100353560	CBUFWNOYKAVVIK-FGRLGTARSA-N	231.295	2.353	30	40	BEEB	
Cc1nn(C[C@@H]2CCC(F)(F)C2)cc1C#N	334950627	JQDACISQKYPZNO-SECBINFHSA-N	225.242	2.499	30	40	BEEB	
C=CC[C@]12CC(=O)C=C1CCC1(C2)OCCO1	1616116	TYIPEOCYKAXMMG-CYBMUJFWSA-N	234.295	2.375	30	40	BEEB	
CCCCCCCCC[C@](C)(O)C(N)=O	2046520	LSOHYQDOEYZTDO-LBPRGKRZSA-N	215.337	2.363	30	40	BEEB	
CC1=C/C(=N\C(=O)c2ccco2)C(C)=CC1=O	3078576	NDGDKUQSUXTTLE-GXDHUFHOSA-N	229.235	2.336	30	40	BEEB	
N#CCOC(=O)c1ccc2ccccc2c1O	3439028	KZHBDNRFKOGPTQ-UHFFFAOYSA-N	227.219	2.226	30	40	BEEB	
C=CCN1C(=O)C(=O)c2cc(C)cc(C)c21	5031951	KJOHGXKAXSSYIN-UHFFFAOYSA-N	215.252	2.019	30	40	BEEB	
Cc1nc(C(=O)N2CCC(C)CC2)ccc1C#N	40073476	VXDATCDIVHEDEL-UHFFFAOYSA-N	243.310	2.134	30	40	BEEB	
CN(CCc1ccncc1)c1ccc(C#N)cn1	48260645	CGYJWYYCIUFCKW-UHFFFAOYSA-N	238.294	2.027	30	40	BEEB	
N#Cc1c(F)cccc1N1CCC[C@@H](CCO)C1	69847193	SWBWQMASQNBQQO-NSHDSACASA-N	248.301	2.296	30	40	BEEB	
N#CCN[C@@H](C1CCCC1)C(F)(F)F	91710496	XBIZQLTYCLYFCS-QMMMGPOBSA-N	206.211	2.221	30	40	BEEB	
N#Cc1cc2cc(CCO)ccc2nc1Cl	95919778	VZXMPDQMGXADIQ-UHFFFAOYSA-N	232.670	2.295	30	40	BEEB	
O=C(OCc1ccccc1)N1CC[C@H]2O[C@@H]2CC1	113980030	IITJMAOVBYABLN-CHWSQXEVSA-N	247.294	2.186	30	40	BEEB	
C/N=C(\NC)NCc1c(C)oc2ccccc12	184815528	HKIWHUFKXLYJRK-UHFFFAOYSA-N	231.299	2.036	30	40	BEEB	
COCCOc1c(N)cc(C#N)n1C1CCCC1	225875878	WEZCMFQALUBRNM-UHFFFAOYSA-N	249.314	2.082	30	40	BEEB	
C=CCN(CC=C)C[C@@H](O)COc1ccccc1	2638978	JRGMLYQFVCUDCG-CQSZACIVSA-N	247.338	2.100	30	40	BEEB	
O=C1c2ccccc2N[C@@H](c2ccccn2)N1O	6707144	PPDQQHXBKCJWAQ-GFCCVEGCSA-N	241.250	2.037	30	40	BEEB	
N#Cc1cccnc1Oc1ccccc1N	21953648	KGHTTZLDSGIPPV-UHFFFAOYSA-N	211.224	2.328	30	40	BEEB	in-vitro
CC(C)[C@@](C)(C#N)NC(=O)c1ccccc1F	32735994	GFOFIXOWLXSUPW-CYBMUJFWSA-N	234.274	2.494	30	40	BEEB	
N#CC1(c2nc([C@H]3CCCCCN3)no2)CCC1	96001560	OTOMFYFCUZPTOG-SNVBAGLBSA-N	246.314	2.220	30	40	BEEB	
N#C/N=C\N1CCC(Cc2ccccc2)CC1	104200646	BDXYIHRZRBQZOX-VBKFSLOCSA-N	227.311	2.450	30	40	BEEB	
O=C(C[n+]1ccc2ccccc2c1)C1CC1	139602684	XWDWXAJWUJGAFV-UHFFFAOYSA-N	212.272	2.106	30	40	BEEB	
CCCOc1ccc2c(c1)[C@@H](CC#N)C(=O)N2C	218779407	TZLAIVZUKRSRLC-LLVKDONJSA-N	244.294	2.449	30	40	BEEB	
COC(=O)CCCC(=O)c1cccc(C#N)c1	575361882	PTFHNTZZHXMUDV-UHFFFAOYSA-N	231.251	2.084	30	40	BEEB	
NC(=O)c1cccc(/N=C/c2ccccc2O)c1	566862	SECFMQSBTCSYGL-CXUHLZMHSA-N	240.262	2.242	30	40	BEEB	
CC(C)(C)OC(=O)COc1ccc(C#N)cc1	3326685	CJXDECGJSGYAQU-UHFFFAOYSA-N	233.267	2.279	30	40	BEEB	in-vitro
COc1cc(C#N)ccc1OC[C@@H]1CCCO1	19507979	HFFFAWDOTQUHJB-NSHDSACASA-N	233.267	2.125	30	40	BEEB	in-vitro
N#Cc1cccc(C(=O)c2ccccn2)c1	43210474	XWRQAJFQCTZUJA-UHFFFAOYSA-N	208.220	2.184	30	40	BEEB	
C/N=C1/S/C(=C/c2cccs2)C(=O)N1C	103586608	ZJCMYIVCUCKUKX-UMYLGFLZSA-N	238.337	2.280	30	40	BEEB	
COc1cc(C)ccc1B1OC(C)(C)C(C)(C)O1	196874801	AWAHITZHCWNFEJ-UHFFFAOYSA-N	248.131	2.303	30	40	BEEB	in-vitro
CC[C@H](C)n1nc(C(F)(F)F)c(C#N)c1N	225832913	KAIAIHFEMTUESF-YFKPBYRVSA-N	232.209	2.327	30	40	BEEB	
C=CCN1C(=O)N/C(=C/c2ccc(C)cc2)C1=O	409136940	UBRSMZGWJKVQGR-FMIVXFBMSA-N	242.278	2.074	30	40	BEEB	
C#C[C@@H](OC(=O)c1sc(C)nc1C)C1CC1	97032397	PCLAEYIGTLBNBW-SNVBAGLBSA-N	235.308	2.329	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CC(=O)C=C(C)[C@@H]3C[C@@H]12	6634434	VTEFIBXQBGMXNK-XPCVCDNBSA-N	246.306	2.420	30	40	BEEB	biogenic
CC[C@H](C)Sc1nc(C)c(C#N)c(N)n1	225890872	NBXWHXLFGFZYSD-LURJTMIESA-N	222.317	2.130	30	40	BEEB	
CC[C@]12CCN(C(=O)OC(C)(C)C)C[C@H]1O2	242548620	LPMTZMOCMSCLAH-SKDRFNHKSA-N	227.304	2.175	30	40	BEEB	
C#Cc1cc(N2CCCCC2)cc2nonc12	78546362	JXXYSCRZDJAWDP-UHFFFAOYSA-N	227.267	2.194	30	40	BEEB	
O=C1NCCC/C1=N/Nc1ccc(Cl)cc1	36427460	CLMKXPFKQHSMCA-GDNBJRDFSA-N	237.690	2.018	30	40	BEEB	
C=CCNC(=O)[C@H](C)Nc1ccc(CC)cc1	20314974	XQPLOTAIZSVGIX-NSHDSACASA-N	232.327	2.352	30	40	BEEB	
C[C@@H]1C2=C(CC(C)(C)CC2=O)NC(=S)[C@@H]1C#N	497103	QFQJDPSEYXZOSD-JGVFFNPUSA-N	248.351	2.336	30	40	BEEB	
C=CCSC(CC)(CC)C(=O)NC	1670292	VWMYKAKTFDWXNE-UHFFFAOYSA-N	201.335	2.210	30	40	BEEB	
CN/C(S)=N/N=C\[C@H](C)c1ccccc1	12635758	FJVUIJZUUONJCP-LMRAXHDRSA-N	221.329	2.281	30	40	BEEB	
C[C@H](C#N)Sc1nnnn1C1CCCCC1	36398238	YFLFMPSVIVKBEY-MRVPVSSYSA-N	237.332	2.182	30	40	BEEB	
C=CCN(CC=C)CC[C@@H]1CCCNC1	42783353	CFPMVHTVDCMLRQ-ZDUSSCGKSA-N	208.349	2.050	30	40	BEEB	
C=CCN1CCN(c2cccc(OC)c2)CC1	44868007	BUDLVKFZTJMYLN-UHFFFAOYSA-N	232.327	2.003	30	40	BEEB	
C#Cc1ccnc(NC(=O)OC(C)(C)C)c1	66309131	YZLOEVLUFORFSJ-UHFFFAOYSA-N	218.256	2.410	30	40	BEEB	
CC1(CNc2cccc(F)c2C#N)COC1	70559422	LCNPHKGVRUGQKW-UHFFFAOYSA-N	220.247	2.146	30	40	BEEB	
C=C(C)CN1c2ccccc2[C@@H](C(N)=O)C[C@@H]1C	71828127	JAMGHTHSNSMJGZ-AAEUAGOBSA-N	244.338	2.430	30	40	BEEB	
Cc1nc(C)c(CN(C)[C@@H](C)CC#N)s1	75110260	BHWYGLHOGZQBJD-QMMMGPOBSA-N	223.345	2.494	30	40	BEEB	
N#Cc1ccc(-c2cccc(CO)c2)nc1	85664532	ABWVDSRYLVXBNG-UHFFFAOYSA-N	210.236	2.113	30	40	BEEB	
CC1(C[C@@H]2[C@@H](CC#N)C2(C)C)OCCO1	4863004	GZLMNNOSVJLTCB-NXEZZACHSA-N	209.289	2.325	30	40	BEEB	
N#CCCN1CCCN(CC2CCCCC2)CC1	54318130	KTCXJYVNMHXWBB-UHFFFAOYSA-N	249.402	2.488	30	40	BEEB	
C=C(C)CCOC(=O)c1cn2ccccc2n1	78949199	FXAHBFITMXUPLM-UHFFFAOYSA-N	230.267	2.457	30	40	BEEB	
CCC[C@@H](C#N)OC(=O)c1ccc2c(c1)OCO2	79094533	PIZCUNQXELSHPB-JTQLQIEISA-N	247.250	2.264	30	40	BEEB	
C=C(C)CO/N=C(/N)c1ccc(F)c(F)c1	89508380	XNOAKMQYLRBMFK-UHFFFAOYSA-N	226.226	2.178	30	40	BEEB	
C#CCNC(=O)CCCc1c[nH]c2ccccc12	21903281	BCPSQPUBTOVAFI-UHFFFAOYSA-N	240.306	2.240	30	40	BEEB	
CCOc1ccc2c(C)c(C#N)c(=O)oc2c1	24863067	YQZMSWSKDBDRKI-UHFFFAOYSA-N	229.235	2.372	30	40	BEEB	
CC[C@@H](C)[C@@H](C#N)NC(=O)OC(C)(C)C	39093711	FZTVKXQXWQJUTR-RKDXNWHRSA-N	212.293	2.449	30	40	BEEB	
N#C[C@@H]1CNC[C@@H]1c1cccc(Cl)c1	210855467	OGEUGMIXYQUWHI-MWLCHTKSSA-N	206.676	2.167	30	40	BEEB	
C=CCNC(=O)NCc1ccc(Cl)cc1	32862389	LMHQEUGZKPOPMZ-UHFFFAOYSA-N	224.691	2.325	30	40	BEEB	
Cc1nc(C(=O)NCCCC(C)C)ccc1C#N	32816698	YKGDTWVXNPUFQB-UHFFFAOYSA-N	245.326	2.428	30	40	BEEB	
CCCCn1nc(C(C)(C)C)c(C#N)c1N	225831842	RFWPZSIVRFTKOO-UHFFFAOYSA-N	220.320	2.435	30	40	BEEB	
N#C[C@H]1CNC[C@H]1c1ccccc1Cl	259673128	JXGRSWBBZMWJMA-WCBMZHEXSA-N	206.676	2.167	30	40	BEEB	
O=C(/C=C(\O)c1nccs1)C(F)(F)F	4277629	PAXWCDSEDVWDFW-ARJAWSKDSA-N	223.175	2.173	30	40	BEEB	
COc1ccc(-n2cccc2/C=N/O)cc1	17041260	SJAGIORPOBKVLA-UKTHLTGXSA-N	216.240	2.294	30	40	BEEB	
C=CCN1CCN(c2ccccc2OCC)CC1	40162231	QMMCHECPIFNEQD-UHFFFAOYSA-N	246.354	2.393	30	40	BEEB	
COc1cc(C#N)ccc1OCC1CC1	36765351	NSAOPACNNIGLFU-UHFFFAOYSA-N	203.241	2.356	30	40	BEEB	
COC1=CC(=O)[C@@H]2CC=C(C)C[C@]2(C)C1=O	1600185	OKNMBZHNQLZKAQ-ZANVPECISA-N	220.268	2.031	30	40	BEEB	
COc1cc(/C=N/O)ccc1OC(C)C	11952621	ZWVPRUMWJACKFV-KPKJPENVSA-N	209.245	2.291	30	40	BEEB	in-vitro
COC(=O)c1cc(Br)c(C#N)s1	82048810	CLUNERGOTORYPP-UHFFFAOYSA-N	246.085	2.169	30	40	BEEB	
CCC[C@H](C#N)OC(=O)c1ccc2c(c1)OCO2	79094537	PIZCUNQXELSHPB-SNVBAGLBSA-N	247.250	2.264	30	40	BEEB	
N#Cc1cc(C=O)cn2c1nc1ccccc12	1535542364	AAAGFMXNNFBPTD-UHFFFAOYSA-N	221.219	2.172	30	40	BEEB	
C=CCSCC(=O)Nc1ncccc1C	71530613	ITLJCSFHFFVLCB-UHFFFAOYSA-N	222.313	2.248	30	40	BEEB	
O=[N+]([O-])c1cc(/C=N\O)ccc1Cl	2531035	ONIQTTDQIOTCLD-WTKPLQERSA-N	200.581	2.056	30	40	BEEB	
CC/C(C)=N/N1C(=O)c2ccccc2C1=O	4675000	PKDVPQIFKHJZNL-MDWZMJQESA-N	216.240	2.069	30	40	BEEB	
C=CCn1c(=S)[nH]c2sccc2c1=O	6456686	CBGGZFBMKNURDF-UHFFFAOYSA-N	224.310	2.307	30	40	BEEB	in-vitro
Cc1ccc(C2=CC(=O)C[C@](C)(O)C2)cc1	40174952	YZORQCMUMDDSSP-CQSZACIVSA-N	216.280	2.492	30	40	BEEB	
Cc1cc(C)c2c(=O)ccn(CC#N)c2c1	53994854	DUOREOLVAXNVGT-UHFFFAOYSA-N	212.252	2.142	30	40	BEEB	
CCCCCCN/C(N)=N/Cc1nccs1	71847244	XANYBLNIZRUNHJ-UHFFFAOYSA-N	240.376	2.128	30	40	BEEB	
N#Cc1n[nH]nc1-c1ccc(C(F)(F)F)cc1	96524710	RQGDWZCCLURMPT-UHFFFAOYSA-N	238.172	2.362	30	40	BEEB	
CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O	100254154	MDCGEAGEQVMWPE-SXGMEYSMSA-N	208.301	2.485	30	40	BEEB	in-vitro,metabolite
N#C[C@@H]1CC(c2ccc(Cl)cc2)=NO1	146365251	ZXECSZDWMQSGCW-VIFPVBQESA-N	206.632	2.357	30	40	BEEB	
CCc1nc(SCC(C)C)nc(N)c1C#N	225891397	QWFFTMBCURBARO-UHFFFAOYSA-N	236.344	2.241	30	40	BEEB	
N#C[C@@H]1CNC[C@@H]1c1ccc(Cl)s1	409424343	YQHXCYUTWVLZFZ-RQJHMYQMSA-N	212.705	2.228	30	40	BEEB	
CCO/C(C)=N/OC(=O)c1ccccc1	1732512	PNULUYNWZNQACM-FMIVXFBMSA-N	207.229	2.213	30	40	BEEB	
N#CC1(C#N)[C@H](c2ccccc2)NN2C=CC=C[C@@H]21	5902020	OXBZTIUVEFGIMH-KGLIPLIRSA-N	248.289	2.034	30	40	BEEB	
C=CCNC(=O)CCC(=O)Nc1ccccc1C	10372556	BNOODPHALOTGTD-UHFFFAOYSA-N	246.310	2.016	30	40	BEEB	
CS/C(N)=N\C(=O)OCc1ccccc1	34950623	ZHNUXJSPYNQQHV-UHFFFAOYSA-N	224.285	2.001	30	40	BEEB	in-vitro
N#CC1(C(=O)NCCC2=CCCCC2)CC1	49026628	UJCZSSQGKVKUKC-UHFFFAOYSA-N	218.300	2.297	30	40	BEEB	
N/N=C1/c2ccccc2-c2c(O)cccc21	104102095	DFQIKIMTGYSHJG-SQFISAMPSA-N	210.236	2.084	30	40	BEEB	
C=CCNC(=O)c1ccc2oc(Cl)nc2c1	225976333	BISAAWKIIMXRDZ-UHFFFAOYSA-N	236.658	2.397	30	40	BEEB	
C/C(=N\NC(=N)N)c1ccc(Cl)c(Cl)c1	5446416	WSAFOSLUYCQLSH-LHHJGKSTSA-N	245.113	2.200	30	40	BEEB	
C[C@@H](S)c1ccc(S(C)(=O)=O)cc1	20476633	AUANUWLPRULWHI-SSDOTTSWSA-N	216.327	2.081	30	40	BEEB	
CCOC(=O)CCCc1ccc(C#N)cc1	36467458	ZORSOGWZLSCDQV-UHFFFAOYSA-N	217.268	2.444	30	40	BEEB	
C=CCNC(=O)Nc1ccccc1-n1cccn1	48152245	MYAYVELPFHVTFI-UHFFFAOYSA-N	242.282	2.180	30	40	BEEB	
Cc1ccc(C(=O)N(CC#N)C2CC2)s1	58279615	VAMQSHXZAINMFL-UHFFFAOYSA-N	220.297	2.185	30	40	BEEB	
C=CCNC(=O)CCCOc1ccccc1C	58290888	PBTFIUKKHYVMJJ-UHFFFAOYSA-N	233.311	2.456	30	40	BEEB	
CCOC(C#Cc1ccccc1C=O)OCC	72220878	YGHRRFFVMLSCKN-UHFFFAOYSA-N	232.279	2.250	30	40	BEEB	
CCC(CC)S(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1C	84727697	BGBDQVICDOVDQP-CBAPKCEASA-N	233.333	2.117	30	40	BEEB	
CC(C)NC(=O)c1ccc(C2(C#N)CC2)cc1	96494793	WHQJHOQNYYQALE-UHFFFAOYSA-N	228.295	2.380	30	40	BEEB	
CCNC(=S)N/N=C1/CCCC[C@@H]1C	34718049	QTGCODYOHFVFMZ-ILETWAPCSA-N	213.350	2.037	30	40	BEEB	
C=CCn1nc(C)cc1-c1ccc(C(=O)O)o1	85392446	KCGFWVDNCBHEQF-UHFFFAOYSA-N	232.239	2.336	30	40	BEEB	
C=CCN(CCO)Cc1ccc(C)s1	93511893	RXFYOTKDVILRKQ-UHFFFAOYSA-N	211.330	2.037	30	40	BEEB	
COC[C@H](NCc1ccc(F)c(C#N)c1)C1CC1	97110066	VRJHRZCLWCKFQC-AWEZNQCLSA-N	248.301	2.212	30	40	BEEB	
C[C@H](Nc1ccc(C#N)nc1)[C@@H]1CCCOC1	97236040	FCQNMCSPQGUPHM-WDEREUQCSA-N	231.299	2.180	30	40	BEEB	
O=C(/C=C(\O)C(F)(F)F)c1cccnc1	100925214	QKVQUDIPDPLURP-YWEYNIOJSA-N	217.146	2.269	30	40	BEEB	
N#Cc1ccnc(OC2CCSCC2)c1	585654651	KHFNBLZIVQQWBJ-UHFFFAOYSA-N	220.297	2.228	30	40	BEEB	
C=CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)C1CC(C)C1	1565550801	FVBUKMINRSRKGU-LFGDDXOXSA-N	249.354	2.225	30	40	BEEB	
C#CCOc1cc2c(cc1CC=C)OCO2	1652129	LGUJCWARFZKHMK-UHFFFAOYSA-N	216.236	2.156	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Nc1cccc(CC)c1	20315693	LZLKWONHGPWXRN-LLVKDONJSA-N	232.327	2.352	30	40	BEEB	
C[C@]1(O)CC(=O)C=C(c2ccc([N+](=O)[O-])cc2)C1	40174928	IQLBJUQZLFZSEV-CYBMUJFWSA-N	247.250	2.092	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)Cc1ccccc1F	40357266	NILIRLBIHPSPQF-CYBMUJFWSA-N	234.274	2.177	30	40	BEEB	
CC1(C)CN(C(=O)C2(C#N)CCC2)C1(C)C	80407127	RECQMUDKNDRRBR-UHFFFAOYSA-N	220.316	2.327	30	40	BEEB	
C=CCN[C@H]1CCN(Cc2ccccn2)C[C@H]1C	97103763	DALGVJGGVHEDMY-HIFRSBDPSA-N	245.370	2.068	30	40	BEEB	
C[C@]12CCC3(C[C@H]1CC[C@H]1O[C@@H]12)OCCO3	104082948	VOQOBIIWFFSTHZ-WYUUTHIRSA-N	224.300	2.097	30	40	BEEB	
C=C(C)CN1CCC(Cn2cccn2)CC1	105920134	NOFPIXLBTBETEV-UHFFFAOYSA-N	219.332	2.171	30	40	BEEB	
N#Cc1c(OC(F)(F)F)cccc1[N+](=O)[O-]	199556256	HNMRVEIEMLTHTI-UHFFFAOYSA-N	232.117	2.365	30	40	BEEB	
C=CCc1cc(Br)cc(CO)c1O	216778544	OUPUWUXIJVBMJG-UHFFFAOYSA-N	243.100	2.376	30	40	BEEB	
Cc1cccc(C)c1-n1nc(C)c(C#N)c1N	604941585	MOWNOUFMCHNQEQ-UHFFFAOYSA-N	226.283	2.251	30	40	BEEB	
CC1(C)OB(C[C@H]2CCCNC2)OC1(C)C	1554713944	BYFZEVYYOJFZBC-SNVBAGLBSA-N	225.141	2.078	30	40	BEEB	
C=CCCC(=O)NC[C@H](O)c1cc(C)oc1C	1565520078	CKFXXWXXJUDDQL-LBPRGKRZSA-N	237.299	2.012	30	40	BEEB	
O=C(C=C(O)c1ccncc1)c1ccncc1	1857793765	KEQVTWUWWKYNAM-UHFFFAOYSA-N	226.235	2.258	30	40	BEEB	
O=C(/C=C(\O)C(F)(F)F)c1ccccn1	12505076	FVPJCWDPQNYOQL-YVMONPNESA-N	217.146	2.269	30	40	BEEB	in-vitro
CN(CCC#N)C(=O)c1c(F)cccc1Cl	19833755	OLEIDBNUPHFGDW-UHFFFAOYSA-N	240.665	2.465	30	40	BEEB	
C#CCN1CCN([C@H](C)c2ccsc2)CC1	97378924	ZEWZOCVJWJKTPT-GFCCVEGCSA-N	234.368	2.060	30	40	BEEB	
COc1ccccc1[C@H](C)OC[C@H]1CO1	95096313	XNOGOVWXTOESSL-UWVGGRQHSA-N	208.257	2.172	30	40	BEEB	
COc1ccc(/C=C/C(=O)[C@@]2(C)O[C@@H]2C)cc1	4083833	PMXWIBYDHUMXJN-GWNGEMBASA-N	232.279	2.455	30	40	BEEB	biogenic
C=CCN(CC=C)C(=S)NCC(=C)C	6262199	SYXTWSLZSKORAG-UHFFFAOYSA-N	210.346	2.111	30	40	BEEB	
CNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N	35672242	YSLHGLWYGUPZHK-UHFFFAOYSA-N	244.210	2.163	30	40	BEEB	
N#CCNC(=O)c1csc(-c2ccccc2)n1	58179160	AOALRNNOWNFLTD-UHFFFAOYSA-N	243.291	2.063	30	40	BEEB	
N#CCCN(Cc1ccncc1)CC1CC1	84615140	GWKNNBMMGKQAHQ-UHFFFAOYSA-N	215.300	2.207	30	40	BEEB	
C#CC[C@H](C)OC(=O)c1ccnc(SC)c1	97049063	AEHFAVASFJGPRN-VIFPVBQESA-N	235.308	2.372	30	40	BEEB	
C#CCn1c(C)nc(-c2ccccc2F)c1N	100761301	KASCWPNZHLLNJQ-UHFFFAOYSA-N	229.258	2.213	30	40	BEEB	
N#CC(=O)c1ccc(OC(F)(F)F)cc1	103613515	RSIOHZGSPZDOOF-UHFFFAOYSA-N	215.130	2.291	30	40	BEEB	
C=C1C(=O)O[C@]23[C@@H](CC[C@@]4(C)O[C@H]24)[C@H](C)CC[C@H]13	250905238	QWQSMEDUZQDVLA-UQCZZOPWSA-N	248.322	2.452	30	40	BEEB	
S=c1[nH]ncn1/N=C\c1ccccc1Cl	1635504	KIWDIADXVMTKPN-XGICHPGQSA-N	238.703	2.476	30	40	BEEB	
CC1=C[C@@H](C)[C@H](/C=N/n2cnnc2)[C@@H](C)C1	4763521	UAUNHPQNZAJKTA-ZLLDIHTLSA-N	218.304	2.350	30	40	BEEB	
CC[C@]1(C)NC(=O)N(/N=C/[C@@H]2CC=CCC2)C1=O	8073095	SGYQOLMPZPLFFC-HZDYLHMUSA-N	249.314	2.049	30	40	BEEB	
COc1ccc(/C=N/n2c(C)nnc2C)cc1C	15584468	QLIHCHFMQWEGSS-RIYZIHGNSA-N	244.298	2.094	30	40	BEEB	
OCC#Cc1cccc(Cl)c1Cl	22203460	VNJFVEPWLIJKJE-UHFFFAOYSA-N	201.052	2.337	30	40	BEEB	
CC1(C)[C@H]2CC=C(/C=N/n3cnnc3S)[C@@H]1C2	36748332	JTACCLKAIXNVEY-SCWKQBKQSA-N	248.355	2.393	30	40	BEEB	
CC(C)n1ncc(Br)c1C#N	75847256	YPNDAAQMPSJWFF-UHFFFAOYSA-N	214.066	2.098	30	40	BEEB	
O=C1CCCC(=O)C1=Cc1ccc([N+](=O)[O-])cc1	3107037	MICFTFQNZYBRMT-UHFFFAOYSA-N	245.234	2.300	30	40	BEEB	
CN/C(S)=N/N=C\c1c(F)cccc1Cl	4483080	BYQBFYAUKBCAEF-ACAGNQJTSA-N	245.710	2.318	30	40	BEEB	
C=C(C)COC(=O)c1ccc2cn[nH]c2c1	25787360	NPFJBDONSKTHRR-UHFFFAOYSA-N	216.240	2.296	30	40	BEEB	
N#Cc1ccc(Oc2ccc(N)cc2)nc1	36984661	WUAFDQWRXXMCBX-UHFFFAOYSA-N	211.224	2.328	30	40	BEEB	in-vitro
CCC(CC)CS(=O)(=O)/N=C(\O)C(C)C	79037130	WQNCVTJCBDXVJV-UHFFFAOYSA-N	235.349	2.365	30	40	BEEB	
C[C@H](CO)Nc1c(Cl)cccc1C#N	95944276	HLYBVYMEWSTDMG-SSDOTTSWSA-N	210.664	2.004	30	40	BEEB	
C=CCCC(=O)NC[C@H](OC)c1ccco1	206856582	VMRLZAWYJZVHPE-NSHDSACASA-N	223.272	2.050	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1nccc(OC)n1	664576917	OVESISOWCRHOKC-PHIMTYICSA-N	231.299	2.173	30	40	BEEB	
CC(=O)C(=Cc1ccc(N(C)C)cc1)C(C)=O	1625064	GQOXDIKQLKIPPC-UHFFFAOYSA-N	231.295	2.314	30	40	BEEB	biogenic
Cc1nc(C#N)c(NCc2ccccc2)o1	374188	UDTXFKKKCBEKEV-UHFFFAOYSA-N	213.240	2.467	30	40	BEEB	
C=CCOC[C@@H]1CO[C@H]([C@H]2CC=CCC2)O1	4743518	AOXFJTAWJREIAS-XQQFMLRXSA-N	224.300	2.287	30	40	BEEB	
CN1CCC/C1=C/C(=O)c1ccccc1[N+](=O)[O-]	104193501	FZZVTHZWGZLCQS-KTKRTIGZSA-N	246.266	2.387	30	40	BEEB	
N#CCc1ccc([N+](=O)[O-])cc1Br	37460584	SLKNLFRUKRDJJG-UHFFFAOYSA-N	241.044	2.423	30	40	BEEB	
CCO[P@](=O)(CC#N)c1ccccc1	3099446	FIUDVFGKPIDBAP-CQSZACIVSA-N	209.185	2.150	30	40	BEEB	
CC(C)NC(=O)Cn1cc(C#N)c2ccccc21	51319098	AKEGIIHXWAJANL-UHFFFAOYSA-N	241.294	2.038	30	40	BEEB	
CN(C)CC#CCCCCCCC#CCN(C)C	2280415	ZWFJZRUFKJFTSR-UHFFFAOYSA-N	248.414	2.457	30	40	BEEB	
O=C(O)c1cccc(-c2ccc(/C=N/O)o2)c1	4690616	IAJYPBLDDSFVDH-NTUHNPAUSA-N	231.207	2.453	30	40	BEEB	
C=CCN/C(=N/CCC)NCc1ncccc1C	89948064	BDPSICZGNDVINT-UHFFFAOYSA-N	246.358	2.021	30	40	BEEB	
CCN1CCCC[C@H]1CNc1ccc(C#N)cn1	71902744	HSDFMFSQUGAZSC-ZDUSSCGKSA-N	244.342	2.240	30	40	BEEB	
C#CCOc1ccc(CNc2ccn(C)n2)cc1	89756691	JYOAXLNPZUECAV-UHFFFAOYSA-N	241.294	2.044	30	40	BEEB	
C=C1CC[C@](C)(C(=O)C(=O)OC)C1(C)C	72207025	WWNJTJHQMMGYQN-GFCCVEGCSA-N	210.273	2.111	30	40	BEEB	
C=CCc1cccc(OCC)c1OCC(=O)O	98063824	LEMJFQDQZZGQAP-UHFFFAOYSA-N	236.267	2.277	30	40	BEEB	
CC1(C)[C@H]2CC[C@H](C2)[C@@H]1C/C=N/NC(N)=S	13865283	JRBXNCWJGKFUMH-SCTSFSIWSA-N	239.388	2.268	30	40	BEEB	
C=CCN1C(=O)CS/C1=N\c1ccc(O)cc1	18212723	VTRUQDDSWNCNSP-SEYXRHQNSA-N	248.307	2.141	30	40	BEEB	
N#Cc1ccc(CNC(=O)CC(F)(F)F)cc1	40498924	NSFDMUPIHVCAMR-UHFFFAOYSA-N	242.200	2.127	30	40	BEEB	
CCO/N=C(\C)c1cccc(NC(C)=O)c1	17695932	NFPGKDDMHBMGDY-NTEUORMPSA-N	220.272	2.406	30	40	BEEB	
CC(C)(C)[C@H]1CCc2[nH]c(=O)c(C#N)cc2C1	43404441	VNBVTUUAQZOGDB-NSHDSACASA-N	230.311	2.398	30	40	BEEB	in-vitro
N#CCN1CCO[C@@H](c2ccccc2Cl)C1	65588319	XLTUEHAUJXHQKU-GFCCVEGCSA-N	236.702	2.237	30	40	BEEB	
COc1cc2c(C#N)cn(C)c2cc1OC	82595871	GAUFLZHLYNTIRB-UHFFFAOYSA-N	216.240	2.067	30	40	BEEB	
COC(=O)c1ccc2occ(CC#N)c2c1	85390097	LOINBOQWXGJELB-UHFFFAOYSA-N	215.208	2.285	30	40	BEEB	
C#C[C@H](C)OC(=O)c1ccc2ccccc2n1	98015909	XSIBMKPUJYLPHO-JTQLQIEISA-N	225.247	2.413	30	40	BEEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1Nc1nccs1	100950484	VZWCZMKDWNRERD-ALKGUHOZSA-N	223.301	2.184	30	40	BEEB	
O/N=C1/CCC=CCC[C@@H]1Sc1ncn[nH]1	100977160	INHDHJBUHGRUHT-JRQKPSDVSA-N	238.316	2.226	30	40	BEEB	
C=C1CCC(NC(=O)C2CCOCC2)CC1	618256713	LHAOXHNVFWREGT-UHFFFAOYSA-N	223.316	2.028	30	40	BEEB	
C=C[C@H]1OC[C@@]2(CO)[C@@H](C)C=C(C)[C@@H]1[C@H]2C	518980	IWUQDBGHUILOGW-MRTXSQPYSA-N	222.328	2.398	30	40	BEEB	
C=C1C[C@@]2(CCOc3ccccc32)OC1=O	1865790	LNGKXKYTGKDIEA-CYBMUJFWSA-N	216.236	2.168	30	40	BEEB	
CC1=C2CCCC[C@]2(C)C=C(C(=O)O)C1=O	5080694	CKCKUYGNNBAVOH-CYBMUJFWSA-N	220.268	2.477	30	40	BEEB	
Cc1cc(COC(=O)c2ccc(C#N)cc2)no1	7755657	BSFJVZFBQDSYCW-UHFFFAOYSA-N	242.234	2.212	30	40	BEEB	
O=C[C@@H]1CCCN(Cc2ccccc2)CC1	38478290	ZXLSORCCVKGQBQ-CQSZACIVSA-N	217.312	2.488	30	40	BEEB	
Cc1noc(CCNc2ccc(C#N)cc2F)n1	71899478	IORNJJUHAFBYQY-UHFFFAOYSA-N	246.245	2.043	30	40	BEEB	
COC(=O)[C@]1(C)O[C@@]1(C)c1cccc(F)c1	85657838	DXLGMAWJMMNPNL-RYUDHWBXSA-N	224.231	2.003	30	40	BEEB	
C=CCNC(=O)CNC(C)(C)c1cccc(C)c1	96491927	YOLGJDSDKDZMCW-UHFFFAOYSA-N	246.354	2.122	30	40	BEEB	
C#CCCCCNC(=O)Nc1cc(C)ccn1	97372793	UPOPSPBOWJLPGS-UHFFFAOYSA-N	231.299	2.315	30	40	BEEB	
C=CCN/C=C1/C(=O)N(c2ccccc2)N=C1C	102106476	NUDQDPPEPHUCGC-JLHYYAGUSA-N	241.294	2.069	30	40	BEEB	
CC1=C[C@@H](C)[C@@H](/C=N/n2cnnc2)[C@H](C)C1	105211390	UAUNHPQNZAJKTA-BNWCWDABSA-N	218.304	2.350	30	40	BEEB	
CCn1nc(Cc2ccccc2F)c(C#N)c1N	225829971	IURFHCHJKWJPRP-UHFFFAOYSA-N	244.273	2.087	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(C)n(C)n1	620312905	QYSDXZBFWRECCY-TXEJJXNPSA-N	245.326	2.052	30	40	BEEB	
CC(C)OC(=O)[C@@H]1O[C@H]1c1ccccc1	1734107	VKEMYLFSAOCKSY-WDEREUQCSA-N	206.241	2.078	30	40	BEEB	
COP(=O)(OC)[C@@]1(C(C)(C)C)CO1	2028682	LQMCZLCKLLVBNJ-MRVPVSSYSA-N	208.194	2.245	30	40	BEEB	
COc1ccc(NC=C(C(C)=O)C(C)=O)cc1	4235505	PIJAKDGFCHPAFX-UHFFFAOYSA-N	233.267	2.169	30	40	BEEB	biogenic
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1NCc1ccccc1	100993730	JOGYSXHYVYBWNU-SAVHUXLCSA-N	230.311	2.405	30	40	BEEB	
Cc1cc(C)cc(NC(=O)CSCC#N)c1	1806656	MCEGBLJHXGPEPE-UHFFFAOYSA-N	234.324	2.499	30	40	BEEB	
N#C[C@@H]1CNC[C@H]1c1ccc(Cl)s1	409424341	YQHXCYUTWVLZFZ-RNFRBKRXSA-N	212.705	2.228	30	40	BEEB	
N#CCCCSc1nnc(-c2ccc[nH]2)o1	18365582	DAOAWNYBENTHOU-UHFFFAOYSA-N	234.284	2.461	30	40	BEEB	
CCCSc1nc(N)c(C#N)c(CCC)n1	225891766	ADGZQZJSZUIKKX-UHFFFAOYSA-N	236.344	2.385	30	40	BEEB	
CCn1c(C#N)cc(N)c1N1CCCCCC1	225872343	LJZSWGRBIMPGTP-UHFFFAOYSA-N	232.331	2.342	30	40	BEEB	
C=CCN1C(=O)CC2(CCC(C)CC2)C1=O	89923030	NMNRYKYVZYSWLN-UHFFFAOYSA-N	221.300	2.128	30	40	BEEB	
CCCn1c(C#N)cc(N)c1N(CC)CC	225863846	QXDWCPNIJSDKIN-UHFFFAOYSA-N	220.320	2.198	30	40	BEEB	
CC(C)COS(=O)(=O)c1ccccc1	95803262	NFRRFEFZKGNYKS-UHFFFAOYSA-N	214.286	2.048	30	40	BEEB	
CC[C@@]12CN(C(=O)OC(C)(C)C)CC[C@@H]1O2	252481981	CWGZAHSXOFAPMZ-JOYOIKCWSA-N	227.304	2.175	30	40	BEEB	
CCC(=O)OCC#Cc1cccc(F)c1	95632448	QDUWLOSBXULJGQ-UHFFFAOYSA-N	206.216	2.130	30	40	BEEB	
CC(C)(O)COc1cccc(Cl)c1C#N	96483161	AQAHBNWFJPASDZ-UHFFFAOYSA-N	225.675	2.361	30	40	BEEB	
C(#Cc1ccccc1)CNCc1ccco1	7523718	SKIYVFATMQGIDC-UHFFFAOYSA-N	211.264	2.421	30	40	BEEB	
COc1ccc(/C=N\N=C\c2ccco2)c(O)c1	16919330	WCDQEGRDRRKDHX-DJJIWSAGSA-N	244.250	2.447	30	40	BEEB	
COc1ccc(OC)c(-n2cccc2C#N)c1	1731441	SGNWRSBWQCZLHW-UHFFFAOYSA-N	228.251	2.366	30	40	BEEB	
Cc1onc(-c2ccccc2)c1C(=O)OCC#N	3512527	IICDFFWKLSBJPA-UHFFFAOYSA-N	242.234	2.330	30	40	BEEB	
N#CCSc1nc2c(cc1C#N)CCC2	4455830	LHALNSSGNJCCDL-UHFFFAOYSA-N	215.281	2.058	30	40	BEEB	
CCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2	8772681	FCSUVJWYIHCWKI-UHFFFAOYSA-N	248.351	2.377	30	40	BEEB	
O/N=C/c1snnc1-c1ccccc1	13402253	OOXKLBANBDAIPJ-UXBLZVDNSA-N	205.242	2.013	30	40	BEEB	
CC(C)[C@@](C)(C#N)NC(=O)Cc1cccc(F)c1	32735990	UYVLWCAODYYUDR-CQSZACIVSA-N	248.301	2.423	30	40	BEEB	
CCC[C@@H](C#N)NC(=O)Cc1ccc(C)s1	71185127	XGYRRTAOKOZLCB-JTQLQIEISA-N	236.340	2.408	30	40	BEEB	
N#Cc1ccc(N[C@@H]2CCC[C@@H]3OCC[C@@H]32)nc1	98020227	OKNXPVZRXXOSOQ-UPJWGTAASA-N	243.310	2.323	30	40	BEEB	
C=C(Cl)C[C@H](NC(=O)OC(C)(C)C)C(=O)O	536949529	WJNCHVJEXCRQHP-ZETCQYMHSA-N	249.694	2.107	30	40	BEEB	
CC(C)C(=O)[C@H](C#N)c1ccc([N+](=O)[O-])cc1	536953717	PANUWOIYTVYKPF-LLVKDONJSA-N	232.239	2.427	30	40	BEEB	
CNc1oc(-c2cccs2)nc1C#N	529410	NKWCHLPAXWCPAD-UHFFFAOYSA-N	205.242	2.316	30	40	BEEB	
CC(=O)Nc1ccc(C#N)c(OC(F)F)c1	3258198	MMFUQFZDFWWOAN-UHFFFAOYSA-N	226.182	2.118	30	40	BEEB	
C=CCO[C@@H](C)CC(C)(C)OC(C)=O	4728628	PJQRXKYABKWGTO-VIFPVBQESA-N	200.278	2.309	30	40	BEEB	
C(=N/Nc1nncc2ccccc12)\c1ccc[nH]1	30955043	YCIYNMDSGMWSRR-CXUHLZMHSA-N	237.266	2.404	30	40	BEEB	
N#Cc1ccc(N[C@H]2CCCSC2)nc1	98018491	ZVPIQWHGQVWICV-JTQLQIEISA-N	219.313	2.261	30	40	BEEB	
CN(C)C1CCC(Oc2ncccc2C#N)CC1	585655279	ZXBWVTNBEQFVGS-UHFFFAOYSA-N	245.326	2.205	30	40	BEEB	
N#Cc1cc(Cl)c2c(c1)OCCCO2	4206731	JRRIILKHMRCTNI-UHFFFAOYSA-N	209.632	2.373	30	40	BEEB	in-vitro
CC/C(=N\OCc1ccccc1)C(=O)O	17149454	XMAAOPAZUBODOG-ZRDIBKRKSA-N	207.229	2.054	30	40	BEEB	
CN1CCCN(c2ccc(C#N)cc2Cl)CC1	62793617	PEIQRDFWKKDICG-UHFFFAOYSA-N	249.745	2.354	30	40	BEEB	
C/C=C/C=C/C(O)=N/S(=O)(=O)C[C@H](C)CC	79029173	SHISAHABSBJURR-OUQACBRMSA-N	245.344	2.451	30	40	BEEB	
C#CCn1cc(CN(C)C[C@H]2CC=CCC2)cn1	92039191	NVUZTHFDIWFRQU-AWEZNQCLSA-N	243.354	2.304	30	40	BEEB	
C[C@H](C#N)NC(=O)C1(Cc2ccccc2)CCC1	96466314	YZRYLYVEJDVNGE-GFCCVEGCSA-N	242.322	2.428	30	40	BEEB	
COc1cc(OC)cc([C@H]2C[C@H]2C=O)c1	96530129	SMGJOWIFIMFXRK-JOYOIKCWSA-N	206.241	2.006	30	40	BEEB	
CC(=O)O[C@H]1C(=O)C=C[C@@H]2CC(C)=CC[C@]21C	104260213	UILRYHFRCSUHAV-KWCYVHTRSA-N	234.295	2.420	30	40	BEEB	
CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(F)cc1	500987	ZGMKWCCGAWUSGD-GFCCVEGCSA-N	248.257	2.043	30	40	BEEB	
Cc1cc(O)ccc1N=C1C=CC(=O)C=C1	4416660	JDVNCLNMQFTTLI-UHFFFAOYSA-N	213.236	2.468	30	40	BEEB	
CCCNC(=O)Nc1cccc(C#N)c1	20257203	KJAALUBBCUYHAA-UHFFFAOYSA-N	203.245	2.090	30	40	BEEB	
N#CCn1cc(C(F)(F)F)cc(Cl)c1=O	33513362	YWEPFZZCKFRDFU-UHFFFAOYSA-N	236.580	2.044	30	40	BEEB	
C=CCSc1nc2oc(C)c(C)c2c(=O)[nH]1	36644070	BANRGBODZXZKOM-UHFFFAOYSA-N	236.296	2.411	30	40	BEEB	
N#Cc1ccc(N2C[C@@H]3CCC[C@H]3C2)nc1	98019105	HRHQTCOUNLFSMM-RYUDHWBXSA-N	213.284	2.190	30	40	BEEB	
O=C(O)C12C[C@@H]3C[C@H](CC(S)(C3)C1)C2	100253206	WADGEHQFVRJJIQ-GHQHZXSUSA-N	212.314	2.340	30	40	BEEB	
C=C(C)[C@]12O[C@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C	169621150	PCBDXYONDOCJPR-SAFZEOACSA-N	248.322	2.006	30	40	BEEB	in-vitro
N#Cc1c(OCc2ccc(Cl)cc2)noc1N	225849830	UDPBOEULCPTVAD-UHFFFAOYSA-N	249.657	2.361	30	40	BEEB	
CC1(C)OB(C2=CC[C@@](C)(O)CC2)OC1(C)C	306523017	MVSUFXACLHMPIE-CYBMUJFWSA-N	238.136	2.479	30	40	BEEB	
CC(C)(C)OC(=O)N1CC2(CCC2)C[C@H]1C=O	1535543823	VUZPMRWMURVFQG-JTQLQIEISA-N	239.315	2.365	30	40	BEEB	
CC(C)OC(=O)[C@@H]1O[C@@H]1c1ccccc1	1734105	VKEMYLFSAOCKSY-GHMZBOCLSA-N	206.241	2.078	30	40	BEEB	
O=C1[C@H]2CCC[C@H]1[C@]13CCCC[C@@]1(C2)O3	2131450	DCWMFQNNBBMQRZ-JULQROHOSA-N	206.285	2.457	30	40	BEEB	biogenic
CC(=O)C(=NNc1ccccc1Cl)C(C)=O	3083179	ZDTVQEDIMLDGAH-UHFFFAOYSA-N	238.674	2.286	30	40	BEEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCCCCC1	5621512	SGPMTQRECRYWLQ-OIEOPMSVSA-N	222.332	2.491	30	40	BEEB	
COC(=O)[C@@]1(C)O[C@]1(C)c1cccc(F)c1	85657836	DXLGMAWJMMNPNL-VXGBXAGGSA-N	224.231	2.003	30	40	BEEB	
COc1ccc([C@@H](C)OC[C@@H]2CO2)c(OC)c1	95096324	MVTJOLJKASXLKU-MWLCHTKSSA-N	238.283	2.180	30	40	BEEB	
N#Cc1cnc(Br)cc1Cl	147836377	TYVSQVFRVJAIGI-UHFFFAOYSA-N	217.453	2.369	30	40	BEEB	
CC[C@]12CN(C(=O)OC(C)(C)C)CC[C@H]1O2	252481982	CWGZAHSXOFAPMZ-SKDRFNHKSA-N	227.304	2.175	30	40	BEEB	
N#Cc1cncc2cc(Br)cnc12	72236072	RBUFOLIDSPMAKH-UHFFFAOYSA-N	234.056	2.264	30	40	BEEB	
CN(C)[C@H](CNc1ccc(F)cc1C#N)C1CC1	91482012	LYNIXUWMFVHHTK-CQSZACIVSA-N	247.317	2.449	30	40	BEEB	
COc1ccc(C#C[C@@H](O)C(C)C)cc1OC	95631960	TXVGVEDSWDWYKW-GFCCVEGCSA-N	234.295	2.072	30	40	BEEB	
CC(=C/c1ccccc1)/C=N/n1cnnc1	229093	TUAGATMTKGEPHX-PDAQCIJPSA-N	212.256	2.216	30	40	BEEB	
CC(C)(C)C(=O)ONC(=O)c1ccc(F)cc1	1395534	PXGRUOPMNAJAMP-UHFFFAOYSA-N	239.246	2.060	30	40	BEEB	
C=C[C@@](C)(CC[C@@H]1OC1(C)C)OC(C)=O	5166744	SVXOLLYBCSDBKK-JQWIXIFHSA-N	212.289	2.452	30	40	BEEB	
CC(=O)Nc1ccc2cc(C#N)cnc2c1	78404175	KBQMVJPJTQXRKP-UHFFFAOYSA-N	211.224	2.065	30	40	BEEB	
CCS(=O)(=O)/N=C(\O)C[C@H](C)CC(C)C	84811579	QASWTKMHGLLBPO-SECBINFHSA-N	235.349	2.365	30	40	BEEB	
Cc1nc(Sc2nccnc2C#N)oc1C	95397029	FRJZFKFNIOYRAC-UHFFFAOYSA-N	232.268	2.104	30	40	BEEB	
C[C@H]1C[C@@H](C)CN(c2ncccc2C#N)C1	19436973	CLCWKGRKVKNGOX-PHIMTYICSA-N	215.300	2.436	30	40	BEEB	
N#CCc1c[nH]c2ccc([N+](=O)[O-])cc12	1691424	BAYBZUUQTBZGPJ-UHFFFAOYSA-N	201.185	2.142	30	40	BEEB	in-vitro
Cc1c(C#N)c(N)n(-c2ccc(O)cc2)c1C	9118005	ORLWWXAAGUIXEC-UHFFFAOYSA-N	227.267	2.254	30	40	BEEB	in-vitro
C#CCNC(=O)N(C)[C@H](C)c1ccc(F)cc1	22390545	AGIZAYAGLHAUPH-SNVBAGLBSA-N	234.274	2.161	30	40	BEEB	
N#CCCCSc1nnnn1-c1ccccc1	2476376	MZTWOESCUJLVBK-UHFFFAOYSA-N	245.311	2.058	30	40	BEEB	
COc1cc(N2CCCC2)ccc1/C=N/O	4747624	QZOIRASHFKWBFD-UKTHLTGXSA-N	220.272	2.104	30	40	BEEB	
Cn1cc(/C=C/C(=O)c2ccccc2O)cn1	39650532	ZEYYYHXXOSNJTE-VOTSOKGWSA-N	228.251	2.022	30	40	BEEB	
C[C@@H](OC[C@H]1CO1)c1ccc(F)c(F)c1	95096322	RSAGHWMFUGUHBG-APPZFPTMSA-N	214.211	2.441	30	40	BEEB	
CCOc1cc(C)ccc1C(=O)CC#N	106679548	KBBXNKBJZCQZLI-UHFFFAOYSA-N	203.241	2.490	30	40	BEEB	
CN(Cc1cnccn1)c1ccc(F)cc1C#N	91484222	XLZHBTVLVKNZPJ-UHFFFAOYSA-N	242.257	2.124	30	40	BEEB	
C#Cc1ccc([N+](=O)[O-])cc1Br	238057214	ZCKDIJFZESCGFE-UHFFFAOYSA-N	226.029	2.339	30	40	BEEB	
Cc1nn(C)c(C)c1C#C[Si](C)(C)C	203600074	FDQBTISJLKODKO-UHFFFAOYSA-N	206.365	2.266	30	40	BEEB	
C=CCCC(=O)NC[C@@H](OC)c1ccco1	206856625	VMRLZAWYJZVHPE-LLVKDONJSA-N	223.272	2.050	30	40	BEEB	
CCc1noc(COc2ccc(C#N)cc2)n1	20253722	BMHIRHBRVOVGDT-UHFFFAOYSA-N	229.239	2.083	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)O[C@]13CC=C(C)[C@H]23	7677	UVJYAKBJSGRTHA-OEMOEHNSSA-N	246.306	2.372	30	40	BEEB	in-vitro
COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(C)=O	8298115	GXEXGWJEHNFOMV-NRZWERLCSA-N	249.266	2.133	30	40	BEEB	
CCc1ccc(N2C[C@H](C#N)CC2=O)cc1	11894194	QPEHUROJXIDDLM-NSHDSACASA-N	214.268	2.125	30	40	BEEB	
N#CC1(N)c2ccccc2-c2ccccc21	31614037	VAKSIXXPVOEHTQ-UHFFFAOYSA-N	206.248	2.393	30	40	BEEB	
C=CCNC(=O)CCC(=O)c1ccc(C)cc1	36138861	MOOARLCTGUNEIX-UHFFFAOYSA-N	231.295	2.260	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)c1cccc(F)c1	40358358	MGDVIODTCVGMOK-LBPRGKRZSA-N	220.247	2.248	30	40	BEEB	
CCN(Cc1ccccc1C#N)[C@H](C)COC	42252183	HPGWQKCJXRUMSI-GFCCVEGCSA-N	232.327	2.415	30	40	BEEB	
CCc1ccc([C@@]2(C)O[C@H]2C(=O)OC)cc1	59442521	WFHMMHPLSNLQBX-WCQYABFASA-N	220.268	2.036	30	40	BEEB	
CC[C@@]1(c2ccc(F)cc2)O[C@H]1C(=O)OC	59442547	YLJFJWKYWZFVDN-JQWIXIFHSA-N	224.231	2.003	30	40	BEEB	
CNc1cc(C(F)(F)F)cnc1C#N	95829746	NGZVKAKKARFPED-UHFFFAOYSA-N	201.151	2.014	30	40	BEEB	
C=CCN(CC=C)/N=N\c1ccc(C(N)=O)cc1	104196680	WBKLTFMVOLKCNZ-NXVVXOECSA-N	244.298	2.458	30	40	BEEB	
C#CC[C@@H](OC(=O)c1cncnc1C)C(C)(C)C	159667549	WNPCEKHQDPGFIF-GFCCVEGCSA-N	246.310	2.380	30	40	BEEB	
CC[C@@H](C)n1nc(C(C)C)c(C#N)c1N	225832563	BTZKUFYGKAPHIM-MRVPVSSYSA-N	206.293	2.431	30	40	BEEB	
C=CCNC(=S)NC[C@H]1C[C@H]2CC[C@H]1C2	254380317	MNPXIXIXWYSIMM-GARJFASQSA-N	224.373	2.073	30	40	BEEB	
C=CCN1C[C@H]2CC[C@@H](Oc3cccnc3)[C@H]2C1	257323606	WLBIQXPUKFZGJF-VHDGCEQUSA-N	244.338	2.357	30	40	BEEB	
CCCCNc1nc(C)c(N)c(COC)c1C#N	19933976	OEWLDEPWNZLLGN-UHFFFAOYSA-N	248.330	2.202	30	40	BEEB	
CC1(C)OB(C2=CC[C@@H](CO)CC2)OC1(C)C	299889393	IRWUYUOGEIWDLQ-SNVBAGLBSA-N	238.136	2.337	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1nccc(C)n1	853953685	XTNGDPATBUOSTQ-TXEJJXNPSA-N	215.300	2.472	30	40	BEEB	
N#CC1(C#N)[C@@H]2C=CC=CN2N[C@@H]1c1ccccc1	5901658	OXBZTIUVEFGIMH-UONOGXRCSA-N	248.289	2.034	30	40	BEEB	
Nc1cccc[n+]1/C=C/C(=O)c1ccc(F)cc1	5945711	UYDCJQYQAJVJLG-CSKARUKUSA-O	243.261	2.049	30	40	BEEB	
N/N=C/C(=O)c1ccc2c(c1)Cc1ccccc1-2	16524048	LENQYAZMUMRKQR-RQZCQDPDSA-N	236.274	2.385	30	40	BEEB	
O=C(/C=N/O)Nc1ccc(Cl)cc1Cl	104818	SMAMVCPTXWEWAE-NYYWCZLTSA-N	233.054	2.392	30	40	BEEB	
C[C@H]1CN(Cc2ccccc2)C[C@H]1C#N	2547041	SNGFETKZDQWILI-WCQYABFASA-N	200.285	2.278	30	40	BEEB	
C[C@H]1CCCCN1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	16609015	PHTSPGAVWDOLNO-LJSLWOQOSA-N	222.332	2.490	30	40	BEEB	
C[C@H]1C[C@H](C)CN(c2ncccc2C#N)C1	19436976	CLCWKGRKVKNGOX-QWRGUYRKSA-N	215.300	2.436	30	40	BEEB	
C=CCNC(=O)N[C@H](C)c1ccccc1	32862621	CUXHNUCGWAOKLC-SNVBAGLBSA-N	204.273	2.233	30	40	BEEB	
C[C@@H](C#N)n1nnc(-c2ccc(Cl)cc2)n1	36832775	XZFFODDGLGBZGK-ZETCQYMHSA-N	233.662	2.078	30	40	BEEB	
N#Cc1cc(Br)c2c(n1)CCCN2	62711050	VCZRZAKBOVDDTK-UHFFFAOYSA-N	238.088	2.074	30	40	BEEB	
CCn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@H](C)C1	225867055	HVIDSZDWUSWYPP-QWRGUYRKSA-N	246.358	2.444	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@@H](C=O)C(F)(F)C1	238099817	HRVYYOQPQLCSTP-QMMMGPOBSA-N	249.257	2.078	30	40	BEEB	
CO[C@@H]1[C@H]2CC[C@H]1N(Cc1cccc(C#N)c1)C2	247951824	MDVMGWPELGXLIQ-RRFJBIMHSA-N	242.322	2.167	30	40	BEEB	
C=CCc1c(O)ccc2ccc(=O)oc12	33341	BVHRLXSFKYPLBR-UHFFFAOYSA-N	202.209	2.227	30	40	BEEB	
Cc1cc(N(C)C)c(C#N)c(N2CCCCC2)n1	204329	MRRUIJWUKZCIFL-UHFFFAOYSA-N	244.342	2.318	30	40	BEEB	
C[C@@H](C#N)OC(=O)c1cc(Cl)ccc1O	7505970	HEYCJTPFIYNOBV-LURJTMIESA-N	225.631	2.114	30	40	BEEB	
CCOC(=O)[C@@H](C#N)/C=N/c1ccccc1	17314307	JNETWBWHRKUXBF-RSYJBZMQSA-N	216.240	2.092	30	40	BEEB	
CC/N=C(\NCC)N[C@@H]1C[C@@H]1c1ccccc1	58184957	LSJSLHYNLJYIMM-CHWSQXEVSA-N	231.343	2.118	30	40	BEEB	
N#CCCN(CC1CC1)Cn1cc(Cl)cn1	71800022	VYJJPTVTMHONOQ-UHFFFAOYSA-N	238.722	2.120	30	40	BEEB	
CC[C@](C)(O)C#Cc1ccc(F)c(F)c1	95631842	JVMYWQUZHAQWHR-LBPRGKRZSA-N	210.223	2.477	30	40	BEEB	
C#CCCCCNC(=O)Nc1ccc(C)cn1	97107677	BXULQPLPFFQKLD-UHFFFAOYSA-N	231.299	2.315	30	40	BEEB	
C/C(=N/O)c1ccc(Br)cc1O	100190143	NWRUTNXANKUWOG-YHYXMXQVSA-N	230.061	2.353	30	40	BEEB	
CC[C@]12CN(C(=O)OC(C)(C)C)CC[C@@H]1O2	252481980	CWGZAHSXOFAPMZ-CABZTGNLSA-N	227.304	2.175	30	40	BEEB	
Cc1ccc(C(=O)ON=C2CCN(C)CC2)cc1	262176	FREHWXIAZVLBMM-UHFFFAOYSA-N	246.310	2.233	30	40	BEEB	
N#Cc1cccc(CNCCCN2CCCC2)c1	20128977	ROCWXYWPEXWPAM-UHFFFAOYSA-N	243.354	2.134	30	40	BEEB	
Cc1n[nH]cc1CN[C@@H](C)c1cccc(C#N)c1	38011561	QACNKAWJEPQQEY-JTQLQIEISA-N	240.310	2.441	30	40	BEEB	
C[C@]1(COC(=O)c2cccc(C#N)c2)CCCO1	84673437	KVWDETYYYIEPBG-CQSZACIVSA-N	245.278	2.284	30	40	BEEB	
CC/N=C(/NCC)N[C@@H](C)c1ccccc1OC	96402685	NIIZPKJAEASLRN-NSHDSACASA-N	249.358	2.331	30	40	BEEB	
COC(C)(C)CNc1ccc([N+](=O)[O-])c(C#N)c1	97142239	BQWGWALVUYDRQF-UHFFFAOYSA-N	249.270	2.303	30	40	BEEB	
C/N=C1\S/C(=C/c2ccc(C)o2)C(=O)N1C	100248812	UXEJJOOTABOTEV-SUNUYMGGSA-N	236.296	2.120	30	40	BEEB	
N#Cc1cn[nH]c1/N=C/c1cc(Cl)ccc1O	102423436	HCONTPORKIWRQA-LHHJGKSTSA-N	246.657	2.391	30	40	BEEB	
CC1(C)[C@H]2OCC[C@@H]2[C@H]1Nc1ccc(C#N)nc1	195535340	YYTACCDTHSPULH-UPJWGTAASA-N	243.310	2.179	30	40	BEEB	
N#C[C@@H](c1ccccc1)C1CCNCC1	393859	KMTKDSAEYAXGJJ-ZDUSSCGKSA-N	200.285	2.293	30	40	BEEB	
N#CCOc1ccc(C=O)cc1Br	20198623	ATJLBABXKFVHCS-UHFFFAOYSA-N	240.056	2.164	30	40	BEEB	
COc1cccc(C#CCOC(=O)[C@H]2C[C@H]2C)c1	72295170	FLYJRNQUUMQLKO-RISCZKNCSA-N	244.290	2.246	30	40	BEEB	
CCc1ccc2c(c1)NC(=C(C(C)=O)C(C)=O)O2	40545952	KCJOGDQXPQDEBP-UHFFFAOYSA-N	245.278	2.443	30	40	BEEB	
C=C(C)CSc1nc(=O)ccn1C1CC1	69558367	FOPBJJYPPREIEP-UHFFFAOYSA-N	222.313	2.246	30	40	BEEB	
CC[C@]1(C)C(=O)C=C2C(=COC(C)=C2C)[C@@H]1O	36374798	LKLDCIAUKWMSCO-UONOGXRCSA-N	234.295	2.481	30	40	BEEB	biogenic,in-vitro
CCOC(=O)/C(=C/c1cccc(OC)c1)C(C)=O	1625096	DZSCCQUQJNHJIO-UKTHLTGXSA-N	248.278	2.231	30	40	BEEB	
C=C(Cl)CN(CC(=C)Cl)N=S=O	4933673	LCZZBIMVZBYELV-UHFFFAOYSA-N	227.116	2.105	30	40	BEEB	
CCS/C(N)=N\N=C/c1ccccc1	33692531	LNMWDEFEGIDRLN-WQLSENKSSA-N	207.302	2.088	30	40	BEEB	
C=CCO[C@H](C)C(=O)N1CCC[C@H]1c1ccc[nH]1	69128613	FFPFMWNUJVVDNU-YPMHNXCESA-N	248.326	2.269	30	40	BEEB	
COC(=O)[C@]1(C)O[C@]1(C)c1ccccc1C	85657959	URWWIZGZESGJFM-OLZOCXBDSA-N	220.268	2.172	30	40	BEEB	
CC#CCNc1ccccc1C(=O)NC1CC1	95988300	ROVSETFQAOCOBW-UHFFFAOYSA-N	228.295	2.014	30	40	BEEB	
N#Cc1c(Br)ccc(F)c1N	131840181	YRXRNFNJDFYRCO-UHFFFAOYSA-N	215.025	2.042	30	40	BEEB	
CCCC(=O)OC1=CC(=O)c2ccccc2C1=O	1710909	IHYXTXXTRPEHAJ-UHFFFAOYSA-N	244.246	2.293	30	40	BEEB	
C[C@@H](CC#N)NC(=O)CO[C@@H]1CCC[C@@H](C)C1	95396099	ANSMUZHJRHEFDS-GRYCIOLGSA-N	238.331	2.000	30	40	BEEB	
N#Cc1cc([N+](=O)[O-])ccc1OC(F)F	85396975	YKTNRPJWTAULJR-UHFFFAOYSA-N	214.127	2.068	30	40	BEEB	
CCN(CC)c1c(N)cc(C#N)n1C(C)C	225863869	ZKPFNSBSNBDASY-UHFFFAOYSA-N	220.320	2.369	30	40	BEEB	
CC#CCN1[C@H]2CC[C@H]1CC(n1cccn1)C2	1888834374	WQOIEMRDXJGARO-STQMWFEESA-N	229.327	2.074	30	40	BEEB	
C=CCOc1ccc(C(=O)N2CCCC2)cc1	5830786	FXDIPWGGXWBMMF-UHFFFAOYSA-N	231.295	2.487	30	40	BEEB	
N#CCCN(CCC#N)Cc1cc(F)ccc1O	152834384	RTKZHCCLWSPEIR-UHFFFAOYSA-N	247.273	2.161	30	40	BEEB	
Cc1nc(C/N=C(\N)Nc2ccccc2)cs1	50285682	WWUNMLURDJPRAV-UHFFFAOYSA-N	246.339	2.378	30	40	BEEB	
CCOC(=O)/C(C(C)=O)=C1\SC[C@H](C)S1	47001	LOZGHGCWCNFEIM-CIWHHUQMSA-N	246.353	2.219	30	40	BEEB	
CC1(C)CC(=O)C2=C(C1)N1CCCC[C@@H]1CC2=O	104380	AVOPWZKKFHBTFN-SNVBAGLBSA-N	247.338	2.457	30	40	BEEB	
CCOc1cccc2cc(C#N)c(=O)oc12	265426	OBSIIRZHOBHDEV-UHFFFAOYSA-N	215.208	2.063	30	40	BEEB	
CCC(=O)Nc1csc(/C(C)=N/O)c1	4808835	GFRQQFJUIXDRLB-IZZDOVSWSA-N	212.274	2.295	30	40	BEEB	
Cn1cnc([N+](=O)[O-])c1/N=C/c1ccccc1	17041148	AIDXOUDMAAIEMH-KPKJPENVSA-N	230.227	2.079	30	40	BEEB	
COC(=O)c1ccc(C(F)(F)F)cc1C#N	39252587	FVVIVIPXASZNGB-UHFFFAOYSA-N	229.157	2.364	30	40	BEEB	
CC(C)c1nc(C#N)c(N/N=C/[C@@H]2CCOC2)o1	95956789	QRUNYKBFNFRTFO-RGEMTFFCSA-N	248.286	2.104	30	40	BEEB	
N/C(=N\C1CCCC1)SCc1ccno1	96997560	LXCRKTUAUDLFHD-UHFFFAOYSA-N	225.317	2.165	30	40	BEEB	
C[C@@H](C#N)N1CCC([C@H](O)c2ccccc2)CC1	97085846	AANDWPDBTBKSLB-SWLSCSKDSA-N	244.338	2.344	30	40	BEEB	
Cc1cccc(Cl)c1-n1ncc(C#N)c1N	149777619	ZVKQKMQZYPAWNM-UHFFFAOYSA-N	232.674	2.288	30	40	BEEB	
COC(=O)c1ccccc1-n1cccc1C#N	223741577	JFMWRCYVBWSCFL-UHFFFAOYSA-N	226.235	2.136	30	40	BEEB	
C=C(C)CNC(=O)c1ccc(OC)c(OC)c1	1675055	KWOSZEQSRHFUEI-UHFFFAOYSA-N	235.283	2.010	30	40	BEEB	
N#C[C@@H](Nc1ncccn1)c1ccccc1	1759526	YZTWCRJYOGTAEW-LLVKDONJSA-N	210.240	2.153	30	40	BEEB	
CCOC(=O)/C(O)=C/C(=O)c1ccc(F)cc1	5315780	NOUUCUJFZLEZAL-XFFZJAGNSA-N	238.214	2.013	30	40	BEEB	
Cc1cccc(C(=O)Oc2ccc(C#N)cc2)n1	24264255	YEKPXSIGPRSSOE-UHFFFAOYSA-N	238.246	2.481	30	40	BEEB	
C#CCNC(=O)c1ccc2[nH]c(C)c(C)c2c1	35133204	SCJIYOGQCKAWDG-UHFFFAOYSA-N	226.279	2.148	30	40	BEEB	
CCCN1C(=O)/C(=N\O)c2cc(C)cc(C)c21	46084943	MZJZUUFKGZZDHE-KAMYIIQDSA-N	232.283	2.238	30	40	BEEB	
CCN(CC)c1ccc(/C=N/O)c(C)n1	72224294	BOGWMARHHRHWGW-XYOKQWHBSA-N	207.277	2.044	30	40	BEEB	
COc1ccc(C(=O)[C@@H](C)CC#N)s1	96190927	DARCAHYXPNVONS-ZETCQYMHSA-N	209.270	2.489	30	40	BEEB	
CCCCCCCCNC(=O)CNC1CC1	100889719	OUHZUVAFHICJMC-UHFFFAOYSA-N	226.364	2.215	30	40	BEEB	
Cc1ccc(-c2cc3ncc(C#N)c(N)n3n2)cc1	916032	XTPCOUNRXMKACF-UHFFFAOYSA-N	249.277	2.159	30	40	BEEB	
N#Cc1cccc(Oc2ccc(N)cn2)c1	19395594	OZVJUKSPQVNLQT-UHFFFAOYSA-N	211.224	2.328	30	40	BEEB	in-vitro
Cc1cc(CN(C)C(=O)C2(C#N)CCCC2)no1	25137571	UAXDDZIMYVTRLZ-UHFFFAOYSA-N	247.298	2.025	30	40	BEEB	
C=CCn1c(SCCOC)nnc1C1CC1	40475652	LFUMBQWZDQHHPR-UHFFFAOYSA-N	239.344	2.080	30	40	BEEB	
N#Cc1ccnc(OCC2CC(F)(F)C2)c1	1537963393	SNWJHXZUHLOLDJ-UHFFFAOYSA-N	224.210	2.377	30	40	BEEB	
N#C[C@H]1C2CCC(CC2)[C@@H]1N1CCCC1	1603946	XPSZDEUMYCMSAL-TYUFSLCMSA-N	204.317	2.411	30	40	BEEB	
N#CCC(=O)Nc1ccc(OC(F)F)cc1	17043716	TWSYEZRTONRBNY-UHFFFAOYSA-N	226.182	2.140	30	40	BEEB	
CC#CCCCC(=O)CP(=O)(OC)OC	26897310	BKPFJGNGYRPDLG-UHFFFAOYSA-N	232.216	2.235	30	40	BEEB	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@@]3(C)CC[C@H]12	43070684	SOEFILJAGJAINE-RIEGTJTDSA-N	244.290	2.340	30	40	BEEB	biogenic,in-vitro
N#Cc1cc(Cl)ccc1O[C@@H]1CCOC1	72266681	YBBMOMLSAPSIDM-SNVBAGLBSA-N	223.659	2.379	30	40	BEEB	in-vitro
C=CCCC(=O)Nc1cc(C#N)ccc1O	96450059	WXAKZQAFWZRLBQ-UHFFFAOYSA-N	216.240	2.169	30	40	BEEB	
CCOP(=O)(OCC)/C(CC)=N/O	104096485	KVMJAAQWDSXDJW-BQYQJAHWSA-N	209.182	2.450	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C=C(C)[C@H]12	104154620	SKNVIAFTENCNGB-GDLCADMTSA-N	244.290	2.340	30	40	BEEB	
CCc1ccc2c(c1)[C@H](CC#N)C(=O)N2C	218747433	DIYVCAVGWRFJFJ-JTQLQIEISA-N	214.268	2.223	30	40	BEEB	
C=CC[C@@H](CC)NC(=O)NCCc1cccnc1	252479304	BCSMETCYKWDFTD-CYBMUJFWSA-N	247.342	2.278	30	40	BEEB	
CN(C)[C@H]1CCCC[C@@H]1Oc1ccc(C#N)cn1	585654566	IVHYHZSEDWKGDM-STQMWFEESA-N	245.326	2.205	30	40	BEEB	
Cc1ccc(O[C@H](C)/C(O)=N/c2ncn[nH]2)cc1	5002364	IWXDJKBARUUSJB-SECBINFHSA-N	246.270	2.169	30	40	BEEB	
CC/N=C(\S)N/N=C/c1cccc(C)c1	8801756	PGLGEXYWRURTRM-MDWZMJQESA-N	221.329	2.224	30	40	BEEB	
N#CC1(NC(=O)C2=CCCC2)CCSCC1	95440113	LMECAVSIZKJUKW-UHFFFAOYSA-N	236.340	2.002	30	40	BEEB	
CC1(CNc2ccc(F)cc2C#N)COC1	97635607	NYDKBMZBAQXONC-UHFFFAOYSA-N	220.247	2.146	30	40	BEEB	
CCC[C@@H](C)NC(=O)c1ccc(C#N)c(C)n1	32815905	YUWWBPXIYYURSK-SECBINFHSA-N	231.299	2.180	30	40	BEEB	
N/N=C1/c2ccccc2-c2ccc([N+](=O)[O-])cc21	104081779	IEIPVKJARKDKBZ-SQFISAMPSA-N	239.234	2.286	30	40	BEEB	
CO/N=C/c1c(C(F)(F)F)nn(C)c1Cl	3041186	QVYDKFZBKXOIFV-KGVSQERTSA-N	241.600	2.073	30	40	BEEB	
C[C@@H]([C@@H](C)NCCCCC#N)n1cccn1	69972429	DLYGMRPNBXQQPH-NEPJUHHUSA-N	220.320	2.116	30	40	BEEB	
CCN(CC)CC#Cc1cc(OC)cc(OC)c1	95631996	WJASJDNPCHYOKN-UHFFFAOYSA-N	247.338	2.397	30	40	BEEB	
CCCOC(=O)c1ccc(C#N)cc1F	6880591	KKDHOTRNPMBAQT-UHFFFAOYSA-N	207.204	2.264	30	40	BEEB	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CC[C@@](C)(O)[C@@H]12	14453834	RDJAFOWISVMOJY-RMRHIDDWSA-N	248.322	2.356	30	40	BEEB	biogenic,in-vitro
C=C1OC(=O)c2c(O)cc(OC)c(C)c2[C@@H]1C	238769168	CIGSWLXZMSXAAE-ZCFIWIBFSA-N	234.251	2.497	30	40	BEEB	biogenic,in-vitro
O=CCC(F)(C(F)(F)F)C(F)(F)F	2530918	FRWNFXLINJSLBN-UHFFFAOYSA-N	212.064	2.408	30	40	BEEB	
C=CCn1c(=S)[nH]c2ccsc2c1=O	12504964	IGFHWSNDYCOUBD-UHFFFAOYSA-N	224.310	2.307	30	40	BEEB	
C=CC/N=C(\N)Nc1ccc(OC(C)C)cc1	69514459	VYKHLWQKIFZWFD-UHFFFAOYSA-N	233.315	2.386	30	40	BEEB	
N#Cc1ccc(N2CCCCC2=O)c(F)c1	89065181	NEZLSSMGJJCEPY-UHFFFAOYSA-N	218.231	2.214	30	40	BEEB	
C[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CO2	91353320	MKNKWFWSGQZKQT-BXKDBHETSA-N	227.304	2.175	30	40	BEEB	in-vitro
CC(C)CSCCn1cccc(C#N)c1=O	96489730	GIECWECVINRSCD-UHFFFAOYSA-N	236.340	2.109	30	40	BEEB	
C[C@H](NCC#N)C(C)(C)c1ccccc1	96491385	OETHATOFJATOCY-NSHDSACASA-N	202.301	2.466	30	40	BEEB	
N#Cc1ccncc1N1C[C@H]2CCC[C@@H]2C1	159827604	WLYCADFFHZFBAI-VXGBXAGGSA-N	213.284	2.190	30	40	BEEB	
N#Cc1ccc(CC(=O)O)cc1C(F)(F)F	205588285	IMGQXJRYBROSBO-UHFFFAOYSA-N	229.157	2.204	30	40	BEEB	
CCc1ccc(-n2nc(C)c(C#N)c2N)cc1	307987230	QVFQUFUHDXGHQI-UHFFFAOYSA-N	226.283	2.197	30	40	BEEB	
O=C(O)c1ccccc1N/N=C/c1cccnc1	11903707	QPWOIBNZYKTSLA-OQLLNIDSSA-N	241.250	2.226	30	40	BEEB	
N/C(S)=N/N=C\c1c(O)ccc2ccccc12	12635780	INVDVNVYLCEPSF-AUWJEWJLSA-N	245.307	2.124	30	40	BEEB	
CN(C)CCC(=O)/C=C\c1ccccc1	17019765	JLWRSVWWZYOKTL-HJWRWDBZSA-N	203.285	2.221	30	40	BEEB	
O=C(/C=C/c1cccnc1)c1nccs1	71899726	HFPKKNWHDDFBCZ-ONEGZZNKSA-N	216.265	2.434	30	40	BEEB	
C=CCCC(=O)Nc1nc2c(s1)COCC2	77155569	SDZMFBBMYKOYFQ-UHFFFAOYSA-N	238.312	2.121	30	40	BEEB	
C#C[C@@H](N)c1c(C)nn(-c2ccccc2)c1Cl	85399487	ZUUMFXABAXEILF-LLVKDONJSA-N	245.713	2.467	30	40	BEEB	
N#Cc1ccc(C2(C(=O)O)CCC2)cc1	91692512	VSJSUZJOUXGAFZ-UHFFFAOYSA-N	201.225	2.065	30	40	BEEB	in-vitro
O/N=C\c1cccc(Br)c1	100420304	DBGBMIPNNIZQNN-UITAMQMPSA-N	200.035	2.257	30	40	BEEB	
CC1=NN=C(C)C1=NNc1cccc([N+](=O)[O-])c1	102582260	SKGLZIDPSFIHQP-UHFFFAOYSA-N	245.242	2.213	30	40	BEEB	
c1ccc2c(c1)CC/C2=N/Nc1cnccn1	103007529	DFKCVLODCBVCJF-VBKFSLOCSA-N	224.267	2.239	30	40	BEEB	
CCCc1nc(N)nc(C(C)(C)C)c1C#N	223697205	BUMQKUMHTZFSKV-UHFFFAOYSA-N	218.304	2.180	30	40	BEEB	
N#Cc1ccc(-c2cc[nH]c2C(=O)O)cc1	1772714931	HLONTWVLDMACGV-UHFFFAOYSA-N	212.208	2.252	30	40	BEEB	
CCN(CC)c1ccc(/C=N/n2cncn2)cc1	1505262	WPMVBCCSOHNCPR-OQLLNIDSSA-N	243.314	2.007	30	40	BEEB	
N#CCCNC12CC3CC(CC(C3)C1)C2	3268175	DRROTNRHCXFLBA-UHFFFAOYSA-N	204.317	2.458	30	40	BEEB	
CN(C)C(=S)SNc1ccccc1C#N	6490377	IXYFLNFRMWYFBQ-UHFFFAOYSA-N	237.353	2.465	30	40	BEEB	
C=CC[C@H](O)c1ccc(OC)cc1OC	84194187	AXSPULLULSPZCJ-NSHDSACASA-N	208.257	2.313	30	40	BEEB	
CCCC(C)=NNc1nc(C)cc(O)n1	254733819	GFNVWPOLZGTELU-UHFFFAOYSA-N	208.265	2.079	30	40	BEEB	
N#CC1(COc2nccc(C(F)(F)F)n2)CC1	520809976	AXUYMEMXQCXYNQ-UHFFFAOYSA-N	243.188	2.178	30	40	BEEB	
Cc1csc[n+]1CC(=O)c1ccccc1	1668320	NVQLYSLTKUYJJW-UHFFFAOYSA-N	218.301	2.227	30	40	BEEB	
CC(C)OC(=O)[C@H]1O[C@H]1c1ccccc1	1734108	VKEMYLFSAOCKSY-QWRGUYRKSA-N	206.241	2.078	30	40	BEEB	
Cc1cc(C(=O)OCc2ccccc2C#N)on1	7007504	RRTICOPCBCRXEY-UHFFFAOYSA-N	242.234	2.212	30	40	BEEB	
N#Cc1ccc(F)c(Br)c1N	71790052	XBYJIIQKKGUIBO-UHFFFAOYSA-N	215.025	2.042	30	40	BEEB	
CCOC(=O)[C@]1(CC)O[C@]1(C)C(C)C	86166101	HMBQFCJPPAEBIC-MNOVXSKESA-N	200.278	2.143	30	40	BEEB	
Cc1nn(Cc2ccc(Cl)cc2)c(N)c1C#N	49937	RDYGDENXXIIQJB-UHFFFAOYSA-N	246.701	2.347	30	40	BEEB	
NC(=S)N/N=C/c1csc2ccccc12	1561926	LRMFGTJOVARAHX-LFYBBSHMSA-N	235.337	2.068	30	40	BEEB	
CN1CCS/C1=N\Cc1ccccc1	3378456	RIARHCXRZZZOOE-QXMHVHEDSA-N	206.314	2.221	30	40	BEEB	
N#Cc1cc(N)ccc1NC1CCCC1	20134957	OBYWVRGHQXTOQF-UHFFFAOYSA-N	201.273	2.495	30	40	BEEB	
N#CCc1ccccc1CC(=O)OC1CCC1	95468019	GIXLXQIXDITFMR-UHFFFAOYSA-N	229.279	2.391	30	40	BEEB	
C=C(CO)C1CCN(C(=O)OC(C)(C)C)CC1	95830676	WBELQYAEKAZQID-UHFFFAOYSA-N	241.331	2.182	30	40	BEEB	
CC[C@@H](C)S(=O)(=O)/N=C(\O)[C@H]1CC=CCC1	97107177	DKXMBEJBIGEADY-ZJUUUORDSA-N	245.344	2.428	30	40	BEEB	
N#Cc1cccc2c1C1[C@H]3C4C5[C@@H]3C2[C@H]5[C@H]14	104286298	IXQLOWISEBXKDF-KHKWUMKNSA-N	205.260	2.491	30	40	BEEB	
C[C@@H](O)CN(C)c1c(Cl)cccc1C#N	195575102	MQHYSKBMRSRJRE-MRVPVSSYSA-N	224.691	2.029	30	40	BEEB	
COc1c(C)cc(C(=O)CC#N)cc1C	2579788	QGWZAGXIPOHKNA-UHFFFAOYSA-N	203.241	2.408	30	40	BEEB	in-vitro
N/C(=C\C(=O)c1ccccc1)C(F)(F)F	4702939	TUUKLDIAZOOYSM-TWGQIWQCSA-N	215.174	2.274	30	40	BEEB	
CC(=O)NC(C)(C)[C@@H]1CC=C(C)/C(=N/O)C1	13139314	JIQLBNCILJHELB-PIYPRNMZSA-N	224.304	2.088	30	40	BEEB	
C=CCN[C@H]1CCN(Cc2ccccc2)C1	20361804	UZWQRNPTKSMINY-AWEZNQCLSA-N	216.328	2.037	30	40	BEEB	in-vitro
C=C(C)[C@H]1CC[C@@H](C)O[C@H]1CN1CCOCC1	33927951	MICUGXWKYVNMTG-MCIONIFRSA-N	239.359	2.078	30	40	BEEB	
CC(C)(C)OC(=O)N[C@H](C=O)CC1CCC1	35855386	LVCAPQKMCGHHCC-JTQLQIEISA-N	227.304	2.269	30	40	BEEB	in-vitro
C#CCNC(=O)[C@@H](C)Sc1cccc(C)c1	49372977	ZKNVZIMDLRSVJT-LLVKDONJSA-N	233.336	2.225	30	40	BEEB	
C=C(C)CN1CCC[C@@H]1Cn1cc(C)cn1	70039390	KLGXMRROWHFCGT-CYBMUJFWSA-N	219.332	2.232	30	40	BEEB	
COc1cc([N+](=O)[O-])cc(C#N)c1OC(F)F	78406259	GIUWYDFYMWLESZ-UHFFFAOYSA-N	244.153	2.076	30	40	BEEB	
CO[C@H]1CCC[C@H]1OC(=O)c1ccccc1C#N	95944874	RCAWFSGIBLMNGN-QWHCGFSZSA-N	245.278	2.283	30	40	BEEB	
O/N=C\C(=N/O)C12CC3CC(CC(C3)C1)C2	106384195	TUUCAJADFMMEHE-PWMMNOJCSA-N	222.288	2.493	30	40	BEEB	
Clc1ccc(N/N=C2/C[C@H]3C=CC[C@@H]23)nn1	138185903	HFJKBFWOQXIDER-ZITPQJOBSA-N	234.690	2.494	30	40	BEEB	
COc1cc(OCc2ccon2)ccc1C#N	194490304	STCUVYFOEYUVJA-UHFFFAOYSA-N	230.223	2.134	30	40	BEEB	
CC1=C(C)C(=O)C(Br)=C(C)C1=O	1686865	DMXCEMCFRJWMJP-UHFFFAOYSA-N	229.073	2.144	30	40	BEEB	
O=C(OC[C@H]1CO1)C12CC3CC(CC(C3)C1)C2	501347	XRPFMOJFRSRILA-KIPDHUPVSA-N	236.311	2.145	30	40	BEEB	
Cc1nn(C)c(C)c1/N=C/c1ccccc1O	59475498	IUWOUEMHTXHMEC-RIYZIHGNSA-N	229.283	2.493	30	40	BEEB	
N#CC[C@@H]1CC(c2ccc(F)cc2)=NO1	34929261	DAVCBDWHWSMUQY-SNVBAGLBSA-N	204.204	2.232	30	40	BEEB	
CCOC(=O)[C@H]1O[C@@]1(C)c1ccc(C)s1	84324599	ZXSNFFZPGJDJMU-KOLCDFICSA-N	226.297	2.234	30	40	BEEB	
CCCCn1c(C#N)cc(N)c1N1CCCC1	225864489	BARPQMSJOVQAKO-UHFFFAOYSA-N	232.331	2.342	30	40	BEEB	
COc1ccc(C#N)cc1OC(F)(F)F	91252276	DDKKATZYULLWQH-UHFFFAOYSA-N	217.146	2.465	30	40	BEEB	
CCOC(=O)[C@H](C#N)/C=N/c1ccccc1	17314305	JNETWBWHRKUXBF-GMROUXNLSA-N	216.240	2.092	30	40	BEEB	
C=CCNC(=O)[C@H](C)Nc1ccc(C)cc1	20313108	QDMIVEUVPOCVPM-NSHDSACASA-N	218.300	2.098	30	40	BEEB	
C=CCc1c(O)c(C(C)=O)cc(C(C)=O)c1O	157787	RSAMPULHTARIED-UHFFFAOYSA-N	234.251	2.232	30	40	BEEB	
O[C@H](C#CBr)c1ccccc1	1304685	MSHAFSBDWRSRRT-SECBINFHSA-N	211.058	2.076	30	40	BEEB	
COc1ccc(/C=N/NC(=S)SC)cc1	1463102	KMNHZUHNPYEANV-YRNVUSSQSA-N	240.353	2.267	30	40	BEEB	
Cc1cc(/C=N\O)c(C)n1-c1ccncc1	18122900	GKDAFYOBVMSVCO-ZSOIEALJSA-N	215.256	2.297	30	40	BEEB	
Cc1c(Cl)cccc1-n1ncc(C#N)c1N	33464818	XDCSBHZKARZXQA-UHFFFAOYSA-N	232.674	2.288	30	40	BEEB	
N#C[C@H](CO)Cc1ccc(C(F)(F)F)cc1	63064215	MXQJVZGTBBGPKX-SECBINFHSA-N	229.201	2.380	30	40	BEEB	
N#Cc1cnc(N)nc1Cc1ccccc1Cl	223697851	HWCXFRFMIPELFW-UHFFFAOYSA-N	244.685	2.175	30	40	BEEB	
CCN1C=C(C(C)=O)[C@H](c2ccccc2)NC1=O	6604151	JGIGSVUMEOYEKL-ZDUSSCGKSA-N	244.294	2.246	30	40	BEEB	
C=CC[C@@]12CCC(=O)[C@]1(C)CC=C(O)C2=O	8656100	UAVGNMLSIHMHLQ-STQMWFEESA-N	220.268	2.333	30	40	BEEB	
C=C(C(=O)OCC)[C@H](O)c1ccc(Cl)cc1	19835999	NNHUQKFCUMXZJD-NSHDSACASA-N	240.686	2.493	30	40	BEEB	
COc1ccc(-c2cc(C#N)no2)cc1	32009876	MQKIUVSPMVZCKP-UHFFFAOYSA-N	200.197	2.222	30	40	BEEB	
C=CCNC(=O)c1ccc2c(c1)CCC2	32666240	FZSHYCDSKFUFDW-UHFFFAOYSA-N	201.269	2.091	30	40	BEEB	
N#CC[C@H]1CC(c2ccc(F)cc2)=NO1	34929263	DAVCBDWHWSMUQY-JTQLQIEISA-N	204.204	2.232	30	40	BEEB	
C=CCNc1nc(C)nc2c(C)nn(CC)c12	57312609	RHLYMDGEUBHQAY-UHFFFAOYSA-N	231.303	2.061	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC([C@H]2CO2)CC1	66309367	MHJCAROLVBMINS-SNVBAGLBSA-N	227.304	2.032	30	40	BEEB	in-vitro
CC(C)(C)OCCOc1cccc(C#N)n1	95347961	OBDXBTZMORXUKL-UHFFFAOYSA-N	220.272	2.147	30	40	BEEB	in-vitro
Cc1cccc(C#N)c1OC(=S)N(C)C	95829646	OVQOTXQRTQTLAE-UHFFFAOYSA-N	220.297	2.092	30	40	BEEB	
N#Cc1cnc(C(Cl)(Cl)Cl)nc1	225011388	PEXRVZLFHAYQFE-UHFFFAOYSA-N	222.462	2.175	30	40	BEEB	
CC(C)Cn1nc(C(C)C)c(C#N)c1N	225834104	OGQCINOVDIWYCG-UHFFFAOYSA-N	206.293	2.116	30	40	BEEB	
CC(C)(C)OC(=O)NC12CC(CC=O)(C1)C2	307241004	IJRMZEIPIBPIDQ-UHFFFAOYSA-N	225.288	2.023	30	40	BEEB	
C=CCNS(=O)(=O)c1cccc2ccccc12	41091875	CIMKEWWKVQDINO-UHFFFAOYSA-N	247.319	2.304	30	40	BEEB	
CCc1ccc(/N=C2/NC(=O)[C@@H](C)S2)cc1	6871005	VPUIDGZVFFNASM-MRVPVSSYSA-N	234.324	2.488	30	40	BEEB	
N#CC1(C#N)[C@@H]2C=C[C@H](CCC2)C1(C#N)C#N	100436494	FTIFOBUCPBKQCD-QWRGUYRKSA-N	222.251	2.040	30	40	BEEB	
CCOC(=O)Cn1cc(CC#N)c2ccccc21	21989479	HXTBSJOGZDYEIO-UHFFFAOYSA-N	242.278	2.270	30	40	BEEB	
COc1cc(C2(C#N)CC2)cc(OC)c1OC	84517682	WDYONJZRBYSWSK-UHFFFAOYSA-N	233.267	2.268	30	40	BEEB	
CC1=CCC[C@H](C)[C@H]1CN=c1[nH][nH]cc1C#N	329580347	KZHNSLYALFRUNU-JQWIXIFHSA-N	230.315	2.108	30	40	BEEB	
COc1ccccc1CN/C(N)=N/CC=C(C)C	191150124	CDWZOOXNZNYZHX-UHFFFAOYSA-N	247.342	2.066	30	40	BEEB	
N#Cc1cccc(Oc2ccc(CCO)cc2)n1	195545989	KBFXYBABGBACEA-UHFFFAOYSA-N	240.262	2.280	30	40	BEEB	
N#Cc1ccc2nc3c(nc2c1)CSC3	84847088	RHAQHNRQPSWJRH-UHFFFAOYSA-N	213.265	2.248	30	40	BEEB	
C=C(C)COCCN[C@@H]1CCCSC1	97370850	DYVYDGVSMPFSQI-LLVKDONJSA-N	215.362	2.064	30	40	BEEB	
N#Cc1ccc(CSC2=NCCCN2)cc1	136829	ANXOLRLMADEHTF-UHFFFAOYSA-N	231.324	2.141	30	40	BEEB	
O=C1CS[C@@H](c2ccc(Cl)cc2)N1O	533286	LKGMTHYIEKVPFB-VIFPVBQESA-N	229.688	2.303	30	40	BEEB	
C=CCS(=O)(=O)Cc1cccc(C)c1	1758215	BTSJBRLFKKHTGQ-UHFFFAOYSA-N	210.298	2.096	30	40	BEEB	
O=C(NO)c1ccc(OCc2ccccc2)cc1	5579243	DKQPCTOULAMBDP-UHFFFAOYSA-N	243.262	2.385	30	40	BEEB	
N#CCC(=O)Nc1cccc2ncccc12	6603007	MGRAYVOAHKUDQF-UHFFFAOYSA-N	211.224	2.087	30	40	BEEB	
C/C(=N\O)c1cnn(-c2ccccc2)c1C	12505826	IWAIVJFFDTYYFK-NTEUORMPSA-N	215.256	2.379	30	40	BEEB	
COc1cc(/C=N/c2nncs2)ccc1O	18021178	YPGAMVQCBOCCLU-VZUCSPMQSA-N	235.268	2.003	30	40	BEEB	
CCc1cccc(NC(=O)CSCC#N)c1	44911155	AEZBBTFHTRUXBG-UHFFFAOYSA-N	234.324	2.444	30	40	BEEB	
C#CCN(C)Cc1nc2ccccc2s1	72318938	IJLLVHBZJPQPKE-UHFFFAOYSA-N	216.309	2.361	30	40	BEEB	
C=CCOc1ccc(C(=O)O)cc1C(C)=O	85390037	BOHRMFAVPGOUNT-UHFFFAOYSA-N	220.224	2.152	30	40	BEEB	
C=C(Cl)CN(CC(C)(C)O)C(C)C	96473873	CEBSXZFJDBESQV-UHFFFAOYSA-N	205.729	2.220	30	40	BEEB	
N#Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1	100640045	AWPZUKQSQVGPHX-UHFFFAOYSA-N	241.168	2.262	30	40	BEEB	
CC1(C)C[C@H](N)C[C@@H](Oc2cnccc2C#N)C1	694575569	HUFBKPPHHVGDEE-VXGBXAGGSA-N	245.326	2.238	30	40	BEEB	
CCCSCC(=O)O[C@@H]1CC[C@@H](C#N)C1	89960405	KZHJXELGCYVBBN-NXEZZACHSA-N	227.329	2.365	30	40	BEEB	
C=CCNC(=O)Nc1cc(C#N)ccc1C	58453672	NPQBQSKXNASIBY-UHFFFAOYSA-N	215.256	2.174	30	40	BEEB	
C=CCN(CC=C)C(=O)Nc1ccc(F)cn1	97099946	AMEHQQMNORGANN-UHFFFAOYSA-N	235.262	2.427	30	40	BEEB	
C=CCN1CCC[C@@H]1c1c(C)nn(C)c1C	75132386	LAFKBBVBFYUMDX-GFCCVEGCSA-N	219.332	2.360	30	40	BEEB	
NCC#CCOc1cccc(C(F)(F)F)c1	675007734	LLZSFDXFHBCTMY-UHFFFAOYSA-N	229.201	2.046	30	40	BEEB	
OCC/N=C1/CCCc2c1[nH]c1ccccc21	12410099	AKJUGUCMXXVASA-SQFISAMPSA-N	228.295	2.286	30	40	BEEB	
C=CCNC(=S)N1CCCC[C@@H]1CC	13829396	GWNRHINOCWJIIS-JTQLQIEISA-N	212.362	2.311	30	40	BEEB	
N#Cc1ccccc1CN1CCSCC1	20257271	MDMITNIBYUKULW-UHFFFAOYSA-N	218.325	2.107	30	40	BEEB	
CS[C@H](C)C(=O)Nc1ccc(C#N)cc1	31673616	OUWOSLKTFXEVPQ-MRVPVSSYSA-N	220.297	2.248	30	40	BEEB	
C=CCN[C@@H]1CCC[C@@]1(CC=C)C(=O)OCC	13999974	DYOWEXSUOXNRBK-TZMCWYRMSA-N	237.343	2.440	30	40	BEEB	
N#Cc1ccc(Nc2cccc(N)c2)nc1	19478473	AQZLLVPOBQXAQT-UHFFFAOYSA-N	210.240	2.279	30	40	BEEB	
Cc1ccc(NN=C2C(=O)CCCC2=O)cc1	39193757	BHJJVHJIYAFRQX-UHFFFAOYSA-N	230.267	2.085	30	40	BEEB	
C#CCCCCC(=O)N(C)c1ncccc1OC	97100910	YQIYKSNNXWAYHW-UHFFFAOYSA-N	246.310	2.247	30	40	BEEB	
C=C1C(=O)O[C@]23[C@@H](CC[C@]4(C)O[C@@H]42)[C@H](C)CC[C@H]13	250905235	QWQSMEDUZQDVLA-JFTISZQTSA-N	248.322	2.452	30	40	BEEB	
C=CCNC(=O)c1cc(Br)cs1	2872781	CHAHFTRWYSRYDV-UHFFFAOYSA-N	246.129	2.426	30	40	BEEB	
Cc1nc(/N=C(\O)Cc2cccs2)n(C)n1	97111928	ZVIRDMJHYPPISU-UHFFFAOYSA-N	236.300	2.016	30	40	BEEB	
CCOC(=O)c1cc(C#N)c(C)nc1C(F)F	96529358	RUXIINOMEQDUME-UHFFFAOYSA-N	240.209	2.376	30	40	BEEB	
C[C@@H](C1CC1)n1ncc(C#N)c1Br	256052013	LNRVLIYSXKRQLU-LURJTMIESA-N	240.104	2.488	30	40	BEEB	
C#CCN1CCO[C@@H](c2ccccc2Cl)C1	69520346	GGVRKRGTGRGNHT-CYBMUJFWSA-N	235.714	2.347	30	40	BEEB	
COc1ccccc1/C=N/c1ncccn1	3121571	BLOFBOPORHYANL-OQLLNIDSSA-N	213.240	2.236	30	40	BEEB	
CC1(C)CC(=O)C2=C(C1)OC1(CCNCC1)C2	205684278	QLXGTMOLZQZKSN-UHFFFAOYSA-N	235.327	2.172	30	40	BEEB	
Cc1csc(NC(=O)C2(C#N)CCCC2)n1	20962365	ZUNHBEJDMCAMHK-UHFFFAOYSA-N	235.312	2.474	30	40	BEEB	
C=CCNC(=S)NCC1CCCCC1	6185917	NZSPLAFSMVZZLQ-UHFFFAOYSA-N	212.362	2.217	30	40	BEEB	
CCCCCCCC(=O)N1CCN[C@@H](C)C1	100414446	LDLAUJZHFQYTGL-LBPRGKRZSA-N	226.364	2.167	30	40	BEEB	
O=CC1(c2ccccc2F)CCOCC1	12359752	PYKUJJQPYMPGQX-UHFFFAOYSA-N	208.232	2.073	30	40	BEEB	in-vitro
C[C@H](O)[C@@H]1CCCCN1Cc1ccc(C#N)cc1	69809617	GFSWFQKYQRKRQJ-WFASDCNBSA-N	244.338	2.294	30	40	BEEB	
C[N+](C)(C)CCCCCCCCC(=O)/C=N/O	4672211	OCYHGCKYDYHEHK-UHFFFAOYSA-O	243.371	2.452	30	40	BEEB	
CC(=O)c1c(N)c(C#N)cn1-c1ccc(F)cc1	6857159	KJFNAXUALFIJME-UHFFFAOYSA-N	243.241	2.273	30	40	BEEB	
Cc1cc(C)n(C2CCCC2)c(=O)c1C#N	45922592	UNZCPXUJHWNQQB-UHFFFAOYSA-N	216.284	2.452	30	40	BEEB	
COc1cc([N+](=O)[O-])c(CC#N)cc1Cl	199554744	WLXPKEYBCNJFDJ-UHFFFAOYSA-N	226.619	2.323	30	40	BEEB	
CCn1c(C#N)cc(N)c1OC(C)(C)C	225875184	QGUZSGBBNQXNPJ-UHFFFAOYSA-N	207.277	2.139	30	40	BEEB	
C=C(C)C(=O)Oc1ccc(C(C)=O)cc1	5377652	JXNVHEOTDUDTMM-UHFFFAOYSA-N	204.225	2.371	30	40	BEEB	
C=CCNC(=O)c1cc(-c2ccc(C)cc2)[nH]n1	14221705	BOOPJIKQJJOHPZ-UHFFFAOYSA-N	241.294	2.301	30	40	BEEB	
CC(=O)/C(C)=N/OC(=O)Nc1ccccc1	16889909	LSIZRCDEIBSHGA-MDWZMJQESA-N	220.228	2.200	30	40	BEEB	
C=CCC[C@@H](C)N[C@H]1CC[C@@H](CO)CC1	252586380	PNOZXUVFNKPWKC-UPJWGTAASA-N	211.349	2.482	30	40	BEEB	
CC(Nc1ccccc1O)=C1C(=O)CCCC1=O	6015966	XTLUEHYHEZGYJY-UHFFFAOYSA-N	245.278	2.400	30	40	BEEB	
N#Cc1cnc(Oc2ccc(F)cc2)cn1	71179224	JZGHFSCTAWYRFC-UHFFFAOYSA-N	215.187	2.280	30	40	BEEB	
CCCCN1C(=O)/C(=N\O)c2ccccc21	100128854	VTDYYEHUKNYOKE-QBFSEMIESA-N	218.256	2.012	30	40	BEEB	
O/N=C1/CCCCCC[C@H]1Sc1nnc[nH]1	100938989	FGSNZBYOLKHXJJ-ZJTXEKFPSA-N	240.332	2.450	30	40	BEEB	
C=C1[C@@H]2[C@H](O)[C@H]3[C@@H]([C@H](C(C)C)CC[C@@]13C)[C@H]2O	2332243347	JKWAVUHQXGRTII-XTELSCJUSA-N	236.355	2.213	30	40	BEEB	
Cc1ccc(NC(=O)N(C)CCC#N)cc1	1737024	JTPHMFXIMXWLDU-UHFFFAOYSA-N	217.272	2.372	30	40	BEEB	
N#CCOc1ccc(Br)cc1C=O	2764844	NSKCKCYUDVRANK-UHFFFAOYSA-N	240.056	2.164	30	40	BEEB	
CNc1c([N+](=O)[O-])ccc(Cl)c1C#N	21299001	MFDSRVMMEBXMHC-UHFFFAOYSA-N	211.608	2.162	30	40	BEEB	
C=CCOc1ccc(CN2CCC[C@H]2CO)cc1	92455569	OFXDFFTZMCKBDZ-AWEZNQCLSA-N	247.338	2.208	30	40	BEEB	
N/C(=N\OC(=O)c1cccs1)c1ccccc1	4833062	MRCLIPQMZZXXRE-UHFFFAOYSA-N	246.291	2.225	30	40	BEEB	
CCN(CC)/C(N)=N/CCOc1cccc(C)c1	75127869	GOFPRGLCQVATLU-UHFFFAOYSA-N	249.358	2.030	30	40	BEEB	
C#CCCCCOC(=O)c1cccnc1	195580232	HWPNIYOASUFGCF-UHFFFAOYSA-N	203.241	2.042	30	40	BEEB	
CC(=O)c1ccc(/N=C2/NC(=O)[C@H](C)S2)cc1	7277310	QPIYUNCSNIBDFS-QMMMGPOBSA-N	248.307	2.128	30	40	BEEB	
CCC(=O)C1=Cc2cc(OC)ccc2OC1	15042855	QRJUGXXBZUONQF-UHFFFAOYSA-N	218.252	2.450	30	40	BEEB	
C=C1[C@H](O)CC[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12	35270904	ZZOXVUOWFGRQLK-SFDCQRBFSA-N	248.322	2.356	30	40	BEEB	biogenic,in-vitro
COC(C)(C)c1noc(C2(C#N)CCCC2)n1	85236101	CRGJHQYDERURTE-UHFFFAOYSA-N	235.287	2.286	30	40	BEEB	
C=CCc1cc2c(cc1[N+](=O)[O-])OCCO2	95482057	VLILERXSVVSKCW-UHFFFAOYSA-N	221.212	2.095	30	40	BEEB	
O/N=C(\c1ccccc1)n1nnc2ccccc21	104264815	QSLWROLPHULRBM-FYWRMAATSA-N	238.250	2.115	30	40	BEEB	
CCOc1ccc([S@@](=O)CCCC#N)cc1	195567884	DMHLAGCNMGFXML-INIZCTEOSA-N	237.324	2.497	30	40	BEEB	
N#Cc1cnc(Sc2ccccc2)nc1	1391059	MMFNMSGGDPXDAX-UHFFFAOYSA-N	213.265	2.499	30	40	BEEB	
NC(=S)N/N=C/C1=C(Cl)CCCCC1	5373991	WMPHFKNHVQVELX-WUXMJOGZSA-N	231.752	2.262	30	40	BEEB	
C#CCNC(=O)Cc1coc2cc(C)c(C)cc12	10021315	XZHSKTQCJPQMFK-UHFFFAOYSA-N	241.290	2.342	30	40	BEEB	
C/C(O)=N/C(=N)Nc1nc(C)c2ccccc2n1	17242887	RFIOQGIZEYSGJK-UHFFFAOYSA-N	243.270	2.261	30	40	BEEB	
CCN(C[C@@H](C)C#N)C(=O)Nc1ccnc(C)c1	96489218	COOBHVLTLUTSPV-JTQLQIEISA-N	246.314	2.404	30	40	BEEB	
O=COCCC(F)(F)C(F)(F)C(F)(F)F	147906193	GRCMYZYMOPMASR-UHFFFAOYSA-N	242.090	2.382	30	40	BEEB	
COC1=CC(=O)[C@H]2CC(C)=CC[C@]2(C)C1=O	1690508	WPVWCISWXIIUIV-RNCFNFMXSA-N	220.268	2.031	30	40	BEEB	
CCOC(=O)c1oc2c(c1C)/C(=N\O)CCC2	100207884	WSTPCWUDXYGPBZ-JYRVWZFOSA-N	237.255	2.279	30	40	BEEB	
CC(C)c1nc(C#N)c(N/N=C/[C@H]2CCOC2)o1	63556012	QRUNYKBFNFRTFO-ISKYKNHCSA-N	248.286	2.104	30	40	BEEB	
Cc1ccc(-n2c(C)nnc2SCC#N)cc1	6820211	INKOCYVZOGPOGM-UHFFFAOYSA-N	244.323	2.500	30	40	BEEB	
C=CCSc1nnc(-c2ccccc2)c(=O)[nH]1	9304296	GMVKQBZXEOOHJJ-UHFFFAOYSA-N	245.307	2.110	30	40	BEEB	
C#Cc1cc(F)c(Br)c(F)c1N	1535543437	QPBVCMBEIRVMKH-UHFFFAOYSA-N	232.027	2.291	30	40	BEEB	
CCN(CCC#N)c1cccc(OC)c1	78582723	CSFCDDMOWQOFGU-UHFFFAOYSA-N	204.273	2.435	30	40	BEEB	
NC(=S)c1ccc(/N=C\c2ccccn2)cc1	17106822	FADCQDLFGIPUPT-SXGWCWSVSA-N	241.319	2.466	30	40	BEEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1Nc1ccncc1	5949457	LGNHOVADPLGAFT-SJJAXASESA-N	217.272	2.122	30	40	BEEB	
C=CCOc1ccc(/C=N/O)cc1OCC	13747128	CUVJGLJAWRBRNL-UKTHLTGXSA-N	221.256	2.458	30	40	BEEB	
Cc1cccc(N2CCN(CCC#N)CC2)c1	19432309	RGNKZQPLZJEZLP-UHFFFAOYSA-N	229.327	2.031	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC([C@]2(C)CO2)CC1	42332062	HJIVKQJLFSRCJY-ZDUSSCGKSA-N	241.331	2.422	30	40	BEEB	
C[C@@H](CC#N)N[C@@H]1CCOc2ccccc21	51986786	KRJGVEXGALAECP-CMPLNLGQSA-N	216.284	2.402	30	40	BEEB	
O=CCc1ccccc1OC(F)(F)F	55230464	IMCSNCJILJANKB-UHFFFAOYSA-N	204.147	2.327	30	40	BEEB	
CC[C@]1(c2ccccc2)O[C@@]1(C)C(=O)OC	59442426	GLUXPXDMIYJSCD-QWHCGFSZSA-N	220.268	2.254	30	40	BEEB	
N#Cc1ccc(NC(=O)C[C@H]2C=CCC2)nc1	71804214	KXUAXWMKOXXNBD-JTQLQIEISA-N	227.267	2.248	30	40	BEEB	
CC(C)CO[C@H]1CCN(C[C@@H](C#N)CCC#N)C1	107589813	VUTPOFIPOQVRSH-KGLIPLIRSA-N	249.358	2.177	30	40	BEEB	
C=CCNc1ccc(C(=O)N2CCCC2)cc1N	225409084	NIFRBBZOINSSPA-UHFFFAOYSA-N	245.326	2.103	30	40	BEEB	
C[C@@]1(/[N+]([O-])=C/c2ccc(O)cc2)CCCCC1=O	2294782	FQEUWWZEBLGSTO-MKRLJBPISA-N	247.294	2.223	30	40	BEEB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1CC=O	38953258	VPUHJQDNBOTMSI-SNVBAGLBSA-N	227.304	2.365	30	40	BEEB	
N#CCC(=O)N[C@@H]1CCCc2ccccc21	51632484	KWRLMKGHOYJGSD-GFCCVEGCSA-N	214.268	2.094	30	40	BEEB	
C#Cc1ccccc1I	71789865	TZZCAXOOMCXIPJ-UHFFFAOYSA-N	228.032	2.273	30	40	BEEB	
CCCCNC(=O)NCC#Cc1ccccc1	73437624	WSINHCXWMWSQLL-UHFFFAOYSA-N	230.311	2.137	30	40	BEEB	
Cc1nc(C(F)(F)F)ccc1/C=N/O	101192988	WNWCUADLVKAIIH-UUILKARUSA-N	204.151	2.217	30	40	BEEB	
N#CCC(=O)c1cccc(OCC(F)F)c1	169799863	NESZJZSNIFEQPH-UHFFFAOYSA-N	225.194	2.427	30	40	BEEB	
O=C1C=C2c3ccccc3C[C@H](C(=O)O)[C@H]2CC1	1589402	GVJYVJPGGDBGQU-JSGCOSHPSA-N	242.274	2.306	30	40	BEEB	
C=CCN(CC=C)CCN(CC=C)CC=C	19366518	QJFMXJDSWJZAAL-UHFFFAOYSA-N	220.360	2.334	30	40	BEEB	
Cc1nc(C(=O)NC2CCCCC2)ccc1C#N	31872151	QAKRBADBJLTGBD-UHFFFAOYSA-N	243.310	2.324	30	40	BEEB	
CN1C(=O)/C(=N\O)c2cc(Cl)cc(Cl)c21	46084872	QKIRTVVNGDRMHY-GHXNOFRVSA-N	245.065	2.148	30	40	BEEB	
CN(C)/C=C/C(=O)c1cc(F)ccc1F	80271622	DZCUWMPDPKRTND-AATRIKPKSA-N	211.211	2.223	30	40	BEEB	
N#Cc1ccc(OCc2ccccc2)c(NN)c1	83325022	JNQWJILKNTZMFB-UHFFFAOYSA-N	239.278	2.423	30	40	BEEB	
C=C(C)CN[C@H](C)c1ccc(-n2ccnn2)cc1	96492476	NYPJXZSTHXZQPV-GFCCVEGCSA-N	242.326	2.494	30	40	BEEB	
CC1CCN([C@@H]2CCCC/C2=N/O)CC1	100965248	KLOKLUMBWWPART-NPRUJURCSA-N	210.321	2.491	30	40	BEEB	
Cc1ccnc(N2CCC(C#N)CC2)c1	260276171	UORBWVLRQOSGRU-UHFFFAOYSA-N	201.273	2.130	30	40	BEEB	
C[C@H](C#N)OCC(F)(F)C(F)(F)F	308019952	NAFVSOZLYSQMND-SCSAIBSYSA-N	203.110	2.113	30	40	BEEB	
CN(C)c1ccc(-c2cc(C#N)on2)cc1	266239	IFQXGVVAWZOZCI-UHFFFAOYSA-N	213.240	2.279	30	40	BEEB	
C=CCNC(=S)Nc1cccc([C@H](C)O)c1	5550737	RDNZATMMGPUHKB-VIFPVBQESA-N	236.340	2.212	30	40	BEEB	
C=C(C)CNC(=S)N1CCC(C)CC1	6263636	PHNLRAINZQANGO-UHFFFAOYSA-N	212.362	2.169	30	40	BEEB	
CCOc1ccccc1-c1noc(N)c1C#N	11851109	QTCBFBPPWVITGP-UHFFFAOYSA-N	229.239	2.194	30	40	BEEB	
CC1CCN(c2ccccc2/C(N)=N/O)CC1	20075693	MQIGSLOLHRSBDC-UHFFFAOYSA-N	233.315	2.017	30	40	BEEB	
CC(C)Cn1cc2c(c(C#N)c1=O)CCCC2	49821809	KPFZKKUBSQXMQR-UHFFFAOYSA-N	230.311	2.255	30	40	BEEB	
C#CC(=O)c1ccc(Br)c(F)c1	161823493	QVNVSENJAKKDPB-UHFFFAOYSA-N	227.032	2.404	30	40	BEEB	
CC[C@@H](C)n1nc(C2CC2)c(C#N)c1N	225832725	REYKLJVQJNUNEK-SSDOTTSWSA-N	204.277	2.185	30	40	BEEB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@H]1C#N	252515880	OGRCVYPUIIEIEF-YNEHKIRRSA-N	249.335	2.035	30	40	BEEB	
N#C[C@@H](c1ccc(Cl)cc1)N1CCOCC1	19795668	YBUDMLBUDBGODD-LBPRGKRZSA-N	236.702	2.237	30	40	BEEB	
CC(C)OCCOc1ccccc1C#N	20077445	WQVWMKZOFDJZPB-UHFFFAOYSA-N	205.257	2.362	30	40	BEEB	
N#Cc1nccnc1SC1CCCC1	61559367	WDOPZTNKBJEQHF-UHFFFAOYSA-N	205.286	2.383	30	40	BEEB	
CC[C@H](C[C@H](C)CO)Nc1ncccc1C#N	76084077	FKMUWFGIDPHVLB-CMPLNLGQSA-N	233.315	2.162	30	40	BEEB	
COC(=O)[C@@]1(C)O[C@@]1(C)c1ccc(C)cc1	85657998	OUPFXOVLUFPOGY-QWHCGFSZSA-N	220.268	2.172	30	40	BEEB	
N#Cc1ccc(OC(F)F)c(F)c1F	95215479	XYWRRKRCOHLPPX-UHFFFAOYSA-N	205.110	2.438	30	40	BEEB	
N#Cc1ccc(C(F)(F)F)nc1N1CCCO1	97108355	LZHZZPUMDMOXEE-UHFFFAOYSA-N	243.188	2.114	30	40	BEEB	
CCOC(=O)/C(C#N)=N/Nc1cc(C)ccc1C	289838	BUPBQAUMDBQTEJ-FOWTUZBSSA-N	245.282	2.158	30	40	BEEB	
CCOP(=O)(OCC)c1ccc(C#N)cc1	2571297	OKBKKZGFMZJHJL-UHFFFAOYSA-N	239.211	2.450	30	40	BEEB	
N#Cc1nc(Br)ccc1Cl	66323231	RSZUOCXJOFDQCX-UHFFFAOYSA-N	217.453	2.369	30	40	BEEB	in-vitro
C=C[C@H](C)OC(=O)c1ccncc1CC	187534514	XTNNPNAHDHEVQW-VIFPVBQESA-N	205.257	2.375	30	40	BEEB	
C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]2O[C@H]21	242539066	JNIKUTIXHKUVEJ-WXHSDQCUSA-N	247.294	2.042	30	40	BEEB	
CN1CCC[C@H](C(=O)[C@H](C#N)c2ccccc2)C1	245229637	CGUOZPJVGCSZKU-UONOGXRCSA-N	242.322	2.205	30	40	BEEB	
N#Cc1ccc(/C(=N\N)c2ccccc2)cc1	1557330	QMXKWJJHGMVDST-VKAVYKQESA-N	221.263	2.269	30	40	BEEB	
COc1cccc(NN=C2C(C)=NN=C2C)c1	4478143	NVVWTNWPFIAOCF-UHFFFAOYSA-N	230.271	2.314	30	40	BEEB	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1C=O	82351866	KNQREOBBZDSHPN-VHSXEESVSA-N	227.304	2.269	30	40	BEEB	
C[C@@H](CO)Nc1c(Cl)cccc1C#N	91485280	HLYBVYMEWSTDMG-ZETCQYMHSA-N	210.664	2.004	30	40	BEEB	
CC[C@@](C)(O)C#Cc1cc(OC)ccc1OC	95632947	DMVQQMNGGSSOOJ-CQSZACIVSA-N	234.295	2.216	30	40	BEEB	
CC1=CC(=O)/C(=C\Nc2ccccc2C)C(=O)O1	104268326	VYAOSMQAFBQYQC-DHZHZOJOSA-N	243.262	2.321	30	40	BEEB	
C[C@H](Sc1nnc(O)[nH]1)c1cccc(C#N)c1	194632076	WIMFOYCEOKHFSQ-ZETCQYMHSA-N	246.295	2.235	30	40	BEEB	
Cc1nc(N)sc1C(=NO)c1ccccc1	255967188	CLUORPRBQKIGOM-UHFFFAOYSA-N	233.296	2.260	30	40	BEEB	
N#Cc1cnccc1Oc1cccc(O)c1	260116580	QPEQPWHOIPGSRK-UHFFFAOYSA-N	212.208	2.451	30	40	BEEB	
N#C[C@H](c1ccccc1)C1CCNCC1	393858	KMTKDSAEYAXGJJ-CYBMUJFWSA-N	200.285	2.293	30	40	BEEB	
N#CCSc1nc2ccccc2n1CC#N	5635576	FYKPOTAITIJFCM-UHFFFAOYSA-N	228.280	2.176	30	40	BEEB	
Cc1ccc2nc(C)c(N[C@@H](C)C#N)n2c1	35616306	CEJCCNZZZWCRHI-VIFPVBQESA-N	214.272	2.275	30	40	BEEB	
CC[C@@H]1CCCC[C@@H]1NC(=O)CSCC#N	40516437	XOHIRKWRBPYNAR-MNOVXSKESA-N	240.372	2.328	30	40	BEEB	
N/C(=N/C1CC1)NCC1(c2ccccc2)CCC1	58426800	ZQXQZCWWLIDVRF-UHFFFAOYSA-N	243.354	2.175	30	40	BEEB	
O/N=C/c1ccc(OCc2ccccc2)nc1	72225382	ZCXYDAWQSWWJCG-OQLLNIDSSA-N	228.251	2.469	30	40	BEEB	
C=CCCC(=O)Nc1nc(SC)ns1	84630282	KYUPIDQBXNKPHR-UHFFFAOYSA-N	229.330	2.165	30	40	BEEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/C(=O)O	100366907	UVBOLVXQLDACCM-UCNCVTQBSA-N	208.257	2.023	30	40	BEEB	
CO/N=C1\C[C@@]2(C(=O)O)CC[C@@]1(C)C2(C)C	103707909	YTCOFQCTENDHOM-CDRMENOJSA-N	225.288	2.290	30	40	BEEB	
CC#CCN[C@@H](c1nnc2ccccn12)C(C)C	159608401	LRAYMANWYNTOLJ-CYBMUJFWSA-N	242.326	2.039	30	40	BEEB	
N#C[C@@H]1CC(c2c(F)cccc2Cl)=NO1	217837348	BHWLVCINSOVVKX-LURJTMIESA-N	224.622	2.496	30	40	BEEB	
Cn1c(C(F)(F)C#N)nc2ccccc21	242554636	MQQVZQCJFQGFIE-UHFFFAOYSA-N	207.183	2.189	30	40	BEEB	
CC(C)N1Cc2ccccc2C[C@@H]1C=O	242701551	WIADGVJDRNNNSS-CYBMUJFWSA-N	203.285	2.021	30	40	BEEB	
C=C(CC(=O)OCC(C)C)C(=O)OCC(C)C	1679661	JYMCPGMXHKUZGC-UHFFFAOYSA-N	242.315	2.331	30	40	BEEB	
CC(=O)c1cccc(/N=C2/NC(=O)[C@H](C)S2)c1	7277319	LJQBNKQCSJSWCL-QMMMGPOBSA-N	248.307	2.128	30	40	BEEB	
N#Cc1ccc(N2CCCCCC2)nc1	19502790	MTOGYKSOFHRHJC-UHFFFAOYSA-N	201.273	2.334	30	40	BEEB	
CN(CCC#N)C(=O)c1cc(Cl)ccc1F	19833784	BNGCDOQKJCYUSH-UHFFFAOYSA-N	240.665	2.465	30	40	BEEB	
CS/C(S)=N\N=C/c1cccn1C	33738701	IZYAGOBZISJZPV-TWGQIWQCSA-N	213.331	2.008	30	40	BEEB	
C=C(C)CN(CC)C(=O)CC[C@@H]1CCCO1	40508736	CIOGRAMQRUWUIK-LBPRGKRZSA-N	225.332	2.370	30	40	BEEB	
Cc1nc(C#N)c(NCc2c(C)noc2C)o1	41157166	MIAXXVUWRBQPEA-UHFFFAOYSA-N	232.243	2.072	30	40	BEEB	
C=CCCC(=O)Nc1ccc(C(C)=O)cn1	95976524	MQRLFSXXMIMWGD-UHFFFAOYSA-N	218.256	2.189	30	40	BEEB	
C=C(C)CN1CCC(N[C@@H](CC)COC)CC1	96477254	NOQKUVGPPQFGEP-ZDUSSCGKSA-N	240.391	2.042	30	40	BEEB	
CC[C@@H](C)S(=O)(=O)/N=C(\O)C[C@@H]1C=CCC1	97107201	DPRAMHIJCYWTTK-NXEZZACHSA-N	245.344	2.428	30	40	BEEB	
C=CCNC(=O)Nc1cc(C)cc(C)n1	97143079	XQSLWUKCKZWKJL-UHFFFAOYSA-N	205.261	2.006	30	40	BEEB	
CCc1nccn1[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2	100986950	CBRWACGOIWXUQB-NTLXOGRPSA-N	219.288	2.247	30	40	BEEB	
Cc1cccc(Cc2c(N)cc(C#N)n2C)c1	225850923	BGIMILGAIBDTQW-UHFFFAOYSA-N	225.295	2.378	30	40	BEEB	
COc1c(N)cc(C#N)n1Cc1ccccc1C	225873100	NQUULFZJCFNUPL-UHFFFAOYSA-N	241.294	2.307	30	40	BEEB	
CSc1cc(-c2cccc[n+]2C)cnc1C#N	501048	HTPLOCJBKDVHOM-UHFFFAOYSA-N	242.327	2.167	30	40	BEEB	
Cc1csc(N/N=C/c2ccccn2)n1	4860687	CYNIBWLKESZZKQ-WUXMJOGZSA-N	218.285	2.293	30	40	BEEB	
CCc1n[nH]c(=S)n1/N=C/c1cccc(O)c1	6519865	ITAOIWLHBQDSGS-KPKJPENVSA-N	248.311	2.091	30	40	BEEB	
Cc1cccc(C(=O)N[C@H](C#N)C2CC2)c1C	70987895	YNYSAAUVLRMFTP-CYBMUJFWSA-N	228.295	2.335	30	40	BEEB	
C=CCOc1ccc(F)c(F)c1CO	96024917	APKRGOTUXWIFKM-UHFFFAOYSA-N	200.184	2.022	30	40	BEEB	
N#Cc1ccc(NCCc2ccc(F)cc2)nn1	259687942	KEPFCGWOJKTVCM-UHFFFAOYSA-N	242.257	2.142	30	40	BEEB	
C#Cc1cccc(NCc2cnn(C)c2)c1	20074901	VMJOYRQEVGYXNY-UHFFFAOYSA-N	211.268	2.014	30	40	BEEB	
N#CC1(NC(=O)c2ccncc2Cl)CCCC1	91449791	WAQPVGXICNEZQX-UHFFFAOYSA-N	249.701	2.301	30	40	BEEB	
C[C@H](OC[C@@H]1CO1)c1ccc(F)c(F)c1	95096319	RSAGHWMFUGUHBG-IONNQARKSA-N	214.211	2.441	30	40	BEEB	
C#CC[C@@H](OC(=O)c1cocn1)C(C)(C)C	97165992	VGCVNQFQHVNCDG-SNVBAGLBSA-N	221.256	2.269	30	40	BEEB	
CN(C)C(=NCc1cc2ccccc2o1)N(C)C	104175267	YVPXDYKPBSKCPI-UHFFFAOYSA-N	245.326	2.412	30	40	BEEB	
CCC(=O)Nc1ccc(OCC#N)cc1C	217371830	WXJLTQOWWBTQCM-UHFFFAOYSA-N	218.256	2.246	30	40	BEEB	
N#Cc1ccc(NCc2ccc(F)cc2)nn1	301836541	LYTXKESLVVOZMY-UHFFFAOYSA-N	228.230	2.099	30	40	BEEB	
C/C(=N\NC(=N)N)c1ccc(Cl)cc1Cl	13140526	HTTXEKCZUKHDEX-LHHJGKSTSA-N	245.113	2.200	30	40	BEEB	
CCOC(=O)[C@H]1O[C@]1(C)c1ccc(C)cc1	33839273	RJQNJKOCFCXTHZ-DGCLKSJQSA-N	220.268	2.172	30	40	BEEB	endogenous,in-man
Cc1ccc([C@@H](C)NC(=O)CSCC#N)o1	40519987	FJDTXJACAQFGAB-SECBINFHSA-N	238.312	2.022	30	40	BEEB	
Cc1ccc(C(=O)c2cccc(C#N)c2)nc1	45028545	XDEGZSSAYJMWLQ-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
C=C(C)CN1CCC[C@H]1c1cnn(C)c1	70007023	OPRABFBTTVJBOT-LBPRGKRZSA-N	205.305	2.133	30	40	BEEB	
C=C(C)COCCNC(=O)N[C@H]1CCC[C@@H]1C	89927564	DEMWGMUTZXEBAK-RYUDHWBXSA-N	240.347	2.067	30	40	BEEB	
CC[C@@](C)(O)C#Cc1ccc(F)c(F)c1	95631843	JVMYWQUZHAQWHR-GFCCVEGCSA-N	210.223	2.477	30	40	BEEB	
COc1ccc([C@H]2C[C@H]2C=O)c(OC)c1	96530137	DLHYERQLMUTRAK-KWQFWETISA-N	206.241	2.006	30	40	BEEB	
C[Si](C)(C)C#Cc1ccc([N+](=O)[O-])cn1	196767260	KIXKSCTUWUKANO-UHFFFAOYSA-N	220.304	2.219	30	40	BEEB	
C=C[C@H]1OC[C@]2(CO)[C@@H](C)[C@H]1C(C)=C[C@H]2C	518983	IWUQDBGHUILOGW-ITGHMWBKSA-N	222.328	2.398	30	40	BEEB	
N#CC1(S(=O)(=O)c2ccccc2)CCCC1	972868	PBMRZDFZKLOELS-UHFFFAOYSA-N	235.308	2.297	30	40	BEEB	
COc1ccc(OC(C)=O)c2c1CCC=CC2=O	1617860	RSQBNLPMBPKSEU-UHFFFAOYSA-N	246.262	2.306	30	40	BEEB	
COc1ccc(O)c(/C=N/Nc2ccccn2)c1	4181853	RLGKTXSVMLLUMB-OQLLNIDSSA-N	243.266	2.242	30	40	BEEB	
C/C(=N\O)c1ccc(-n2cccn2)cc1	12505739	ISBXZCCXVXTLMO-UKTHLTGXSA-N	201.229	2.071	30	40	BEEB	in-vitro
C#CC(CC)(CC)NC(=O)c1ccncc1	32666568	QPEHMIXJSBKMKY-UHFFFAOYSA-N	216.284	2.003	30	40	BEEB	
CC(C)=CC(=O)NCC#Cc1ccccc1	42062116	XVVKNLVOKZYZJV-UHFFFAOYSA-N	213.280	2.121	30	40	BEEB	
C#CCN1CCO[C@@H](c2ccc(Cl)cc2)C1	52248058	HMZUHSUVKVCOHG-CYBMUJFWSA-N	235.714	2.347	30	40	BEEB	
N#CC1(C(=O)c2ccc(F)cc2)CCOCC1	85395904	GRWWZQPLUNCNAF-UHFFFAOYSA-N	233.242	2.329	30	40	BEEB	
CC1(C)C[C@]2(CCS1)OC(=O)C[C@@H]2C#N	374927	DFNYKTHOROTWIP-KCJUWKMLSA-N	225.313	2.117	30	40	BEEB	
CCOC(=O)/C(=C/c1ccc(F)cc1)C(C)=O	1625095	OKJCUOXQWLRDKY-XYOKQWHBSA-N	236.242	2.361	30	40	BEEB	
CC(C)=NNC1=NC(=O)[C@@H](c2ccccc2)S1	5430903	FTOCWLVOGBQNGH-SNVBAGLBSA-N	247.323	2.343	30	40	BEEB	
COc1ccc(N/N=C(\Cl)C(C)=O)cc1	100519994	KOWHSCBROLKANJ-RAXLEYEMSA-N	226.663	2.248	30	40	BEEB	
CCC[C@@H](C)OS(=O)(=O)c1ccc(N)cc1	1737753	UUAAITAGCKCEJF-SECBINFHSA-N	243.328	2.163	30	40	BEEB	
CO/N=C/c1c(Cl)nc2sccn12	3027886	WBPNWBPKQRIWNG-RUDMXATFSA-N	215.665	2.030	30	40	BEEB	
CC(C)/C(CC[C@@H](C)CC(=O)O)=N\O	4701362	AKRFQXNNUYLRBO-IDTVXWRCSA-N	201.266	2.364	30	40	BEEB	
C=C(C)CN1CCN(CCc2ccccc2)CC1	55105903	VCHAXKGOIZAFJL-UHFFFAOYSA-N	244.382	2.423	30	40	BEEB	
N#Cc1ccc(Oc2cnns2)cc1	1399308	QCSMLUJOUIXVDV-UHFFFAOYSA-N	203.226	2.202	30	40	BEEB	
Cc1ccccc1N/N=C1/C=NC(=N)S1	111910552	SBRGCXQJPQBURZ-HUEGNABJSA-N	218.285	2.473	30	40	BEEB	
N#Cc1c(C(=O)O)sc2c1CCCC2	77098302	ZWWXURFTTCDWDD-UHFFFAOYSA-N	207.254	2.197	30	40	BEEB	
C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O	2383934	WPKPUPUWFHDYRR-VIFPVBQESA-N	243.303	2.321	30	40	BEEB	
CC(=O)c1ccc(C(=O)O[C@H](C)CC#N)cc1	97084229	ZTBMGFUZIVGSLQ-SECBINFHSA-N	231.251	2.348	30	40	BEEB	
CCC1(C/N=C(/NC)NCc2ccco2)CC1	97012313	KJYFKBOGBJOBCX-UHFFFAOYSA-N	235.331	2.135	30	40	BEEB	
CC1(C)COCCN1[C@H](C#N)c1ccccc1	41194173	QLHBEHXRDMOEKB-CYBMUJFWSA-N	230.311	2.362	30	40	BEEB	
N#Cc1ccc([N+](=O)[O-])c(OC(F)(F)F)c1	199563320	BKRIOCSDWCWEFN-UHFFFAOYSA-N	232.117	2.365	30	40	BEEB	
C#CC[C@@H](C)OC(=O)c1ccncc1Cl	83789538	JYXNLFKIWRYZRY-MRVPVSSYSA-N	223.659	2.304	30	40	BEEB	
C=CCCOC(=O)[C@@H](C)NC(=O)OC(C)(C)C	84098961	LDJHGGGKVXPBGT-SECBINFHSA-N	243.303	2.019	30	40	BEEB	
COC(=O)[C@@]1(C)O[C@]1(C)c1ccc(C)cc1	85657996	OUPFXOVLUFPOGY-CHWSQXEVSA-N	220.268	2.172	30	40	BEEB	
CC1(C)C(C(=O)N[C@H]2CCC[C@@H]2C#N)C1(C)C	91491845	ZDDHPEKWWBKGFP-ZJUUUORDSA-N	234.343	2.477	30	40	BEEB	
C=CCN(CC=C)[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2	100986957	AVOUBLQEFNBENC-GKAHZJRBSA-N	220.316	2.289	30	40	BEEB	
CSC(=S)NNC1=CC(=O)CC(C)(C)C1	105456656	YBAHQHHYKOIJBC-UHFFFAOYSA-N	244.385	2.002	30	40	BEEB	
N#CCCn1nc(-c2ccccc2)cc1N	2141456	LHHJBRDUHYAGAW-UHFFFAOYSA-N	212.256	2.046	30	40	BEEB	
CC#CCCC(=O)Nc1ccc(C(=O)O)cc1	2764387	QSCLQMJLDADFBZ-UHFFFAOYSA-N	231.251	2.127	30	40	BEEB	
CCN(CC)c1ccc(C#N)cc1[N+](=O)[O-]	4159884	IBIGJFHXWZBNRR-UHFFFAOYSA-N	219.244	2.313	30	40	BEEB	
N#Cc1cccc(CSc2nnc(N)s2)c1	6736304	ARKNOQVWNDNUAI-UHFFFAOYSA-N	248.336	2.284	30	40	BEEB	
Cc1c(Cc2ccccc2)[nH]c(N)c1C#N	12372012	BWAUXRJLNREQCA-UHFFFAOYSA-N	211.268	2.368	30	40	BEEB	
CN(C)/C=N/c1nc2c(s1)CCCC2	57557673	AOYMSPHJAIUNCS-YRNVUSSQSA-N	209.318	2.243	30	40	BEEB	
CC(=O)/C=C(\O)c1ccc(N(C)C)cc1	101002674	KMNHERNTPKCKKU-WQLSENKSSA-N	205.257	2.241	30	40	BEEB	
CCn1nc(C)cc1C#C[Si](C)(C)C	216572011	YHKPHBSJGXCECF-UHFFFAOYSA-N	206.365	2.440	30	40	BEEB	
O=C(NO)c1ccc(Cl)c(Cl)c1	6270357	TYNKPXTYDDXQHQ-UHFFFAOYSA-N	206.028	2.112	30	40	BEEB	
C#CCNC(=O)N[C@@H](CCC)c1ccccc1	40068761	RBVXVFACMLVYFI-ZDUSSCGKSA-N	230.311	2.460	30	40	BEEB	
Cc1[nH]ncc1C(=O)Nc1ccc(CC#N)cc1	63665715	FEYUMZQMMKKCOR-UHFFFAOYSA-N	240.266	2.037	30	40	BEEB	
N#Cc1cccc(-c2ccc(C#N)c(N)n2)c1	70092792	MQMZFSUVUPEUAY-UHFFFAOYSA-N	220.235	2.074	30	40	BEEB	
C[C@H]1[C@H](c2ccccc2)OC[C@@H](C)N1CC#N	71893643	SGQYFVKURGTQIG-MBNYWOFBSA-N	230.311	2.360	30	40	BEEB	
C=CCn1nc(C(=O)OCC)c(Cl)c1C	72226905	PZCVIYKTDLANDI-UHFFFAOYSA-N	228.679	2.208	30	40	BEEB	
O=[N+]([O-])c1cc(/C=N/O)ccc1OC(F)F	85397020	GJVSPGVPKHCZTN-NYYWCZLTSA-N	232.142	2.004	30	40	BEEB	
CO[C@@H](C)C/N=C(\N)Nc1ccc(C)c(C)c1	189389890	VJMBGCZPXARWIR-NSHDSACASA-N	235.331	2.065	30	40	BEEB	
Cc1ccc(COc2noc(N)c2C#N)cc1	225849759	AZOKTDACDJWIDN-UHFFFAOYSA-N	229.239	2.016	30	40	BEEB	
CC(=O)c1ccccc1N=c1cc[nH]cc1C#N	685937845	WJZKBEPOPYTKDH-UHFFFAOYSA-N	237.262	2.321	30	40	BEEB	
C=C1[C@@H]2[C@@H](O)[C@H]3[C@@H]([C@H](C(C)C)CC[C@@]13C)[C@H]2O	2332243345	JKWAVUHQXGRTII-NKBNKFCXSA-N	236.355	2.213	30	40	BEEB	
C(=N\n1nnc(-c2ccccc2)n1)\c1ccccc1	1577953	GPYIRVHJVCDUQC-PTNGSMBKSA-N	249.277	2.222	30	40	BEEB	
C/C(=N\Nc1cc(C)c2ccccc2n1)C(=O)O	5024537	INNMHACEBPYDEP-OQLLNIDSSA-N	243.266	2.416	30	40	BEEB	
NC(=S)N/N=C\C12CC3CC(CC(C3)C1)C2	5662966	WZZCIXIXWOZLHW-AUWJEWJLSA-N	237.372	2.022	30	40	BEEB	
Cc1ccc(C(=O)N(C)[C@H](C)C#N)cc1C	44411408	RHXPHQVKRGSEOW-LLVKDONJSA-N	216.284	2.288	30	40	BEEB	
Cc1ccccc1[C@H]1CCN(CC#N)C1	69562160	NPXDMILCOBLPHH-LBPRGKRZSA-N	200.285	2.308	30	40	BEEB	
CCN(C)C(=O)Nc1ccc(C#N)cc1	75572655	SKGSJBXZBXQWRQ-UHFFFAOYSA-N	203.245	2.042	30	40	BEEB	
C#C[C@H]1CCCN(C(=O)c2ccccc2)C1	75629679	ZADKNLQLVAXZMY-LBPRGKRZSA-N	213.280	2.172	30	40	BEEB	
CC1=C(N=[N+]=[N-])C(=O)C(C)=C(N=[N+]=[N-])C1=O	104086884	GGMDMXNKTIDKES-UHFFFAOYSA-N	218.176	2.307	30	40	BEEB	
O=C1c2ccccc2C(=NO)c2ccccc21	1561700	TWXOQHRHGLZKFY-UHFFFAOYSA-N	223.231	2.458	30	40	BEEB	biogenic
CCOC(OCC)O/N=C/c1ccccc1	1711845	IIEQAIKUWUYJHO-JLHYYAGUSA-N	223.272	2.394	30	40	BEEB	
C=CCn1sc(N)c(C(=O)OCC)c1=S	6498531	LYTMFDRRIHOEEU-UHFFFAOYSA-N	244.341	2.224	30	40	BEEB	
C[C@H]1CN(Cc2ccccc2C#N)C[C@H](C)O1	19508223	BKGQCXMOQZPNQY-RYUDHWBXSA-N	230.311	2.167	30	40	BEEB	
C=CCNCc1cccc(OCC)c1O	19875832	IXXPXKUFLGIUPG-UHFFFAOYSA-N	207.273	2.067	30	40	BEEB	
C=CCNC(=O)Nc1ccc(N(C)C)cc1C	46031026	CQXJPBSKGYZKRS-UHFFFAOYSA-N	233.315	2.369	30	40	BEEB	
C=CCN1C(=O)[C@H](C)CN1c1ccccc1	98213553	AACBSODMRGHSTH-LLVKDONJSA-N	216.284	2.072	30	40	BEEB	
N#CCn1cc(/C=C\[N+](=O)[O-])c2ccccc21	107809743	VUJGNBXBSYHXBI-ALCCZGGFSA-N	227.223	2.412	30	40	BEEB	
CC(C)=CCC/N=C(/N)N1CCCCC1	252490360	KQZRNJURENWAHM-UHFFFAOYSA-N	209.337	2.143	30	40	BEEB	
C=C(C)C(=O)c1ccccc1OC(C)=O	308801256	LBOALFQIJYXLEU-UHFFFAOYSA-N	204.225	2.371	30	40	BEEB	
Cc1ccccc1C(=O)C[n+]1ccccc1C	1598306	JYAZZZZHQRUFAR-UHFFFAOYSA-N	226.299	2.474	30	40	BEEB	
CC/C(=N\NC(=S)NC)c1ccc(F)cc1	7853565	WPQXUPJBACJSFW-GXDHUFHOSA-N	239.319	2.034	30	40	BEEB	
C=CCN(CC=C)C(=O)c1cccc(C#N)c1	19517674	BHRBIDJLCIYSTH-UHFFFAOYSA-N	226.279	2.372	30	40	BEEB	
Cc1cccc(-c2nc(C/C(N)=N/O)c(C)o2)c1	57478095	QEIXPGXZQDBLOA-UHFFFAOYSA-N	245.282	2.247	30	40	BEEB	
Cc1ccsc1C(=O)N(CC#N)C1CC1	58307049	JAJOVMKVGSTJNG-UHFFFAOYSA-N	220.297	2.185	30	40	BEEB	
CC[C@@]1(c2ccc(C)cc2)O[C@@H]1C(=O)OC	59442537	SAOBWPJSOLJQCY-YPMHNXCESA-N	220.268	2.172	30	40	BEEB	
Cn1ncnc1/N=C(O)/C=C/c1ccc(F)cc1	84304024	OKYWKPOBORNQGS-QPJJXVBHSA-N	246.245	2.256	30	40	BEEB	
CCO[C@@H]1C[C@@H](N(C)CC#N)C12CCCC2	96419721	UYXLNHBQWUXYPM-VXGBXAGGSA-N	222.332	2.180	30	40	BEEB	
O=C(/C=C(/O)C(F)(F)F)c1ccco1	100497050	QVDATRAHKSAVQM-QPJJXVBHSA-N	206.119	2.467	30	40	BEEB	
C=C1C[C@@]2(CC3[C@H]4CC2C[C@H]3C4)OC1=O	104103828	PHRLVEVLCGKUDL-JZONXGDFSA-N	204.269	2.294	30	40	BEEB	
O=C1C=C(C(=O)O)[C@H](c2ccccc2)CC1	1644717	CNSIIZPEWAVOMI-NSHDSACASA-N	216.236	2.144	30	40	BEEB	
CC(=O)O/N=C(C)/C(C)=N/Nc1ccccc1	104226124	QMNKAEKFRLGXDN-XHWVFBAXSA-N	233.271	2.413	30	40	BEEB	
C=C1C=CCO[C@]12C(=O)N(C)c1ccccc12	26897524	PTAGFPLVYUUASM-CQSZACIVSA-N	227.263	2.001	30	40	BEEB	
Cn1c(CC#N)nc2cccc(Cl)c21	107316163	FPFWTDXKCUKQOK-UHFFFAOYSA-N	205.648	2.293	30	40	BEEB	
CCCCCCn1c(O)cc(C)c(C#N)c1=O	16806466	NISAUPVCCRMFJZ-UHFFFAOYSA-N	234.299	2.314	30	40	BEEB	
Cc1ccc([C@@](O)(CC#N)C(F)(F)F)o1	8855825	LBYARJYXQDATNV-QMMMGPOBSA-N	219.162	2.252	30	40	BEEB	in-vitro
C=C[C@H](CC)OC(=O)c1cncc(F)c1	181216662	SIKPDHGZTIFEIX-SNVBAGLBSA-N	209.220	2.342	30	40	BEEB	
CC(C)=NOc1ccc(ON=C(C)C)nn1	45027579	DJINOTBEJMZAFU-UHFFFAOYSA-N	222.248	2.026	30	40	BEEB	
Cc1ccc(C#CC(=O)O)c(Br)c1	85396932	RGQSCKZAPDIYBM-UHFFFAOYSA-N	239.068	2.194	30	40	BEEB	
CCCCO[C@H](C)OC(C)(C)C#CC#N	5420465	VHFQSXGDRNIDQS-NSHDSACASA-N	209.289	2.471	30	40	BEEB	
N#Cc1c2c(c(-c3ccccc3)[nH]c1=O)CCC2	17124192	CLYBLLLSHHJFIW-UHFFFAOYSA-N	236.274	2.402	30	40	BEEB	biogenic
CC(C)c1nc(OCC#N)c(C#N)c2c1CCC2	12324944	CDBVJSKGJUUWNJ-UHFFFAOYSA-N	241.294	2.468	30	40	BEEB	
C/C=C/C(=O)c1c(O)cc(OC)cc1OC	14817799	ZKVIBKWHKHBWPT-SNAWJCMRSA-N	222.240	2.168	30	40	BEEB	biogenic,in-vitro
C#C[C@H](C)OC(=O)c1ccc(N(CC)CC)nc1	97164169	RZTHHEWRKZVROO-NSHDSACASA-N	246.310	2.106	30	40	BEEB	
C=CCN1C(=O)[C@@H](C)CN1c1ccccc1	98213554	AACBSODMRGHSTH-NSHDSACASA-N	216.284	2.072	30	40	BEEB	
Cn1ccnc1S[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2	100965114	DFUCZRKSGBXJFI-NWRDNWFRSA-N	237.328	2.141	30	40	BEEB	
C(=N\c1nnc2ccccn12)\c1ccccc1	104049457	WHSQCSVLVIGIPR-UVTDQMKNSA-N	222.251	2.480	30	40	BEEB	
O=C(CS)Nc1ccc(Br)cc1	111805	MMKFVCHSROLMFR-UHFFFAOYSA-N	246.129	2.317	30	40	BEEB	
C[C@H](CC#N)N[C@@H]1CCOc2ccccc21	51986788	KRJGVEXGALAECP-ZYHUDNBSSA-N	216.284	2.402	30	40	BEEB	
C=CCNC(=O)[C@H]1Cc2ccccc2S1	21330408	RLCHRWMQIRAJED-LLVKDONJSA-N	219.309	2.006	30	40	BEEB	
C/C(=N/O)c1ccc(Oc2cnccn2)cc1	13142620	WYGGPMUIFFKDFR-DHDCSXOGSA-N	229.239	2.467	30	40	BEEB	
CC(=O)[C@H](C)/C(C)=N/NC(=N)c1ccccc1	408722971	JPUXSXBOFOZYTH-BNXJGPFFSA-N	231.299	2.203	30	40	BEEB	
COc1ccc(/C(Cl)=N/O)c(OC)c1OC	226099351	WTKAAGIOPPGLBK-BENRWUELSA-N	245.662	2.087	30	40	BEEB	
CC(C)(C)/C(CSc1cccc[n+]1[O-])=N/O	159526	QMLXRBZDLPJECC-FMIVXFBMSA-N	240.328	2.288	30	40	BEEB	
C#C[C@H]1CN(C(=O)OC(C)(C)C)CC12CC2	606301467	DLIOJQOHWKBCAM-JTQLQIEISA-N	221.300	2.267	30	40	BEEB	
C#CCn1c(=N)sc2cc(C)c(C)cc21	100968540	KXOSLOITKXBPCA-UHFFFAOYSA-N	216.309	2.432	30	40	BEEB	
O/N=C1C(=C\c2ccco2)/N2CCC/1CC2	350852	GDVIGVSHAWGESR-OWKCIBLPSA-N	218.256	2.176	30	40	BEEB	
C/C=C/C[N+](C)(C)CC(=O)OCc1ccccc1	1834506	ZIQATPGVAMLUDH-SNAWJCMRSA-N	248.346	2.382	30	40	BEEB	
O=c1[nH]c2ccccc2n1/N=C/c1cccs1	4603338	ACCFRMYVJLSKPC-MDWZMJQESA-N	243.291	2.273	30	40	BEEB	
C/C(=N/O)c1ccc2[nH]c(C)cc(=O)c2c1	16954231	ROADMXHYWUWWBZ-ZSOIEALJSA-N	216.240	2.035	30	40	BEEB	
Cc1ncc(/C=N/O)n1Cc1ccccc1	17021640	SXQUUVZSSFULCM-RIYZIHGNSA-N	215.256	2.048	30	40	BEEB	
O=C1/C(=N/O)Cc2cc3c(cc21)CCCC3	34160538	ABXQKSLQJHTNCR-WYMLVPIESA-N	215.252	2.134	30	40	BEEB	
COc1ccc(OC)c2c1c(C#N)cn2C	82595872	SAOLQNLGZXEXBH-UHFFFAOYSA-N	216.240	2.067	30	40	BEEB	
Cc1cc(C(=O)/C=C(\O)C(=O)O)ccc1Cl	101504435	CISRIYDSIUJRFK-YHYXMXQVSA-N	240.642	2.358	30	40	BEEB	
ON=Cc1cccc(OC(F)(F)F)c1	242701932	WTEIBXWRMZEGIK-UHFFFAOYSA-N	205.135	2.393	30	40	BEEB	
C[C@@H]1C[C@@]2(C)O[C@H]2CN1C(=O)OC(C)(C)C	252478535	APAFUXXZWJMJFL-VDDIYKPWSA-N	227.304	2.173	30	40	BEEB	
CS[C@H]1CCN(C(=O)c2cccc(C#N)c2)C1	294451042	RXNULGOTBDIEON-LBPRGKRZSA-N	246.335	2.136	30	40	BEEB	
C=CCOc1cccnc1Br	83454440	HHKXOIAWEZVDQO-UHFFFAOYSA-N	214.062	2.409	30	40	BEEB	
CC[C@H](CC#N)NC(=O)c1ccc(O)cc1C	97140560	IERHTTUISOWFQU-SNVBAGLBSA-N	232.283	2.123	30	40	BEEB	
N#CCCOC(C(F)(F)F)C(F)(F)F	98210911	VELNNEGQDJLZCQ-UHFFFAOYSA-N	221.100	2.410	30	40	BEEB	
CN(C)/C=N/c1nccc(-c2cccs2)n1	100593113	VTCFLZAVRDMBLY-MDWZMJQESA-N	232.312	2.427	30	40	BEEB	
Cc1ccc(CN=C(N(C)C)N(C)C)cc1F	104158561	RBHLFNCEXSHVJT-UHFFFAOYSA-N	237.322	2.113	30	40	BEEB	
Cc1c(N)cc(C#N)n1Cc1ccc(F)cc1	225855075	WKKGHBQJYUHEGF-UHFFFAOYSA-N	229.258	2.438	30	40	BEEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCOCC1)C2	1462970	BZGLHVPNFHBBSX-IUODEOHRSA-N	249.354	2.228	30	40	BEEB	
CCCCOc1ccc(/C=N/n2cnnc2)cc1	3244686	ZMQKTFRLEBKHEZ-CXUHLZMHSA-N	244.298	2.339	30	40	BEEB	
C(=N/Nc1nncc2ccccc12)\c1cccnc1	6238066	MIXMAQPSUHDURM-CXUHLZMHSA-N	249.277	2.471	30	40	BEEB	
CC(C)Cc1[nH]c(=O)c(C#N)c2c1CCCC2	8658563	LXOAEMLAVWXIKY-UHFFFAOYSA-N	230.311	2.324	30	40	BEEB	
N#Cc1ccccc1N1CCCC[C@H]1C(=O)O	19735947	JBCBESZQNNHZPA-LBPRGKRZSA-N	230.267	2.002	30	40	BEEB	
C#CCNC(=O)[C@H](C)Sc1ccc(F)cc1	21823908	SAIYEKDWFYKRAW-VIFPVBQESA-N	237.299	2.056	30	40	BEEB	
O=c1[nH]c2ccccc2n1/N=C\c1ccccc1	33900659	GFEMWBXPMNPFKD-GDNBJRDFSA-N	237.262	2.212	30	40	BEEB	
C[C@H]1C[C@H]1C(=O)Nc1sccc1C#N	60391879	RCASAOYLEZJIAA-POYBYMJQSA-N	206.270	2.214	30	40	BEEB	
C#CC[C@H](OC(=O)c1cocn1)C(C)(C)C	97165993	VGCVNQFQHVNCDG-JTQLQIEISA-N	221.256	2.269	30	40	BEEB	
COc1cc(/C=N\O)c(SC)cc1OC	104220048	XLAGEJULZYXRQW-WDZFZDKYSA-N	227.285	2.234	30	40	BEEB	
O[C@]1(C#Cc2ccccc2)Cc2ccccc21	3847739	XZINREGVWZPJPE-MRXNPFEDSA-N	220.271	2.482	30	40	BEEB	biogenic
CO/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1	4014744	KSRSBRVDFSXNNR-UKTHLTGXSA-N	249.270	2.175	30	40	BEEB	
C[C@@H]1CCCN(Cc2ccc(/C(N)=N/O)cc2)C1	19487656	YTWCGXLPWUHMIF-LLVKDONJSA-N	247.342	2.013	30	40	BEEB	
CSc1nn(Cc2ccccc2)c(N)c1C#N	20154827	SGDRBAMSZMZAPI-UHFFFAOYSA-N	244.323	2.107	30	40	BEEB	
N#Cc1ccc(NC(=O)NCC2CC2)cc1	32779453	HOEZQBAEUIQIKR-UHFFFAOYSA-N	215.256	2.090	30	40	BEEB	
Cc1ccc(C(=O)c2ccc(C#N)cc2)cn1	45029073	GDTBJBVSGIYXLS-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
C=CCN1c2cc(C(=O)O)ccc2OC[C@@H]1C	45795906	VUEIFSKKRQIAJI-VIFPVBQESA-N	233.267	2.158	30	40	BEEB	
N#Cc1c(Cc2ccccc2Cl)noc1N	225849444	QSNQMLXBYMEDED-UHFFFAOYSA-N	233.658	2.373	30	40	BEEB	
C=CCN(CC=C)C(=O)[C@@]1(C)C[C@H]2CC[C@H]1O2	248784038	VVLMOLPHLXDTTH-BZPMIXESSA-N	235.327	2.145	30	40	BEEB	
C=CCC(O)(CC=C)[C@H](N)Cc1ccccc1	173962	XPQQEJWDGKNROZ-CQSZACIVSA-N	231.339	2.440	30	40	BEEB	in-vitro
CCOC(=O)O[C@H](C#N)c1ccccc1	1646610	MDFOBVDBSJPDRP-SNVBAGLBSA-N	205.213	2.424	30	40	BEEB	
CC[C@@H](C(=O)N(CC#N)CC#N)c1ccccc1	2739592	YRFRXQGEOVMTEJ-CYBMUJFWSA-N	241.294	2.056	30	40	BEEB	
CC1(C)[C@@H]2CC=C(COC[C@@H]3CO3)[C@H]1C2	4200088	RBGNHUKDHOJNTP-IJLUTSLNSA-N	208.301	2.394	30	40	BEEB	
O=C(C1CCCCC1)N1CCC(=NO)CC1	19518223	ZKESSPCWRKSMIH-UHFFFAOYSA-N	224.304	2.019	30	40	BEEB	in-vitro
C=C(C)CN1CCC(c2ccnn2C)CC1	65474781	WGCMKIOYHNDRAC-UHFFFAOYSA-N	219.332	2.176	30	40	BEEB	
[N-]=[N+]=Nc1ccc([N+](=O)[O-])c2nonc12	87667413	YPRIQOMTFNRORM-UHFFFAOYSA-N	206.121	2.073	30	40	BEEB	
Cc1ccc(CN(CCC#N)CCC#N)nc1	97164336	XVFJWAYUAYGEBR-UHFFFAOYSA-N	228.299	2.019	30	40	BEEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1Sc1ncccn1	100965115	SQWAHQAZCYNADD-GNQFBZPKSA-N	235.312	2.197	30	40	BEEB	
C=C1CCCN(c2ncc(Cl)cn2)C1	618254068	BSOHRUIJFAMJKP-UHFFFAOYSA-N	209.680	2.286	30	40	BEEB	
CC(=O)C(=Cc1cccc(C#N)c1)C(C)=O	5142	WXGVASWIUBFCHW-UHFFFAOYSA-N	213.236	2.120	30	40	BEEB	in-man
CCOC(=O)[C@@]1(C)O[C@]1(C)c1ccccc1	1622192	JPPCBYPJJZNXQS-CHWSQXEVSA-N	220.268	2.254	30	40	BEEB	
N#C[C@@H](CO)Cc1cccc(Br)c1	63064128	KBVGCCGILZJXJN-VIFPVBQESA-N	240.100	2.124	30	40	BEEB	in-vitro
Cc1ccccc1/C=N/n1c(C)n[nH]c1=S	5730776	UIEPOLIQWRSWPX-KPKJPENVSA-N	232.312	2.440	30	40	BEEB	
CC[C@@H](C)Oc1ccccc1/C=N\n1cnnc1	408603102	QDFFLCZKQUVBMD-OUZNOSRWSA-N	244.298	2.338	30	40	BEEB	
CC(C)C(=O)[C@@H](C#N)c1ccccc1[N+](=O)[O-]	536954425	UKTNMUVREWHSPE-JTQLQIEISA-N	232.239	2.427	30	40	BEEB	
CN(C)/C=C/C(=O)c1ccc2c(c1)OCCCO2	36047688	YLVGILBUYDYDQO-VOTSOKGWSA-N	247.294	2.106	30	40	BEEB	
COc1ccc(NC(=O)C(F)(F)F)c(C#N)c1	225782588	XVBLPDAEPLDKPR-UHFFFAOYSA-N	244.172	2.068	30	40	BEEB	
CCCc1nn([C@H](C)CC)c(N)c1C#N	87503590	FOJOUYAWYDATDO-MRVPVSSYSA-N	206.293	2.260	30	40	BEEB	
CCc1nccn1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	16162575	CBRWACGOIWXUQB-BOQDVZTDSA-N	219.288	2.247	30	40	BEEB	
CC(=O)O[C@H]1CCCC2=CC(=O)CC[C@]21C	1766515	IZUFGEIDJGKEJU-QWHCGFSZSA-N	222.284	2.398	30	40	BEEB	biogenic
O[C@@]1(C#Cc2ccccc2)Cc2ccccc21	3847738	XZINREGVWZPJPE-INIZCTEOSA-N	220.271	2.482	30	40	BEEB	biogenic
COc1ccc(/C=C\C(=O)[C@@H](C)CN(C)C)cc1	5662745	DPCBUFVPWPRVLC-UMAGTOLTSA-N	247.338	2.475	30	40	BEEB	
C[C@@H](C#N)OC(=O)Cc1c[nH]c2ccccc12	6384076	VFRNDXMQULLQOJ-VIFPVBQESA-N	228.251	2.166	30	40	BEEB	
Oc1nncc(N/N=C/c2ccccc2)c1Cl	8828447	ZFHRQEPULCZNBK-AWNIVKPZSA-N	248.673	2.282	30	40	BEEB	
Cc1cccc(-c2nc(S)nc(O)c2C#N)c1	16972751	YJCCANVCVXFLSM-UHFFFAOYSA-N	243.291	2.318	30	40	BEEB	
[N-]=[N+]=Nc1c(F)c(F)c(C(N)=O)c(F)c1F	22049612	CRAAAVAALQAHLQ-UHFFFAOYSA-N	234.112	2.284	30	40	BEEB	in-vitro
N#CCCN1CCC[C@H]1C(=O)Nc1ccccc1	25949791	CRUMGJXKQVETSL-ZDUSSCGKSA-N	243.310	2.003	30	40	BEEB	
C=CCN(Cc1nnnn1CCC)C1CCCC1	48308615	HQGPRYBOHAIPQZ-UHFFFAOYSA-N	249.362	2.014	30	40	BEEB	
C[C@H](Nc1ncccc1C#N)[C@H](C)n1cccn1	72269695	FZMCAOYPQVRYBN-QWRGUYRKSA-N	241.298	2.211	30	40	BEEB	
CC1(C)C(=O)[C@]2(Br)CC[C@@]1(C=O)C2	85398849	PEYSPLXOZCTTJN-UWVGGRQHSA-N	245.116	2.098	30	40	BEEB	
Cn1cccc1/C=N/c1ccc(C(=O)O)cc1	409100001	PANDBEGGQBDCBR-NTEUORMPSA-N	228.251	2.474	30	40	BEEB	
Cc1cccc(-c2nnc(SCC#N)n2C)c1	3400509	AVACRTCRMRRGPG-UHFFFAOYSA-N	244.323	2.406	30	40	BEEB	
CC(/C=C\c1ccc(O)cc1)=N/N=C(/N)S	5830962	FMOKQBJAGJDUOW-YSWQPJJHSA-N	235.312	2.026	30	40	BEEB	
N#CCC(=O)Nc1nc(-c2ccncc2)cs1	6056527	QAUZAUFCZQAPNA-UHFFFAOYSA-N	244.279	2.057	30	40	BEEB	
C=CCOc1ccc(CN[C@H](CC)CO)cc1	6542141	FGCNWZGFXCUFGN-CYBMUJFWSA-N	235.327	2.112	30	40	BEEB	
CCc1nccn1[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	16162576	CBRWACGOIWXUQB-PFBLWHBBSA-N	219.288	2.247	30	40	BEEB	
C#CCNC(=O)c1sc(C(C)(C)C)nc1C	61343558	IKQQRXHKTVJKDI-UHFFFAOYSA-N	236.340	2.112	30	40	BEEB	
C#CCN1CCC[C@@]2(CCOC(C)(C)C2)C1	64227702	ORIYYODJNDTELE-AWEZNQCLSA-N	221.344	2.291	30	40	BEEB	
C=C(Cl)CN1CCC[C@H](N2CCCC2)C1	69520478	XNOLKDYRGVZHRN-LBPRGKRZSA-N	228.767	2.299	30	40	BEEB	
CCCCOCC(=O)Nc1cc(C#N)ccc1O	96450051	FRHVZVXSBOYHHV-UHFFFAOYSA-N	248.282	2.019	30	40	BEEB	
CCOc1ccc(NC(=O)C2(C#N)CC2)cc1	156818337	KRCSQSVNBWFXDO-UHFFFAOYSA-N	230.267	2.328	30	40	BEEB	
COc1c(Br)cc(C=O)cc1C#N	225721690	VHRMQGUQSMWOBM-UHFFFAOYSA-N	240.056	2.142	30	40	BEEB	
CN(C)/C(N)=N/CC(C)(C)C1=CCCCC1	252484599	GACSFTGZGGOXQF-UHFFFAOYSA-N	223.364	2.389	30	40	BEEB	
CC[C@H](C)Oc1ccccc1/C=N\n1cnnc1	408603097	QDFFLCZKQUVBMD-FSKGUYTJSA-N	244.298	2.338	30	40	BEEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1Sc1ncccn1	100965117	SQWAHQAZCYNADD-SLDZBXTISA-N	235.312	2.197	30	40	BEEB	
Cc1nnc(C)n1/N=C/C=C/c1ccco1	33344410	KGTBJYDTRLYHMO-PPRDQHCASA-N	216.244	2.035	30	40	BEEB	
C1C2C[C@H]3C(/C2=N\N=C2\C4C[C@H]5C2[C@@H]5C4)[C@@H]13	104105752	YIUDXEPKYDDLNI-NVCLKBOVSA-N	212.296	2.355	30	40	BEEB	
CCn1ncc(C(=O)/C=C(\O)C(F)F)c1C	101372116	XOJHSUVZQYTFPW-WTKPLQERSA-N	230.214	2.101	30	40	BEEB	
COc1ccc2c(c1)OCC(C(C)=O)=C2	2001812	IXPOUIHJJIXKFS-UHFFFAOYSA-N	204.225	2.060	30	40	BEEB	
CC(C)C(=O)Nc1ccc(CC#N)cc1	12873881	HXLQYUYNDXGUSK-UHFFFAOYSA-N	202.257	2.347	30	40	BEEB	
CCCC(C#N)(CCC)NC(=O)[C@H]1CCCO1	84740353	OMIQPYBJUWFQFC-LLVKDONJSA-N	238.331	2.144	30	40	BEEB	
N#Cc1ccc(NC=O)cc1C(F)(F)F	88191813	NBCXPABXMSLWDY-UHFFFAOYSA-N	214.146	2.145	30	40	BEEB	
N#Cc1cncc(Br)c1S	217729998	UHNTYDJSROINRR-UHFFFAOYSA-N	215.075	2.004	30	40	BEEB	
Cc1ccc(COc2noc(N)c2C#N)c(C)c1	225849890	BQHZBCIXRUSOLY-UHFFFAOYSA-N	243.266	2.324	30	40	BEEB	
Cc1nn(Cc2ccccc2Cl)c(N)c1C#N	94728107	DUXBKMRTRACOBB-UHFFFAOYSA-N	246.701	2.347	30	40	BEEB	
N#Cc1cccc(Br)c1C(=O)O	238695503	QHFVVMYANQXVJT-UHFFFAOYSA-N	226.029	2.019	30	40	BEEB	
CCCC/N=C1/C(=O)c2ccccc2N(C)C1=O	16637471	BCCJTEFKHINHCA-QINSGFPZSA-N	244.294	2.087	30	40	BEEB	
C=CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	19442215	XVQDDBUNNRDLHI-UHFFFAOYSA-N	240.646	2.164	30	40	BEEB	
CC1(C)[C@H]2C[C@H]3OB([C@H]4CCCN4)O[C@@]3(C)[C@@H]1C2	169746923	QWXSWNPNLGZAGQ-SKENRDBWSA-N	249.163	2.006	30	40	BEEB	
Cc1cc(C(=O)OCC#N)c2ccccc2n1	3331776	PXSKATZQMRMNPU-UHFFFAOYSA-N	226.235	2.224	30	40	BEEB	
C/C(=N\N=C1/NC(=O)[C@@H](C)S1)c1ccccc1	4480487	ICTXUBSUUAHQNV-MBBDXHFBSA-N	247.323	2.018	30	40	BEEB	
C[C@](N)(C#N)c1ccc(Br)cc1	22168407	ZCGGTBCPPHZRTQ-VIFPVBQESA-N	225.089	2.147	30	40	BEEB	
N#Cc1ccc(-c2cccc(CO)c2)cn1	71791963	SEHCLBAWERYHDQ-UHFFFAOYSA-N	210.236	2.113	30	40	BEEB	
N#CCC1(CSc2cnccn2)CC1	83862476	LFIRWTLUHKBRAW-UHFFFAOYSA-N	205.286	2.263	30	40	BEEB	
C[C@@H](Nc1ccc(C#N)nc1)[C@@H]1CCCOC1	97236042	FCQNMCSPQGUPHM-GHMZBOCLSA-N	231.299	2.180	30	40	BEEB	
N#C[C@@H](/N=N\c1ccc2ccccc2c1)C(N)=O	100435708	WIQNAEHWUZLDTQ-WGKGOADCSA-N	238.250	2.301	30	40	BEEB	
C=C[C@H](CC)[C@H](NCc1ccccc1)C(=O)O	199555236	JEFDRSDUNKOWSK-OLZOCXBDSA-N	233.311	2.442	30	40	BEEB	
C[S+](C)c1ccc([S+](C)C)cc1	4268292	WYJAFCCFLITBBM-UHFFFAOYSA-N	200.372	2.160	30	40	BEEB	biogenic
N#CCSc1nnc(-c2ccc(C#N)cc2)o1	4890703	ZLZDURQWBYIXRL-UHFFFAOYSA-N	242.263	2.224	30	40	BEEB	
O/N=C1\[C@H]2CC[C@@H]1CC[C@H]2N1CCCCC1	4950503	DNJLSRXQFNVVOH-GPPBQUTDSA-N	222.332	2.491	30	40	BEEB	
CC(C)CNc1nnc(SCC#N)s1	8250859	OEGOVZIRVCUCBO-UHFFFAOYSA-N	228.346	2.222	30	40	BEEB	
CC1(C)C/C(=N\O)C(=O)c2ccccc21	17014274	NQDCSVGSYDMALW-JLHYYAGUSA-N	203.241	2.381	30	40	BEEB	
C/C=C(C)\C=N/NC(=S)N/N=C/C(C)=C\C	35108782	VKKBIRXLLDWTPL-DQOYOUPQSA-N	238.360	2.355	30	40	BEEB	
COC[C@@H](C)Nc1ccc(CC#N)cc1	53173788	PTZDTLYSIYZSMW-SNVBAGLBSA-N	204.273	2.199	30	40	BEEB	
CC(C)C[C@H](C#N)NC(=O)c1ccc(F)cc1	57523265	FZPFXGDPVHCPLO-GFCCVEGCSA-N	234.274	2.494	30	40	BEEB	
N#CCN(C(=O)c1ccc(Cl)cc1)C1CC1	57524727	HXCQSCYCADAYNA-UHFFFAOYSA-N	234.686	2.468	30	40	BEEB	
CC[C@@]1(c2ccc(F)cc2)O[C@@H]1C(=O)OC	59442549	YLJFJWKYWZFVDN-PWSUYJOCSA-N	224.231	2.003	30	40	BEEB	
CCOC(=O)[C@H]1CCC(=O)C(CC)=C1C	89224407	IEYKXGXKWXIBIG-JTQLQIEISA-N	210.273	2.255	30	40	BEEB	in-vitro
C#CCCCOC(=O)c1ccc2c(c1)ncn2C	95452412	DJUMEEXQGIXNCQ-UHFFFAOYSA-N	242.278	2.144	30	40	BEEB	
C[C@@H](CO)Nc1cc(C#N)ccc1C(F)(F)F	97096956	KXLBQSNONAKXKF-ZETCQYMHSA-N	244.216	2.370	30	40	BEEB	
C/N=C1/S/C(=C\c2ccsc2)C(=O)N1C	101167587	REBBIRPZXKWQTO-VPDIDQSWSA-N	238.337	2.280	30	40	BEEB	
CCCn1nc(C(C)(C)C)c(C#N)c1N	225830457	XHSPQYQGNRJXFT-UHFFFAOYSA-N	206.293	2.044	30	40	BEEB	
C/[N+]([O-])=C/c1ccc(Br)cc1	84684	ADWKSSPOYGEMKW-POHAHGRESA-N	214.062	2.008	30	40	BEEB	
C[C@@H](C#N)Sc1nnc(-c2ccco2)n1C	4924238	DROGMQCBAHXQQX-ZETCQYMHSA-N	234.284	2.079	30	40	BEEB	
C/[N+]([O-])=C\c1c(O)ccc2ccccc12	5553855	CQSLPDYJHKPRPK-MDWZMJQESA-N	201.225	2.104	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Nc1ccc(C)cc1C	20312760	YZUIGYRNKJMOFB-GFCCVEGCSA-N	232.327	2.406	30	40	BEEB	
C=CCc1ccc(OC[C@H]2CCNC2)c(OC)c1	42771256	YHTHCUXIDANZLY-ZDUSSCGKSA-N	247.338	2.412	30	40	BEEB	
C[C@H](CCO)Nc1ccc(Cl)cc1C#N	77226210	XYZBSDCMKUEJIH-MRVPVSSYSA-N	224.691	2.394	30	40	BEEB	
CC[C@](C)(O)C#Cc1cc(F)cc(F)c1	95631884	WCRSEORVONMBIR-LBPRGKRZSA-N	210.223	2.477	30	40	BEEB	
COCCCN/C(C)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C	100750247	IVXKYSXXGFVGGR-FKRDJJHYSA-N	237.343	2.132	30	40	BEEB	biogenic
O=C(c1n[nH]cc1-c1ccc(Cl)cc1)[C@H]1CO1	13142178	HBRHHXUHLIMLNW-SNVBAGLBSA-N	248.669	2.312	30	40	BEEB	
N#Cc1ccnc(NCc2cnc3ccccn23)c1	32593152	DGTVPDUHJBTGNH-UHFFFAOYSA-N	249.277	2.213	30	40	BEEB	
N#Cc1ncn(CCCc2ccc(Cl)cc2)n1	75145132	GLAWUVUBMDRAKZ-UHFFFAOYSA-N	246.701	2.436	30	40	BEEB	
C[C@@H](C#N)OC(=O)C[C@H](C)c1ccncc1	84636850	NEQQXOGJQWPILH-UWVGGRQHSA-N	218.256	2.030	30	40	BEEB	
COc1cc(OC)c(OC)c([C@H]2C[C@H]2C=O)c1	96530121	XZFXRJFIYFRGEP-WPRPVWTQSA-N	236.267	2.015	30	40	BEEB	
CCOC(=O)c1c(C)[nH]c(/C(C)=N\O)c1C	13718542	VFYIBZUDZVXJKU-JYRVWZFOSA-N	224.260	2.006	30	40	BEEB	
C=CCN(CC=C)CC1(N)CCCCC1	20071325	WQQAQUQAHDKDQR-UHFFFAOYSA-N	208.349	2.322	30	40	BEEB	
C=CCN(CC(=O)O)Cc1ccc(OCC)cc1	32104356	WREHXLRALVJBCC-UHFFFAOYSA-N	249.310	2.158	30	40	BEEB	
C=CCNC(=O)NCCOc1ccc(C)cc1C	32870545	BNOWYPKQSZVSDR-UHFFFAOYSA-N	248.326	2.167	30	40	BEEB	
NC(=S)N/N=C\c1csc2ccccc12	33688108	LRMFGTJOVARAHX-XGICHPGQSA-N	235.337	2.068	30	40	BEEB	
C=CCN(CC=C)C(=O)c1c(C)noc1C	69413868	INLRDBPFEGOMDH-UHFFFAOYSA-N	220.272	2.106	30	40	BEEB	
C=C(C)CN(C)[C@H](CO)c1ccc(OC)cc1	71904386	SDARROYBZGPWSU-CQSZACIVSA-N	235.327	2.237	30	40	BEEB	
C[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CO2	91353321	MKNKWFWSGQZKQT-JOYOIKCWSA-N	227.304	2.175	30	40	BEEB	in-vitro
C=CCC[C@H](C)NC[C@H]1CCCN(C)C1	97375061	QNXTVERVVBVFPF-QWHCGFSZSA-N	210.365	2.273	30	40	BEEB	
CCC1CC(=O)C(=CNc2cc(C)on2)C(=O)C1	100937205	DVMLBJXBYDWJHC-UHFFFAOYSA-N	248.282	2.237	30	40	BEEB	
C#CCOc1c(Cl)cc(OC)cc1C(=O)O	225280042	WWBSEKOSWVLWII-UHFFFAOYSA-N	240.642	2.059	30	40	BEEB	
CSc1sc(C(C)=O)c(N)c1C#N	125534	LXFAMKKOJROSOB-UHFFFAOYSA-N	212.299	2.126	30	40	BEEB	
OCC/N=C1\CCCc2c1[nH]c1ccc(F)cc21	2069067	GQYPDAXCIILYOV-DTQAZKPQSA-N	246.285	2.425	30	40	BEEB	
Cn1c(SCCC#N)nnc1-c1ccco1	5864346	BZKVBRPWASIZPF-UHFFFAOYSA-N	234.284	2.081	30	40	BEEB	
N#Cc1ccc(NCc2nccs2)nc1	42338407	OOUFCVDYQSSFNI-UHFFFAOYSA-N	216.269	2.022	30	40	BEEB	
C=CCCNCc1ccc2c(c1)OCO2	70592354	PLIXCJGFNMNTST-UHFFFAOYSA-N	205.257	2.081	30	40	BEEB	
CC/N=C(/NCc1ncccc1C)N[C@H](C)CC	78971253	XECDQBCBSMHGBG-GFCCVEGCSA-N	248.374	2.244	30	40	BEEB	
O/N=C\c1ccccc1Br	100014813	PSIRFUPZHPEKAE-UITAMQMPSA-N	200.035	2.257	30	40	BEEB	
CCC(=O)Nc1ccc(/C(C)=N/O)cc1	100643213	OWJFSHAEWGJFKT-MDWZMJQESA-N	206.245	2.233	30	40	BEEB	in-vitro
N#CCSc1nc(-c2ccccc2F)n[nH]1	8515841	DCKHLIKHEMKSIN-UHFFFAOYSA-N	234.259	2.226	30	40	BEEB	
O=C(OC[C@@H]1CO1)C12CC3CC(CC(C3)C1)C2	501348	XRPFMOJFRSRILA-UYIBLKNYSA-N	236.311	2.145	30	40	BEEB	
N#Cc1cnn2c1N[C@@H](C1CC1)C[C@H]2C(F)F	2784110	BSMBRDPGPIBJAJ-BDAKNGLRSA-N	238.241	2.155	30	40	BEEB	
Cc1c(/C=C/C(=O)c2ccccc2O)cnn1C	4349825	IDOQJONLXBRNRW-BQYQJAHWSA-N	242.278	2.330	30	40	BEEB	
C=CCOc1ccc(N(C)C(C)=O)cc1	95437191	BYYFDEIWYCHNFF-UHFFFAOYSA-N	205.257	2.234	30	40	BEEB	
C=C(Br)CSc1ncc[nH]1	78997617	PZNWXJCDCQQPRI-UHFFFAOYSA-N	219.107	2.410	30	40	BEEB	
COc1cccc2sc(CC#N)nc12	45236794	GUNVDEJBCQWBOH-UHFFFAOYSA-N	204.254	2.371	30	40	BEEB	
N#C[C@@H]1CNC[C@@H]1c1ccccc1Cl	259673125	JXGRSWBBZMWJMA-SCZZXKLOSA-N	206.676	2.167	30	40	BEEB	
N#CCC(=O)c1ccc(OCC(F)F)cc1	169799866	FIPVPZOXWVMVBU-UHFFFAOYSA-N	225.194	2.427	30	40	BEEB	
NC(=S)NN=C1CCCCCCCC1	5413432	BSIRUDLNWXYGBM-UHFFFAOYSA-N	213.350	2.310	30	40	BEEB	
C=CC[C@@]12CCC(=O)[C@@]1(C)CC=C(O)C2=O	5886801	UAVGNMLSIHMHLQ-OLZOCXBDSA-N	220.268	2.333	30	40	BEEB	
C=CCNCc1ccc(O)c(OCC)c1	19875731	DOMMGTJWAVNKJZ-UHFFFAOYSA-N	207.273	2.067	30	40	BEEB	
CSCOC1=CC(=O)c2ccccc2C1=O	1720963	HYUFMQCBRUZDIV-UHFFFAOYSA-N	234.276	2.287	30	40	BEEB	
COc1cccc(/C=C/C(C)=O)c1OC	1871359	MWAWJSBCZVOFQA-BQYQJAHWSA-N	206.241	2.306	30	40	BEEB	
COC(=O)c1ccccc1OCCCC#N	2570548	QJCRLYBFVMRADA-UHFFFAOYSA-N	219.240	2.156	30	40	BEEB	
N#CCNC(=O)c1ccc(Cl)c(Cl)c1	4611364	WCNAHBISEUGYQU-UHFFFAOYSA-N	229.066	2.247	30	40	BEEB	
Cc1ccc(O[C@@H](C)/C(O)=N/c2ncn[nH]2)cc1	5002363	IWXDJKBARUUSJB-VIFPVBQESA-N	246.270	2.169	30	40	BEEB	
COc1ccc2c(c1)[C@@]1(C)CC[C@@H](O2)[C@@]12CO2	5395991	YARPTZLUZXARAZ-MCIONIFRSA-N	232.279	2.277	30	40	BEEB	
C[C@@H](C#N)Sc1nnc(C2CC2)n1C1CC1	12695213	ZYTARBKXBVDPPF-ZETCQYMHSA-N	234.328	2.495	30	40	BEEB	
C[C@H](C#N)N1CCN(c2cccc(Cl)c2)CC1	31666648	AIFDHWWBSPWFDH-LLVKDONJSA-N	249.745	2.374	30	40	BEEB	
C=CCNC(=O)CSc1ccccc1C	40459600	CKRXOEAGZVGVEW-UHFFFAOYSA-N	221.325	2.389	30	40	BEEB	
CCOC(=O)c1ccc(C#N)c(SCC)n1	58558487	UKJOIRXPEHFTFJ-UHFFFAOYSA-N	236.296	2.242	30	40	BEEB	
C=C(Cl)CN1CCC[C@H](OCC)C1	71915928	WKILAQFDPYYZDF-JTQLQIEISA-N	203.713	2.240	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2Cc1nnc(C)o1	662081546	URRZWEALSMLVQC-PHIMTYICSA-N	219.288	2.061	30	40	BEEB	
CCN(CCC#N)C(=O)NC1CCCCC1	42247366	UDWOOUGUHGZLGP-UHFFFAOYSA-N	223.320	2.264	30	40	BEEB	
C=CCN(CC=C)C[C@@H](N)Cc1ccccc1	20071220	QEALKSWBIUXRME-HNNXBMFYSA-N	230.355	2.230	30	40	BEEB	
CC(C)(C)c1ccc([C@H]2OC(N)=C(O)C2=O)cc1	103606142	VORCDGZFZBNAMR-GFCCVEGCSA-N	247.294	2.310	30	40	BEEB	
CCCCNC(=S)N/N=C1/C[C@@H]2CC=C[C@@H]12	36239728	INZBVFLZWMOTMK-NCPNGGJUSA-N	237.372	2.203	30	40	BEEB	
N#CCSc1nncn1-c1ccccc1F	6129358	BCJSFQBYMJZARZ-UHFFFAOYSA-N	234.259	2.022	30	40	BEEB	
CCCOc1nc(C)cc(COC)c1C#N	4708453	ZJAJIXAWNNXOBB-UHFFFAOYSA-N	220.272	2.197	30	40	BEEB	
N#C[C@@H](C(=O)C1CC1)c1ccccc1[N+](=O)[O-]	536953724	PBFGMAIVKBPGAT-SNVBAGLBSA-N	230.223	2.181	30	40	BEEB	
CCc1ccc2c(c1)[C@@H](CC#N)C(=O)N2C	218747382	DIYVCAVGWRFJFJ-SNVBAGLBSA-N	214.268	2.223	30	40	BEEB	
CC[C@@]12CCN(C(=O)OC(C)(C)C)C[C@H]1O2	242548617	LPMTZMOCMSCLAH-BXKDBHETSA-N	227.304	2.175	30	40	BEEB	
N#Cc1ccccc1N1C(=O)c2ccccc2C1=O	19507363	OJYFCZCIKOVPIX-UHFFFAOYSA-N	248.241	2.359	30	40	BEEB	
N#Cc1cc(Br)c(N)c2c1CCC2	2088617639	OYZLBNIGUZINDV-UHFFFAOYSA-N	237.100	2.392	30	40	BEEB	
C=C(C)[C@H]1CC=C(C)C(=NNC(N)=S)C1	4656853	LAOALZFUXNCQTI-VIFPVBQESA-N	223.345	2.108	30	40	BEEB	
CCN1C=C(C(C)=O)[C@@H](c2ccccc2)NC1=O	6604153	JGIGSVUMEOYEKL-CYBMUJFWSA-N	244.294	2.246	30	40	BEEB	
N#Cc1cnn2c1N[C@@H](C(F)F)C[C@@H]2C(F)F	6828424	DCJPMFYUDGOUJT-PHDIDXHHSA-N	248.183	2.010	30	40	BEEB	
Cc1ncsc1CCOc1ccc(C#N)cn1	19483618	QVCRTXHQUJXVJN-UHFFFAOYSA-N	245.307	2.340	30	40	BEEB	
C#CCNC(=O)N[C@H](CCC)c1ccccc1	40068762	RBVXVFACMLVYFI-CYBMUJFWSA-N	230.311	2.460	30	40	BEEB	
CC(C)(C#N)C(=O)OCc1cccc([N+](=O)[O-])c1	49461822	YKHWEAGXRHMPJF-UHFFFAOYSA-N	248.238	2.188	30	40	BEEB	
C#CCOC(=O)c1ccc(-n2cccc2)cc1	60984869	HFFCGRZKJITLTN-UHFFFAOYSA-N	225.247	2.267	30	40	BEEB	
CCc1cc(C)n(CCCOC)c1C#N	78405272	WORORPWMPJRZFO-UHFFFAOYSA-N	206.289	2.267	30	40	BEEB	
N#Cc1ccc(N[C@@H]2CCC[C@H]2C(=O)O)cc1	84020463	PXCUWMPJAMCYFL-VXGBXAGGSA-N	230.267	2.223	30	40	BEEB	
Cn1ccc(NCC(C)(C)CCC#N)n1	89761655	KUBPEEOMPWASEK-UHFFFAOYSA-N	206.293	2.162	30	40	BEEB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCOCC1)C2	100834787	BZGLHVPNFHBBSX-SWLSCSKDSA-N	249.354	2.228	30	40	BEEB	
Cc1ccc(/N=C/N(C)C)c2nsnc12	103541893	GALHYJFMIBFGJA-IZZDOVSWSA-N	220.301	2.221	30	40	BEEB	
C[Si](C)(C)C#Cc1cccc(CO)c1	203815891	UZZXLCBJBRCJMC-UHFFFAOYSA-N	204.345	2.408	30	40	BEEB	
CC[C@@H](C)Sc1nc(C)c(C#N)c(N)n1	225890859	NBXWHXLFGFZYSD-ZCFIWIBFSA-N	222.317	2.130	30	40	BEEB	
NN=C(C(=O)c1ccccc1)c1ccccc1	242437499	CDQPGWNBSOSEMZ-UHFFFAOYSA-N	224.263	2.232	30	40	BEEB	
CC(C)(C)OC(=O)N1CC2(CCC2)C[C@@H]1C=O	1535543825	VUZPMRWMURVFQG-SNVBAGLBSA-N	239.315	2.365	30	40	BEEB	
C=CCNc1ncnc2sc(SC)nc12	1579877	LXXNTYGWFSTRKW-UHFFFAOYSA-N	238.341	2.406	30	40	BEEB	
C=C(C)C(CCC)(C(=O)OCC)C(=O)OCC	1600395	NGUNJBWXFVBQND-UHFFFAOYSA-N	242.315	2.475	30	40	BEEB	
CCOP(=O)(OCC)[C@@H](C=O)CC	2440827	ONMKQITYYSLIOI-MRVPVSSYSA-N	208.194	2.230	30	40	BEEB	
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@H]1C=CC(=O)[C@]21C	5411761	DVCXNIHYLQWNNZ-XOKLOHAHSA-N	248.322	2.355	30	40	BEEB	
C#Cc1cccc(NC(=O)[C@@H](C)n2cccn2)c1	41637892	VUJUZBVTFIBEAE-LLVKDONJSA-N	239.278	2.064	30	40	BEEB	
C=C(C)CN(C[C@@H]1CCCO1)C[C@H]1CCCO1	47775006	VRGUYBHFEHRGRU-OKILXGFUSA-N	239.359	2.223	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@]1(C)c1ccc(C)s1	84324597	ZXSNFFZPGJDJMU-GXSJLCMTSA-N	226.297	2.234	30	40	BEEB	
Clc1ccccc1/C=N/c1nc[nH]n1	100390340	DTIGEYZYHKOAJM-VZUCSPMQSA-N	206.636	2.209	30	40	BEEB	
ON=Cc1ccc(Br)cc1F	252369924	DHBUKMPUUDCJTH-UHFFFAOYSA-N	218.025	2.396	30	40	BEEB	
CC[C@]1(C(=O)OC)O[C@H]1c1ccc(OC)cc1	507830	AFUHHWYCHGSWLV-AAEUAGOBSA-N	236.267	2.088	30	40	BEEB	
COC1=CC(=O)[C@H]2CC=C(C)C[C@@]2(C)C1=O	1600188	OKNMBZHNQLZKAQ-NOZJJQNGSA-N	220.268	2.031	30	40	BEEB	
N#C[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	11894249	SVQUEOLKGNUJEQ-QMMMGPOBSA-N	220.659	2.216	30	40	BEEB	
C/[N+]([O-])=C/c1ccc2ccc3cccnc3c2n1	16740331	IGSCELKEVSDGNT-MFOYZWKCSA-N	237.262	2.342	30	40	BEEB	
CC(C)(C#N)N1CCN(c2ccc(F)cc2)CC1	19935148	ZBTXYGIHYVXBBR-UHFFFAOYSA-N	247.317	2.250	30	40	BEEB	
Cn1nccc1/C=C/C(=O)c1ccccc1	31823848	SQLIMSPIUMFNKO-BQYQJAHWSA-N	212.252	2.316	30	40	BEEB	
CC[C@H]1S[C@@H](C)C/C(=N\NC(N)=S)[C@H]1C	33889271	UAUHIFSBKYNFHU-QDGNQJGSSA-N	245.417	2.116	30	40	BEEB	
OC/C=C\C(F)(C(F)(F)F)C(F)(F)F	36533734	LJGTZTYTTFGFAE-UPHRSURJSA-N	226.091	2.368	30	40	BEEB	
N#CCCN1CCC[C@H](N2CCCCCC2)C1	69655559	QYAXONHXFDJQNB-AWEZNQCLSA-N	235.375	2.240	30	40	BEEB	
CCCn1c(C#N)ccc1Cn1ccnc1	78404665	VRXUPDRDRPCLKQ-UHFFFAOYSA-N	214.272	2.015	30	40	BEEB	
CC[C@H](C#N)OC(=O)Cc1cccs1	95964552	QRRLNUYAMJXKDQ-MRVPVSSYSA-N	209.270	2.136	30	40	BEEB	
N#CC1CCN(C(=O)Nc2ccccc2)CC1	41118308	SQNRQMWJUAVFPO-UHFFFAOYSA-N	229.283	2.454	30	40	BEEB	
CN(C)[C@H](C#N)c1cc(F)c(F)c(F)c1	62720107	GJOKSFAWSOKRBB-SECBINFHSA-N	214.190	2.230	30	40	BEEB	
C=CCc1c(C)[nH]c2ccc(N)cc2c1=O	8738279	SYTGQMHQISNLSP-UHFFFAOYSA-N	214.268	2.147	30	40	BEEB	biogenic
C[C@H]1CN(Cc2ccc(C#N)cc2F)C[C@@H](C)O1	19441852	JJLGZPOWFIPZHS-PHIMTYICSA-N	248.301	2.307	30	40	BEEB	
N#CC1(NC(=O)c2cc(C3CC3)on2)CCCC1	84338732	SKTNLXBFVTXZAP-UHFFFAOYSA-N	245.282	2.118	30	40	BEEB	
O=S(=O)(CC1CCC1)/N=C(\O)C1=CCCC1	95438217	JWPGCXIKMGMDJK-UHFFFAOYSA-N	243.328	2.183	30	40	BEEB	
C[C@H]1CCCCN1c1ccccc1/C(N)=N/O	20075718	ZMRUAZCHUPKHMP-JTQLQIEISA-N	233.315	2.160	30	40	BEEB	
C[C@@H](CCc1ccccc1)NC(=O)C1(C#N)CC1	126292437	OAQWJPCSNZLMJL-LBPRGKRZSA-N	242.322	2.428	30	40	BEEB	
CCOc1ccc(COC[C@@H]2CO2)cc1	95096141	KWRCWVQVTLGSIZ-GFCCVEGCSA-N	208.257	2.001	30	40	BEEB	
CN(CCCCC=O)C(=O)OC(C)(C)C	714014861	IFKAFSIOTPTILM-UHFFFAOYSA-N	215.293	2.223	30	40	BEEB	
CC/C(=N/OCc1ccccc1)C(=O)O	4692506	XMAAOPAZUBODOG-BENRWUELSA-N	207.229	2.054	30	40	BEEB	
Nc1ccc(C/C(=N/O)c2ccc(N)cc2)cc1	4235346	JOYUGAMHTMOQCW-VKAVYKQESA-N	241.294	2.272	30	40	BEEB	
C=C[C@@H](CCC[C@H](C=C)OC(C)=O)OC(C)=O	1670404	IZZJPIDJHJEYFP-STQMWFEESA-N	240.299	2.392	30	40	BEEB	
COc1ccc(-c2nnc(SCC#N)o2)cc1	3531947	XSNNTYUOXBBSIC-UHFFFAOYSA-N	247.279	2.361	30	40	BEEB	
CCOc1ccc(/N=C2\CCCN2)cc1	5465266	ZPXDWKUUZGZYGV-UHFFFAOYSA-N	204.273	2.499	30	40	BEEB	
C[C@@H]1CN(Cc2ccc(C#N)cc2F)[C@H](C)CO1	35216167	YBLQRKRUMLXLKN-GHMZBOCLSA-N	248.301	2.307	30	40	BEEB	
N#Cc1ccc2cc(C(=O)O)sc2c1	39169139	PTCGELMNYHRYFV-UHFFFAOYSA-N	203.222	2.471	30	40	BEEB	
C=CCNc1ccc(Br)cn1	42388577	ONVUSVONUIOIKV-UHFFFAOYSA-N	213.078	2.442	30	40	BEEB	in-vitro
CN(C(=O)[C@@H]1C[C@H]1c1ccco1)C1(C#N)CCC1	49377634	XEOFPFGRTYTNGH-GHMZBOCLSA-N	244.294	2.288	30	40	BEEB	
N#Cc1cc(C#N)c(SC2CCCC2)nc1N	69370905	LHGPGXKDAPFKBZ-UHFFFAOYSA-N	244.323	2.442	30	40	BEEB	
N#Cc1cccnc1N1C[C@H]2CC=CC[C@H]2C1	95403294	AUHULGDVTBEKKV-BETUJISGSA-N	225.295	2.356	30	40	BEEB	
N#C[C@@H]1C[C@H]2COC[C@@H](C1)N2Cc1ccccc1	306640149	OZEALBBDQXKEKW-QDMKHBRRSA-N	242.322	2.190	30	40	BEEB	
O=C[C@]12CC=CC[C@H]1[C@@H]1CC=CC[C@@H]1O2	4722057	XNYGOEGATLFFOX-ZDEQEGDKSA-N	204.269	2.255	30	40	BEEB	
CN(Cc1cnn(C)c1)c1cccc(F)c1C#N	26227150	QEBXIZNBBPBQCX-UHFFFAOYSA-N	244.273	2.067	30	40	BEEB	
C=CCN/C(S)=N/N=C/c1cccc(OC)c1	6182413	PFVMTKPYKIZBBN-NTEUORMPSA-N	249.339	2.091	30	40	BEEB	
CC(C)/N=C1\SC[C@@](C)(/C=N/O)S1	17724820	APMJQTKCTQKPFR-OAWVDJNPSA-N	218.347	2.450	30	40	BEEB	
C[C@@H](CO)SCc1cccc(C#N)c1	79089991	QYKLXAQMYFWOKJ-VIFPVBQESA-N	207.298	2.172	30	40	BEEB	
COC(=O)[C@@]1(C)O[C@]1(C)c1ccc(F)cc1	85657819	XMMKLBBMJNMFOG-VXGBXAGGSA-N	224.231	2.003	30	40	BEEB	
CC(=O)N1CCC[C@H]1[C@H](C#N)c1ccccc1	75298338	SJKQOGSLYGQUES-KGLIPLIRSA-N	228.295	2.305	30	40	BEEB	
CCOC(=O)c1sc(C2CC2)c(C#N)c1N	225850100	SKFNCOZHFHDNKQ-UHFFFAOYSA-N	236.296	2.256	30	40	BEEB	
CC1=NOC(=O)/C1=C\c1ccc(C)s1	96193627	MMQFDEFWOYREEV-UITAMQMPSA-N	207.254	2.373	30	40	BEEB	
N#Cc1cnc(C(F)(F)F)nc1Cl	144228455	WABWBBDVKMOZAF-UHFFFAOYSA-N	207.542	2.020	30	40	BEEB	
C#CCNC(=O)CCCC1CCCCC1	40162173	PAMDFRHUFKRHCP-UHFFFAOYSA-N	207.317	2.486	30	40	BEEB	
C=CCNC(=S)Nc1cccc(F)c1	7558626	YFUMIMBNALZUBH-UHFFFAOYSA-N	210.277	2.298	30	40	BEEB	
CC(C)C(=O)[C@@H](C#N)c1nc2ccccc2[nH]1	8746671	RCMSBVGERUSHFV-SECBINFHSA-N	227.267	2.395	30	40	BEEB	
C#CCN(C)Cc1ccc2c(c1SC)OCO2	39123304	VLYFFWPGCYXARV-UHFFFAOYSA-N	249.335	2.202	30	40	BEEB	
CN/C(=N/CCC1CCC1)NCc1ccco1	97227552	OVRPUFRVHIPVNA-UHFFFAOYSA-N	235.331	2.135	30	40	BEEB	
N/N=C1\c2ccccc2-c2ccc(O)cc21	16921788	VSWHGAKTEAGPKF-FYWRMAATSA-N	210.236	2.084	30	40	BEEB	
CCOC(=O)[C@H]1CC(=O)C=C2CCCC[C@@H]21	5809871	LCKRWMLVLALMMD-RYUDHWBXSA-N	222.284	2.255	30	40	BEEB	
N#Cc1ccc(OC(=O)c2ccc(N)cc2)cc1	5799366	BPXCGADJRKZXEE-UHFFFAOYSA-N	238.246	2.360	30	40	BEEB	
CCOC(=O)c1ccc(N/C=C\C(C)=O)cc1	4823574	OKHRVOXXMHDKHK-HJWRWDBZSA-N	233.267	2.378	30	40	BEEB	
O=C1C=CC=C/C1=C/NNc1ccccc1	100487581	AWSLIWUMMSIZFW-KHPPLWFESA-N	212.252	2.182	30	40	BEEB	
N=C1C=CC(=NCc2ccc(N)cc2)C=C1	1677284	KUUJKGQZBVGDPE-UHFFFAOYSA-N	211.268	2.356	30	40	BEEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1NCc1ccccc1	100993733	JOGYSXHYVYBWNU-OHGCCRPMSA-N	230.311	2.405	30	40	BEEB	
N#C[C@H](N)c1ccccc1C(F)(F)F	20176287	XUHLZYIZPIEKDF-QMMMGPOBSA-N	200.163	2.229	30	40	BEEB	in-vitro
C=C(Br)CN(CCCCO)C1CC1	71921841	CZYLJETTYMITJR-UHFFFAOYSA-N	248.164	2.132	30	40	BEEB	
CC[C@H](Cc1ccc(C#N)cc1)C(=O)O	62711265	VUPWLPLOHSSXOH-LLVKDONJSA-N	203.241	2.212	30	40	BEEB	
CC[C@]1(C)C(=O)C=C2C(=COC(C)=C2C)[C@H]1O	36374794	LKLDCIAUKWMSCO-ZIAGYGMSSA-N	234.295	2.481	30	40	BEEB	biogenic,in-vitro
CC(C)C(=O)NCc1ccc(C#N)c(Cl)c1	252484767	GHBDBEWXFKJOOK-UHFFFAOYSA-N	236.702	2.484	30	40	BEEB	
CCCCC(N)=C1C(=O)CC(C)(C)CC1=O	100713820	RKZYVJWDCNQYBE-UHFFFAOYSA-N	223.316	2.348	30	40	BEEB	
Cc1cc(CNc2cccc(C#N)c2)no1	48429025	PWXLGPGUEWEXTQ-UHFFFAOYSA-N	213.240	2.467	30	40	BEEB	
N#Cc1c(-c2ccccc2Cl)noc1N	11851106	WNGDPVAQMSIKCG-UHFFFAOYSA-N	219.631	2.449	30	40	BEEB	
Oc1ccc2ccccc2c1/C=N/n1cncn1	6244013	VMGXUDGLVWNQOK-VIZOYTHASA-N	238.250	2.019	30	40	BEEB	
CN(C)/C=N/c1sc2c(c1C#N)CCC2	100627133	LMUYFGDTLHZRRW-NTUHNPAUSA-N	219.313	2.330	30	40	BEEB	
Cn1ccnc1S[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2	100965110	DFUCZRKSGBXJFI-LLFMJAOJSA-N	237.328	2.141	30	40	BEEB	
N/C(=N\O)c1ccc(Oc2cccc(N)c2)cc1	6045194	TVOAVSDBOCERBH-UHFFFAOYSA-N	243.266	2.156	30	40	BEEB	
C#CCN1CCCC[C@H]1c1cccnc1	61991202	KYMRYIRSWDUKBO-ZDUSSCGKSA-N	200.285	2.242	30	40	BEEB	biogenic
Cc1nn(CC2CCCCC2)c(N)c1C#N	32172602	BRUWVWPBGMRKHR-UHFFFAOYSA-N	218.304	2.226	30	40	BEEB	
Fc1cc(F)c(COC[C@H]2CO2)cc1F	95096186	FKWUCZCEERLORZ-ZETCQYMHSA-N	218.174	2.019	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@]2(C3CC3)O[C@H]2C1	252509936	YYUYEDFLOYZRLT-GXFFZTMASA-N	239.315	2.175	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1nccnc1C#N	596528444	ULVWQZCMZZTRRV-PHIMTYICSA-N	226.283	2.036	30	40	BEEB	
N=C(N)NN=C1CCC(c2ccccc2)CC1	7026811	ZTLVSWUQYPDLCJ-UHFFFAOYSA-N	230.315	2.183	30	40	BEEB	
CS/C(N)=N\N=C/c1ccc(Cl)cc1	17111367	KHROHJUJMJZLDF-SDQBBNPISA-N	227.720	2.352	30	40	BEEB	
C#CCNC(=O)Nc1ccccc1Cl	38342169	NWYZKPJAGXDLPS-UHFFFAOYSA-N	208.648	2.095	30	40	BEEB	in-vitro
Cc1ccc(NC(=O)NC[C@H](C)C#N)c(F)c1	75109157	VETDHRATOKITBR-SECBINFHSA-N	235.262	2.415	30	40	BEEB	
C[C@H](OC[C@H]1CO1)c1ccc(F)cc1F	95096369	BBYJAHIWKKSGPJ-CBAPKCEASA-N	214.211	2.441	30	40	BEEB	
O=C(/C(=C/O)c1ncc[nH]1)c1ccccc1	100564187	MCRUOLGRSWKOAC-NTMALXAHSA-N	214.224	2.192	30	40	BEEB	
O=C1c2ccccc2CC[C@H]1[n+]1ccccc1	4671204	YLFXKEWAYUQTEZ-CQSZACIVSA-N	224.283	2.344	30	40	BEEB	
C=CCNC(=O)[C@H](C)Oc1ccc(C)c(C)c1	8500007	TTZRCWPPPLYVIE-LBPRGKRZSA-N	233.311	2.373	30	40	BEEB	
C/C(CC(C)(C)c1ccccc1)=N\N=C(N)N	9660143	IUCBODLGSLKFNN-MHWRWJLKSA-N	232.331	2.004	30	40	BEEB	
C=CCn1nc(C)c2nc3ccccc3nc21	16266444	XZCMUBDYABUCSK-UHFFFAOYSA-N	224.267	2.474	30	40	BEEB	
C=CCN(C)/N=N/c1ccc(NC(N)=O)cc1	17858579	CWFCPHNIULBUAZ-CCEZHUSRSA-N	233.275	2.294	30	40	BEEB	
C#CCNC(=O)c1ccc(C(C)(C)C)cc1	22761442	YEBIHBBRGCARAW-UHFFFAOYSA-N	215.296	2.347	30	40	BEEB	
C#CCNC(=O)c1ccc(OC)c2ccccc12	32738167	FNBCXCMHCURHJF-UHFFFAOYSA-N	239.274	2.211	30	40	BEEB	
N#Cc1ccc(N2CCC[C@@H]2CO)cc1Cl	61847374	HZQUWYOVQSRLFL-LLVKDONJSA-N	236.702	2.173	30	40	BEEB	
COc1cc(F)c([C@@H](C)NCC#N)cc1OC	95985154	VHWGMMVGQJRCSZ-MRVPVSSYSA-N	238.262	2.017	30	40	BEEB	
C=CCC[C@H](C)N[C@H]1CCC[C@@]1(C)CO	97375035	BRRIMTBJBRJNGL-AVGNSLFASA-N	211.349	2.482	30	40	BEEB	
CCOC(=O)C[C@@](C)(C#N)c1ccccc1	114977806	IAYGTAIDMGEZSW-ZDUSSCGKSA-N	217.268	2.421	30	40	BEEB	in-vitro
COCCc1ccc(C#N)n1CC(C)C	226030337	YKSAZMINGQKAMF-UHFFFAOYSA-N	206.289	2.205	30	40	BEEB	
CCCc1[nH]ccc1C(=O)N[C@@H](CC)CC#N	421859498	FQCFPQHPSFZIQH-JTQLQIEISA-N	233.315	2.389	30	40	BEEB	
C[C@H]1CCCN(c2ccc(C#N)cn2)C1	12873295	NWVRLSKYIGPSMT-JTQLQIEISA-N	201.273	2.190	30	40	BEEB	
COc1cc2c(cc1OC)[C@H](C)N(CC#N)CC2	20111387	ONTMVYMTDJPKMR-JTQLQIEISA-N	246.310	2.146	30	40	BEEB	biogenic
N#CCCCN1CCCC[C@H]1Cn1cccn1	69952079	YUYBKQCXKFQKMD-ZDUSSCGKSA-N	232.331	2.041	30	40	BEEB	
Cn1cc(/C=C\C(=O)c2cccc(O)c2)cn1	71785181	JZLRXKQHFIGTIR-WAYWQWQTSA-N	228.251	2.022	30	40	BEEB	
CC(C)(C)OC(=O)Nc1cccc(CC#N)n1	95761852	CEKQJULIQOIEID-UHFFFAOYSA-N	233.271	2.495	30	40	BEEB	
N#Cc1cn(-c2cccc(Cl)c2)cn1	142596572	KIHLAIQWKMYOEW-UHFFFAOYSA-N	203.632	2.397	30	40	BEEB	
O=[N+]([O-])c1cc(C=NO)ccc1Cl	252370085	ONIQTTDQIOTCLD-UHFFFAOYSA-N	200.581	2.056	30	40	BEEB	
C/C(=N\Nc1cc(C)nc2ccccc12)C(=O)O	5024403	RRCSHTGXWHXLKJ-OQLLNIDSSA-N	243.266	2.416	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21	5663288	PLSSEPIRACGCBO-MJDBTJCESA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
C=C(C)CNC(=S)NN1[C@@H](C)CCC[C@H]1C	16608906	AVVFHUATSXCLIB-PHIMTYICSA-N	241.404	2.205	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Nc1ccc(C)cc1	20313103	QDMIVEUVPOCVPM-LLVKDONJSA-N	218.300	2.098	30	40	BEEB	
CO/C=C(\C(C)=O)C(=O)c1ccc(F)cc1	65336736	NHQUQWQXNRFMSB-YRNVUSSQSA-N	222.215	2.128	30	40	BEEB	
N#C[C@@H]1CN(c2ccc(F)c(Cl)c2)CC1=O	72206668	WBECRYODRBBNGG-SSDOTTSWSA-N	238.649	2.008	30	40	BEEB	
CCOC(=O)[C@H]1O[C@]1(C)c1ccccc1F	84324528	NRRBJOVIYKOYOP-ZYHUDNBSSA-N	224.231	2.003	30	40	BEEB	
N#CC1(C(=O)c2cccc(F)c2)CCOCC1	85395906	BEODUSZUKDTXTC-UHFFFAOYSA-N	233.242	2.329	30	40	BEEB	
C#CC[C@H](OC(=O)c1ccnn1C)C(C)(C)C	97165999	MBDYQPOMFVPNJH-NSHDSACASA-N	234.299	2.015	30	40	BEEB	
N#Cc1ccc([C]2CCc3cncn32)c(F)c1	1560406093	ONDDYNZHSXBJLZ-UHFFFAOYSA-N	226.234	2.268	30	40	BEEB	
C=CCSc1nc2ccsc2c(=O)n1C	3041309	NBFOZYPAUNYOHS-UHFFFAOYSA-N	238.337	2.273	30	40	BEEB	
C/C(=N\Nc1ccc(Cl)cc1)C(=O)O	4692497	BFRDBVHWNKDMOG-IZZDOVSWSA-N	212.636	2.212	30	40	BEEB	
CSCC1=C(O)C(=O)c2ccccc2C1=O	4972296	GOSNMUPEQJCVPR-UHFFFAOYSA-N	234.276	2.241	30	40	BEEB	
N/C(=N\O)c1ccccc1N1CCCCCC1	20075762	WYWONBUTHBCATL-UHFFFAOYSA-N	233.315	2.162	30	40	BEEB	
C#CCNC(=O)[C@H]1C[C@@H]1c1ccccc1Cl	83812609	MUECRYVEIBVEJW-MNOVXSKESA-N	233.698	2.193	30	40	BEEB	
C=CCCC(=O)Nc1ccc([N+](=O)[O-])c(C)n1	84028807	KSJGAHGZTWSEGU-UHFFFAOYSA-N	235.243	2.203	30	40	BEEB	
CCO[C@@H]1C[C@@H](N(C)CCC#N)C1(C)C	84800714	FZHNXAAUUOWXDR-GHMZBOCLSA-N	210.321	2.035	30	40	BEEB	
C#Cc1cn2ccnc2c(-c2ccccc2)n1	1083818354	HMLLCSGHJQUHSS-UHFFFAOYSA-N	219.247	2.378	30	40	BEEB	
COc1ccc(-c2cc(C#N)on2)c(OC)c1	376560	FSHITSMFUOIHOU-UHFFFAOYSA-N	230.223	2.230	30	40	BEEB	
CC(=O)c1cc(C)c(C)cc1OCC#N	6456235	WDSVXCZNJUVAFF-UHFFFAOYSA-N	203.241	2.408	30	40	BEEB	
COc1ccc2c(c1)c(C#N)c(C)n2C	3160924	BKMKLRANIJNLPK-UHFFFAOYSA-N	200.241	2.367	30	40	BEEB	
Cc1csc([C@@H](C#N)C(=O)c2ccncc2)n1	2444318	IYNXXGFYAYCLRB-JTQLQIEISA-N	243.291	2.337	30	40	BEEB	
C=C(Cl)CN1C(=O)N[C@](CC)(C(C)C)C1=O	78989734	LPBOFJJFJWGNJA-LLVKDONJSA-N	244.722	2.096	30	40	BEEB	
C#CCNC(=O)NC[C@H](C)Sc1ccccc1	96431330	LXHKUWHFQWWOEV-NSHDSACASA-N	248.351	2.100	30	40	BEEB	
CC1(C)CCC(CC(=O)NCC#N)CC1	95433613	WVLBDCDPKXYMBE-UHFFFAOYSA-N	208.305	2.233	30	40	BEEB	
CC(=O)C(=CN(C(C)C)C(C)C)C(C)=O	4267341	LGODPWILMSBIFM-UHFFFAOYSA-N	211.305	2.167	30	40	BEEB	biogenic
COC(=O)[C@]1(C)O[C@]1(C)c1cccc(F)c1	85657840	DXLGMAWJMMNPNL-NEPJUHHUSA-N	224.231	2.003	30	40	BEEB	
C=CCNC(=O)c1cc2cc(C)ccc2oc1=O	226036047	QMFIWCMNPYGJGM-UHFFFAOYSA-N	243.262	2.017	30	40	BEEB	
Cc1occc1C(=O)OCC1(CC#N)CC1	96442770	UZPQISCCCSSCIH-UHFFFAOYSA-N	219.240	2.439	30	40	BEEB	
CSc1ccc(OC[C@@H]2CO2)cc1C	5217105	OHQZQAJIFSIWJT-SNVBAGLBSA-N	210.298	2.495	30	40	BEEB	
C=CCN(CC=C)CCN1CCCCC1	19365088	YQSSWNANODPRPB-UHFFFAOYSA-N	208.349	2.146	30	40	BEEB	
Oc1cccc(/C=N/N=C\c2ccco2)c1	12495473	RXNRJMHRNSJVSW-MGDWIPCISA-N	214.224	2.438	30	40	BEEB	
C[N+]1(CC(=O)c2ccccc2)CCCCC1	1724612	JKKDUBRLBIPSFH-UHFFFAOYSA-N	218.320	2.500	30	40	BEEB	
O=C(ONC1=NCCCCC1)c1ccccc1	2684567	SNEJLYBABBKNLV-UHFFFAOYSA-N	232.283	2.321	30	40	BEEB	
C[C@H](CC#N)Nc1cccc(F)c1C#N	37871490	WUTPAMYROXAKKD-MRVPVSSYSA-N	203.220	2.411	30	40	BEEB	
CC(C)C[C@H](C#N)NC(=O)Cc1ccc(F)cc1	57536882	IKIIARBFNAFSGC-CYBMUJFWSA-N	248.301	2.423	30	40	BEEB	
C=CCN(CC=C)C(=O)[C@H]1Cc2ccccc2O1	69415170	CLGYTDHAVKOZEF-CQSZACIVSA-N	243.306	2.191	30	40	BEEB	
COC[C@H](C)Nc1c(F)cc(C#N)cc1F	75094665	DOSHHCYOWKNROX-ZETCQYMHSA-N	226.226	2.283	30	40	BEEB	
CC/N=C(/NCc1ncccc1C)N[C@@H](C)CC	78971256	XECDQBCBSMHGBG-LBPRGKRZSA-N	248.374	2.244	30	40	BEEB	
CCc1ccccc1C/N=C(/N)NC(C)(C)C	84204881	FKWVOGLFWXEQAP-UHFFFAOYSA-N	233.359	2.452	30	40	BEEB	
C#CCN1CCC(Nc2ccc(C)nc2C)CC1	94664512	DCJZWFZYSPBOCT-UHFFFAOYSA-N	243.354	2.208	30	40	BEEB	
C#CC[C@H](OC(=O)c1cc(C#N)cn1C)C(C)C	95409376	DUDFSAAYNDLPBX-ZDUSSCGKSA-N	244.294	2.101	30	40	BEEB	
C=CC[C@@H](CC)NC(=O)N[C@@H]1CCSC1	253427176	WWJXEMDDZSVSFJ-NXEZZACHSA-N	228.361	2.146	30	40	BEEB	
O/N=C(\Cl)c1ccc2nccnc2c1	514252399	BFWWQDJKTZJVEZ-LCYFTJDESA-N	207.620	2.004	30	40	BEEB	
CN(C)/C=C/C(=O)c1ccc(-n2ccnc2)cc1	1402335	FXWWXRGTJRQUCF-VQHVLOKHSA-N	241.294	2.130	30	40	BEEB	
N#Cc1cccc(NC(=O)c2ccoc2)c1	15518815	FCPPMIRURXPMQH-UHFFFAOYSA-N	212.208	2.404	30	40	BEEB	
O=C(O)/C=C\C(F)(F)C(F)(F)C(F)(F)F	16159095	KRBNWYYINLFKND-UPHRSURJSA-N	240.074	2.460	30	40	BEEB	
N#Cc1ccc(NC(=O)N2CCCC2)cc1	32779368	UTCNYZNBMXNPTB-UHFFFAOYSA-N	215.256	2.186	30	40	BEEB	
O=CCSc1ccc(C(F)(F)F)cn1	43803934	GDMJEOBLBSPIFC-UHFFFAOYSA-N	221.203	2.391	30	40	BEEB	
CC(C)(C#N)NC(=O)Cc1ccc2c(c1)CCC2	80000185	QZQDUMSWXQHNAA-UHFFFAOYSA-N	242.322	2.136	30	40	BEEB	
C=CCNc1ncnc2ccc([N+](=O)[O-])cc12	81589809	WSIRYEASIPXSPT-UHFFFAOYSA-N	230.227	2.136	30	40	BEEB	
N#Cc1ccccc1OCCC1OCCCO1	89064030	VRDCMCZFYYYZMC-UHFFFAOYSA-N	233.267	2.090	30	40	BEEB	
COc1cccc(/C=C2\C(=O)ON=C2C)c1OC	96193659	UGKLZCLDGBLODH-YFHOEESVSA-N	247.250	2.020	30	40	BEEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N1CCCCC1	100950425	IKOLZDMZXSLSMC-LQUJWGGKSA-N	208.305	2.101	30	40	BEEB	
CC1=C(C)[C@]2(C)[C@@]3(C)O[C@]3(C)[C@]2(C)C1=O	103900836	LNOMNTVPMSFBPH-UMSGYPCISA-N	206.285	2.479	30	40	BEEB	
NC(=O)C1=C(c2ccccc2)c2ccccc2C1=O	17343	NFMADGYJLRYPSL-UHFFFAOYSA-N	249.269	2.170	30	40	BEEB	
CN1CCC(C#N)(c2ccccc2)CC1	1428347	ZLFQTZYFXYOGLS-UHFFFAOYSA-N	200.285	2.174	30	40	BEEB	
C=CCNC(=S)NCc1ccc(Cl)cc1	5600989	LGNTZIPOYLKEMB-UHFFFAOYSA-N	240.759	2.490	30	40	BEEB	
C(#Cc1ccccc1)Cn1nc2ccccc2n1	5601004	SPNNGRIHRSDNSB-UHFFFAOYSA-N	233.274	2.483	30	40	BEEB	
NC(=S)N/N=C\c1cccc2ccccc12	20164033	LPGXRPAESUOQHF-ZSOIEALJSA-N	229.308	2.007	30	40	BEEB	
N#C[C@@H](C=O)c1ccc(Br)cc1	22126395	VOLNNEMGSUOGGO-QMMMGPOBSA-N	224.057	2.255	30	40	BEEB	
CC(C)(C)OC(=O)Nc1snc(O)c1C#N	45028258	VGWGEHDKRQPAJJ-UHFFFAOYSA-N	241.272	2.067	30	40	BEEB	
C[C@H](C#N)CN(C)C(=O)/C=C/c1ccsc1	58290150	AJKFXKUADSOEQU-HMDXOVGESA-N	234.324	2.379	30	40	BEEB	
C/N=C(/N)N(C)Cc1ccc(C(F)(F)F)cc1	73775150	FOHBFVPGGNBYMX-UHFFFAOYSA-N	245.248	2.082	30	40	BEEB	
N#Cc1ccc(-c2nc(C(=O)O)cs2)cc1	83357217	CRWHJXGOSWJZLM-UHFFFAOYSA-N	230.248	2.380	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@]1(C)C1CCCCC1	84324483	AZCAISVTMQYRRD-CMPLNLGQSA-N	212.289	2.287	30	40	BEEB	
N#Cc1c(Cl)cccc1CSCCN	95704904	AMFQAUHBYPURPY-UHFFFAOYSA-N	226.732	2.404	30	40	BEEB	
Cc1cc(C)c(C[C@H](C#N)C(=O)O)c(C)c1	585656361	ZNIIIOFIDRGUMG-LLVKDONJSA-N	217.268	2.379	30	40	BEEB	
C=CCNC(=O)/C=C/c1ccc(OC)cc1OC	1780389	UEWSNCMXMNYEFK-SOFGYWHQSA-N	247.294	2.019	30	40	BEEB	
O/N=C1\CCC=CCC[C@@H]1n1ccnc1	18022298	HGPRTTSYEUREEL-SFSBHYDZSA-N	205.261	2.385	30	40	BEEB	
N#CCC(=O)c1ccc(Br)o1	19481556	RMAUXNHDKNKARN-UHFFFAOYSA-N	214.018	2.138	30	40	BEEB	
CCOC(=O)/C(C)=N/Nc1ccccc1OC	38886596	ULTVEHQEMFNIMQ-UKTHLTGXSA-N	236.271	2.046	30	40	BEEB	
CCC[C@H](C)S(=O)(=O)/N=C(\O)C1CCC1	95410952	KSKVNERPPUWNFU-QMMMGPOBSA-N	233.333	2.261	30	40	BEEB	
Cc1nc(C(=O)Nc2cccc(C#N)c2)co1	186826891	PPKPKTDIZRGFTB-UHFFFAOYSA-N	227.223	2.107	30	40	BEEB	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC=C(C)[C@@H]21	253389115	PLSSEPIRACGCBO-ZHZXCYKASA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
CCCNc1nn(-c2ccccc2C)nc1C#N	256047178	KXQCULYOAJKGCL-UHFFFAOYSA-N	241.298	2.269	30	40	BEEB	
Cc1ccc(-n2nc(C)c(C#N)c2N)cc1F	604941614	YTNJYLMZJLCROQ-UHFFFAOYSA-N	230.246	2.082	30	40	BEEB	
C[C@@H](Oc1cccc(F)c1)C(=O)/C=C\N(C)C	16360238	PEWAIFQTAZONMN-GQYWMQPJSA-N	237.274	2.237	30	40	BEEB	
N#Cc1cnc2ccc(Cl)cc2c1N	32500785	NTBHPXPOWLQGTE-UHFFFAOYSA-N	203.632	2.342	30	40	BEEB	in-vitro
C[C@@H]1CN([C@@H](C#N)c2ccccc2F)CCO1	41097111	LYJRBWDFMGIOQE-MFKMUULPSA-N	234.274	2.111	30	40	BEEB	
C#CCNC(=O)c1cc2ccccc2cc1OC	12952206	YOVBZXSLJRSPBE-UHFFFAOYSA-N	239.274	2.211	30	40	BEEB	
C=CCNC(=O)NCc1cccc(OC(C)C)c1	48844202	PQHCHGZONJZUAX-UHFFFAOYSA-N	248.326	2.459	30	40	BEEB	
C#CCNC(=O)c1oc2c(C)cccc2c1C	49084151	AJGZNQBLVOSALF-UHFFFAOYSA-N	227.263	2.413	30	40	BEEB	
C/C(=N\Nc1nc(C)cc(C)n1)c1ccccn1	4828912	BHIARNUWMUBMHJ-GZTJUZNOSA-N	241.298	2.325	30	40	BEEB	
N#CCSc1nncc(-c2cccs2)n1	8981303	MPFTXIIJPXDZNY-UHFFFAOYSA-N	234.309	2.216	30	40	BEEB	
CC(C)/N=C/c1cccc([N+](=O)[O-])c1O	36617536	OXGHPQAQGNVZIH-IZZDOVSWSA-N	208.217	2.128	30	40	BEEB	
C=CCN1C(=O)/C(=N\O)c2ccc(C)c(C)c21	46084769	XDMRBOIBUPVOKQ-KAMYIIQDSA-N	230.267	2.014	30	40	BEEB	
N#CCc1cc(Br)cc([N+](=O)[O-])c1	71624197	IEIQKZJDWXZNEO-UHFFFAOYSA-N	241.044	2.423	30	40	BEEB	
CCCN1C(=O)/C(=N\O)c2cccc(Cl)c21	46084713	AGHZGVMZAURRND-LCYFTJDESA-N	238.674	2.275	30	40	BEEB	
N#Cc1ccc(CN(CCO)c2ccccc2)o1	191970499	YIAPNGBPPVLCPW-UHFFFAOYSA-N	242.278	2.150	30	40	BEEB	
CCN/C(S)=N/N=C\c1ccccc1F	5214006	LRMJBQSONUVBPR-QPEQYQDCSA-N	225.292	2.055	30	40	BEEB	
N#CCc1ccc(NC(=S)NC2CC2)cc1	18145523	SUHBTTQLCLDRFI-UHFFFAOYSA-N	231.324	2.201	30	40	BEEB	
COc1ccccc1-c1cc(C#N)on1	376556	UOOUGRIYOWYDDH-UHFFFAOYSA-N	200.197	2.222	30	40	BEEB	
C(=N/n1cnc2ccccc21)\c1cccnc1	531534	FIDLZYUHCSHMPR-CXUHLZMHSA-N	222.251	2.314	30	40	BEEB	
Cn1cc(C(=O)/C=C/c2ccccc2)cn1	49151442	XQCFPUOUXMRSKX-BQYQJAHWSA-N	212.252	2.316	30	40	BEEB	
C#CCN1CCC[C@]2(CCOC(C)(C)C2)C1	61999348	ORIYYODJNDTELE-CQSZACIVSA-N	221.344	2.291	30	40	BEEB	biogenic
C#CCNc1ncc(C(F)(F)F)cc1F	66309315	YKHNOHZPZFEPSO-UHFFFAOYSA-N	218.153	2.285	30	40	BEEB	
C#CCN[C@H](c1ncccc1C)C(C)C	96424402	LDJRBLHXUNLBCW-LBPRGKRZSA-N	202.301	2.310	30	40	BEEB	
CCCCCCCCNC(=S)NN(C)C	100980400	QQTLIXFPWIWFGN-UHFFFAOYSA-N	231.409	2.288	30	40	BEEB	
CC1(C)OB(c2ccncc2C2CC2)OC1(C)C	198023854	HDIVTFGVSSZAQK-UHFFFAOYSA-N	245.131	2.258	30	40	BEEB	
O=[N+]([O-])c1cccnc1N/N=C/c1ccoc1	409094227	CGMZEXXBWUPSBG-WUXMJOGZSA-N	232.199	2.029	30	40	BEEB	
ClC(=C\c1ccccc1)/C=N/n1cnnc1	135912	DQFZMCBEFYMOEH-UGXGCEEVSA-N	232.674	2.392	30	40	BEEB	
C[C@@H]1C[C@H](NC(=O)CC#N)CC(C)(C)C1	143838	DOQDNMZNLGZKFI-ZJUUUORDSA-N	208.305	2.231	30	40	BEEB	
COc1ccc(C(=O)/C=C/[n+]2ccccc2)cc1	4276979	KYTWNPGECSILFI-FMIVXFBMSA-N	240.282	2.336	30	40	BEEB	
O=C(O)c1cccc(C#CC2(O)CCCCC2)c1	4299334	AMAIBZFFHTURTF-UHFFFAOYSA-N	244.290	2.432	30	40	BEEB	
Cc1cccc(NC(=O)C[n+]2cccc(C)c2)c1	4967401	JZKVNBRLAAMKTA-UHFFFAOYSA-O	241.314	2.230	30	40	BEEB	
N=C(N/N=C\c1ccccc1F)c1ccccn1	5338234	ZWYBOKCXLKJDSA-MFOYZWKCSA-N	242.257	2.170	30	40	BEEB	
CC1(C)Cc2ccccc2C(/C(C#N)=N/O)=N1	13120314	LZNCTSCENCWVDB-LFIBNONCSA-N	227.267	2.164	30	40	BEEB	
N#Cc1ccc(NCCc2ccc(O)cc2)nc1	42340839	XIZJGTOGNHOPBN-UHFFFAOYSA-N	239.278	2.313	30	40	BEEB	
COc1c(F)cc(F)cc1CCC=O	95704549	YAPDZTJEVBNYHZ-UHFFFAOYSA-N	200.184	2.105	30	40	BEEB	
O=[N+]([O-])c1ccc(N/N=C/c2cccs2)nc1	4419301	KADCRKYYXFROPI-KPKJPENVSA-N	248.267	2.497	30	40	BEEB	
C/C(=N\NC(=S)NC(C)C)c1cccs1	5754801	WOVLMIJJNMSHRL-XYOKQWHBSA-N	241.385	2.345	30	40	BEEB	
N#C[C@@H](Cc1ccc(Cl)cc1)C(=O)O	19730235	LGWFQRXQEDZFHW-MRVPVSSYSA-N	209.632	2.107	30	40	BEEB	
COc1ccc(C2=NO[C@H](CC#N)C2)cc1	34929235	TUEHDDVEHOZPJV-LLVKDONJSA-N	216.240	2.102	30	40	BEEB	
CN(C)c1oc(Cc2ccccc2)nc1C#N	39841636	XLMZYXIPYKXSEO-UHFFFAOYSA-N	227.267	2.203	30	40	BEEB	
O/N=C/c1ccc(OCC(F)F)cc1	72209480	LXDPMBJVLKKZER-LFYBBSHMSA-N	201.172	2.139	30	40	BEEB	
COC(=O)[C@@]1(C)O[C@@]1(C)c1ccc(F)cc1	85657817	XMMKLBBMJNMFOG-NWDGAFQWSA-N	224.231	2.003	30	40	BEEB	
COc1cc(F)c([C@H](C)NCC#N)cc1OC	95985153	VHWGMMVGQJRCSZ-QMMMGPOBSA-N	238.262	2.017	30	40	BEEB	
C=CCO[C@H]1C[C@H]2C[C@@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12	101015748	FBOXKELXQKWVGV-DDPKUIBDSA-N	206.285	2.001	30	40	BEEB	
Cc1c(C(=O)O)oc2c1/C(=N/O)CC(C)(C)C2	101473168	PAZUVWJISNOXFV-NTUHNPAUSA-N	237.255	2.437	30	40	BEEB	
O=C(O)Cc1ccc(/N=C/c2ccncc2)cc1	101814318	WKYJDUAGISFZET-MHWRWJLKSA-N	240.262	2.459	30	40	BEEB	
Cc1c(C#N)c(Cl)nc(Cl)c1[N+](=O)[O-]	206676423	LEQNSZATYRXGMX-UHFFFAOYSA-N	232.026	2.477	30	40	BEEB	
Cc1ccc(CN=C(N(C)C)N(C)C)s1	252497041	PXVMBWPJZZCHCD-UHFFFAOYSA-N	225.361	2.036	30	40	BEEB	
CCn1cccc1/C=C1\S/C(=N\C)N(C)C1=O	408934518	LTMIAAOXQSWOJB-OCACNAFOSA-N	249.339	2.040	30	40	BEEB	
CC1=C2C(=O)C[C@@H](C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1	4074116	NBGLHQUCXXCSLL-PREJHDKISA-N	248.322	2.500	30	40	BEEB	biogenic
CN1CCC[C@@H](C(=O)[C@@H](C#N)c2ccccc2)C1	4355868	CGUOZPJVGCSZKU-KGLIPLIRSA-N	242.322	2.205	30	40	BEEB	
O=C1/C(=C/c2ccncc2)Oc2cc(O)ccc21	5187051	MJUFOAKHQUTODI-QPEQYQDCSA-N	239.230	2.403	30	40	BEEB	
C/[N+]([O-])=C/c1c(O)ccc2ccccc12	16941380	CQSLPDYJHKPRPK-JYRVWZFOSA-N	201.225	2.104	30	40	BEEB	
O=[N+]([O-])c1ccc(O)c(/N=C\c2ccccn2)c1	17425245	OXDZBSPFBVPRHP-ZSOIEALJSA-N	243.222	2.446	30	40	BEEB	
Cc1ccc(CNc2ocnc2C#N)cc1	26841784	YINAIJPNEAKTOL-UHFFFAOYSA-N	213.240	2.467	30	40	BEEB	
C[C@@H](O)CNc1ccc(Cl)cc1C#N	52857006	FQGNPIJRPJSGCQ-SSDOTTSWSA-N	210.664	2.004	30	40	BEEB	
CC[C@@]1(c2ccccc2)O[C@]1(C)C(=O)OC	59442423	GLUXPXDMIYJSCD-OLZOCXBDSA-N	220.268	2.254	30	40	BEEB	
COc1cc(C(=O)N(C)[C@H](C)CC#N)ccc1C	63094133	SSHHFNHYKUMMLW-LLVKDONJSA-N	246.310	2.378	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@@H]([C@H]2CO2)C1	71255360	YIKGDITZMFUCDL-NXEZZACHSA-N	227.304	2.032	30	40	BEEB	
C=C(C)COC(=O)c1ccc2c(c1)COCO2	95411667	DGHHAASYJOJURP-UHFFFAOYSA-N	234.251	2.286	30	40	BEEB	
CCc1c(C=O)cc(C#N)n1-c1cccnc1	225304172	VHUUEARLDZFEGP-UHFFFAOYSA-N	225.251	2.119	30	40	BEEB	
Cc1cc(C)c(B2OC(C)(C)C(C)(C)O2)c(C)n1	299738085	FPAAOFNIKVNTFK-UHFFFAOYSA-N	247.147	2.306	30	40	BEEB	
C=CCOc1c(CC=C)cc(CO)cc1OC	409115301	INIJLUNTKLYYDI-UHFFFAOYSA-N	234.295	2.481	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@@]1(CC)c1ccccc1	32137488	FPLHOCCHNRXFEZ-AAEUAGOBSA-N	220.268	2.254	30	40	BEEB	
Cc1nc(C#N)c(NC[C@H](C)N2CCCCC2)o1	72238465	DOFOTGHZURCLRW-JTQLQIEISA-N	248.330	2.141	30	40	BEEB	
COC(=O)[C@@]1(C)O[C@@]1(C)c1cccc(F)c1	85657834	DXLGMAWJMMNPNL-NWDGAFQWSA-N	224.231	2.003	30	40	BEEB	
COc1cc(OC)cc([C@@H]2C[C@@H]2C=O)c1	96530122	SMGJOWIFIMFXRK-SKDRFNHKSA-N	206.241	2.006	30	40	BEEB	
NC(=S)c1ccccc1/N=C/c1ccc[nH]1	104199367	XAEMRNHZVXEXEL-OVCLIPMQSA-N	229.308	2.400	30	40	BEEB	
N#CCCN(CCC#N)C[C@H]1CC=CCC1	152825093	RQNRROKCTFGWNO-ZDUSSCGKSA-N	217.316	2.472	30	40	BEEB	
c1ccc(CN2CCC[C@H]2[C@@H]2CO2)cc1	217532607	HFUJCVASVOYEHA-STQMWFEESA-N	203.285	2.050	30	40	BEEB	
N#Cc1ccc([C@H]2CCCO2)[nH]c1=S	256055171	ZNZABCLDXISWHH-SECBINFHSA-N	206.270	2.467	30	40	BEEB	
N#Cc1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1	90851	ZHVFWULFBNJVQA-AWEZNQCLSA-N	249.273	2.412	30	40	BEEB	
C[C@@H]1CN(Cc2ccc(C#N)cc2F)C[C@@H](C)O1	19441850	JJLGZPOWFIPZHS-GHMZBOCLSA-N	248.301	2.307	30	40	BEEB	
C=C(C)CSc1nnc(N(C)C)s1	71888752	WAEDWTCJWIWFPH-UHFFFAOYSA-N	215.347	2.272	30	40	BEEB	
N#Cc1ccc2ncc(CNC3CCCC3)n2c1	95990049	XWUKEDCPNXSZKN-UHFFFAOYSA-N	240.310	2.238	30	40	BEEB	
CCCCc1nc(N)nc(CCC)c1C#N	223696794	MKXSRTYVUHCBGT-UHFFFAOYSA-N	218.304	2.226	30	40	BEEB	
CO[C@H]1C[C@H](Nc2cccnc2C#N)C1(C)C	300662512	YRFPBUMJCMKUNV-RYUDHWBXSA-N	231.299	2.179	30	40	BEEB	
C[C@@H]1CCCN(c2ccc(C#N)cn2)C1	12873288	NWVRLSKYIGPSMT-SNVBAGLBSA-N	201.273	2.190	30	40	BEEB	
C=CCN[C@H]1CCC[C@]1(CC=C)C(=O)OCC	13999965	DYOWEXSUOXNRBK-JSGCOSHPSA-N	237.343	2.440	30	40	BEEB	
CCOC(=O)/C=C\c1cccc(C#N)c1	17197602	KCHOZJMCISWKHW-SREVYHEPSA-N	201.225	2.135	30	40	BEEB	
C#CCOc1ccc(C(=S)N2CCCC2)cc1	33780382	YKUJHFMTHZRKOO-UHFFFAOYSA-N	245.347	2.470	30	40	BEEB	
CC(C)(C)OC(=O)N[C@@H]1C=CCC[C@@H]1C=O	72481763	DGLIAZJGZAMBMI-NXEZZACHSA-N	225.288	2.045	30	40	BEEB	
C/N=C(/N)N(C)Cc1ccc(C(C)(C)C)cc1	73753376	XFRHVTWWCHLVTK-UHFFFAOYSA-N	233.359	2.360	30	40	BEEB	
C=CCn1cc(CNC(=O)OC(C)(C)C)cn1	89662676	MSWKOOMFFWJQCJ-UHFFFAOYSA-N	237.303	2.094	30	40	BEEB	
CCN(CC#CCOC)c1cccc(F)c1	95441680	MYACWPLFHFWTDW-UHFFFAOYSA-N	221.275	2.302	30	40	BEEB	
C=CCOc1c(C[C@@H]2CO2)cccc1C[C@@H]1CO1	142666654	DGKRDMYSJQOARX-ZIAGYGMSSA-N	246.306	2.134	30	40	BEEB	
CCc1nn(Cc2ccccc2F)c(N)c1C#N	225840761	CJZACYJRTSKFKJ-UHFFFAOYSA-N	244.273	2.087	30	40	BEEB	
C=C[C@H]1[C@@H]2C=C(C)C[C@@]1(N)c1ccc(O)nc1C2	2060993675	IZGRHSRWTILCID-ZETOZRRWSA-N	242.322	2.266	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@H]1CCC(=O)[C@]21C	6488407	HPJYKMSFRBJOSW-MELAJVIPSA-N	248.322	2.500	30	40	BEEB	
N#Cc1ccc2c(c1)nnn2-c1ccccc1	482261	ISBXKGJTBVCAQS-UHFFFAOYSA-N	220.235	2.292	30	40	BEEB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/O)C/C2=N\O	100363357	IPZDCUXXBJKESD-NOPWYAPKSA-N	210.277	2.493	30	40	BEEB	
Cc1cc(C)cc(C(=O)N(CC#N)C2CC2)c1	58282616	BWFDIVUNKQBWRK-UHFFFAOYSA-N	228.295	2.432	30	40	BEEB	
COc1cc(Br)c(O)c(C#N)c1	115278211	NLWUBVIXTNMGIG-UHFFFAOYSA-N	228.045	2.035	30	40	BEEB	
C[C@@H]1CC(=O)C2=CN[C@@H]3CCCC[C@@H]3N=C2C1	227099535	SVHUWFBDDWBBCJ-WCQGTBRESA-N	232.327	2.225	30	40	BEEB	
COCCSc1ccc(C#N)cc1[N+](=O)[O-]	96436775	LXIPFCAKXFZUSH-UHFFFAOYSA-N	238.268	2.205	30	40	BEEB	
CC[C@](C)(O)C#Cc1cc(F)ccc1OC	95633640	UIRTUBWBAUDTRR-ZDUSSCGKSA-N	222.259	2.347	30	40	BEEB	
COc1cc2ccnc(/C=N/O)c2cc1OC	17108226	DCGGNJBTNMNRGN-VGOFMYFVSA-N	232.239	2.060	30	40	BEEB	
CCN(CC)c1ccc(/C=N/N(C)C)cc1	1761478	YUXALIRSFMBNJW-SDNWHVSQSA-N	219.332	2.428	30	40	BEEB	
C=CCNC(=O)[C@H](C)Nc1ccccc1OCC	20315414	NJTZIKFNXPLEEG-NSHDSACASA-N	248.326	2.188	30	40	BEEB	
O=S(=O)(/N=C/c1ccco1)c1cccs1	66277	RNILEJFLHHZRRB-JXMROGBWSA-N	241.293	2.149	30	40	BEEB	
Cn1cccc1C=C1C(=O)c2ccccc2C1=O	202479	HIULANYUUZLUCU-UHFFFAOYSA-N	237.258	2.488	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@@H]1[C@@H]1CCCc2ccccc21	4804188	QKQYCEZLTRQUSS-MGPQQGTHSA-N	246.306	2.437	30	40	BEEB	
O/N=C1\CCCCCC[C@@H]1n1cnnc1	5778342	ZXNXWGISWHMYPG-YWEFTTLKSA-N	208.265	2.004	30	40	BEEB	
N#CC1(C#N)[C@@H]2C=C[C@@H](CCC2)C1(C#N)C#N	12402978	FTIFOBUCPBKQCD-PHIMTYICSA-N	222.251	2.040	30	40	BEEB	
N#CC(C#N)/N=N/c1ccc([N+](=O)[O-])cc1	17862627	JGNLOOXOIBSOLU-OUKQBFOZSA-N	215.172	2.094	30	40	BEEB	in-vitro
N#Cc1ccc(Nc2ccc(N)cc2)nc1	19479118	PUCCCHCQUARNPS-UHFFFAOYSA-N	210.240	2.279	30	40	BEEB	
O=C1C([n+]2ccccc2)=C(O)c2ccccc21	33680722	YGYGDIGJJBFTFQ-UHFFFAOYSA-O	224.239	2.054	30	40	BEEB	
C=CCOc1ccc(C(C)=O)cc1[N+](=O)[O-]	34958465	MVTVRQSHIAYKNI-UHFFFAOYSA-N	221.212	2.362	30	40	BEEB	
C=C(Br)CNc1ncc(Cl)cn1	95963389	SXOTURKTCRWMBL-UHFFFAOYSA-N	248.511	2.451	30	40	BEEB	
C=CCO[C@@H]1C[C@H]2C[C@@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12	101015744	FBOXKELXQKWVGV-YNRVRDPVSA-N	206.285	2.001	30	40	BEEB	
FC1(F)OC(F)(F)C(F)(F)OC1(F)F	103569449	HMWAWZONWWOUGB-UHFFFAOYSA-N	232.026	2.404	30	40	BEEB	
Cc1cc([N+](=O)[O-])cc(C)c1/N=C\N(C)C	104077049	KJIAUVGPUYMXOQ-GHXNOFRVSA-N	221.260	2.433	30	40	BEEB	
C=CCNc1ccc(C(=O)NC(C)C)cc1N	225408904	DEVJOSULCQWVSC-UHFFFAOYSA-N	233.315	2.005	30	40	BEEB	
N#Cc1c(O)ncc(C=O)c1-c1ccccc1	4861727	AGLZRROCTXXWCI-UHFFFAOYSA-N	224.219	2.138	30	40	BEEB	
COCCOc1ccc(Cl)cc1C#N	52859819	HSFHZEQYEDVDKA-UHFFFAOYSA-N	211.648	2.237	30	40	BEEB	in-vitro
CN(N[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2)c1ccccc1	100988724	IVOVNBLLTFKAJN-LOGBGOPFSA-N	245.326	2.256	30	40	BEEB	
C#CCNc1ncnc2sc3c(c12)CCC3	8120373	MYDKXIXBTQLTRJ-UHFFFAOYSA-N	229.308	2.225	30	40	BEEB	
Cc1cnc(Br)c(C#N)c1C	39340760	QRVGFTAEEAYPLI-UHFFFAOYSA-N	211.062	2.333	30	40	BEEB	
COc1cccc([C@H](C)OC[C@@H]2CO2)c1	95096351	MWAOVGNRNHOBJD-JOYOIKCWSA-N	208.257	2.172	30	40	BEEB	
COc1ccccc1/C=N/NC(=S)SC	5527545	WLAGNXBJSRSAFG-YRNVUSSQSA-N	240.353	2.267	30	40	BEEB	
CCc1ccc(/C(=N/NC(N)=S)C2CC2)cc1	5599565	JUAXBUNPKHPHHJ-QINSGFPZSA-N	247.367	2.196	30	40	BEEB	
CC[C@@]1(C(=O)OC)O[C@H]1c1ccc(OC)cc1	507831	AFUHHWYCHGSWLV-WCQYABFASA-N	236.267	2.088	30	40	BEEB	
Cc1ccc(C)c(NC(=O)C[n+]2ccccc2)c1	4129535	LRKMRFGCDIDHQF-UHFFFAOYSA-O	241.314	2.230	30	40	BEEB	
N/N=C(\C(=O)c1ccccc1)c1ccccc1	4701119	CDQPGWNBSOSEMZ-SSZFMOIBSA-N	224.263	2.232	30	40	BEEB	
Cc1noc(C)c1/C=N/Nc1ccccn1	5637046	VLDGNTVZKJEMNM-NTUHNPAUSA-N	216.244	2.132	30	40	BEEB	
C[C@@H](O)CNc1ccc(C#N)c(C(F)(F)F)c1	67346299	ILGUTLZHILYFDZ-SSDOTTSWSA-N	244.216	2.370	30	40	BEEB	
N#CCN1CC[C@H](OCCCc2ccccc2)C1	79502703	DYHMTAHHALTINR-HNNXBMFYSA-N	244.338	2.234	30	40	BEEB	
C#CCCCOC(=O)c1ccc2c(c1)CCO2	83812489	MKVHMQMOQMILEA-UHFFFAOYSA-N	230.263	2.192	30	40	BEEB	
C=CCN1CCN(CC=C)[C@@H](CCC)C1	89950027	WOIOWEAZWCPXIP-ZDUSSCGKSA-N	208.349	2.145	30	40	BEEB	
CC(C)Cc1nn(CC(C)C)c(N)c1C#N	225834151	UEKVAVIRVIVQBR-UHFFFAOYSA-N	220.320	2.191	30	40	BEEB	
CN(C)c1oc(-c2ccccc2)nc1C#N	193767	YXOHQILNFAPXOO-UHFFFAOYSA-N	213.240	2.279	30	40	BEEB	
COc1ccc(C)cc1C(=O)C[n+]1ccccc1	1667169	WEHONCUTSZFDOD-UHFFFAOYSA-N	242.298	2.174	30	40	BEEB	
O=C(/C=N/O)CCCCCCN1CCCCC1	5018115	NSABKWZEWGAKRC-WYMLVPIESA-N	240.347	2.452	30	40	BEEB	
Cc1cc(Cl)c2[nH]cc(C#N)c(=O)c2c1	19507776	WJXXYWLVISAFSY-UHFFFAOYSA-N	218.643	2.362	30	40	BEEB	in-vitro
CN(CCC#N)C(=O)c1ccc(Cl)cc1F	19833783	PAYCYGIUEGTHGF-UHFFFAOYSA-N	240.665	2.465	30	40	BEEB	
C/N=C(/NCc1cc2ccccc2o1)NC1CC1	72270961	GFZDYHZLWSSIRQ-UHFFFAOYSA-N	243.310	2.260	30	40	BEEB	
C=C(C)CN(CC)[C@@H]1CCCN(C(C)C)C1=O	95975882	XTTWAULNELCPKK-CYBMUJFWSA-N	238.375	2.284	30	40	BEEB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NCCOC)C2	100261458	UZBBKEDBKKPTKK-SMDDNHRTSA-N	237.343	2.132	30	40	BEEB	
N/N=C1/c2ccccc2-c2ccc(O)cc21	104102088	VSWHGAKTEAGPKF-SQFISAMPSA-N	210.236	2.084	30	40	BEEB	
C[C@@H]1C=CC=C[C@@H]2C[C@@H]1C(C#N)(C#N)C2(C#N)C#N	104283967	DOCDVFWWPJEXAC-UPJWGTAASA-N	248.289	2.452	30	40	BEEB	
C[C@@H]1NOC(=O)[C@H]1/N=N\c1ccccc1Cl	104288015	CLSANRCUPZHXGH-YRKODCDWSA-N	239.662	2.242	30	40	BEEB	
N#CCn1nc(-c2ccccn2)c2c1CCCC2	606440294	MRINDWKJUOXAIH-UHFFFAOYSA-N	238.294	2.347	30	40	BEEB	
N#CCSc1nc(-c2ccccc2)cc(=O)[nH]1	5154858	LOXMFYYAURQRNF-UHFFFAOYSA-N	243.291	2.053	30	40	BEEB	
CC(C)CNC(=S)N/N=C/c1ccccc1	5452704	HNUVBDMWMOLFPE-NTEUORMPSA-N	235.356	2.141	30	40	BEEB	
Cc1nnc(N2CCCCCC2)c(C#N)c1C	24052490	BBHFEHQTMZBUQN-UHFFFAOYSA-N	230.315	2.346	30	40	BEEB	
CCCCN(CC=O)C(=O)OC(C)(C)C	38339186	XHDDELCEJOZZNR-UHFFFAOYSA-N	215.293	2.223	30	40	BEEB	
C[C@@H]1CC(C)(C)C[C@@](CO)(NCCCC#N)C1	80901802	LNHINPKYCKLPQK-OCCSQVGLSA-N	238.375	2.457	30	40	BEEB	
N#Cc1nc(Cl)c(Cl)nc1Cl	98181053	VSLWHOCGIKPSJC-UHFFFAOYSA-N	208.435	2.308	30	40	BEEB	
CCCc1c(C)nn(C(=O)CC#N)c1C	4060712	YGAQXLDERFNICJ-UHFFFAOYSA-N	205.261	2.006	30	40	BEEB	
COc1cccc(C(=O)/C=C/c2cnn(C)c2)c1	6828142	HWRGLEBRMVKSOB-VOTSOKGWSA-N	242.278	2.325	30	40	BEEB	
C[C@H]1C[C@@H](C)OP(=O)(OCCC#N)O1	17146889	RGMISCZPVYGRCB-SZIUVUDRSA-N	219.177	2.239	30	40	BEEB	
CC[C@@H]1S[C@@H](C)C/C(=N\NC(N)=S)[C@@H]1C	20581251	UAUHIFSBKYNFHU-IXAFEZHUSA-N	245.417	2.116	30	40	BEEB	
C[C@@H](NC[C@@H](C#N)CCC#N)c1ccccn1	23675592	QJQHNLFTAFKISJ-VXGBXAGGSA-N	228.299	2.176	30	40	BEEB	
C#CCNC(=O)N[C@@H](C)c1ccccc1Cl	26525139	RKLVDOHURFXVSB-VIFPVBQESA-N	236.702	2.333	30	40	BEEB	
N#Cc1cc([N+](=O)[O-])c(F)cc1Cl	34415161	OUJPFWISNRZAJD-UHFFFAOYSA-N	200.556	2.259	30	40	BEEB	
COc1ccc([C@@H](C#N)C(=O)C2CC2)cc1	36931021	HIPZLQCHABRJDF-GFCCVEGCSA-N	215.252	2.281	30	40	BEEB	
CCC[C@@]1(c2ccccc2)O[C@@H]1C(=O)OC	84324076	MMLHUQFNQPGRSM-YPMHNXCESA-N	220.268	2.254	30	40	BEEB	
CC(C)[C@@H](O)C#Cc1cc(F)c(F)c(F)c1	95632768	FWXYPWBFKAKEAT-NSHDSACASA-N	228.213	2.472	30	40	BEEB	
C=CCNC(=S)NC[C@H]1C[C@@H]2CC[C@@H]1C2	100950748	MNPXIXIXWYSIMM-GMTAPVOTSA-N	224.373	2.073	30	40	BEEB	
CC(C)CSCCn1cnc(C#N)c1C#N	126351780	RPGMYLLJUSMYAX-UHFFFAOYSA-N	234.328	2.016	30	40	BEEB	
C/C=C/C(=O)c1ccc(C(=O)OC)cc1	144910828	MYVSQIQSKHMDRB-ONEGZZNKSA-N	204.225	2.232	30	40	BEEB	
O=[N+]([O-])c1cc(Br)cc(/C=N\O)c1	216775609	XODOQHQHLTUUFV-WTKPLQERSA-N	245.032	2.165	30	40	BEEB	
CCOC(=O)[C@H]1O[C@H]1[C@@H]1CCCc2ccccc21	1697142	QKQYCEZLTRQUSS-RDBSUJKOSA-N	246.306	2.437	30	40	BEEB	
N#CCC(=O)c1c(F)c(F)c(F)c(F)c1F	2579791	LTFOZLMSIJFGKV-UHFFFAOYSA-N	235.111	2.478	30	40	BEEB	
Cc1cc(/C=N/O)ccc1N1CCCC1	4675414	ILVXLUMLVCZTCB-UKTHLTGXSA-N	204.273	2.403	30	40	BEEB	
CCc1nnc(S)n1/N=C/c1ccccc1	5410278	BADFNVAPKOZPRQ-XYOKQWHBSA-N	232.312	2.011	30	40	BEEB	
N#Cc1ccc(-c2cccc([N+](=O)[O-])c2)nc1O	41602813	DQUNFHQIOLIVRJ-UHFFFAOYSA-N	241.206	2.234	30	40	BEEB	
C#CCN1CCO[C@H](c2ccccc2Cl)C1	69520345	GGVRKRGTGRGNHT-ZDUSSCGKSA-N	235.714	2.347	30	40	BEEB	
C#CC[C@@H](OC(=O)c1cnn(C)c1)C(C)(C)C	97141461	LXYUFIHUTWGSII-LLVKDONJSA-N	234.299	2.015	30	40	BEEB	
C[C@@]12CC3CC(C(=O)NO)(C1)C[C@@](C)(C3)C2	100318082	HNCADPIUVJAZJR-FHQIDYJMSA-N	223.316	2.488	30	40	BEEB	
CC(=NC#N)N(C)Cc1ccc(Cl)nc1	256008417	WCXDHFDTOYPNIE-UHFFFAOYSA-N	222.679	2.066	30	40	BEEB	in-vitro
Cc1cccc(NC(=O)[C@@H](C#N)C(=O)C2CC2)c1	103503989	JNGCNWDQJNEXAY-LBPRGKRZSA-N	242.278	2.052	30	40	BEEB	
c1ccc2c(c1)CCC[C@H]2OC[C@H]1CO1	3389638	CXCMOHXVOQEOBF-DGCLKSJQSA-N	204.269	2.479	30	40	BEEB	in-vitro
N#C[C@H]1CCCN(Cc2ccccc2)C1	37245628	RNWAFQDLIHHQAP-CYBMUJFWSA-N	200.285	2.422	30	40	BEEB	in-vitro
Cc1cc(N2CCCCC2)ncc1C#N	72221146	YEHJKBONZXVCQO-UHFFFAOYSA-N	201.273	2.252	30	40	BEEB	
C/C(=N\N)c1cc(Cl)cc(Cl)c1O	152455	CASVZNKXIBRZOU-UUILKARUSA-N	219.071	2.382	30	40	BEEB	
CCC[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OC	4024575	GJKGEHSROKDRLN-KOLCDFICSA-N	210.273	2.111	30	40	BEEB	biogenic
CCOC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1c1ccco1	507949	RTSFZIIUQRGIAA-WCQYABFASA-N	248.278	2.462	30	40	BEEB	
C=C(Cl)CN[C@](C)(CCC)C(=O)OC	71910887	WUTZPIJUYWMCQH-SNVBAGLBSA-N	219.712	2.060	30	40	BEEB	
Cc1ccccc1Cn1nc(C)c(C#N)c1N	94728110	LMDXIHAHVAXWCY-UHFFFAOYSA-N	226.283	2.002	30	40	BEEB	
C=CCOc1cc(C=O)ccc1OCC	98063950	RJJOLRKMKVHFDD-UHFFFAOYSA-N	206.241	2.463	30	40	BEEB	
CCCn1nnnc1/N=C/c1ccc(C)cc1	100384231	WNBZGOYPQGFGDL-UKTHLTGXSA-N	229.287	2.142	30	40	BEEB	
O/N=C1\COC(C(F)(F)F)(C(F)(F)F)C1	100467961	HTRRXCXXRORWGE-DXNYSGJVSA-N	237.099	2.100	30	40	BEEB	
C[C@@H](O)C#CCN1C[C@]2(C)C[C@H]1CC(C)(C)C2	526010	SNUQBXRXMIXVHA-UMVBOHGHSA-N	235.371	2.271	30	40	BEEB	biogenic
C#C[C@@](F)(OC(F)(F)F)C(F)(F)F	2530907	HQPCTDDXVZWXGW-GSVOUGTGSA-N	210.048	2.384	30	40	BEEB	
C/C(=N/N(C)C)c1cc2ccccc2oc1=O	5369432	SDBPLAWQTUHPKO-ZROIWOOFSA-N	230.267	2.079	30	40	BEEB	
CC1(C)Cc2cccc(OCC#N)c2O1	19476956	GWULTBXUQWQJKQ-UHFFFAOYSA-N	203.241	2.302	30	40	BEEB	
C#CCOc1c(C(=O)OC)oc2ccccc12	96510806	YTVKUOGABZPNAS-UHFFFAOYSA-N	230.219	2.231	30	40	BEEB	
CC(C)CC(=O)[C@@H](C#N)C(=O)Nc1ccccc1	101996659	RCOQDRXJEXZQLS-GFCCVEGCSA-N	244.294	2.380	30	40	BEEB	
C=CCNC(=S)Nc1ccc2ncncc2c1	107678948	JMAGOBXBQKTRIJ-UHFFFAOYSA-N	244.323	2.102	30	40	BEEB	
CCc1nn(Cc2cccc(C)c2)c(N)c1C#N	127795152	LDXSYNBFFBJPPV-UHFFFAOYSA-N	240.310	2.256	30	40	BEEB	
C[C@@H](NC(=O)C1(C#N)CC1)c1ccc(F)cc1	156887487	PKPKSJFQYPRJDP-SECBINFHSA-N	232.258	2.307	30	40	BEEB	
CC/C(Cl)=N/OC(=O)Nc1cc(C)on1	8445349	BZUQYCMIDPTDIY-WDZFZDKYSA-N	231.639	2.494	30	40	BEEB	
CC[C@@H](N)CNc1c(C#N)cnc2ccccc12	104205996	XZJPNRBANBVPBI-LLVKDONJSA-N	240.310	2.256	30	40	BEEB	
COc1cccc([C@H]2C[C@H]2C=O)c1OC	75422315	SMKZTFUZGSWGSK-WPRPVWTQSA-N	206.241	2.006	30	40	BEEB	
COc1ccc(C(=O)N2CCC(C#N)CC2)cc1	32101665	PRSDPKMDBCATCO-UHFFFAOYSA-N	244.294	2.071	30	40	BEEB	
C=CCN(C)C(=O)NCCCc1ccc(O)cc1	195571321	ZHDAUIOMUHCPDN-UHFFFAOYSA-N	248.326	2.152	30	40	BEEB	
Cc1ccc(S(=O)(=O)OCC(C)(C)F)cc1	196941200	YRDFQJABFZKIBU-UHFFFAOYSA-N	246.303	2.448	30	40	BEEB	
Cc1ccc([C@H]2CNC[C@H]2C#N)c(Cl)c1	238547688	CUBLSXPEROIHSM-KOLCDFICSA-N	220.703	2.475	30	40	BEEB	
COC(=O)C#Cc1cc(C)c(C)cc1C	95633889	OPLYUKLLBWQUJH-UHFFFAOYSA-N	202.253	2.136	30	40	BEEB	
N#CCn1nc(C(F)(F)F)cc1C1CC1	12399037	QVBLXUZKOOSUIS-UHFFFAOYSA-N	215.178	2.303	30	40	BEEB	
C=CCN1CCN(c2ccc(F)cc2)CC1	40162232	NMCREZVJTPONHJ-UHFFFAOYSA-N	220.291	2.134	30	40	BEEB	
CC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O	14900	UXGCGDAMTXPIIJ-UHFFFAOYSA-N	233.223	2.156	30	40	BEEB	
CC1=CC(=O)C(N(C)c2ccccc2)=CC1=O	970818	YFIOSLHWHJASRR-UHFFFAOYSA-N	227.263	2.105	30	40	BEEB	
C#CCSc1nnc(-c2ccc(OC)cc2)o1	1803604	NPIUBZZUZQJJJE-UHFFFAOYSA-N	246.291	2.471	30	40	BEEB	
C=CCNC(=S)Nc1cccc(C)c1	2703256	UPUCUDIBNAWHBA-UHFFFAOYSA-N	206.314	2.467	30	40	BEEB	
N#CCCN(CCC#N)C(=O)c1ccc(F)cc1	3172944	FPMIMJGXUJBGOA-UHFFFAOYSA-N	245.257	2.095	30	40	BEEB	
C=CCNC(=O)Nc1ccc(Cl)cn1	4419277	FZSVPYUQWDKFLV-UHFFFAOYSA-N	211.652	2.043	30	40	BEEB	
Cc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)no1	36182679	GHHBANVFFHKWMM-WUXMJOGZSA-N	247.210	2.347	30	40	BEEB	
CC1(C)[C@@H]2CC=C(/C=N/n3cnnc3S)[C@H]1C2	36748334	JTACCLKAIXNVEY-FFQGENNSSA-N	248.355	2.393	30	40	BEEB	
Cc1ccccc1CNc1nccnc1C#N	54377464	FAZZRSYOHYTCDK-UHFFFAOYSA-N	224.267	2.269	30	40	BEEB	
N#CCN(C(=O)c1ccc(F)c(F)c1)C1CC1	57526744	DLNPZANGNWPOLO-UHFFFAOYSA-N	236.221	2.093	30	40	BEEB	
N/C(=N/C[C@@H]1CC=CCC1)N1CCCCC1	97001323	ZPXUFDABLHILHA-GFCCVEGCSA-N	221.348	2.143	30	40	BEEB	
N#Cc1cc(F)ccc1N1CCSCC1	98210066	WLVIDNJWSAMTSW-UHFFFAOYSA-N	222.288	2.251	30	40	BEEB	in-vitro
Cc1ccc(Cl)cc1C/N=C(\N)NC1CC1	191726662	MCFYVXUMJCPYOL-UHFFFAOYSA-N	237.734	2.215	30	40	BEEB	
Cc1ccccc1COc1noc(N)c1C#N	225849701	WDKMMCRRFPYXFN-UHFFFAOYSA-N	229.239	2.016	30	40	BEEB	
CCn1c(C#N)cc(N)c1N1CCC(C)CC1	225866412	YHMODVMETLPUNR-UHFFFAOYSA-N	232.331	2.198	30	40	BEEB	
N#Cc1ccc(F)c(O)c1Br	306712595	ZKJRQLZSYWKRCY-UHFFFAOYSA-N	216.009	2.165	30	40	BEEB	
C/C=C/C(=O)c1ccc(OC(C)=O)cc1	308807193	OYZKLJCJZLNFDM-ONEGZZNKSA-N	204.225	2.371	30	40	BEEB	
O=COCCC(F)(C(F)(F)F)C(F)(F)F	1083807065	XVFNJFBDEDFZRK-UHFFFAOYSA-N	242.090	2.382	30	40	BEEB	
CC(=O)/C(=N/O)c1ccc(Br)cc1	1793866	DYEXJLHTGYYWSF-LUAWRHEFSA-N	242.072	2.216	30	40	BEEB	
COC(=O)[C@H]1O[C@]1(C)c1cc(C)ccc1C	59442355	GJQNNRMMLVFUHC-DGCLKSJQSA-N	220.268	2.090	30	40	BEEB	
C#CCNC(=O)Nc1cc(C)ccc1C	72280552	JPXHVRIYPCLKLH-UHFFFAOYSA-N	202.257	2.058	30	40	BEEB	
COc1ccc(C(C)(C)C=O)cc1OC	41217197	SCOOQTYFSKAAKE-UHFFFAOYSA-N	208.257	2.180	30	40	BEEB	
N#Cc1cccc(-c2ccc(C(=O)O)nc2)c1	61863309	MDGPVPPPLLAGEU-UHFFFAOYSA-N	224.219	2.318	30	40	BEEB	
Cc1cc(COc2ccccc2C#N)no1	20253739	QAKLIFUWMUNJSQ-UHFFFAOYSA-N	214.224	2.434	30	40	BEEB	
CSc1nc(Cl)c(C#N)c(SC)n1	25696	CKEHROIIODXBQW-UHFFFAOYSA-N	231.733	2.445	30	40	BEEB	in-vitro
CC1=CC(=O)/C(=C/Nc2cccc(C)c2)C(=O)O1	100111678	IOIMHJGXAGDBNG-WQLSENKSSA-N	243.262	2.321	30	40	BEEB	
CCOC(=O)C[n+]1c(C)sc2ccccc21	1578651	OFNCHVZYKKRMSA-UHFFFAOYSA-N	236.316	2.060	30	40	BEEB	
C=C[C@@H](C)OC(=O)CC(=O)c1ccccc1	16929803	NGRKZOSJHLRNIY-SNVBAGLBSA-N	218.252	2.377	30	40	BEEB	
[N-]=[N+]=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16970564	ODBBWYHYSQHKHM-UHFFFAOYSA-N	209.121	2.445	30	40	BEEB	
C[C@@H](O)[C@@H]1CCCCN1Cc1ccc(C#N)cc1	69809618	GFSWFQKYQRKRQJ-DOMZBBRYSA-N	244.338	2.294	30	40	BEEB	
C#C[C@H](N)c1cccc(Br)c1	83945134	GPGWWLMNQYBHNV-VIFPVBQESA-N	210.074	2.082	30	40	BEEB	
C=C(C)Cn1nc(C)c([C@@H](C)C(=O)OC)c1C	92897168	RTTBZIFUOQNAQV-SECBINFHSA-N	236.315	2.353	30	40	BEEB	
C=CCCN[C@H](CO)c1cc(F)c(F)c(F)c1	96500910	QCGDIMBQOZIWCS-LLVKDONJSA-N	245.244	2.303	30	40	BEEB	
Cc1cc(=O)[nH]c(N/N=C2/CCCC[C@H]2C)n1	4876766	ARUSYOXABALNOD-CXDTUUPPSA-N	234.303	2.056	30	40	BEEB	
N#C[C@H](N)c1cc(Br)ccc1F	22165592	DLIDSWSMEQAQSA-QMMMGPOBSA-N	229.052	2.112	30	40	BEEB	
C#CCNC(=O)c1cccc2c(C)c(C)[nH]c12	24566727	JJOLGJOHADATGB-UHFFFAOYSA-N	226.279	2.148	30	40	BEEB	
COc1c(C)cc(CN(C)CC#N)cc1C	69491912	GMYLMYNENRJBQB-UHFFFAOYSA-N	218.300	2.267	30	40	BEEB	
C=C(C)CN1CCCC[C@H]1Cn1nc(C)nc1C	69600928	QYALVAYSCIHVRM-AWEZNQCLSA-N	248.374	2.326	30	40	BEEB	
COC(=O)[C@@]1(C)O[C@]1(C)c1ccccc1C	85657956	URWWIZGZESGJFM-CHWSQXEVSA-N	220.268	2.172	30	40	BEEB	
C=C(C)C(=O)c1cc(OC)cc(OC)c1	95916747	JFVHPHCCAMQSCJ-UHFFFAOYSA-N	206.241	2.463	30	40	BEEB	
N#Cc1ccc(N2C[C@H]3CCC[C@H]3C2)nc1	98019103	HRHQTCOUNLFSMM-TXEJJXNPSA-N	213.284	2.190	30	40	BEEB	
N#Cc1nc(C(F)(F)F)n2ccccc12	114880697	QKMGRTXWPSELFR-UHFFFAOYSA-N	211.146	2.225	30	40	BEEB	
Cc1ccc([S@](=O)CCC(C)(C)C#N)nc1	123425027	YERPAJZNRMBMOJ-INIZCTEOSA-N	236.340	2.438	30	40	BEEB	
CCOP(=O)(OCC)O[C@@H](C)C[C@@H]1CO1	1568637	DAGYWNCBDAUDOB-DTWKUNHWSA-N	238.220	2.362	30	40	BEEB	
CSC(=S)N(C)/N=C/c1cccc(C)n1	1729146	XSEYMRDWNQKMMU-YRNVUSSQSA-N	239.369	2.304	30	40	BEEB	
C=CCNC(=O)CNc1cccc2c1CCCC2	9363983	KARZFBPCRYNKKW-UHFFFAOYSA-N	244.338	2.280	30	40	BEEB	
C=CCNC(=O)[C@@H](CC)Oc1cccc(OC)c1	20459196	FBMKRGNXKIPUML-CYBMUJFWSA-N	249.310	2.155	30	40	BEEB	
CCc1nnc(/N=C(\O)CN(CC)CC)s1	21539680	SLLMKMZNYHLDDE-UHFFFAOYSA-N	242.348	2.030	30	40	BEEB	
CCC1(CNC(=O)c2cc(C#N)c[nH]2)CCC1	84070762	PSIAXXGBTGFDAG-UHFFFAOYSA-N	231.299	2.196	30	40	BEEB	
CC(C)(CC(=O)O)c1ccc(C#N)cc1	96316029	SRTBNQCQJHVOQQ-UHFFFAOYSA-N	203.241	2.311	30	40	BEEB	
C[C@@H]1CCC[C@@H](Cn2cnc(C#N)c2C#N)C1	97379967	ZNUIJDIRYVISGU-GHMZBOCLSA-N	228.299	2.453	30	40	BEEB	
C=CCNc1ccc(C(=O)OCCC)cc1N	225408689	NPNNEUCBAXKNPE-UHFFFAOYSA-N	234.299	2.434	30	40	BEEB	
O=C1C=CC(=O)c2c1cc1ccccc1c2O	1613555	WRNLLFFUMFNHNF-UHFFFAOYSA-N	224.215	2.481	30	40	BEEB	
C=CC[N+](C)([O-])c1ccc(C(=O)OC)cc1	1704830	GUSUPMYQXWVREV-UHFFFAOYSA-N	221.256	2.094	30	40	BEEB	
Cc1nn2c(C)c(C#N)nnc2c1-c1ccccc1	5678005	IIAKVSJPUBSTLR-UHFFFAOYSA-N	249.277	2.280	30	40	BEEB	
FC(F)(F)c1ccccc1OC[C@@H]1CO1	22171519	RKCRMVILALALDZ-ZETCQYMHSA-N	218.174	2.483	30	40	BEEB	in-vitro
Cc1ccccc1N1CCN(C(C)(C)C#N)CC1	31666678	BDDXAVLWFLRPDQ-UHFFFAOYSA-N	243.354	2.419	30	40	BEEB	
O=C[C@H]1CCCCN1Cc1ccccc1	54237274	WSXCNGIPPSYDTQ-CYBMUJFWSA-N	203.285	2.240	30	40	BEEB	in-vitro
N#CCCCCN1CCCC[C@H]1Cn1cccn1	71875305	FULADQYOPFTRDU-AWEZNQCLSA-N	246.358	2.431	30	40	BEEB	
C=CCN1CCC(NC2CCSCC2)CC1	89893978	JXYNOKRSHNSNBD-UHFFFAOYSA-N	240.416	2.122	30	40	BEEB	
Cc1nc(Cl)c(C#N)c(Cl)c1[N+](=O)[O-]	95094156	SXUYDRHHTIBUBE-UHFFFAOYSA-N	232.026	2.477	30	40	BEEB	
CCC[C@@H](C)OC(=O)c1c[nH]c(C#N)c1	191657420	SVRDARMLDAZZMR-MRVPVSSYSA-N	206.245	2.232	30	40	BEEB	
C[C@@H]1CCCCN1[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2	257345292	PHTSPGAVWDOLNO-ORFSKNLVSA-N	222.332	2.490	30	40	BEEB	
COc1ccc(OC)c(/C=C2\C(=O)ON=C2C)c1	15993890	RWNRTFRLCGZOLF-XFFZJAGNSA-N	247.250	2.020	30	40	BEEB	
CCOc1ccccc1COC[C@@H]1CO1	34592717	WIZIFMQDUQUBGI-LLVKDONJSA-N	208.257	2.001	30	40	BEEB	
CSc1ncnc(NCc2ccco2)c1C#N	41527602	JSVATXKZGNPWRY-UHFFFAOYSA-N	246.295	2.275	30	40	BEEB	
C#CCOc1c(CC=C)cc(CO)cc1OCC	409117040	WEUPADQCKSYZKD-UHFFFAOYSA-N	246.306	2.318	30	40	BEEB	
O=C1C(Cl)=C(Cl)C(=O)[C@@H]2CC=CC[C@@H]12	104190915	PLDBBYXWWYYNNQ-PHDIDXHHSA-N	231.078	2.410	30	40	BEEB	
CCOC(=O)c1ccc(N/C=C/C(C)=O)cc1	100336908	OKHRVOXXMHDKHK-CMDGGOBGSA-N	233.267	2.378	30	40	BEEB	
Cc1[nH]c(=S)c(C#N)c(C)c1CCC(=O)O	212465937	QHUIWCARIQEUNU-UHFFFAOYSA-N	236.296	2.250	30	40	BEEB	
Cc1cn2c(/C=N/O)c(Cl)nc2s1	208751603	BBDLZRJXZPXIFE-XNWCZRBMSA-N	215.665	2.166	30	40	BEEB	
CC[C@@H]1S[C@@H](C)C/C(=N/NC(N)=S)[C@@H]1C	4807626	UAUHIFSBKYNFHU-SLBJPFDDSA-N	245.417	2.116	30	40	BEEB	
Cc1ccccc1NN=C1C(=O)CCCC1=O	109715441	QJDQLTXUMBZAAU-UHFFFAOYSA-N	230.267	2.085	30	40	BEEB	
CC1(C)[C@@H]2CC=C(COC[C@@H]3CO3)[C@@H]1C2	100437764	RBGNHUKDHOJNTP-UTUOFQBUSA-N	208.301	2.394	30	40	BEEB	
O/N=C(\Cl)c1ccc(/C(Cl)=N\O)cc1	104082699	UFBYAIYUSCRMGC-NTLHZVPKSA-N	233.054	2.436	30	40	BEEB	
N#Cc1ccc(NCCCO)c(C(F)(F)F)c1	77902344	DGWJNTFGYQGPLC-UHFFFAOYSA-N	244.216	2.371	30	40	BEEB	
CN/N=C/c1cc2cc(OC)ccc2nc1Cl	3369598	LDHMEZHXLKPHGR-VIZOYTHASA-N	249.701	2.450	30	40	BEEB	
Cc1cn(CCCCCCO)cc1C#N	97022621	SOXUMNDJUGVFDX-UHFFFAOYSA-N	206.289	2.221	30	40	BEEB	
Cc1c(/C=C/C(=O)c2ccco2)cnn1C	6527493	QMPCSTHWXJLCBM-AATRIKPKSA-N	216.240	2.218	30	40	BEEB	
COc1ccc(CNc2ocnc2C#N)cc1	26841777	AGOUROYCYGKJFK-UHFFFAOYSA-N	229.239	2.167	30	40	BEEB	
C=C(Cl)CN1CCCC[C@H]1[C@H](O)CC	76325381	SEAKPTHNCAOOEA-WDEREUQCSA-N	217.740	2.364	30	40	BEEB	
C#C[C@]12C[C@@H]1CCN(C(=O)OC(C)(C)C)C2	1083813046	YREJLWBXJRIHPZ-GXFFZTMASA-N	221.300	2.267	30	40	BEEB	
C=CCNC(=S)N1CCc2ccccc2C1	5007375	GGZOMUAYACGOMN-UHFFFAOYSA-N	232.352	2.105	30	40	BEEB	
N#CCOc1ccc(F)cc1Br	11834451	VJLGYQZHNBBKEN-UHFFFAOYSA-N	230.036	2.491	30	40	BEEB	
CCO[C@@H](C)C(=O)Nc1ccc(CC#N)cc1	40093220	NQAMYLTXOHTIKM-JTQLQIEISA-N	232.283	2.116	30	40	BEEB	
COc1ccc(/C=C/C(=O)[C@]2(C)CO2)cc1	163743	JZHPLWCDDUICIM-LJLILKBBSA-N	218.252	2.066	30	40	BEEB	biogenic
Cc1cc(NC(=O)c2ccc(C#N)cc2)on1	4110309	GVXAIGQENUIKCO-UHFFFAOYSA-N	227.223	2.107	30	40	BEEB	
O/N=C/c1cccc2c(/C=N/O)cccc12	5553400	MZOOOXLLYPFEEU-FNCQTZNRSA-N	214.224	2.456	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C=CC(=O)C(=C)[C@H]3C[C@@H]12	5641298	LXMUZMFQJGRVFW-FMVNMVDZSA-N	244.290	2.196	30	40	BEEB	endogenous,in-man
C=CCNC(=S)N/N=C(\C)c1ccccc1C	7010967	PPTQGPPYZKJYOZ-RVDMUPIBSA-N	247.367	2.369	30	40	BEEB	
C[C@H]1C[C@@H](C)CN(c2ccc(C#N)cn2)C1	19436435	KVHDSAGEOQSTDD-PHIMTYICSA-N	215.300	2.436	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Nc1ccc(C)c(C)c1	20312803	LTRLPZRFSQIOSQ-GFCCVEGCSA-N	232.327	2.406	30	40	BEEB	
C#CCN(C(=O)c1ccncc1)C1CCCCC1	60163694	ZTMNDFSRPRQFQP-UHFFFAOYSA-N	242.322	2.490	30	40	BEEB	
COC(C)(C)c1noc(-c2cccc(C#N)c2)n1	85237665	JXFJNNKTBUXDDD-UHFFFAOYSA-N	243.266	2.490	30	40	BEEB	
C[C@@H]1OCC[C@@H]1Sc1ccc(C#N)cn1	95973764	VJBHOHZMRIHZQV-WPRPVWTQSA-N	220.297	2.223	30	40	BEEB	
C#CCC(C)(C)COC(=O)c1ccoc1	97235107	XHGFKLQCYCZHDA-UHFFFAOYSA-N	206.241	2.486	30	40	BEEB	
CCN(CC)c1ccc(/C=N/c2nnc[nH]2)cc1	100189373	NMKUJGAIGWRDRQ-NTEUORMPSA-N	243.314	2.402	30	40	BEEB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/n1cnnc1	100917555	XXGDBFBBQLDWKK-NTDSITBOSA-N	216.288	2.104	30	40	BEEB	
O=C1C=CC(=O)[C@@H]2[C@H]3C[C@@H](C4=C3[C@@H]3CC[C@@H]4C3)[C@@H]12	104292351	VXFNOXTVNSOZTN-SHFMGBIPSA-N	240.302	2.303	30	40	BEEB	
C=CCN(C)C(=O)NC[C@H]1CC=CCC1	186586202	GYQXWBYAEPMGRO-NSHDSACASA-N	208.305	2.170	30	40	BEEB	
C=C[C@@H](C)[C@H](NCc1ccccc1)C(=O)O	199555318	CJEJKMNQJQDZLT-PWSUYJOCSA-N	219.284	2.052	30	40	BEEB	
N#Cc1c(O)c(Cl)c(Cl)c(O)c1C#N	1697573	QNDGAROPZNKYNK-UHFFFAOYSA-N	229.022	2.148	30	40	BEEB	
C=CCOc1ccc(CNCC)cc1OC	6497329	JZGDJLDDUFTZCM-UHFFFAOYSA-N	221.300	2.370	30	40	BEEB	
C=CC[C@@]1(C(=O)OC)CCC/C(=N/O)C1	104295824	YLWNKHDFCZWLNK-ZGSOTFDTSA-N	211.261	2.126	30	40	BEEB	
CSC(=S)N/N=C(/C)c1cccc(C)n1	8652438	FBWSJSWNFLLJJB-WQLSENKSSA-N	239.369	2.352	30	40	BEEB	
CCOC(=O)CCC(=O)c1ccc(C#N)cc1	2378997	GNGMXDJQYPWFJI-UHFFFAOYSA-N	231.251	2.084	30	40	BEEB	
Cc1ccc2c(CC(=O)NCC#N)coc2c1C	69521185	CPYDVQOLOXXBJU-UHFFFAOYSA-N	242.278	2.232	30	40	BEEB	
c1ccc2c(c1)CCC[C@@H]2OC[C@@H]1CO1	4200091	CXCMOHXVOQEOBF-AAEUAGOBSA-N	204.269	2.479	30	40	BEEB	in-vitro
O=C(C#Cc1ccccc1)C(F)(F)Cl	306478445	HHYRUXKYNZYJMN-UHFFFAOYSA-N	214.598	2.439	30	40	BEEB	
N#Cc1cc2c(nc1OCC(F)(F)F)CCC2	43407379	LUCIQFDINSQCNK-UHFFFAOYSA-N	242.200	2.383	30	40	BEEB	
C=CCNC(=S)NC[C@@H]1C[C@H]2CC[C@@H]1C2	5631242	MNPXIXIXWYSIMM-AXFHLTTASA-N	224.373	2.073	30	40	BEEB	
COc1ccccc1/C=C/C(=O)[C@]1(C)O[C@@H]1C	5530798	JSQBVXWGFJZDAY-BONDVVADSA-N	232.279	2.455	30	40	BEEB	biogenic
C=CCN1CCC[C@]12CCCN(C(=O)C1CC1)C2	2055772978	FQAWGGTYIKNCGQ-HNNXBMFYSA-N	248.370	2.039	30	40	BEEB	
Cc1nn2c(N)c(-c3ccccc3)cnc2c1C#N	208712	CDXFRPGPHUQXKC-UHFFFAOYSA-N	249.277	2.159	30	40	BEEB	
CC(C)OC(=O)[C@H]1O[C@]1(C)c1ccccc1	1694418	AHOWSQVASCNCPZ-DGCLKSJQSA-N	220.268	2.252	30	40	BEEB	
O/N=C(\Nc1ccccc1)c1cccnc1	4761354	HWDMHALWOPHQFT-UHFFFAOYSA-N	213.240	2.330	30	40	BEEB	
CC[P+](c1ccccc1)(N(C)C)N(C)C	5541227	JQEQVLWKZDBBCY-UHFFFAOYSA-N	225.296	2.303	30	40	BEEB	
O=C(c1n[nH]cc1-c1ccc(Cl)cc1)[C@@H]1CO1	13142177	HBRHHXUHLIMLNW-JTQLQIEISA-N	248.669	2.312	30	40	BEEB	
CC(=O)c1cc(C#N)c(N2CCCCC2)nc1C	20218930	SPJTZYKHTQMLJY-UHFFFAOYSA-N	243.310	2.455	30	40	BEEB	
CC(C)CCC(=O)N[C@H](C#N)CC(C)C	69586529	OEFNSWUQYVVEII-NSHDSACASA-N	210.321	2.477	30	40	BEEB	
CC#CCN1CCC[C@H]1c1noc(C(C)C)n1	76040236	SDATUXIYEJBALC-NSHDSACASA-N	233.315	2.353	30	40	BEEB	
C[C@H]1CC(C)(C)C[C@@](CO)(NCCCC#N)C1	80901807	LNHINPKYCKLPQK-JSGCOSHPSA-N	238.375	2.457	30	40	BEEB	
N#Cc1c(-c2ccccc2)ccnc1C(=O)O	85436256	WTYDFXYNGZNGEK-UHFFFAOYSA-N	224.219	2.318	30	40	BEEB	
C=CCC[C@H](C)OC(=O)c1ncoc1C	89311965	DKPUPAYQIMGSNT-QMMMGPOBSA-N	209.245	2.495	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC[C@@H](O)[C@@]3(C)CC[C@H]12	253389113	PLSSEPIRACGCBO-FTQJZPFOSA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
CCCCCC/C=C/C(=O)N1CCOCC1	1620731	HKOKFYVTRXUHOC-BQYQJAHWSA-N	225.332	2.372	30	40	BEEB	
C=CCN1CCN(c2ccccc2OC)CC1	1663857	RYPVZCKJNBMQHJ-UHFFFAOYSA-N	232.327	2.003	30	40	BEEB	
CCOC(=O)/N=C/c1ccc(OC)cc1OC	2510989	MPZYNAABRGDZRK-MDWZMJQESA-N	237.255	2.279	30	40	BEEB	
C=CCNC(=S)Nc1ccc(C(C)=O)cc1	2809084	OGHNQNICLCLWJU-UHFFFAOYSA-N	234.324	2.362	30	40	BEEB	
C/C(=N\NC(N)=S)C1(C)CCCCC1	13110421	AMNIXZXHVQGDCK-XYOKQWHBSA-N	213.350	2.166	30	40	BEEB	
CC1(C)COCCN1Cc1cc(C#N)ccc1F	42462049	TYEHJZIMWBRVEZ-UHFFFAOYSA-N	248.301	2.308	30	40	BEEB	
CCCCCCCC[C@@H](O)C#CC(=O)O	68562459	NMNRCZPYMZJJDO-LLVKDONJSA-N	212.289	2.186	30	40	BEEB	
COC(=O)/C(C)=N/Nc1ccc(Cl)cc1	85389408	LCRYMLJTJBKPSA-KPKJPENVSA-N	226.663	2.301	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cscn1	620305414	FPNAFZFKRVJBSE-AOOOYVTPSA-N	234.324	2.466	30	40	BEEB	
C#CCOC(=O)c1ccc2nc(C)c(C)nc2c1	61143735	GHOXVUSOVCLDGD-UHFFFAOYSA-N	240.262	2.037	30	40	BEEB	
C[C@H](C#N)n1nnc(-c2ccc(Cl)cc2)n1	36832776	XZFFODDGLGBZGK-SSDOTTSWSA-N	233.662	2.078	30	40	BEEB	
C=C(C)CNC(=S)Nc1ccc(C)cn1	5225339	ZOPYTVWMXUOZOJ-UHFFFAOYSA-N	221.329	2.253	30	40	BEEB	
C#CCC(C)(C)COC(=O)c1c(C)nn(C)c1C	97137024	VVCRIDBFVJCITF-UHFFFAOYSA-N	248.326	2.243	30	40	BEEB	
C=CCOc1c(OCC)cccc1C(=O)O	225281195	REESUVWAPSSYQP-UHFFFAOYSA-N	222.240	2.348	30	40	BEEB	
C[C@H](c1ncncc1C#N)C(F)(F)F	95643284	CEMXVTAYHFCOBU-RXMQYKEDSA-N	201.151	2.014	30	40	BEEB	
C=C1CC(c2ccc(CC)cc2)=NNC1=O	20096092	JTTDXIHSIAHTEO-UHFFFAOYSA-N	214.268	2.029	30	40	BEEB	
CCNC(=S)N/N=C/c1ccc(Cl)s1	6438721	PEISZHDLPGODTF-VZUCSPMQSA-N	247.776	2.219	30	40	BEEB	
N#Cc1cc(N)ccc1NCc1ccco1	20135004	SDLKBRZNUGBVME-UHFFFAOYSA-N	213.240	2.346	30	40	BEEB	
C/C(=C\C(=O)c1cccc([N+](=O)[O-])c1)N(C)C	22126602	OCUQPALTSNMINB-VQHVLOKHSA-N	234.255	2.243	30	40	BEEB	
C[C@](C#N)(CCN1CCOCC1)c1ccccc1	31484777	QOBDYSKUZHDWOI-OAHLLOKOSA-N	244.338	2.190	30	40	BEEB	
C=CCN(CC=C)C(=O)[C@@H]1Cc2ccccc2O1	69415169	CLGYTDHAVKOZEF-AWEZNQCLSA-N	243.306	2.191	30	40	BEEB	
C#CCC(C)(C)COC(=O)c1ncoc1C	97137016	GBIWHYHLDHOLJA-UHFFFAOYSA-N	221.256	2.189	30	40	BEEB	
C=CCN(C)C(=O)NC[C@@H]1CC=CCC1	186586222	GYQXWBYAEPMGRO-LLVKDONJSA-N	208.305	2.170	30	40	BEEB	
C[C@@H]1C[C@H]2O[C@H]2CN1C(=O)OCc1ccccc1	200145134	PNXDCYNMWNKBAH-RTXFEEFZSA-N	247.294	2.185	30	40	BEEB	
N#C[C@@]1(Nc2ccccc2)C(=O)Nc2ccccc21	549691	AUUPJFHVBZXKHL-HNNXBMFYSA-N	249.273	2.470	30	40	BEEB	
C[C@@H]1CN(C)[C@H](C)/C(=C/c2ccco2)C1=O	35447218	APPPFSHVPNUUPK-RVHFJXANSA-N	219.284	2.202	30	40	BEEB	
Cc1ccncc1C(=O)c1ccc(C#N)cc1	45029006	KTWXJMSVBFTGPK-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
C#CCNC(=O)/C=C(\C)CCc1ccccc1	69537559	OMMNDMQNXNJATJ-OUKQBFOZSA-N	227.307	2.315	30	40	BEEB	
C=CCn1nc(C)c(CCC(=O)NC(C)C)c1C	72242963	RCBIANKIVDDOMQ-UHFFFAOYSA-N	249.358	2.143	30	40	BEEB	
CN(C)[C@@H](CNc1ccc(F)cc1C#N)C1CC1	91482011	LYNIXUWMFVHHTK-AWEZNQCLSA-N	247.317	2.449	30	40	BEEB	
C/C(Cl)=N\S(=O)(=O)c1ccc(C)cc1	101027937	XRVVHEXJOALLIM-DHZHZOJOSA-N	231.704	2.341	30	40	BEEB	
C=C[C@H]1CCCCN1CCc1cnn(CC)c1	390834767	XZLKRIFNBSZCAB-AWEZNQCLSA-N	233.359	2.486	30	40	BEEB	
O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/O)c1	409007706	QJJXVERQSUTVSB-UKTHLTGXSA-N	249.270	2.393	30	40	BEEB	
CC[C@H](CC#N)NC(=O)[C@H](OC)c1ccccc1	54177796	DCCRDIXUNRFJEU-CHWSQXEVSA-N	246.310	2.183	30	40	BEEB	
C[C@]1(CC(=O)O)[C@@H]2CC[C@@]1(C)/C(=N/O)C2	109561037	LHDRQQPBWHWFTJ-HPUNUMNHSA-N	211.261	2.118	30	40	BEEB	
Cc1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1	1397048	QRBWDRDLBGIPQA-UHFFFAOYSA-N	245.669	2.066	30	40	BEEB	
C=CCNC(=O)c1ccc(-n2cccc2)cc1	4052165	JZPBFJRYSVALGV-UHFFFAOYSA-N	226.279	2.393	30	40	BEEB	
C[C@@H]1CN(Cc2ccccc2)CCCN1CC#N	77371674	IWTJNJZYNZMQQE-CQSZACIVSA-N	243.354	2.106	30	40	BEEB	
COc1cc(/C=N/O)ccc1OC(F)F	95917767	ZBRAYHQANBMXJA-LFYBBSHMSA-N	217.171	2.105	30	40	BEEB	in-vitro
C#C[C@H](O)c1ccc(C(F)(F)F)cc1	34611827	VOJUVKYRGUEAMP-VIFPVBQESA-N	200.159	2.372	30	40	BEEB	
N#Cc1cnc(Nc2cccc(Cl)c2)nc1N	78400881	FQELHFGWXNKPJP-UHFFFAOYSA-N	245.673	2.327	30	40	BEEB	
CCc1c(C=O)cc(C#N)n1-c1ccccn1	225304121	CEDXOFRISYLVQK-UHFFFAOYSA-N	225.251	2.119	30	40	BEEB	
N#C[C@H]1CN(Cc2ccccc2)CCS1	199784985	MHCGQTIRDYNRHK-LBPRGKRZSA-N	218.325	2.128	30	40	BEEB	
Cc1cc(C)c(C#N)c(OC[C@@H]2CCCO2)n1	13221089	AXCGGOVIIRAXJD-NSHDSACASA-N	232.283	2.128	30	40	BEEB	
C=CCN(C(=O)NCC)c1ccccc1	16681680	GUSJUZFQFJOVHP-UHFFFAOYSA-N	204.273	2.409	30	40	BEEB	
CC(=O)/C(C)=N\OC(=O)Nc1ccccc1	4404238	LSIZRCDEIBSHGA-JYRVWZFOSA-N	220.228	2.200	30	40	BEEB	
O=C(NCC#Cc1ccccc1)NC1CCCC1	32809078	AIGNNKWWCSONQD-UHFFFAOYSA-N	242.322	2.280	30	40	BEEB	
COC(=O)CCCCC(=O)C#Cc1ccccc1	575362676	XWEPQANCOBAEFW-UHFFFAOYSA-N	244.290	2.341	30	40	BEEB	
C=CC[n+]1ccc(-c2cc[n+](CC=C)cc2)cc1	242373	NMESRSUVCRMIIR-UHFFFAOYSA-N	238.334	2.301	30	40	BEEB	
Cc1nnc(N2CCC[C@@H](C)C2)c(C#N)c1C	12911835	FTIXITGFPDUJCC-SECBINFHSA-N	230.315	2.201	30	40	BEEB	
CN(CCC#N)C(=O)C(C)(C)c1ccccc1	19833712	ZZTIKEVCABLGGL-UHFFFAOYSA-N	230.311	2.336	30	40	BEEB	
C=C(C)C(=O)c1ccc(OC)cc1OC	71509979	VRBDQZCYRPKRQV-UHFFFAOYSA-N	206.241	2.463	30	40	BEEB	
C=C(C)Cn1cc(CCCO)c(C(F)(F)F)n1	97047982	XFAQZDIEGFWTGQ-UHFFFAOYSA-N	248.248	2.403	30	40	BEEB	
CC1=CC(=O)C23[C@@H]4C=C[C@H]5[C@H]4[C@@H]4[C@@H](C=C[C@H]42)C153	104289163	BVWKKZLOECBDCT-KYYZFHMKSA-N	222.287	2.366	30	40	BEEB	
COCCn1c(C#N)cc(N)c1CCC(C)C	225853625	UKNYEHOZMQGCTA-UHFFFAOYSA-N	235.331	2.177	30	40	BEEB	
Clc1ccccc1CN1CC[C@@H]2O[C@H]2C1	242728174	YWJBKBIXBSXBHX-RYUDHWBXSA-N	223.703	2.313	30	40	BEEB	
C[C@H]1CN(Cc2ccc(C#N)cc2)C[C@H](C)O1	19482255	WOBNYJJHTJFBJI-RYUDHWBXSA-N	230.311	2.167	30	40	BEEB	in-vitro
OC/C=C\[C@@](F)(OC(F)(F)F)C(F)(F)F	36533643	CZEJAYVQMKAUOR-HYLWAGPFSA-N	242.090	2.299	30	40	BEEB	
C[C@@H](Oc1ccc(N=[N+]=[N-])cc1)C(=O)O	225769487	TYEKKQJXBZXLTA-ZCFIWIBFSA-N	207.189	2.480	30	40	BEEB	
O=C(/C=N/O)Nc1ccccc1N1CCCCC1	95115859	YUUCNKVDRYUGFT-GXDHUFHOSA-N	247.298	2.075	30	40	BEEB	
C[C@H]1CCC[C@H](Cn2cnc(C#N)c2C#N)C1	97379966	ZNUIJDIRYVISGU-QWRGUYRKSA-N	228.299	2.453	30	40	BEEB	
N#CC1(c2ncccc2Br)CC1	261508152	QADYZSDMZMKJHT-UHFFFAOYSA-N	223.073	2.399	30	40	BEEB	
C=C(C)CNC(=O)NCc1ccccc1OCC	162990735	ZBZINHZIONIUGH-UHFFFAOYSA-N	248.326	2.461	30	40	BEEB	
C=CCOC[C@@H](O)CNC(C)(C)CC(C)(C)C	9970803	BXKRJQGZBYTQRP-LBPRGKRZSA-N	243.391	2.354	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@H]1C=CC(=O)[C@@]12C	4900005	IFXGCKRDLITNAU-UMJOCOHISA-N	246.306	2.276	30	40	BEEB	
C=C(C)CN[C@@H](c1nnc2n1CCC2)C(C)C	95941297	WCGCXDOCIJMKPA-GFCCVEGCSA-N	234.347	2.087	30	40	BEEB	
N#CCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	228943937	LHZKCPQVNPRSEU-UHFFFAOYSA-N	224.603	2.345	30	40	BEEB	
C#CCNC(=O)N1C[C@@H](C)Cc2ccccc21	75128049	CKEXAPBHZBJBOO-NSHDSACASA-N	228.295	2.028	30	40	BEEB	
CC(/C=C/c1ccccc1)=N/N=C(\N)S	15974424	AIVYBZNYDAYFOK-UFVXJIOISA-N	219.313	2.320	30	40	BEEB	
C=C(C)C(=O)c1ccc(N2CCOCC2)cc1	575242814	JLUBZLMLXPCUJF-UHFFFAOYSA-N	231.295	2.282	30	40	BEEB	
O=[N+]([O-])c1ccc(F)c(/N=C2/CCCN2)c1	3263756	MTUHUFHQXUPTQA-UHFFFAOYSA-N	223.207	2.147	30	40	BEEB	
C[C@@H](NC(=O)c1cccc(C#N)c1)C1CC1	15524980	OZUNXHFENGXMOK-SECBINFHSA-N	214.268	2.087	30	40	BEEB	
Clc1ccc(N/N=C2\C[C@@H]3C=CC[C@H]23)nn1	20757200	HFJKBFWOQXIDER-NQJWWLFLSA-N	234.690	2.494	30	40	BEEB	
Cc1ccc(/C=C\C(=O)CCC(=O)O)cc1	33290910	NEAWYNDZYLARBH-SREVYHEPSA-N	218.252	2.442	30	40	BEEB	
CC(C)CSc1ncc(N)cc1C#N	37759439	YVNONZXMZMIZOL-UHFFFAOYSA-N	207.302	2.284	30	40	BEEB	
N#Cc1ccsc1-n1cccc1C=O	38235358	ZWMJYUWUEQVXIH-UHFFFAOYSA-N	202.238	2.223	30	40	BEEB	
CNC(=O)N(Cc1ccc(C#N)cc1)C(C)C	58216627	BFMPUFZWTMLJJG-UHFFFAOYSA-N	231.299	2.108	30	40	BEEB	
N#C[C@@H]1CC[C@@H]2OC[C@H](c3ccccc3)N12	72207290	YYCQXHJPVNLKOU-XQQFMLRXSA-N	214.268	2.072	30	40	BEEB	
N=C(C(F)C(=N)C(F)(F)F)C(F)(F)F	100424368	DYJKXESOLVCNQQ-UHFFFAOYSA-N	224.079	2.489	30	40	BEEB	
CC(N(C)c1c(C)cccc1C)=[N+](C)C	148112957	HTMBIWPPZVYREB-UHFFFAOYSA-N	205.325	2.430	30	40	BEEB	
N#Cc1cc(Br)cc2c1OCC2	199794612	KIFLDDRYMUSNQU-UHFFFAOYSA-N	224.057	2.256	30	40	BEEB	
COc1ccc(OC)c(-c2cc(C#N)on2)c1	376558	JVXWGQWDUYBTQL-UHFFFAOYSA-N	230.223	2.230	30	40	BEEB	
CCOC(=O)[C@](F)(C#N)Cc1ccccc1	1736185	PYAYGBFZBOXDIW-GFCCVEGCSA-N	221.231	2.024	30	40	BEEB	
C[N+](C)(CC#N)C/C=C\c1ccccc1	5008215	UUIXZADCZPKSQI-TWGQIWQCSA-N	201.293	2.300	30	40	BEEB	
CCOC(=O)c1cc(C#N)c(=S)[nH]c1C	5686442	YMUNSRSFLNLDAF-UHFFFAOYSA-N	222.269	2.101	30	40	BEEB	in-vitro
N#C[C@@H](N)c1ccccc1C(F)(F)F	20176289	XUHLZYIZPIEKDF-MRVPVSSYSA-N	200.163	2.229	30	40	BEEB	in-vitro
CCCCNC(=O)/C=C/c1ccc(C#N)cc1	44866966	QVBLEKJKZHLRJE-CMDGGOBGSA-N	228.295	2.488	30	40	BEEB	
CCOc1ccc(C)cc1C(=O)CC#N	84917903	QYZKLBVRNIWWQV-UHFFFAOYSA-N	203.241	2.490	30	40	BEEB	
CC[C@@H](CC#N)NC(=O)c1cc2ccccn2c1	97140583	XJUYXTSRMLFMDO-LBPRGKRZSA-N	241.294	2.361	30	40	BEEB	
CNC(=NCc1ccc(C(C)(C)C)cc1)NC	97201771	UMZFRBQCLMSIEZ-UHFFFAOYSA-N	233.359	2.279	30	40	BEEB	
CC(=O)/C(Cl)=N/Nc1ccc([N+](=O)[O-])cc1	100069391	FJTPZIFCLVITGT-XFXZXTDPSA-N	241.634	2.148	30	40	BEEB	
C=CCCCN1C(=O)N[C@@](C)(C(C)(C)C)C1=O	193764195	KBTNORGHRBNBIY-CYBMUJFWSA-N	238.331	2.309	30	40	BEEB	
N#C[C@@H]1CN(Cc2ccccc2)CCS1	199784964	MHCGQTIRDYNRHK-GFCCVEGCSA-N	218.325	2.128	30	40	BEEB	
N#CCCn1ncc2c(Cl)nc(Cl)nc21	228953051	MOKUJXMDUJLAAH-UHFFFAOYSA-N	242.069	2.047	30	40	BEEB	
C=C(C)C[C@H](C)C(=O)Nc1ccnc(CO)c1	585139947	CXGHJVBZDAYNFR-JTQLQIEISA-N	234.299	2.115	30	40	BEEB	
CCN(CC)c1ccc(/C=N\n2cncn2)cc1	1877360	WPMVBCCSOHNCPR-DHDCSXOGSA-N	243.314	2.007	30	40	BEEB	
Oc1ccc(/C=N/NC2=NCCCCC2)cc1	3170290	HCDNHZJUSNQPBT-XNTDXEJSSA-N	231.299	2.288	30	40	BEEB	
N#CCCOCC(F)(F)[C@H](F)C(F)(F)F	15443476	PTBVKWSTVYTUJI-YFKPBYRVSA-N	235.127	2.452	30	40	BEEB	
C[C@@H]1CCCN1C(=O)c1ccc(C#N)cc1	37912111	WQLYWVPELXZACZ-SNVBAGLBSA-N	214.268	2.183	30	40	BEEB	
N#Cc1nc2ccc([N+](=O)[O-])cc2s1	39118143	HBTRWBUZKBTJBI-UHFFFAOYSA-N	205.198	2.076	30	40	BEEB	
C=CCNC(=O)Nc1ccc(F)cc1C	40526613	XAZZDSMXQIJUKS-UHFFFAOYSA-N	208.236	2.442	30	40	BEEB	
CCOC(=O)c1cn2cc(C#N)cc(Cl)c2n1	43827578	RQTDAHILIVGEKU-UHFFFAOYSA-N	249.657	2.036	30	40	BEEB	
N#CC1(C(=O)N2CCCCCC2)CCCC1	44292366	PMJJXAZBOBWEPJ-UHFFFAOYSA-N	220.316	2.473	30	40	BEEB	
C[C@H](/N=C(O)/C=C/c1ccccc1)C(=O)O	82068153	JDZJPBGMOPJBQP-FLOXNTQESA-N	219.240	2.129	30	40	BEEB	in-vitro
N#CC1CCN(C(=O)[C@H]2C[C@@H]2c2ccco2)CC1	95957145	KERNAWSWFRDKMD-RYUDHWBXSA-N	244.294	2.145	30	40	BEEB	
CCn1cc(C#C[Si](C)(C)C)c(C)n1	203600077	BVGHKJSYHOFJEP-UHFFFAOYSA-N	206.365	2.440	30	40	BEEB	
CCCCCCCCN1C(=O)C=CC1=O	1542860	KIKBJYQCJJXCBZ-UHFFFAOYSA-N	209.289	2.272	30	40	BEEB	in-vitro
Cc1ccc(NC(=O)C[n+]2ccccc2)cc1C	4129293	ZVFARDLBXVQDHN-UHFFFAOYSA-O	241.314	2.230	30	40	BEEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCCOC)C2	8236714	UZBBKEDBKKPTKK-FZMZJTMJSA-N	237.343	2.132	30	40	BEEB	
N#CCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]	12650265	GSYGONMCLWMFNL-UHFFFAOYSA-N	239.618	2.100	30	40	BEEB	
Cn1cc(/C=C/C(=O)c2cccc(O)c2)cn1	12952377	JZLRXKQHFIGTIR-AATRIKPKSA-N	228.251	2.022	30	40	BEEB	
O=C(NC[C@@H]1CO1)Nc1cccc2ccccc12	95097071	JFPPXKZJZBXUJK-LLVKDONJSA-N	242.278	2.360	30	40	BEEB	
C=CCC[C@@H](CC=O)NC(=O)OC(C)(C)C	95100346	UQSVBNCEZCRCFO-JTQLQIEISA-N	227.304	2.435	30	40	BEEB	
N#Cc1ccc(CNc2ccc(CCO)cc2)o1	95964698	LCMBKOXLMPABHU-UHFFFAOYSA-N	242.278	2.298	30	40	BEEB	
CCc1ccc(OC[C@@H]2CO2)c(OC)c1	98180141	MWDRNDWMYMUXOL-JTQLQIEISA-N	208.257	2.035	30	40	BEEB	
C=CCNC(=O)c1ccc2[nH]c(Cl)nc2c1	225976372	JVZLQWIJWOUJAU-UHFFFAOYSA-N	235.674	2.132	30	40	BEEB	
CCN(CC)c1ccc(C=Nc2nc[nH]n2)cc1	254876002	NMKUJGAIGWRDRQ-UHFFFAOYSA-N	243.314	2.402	30	40	BEEB	
CC(C)[C@H](C(=O)O)c1ccc(C#N)cc1	1535854122	OVVNKGRLBZFBNO-NSHDSACASA-N	203.241	2.382	30	40	BEEB	
C/C(O)=N/c1nc(SCC(C)C)n[nH]1	33245	JLJZXPKBFNOVKI-UHFFFAOYSA-N	214.294	2.161	30	40	BEEB	
S=C(S)N/N=C/c1ccc(Cl)cc1	97328	RLXDRDRCRANZRB-BJMVGYQFSA-N	230.745	2.478	30	40	BEEB	
Oc1ccccc1/C=N/N=C/c1ccco1	1709261	HQSCCLHQZAVYPN-UQNWOCKMSA-N	214.224	2.438	30	40	BEEB	
C[C@@H](C(=O)c1ccco1)/[N+]([O-])=C/c1ccccc1	2220543	SILDCUSTCJOOHV-SAIXKJTDSA-N	243.262	2.480	30	40	BEEB	
C[C@@H](C#N)Sc1nc(C(C)(C)C)n[nH]1	36398421	MIHHXUKBAMGBPW-LURJTMIESA-N	210.306	2.106	30	40	BEEB	
C#CCOC1CCN(C(=O)OC(C)(C)C)CC1	43830480	BDDNPHOMXFFAAI-UHFFFAOYSA-N	239.315	2.036	30	40	BEEB	
N#CC1(C(=O)c2ccccc2)CCOCC1	85396079	HSLNJNUMONMODP-UHFFFAOYSA-N	215.252	2.190	30	40	BEEB	
C=CCC(CC=C)C(=O)Nc1cnccn1	97380009	PIUTXJPOMDNJQE-UHFFFAOYSA-N	217.272	2.184	30	40	BEEB	
CCCCNC=C1C(=O)CC(C)(C)CC1=O	100254556	RUBRWXJJMSMAEM-UHFFFAOYSA-N	223.316	2.218	30	40	BEEB	
C=C(C)CNC(=O)Nc1ccccc1N(C)C	188502218	DMIITOLXJHKVQE-UHFFFAOYSA-N	233.315	2.450	30	40	BEEB	
C=CCCCSc1nc(C(=O)OC)c[nH]1	193545050	GBFOAGRJJPSUAZ-UHFFFAOYSA-N	226.301	2.255	30	40	BEEB	
CCc1nc(S[C@@H](C)CC)nc(N)c1C#N	225891364	QVPZDAVKPMJPFM-ZETCQYMHSA-N	236.344	2.383	30	40	BEEB	
C=C1CCCN(C(=O)c2cncc(F)c2)C1	618254201	OWVIUQAFRDJWDC-UHFFFAOYSA-N	220.247	2.013	30	40	BEEB	
O/N=C(/c1ccccc1)n1nnc2ccccc21	5758848	QSLWROLPHULRBM-SQFISAMPSA-N	238.250	2.115	30	40	BEEB	
N#Cc1ccc(Oc2ccc3c(c2)OCO3)nc1	19843594	GAAZDQSHGIVRMX-UHFFFAOYSA-N	240.218	2.474	30	40	BEEB	
C=C1COC(=O)N1c1ccc([N+](=O)[O-])cc1	27751907	FDGYWRJSKOOMBL-UHFFFAOYSA-N	220.184	2.065	30	40	BEEB	
Cc1cccc(N2CCN(C(C)(C)C#N)CC2)c1	31666676	NQZPVHYANVSUSG-UHFFFAOYSA-N	243.354	2.419	30	40	BEEB	
COC(=O)[C@H](C#N)c1ccc(Cl)cc1	39366579	PUUGLTAWMUIHBS-SECBINFHSA-N	209.632	2.120	30	40	BEEB	in-vitro
C=C(C)CN1CCC(c2n[nH]c(C3CC3)n2)CC1	69777603	BEGIXAXMRPICBJ-UHFFFAOYSA-N	246.358	2.438	30	40	BEEB	
C[C@@H](O)[C@H]1CCCCN1Cc1ccc(C#N)cc1	69809621	GFSWFQKYQRKRQJ-IUODEOHRSA-N	244.338	2.294	30	40	BEEB	
CCOC(=O)[C@H]1O[C@@]1(C)c1cccc(F)c1	84324673	NACXBCPVLNARKS-PWSUYJOCSA-N	224.231	2.003	30	40	BEEB	
N#Cc1ccc(OCCC2OCCCO2)cc1	89064031	BXQZZFUCWSTUKC-UHFFFAOYSA-N	233.267	2.090	30	40	BEEB	
CC[C@H](CC#N)OC(=O)c1ccc(C)n1C	187959722	KERTWUJEXYIFPZ-SNVBAGLBSA-N	220.272	2.183	30	40	BEEB	
O=C[C@]12CC=CC[C@@H]1[C@H]1CC=CC[C@H]1O2	196346475	XNYGOEGATLFFOX-FDYHWXHSSA-N	204.269	2.255	30	40	BEEB	in-vitro
CC(C)(C)/N=C1\SC[C@@H](/C=N/O)S1	60930	BQPSNFIPANCMSI-HUPIAHIASA-N	218.347	2.450	30	40	BEEB	
N/C(CSc1nc2ccccc2s1)=N\O	4462144	TUFTUVARWUGGOA-UHFFFAOYSA-N	239.325	2.135	30	40	BEEB	
Cc1cccc(C(=O)/C=C/[n+]2ccccc2N)c1	5942886	JRCVYDFFBAPNHU-CSKARUKUSA-O	239.298	2.218	30	40	BEEB	
COc1ccc2c(c1)C(C)(C)C/C(=N\O)C2=O	12495313	PQIFLSJMRMFNBF-SDNWHVSQSA-N	233.267	2.389	30	40	BEEB	
O=[N+]([O-])c1ccc2c(c1)/C(=N/O)CCC2	17003566	VPBBNFCFLAHMSJ-ZHACJKMWSA-N	206.201	2.109	30	40	BEEB	
CCCN(c1ccc(C#N)cn1)C1CC1	37097505	BJQIKEWGYXUPLH-UHFFFAOYSA-N	201.273	2.332	30	40	BEEB	
CC1(C)COCCN1Cc1ccc(C#N)cc1F	42462047	CXYMZSPRKDOKDS-UHFFFAOYSA-N	248.301	2.308	30	40	BEEB	
Cc1ccccc1[C@@H]1CCN(CC#N)C1	69562157	NPXDMILCOBLPHH-GFCCVEGCSA-N	200.285	2.308	30	40	BEEB	
C=CCN(CC(=O)O)Cc1ccc(Cl)s1	82413888	KXERWSPVNOCQAO-UHFFFAOYSA-N	245.731	2.474	30	40	BEEB	
CC[C@@H]1CN(C)c2ccccc2CN1CC#N	88562372	UQGPSFCWEKKURS-CYBMUJFWSA-N	229.327	2.241	30	40	BEEB	
CCN(CC)CC#Cc1cc(OC)ccc1OC	95632971	NBRJSFXCFLNNDP-UHFFFAOYSA-N	247.338	2.397	30	40	BEEB	
CCn1ncc(C(=O)/C=C(/O)C(F)F)c1C	100496903	XOJHSUVZQYTFPW-RUDMXATFSA-N	230.214	2.101	30	40	BEEB	
CC1(C)[C@H]2CC[C@@H](C2)[C@H]1C/C=N/NC(N)=S	100699901	JRBXNCWJGKFUMH-JVQRSGHZSA-N	239.388	2.268	30	40	BEEB	
O=CCC(=O)c1ccc(C(F)(F)F)cc1	101837008	LMMISZXEUUVEBR-UHFFFAOYSA-N	216.158	2.477	30	40	BEEB	
COc1ccc2c(c1)C(=O)/C(=N\O)CC2(C)C	104069110	GZRSBTMDTGHZOS-KAMYIIQDSA-N	233.267	2.389	30	40	BEEB	
Cn1nc(Cc2ccc(Cl)cc2)c(C#N)c1N	213597588	KIYFHCHACJVESQ-UHFFFAOYSA-N	246.701	2.118	30	40	BEEB	
N#Cc1cn(-c2ccc(Cl)cc2)cn1	217746809	ACQPUBTUSKNKBV-UHFFFAOYSA-N	203.632	2.397	30	40	BEEB	
O=C1c2ccccc2N[C@@H](c2ccoc2)N1O	3893904	UDVGVFNIXFCLML-LLVKDONJSA-N	230.223	2.235	30	40	BEEB	
C=C1N(C)c2cc([N+](=O)[O-])c(N)cc2C1(C)C	5173869	QACQYTPPSNSDRI-UHFFFAOYSA-N	233.271	2.418	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)CC=C(C)[C@@H]21	5663293	PLSSEPIRACGCBO-CXOVXGEYSA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
N#Cc1cc2cc(Cl)ccc2[nH]c1=O	11956364	NDZXBUZOSJRPBM-UHFFFAOYSA-N	204.616	2.053	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)CCc1ccccc1	40357920	RXYHWYXLWVXOEX-CQSZACIVSA-N	230.311	2.428	30	40	BEEB	
N#Cc1cc(F)c(N2CCCC2)c(F)c1	63507740	DZRIRFWSCBOZGW-UHFFFAOYSA-N	208.211	2.437	30	40	BEEB	
COC(=O)c1cccc(C(C)(C)C#N)c1	98177515	FKRJEXVTBGQAMO-UHFFFAOYSA-N	203.241	2.274	30	40	BEEB	
CC(C)/C(O)=C/C(=O)C(=O)/C=C(\O)C(C)C	100228702	OFDFUGXLGVREMU-OZDSWYPASA-N	226.272	2.320	30	40	BEEB	
N#C[C@H](/N=N/c1cccc2ccccc12)C(N)=O	100435716	GJEAPIMOWLZSRY-ZFHSLQLHSA-N	238.250	2.301	30	40	BEEB	
O=C(O)c1cc(/N=C/c2cccnc2)ccc1O	39045	VKKMOFCXWUPJRI-OVCLIPMQSA-N	242.234	2.236	30	40	BEEB	
CCC(CC)NC(=O)COc1ccccc1C#N	3445241	CAXJILQYDOWRLD-UHFFFAOYSA-N	246.310	2.242	30	40	BEEB	
C[C@H]1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@]2(C)C(=O)C=C[C@H]12	5411759	DVCXNIHYLQWNNZ-JRTNHXRXSA-N	248.322	2.355	30	40	BEEB	
C=CCNC(=O)/C=C/c1ccc(F)cc1	5899067	CHKIRRNBKWKPCQ-VMPITWQZSA-N	205.232	2.141	30	40	BEEB	
O/N=C/Nc1nccc(-c2cccs2)n1	6926717	JZZSNYBBDYSJRZ-UHFFFAOYSA-N	220.257	2.035	30	40	BEEB	
CCOC(=O)[C@H](CCC#N)c1ccccn1	12879602	DUJPUTPXYROVHM-SNVBAGLBSA-N	218.256	2.032	30	40	BEEB	
Cc1cc(-c2ccccc2)c(C#N)c(=O)[nH]1	17288668	PZXIBYLZYKFBBT-UHFFFAOYSA-N	210.236	2.222	30	40	BEEB	
CO/N=C/CC(=O)Nc1ccc(Cl)cc1	17837562	UNZJNKOIMNWJIU-KPKJPENVSA-N	226.663	2.301	30	40	BEEB	
Cc1cc2ncn(C[C@@H]3CO3)c2cc1C	19277819	WEQAYQJLHNWZLQ-SNVBAGLBSA-N	202.257	2.052	30	40	BEEB	in-vitro
CN(CC#N)C(=O)[C@H]1C[C@@H]1c1ccccc1Cl	69893936	AYQUFJSSKXDHKU-MNOVXSKESA-N	248.713	2.425	30	40	BEEB	
C=C(Cl)CN1CC[C@H](CSC)C1	96417921	XXESZRMPOVDMFZ-VIFPVBQESA-N	205.754	2.424	30	40	BEEB	
CC1=CCC[C@@H](C)[C@H]1CN=c1[nH][nH]cc1C#N	329580348	KZHNSLYALFRUNU-PWSUYJOCSA-N	230.315	2.108	30	40	BEEB	
O=C(C[n+]1ccncc1)c1ccc2ccccc2c1	1667267	GVGBPLRCICSARU-UHFFFAOYSA-N	249.293	2.405	30	40	BEEB	
O=C[C@]12CC=CC[C@@H]1[C@@H]1CC=CC[C@@H]1O2	17313301	XNYGOEGATLFFOX-QNWHQSFQSA-N	204.269	2.255	30	40	BEEB	in-vitro
C=C(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC	34505861	HDCNZMXVOIZXPD-SECBINFHSA-N	243.303	2.019	30	40	BEEB	
COC(=O)[C@]1(C)O[C@@]1(C)c1ccc(C)cc1	85658002	OUPFXOVLUFPOGY-STQMWFEESA-N	220.268	2.172	30	40	BEEB	
CC1=CC(=O)/C(=C(\C)Nc2ccccc2)C(=O)O1	102493673	WYTFRQXAGBYRJN-RAXLEYEMSA-N	243.262	2.402	30	40	BEEB	
COc1ccc(NC(=O)C(F)(F)F)cc1C#N	165964251	IZIOYSKLCVTHDH-UHFFFAOYSA-N	244.172	2.068	30	40	BEEB	
CC(C)CN1C[C@@H](C=O)c2ccccc21	217553265	HSNDWIKKSUZZDA-NSHDSACASA-N	203.285	2.445	30	40	BEEB	
CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(C)cc1	218459670	OGRCVYPUIIEIEF-RWMBFGLXSA-N	249.335	2.035	30	40	BEEB	
CO/N=C(\C)c1ccc([N+](=O)[O-])s1	12359090	RBEVERZOQIGERD-VMPITWQZSA-N	200.219	2.027	30	40	BEEB	
O=[N+]([O-])c1ccc(N/N=C\c2cccs2)nc1	13136029	KADCRKYYXFROPI-GHXNOFRVSA-N	248.267	2.497	30	40	BEEB	
CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C#N	39957296	NZUSVVISTGILKC-ZETCQYMHSA-N	232.230	2.155	30	40	BEEB	
C=C(C)CN(CC)C(=O)c1ccncc1	40465520	AOUZJMAZVQWXDT-UHFFFAOYSA-N	204.273	2.120	30	40	BEEB	
CC[C@]1(c2ccc(F)cc2)O[C@@H]1C(=O)OC	59442550	YLJFJWKYWZFVDN-ZYHUDNBSSA-N	224.231	2.003	30	40	BEEB	
CCOc1cccc(C(=O)N[C@H](C#N)CC)c1	69454438	WMOZGBSAJOEOEZ-NSHDSACASA-N	232.283	2.117	30	40	BEEB	
COC(=O)c1cc(C#N)ccc1N1CCCCC1	2087040360	STDGKYDGTFIIKV-UHFFFAOYSA-N	244.294	2.335	30	40	BEEB	
N#Cc1c(NC(=O)C2CC2)sc2c1CCC2	355788	AOQUBVWQHBJHQC-UHFFFAOYSA-N	232.308	2.457	30	40	BEEB	
C=CC[C@H](CC[C@@H](CC=C)C(=O)O)C(=O)O	1670446	KZTBFOMSRKKQIK-NXEZZACHSA-N	226.272	2.320	30	40	BEEB	
C=CCNC(=O)c1cc(C)nc2ccccc12	3072993	XBNBOVQBDHAVGP-UHFFFAOYSA-N	226.279	2.459	30	40	BEEB	
C#CC[n+]1c(C)cc(C)c2ccc(O)cc21	12173510	OHYDWZQMBKKZBV-UHFFFAOYSA-O	212.272	2.083	30	40	BEEB	
Cc1cc(C(F)(F)F)n(C[C@@H](C)C#N)n1	12394926	FZIZOGCHDVGZEM-LURJTMIESA-N	217.194	2.370	30	40	BEEB	
O=C(O)CC(F)(C(F)(F)F)C(F)(F)F	44199053	XOCKVJATRHEEPH-UHFFFAOYSA-N	228.063	2.294	30	40	BEEB	
COc1ccc(-c2ccc(C#N)o2)c(N)c1	45920981	YNOFZZNGQSULBI-UHFFFAOYSA-N	214.224	2.409	30	40	BEEB	
Cc1ccc(CCNc2ccc(C#N)nc2)cn1	80982095	BLXCPLCVDGYETR-UHFFFAOYSA-N	238.294	2.311	30	40	BEEB	
CC(C)c1ccc(NC(=O)NC[C@H]2CO2)cc1	95096959	ODEBQNRNUJAKJO-LBPRGKRZSA-N	234.299	2.330	30	40	BEEB	
N#Cc1c[nH]c(C(=O)N2CCC[C@H]3CCC[C@@H]32)c1	95406974	DFVHXOZITHNVOM-YPMHNXCESA-N	243.310	2.291	30	40	BEEB	
CC1=CC(=O)/C(=C/Nc2ccccc2C)C(=O)O1	102026543	VYAOSMQAFBQYQC-FLIBITNWSA-N	243.262	2.321	30	40	BEEB	
C/C(=N/O)c1cc(Br)ccc1N	104387432	OSKADVORXDUYQM-WZUFQYTHSA-N	229.077	2.230	30	40	BEEB	
C#CC[C@H](C)NC(=O)N[C@H](CC)CC=C	252482465	DGHBNRPTYSYZMU-WDEREUQCSA-N	208.305	2.052	30	40	BEEB	
N#CCc1nc(-c2ccc(Cl)cc2)no1	15828516	FOUWWUSEDQMMPW-UHFFFAOYSA-N	219.631	2.456	30	40	BEEB	
Cc1nn(-c2cccc(Cl)c2)nc1C#N	62719938	SVQALVKKBUWMKN-UHFFFAOYSA-N	218.647	2.101	30	40	BEEB	
COC(=O)c1cncc(C#Cc2ccccc2)c1	72398331	VQOVJFSLWUFHAK-UHFFFAOYSA-N	237.258	2.268	30	40	BEEB	
O=CCc1ccc(F)c(Br)c1	75420946	ACSFPFKGTIINDT-UHFFFAOYSA-N	217.037	2.330	30	40	BEEB	
N#Cc1ccc(OC[C@H]2CCOC2)cc1F	83811180	YQWMRMFTQJWNML-VIFPVBQESA-N	221.231	2.113	30	40	BEEB	
Cc1nnc(SC[C@H]2CCCO2)c(C#N)c1C	97080566	DEXZUHSKFPMJPD-SNVBAGLBSA-N	249.339	2.236	30	40	BEEB	
N/N=C1/c2ccccc2-c2cc([N+](=O)[O-])ccc21	104081782	VSRIMGHZUGQWQP-SQFISAMPSA-N	239.234	2.286	30	40	BEEB	
N#C[C@H]1CC[C@@H]2OC[C@@H](c3ccccc3)N21	108359683	YYCQXHJPVNLKOU-AGIUHOORSA-N	214.268	2.072	30	40	BEEB	
COc1ccc(-c2cc(C#N)on2)cc1	376550	LVIGPEGZLUXAAJ-UHFFFAOYSA-N	200.197	2.222	30	40	BEEB	
COc1ccc(/C=C/C(C)=O)c(OC)c1	1564025	ZUTATYBHSGKFPX-SNAWJCMRSA-N	206.241	2.306	30	40	BEEB	
CCOC(=O)C/C(C)=N/Nc1ccccc1	59508318	APOGMIIQZNTEGK-JLHYYAGUSA-N	220.272	2.428	30	40	BEEB	
CC(C)CCOc1ccc(/C(N)=N/O)cc1	19505151	XYJWAKHDCITZHJ-UHFFFAOYSA-N	222.288	2.206	30	40	BEEB	
Cc1ccc(/C=C/C(=O)O[C@H](C#N)C(C)C)cn1	97141486	JWHAZMWNLDJOFW-KTRBRXNASA-N	244.294	2.495	30	40	BEEB	
C=CCCN1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1	110662734	KETOBESHQHAFFQ-KKUMJFAQSA-N	234.387	2.369	30	40	BEEB	
N#Cc1ccc2c(c1)C[C@@H](CN=[N+]=[N-])O2	45289072	ZLXOSESSTLKMFL-VIFPVBQESA-N	200.201	2.172	30	40	BEEB	
C=CCNC(=O)c1ccc2c(c1)nc(CC)n2C	225895832	XSPSHOWZJFYOSB-UHFFFAOYSA-N	243.310	2.052	30	40	BEEB	
COc1cc(C#N)ccc1-n1cnc(C)c1	96179496	PHDBCCIZTKTFGY-UHFFFAOYSA-N	213.240	2.061	30	40	BEEB	
CCN(CC)c1ccc(/C=N/O)c(O)c1	60873	DHEBWZWJJGNJNU-XYOKQWHBSA-N	208.261	2.047	30	40	BEEB	
C=CCNC(=S)Nc1c(F)cccc1F	19075147	MKQSLPGXKRHZJZ-UHFFFAOYSA-N	228.267	2.437	30	40	BEEB	
N/N=C(\c1ccccc1)[C@H](O)c1ccccc1	25500106	OOBLTHBDEQYJJR-LBFFYKKLSA-N	226.279	2.083	30	40	BEEB	
N#Cc1ccc(Sc2nnc(C3CC3)o2)nc1	12756267	GOVPENXAAMTBPO-UHFFFAOYSA-N	244.279	2.365	30	40	BEEB	
N#Cc1ncoc1N/N=C/c1ccccc1F	26770252	QJEKIJGJILFZMR-GIDUJCDVSA-N	230.202	2.131	30	40	BEEB	
CC(C)NC(=O)Nc1ccccc1C#N	3851491	ZIUJGBYXFOEGFK-UHFFFAOYSA-N	203.245	2.088	30	40	BEEB	biogenic
CC(C)c1nccn1[C@@H]1CCCN(C[C@H]2CO2)C1	252486089	DZALLZYRMODTAK-OLZOCXBDSA-N	249.358	2.042	30	40	BEEB	
C#Cc1cccc(NC(=O)c2cnc(C)cn2)c1	12854677	MTVOGOUVAXYVIE-UHFFFAOYSA-N	237.262	2.019	30	40	BEEB	
C=CCN(CC=C)CN(CC=C)CC=C	19319357	QRNYPGXNCMAPJG-UHFFFAOYSA-N	206.333	2.292	30	40	BEEB	
N/N=C/c1cccn1-c1ccccc1Cl	1610912	JLJLGDIMBZCMPJ-RIYZIHGNSA-N	219.675	2.423	30	40	BEEB	
C=C(Cl)CNC(=O)c1ccc([N+](=O)[O-])cc1	1673760	PPSZUWLUUFGOHT-UHFFFAOYSA-N	240.646	2.077	30	40	BEEB	
COC(=N)C(F)(F)C(F)(F)C(F)(F)F	4627537	ZZGLJPLEJAVUAB-UHFFFAOYSA-N	227.079	2.443	30	40	BEEB	
COCC[C@@H](C)NC(=O)Nc1ccc(C#N)cc1	58265001	YXNVWRUPIYHPGZ-SNVBAGLBSA-N	247.298	2.105	30	40	BEEB	
CC#CCn1nc(-c2ccccc2F)ccc1=O	95961148	KJBUCGAZXWYQNS-UHFFFAOYSA-N	242.253	2.073	30	40	BEEB	
C#CCO[C@H](C(=O)OC)c1cccc(Cl)c1	96511261	SAWDTUHESCFMEW-NSHDSACASA-N	238.670	2.204	30	40	BEEB	
COc1ccc2c(c1)CC/C(=C/O)C2=O	100515004	DLZNDSMSFGMMHU-CLFYSBASSA-N	204.225	2.266	30	40	BEEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC(N)=S)C2	225958	HFTWOMIQZXSECJ-DJSDCQQTSA-N	225.361	2.022	30	40	BEEB	
C[C@H](S)c1ccc(S(C)(=O)=O)cc1	20476635	AUANUWLPRULWHI-ZETCQYMHSA-N	216.327	2.081	30	40	BEEB	
COc1cc(C#N)ccc1OC(=O)c1ccoc1	24472994	VMPHYBVKGZOLKG-UHFFFAOYSA-N	243.218	2.379	30	40	BEEB	
C#Cc1cccc(NC(=O)NCC2CC2)c1	43984738	NSKZGGURPWRAPU-UHFFFAOYSA-N	214.268	2.199	30	40	BEEB	
CCOC(=O)[C@@]1(CC)O[C@@]1(C)C(C)C	86166106	HMBQFCJPPAEBIC-WDEREUQCSA-N	200.278	2.143	30	40	BEEB	
O=C[C@H]1CCN(Cc2ccccc2Cl)C1	95098389	UWIIGWKJSRKDAE-JTQLQIEISA-N	223.703	2.361	30	40	BEEB	
COc1cc(OC)c(OC)c([C@@H]2C[C@H]2C=O)c1	96530119	XZFXRJFIYFRGEP-WCBMZHEXSA-N	236.267	2.015	30	40	BEEB	
CCc1cccc2c1N(C)C(=O)[C@H]2CC#N	218747697	CIPKTQICQNPBQN-NSHDSACASA-N	214.268	2.223	30	40	BEEB	
C=CCN[C@@H]1CCN(Cc2ccccn2)C[C@H]1C	249173714	DALGVJGGVHEDMY-UKRRQHHQSA-N	245.370	2.068	30	40	BEEB	
CC1(C)OB(C23CC(C(=O)O)(C2)C3)OC1(C)C	575441191	YHZXAMOCZAIVKD-UHFFFAOYSA-N	238.092	2.088	30	40	BEEB	
OC1(C#CBr)CCCCC1	78195	SNMGSXAAVQCPGL-UHFFFAOYSA-N	203.079	2.037	30	40	BEEB	
C#CCc1c(C)nc(-c2ccc(C)cc2)[nH]c1=O	1391357	VHEKNIAIMRUHMI-UHFFFAOYSA-N	238.290	2.229	30	40	BEEB	
C=CCNc1nnc(S[C@@H](C)C#N)s1	5784204	YBQYNDTXPKWMEQ-LURJTMIESA-N	226.330	2.140	30	40	BEEB	
C=CCNC(=O)[C@H](C)Nc1ccc(C)cc1C	20312764	YZUIGYRNKJMOFB-LBPRGKRZSA-N	232.327	2.406	30	40	BEEB	
CC[C@@H](C)[C@H](C=O)NC(=O)OC(C)(C)C	26666856	YJAAJMSZVZJPOQ-BDAKNGLRSA-N	215.293	2.125	30	40	BEEB	
C/N=C(/NCC1CC1)N[C@@H](C)c1ccccc1	71804080	RPDXMRHUPKCVGG-NSHDSACASA-N	231.343	2.323	30	40	BEEB	
CC[C@H](C)CS(=O)(=O)/N=C(\O)C1CCC1	84721725	DNOUFEQPFXKFDX-QMMMGPOBSA-N	233.333	2.119	30	40	BEEB	
COc1cc(C#C[C@@H](O)C(C)C)cc(OC)c1	95632006	HKGUGXLPAFBMQP-CQSZACIVSA-N	234.295	2.072	30	40	BEEB	
CC[C@@H]1CCC[C@H](CN2CCN(CC#N)CC2)C1	97372963	NSRJMPYFDGRBMZ-CABCVRRESA-N	249.402	2.344	30	40	BEEB	
COc1ccccc1/C=N\c1ncccn1	104206120	BLOFBOPORHYANL-DHDCSXOGSA-N	213.240	2.236	30	40	BEEB	
C=CCNC(=O)NCCc1cc(C)c(O)c(C)c1	188414863	QQTBAWOVOCOJCK-UHFFFAOYSA-N	248.326	2.037	30	40	BEEB	
COC(=O)CCCCC(=O)c1cccc(C#N)c1	575361631	AGEZZDYGKMQBJJ-UHFFFAOYSA-N	245.278	2.474	30	40	BEEB	
O=C[C@]12CC=CC[C@H]1[C@@H]1CC=CC[C@H]1O2	1684246	XNYGOEGATLFFOX-WUHRBBMRSA-N	204.269	2.255	30	40	BEEB	
CC(C)(C)N/N=C/c1ccccc1[N+](=O)[O-]	3255085	MXKIMGIJUKBKDE-XYOKQWHBSA-N	221.260	2.317	30	40	BEEB	
C=CCNC(=S)NNc1ccccc1Cl	3288525	KMNSCCJDSNOQHZ-UHFFFAOYSA-N	241.747	2.317	30	40	BEEB	
Cc1ccc(/N=C2/SCC(=O)N2C)cc1C	4679626	DBQPSWMKZRKEST-OUKQBFOZSA-N	234.324	2.496	30	40	BEEB	
C=CCNC(=O)NCc1ccc(C)c(F)c1	32862636	NORHRXDXJAPZEX-UHFFFAOYSA-N	222.263	2.119	30	40	BEEB	
C=CCC(CC=C)C(=O)NC(C)(C)C#N	89620844	JVKNBFJTZYWJMW-UHFFFAOYSA-N	206.289	2.173	30	40	BEEB	
COC(=O)c1cccc(-n2cccc2C#N)c1	144919132	ATOOEYHPIJZNKM-UHFFFAOYSA-N	226.235	2.136	30	40	BEEB	
CO[C@H]1CCCC[C@H]1Nc1ccc(C#N)nc1	195535371	WNAABDKAVPSWJN-OLZOCXBDSA-N	231.299	2.323	30	40	BEEB	
CCNC(=NCc1ccc(C)s1)NCC	225528849	XUIUGBDTZDSNOT-UHFFFAOYSA-N	225.361	2.132	30	40	BEEB	
CCO/C=C(\C)C(=O)C(F)(F)Br	536959755	SSSPIOXDRNAHTR-SNAWJCMRSA-N	243.047	2.484	30	40	BEEB	
C=C(C)C(=O)O[C@@]1(C)COc2ccccc21	2362804354	OBQUAVMVBKOLDS-ZDUSSCGKSA-N	218.252	2.414	30	40	BEEB	
C=C1C=CCO[C@@]12C(=O)N(C)c1ccccc12	26897522	PTAGFPLVYUUASM-AWEZNQCLSA-N	227.263	2.001	30	40	BEEB	
CCc1ccc2c(c1)NC(=O)/C2=N\OC1CCC1	42750334	KPISGDHJBPAFFI-UHFFFAOYSA-N	244.294	2.474	30	40	BEEB	
COCCn1c(SCC#N)nc2ccccc21	58100635	JLTKKDJQPDWPMM-UHFFFAOYSA-N	247.323	2.298	30	40	BEEB	
CCc1nc2ccccc2n1/N=C/[C@H]1CCOC1	95946980	FFYAKJXESKGKMS-BTAWCLGRSA-N	243.310	2.469	30	40	BEEB	
COC(=O)COc1ccc(N=[N+]=[N-])cc1	225769557	JYZGLOQTUSUEGE-UHFFFAOYSA-N	207.189	2.180	30	40	BEEB	
CC(=O)OC(C)(C)C(=O)c1ccc(C#N)c(F)c1	575361747	CKAAYZZGRYNAOY-UHFFFAOYSA-N	249.241	2.222	30	40	BEEB	
O=C1CCCC(=O)C1=C1SCCCS1	4666722	WYBUBXXZCAWGIJ-UHFFFAOYSA-N	228.338	2.390	30	40	BEEB	
N#Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C(=O)O)N2	8419667	ZYKBPAQAASAOOZ-GIPNMCIBSA-N	240.262	2.097	30	40	BEEB	
C=C(C)C(=O)OCC(Cl)(Cl)Cl	5158182	IUGNCEABJSRDPG-UHFFFAOYSA-N	217.479	2.476	30	40	BEEB	
CC(C)NC(=S)Nc1ccc(CC#N)cc1	7369106	ZYVVNXGJRYLORQ-UHFFFAOYSA-N	233.340	2.447	30	40	BEEB	
C#CC[C@@H](C)OC(=O)c1cc(C(C)C)nn1C	83786019	YDNQOSSJIOZFDZ-SNVBAGLBSA-N	234.299	2.112	30	40	BEEB	
COc1cccc(B2OC(C)(C)C(C)(C)O2)c1C	196511100	WFZZMEOXDLWFHI-UHFFFAOYSA-N	248.131	2.303	30	40	BEEB	
CCOC(=O)/C(=C\c1cccc(C#N)c1)C(C)=O	5722770	REJMGENXLYEPRA-JYRVWZFOSA-N	243.262	2.094	30	40	BEEB	
C=CC1(c2ccc(OC)cc2)OCCCO1	1644405	SMIIKDAIGAASSK-UHFFFAOYSA-N	220.268	2.471	30	40	BEEB	
C=C(C)C(=O)OCC[N+](C)(C)Cc1ccccc1	5158223	ILWNQJSSTDJSJX-UHFFFAOYSA-N	248.346	2.382	30	40	BEEB	
N#Cc1ccc(NC(=O)CCn2cccc2)cc1	21016515	SRXSSSXFNVNCEF-UHFFFAOYSA-N	239.278	2.389	30	40	BEEB	
C=CCNC(=O)c1c[nH]c2ccccc12	35134626	HOGLTOIIKHWQAD-UHFFFAOYSA-N	200.241	2.084	30	40	BEEB	
N#Cc1ccc(CC(=O)Nc2cccnc2)cc1	70158704	WFCKVKBLSHMCLM-UHFFFAOYSA-N	237.262	2.134	30	40	BEEB	
Cc1ccccc1N/C(N)=N/CC[C@H]1CCCO1	72272425	SCSMRXZPGCILOR-GFCCVEGCSA-N	247.342	2.291	30	40	BEEB	
C[C@@H](C#N)CNc1ncc([N+](=O)[O-])cc1Cl	96449421	JMETWVKYDUJXEG-LURJTMIESA-N	240.650	2.215	30	40	BEEB	
CC[C@@H](C)S(=O)(=O)/N=C(\O)[C@@H]1CC=CCC1	97107179	DKXMBEJBIGEADY-NXEZZACHSA-N	245.344	2.428	30	40	BEEB	
NC(=S)c1ccc(/N=C/c2ccccn2)cc1	104199374	FADCQDLFGIPUPT-CXUHLZMHSA-N	241.319	2.466	30	40	BEEB	
C=CCn1c(N2CCOCC2)nc2ccccc21	350131	FVNDLYXRMDRNKQ-UHFFFAOYSA-N	243.310	2.059	30	40	BEEB	
N#Cc1nc(-c2ccco2)oc1N1CCCC1	543235	MMAJLYJNCSDEIK-UHFFFAOYSA-N	229.239	2.406	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12	4073386	YIQKVCDNUFDAHB-HKKVUVRFSA-N	248.322	2.452	30	40	BEEB	in-vitro
N#CCc1nc(-c2ccccn2)cs1	19477045	QTYMBXHCKHKRGR-UHFFFAOYSA-N	201.254	2.271	30	40	BEEB	in-vitro
Cc1ccc(S(=O)(=O)OC=C(F)F)cc1	34586706	ZQLLPWMNXQYESO-UHFFFAOYSA-N	234.223	2.438	30	40	BEEB	
N#C[C@@H](C(=O)C1CC1)c1cccc(F)c1	36931241	ANJMRPWJUUUWMP-LLVKDONJSA-N	203.216	2.412	30	40	BEEB	
COc1ccc2nnc(C#N)c(Cl)c2c1	45928985	IUWOUQIKBJGABL-UHFFFAOYSA-N	219.631	2.163	30	40	BEEB	
N#CC1CCN(C(=O)[C@@H]2C[C@H]2c2ccco2)CC1	95957146	KERNAWSWFRDKMD-VXGBXAGGSA-N	244.294	2.145	30	40	BEEB	
C=CCC[C@@H](C)N[C@@H]1CCC[C@@]1(C)CO	97375034	BRRIMTBJBRJNGL-UPJWGTAASA-N	211.349	2.482	30	40	BEEB	
O=C1/C(=C2\Cc3cccn3C2)Cn2cccc21	104108012	OAIAUDXGLIXJSQ-ZRDIBKRKSA-N	224.263	2.039	30	40	BEEB	
O=C1C2=C(C(=O)c3cnccc31)[C@H]1C=C[C@H]2CC1	104220691	NCNRQBOCQNWNKQ-IUCAKERBSA-N	237.258	2.353	30	40	BEEB	
C=CCNc1ccc(N)cc1C(=O)OC(C)C	225455196	BANNOJJAZWGKJJ-UHFFFAOYSA-N	234.299	2.432	30	40	BEEB	
CN(C)c1ccc(/C(=N\O)C(F)(F)F)cc1	12341406	MGYZWTOQCDBJDD-NTEUORMPSA-N	232.205	2.493	30	40	BEEB	
Cc1nc(N)c(C#N)c(-c2ccncc2)c1C	19874904	VUKQZRWRXQDYHR-UHFFFAOYSA-N	224.267	2.214	30	40	BEEB	
C=CCNC(=O)c1cccc(-n2cccc2)c1	27767947	NWEBFVITBZNRSZ-UHFFFAOYSA-N	226.279	2.393	30	40	BEEB	
CCOc1ccc(C#CC(C)(C)O)cc1	39099275	PZXCWKOYEJCAEP-UHFFFAOYSA-N	204.269	2.208	30	40	BEEB	
N#Cc1c2c(c(C(F)(F)F)[nH]c1=O)CCCC2	72207591	UAWYPSWCSFLTLP-UHFFFAOYSA-N	242.200	2.144	30	40	BEEB	
O=C[C@H](c1ccccc1)C1CCOCC1	257832903	HZFSHSBGYPJVKD-CYBMUJFWSA-N	204.269	2.396	30	40	BEEB	
N#CCC1CCN(c2ncnc3[nH]ccc23)CC1	541005437	SCDFLSBMBJMVCS-UHFFFAOYSA-N	241.298	2.088	30	40	BEEB	
C=CCN/C(=N\c1ccccn1)SC	2315012	RHBZTQMDHCEIQQ-UHFFFAOYSA-N	207.302	2.208	30	40	BEEB	
FC(F)(F)C(F)(F)C(F)(F)[C@@H]1CO1	5480513	LTJNLPWVUOGYDI-REOHCLBHSA-N	212.064	2.218	30	40	BEEB	
CN(C)/C=C/C=C1\CC/C(=C\C=C\N(C)C)C1=O	13943452	BZIQULGWFPDBIZ-JRXATRHQSA-N	246.354	2.353	30	40	BEEB	
C=C(Cl)COC(=O)c1n[nH]c2ccccc12	16210033	GVVZVPGLEVAQQO-UHFFFAOYSA-N	236.658	2.472	30	40	BEEB	
Cc1c(C(=O)O)oc2c1/C(=N\O)CC(C)(C)C2	18059787	PAZUVWJISNOXFV-QPEQYQDCSA-N	237.255	2.437	30	40	BEEB	
Cc1ccsc1C(=O)N(C)CCC#N	19833789	HPPJFBQHPKQFQF-UHFFFAOYSA-N	208.286	2.042	30	40	BEEB	
C/C(=N/NC(N)=S)C1=CC(C)(C)CCC1	20714275	CDMHOLLNJGOOFD-JYRVWZFOSA-N	225.361	2.332	30	40	BEEB	
COc1ccc(Cl)cc1C#CCCO	37470439	IZULBUBCGKUBCU-UHFFFAOYSA-N	210.660	2.083	30	40	BEEB	
C=C(C)CN(CC)Cc1nc(C2CC2)no1	44995960	KTQMCWYQYXSPME-UHFFFAOYSA-N	221.304	2.345	30	40	BEEB	
C[C@H]1NOC(=O)[C@H]1/N=N/c1cccc(Cl)c1	73292315	IHDMFEMOJNFNTD-PFDFUCPSSA-N	239.662	2.242	30	40	BEEB	
CO[C@@H]1CCC[C@@H]1OC(=O)c1ccccc1C#N	95944871	RCAWFSGIBLMNGN-OLZOCXBDSA-N	245.278	2.283	30	40	BEEB	
C=CCN1CCN(C(C)=O)C[C@H]1c1ccccc1	205683446	APSAVDDKZZFXQY-HNNXBMFYSA-N	244.338	2.078	30	40	BEEB	
CC1(C)OCC=C1B1OC(C)(C)C(C)(C)O1	206183561	SZAWSBLQUZPAMZ-UHFFFAOYSA-N	224.109	2.353	30	40	BEEB	
CCOc1ccc(-n2nc(C)c(C#N)c2N)cc1	233804423	KWHJNCSTFVVSAT-UHFFFAOYSA-N	242.282	2.033	30	40	BEEB	
C[Si](C)(C)C#Cc1cnn(C2CCOCC2)c1	1857794685	KGXNFXMTPKJRGA-UHFFFAOYSA-N	248.402	2.464	30	40	BEEB	
C#Cc1cccc(NC(=O)c2cccnc2)c1	41636971	UHVYWRGJOPYSTP-UHFFFAOYSA-N	222.247	2.315	30	40	BEEB	
N#CCCN1CC[C@@H](c2ccccc2)C1	50266848	SRVYSDUENQJXPJ-CYBMUJFWSA-N	200.285	2.390	30	40	BEEB	
CC(=O)C1=C(C)N[C@H](C)[C@@H]2Oc3ccccc3[C@H]12	253577029	WOGXSXGAPODTBE-ZWZTZDBGSA-N	243.306	2.386	30	40	BEEB	
COc1ccc(OC)c(C#C[C@@H](O)C(C)C)c1	95632981	RCHWCYTYYIKAQR-CYBMUJFWSA-N	234.295	2.072	30	40	BEEB	
C/C=C/C(=O)c1ccc(OC)cc1OC	196186705	AFVCLFVLBATQPR-SNAWJCMRSA-N	206.241	2.463	30	40	BEEB	
c1ccc2c(c1)CCC/C2=N/OC[C@@H]1CO1	17187343	UICICMUEDFNVNQ-IVPXEPLCSA-N	217.268	2.142	30	40	BEEB	
C=CCNC(=O)COc1cc(C)ccc1Cl	12906557	LXQCYMMXHXPTTD-UHFFFAOYSA-N	239.702	2.329	30	40	BEEB	
COC(=O)/C=C/C(=O)c1ccc(Cl)cc1	1398613	WKRNZICCAQRRLP-VOTSOKGWSA-N	224.643	2.252	30	40	BEEB	
C=CCOc1ccc(/C=C/C(=O)O)cc1OC	3887623	XCJIINFOALCIPH-FNORWQNLSA-N	234.251	2.358	30	40	BEEB	
O=C(NO)c1cc(Cl)cc(Cl)c1	6270351	CTURQMWEQBFFNM-UHFFFAOYSA-N	206.028	2.112	30	40	BEEB	in-vitro
CC[C@H]1S/C(=N\c2ccccc2)NC1=O	6870760	HVYWOMFMDUXLSS-SECBINFHSA-N	220.297	2.316	30	40	BEEB	
C[C@H](CC#N)n1ccc(C(F)(F)F)n1	12394479	IFMKIPVORIETSY-ZCFIWIBFSA-N	203.167	2.377	30	40	BEEB	
C#CC[C@@H](C)OC(=O)c1ccccc1OC	83789100	YBUKLCOHWRNQLM-SNVBAGLBSA-N	218.252	2.264	30	40	BEEB	
CC(=O)Nc1sc(C(C)=O)c(C)c1C#N	95952461	GVEHXUKFIWZJPB-UHFFFAOYSA-N	222.269	2.089	30	40	BEEB	
C=CCOc1cc(OC)cc(OC)c1/C=N/O	100335368	KBBQCVXDZYOHML-MDWZMJQESA-N	237.255	2.077	30	40	BEEB	
C[C@@]12CCN(Cc3ccccc3)C[C@H]1O2	242574986	NNYIWPJHGHKXFZ-CHWSQXEVSA-N	203.285	2.050	30	40	BEEB	
C=CCOC(=O)C(Cl)(Cl)Cl	1675722	LJQCONXCOYBYIE-UHFFFAOYSA-N	203.452	2.086	30	40	BEEB	
O/N=C(\c1ccccc1)c1cc(O)ccc1O	5946170	JWGKUAYCNSMLSH-BUHFOSPRSA-N	229.235	2.324	30	40	BEEB	
COc1ccc(N)cc1-c1ccc(C#N)o1	45920996	RVLNAGSQOCNOOK-UHFFFAOYSA-N	214.224	2.409	30	40	BEEB	
N#CCN1CCC[C@H](CN2CCCCCC2)C1	65605763	ZDQRMIXOMTUPAN-CQSZACIVSA-N	235.375	2.098	30	40	BEEB	
Cc1cccc(N/C(N)=N\CC(C)(C)N(C)C)c1	69947814	DUJVMSMQLMKKKT-UHFFFAOYSA-N	248.374	2.062	30	40	BEEB	
C=CCN(C/C=N/O)C(=O)OCc1ccccc1	95079952	USNPGPXWVWTJSS-RIYZIHGNSA-N	248.282	2.271	30	40	BEEB	
COc1ccc(C#C[C@H](O)C(C)C)cc1F	95632238	QNMHSGSZHXHENG-LBPRGKRZSA-N	222.259	2.203	30	40	BEEB	
CN(C)CC#Cc1ccc(Cl)c(F)c1	95633378	LCTFAWNEZNIHLT-UHFFFAOYSA-N	211.667	2.392	30	40	BEEB	
CC[C@H]1S[C@@H](C)C/C(=N/NC(N)=S)[C@@H]1C	100162183	UAUHIFSBKYNFHU-YIJLTBQWSA-N	245.417	2.116	30	40	BEEB	
CC(C)CC(=O)[C@H](C#N)C(=O)Nc1ccccc1	101996663	RCOQDRXJEXZQLS-LBPRGKRZSA-N	244.294	2.380	30	40	BEEB	
C[Si](C)(C)C#CC1=CCCC12OCCO2	169808137	QCKFWFKPKKPVHL-UHFFFAOYSA-N	222.360	2.331	30	40	BEEB	
COC(=O)c1ccc(C#Cc2ccccc2)o1	50307	XBGYVGZZCQDFDV-UHFFFAOYSA-N	226.231	2.466	30	40	BEEB	
C=CCn1c(C)cc(=O)n2c3ccccc3nc12	13637007	FQMYNKCFGYEASI-UHFFFAOYSA-N	239.278	2.144	30	40	BEEB	
CC(/C=C/c1ccc(C)cc1)=N/NC(N)=S	17140384	LFISQTCRNBSZNE-OMPPTPSCSA-N	233.340	2.217	30	40	BEEB	
C[C@@H](Sc1ccc(C#N)cc1)C(=O)O	19867361	OOWMGGUFCSGNOW-SSDOTTSWSA-N	207.254	2.123	30	40	BEEB	in-vitro
N#C[C@H]1CC(c2cccc(Cl)c2)=NO1	34929349	XGFNKGUILXGODZ-SECBINFHSA-N	206.632	2.357	30	40	BEEB	
C/C=C(C)\C=N/NC(=S)N/N=C/C(C)=C/C	35108779	VKKBIRXLLDWTPL-PJOIZRKLSA-N	238.360	2.355	30	40	BEEB	
C=CCNC(=O)N(C1CCCC1)C1CC1	81672649	PEAMMQZYOUBCKI-UHFFFAOYSA-N	208.305	2.289	30	40	BEEB	
COc1ccc(Cl)cc1C#CC[C@H](C)O	95631551	HFXKGQNSOJHSJL-VIFPVBQESA-N	224.687	2.471	30	40	BEEB	
C[C@@H]1[C@H]2C[C@H]([C@H](CN(C)C)/C2=N/O)C1(C)C	100315163	RBUXPEMEPZKZHZ-YVWDLPEFSA-N	224.348	2.306	30	40	BEEB	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@@H]3CC=C[C@H]32)C1(C#N)C#N	102943991	CYSTZUCLHDKJNU-NDBYEHHHSA-N	246.273	2.062	30	40	BEEB	
N#Cc1cncc(Oc2ccccc2CO)c1	685937852	WVRBJOHNCUMMTE-UHFFFAOYSA-N	226.235	2.238	30	40	BEEB	
C=CCNC(=S)N1[C@H](C)CCC[C@H]1C	6795007	KEIBGRPAMMGYOH-NXEZZACHSA-N	212.362	2.310	30	40	BEEB	
Cc1cc(C)nc(N/N=C2\C[C@H]3C=CC[C@H]23)n1	7891162	ZKPKWTXPFZNMJW-KEXRMMFASA-N	228.299	2.457	30	40	BEEB	
Oc1ccccc1/C=N\N=C/c1ccco1	12495445	HQSCCLHQZAVYPN-QKPPEBSVSA-N	214.224	2.438	30	40	BEEB	
CN[C@H](C#N)c1ccc(OC(F)(F)F)cc1	20378269	PBRIMQYVJVXCQE-SECBINFHSA-N	230.189	2.369	30	40	BEEB	
CCC(=O)[C@H](C#N)c1ccccc1OC	36931164	BRPLMIBVDOJEOA-SNVBAGLBSA-N	203.241	2.281	30	40	BEEB	
C=C(C)C(=O)Nc1ccc([N+](=O)[O-])cc1	39641711	DPNRVEROTZRVQP-UHFFFAOYSA-N	206.201	2.109	30	40	BEEB	
N/C(Cc1ccccc1)=N/Cc1ccco1	72220759	BJSIMUSXOOJOSY-UHFFFAOYSA-N	214.268	2.380	30	40	BEEB	
C[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)CCC(C)(C)C	84686938	SRRQCAASHVZSJV-IUCAKERBSA-N	247.360	2.365	30	40	BEEB	
N#Cc1cc(Cl)c(Br)cn1	88190167	TXTOPSRIDSCHBU-UHFFFAOYSA-N	217.453	2.369	30	40	BEEB	in-vitro
C=CCN(C)S(=O)(=O)c1cccc(Cl)c1	89340307	UTCGVWGAXRSPNB-UHFFFAOYSA-N	245.731	2.147	30	40	BEEB	
C=CCNc1nc2c(s1)C(=O)CCC2	95942017	HDYGEWNQHADVQD-UHFFFAOYSA-N	208.286	2.260	30	40	BEEB	
C[C@H]1OCC[C@H]1Sc1ccc(C#N)cn1	95973761	VJBHOHZMRIHZQV-PSASIEDQSA-N	220.297	2.223	30	40	BEEB	
C[C@@H](CC#N)N1CC[C@H](CNc2ccccn2)C1	97200709	YYTHCYZDZCZJND-QWHCGFSZSA-N	244.342	2.118	30	40	BEEB	
CCOc1c(C#N)cc(F)cc1[N+](=O)[O-]	225286283	ZCVNYZWOLCITJU-UHFFFAOYSA-N	210.164	2.004	30	40	BEEB	
N#C[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1	11894283	LGPAFAXFONLPFD-ZETCQYMHSA-N	238.649	2.356	30	40	BEEB	
Nc1ccccc1/C=N\N=C/c1ccccc1N	15986113	VGJHJGQIUUCBNW-XFQWXJFMSA-N	238.294	2.304	30	40	BEEB	
N#Cc1ccnc(Nc2ccc3c(c2)OCO3)c1	19966708	GRBLSAZHLNSSIC-UHFFFAOYSA-N	239.234	2.426	30	40	BEEB	
COc1cccc(-n2ccnc2SCC#N)c1	22886260	WYDLXOQIXYIOOD-UHFFFAOYSA-N	245.307	2.497	30	40	BEEB	
COc1cc(F)ccc1-c1ccc(C#N)c(=O)[nH]1	31817318	GCFVMNWDTPOPLZ-UHFFFAOYSA-N	244.225	2.061	30	40	BEEB	
COc1cccc(C(=O)c2ccc(C#N)cc2)n1	45028735	RPNPPBQTTXDDEY-UHFFFAOYSA-N	238.246	2.193	30	40	BEEB	
C=CCN1C(=O)/C(=N\O)c2cc(C)cc(C)c21	46084942	ZJJHXUDXOZQRJG-KAMYIIQDSA-N	230.267	2.014	30	40	BEEB	
CN(C)[C@@]12CCC[C@@H](C1)C1=C(CCCC1=O)O2	68564692	FJFQCTYOTGXAJY-IINYFYTJSA-N	235.327	2.472	30	40	BEEB	
C[C@](CO)(NCCCC#N)C1CCCCC1	76020073	IIOHTVNSIAAYMV-CYBMUJFWSA-N	224.348	2.211	30	40	BEEB	
C[C@H](NCC#N)c1ccc(OC(F)F)cc1	96490978	KHTBUVJXUXPMKQ-QMMMGPOBSA-N	226.226	2.462	30	40	BEEB	
N#CCCCN[C@H]1CCCC[C@@H]1n1cccn1	97101735	OQKHHWSDFZVYOK-STQMWFEESA-N	232.331	2.260	30	40	BEEB	
Cn1cc(NC(=O)c2ccc(N=[N+]=[N-])nc2)cn1	108512776	SFSOQTCNTNFMSL-UHFFFAOYSA-N	243.230	2.009	30	40	BEEB	
CC[C@H](CC#N)OC(=O)c1c(C)noc1C	188052461	IIIZKWCCEAYCIH-SECBINFHSA-N	222.244	2.141	30	40	BEEB	
CC(C)Cn1c(C#N)cc(N)c1N1CCCC1	225864515	HDPVRIXSHQSYTM-UHFFFAOYSA-N	232.331	2.198	30	40	BEEB	
CSC1=CC(=O)c2ccccc2C1=O	1694282	GGFFBRRZAKLGFX-UHFFFAOYSA-N	204.250	2.313	30	40	BEEB	biogenic
C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@H]1C=CC(=O)[C@@]12C	5411757	DVCXNIHYLQWNNZ-MSLYASJMSA-N	248.322	2.355	30	40	BEEB	biogenic
C=C(C)CNC(=S)N1CCCC[C@H]1C	6468160	MBUMOOLRZNAAGF-SNVBAGLBSA-N	212.362	2.311	30	40	BEEB	
CC(C)/N=C1\SC[C@](C)(/C=N/O)S1	12417134	APMJQTKCTQKPFR-CGVZXWTNSA-N	218.347	2.450	30	40	BEEB	
C[C@H]1C[C@@H](C(F)(F)Cl)n2ncc(C#N)c2N1	20616877	BCKPVACWWMEOIE-FSPLSTOPSA-N	246.648	2.332	30	40	BEEB	
C=C(C)CN1CCCC[C@@H]1Cn1cccn1	69771462	TZRMIDRYQYADHW-CYBMUJFWSA-N	219.332	2.314	30	40	BEEB	
COC(=O)C(=O)/C=C/c1cccc(Cl)c1	91294562	DEGHGCFUXGDZGK-AATRIKPKSA-N	224.643	2.095	30	40	BEEB	in-vitro
C#CC[C@H](OC(=O)c1cn(C)nc1C)C(C)(C)C	97165994	ILTIXDOCOWIFJJ-LBPRGKRZSA-N	248.326	2.323	30	40	BEEB	
C#C[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1	244947619	DTHXBYFRDCALDU-NXEZZACHSA-N	209.289	2.313	30	40	BEEB	
COc1ccc(C[C@H](C)C=O)cc1OC	2046157	ATRXZVTXBSGFHZ-VIFPVBQESA-N	208.257	2.081	30	40	BEEB	
C[C@H](NC[C@H](C#N)CCC#N)c1ccccn1	23675589	QJQHNLFTAFKISJ-RYUDHWBXSA-N	228.299	2.176	30	40	BEEB	
COc1cc(CC#N)ccc1OC(F)F	4206191	KGGCQRVATOPOOI-UHFFFAOYSA-N	213.183	2.363	30	40	BEEB	in-vitro
N#CC1CCN(C(=O)c2cccc(F)c2)CC1	32016172	TXMPEFAUIPTHAP-UHFFFAOYSA-N	232.258	2.201	30	40	BEEB	
N#Cc1c(-c2ccccc2F)cc[nH]c1=O	41227488	UUCFLASJUPWEIX-UHFFFAOYSA-N	214.199	2.053	30	40	BEEB	
Cc1ccoc1C(=O)OCC1(C#N)CCOCC1	97235812	PWZFAPZGYSMPCW-UHFFFAOYSA-N	249.266	2.065	30	40	BEEB	
C[C@H]1CCCCN1[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2	257345291	PHTSPGAVWDOLNO-MXLGEYHVSA-N	222.332	2.490	30	40	BEEB	
C=C[C@H](C)OC(=O)c1ccc(NC(C)=O)cc1	187550968	HJFNQYIRGDZNHY-VIFPVBQESA-N	233.267	2.376	30	40	BEEB	
C[C@H](CC#N)N1CC[C@@H](CN2CCCCC2)C1	195531450	OZDBRHIAFNOZLX-KGLIPLIRSA-N	235.375	2.096	30	40	BEEB	
C[C@@H](C#N)OC(=O)c1cc2ccccc2[nH]1	5531197	DYOZWJKOVIGTFU-QMMMGPOBSA-N	214.224	2.237	30	40	BEEB	
CC(C)=NNc1ccc(NN=C(C)C)nn1	5283329	GIKPRPUBVFLNGK-UHFFFAOYSA-N	220.280	2.092	30	40	BEEB	
O=C1/C(=C\Oc2ccc(F)cc2)N2CCC1CC2	1640673	ZVYIHCRICITZFO-UKTHLTGXSA-N	247.269	2.341	30	40	BEEB	
NC(=O)c1ccccc1/N=C/c1cccc(O)c1	297915	PESOSUFSXBILOI-CXUHLZMHSA-N	240.262	2.242	30	40	BEEB	
O=C1CCC/C1=C/Nc1ccc(O)cc1	2395168	NGIAUSZHCAKKIZ-HJWRWDBZSA-N	203.241	2.441	30	40	BEEB	
C=CCNC(=O)CSc1ccc(OC)cc1	3125517	HGDXFJXZBFTLHL-UHFFFAOYSA-N	237.324	2.090	30	40	BEEB	
N#C[C@@H]1CCC[C@H](C#N)N1Cc1ccccc1	12402926	HYOKFAVTFNEWSQ-OKILXGFUSA-N	225.295	2.457	30	40	BEEB	
FC(F)(F)c1ccccc1OC[C@H]1CO1	22171522	RKCRMVILALALDZ-SSDOTTSWSA-N	218.174	2.483	30	40	BEEB	in-vitro
CCO/C=C/C(=O)c1cccc(C#N)c1	69637379	LMUJZCVLQPTLCD-VOTSOKGWSA-N	201.225	2.291	30	40	BEEB	
CCOC(=O)[C@]1(CC)OC1(CC)CC	86166126	JOZVTSQBYKXGLW-NSHDSACASA-N	200.278	2.287	30	40	BEEB	
C#C[C@H](C)OC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1	96442428	YFHZNQXBMPOHIM-BIMULSAOSA-N	232.254	2.494	30	40	BEEB	
N#Cc1nccn1Cc1cc(F)cc(F)c1	97918359	HLWPETMHFZNFAO-UHFFFAOYSA-N	219.194	2.081	30	40	BEEB	
Cn1cc(/C=C2/Cc3ccccc3C2=O)cn1	98054274	IANJSIZLJSATMW-SDQBBNPISA-N	224.263	2.243	30	40	BEEB	
c1ccc(CN2CCC[C@@H]2[C@@H]2CO2)cc1	217532528	HFUJCVASVOYEHA-OLZOCXBDSA-N	203.285	2.050	30	40	BEEB	
C=CC1CCN(C(=O)[C@@H](N)c2ccccc2)CC1	225484944	GWBCUOFWZWWPSG-AWEZNQCLSA-N	244.338	2.111	30	40	BEEB	
C=CCNCc1cc2cc(C)cc(C)c2[nH]c1=O	4130499	ZPMMUBBQGZGJRS-UHFFFAOYSA-N	242.322	2.421	30	40	BEEB	
O/N=C1\CCC=CCC[C@@H]1n1cccn1	18088745	WIZUXVHIYSYBHW-SFSBHYDZSA-N	205.261	2.385	30	40	BEEB	
CN(CCC#N)c1ccc(/C=C/C(=O)O)cc1	20527101	QJHZVLQNKAIRKM-VMPITWQZSA-N	230.267	2.134	30	40	BEEB	
COC(=O)[C@H]1O[C@]1(C)c1ccc(C)c(C)c1	59442372	SRNKYVMBDRUAEX-DGCLKSJQSA-N	220.268	2.090	30	40	BEEB	
C#CCNc1cccc(CN(CC)C(C)=O)c1	85272146	OQZIDHMPPLBQCY-UHFFFAOYSA-N	230.311	2.100	30	40	BEEB	
CO/N=C1\C[C@]2(C(=O)O)CC[C@@]1(C)C2(C)C	85398686	YTCOFQCTENDHOM-DQSXNGOJSA-N	225.288	2.290	30	40	BEEB	
N#Cc1cccnc1Sc1ccncc1	94614199	ZXOQSDWJZAUIKL-UHFFFAOYSA-N	213.265	2.499	30	40	BEEB	
CC(C)=Nc1ccccc1[C@@H]1COC(=O)C1=N	101400186	ORWIWDXDSPWMIL-JTQLQIEISA-N	230.267	2.459	30	40	BEEB	
CN(C)C(=NCCC1CCCC1)N(C)C	195529966	RGJYGUCRWJHESD-UHFFFAOYSA-N	211.353	2.046	30	40	BEEB	
CC(CCC(=O)O)=NNc1ccccc1	254396965	KBIUZPWRIZWXRB-UHFFFAOYSA-N	206.245	2.339	30	40	BEEB	
C=CCN1C(=O)N/C(=C/c2sccc2C)C1=O	409135627	QPKMVLKLHVHUGG-VQHVLOKHSA-N	248.307	2.135	30	40	BEEB	
C/C(=N/O)c1sc(=S)n(C)c1C	524733209	FOIYIQXBDFTHOD-YWEYNIOJSA-N	202.304	2.323	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](O)CCC(=C)[C@H]3C[C@@H]12	5663280	GAUPAOVCTWBVKC-PFFFPCNUSA-N	248.322	2.211	30	40	BEEB	
N/C(Cc1nc(-c2ccccc2)cs1)=N\O	13534851	AGYSEFSWWGRKEB-UHFFFAOYSA-N	233.296	2.099	30	40	BEEB	
N#Cc1ccc2c(Br)n[nH]c2c1	42689665	IOYPSDOJNPATCW-UHFFFAOYSA-N	222.045	2.197	30	40	BEEB	in-vitro
C=CCn1nc(C)c(Cl)c1C(=O)OCC	72226909	BFXFUPYSLLRNMU-UHFFFAOYSA-N	228.679	2.208	30	40	BEEB	
C#C[C@H](N)c1c(C)nn(-c2ccccc2)c1Cl	85399489	ZUUMFXABAXEILF-NSHDSACASA-N	245.713	2.467	30	40	BEEB	
CC(C)(C)c1ccc(C(=O)NC[C@@H]2CO2)cc1	95096854	FAZLOONGZRJQID-GFCCVEGCSA-N	233.311	2.113	30	40	BEEB	
O=C[C@H]1CCc2ccccc2N1CC1CC1	96510404	WXIAICGEGBUAHW-CYBMUJFWSA-N	215.296	2.417	30	40	BEEB	
CC(C)(C)OC(=O)N[C@@H]1[C@@H](C=O)[C@H]2CC[C@@H]1C2	98096005	UQRDWBUTDRBGSD-VLEAKVRGSA-N	239.315	2.125	30	40	BEEB	
C=C1C[C@]2(CC3[C@H]4CC2C[C@H]3C4)OC1=O	104103832	PHRLVEVLCGKUDL-FTBBNNEHSA-N	204.269	2.294	30	40	BEEB	
C#CCCCNC(=O)N[C@@H](CC)CC=C	252501938	UMCXYKWIAGGCDB-NSHDSACASA-N	208.305	2.054	30	40	BEEB	
Cc1cc(N=C2C=CC(=O)C=C2)ccc1O	4416661	AHRBKLAMEDLRHI-UHFFFAOYSA-N	213.236	2.468	30	40	BEEB	
CO[C@@H]1C=C(OCc2ccccc2)C(=O)C1	34415975	BPJAGYGFIWGNPF-NSHDSACASA-N	218.252	2.075	30	40	BEEB	
C#CCOc1c(Cl)cc(Cl)cc1CO	35662672	QEVOXGNBJJZIGF-UHFFFAOYSA-N	231.078	2.498	30	40	BEEB	
C[C@H](CCO)Nc1ccc(C#N)c(Cl)c1	77226164	FGFCXWHOHGRYBH-MRVPVSSYSA-N	224.691	2.394	30	40	BEEB	
CO[C@H](C)CCOC(=O)c1cccc(CC#N)c1	96442890	UIWNQASKIGJZSE-LLVKDONJSA-N	247.294	2.334	30	40	BEEB	
CC(=O)/C(=N/O)c1nc2ccccc2s1	100299924	IJMBKLLMBXLBLX-XFXZXTDPSA-N	220.253	2.064	30	40	BEEB	
C1C2C[C@@H]3C(/C2=N/N=C2/C4C[C@@H]5C2[C@@H]5C4)[C@@H]13	100366851	YIUDXEPKYDDLNI-CMGFWSPDSA-N	212.296	2.355	30	40	BEEB	
OCC(F)(F)[C@@H](F)C(F)(F)C(F)(F)Cl	2530817	ADUBAWNWJNFSEQ-UWTATZPHSA-N	248.525	2.419	30	40	BEEB	
COP(=O)(Cc1ccoc1C#N)OC	31830376	DWMZBQHSCHXFAT-UHFFFAOYSA-N	215.145	2.137	30	40	BEEB	
CN1C(=O)/C(=N\O)c2ccc(Cl)c(Cl)c21	38869249	IGTXKVJLOUTKNB-GHXNOFRVSA-N	245.065	2.148	30	40	BEEB	
N#Cc1ccc2c(c1)C[C@H](CN=[N+]=[N-])O2	45289069	ZLXOSESSTLKMFL-SECBINFHSA-N	200.201	2.172	30	40	BEEB	
C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C#N	68592081	DFZYOAIWAGMKET-DTWKUNHWSA-N	240.303	2.270	30	40	BEEB	in-vitro
C[C@@H](C#N)OC(=O)C[C@@H](C)c1ccncc1	84636852	NEQQXOGJQWPILH-ZJUUUORDSA-N	218.256	2.030	30	40	BEEB	
COC(=O)[C@H]1O[C@]1(C)c1ccc(F)c(Cl)c1	85657657	JQBVIZCXTWFLRQ-MWLCHTKSSA-N	244.649	2.266	30	40	BEEB	
CNc1cc(Br)cc(C#N)c1	90505390	QDEPCRANUYFKRR-UHFFFAOYSA-N	211.062	2.362	30	40	BEEB	
CCC(=O)OCC#Cc1ccc(F)c(F)c1	95631859	OUAPFCNMJLIUSA-UHFFFAOYSA-N	224.206	2.270	30	40	BEEB	
COc1ccc(F)cc1C#CC1(O)CCCC1	95633662	BOCNMOAPNGVQQS-UHFFFAOYSA-N	234.270	2.491	30	40	BEEB	
COC[C@@H](NCc1ccc(F)c(C#N)c1)C1CC1	97110068	VRJHRZCLWCKFQC-CQSZACIVSA-N	248.301	2.212	30	40	BEEB	
C=CCNc1nn(-c2ccccc2C)nc1C#N	256046712	HPMZBGNDTATRFH-UHFFFAOYSA-N	239.282	2.045	30	40	BEEB	
CCOC(=O)[C@H](C#N)/C=N\c1ccccc1	100330004	JNETWBWHRKUXBF-AHEVQNHNSA-N	216.240	2.092	30	40	BEEB	
CC1(C)C(=O)[C@@]2(Br)CC[C@@]1(C=O)C2	103708464	PEYSPLXOZCTTJN-VHSXEESVSA-N	245.116	2.098	30	40	BEEB	
CSC(=NC=[N+](C)C)Nc1ccccc1	1395922	LSIPRERFGOLUIE-UHFFFAOYSA-O	222.337	2.118	30	40	BEEB	
CCc1cccc2c(C#N)cn(CC(=O)OC)c12	409198703	DCZCDUFNCLYZKP-UHFFFAOYSA-N	242.278	2.248	30	40	BEEB	
COC1=CC(=O)[C@H](C#N)[C@H](c2ccccc2)C1	4266629	BGEZWGNTAILIBK-QWHCGFSZSA-N	227.263	2.413	30	40	BEEB	biogenic
C=CCn1c(C(C)=O)cc(C=O)c1CC	78404394	YEQZNDJHVRWICR-UHFFFAOYSA-N	205.257	2.252	30	40	BEEB	
C#CCNC(=O)c1cn(CC)c2ccccc12	48382092	AXZQGGBLVHSTNW-UHFFFAOYSA-N	226.279	2.024	30	40	BEEB	
Cc1ccc(C(=O)c2cccc(C#N)c2)cn1	45029072	CHBVTVQJDBKCJG-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
CSc1ccc(C#N)cc1NCCCO	95965286	FKXKYORUCOAPQY-UHFFFAOYSA-N	222.313	2.074	30	40	BEEB	
CCOC(=O)[C@@](O)(C#CC(C)C)C1CCCC1	5575387	WOTSDFUMBKNWGJ-CQSZACIVSA-N	238.327	2.130	30	40	BEEB	
C#CCN1C(=O)S/C(=C\c2cccs2)C1=O	5826384	JEWXANCAEIBYED-CLFYSBASSA-N	249.316	2.418	30	40	BEEB	
Cc1cccc(/C(=C\C=[N+](C)C)N(C)C)c1	16348916	IGYYUHTWUGVVAT-UHFFFAOYSA-N	217.336	2.240	30	40	BEEB	
COc1ccc(-c2cc(C#N)c(N)o2)cc1	3057281	VIZBGBREQNKHGS-UHFFFAOYSA-N	214.224	2.409	30	40	BEEB	
CC[C@@H](C(C)=S)C(C#N)(C#N)C(C#N)C#N	100258020	IGXOYQVLQSGOEV-JTQLQIEISA-N	230.296	2.099	30	40	BEEB	
N#CCCn1nc(C(F)(F)F)c2c1CCC2	12394584	UGXRIIOQCFCRBR-UHFFFAOYSA-N	229.205	2.304	30	40	BEEB	
N#CCCCSc1nc(C2CC2)n[nH]1	22887732	RRIVCNSWRJNLCX-UHFFFAOYSA-N	208.290	2.078	30	40	BEEB	
C=C(Cl)COc1ccc(C(=O)NC)cc1	48345854	RVUKYOCTFGVMBV-UHFFFAOYSA-N	225.675	2.178	30	40	BEEB	
CC(C)(C#N)CCCSc1cn[nH]n1	84325895	ITVYGUGIQDTXLO-UHFFFAOYSA-N	210.306	2.227	30	40	BEEB	
CC[C@](C)(O)C#Cc1ccc(OC)c(F)c1	95632202	GOOMMSDOZIESEJ-ZDUSSCGKSA-N	222.259	2.347	30	40	BEEB	
C/C(=N\OCc1ccccc1)c1cnn(C)c1	96134008	URICWUHUZAREPI-RVDMUPIBSA-N	229.283	2.361	30	40	BEEB	
CC[C@H](C)NC=C1C(=O)CC(C)(C)CC1=O	100244287	ORRJDBSTNQQIAI-VIFPVBQESA-N	223.316	2.217	30	40	BEEB	
Cc1ccc(C)c2nc(NN)c(C#N)cc12	199760622	PBVOGWZQMLBDDR-UHFFFAOYSA-N	212.256	2.009	30	40	BEEB	
C#CCOc1c(C)cc(Cl)cc1C(=O)O	225278921	UEGAPNVSRFTCDW-UHFFFAOYSA-N	224.643	2.359	30	40	BEEB	
CN(C)/C=N/C(=O)c1ccc(Cl)cc1F	1848350238	OVBNBWFXEOSSMY-AWNIVKPZSA-N	228.654	2.209	30	40	BEEB	
CCOc1cc(/C=C/C(=O)O)ccc1OCC#N	5953485	GXTJANOXXBNJOK-GQCTYLIASA-N	247.250	2.085	30	40	BEEB	
NN/C(=N\c1ccccc1)Nc1ccccc1	6548565	FMRXTXKNPUUASI-UHFFFAOYSA-N	226.283	2.250	30	40	BEEB	
C=C(C)C/N=C(/S)N/N=C/c1ccco1	13687086	OZUJYRBYNGTRBH-KPKJPENVSA-N	223.301	2.065	30	40	BEEB	
C#CCNC(=O)[C@H](C)Sc1cccc(C)c1	49372975	ZKNVZIMDLRSVJT-NSHDSACASA-N	233.336	2.225	30	40	BEEB	
C=CCOc1cccc(NC(=O)CC#N)c1	133109551	CVCPCYGRRMJFMM-UHFFFAOYSA-N	216.240	2.104	30	40	BEEB	
C=CCc1cc(CO)cc(OCC)c1OC	409115593	KATGTAHJHCDWKI-UHFFFAOYSA-N	222.284	2.315	30	40	BEEB	
C=CCNC(=O)c1cc(OC)c2ccoc2c1	72240097	YYLKTWAYNIKHRK-UHFFFAOYSA-N	231.251	2.357	30	40	BEEB	
C=CCN(C)/N=N\c1ccc(NC(N)=O)cc1	104194103	CWFCPHNIULBUAZ-PFONDFGASA-N	233.275	2.294	30	40	BEEB	
C=C(C)[C@@H]1Cc2cc(/C=C/C(=O)O)c(O)cc2O1	4833002	BVLOYYDOKDXERE-PCAWENJQSA-N	246.262	2.370	30	40	BEEB	
COC1=CC(=O)[C@@H](C#N)[C@@H](c2ccccc2)C1	4266635	BGEZWGNTAILIBK-OLZOCXBDSA-N	227.263	2.413	30	40	BEEB	biogenic
CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@@]1(C)CO1	72207870	HRZNALAJDIZYJA-BXKDBHETSA-N	229.320	2.325	30	40	BEEB	
Cn1c(CC#N)nc2cc(Cl)ccc21	71744339	AKOQCXFWDRJRJV-UHFFFAOYSA-N	205.648	2.293	30	40	BEEB	
Cc1cc(/C=N/OCC(=O)O)c(C)n1C(C)C	226033004	CSKPVCNTEBFFRH-AWNIVKPZSA-N	238.287	2.121	30	40	BEEB	
CCCn1c(C#N)cc(N)c1Br	225889246	UNBOISWMMPSETR-UHFFFAOYSA-N	228.093	2.114	30	40	BEEB	
CCCc1[nH]ccc1C(=O)N[C@H](CC)CC#N	421859508	FQCFPQHPSFZIQH-SNVBAGLBSA-N	233.315	2.389	30	40	BEEB	
CCC[C@H](C)OS(=O)(=O)c1ccc(N)cc1	5499327	UUAAITAGCKCEJF-VIFPVBQESA-N	243.328	2.163	30	40	BEEB	
CCN(CC)c1ccc(/C=N\c2nnc[nH]2)cc1	5736497	NMKUJGAIGWRDRQ-ZROIWOOFSA-N	243.314	2.402	30	40	BEEB	
CC(C)COC(=O)[C@@H]1O[C@]1(C)c1ccccc1	1733576	JRTLLGWZVONVJE-GXTWGEPZSA-N	234.295	2.500	30	40	BEEB	
C#CCSc1nc(-c2ccccc2)n[nH]1	3135240	BOAHUXKIPLRPJN-UHFFFAOYSA-N	215.281	2.197	30	40	BEEB	
Cc1ccsc1-c1nc(S)nc(O)c1C#N	16973672	JXHFEVOXRNGWCP-UHFFFAOYSA-N	249.320	2.380	30	40	BEEB	
COc1ccc(CNC(C)(C)C#N)cc1	20177694	XUVWKFPOLSTBFK-UHFFFAOYSA-N	204.273	2.087	30	40	BEEB	
Cc1nc(C#N)c(NNc2ccccc2)o1	27026970	IUKGFEAUNIQYTD-UHFFFAOYSA-N	214.228	2.294	30	40	BEEB	
COc1cccc(/C=C/C(=O)c2cnn(C)c2)c1	49151482	CWODETIYXPNCDP-VOTSOKGWSA-N	242.278	2.325	30	40	BEEB	
C[C@H](Cc1ccccc1)C(=O)NC1(C#N)CCC1	71899402	FCGZBIYSQXQNJI-GFCCVEGCSA-N	242.322	2.428	30	40	BEEB	
CC(C)Oc1ccccc1C(=O)N[C@H](C)C#N	78557402	OUGMAOPMOICHFC-SNVBAGLBSA-N	232.283	2.116	30	40	BEEB	
C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]2O[C@@H]12	242539064	JNIKUTIXHKUVEJ-RTXFEEFZSA-N	247.294	2.042	30	40	BEEB	
N#CCC(=O)c1ncccc1C(F)(F)F	398603787	VPMTYJJRCPFEGL-UHFFFAOYSA-N	214.146	2.197	30	40	BEEB	
N#Cc1ccc(OCCN2CCCC2)cc1	11959657	CDIZHIFLNQNLOO-UHFFFAOYSA-N	216.284	2.033	30	40	BEEB	in-vitro
COC1=C/C(=N\Cl)C=C/C1=N\Cl	100584065	SWPHLJNFOOCNJH-JZKFVHIFSA-N	205.044	2.276	30	40	BEEB	
N#CCc1ccc(NC(=O)N2CCCC2)cc1	65553245	KVWZHMUYNBZECS-UHFFFAOYSA-N	229.283	2.380	30	40	BEEB	
CC#CCN[C@]1(CO)C[C@@H](C)CC(C)(C)C1	72308129	YBJLULBQTKFDRF-GXTWGEPZSA-N	223.360	2.177	30	40	BEEB	
N#Cc1cnn(Cc2ccccc2Cl)c1N	70824291	MUTDBZOTWYIUGE-UHFFFAOYSA-N	232.674	2.039	30	40	BEEB	
CCCCCn1nc(CCC)c(C#N)c1N	225835792	LJLIZDZRTGMBPA-UHFFFAOYSA-N	220.320	2.480	30	40	BEEB	
Cc1cc(CC#N)cc(Br)n1	238469924	XHWWXQRGJLPRLA-UHFFFAOYSA-N	211.062	2.219	30	40	BEEB	
C=CC[C@H](CC)NC(=O)N[C@@H]1CCSC1	253427180	WWJXEMDDZSVSFJ-VHSXEESVSA-N	228.361	2.146	30	40	BEEB	
Cc1ccc(S(=O)(=O)OC(C)(C)C)cc1	95918284	DLRDEMODNIPHMU-UHFFFAOYSA-N	228.313	2.499	30	40	BEEB	in-vitro
C[C@@H]1CCCCN1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	16609012	PHTSPGAVWDOLNO-AAJCTFJLSA-N	222.332	2.490	30	40	BEEB	
N/N=C1\c2ccccc2-c2cc(O)ccc21	16921793	HJPKVQRNIUKMAS-FYWRMAATSA-N	210.236	2.084	30	40	BEEB	
N#CC1(C#N)[C@@H](c2ccccc2)NN2C=CC=C[C@@H]21	5901667	OXBZTIUVEFGIMH-ZIAGYGMSSA-N	248.289	2.034	30	40	BEEB	
CN(Cc1ccc(C#N)cc1)c1ccc(C#N)cn1	30523391	SOONRICIUTVLES-UHFFFAOYSA-N	248.289	2.461	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)c1cccc(C)c1	40358402	VOWWOBPCCRGOCO-ZDUSSCGKSA-N	216.284	2.417	30	40	BEEB	
C=CC[C@H](O)c1ccc(OC)c(OC)c1	1561969	YCTUPEKHAZEVJP-JTQLQIEISA-N	208.257	2.313	30	40	BEEB	
CC(C)COC(=O)[C@H]1O[C@@]1(C)c1ccccc1	1733575	JRTLLGWZVONVJE-OCCSQVGLSA-N	234.295	2.500	30	40	BEEB	
CCCC1=[N+](CC(C)=O)CCn2c(C)ccc21	1753397	KMAADYHUXQJRTR-UHFFFAOYSA-N	233.335	2.001	30	40	BEEB	
CCOP(=O)(OCC)O[C@@H](C)C#N	1755584	BKZAGOCAPNLJCU-ZETCQYMHSA-N	207.166	2.096	30	40	BEEB	
C=CCNC(=S)Nc1cccc([C@@H](C)O)c1	17023758	RDNZATMMGPUHKB-SECBINFHSA-N	236.340	2.212	30	40	BEEB	
CC(C)C[C@H](/N=C/c1ccccc1O)C(=O)O	22063011	HATBSGBCPLJYAR-KYJZABPNSA-N	235.283	2.310	30	40	BEEB	
C[C@H](Nc1ccc(C#N)cn1)[C@H](C)n1cccn1	69414963	COPOARIVENJTDV-QWRGUYRKSA-N	241.298	2.211	30	40	BEEB	
CO/N=C1\C[C@@]2(C(=O)O)CC[C@]1(C)C2(C)C	85398683	YTCOFQCTENDHOM-ZSEQQEGFSA-N	225.288	2.290	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2Cc1cocn1	1776001101	GYBSKUDECOCDDN-TXEJJXNPSA-N	204.273	2.358	30	40	BEEB	
Cc1ncc([N+](=O)[O-])n1Cc1ccc(C#N)cc1	52410958	CUIWZGCDYGUYOM-UHFFFAOYSA-N	242.238	2.020	30	40	BEEB	
O/N=C\c1cc(F)ccc1Br	100046354	SOXOEIXMKVKWQH-WMZJFQQLSA-N	218.025	2.396	30	40	BEEB	
C=CCCC(=O)Nc1ccc2c(c1)OCCO2	59520223	JBFOXSHHWPKSIW-UHFFFAOYSA-N	233.267	2.363	30	40	BEEB	
C#CC1(CC)CN(C(=O)OC(C)(C)C)C1	238220392	NICSIHBXMSGFFK-UHFFFAOYSA-N	209.289	2.267	30	40	BEEB	
O=C[C@@H]1CCc2ccccc2N1CC1CC1	96510405	WXIAICGEGBUAHW-ZDUSSCGKSA-N	215.296	2.417	30	40	BEEB	
COc1cc(CC#N)cc(Br)c1O	2528065	VMARCRAWRNPBBQ-UHFFFAOYSA-N	242.072	2.229	30	40	BEEB	in-vitro
CC(C)=NNC1=NC(=O)[C@H](c2ccccc2)S1	5430898	FTOCWLVOGBQNGH-JTQLQIEISA-N	247.323	2.343	30	40	BEEB	
CCCCCCCC[C@H](NC(C)=O)C(=O)O	1570992	IFNBFNVQYOIJJC-NSHDSACASA-N	229.320	2.326	30	40	BEEB	
[O-]/[N+](=C\c1ccccc1)CC1(O)CCCCC1	1871508	GHGJTYQJRZKEHE-PTNGSMBKSA-N	233.311	2.311	30	40	BEEB	
Cc1csc(N/N=C/c2ccncc2)n1	6523536	VUFRXTQMLBVXSC-WUXMJOGZSA-N	218.285	2.293	30	40	BEEB	
Cc1nn(C)cc1/C=C/C(=O)c1ccccc1O	6527182	MTYYQRABZOEKAD-BQYQJAHWSA-N	242.278	2.330	30	40	BEEB	
CC(/C=C/c1cccc(C)c1)=N/NC(N)=S	17141566	BQFIXCOOHQGZJU-FKEISFMISA-N	233.340	2.217	30	40	BEEB	
N/N=C(\c1ccccc1)c1ccc([N+](=O)[O-])cc1	17302072	ARSSUZJVIWVJEZ-FYWRMAATSA-N	241.250	2.306	30	40	BEEB	
C=CCO[C@@H](C)C(=O)N1CCC[C@@H]1c1ccc[nH]1	69128608	FFPFMWNUJVVDNU-WCQYABFASA-N	248.326	2.269	30	40	BEEB	
COc1cccc(C(=O)O[C@@H](C)C(C)(C)C#N)n1	96483892	RDURGDIUFVRFKA-VIFPVBQESA-N	248.282	2.185	30	40	BEEB	
CCOC(=O)C(C(C)=O)=C1SCCCS1	96812	MJOUFVQJWXKTLK-UHFFFAOYSA-N	246.353	2.220	30	40	BEEB	biogenic
C=CC[N+]1(CC#Cc2ccccc2)CCOCC1	196849	HRBTUPLVPCHJSB-UHFFFAOYSA-N	242.342	2.071	30	40	BEEB	
N#Cc1cc(OC(F)(F)F)ccc1O	2541352	GOAVRYAOBXORSY-UHFFFAOYSA-N	203.119	2.162	30	40	BEEB	
C=C[C@@H]1ON(C)CCc2cc(OC)c(OC)cc21	6005381	NVFXKVZYPUYBLQ-LBPRGKRZSA-N	249.310	2.350	30	40	BEEB	
C#C[C@H](O)c1ccccc1Br	21998437	ZGTHKAPTPJHRIB-VIFPVBQESA-N	211.058	2.116	30	40	BEEB	
C=CCN(CC=C)C(=O)c1cccc(C(=O)O)c1	35347362	XZQKPENIOPUIOF-UHFFFAOYSA-N	245.278	2.199	30	40	BEEB	
CSCCN(C)Cc1ccc(F)cc1C#N	95422838	YCDBIXPLWFPNGL-UHFFFAOYSA-N	238.331	2.492	30	40	BEEB	
CCOC(=O)/C(Cl)=N/Nc1ccccc1F	100207368	CJTBOQSRJXKXAA-ZROIWOOFSA-N	244.653	2.353	30	40	BEEB	
C[C@@H](NC=C1C(=O)CC(C)(C)CC1=O)C1CC1	101018627	OPGVLAJKILMUGT-SECBINFHSA-N	235.327	2.217	30	40	BEEB	
O/N=C1/C=C(C#Cc2ccccn2)CCC1	140913531	ZWBSNTSHJZOYAE-FYWRMAATSA-N	212.252	2.374	30	40	BEEB	
CC(=O)Nc1cc2c(s1)CCC/C2=N/O	105405401	CQPSMDUEHQXKLL-WQLSENKSSA-N	224.285	2.221	30	40	BEEB	
Cc1csc([C@H](C#N)C(=O)c2ccncc2)n1	2444319	IYNXXGFYAYCLRB-SNVBAGLBSA-N	243.291	2.337	30	40	BEEB	
CCc1nc2cc(C#N)c(C#N)cc2nc1C	13844198	DZDWBYGACGODRY-UHFFFAOYSA-N	222.251	2.244	30	40	BEEB	
c1ccc(CC2CCN(C[C@H]3CO3)CC2)cc1	36047777	KZETVBNJADWALK-HNNXBMFYSA-N	231.339	2.340	30	40	BEEB	
O=S(=O)(/N=C\c1ccccc1)c1ccccc1	156053	MPNRJEPBAYEQBY-KAMYIIQDSA-N	245.303	2.494	30	40	BEEB	
Cc1ccccc1-n1c(O)cc(C)c(C#N)c1=O	5603259	LFUARTODNCPFAY-UHFFFAOYSA-N	240.262	2.032	30	40	BEEB	
C=CCN(CC=C)C[C@@H](N)c1ccccc1	20071276	RVABMTMWVAKENT-CQSZACIVSA-N	216.328	2.360	30	40	BEEB	
CC[C@@]1(C)C(=O)C=C2C(=COC(C)=C2C)[C@@H]1O	36374795	LKLDCIAUKWMSCO-KBPBESRZSA-N	234.295	2.481	30	40	BEEB	biogenic,in-vitro
C[C@H](C#N)CNC(=O)/C=C/c1ccc(F)cc1	71893489	FRKTZRQEUISPFD-LJJSCBMDSA-N	232.258	2.115	30	40	BEEB	
CC[C@](C)(O)C#Cc1cc(OC)ccc1OC	95632946	DMVQQMNGGSSOOJ-AWEZNQCLSA-N	234.295	2.216	30	40	BEEB	
CC(C)(C#N)C(=O)N1CCSc2ncccc21	98013379	NCFDAXXXQCNHMJ-UHFFFAOYSA-N	247.323	2.070	30	40	BEEB	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@@H]3CCC=C32)C1(C#N)C#N	102939360	NMDYXEJUQZVVHX-AGIUHOORSA-N	246.273	2.206	30	40	BEEB	
CC(C)NC(=S)Nc1ccc(C#N)cc1	135466429	QUALMFDZRHKVKC-UHFFFAOYSA-N	219.313	2.253	30	40	BEEB	
CC(C)c1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2	8618106	OBAKTDCRXXSGHF-UHFFFAOYSA-N	246.310	2.221	30	40	BEEB	
N#C[C@@H]1CC=CCN1CCc1ccccc1	31960357	BGYYPGOXCRIAOA-AWEZNQCLSA-N	212.296	2.383	30	40	BEEB	
C=CCn1cc(C#N)c(=O)c2cc(F)c(F)cc21	85346123	DKUSTAGLBJZQMR-UHFFFAOYSA-N	246.216	2.337	30	40	BEEB	
Cc1cc(Oc2ccc(C#N)cc2)n(C)n1	95704908	MSTCSFRUALCHAL-UHFFFAOYSA-N	213.240	2.393	30	40	BEEB	
C=C(Cl)CN1CC[C@H](CN(C)CC2CC2)C1	96447066	UHADGZYLTXVIGG-CYBMUJFWSA-N	242.794	2.403	30	40	BEEB	
C#CC[C@H](CC)NC(=O)NC1(C)CCC1	96484583	XRBLNQWEYKTUSM-JTQLQIEISA-N	208.305	2.030	30	40	BEEB	
CCOC(=O)[C@H](C#N)/N=N\c1ccccc1	100441601	ZZAUOILIPHYSIL-DZOVYVGFSA-N	217.228	2.226	30	40	BEEB	
C#CCn1c(C)nc(-c2ccccc2)c1N	100761221	JKWCUGPJXBEUMO-UHFFFAOYSA-N	211.268	2.074	30	40	BEEB	
N#Cc1cc([N+](=O)[O-])cn1-c1ccccc1	226033412	DLUQTEFEZPUSFE-UHFFFAOYSA-N	213.196	2.257	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Oc1cc(C)cc(C)c1	8479669	QQHFVLZYHKCLNH-GFCCVEGCSA-N	233.311	2.373	30	40	BEEB	
C=CCc1ccc(OC)c(O)c1C(=O)OCC	1574095	TUOXGSPNEGBLAC-UHFFFAOYSA-N	236.267	2.306	30	40	BEEB	
CC[C@@H](C)/N=C(/N)NCc1cccc(C)c1	58308734	SIQMOKCPMSHNHK-LLVKDONJSA-N	219.332	2.198	30	40	BEEB	
CCOC(=O)CCCC(=O)c1ccc(C#N)cc1	2378998	WORHUHARWTUEFK-UHFFFAOYSA-N	245.278	2.474	30	40	BEEB	
NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95686650	SUNUNYBGDFIAME-UHFFFAOYSA-N	249.076	2.413	30	40	BEEB	in-vitro
CCN1C(=O)[C@H](CC#N)c2cc(C)ccc21	218748648	FOPANQLJHAYHDH-SNVBAGLBSA-N	214.268	2.359	30	40	BEEB	
CCOc1ccc(C#C[C@@H](O)C(C)C)cc1	95632096	NRVHIRAFYZWICU-CQSZACIVSA-N	218.296	2.454	30	40	BEEB	
C=C(C)CN[C@H](CCO)c1ccccc1	96490940	BIMKBCVCQKIKRK-CYBMUJFWSA-N	205.301	2.276	30	40	BEEB	
COc1ccc(/C(=N/N)c2ccccc2)cc1	1557328	FAIIQDWYCSYMHC-JQIJEIRASA-N	226.279	2.406	30	40	BEEB	
CC1=CC(=O)C2=C(C)CC[C@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12	1082867	BJPSSVHNEGMBDQ-JYILRKAJSA-N	246.306	2.420	30	40	BEEB	biogenic
CCCCCCCC(=O)N1CCOCC1	1666630	UFRIDVIGOZTLPL-UHFFFAOYSA-N	213.321	2.206	30	40	BEEB	
CCCC[C@@H](CC)C(=O)N(CC#N)CC#N	2772304	RELMJNFMRHASIV-LLVKDONJSA-N	221.304	2.079	30	40	BEEB	
CC(/C=C/c1cccc(C)c1)=N\NC(N)=S	6523066	BQFIXCOOHQGZJU-GOLNNHHQSA-N	233.340	2.217	30	40	BEEB	
CSc1nc(C2CC2)cc(C(=O)O)c1C#N	8231203	XWFRSQOPUQMYFX-UHFFFAOYSA-N	234.280	2.251	30	40	BEEB	
C[C@@H]1Sc2ccc(/C(O)=N/O)cc2N=C1O	12584573	GIAXUWZVCYGXKO-YFKPBYRVSA-N	238.268	2.463	30	40	BEEB	in-vitro
CCOCc1cc(/C(C)=N/N)ccc1OCC	12650993	ZHXSAHNPKRYPML-XNTDXEJSSA-N	236.315	2.305	30	40	BEEB	
N#CCCCCn1cnc2c(=S)[nH]cnc21	17004020	VJXITMBZPXRLSL-UHFFFAOYSA-N	233.300	2.183	30	40	BEEB	
N#Cc1ccccc1N1CCCC[C@@H]1C(=O)O	19735948	JBCBESZQNNHZPA-GFCCVEGCSA-N	230.267	2.002	30	40	BEEB	
COc1ccccc1NC(=O)N(C)C[C@@H](C)C#N	40549134	FQUDABGGWVHUEQ-JTQLQIEISA-N	247.298	2.319	30	40	BEEB	
C=CCNc1cccc(S(=O)(=O)CC)c1	89116317	DTLRHNQLRGXNAS-UHFFFAOYSA-N	225.313	2.078	30	40	BEEB	
CC[C@@H](CC#N)OC(=O)c1cncc(F)c1	187981142	GLISNEYXQXSJRW-JTQLQIEISA-N	222.219	2.070	30	40	BEEB	
C=CC1CCN(C(=O)[C@@]2(C)CC2(F)F)CC1	335503138	BFVPDWYGYVEKSE-LLVKDONJSA-N	229.270	2.456	30	40	BEEB	
CC(C)(C)OC(=O)NC1(C=O)CCCCC1	59218401	ZIKUKJDGNXNBEU-UHFFFAOYSA-N	227.304	2.413	30	40	BEEB	
C=CCNc1nc(C)c(C(C)=O)cc1C#N	20218924	NQVSFGBLPRFADC-UHFFFAOYSA-N	215.256	2.062	30	40	BEEB	
Cc1cccc(COc2noc(N)c2C#N)c1	225849728	VHAUYZJXIWQBBL-UHFFFAOYSA-N	229.239	2.016	30	40	BEEB	
N#Cc1ccc(N2CCCC2=O)c(Cl)c1	199770178	LXDBJMJXWIMMLY-UHFFFAOYSA-N	220.659	2.338	30	40	BEEB	
C/N=C(/NC)NCc1ccc(SC)c(C)c1	97227768	PBOJWPRLBGFATR-UHFFFAOYSA-N	237.372	2.012	30	40	BEEB	
C=CCCC(=O)NC[C@H]1COc2ccccc21	345490405	UNFMCBXXAYYLCF-NSHDSACASA-N	231.295	2.245	30	40	BEEB	
N#CCCN(Cc1ccccc1)C(=O)C1CC1	36563323	HZXMUIKZMZKVET-UHFFFAOYSA-N	228.295	2.339	30	40	BEEB	
N#Cc1cccc(CN2CCSCC2)c1	20257267	IUCBUYOYNZPICA-UHFFFAOYSA-N	218.325	2.107	30	40	BEEB	
Cc1ccoc1C(=O)Nc1ccc(C#N)cn1	51952843	RZDCXEQNEKJMPC-UHFFFAOYSA-N	227.223	2.107	30	40	BEEB	
CCCCCCCCC(=O)NN1CCOCC1	102065607	LPIMXHYBSUSPQE-UHFFFAOYSA-N	242.363	2.100	30	40	BEEB	
N#CCc1ccc(-c2csnn2)cc1	106424	XNSPZXUZFHJCLX-UHFFFAOYSA-N	201.254	2.271	30	40	BEEB	in-vitro
Fc1ccccc1C[C@@H]1N2CCC(CC2)[C@@]12CO2	1406658	AYSSNEXAHXRWHG-GJZGRUSLSA-N	247.313	2.231	30	40	BEEB	
CC(=O)C(=CNc1ccccc1)C(C)=O	2570714	LGALCRUWUYWGPC-UHFFFAOYSA-N	203.241	2.160	30	40	BEEB	biogenic
CCOC(=O)CCc1cccc(C#N)c1	36476435	PWFWAGCVZPXYFZ-UHFFFAOYSA-N	203.241	2.054	30	40	BEEB	
Cn1cc(C(=O)/C=C/c2ccsc2)cn1	49151409	KLOQLCDYWVRVIG-NSCUHMNNSA-N	218.281	2.378	30	40	BEEB	
N#Cc1csc(CNc2nc(C3CC3)no2)c1	97045546	PALBYETVGRAOPO-UHFFFAOYSA-N	246.295	2.492	30	40	BEEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccco2)nc1	5421011	LQCONMQZAGYEEY-KPKJPENVSA-N	232.199	2.029	30	40	BEEB	
O/N=C/C(/C=N/O)=Nc1ccc(Cl)cc1	5763511	MMYQBWJFSUMWIB-YDWXAUTNSA-N	225.635	2.333	30	40	BEEB	
O=[N+]([O-])c1ccc(O)c(/C=N\N2CCCCC2)c1	17001666	ONZLJAXIAZKLQL-LCYFTJDESA-N	249.270	2.120	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)c1ccc(F)cc1	40358110	RREOYSHUZQUNJW-LBPRGKRZSA-N	220.247	2.248	30	40	BEEB	
C=CCN(C)Cc1ccc2c(c1)OCCO2	61782844	KXRBILCBRZDOCH-UHFFFAOYSA-N	219.284	2.076	30	40	BEEB	
CC#CCN[C@@]1(CO)C[C@H](C)CC(C)(C)C1	72308128	YBJLULBQTKFDRF-OCCSQVGLSA-N	223.360	2.177	30	40	BEEB	
CCCCN/C(=N/CC)NC1CC=CC1	160256745	BVYCPPZLGPIEAH-UHFFFAOYSA-N	209.337	2.060	30	40	BEEB	
C=C[C@H](CC)[C@@H](NCc1ccccc1)C(=O)O	199555274	JEFDRSDUNKOWSK-CHWSQXEVSA-N	233.311	2.442	30	40	BEEB	
N#Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1	116487	HJEZSJZFLRHLAP-UHFFFAOYSA-N	248.241	2.359	30	40	BEEB	
CC1CC(=O)C(=C2Nc3ccccc3N2)C(=O)C1	10385518	HODQPQAYMTYEGV-UHFFFAOYSA-N	242.278	2.304	30	40	BEEB	
O=C1Nc2ccccc2/C1=N\N=C\c1ccccc1	3053425	YOPVSVSOJYEIBQ-MHWRWJLKSA-N	249.273	2.462	30	40	BEEB	
C=CCCC(=O)Nc1cc(C(=O)O)ccc1F	54399868	XOSYVBVXAZJEGH-UHFFFAOYSA-N	237.230	2.429	30	40	BEEB	
Cc1nc(C)c(C(=O)/C=C\N(C)C)s1	101451031	NCHMJHFUGUCVFT-WAYWQWQTSA-N	210.302	2.018	30	40	BEEB	
[O-]/[N+](=C\c1ccncc1)Cc1ccccc1	12959662	UKGWHZWAAZBIJH-PTNGSMBKSA-N	212.252	2.211	30	40	BEEB	
C=C(C)[C@](C)(CC(=O)O)NC(=O)OC(C)(C)C	72481797	YSTBFGGYTUKLBA-LBPRGKRZSA-N	243.303	2.321	30	40	BEEB	
Cc1ccc(N2CCN(CCC#N)CC2)cc1	31659670	TUARVANAKBQHJD-UHFFFAOYSA-N	229.327	2.031	30	40	BEEB	
C=C[C@@H](CC)OC(=O)c1cccnc1OC	181222621	FZFKLQUFOFNCSK-VIFPVBQESA-N	221.256	2.212	30	40	BEEB	
C=CCn1c(C(C)=O)cc(C(=O)O)c1CC	78404565	XVLGWLREQBBRTI-UHFFFAOYSA-N	221.256	2.137	30	40	BEEB	
CCC(=O)N1C[C@@]2(C)[C@H]3CC[C@@]2(C)[C@@]1(C#N)C3	225732839	GTKXOPMFZQYPRI-DEQVHRJGSA-N	232.327	2.327	30	40	BEEB	
N=C(S)N/N=C/c1ccccc1C(F)(F)F	3205527	IVJQRNPGHXNEJE-LHHJGKSTSA-N	247.245	2.493	30	40	BEEB	
C=C[C@]1(O)CCC[C@]2(C)C(=O)CC[C@]21C	6482496	JBJFXAFSWSKQET-UPJWGTAASA-N	208.301	2.463	30	40	BEEB	
N#Cc1ccc(-c2cnccn2)nc1Cl	12357255	AKKCPXNFYSWWSF-UHFFFAOYSA-N	216.631	2.064	30	40	BEEB	
O/N=C/C1CCN(Cc2ccccc2)CC1	28629596	UOQIJVJPPKRRHV-GXDHUFHOSA-N	218.300	2.359	30	40	BEEB	
CC(C)(C)NC(=O)CCc1ccc(C#N)cc1	36398245	SGLXWRPALKVILG-UHFFFAOYSA-N	230.311	2.406	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)Cc1ccc(F)cc1	40358040	WQUUVHRGWNSJRQ-CYBMUJFWSA-N	234.274	2.177	30	40	BEEB	
O=C(OCC(F)(F)C(F)(F)F)C(F)(F)F	59853108	XTPNAUXIOWWIJY-UHFFFAOYSA-N	246.053	2.290	30	40	BEEB	
CC/N=C(\NCC)NCc1cccc(Cl)c1	66242417	NYOONAAFNTZQGC-UHFFFAOYSA-N	239.750	2.415	30	40	BEEB	
CCOc1ccc(OC)c(C(=O)CC#N)c1	84909425	XDXSBGCTHUMVAQ-UHFFFAOYSA-N	219.240	2.190	30	40	BEEB	
N#CC[C@@H]1C(=O)N(CC2CC2)c2ccccc21	218779595	DEEHHIRKJQAIQM-LBPRGKRZSA-N	226.279	2.440	30	40	BEEB	
CCCCn1c(C#N)cc(N)c1OCC	225873460	MBMKMHSDMCGHDT-UHFFFAOYSA-N	207.277	2.141	30	40	BEEB	
CC(=O)OC(C)(C)C(=O)c1cccc(F)c1C#N	575362082	ZXXBCARLUKGHII-UHFFFAOYSA-N	249.241	2.222	30	40	BEEB	
O/N=C1/Cc2ccccc2[C@@H]1N1CCCC1	5903718	ZZMCSCZYIWMKIV-BSHRGCEOSA-N	216.284	2.210	30	40	BEEB	
CC(C)C(=O)/C=C(\N)C(Cl)(Cl)Cl	9434875	KJJLUWQJVVLUHU-UTCJRWHESA-N	230.522	2.424	30	40	BEEB	
CC(=O)/C=C/c1sc(N(C)C)nc1Cl	70586473	NAWMJZNEBFPAFY-SNAWJCMRSA-N	230.720	2.465	30	40	BEEB	
CCOC(=O)c1cc(C#N)cnc1C(F)(F)F	96515758	CKRYORWSOMTLGD-UHFFFAOYSA-N	244.172	2.149	30	40	BEEB	
N#CC1CCN(C(=O)[C@@H]2CC=CCC2)CC1	147086012	SNMYPPMGXMTWDT-GFCCVEGCSA-N	218.300	2.105	30	40	BEEB	
CC(=O)Nc1[nH]c2c(c1C#N)CCCCC2	31234	SMOMDJYDGQVOKB-UHFFFAOYSA-N	217.272	2.114	30	40	BEEB	
CCn1c(SCC#N)nnc1-c1ccco1	4516331	LJAJJDZNKBIALA-UHFFFAOYSA-N	234.284	2.174	30	40	BEEB	
C=CCNc1nnc(S[C@H](C)C#N)s1	5784210	YBQYNDTXPKWMEQ-ZCFIWIBFSA-N	226.330	2.140	30	40	BEEB	
CCC(=O)C1CCN(c2oc(C)nc2C#N)CC1	26779497	HDEOKJBSJDSFED-UHFFFAOYSA-N	247.298	2.050	30	40	BEEB	
O/N=C(/Cn1cccn1)c1ccc(Cl)cc1	96319638	WOHXAPITTCSKOK-KAMYIIQDSA-N	235.674	2.415	30	40	BEEB	
N#CCc1c(F)cccc1OC(F)F	238529271	ZQHBUHMKIBVHBI-UHFFFAOYSA-N	201.147	2.493	30	40	BEEB	
C[C@H](/N=C1\CCCc2ccccc2N1)C(=O)O	198143	FQIWRMRKJLCEID-VIFPVBQESA-N	232.283	2.306	30	40	BEEB	biogenic
CCN/C(S)=N/N=C(/C)c1ccc(O)cc1	4056626	PCSUCIDWWGCZQU-JYRVWZFOSA-N	237.328	2.012	30	40	BEEB	
N#CCCOC[C@@H]1CCCN2CCCC[C@@H]12	5290120	STJXLPFTXVQRDU-STQMWFEESA-N	222.332	2.181	30	40	BEEB	
CC(=O)[C@@H](C#N)c1nnc(-c2ccccc2)s1	6787808	DSGCOUBBKLWQBK-SNVBAGLBSA-N	243.291	2.401	30	40	BEEB	
N#C[C@H](c1ccc(F)cc1)N1CCCC1	19934225	QESFJRHSFFMACD-GFCCVEGCSA-N	204.248	2.486	30	40	BEEB	
C#CCNC(=O)Cc1ccc(Cl)cc1Cl	21903306	AUVSORFYZCDTBC-UHFFFAOYSA-N	242.105	2.285	30	40	BEEB	
CCN1CCCC[C@@H]1CNc1ccc(C#N)cn1	71902743	HSDFMFSQUGAZSC-CYBMUJFWSA-N	244.342	2.240	30	40	BEEB	
CC(C)[C@H](O)C#Cc1cc(F)c(F)c(F)c1	95632767	FWXYPWBFKAKEAT-LLVKDONJSA-N	228.213	2.472	30	40	BEEB	
Cn1cc(/C=C2/Cc3ccc(F)cc3C2=O)cn1	96452426	STAPSZACDHYLTD-WCIBSUBMSA-N	242.253	2.382	30	40	BEEB	
CC1=NOC(=O)/C1=C/c1ccc(O)c(Cl)c1	100815549	NAHZXPNQPGZGKK-XBXARRHUSA-N	237.642	2.362	30	40	BEEB	
CC1=C[C@@H]2[C@@H]3C=C[C@@H]([C@H]12)C(C#N)(C#N)C3(C#N)C#N	104282484	HABBFKJMEGFPHD-MROQNXINSA-N	246.273	2.062	30	40	BEEB	
CCc1nn(Cc2ccccc2C)c(N)c1C#N	127794895	ZLENXMGEXZNVDE-UHFFFAOYSA-N	240.310	2.256	30	40	BEEB	
C=CCC[C@H](C)N[C@@H](C)C(=O)N1CCCCC1	130563405	QIGYEEXKYQOJOJ-STQMWFEESA-N	238.375	2.332	30	40	BEEB	
Cc1nc2ccc(C#N)cn2c1Br	238499495	DDGKXGKILIPXSC-UHFFFAOYSA-N	236.072	2.277	30	40	BEEB	
N#CCCn1ncn(-c2ccccc2)c1=S	2207857	WDFPTZALKBAFFG-UHFFFAOYSA-N	230.296	2.317	30	40	BEEB	
Cc1nnc(C)n1/N=C/C=C\c1ccco1	4746452	KGTBJYDTRLYHMO-OIVCMARKSA-N	216.244	2.035	30	40	BEEB	
C/C(=N\NC(N)=S)c1c(C)[nH]c2ccccc12	16920146	UARBTRASPICENK-OVCLIPMQSA-N	246.339	2.034	30	40	BEEB	
Cc1ccccc1N1CCN(CCC#N)CC1	31659672	HUSFKEDGBZBKTQ-UHFFFAOYSA-N	229.327	2.031	30	40	BEEB	
C[C@@H]1C[C@H]1C(=O)N(C)Cc1ccc(C#N)cc1	45250365	XXEIUNYPXFXIJL-ZWNOBZJWSA-N	228.295	2.173	30	40	BEEB	
CN(C(=O)C[C@@H]1CCCO1)c1cccc(C#N)c1	49121740	QWAJHRHEUXZMAU-ZDUSSCGKSA-N	244.294	2.090	30	40	BEEB	
CCOC(=O)[C@H]1O[C@]1(C)c1cccc(C)c1	91366875	RHONFGJSZIIVIF-DGCLKSJQSA-N	220.268	2.172	30	40	BEEB	
O=C(OCc1ccccc1)N1CCC[C@]2(CO2)C1	95077824	VXHCCNHBPGQJKU-CQSZACIVSA-N	247.294	2.188	30	40	BEEB	
O=C(/C=C(\O)C(F)(F)F)c1ccncc1	100570974	VOZZNMBXHYXRSN-YVMONPNESA-N	217.146	2.269	30	40	BEEB	
CSCCC(=O)C#Cc1ccccc1	307724684	ZDTJXPWIRDGWSF-UHFFFAOYSA-N	204.294	2.360	30	40	BEEB	
C#C[C@H]1CN(C(=O)OC(C)(C)C)CC1(F)F	606301610	PBGTWXQLLWNVIL-QMMMGPOBSA-N	231.242	2.122	30	40	BEEB	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1CC=O	1535542566	DEEDBOSBYCMZBM-VHSXEESVSA-N	227.304	2.269	30	40	BEEB	
COc1c(O)cccc1/C=N\c1nncs1	18057402	DMLOQJWUFWRSKK-WZUFQYTHSA-N	235.268	2.003	30	40	BEEB	
C#CCOc1ccc(Br)cc1	19510323	CNMUGKCHFFQLEP-UHFFFAOYSA-N	211.058	2.461	30	40	BEEB	
CN[C@@H]1CCc2[nH]c3ccc(C#N)cc3c2C1	22009268	WPDCBQPOJXEMKM-SNVBAGLBSA-N	225.295	2.116	30	40	BEEB	in-vitro
Cc1cc(N2CCSCC2)c(C#N)c(C)n1	33872381	WVZJRRPIMAMIAL-UHFFFAOYSA-N	233.340	2.123	30	40	BEEB	
CC(C)C[C@@H](C#N)NC(=O)c1cccs1	57515123	QCCDYJTXXUPAEX-VIFPVBQESA-N	222.313	2.416	30	40	BEEB	
C#C[C@@H](C)OC(=O)c1ccc2ccccc2n1	98015910	XSIBMKPUJYLPHO-SNVBAGLBSA-N	225.247	2.413	30	40	BEEB	
CC/N=C(/NCC1(CC)CCC1)N(C)C	195545929	LLFUQPBCKJHUTA-UHFFFAOYSA-N	211.353	2.094	30	40	BEEB	
CNc1ccc(N2CCCC2)c(C#N)c1	226280051	GPUOKOQFBUDWEK-UHFFFAOYSA-N	201.273	2.200	30	40	BEEB	
C=C1C(=O)O[C@H]2CC3=CCC[C@H](C)[C@@]3(C)[C@H](O)[C@@H]12	4082278	YCGJWERFZRIVQQ-DGFDXLHMSA-N	248.322	2.211	30	40	BEEB	biogenic
C/C(=N\NC(N)=S)c1ccc2ccccc2c1	12403688	PMXAAMWMXCVPGX-OQLLNIDSSA-N	243.335	2.397	30	40	BEEB	
COC1=CC(=O)[C@H]2CC(C)=CC[C@@]2(C)C1=O	17322691	WPVWCISWXIIUIV-NOZJJQNGSA-N	220.268	2.031	30	40	BEEB	
CCC[C@@H]1CCc2[nH]c(=O)c(C#N)cc2C1	43404390	VRGPJXPSLBUITF-SECBINFHSA-N	216.284	2.152	30	40	BEEB	in-vitro
C=C(C)CN1c2ccccc2[C@H](C(N)=O)C[C@@H]1C	71828129	JAMGHTHSNSMJGZ-WCQYABFASA-N	244.338	2.430	30	40	BEEB	
N#Cc1cccnc1N[C@@H]1CCC[C@H]2OCC[C@H]12	95415137	MCTSXXWTWACOEZ-JHJVBQTASA-N	243.310	2.323	30	40	BEEB	
N#Cc1ccc(N/N=C2/C=NC(=N)S2)cc1	108384350	VGHIPOKJENCJSL-LWKLEPQFSA-N	229.268	2.036	30	40	BEEB	
C=CCCCC/N=C(/N)N1CCCCC1	225385811	IHXWDFQDBGNXKZ-UHFFFAOYSA-N	209.337	2.143	30	40	BEEB	
CCCCc1nn(CCCC)c(N)c1C#N	225831802	IQMMNEKKMIWYST-UHFFFAOYSA-N	220.320	2.480	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)C[C@H](C)C3=C[C@H]12	6037959	FZSKLHDEGWSLTB-ATYMOLOSSA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
CCOC(=O)/C(Cl)=N/Nc1cccc(F)c1	100415015	XQMSUQFIHSSTAP-ZROIWOOFSA-N	244.653	2.353	30	40	BEEB	
CCN1C(=O)C/C(=C/C(C)=O)Nc2ccccc21	104277251	XAEOTIATZZMIHS-FLIBITNWSA-N	244.294	2.328	30	40	BEEB	
CCCn1c(C#N)cc(N)c1OC(C)C	225874672	ZCMZNVMDIIKZMF-UHFFFAOYSA-N	207.277	2.139	30	40	BEEB	
CN1CCC[C@@H](C(=O)[C@H](C#N)c2ccccc2)C1	245229638	CGUOZPJVGCSZKU-ZIAGYGMSSA-N	242.322	2.205	30	40	BEEB	
O=C1C=C(N2CCCCC2)C(=O)c2ccccc21	277835	CDROSDYQRHFFFU-UHFFFAOYSA-N	241.290	2.435	30	40	BEEB	
Cc1ccccc1-c1nnc(SCC#N)n1C	4129825	RFTJIZVBLSOLIS-UHFFFAOYSA-N	244.323	2.406	30	40	BEEB	
CC(=O)[C@H](C#N)c1nnc(-c2ccccc2)s1	6787809	DSGCOUBBKLWQBK-JTQLQIEISA-N	243.291	2.401	30	40	BEEB	
CCCNCC#CCOc1ccc(OC)cc1	8750330	OEYLCNKGQMJKMI-UHFFFAOYSA-N	233.311	2.077	30	40	BEEB	
Cc1ccc(-c2c[n+](CC#N)c3n2CCC3)cc1	12341732	LLYFLNQDSTVPLG-UHFFFAOYSA-N	238.314	2.221	30	40	BEEB	
CS/N=C(\c1ccccc1)N1CCOCC1	12433120	KHWCCJKGCZBUIS-OUKQBFOZSA-N	236.340	2.043	30	40	BEEB	
C=C(CCCCCCCC(=O)O)C(=O)O	31154984	NXWBVVHGBYZNPB-UHFFFAOYSA-N	214.261	2.443	30	40	BEEB	biogenic,in-vitro
C=CCO[C@H](C)C(=O)NCc1ccc(C)cc1	58017956	WEWTVLFZFPJRTA-GFCCVEGCSA-N	233.311	2.202	30	40	BEEB	
N/C(=N\C1CC1)NC[C@@H]1CCCc2ccccc21	58185377	VUTLQSLIUXUJIO-LBPRGKRZSA-N	243.354	2.173	30	40	BEEB	
N#Cc1ccc(N[C@@H](CO)c2ccccc2)nc1	63001581	VOFXOHWEEYOEJD-ZDUSSCGKSA-N	239.278	2.099	30	40	BEEB	
N#CCCCN[C@H]1CCCC[C@H]1n1cccn1	97101733	OQKHHWSDFZVYOK-QWHCGFSZSA-N	232.331	2.260	30	40	BEEB	
O=[N+]([O-])c1ccc2c(c1)/C(=N\O)c1cccnc1-2	100326079	GHGQSEQQDVSSRE-OWBHPGMISA-N	241.206	2.197	30	40	BEEB	
CCCCCn1c(C#N)cc(N)c1N(C)C	225863413	DPGYHEKVUCHISJ-UHFFFAOYSA-N	220.320	2.198	30	40	BEEB	
C#CCCCc1nc(Cc2cccnc2)no1	252492120	MDGGXATWSRHFRO-UHFFFAOYSA-N	227.267	2.011	30	40	BEEB	
COC1=CC(=O)[C@H](C#N)[C@@H](c2ccccc2)C1	4266632	BGEZWGNTAILIBK-CHWSQXEVSA-N	227.263	2.413	30	40	BEEB	biogenic
CCN(CC)c1ccc(NC(=O)CC#N)cc1	5393323	MXLSVDPGKQISAV-UHFFFAOYSA-N	231.299	2.385	30	40	BEEB	in-vitro
Cc1ccc(/C=C2\NC(=S)SC2=O)cc1	17221946	QNGHOFFCLUVMAS-TWGQIWQCSA-N	235.333	2.484	30	40	BEEB	
CN(CCC#N)Cc1ccc(Cl)nc1	19833412	AZVZPDQSRKTZMW-UHFFFAOYSA-N	209.680	2.080	30	40	BEEB	
N#Cc1ccc([C@@H](O)C(F)(F)F)cc1	36372917	MMOIQOPXFPGFSJ-MRVPVSSYSA-N	201.147	2.154	30	40	BEEB	
N#Cc1c(Cl)ncc(C=O)c1Cl	44154624	HWUQKELWCYCAFU-UHFFFAOYSA-N	201.012	2.073	30	40	BEEB	
CCOC(=O)C(F)(F)c1cccc(C#N)c1	52232615	UYBYXZJPRJMCJU-UHFFFAOYSA-N	225.194	2.213	30	40	BEEB	
COCO[C@@H]1CCCN(c2ccccc2C#N)C1	65739509	MDNALMVRBCICGP-CYBMUJFWSA-N	246.310	2.148	30	40	BEEB	in-vitro
N#C[C@H](NC(=O)c1ccc[nH]1)C1CCCCC1	75093779	KFXHKHILOURTNC-LBPRGKRZSA-N	231.299	2.217	30	40	BEEB	
N#Cc1ccc(N2CCCCC2=O)cc1	90567340	JZUWCFWVVUASEA-UHFFFAOYSA-N	200.241	2.075	30	40	BEEB	
Cc1ccn(Cc2cn3ccccc3c2C#N)n1	97021480	SBQFTQNPVDZFEV-UHFFFAOYSA-N	236.278	2.364	30	40	BEEB	
N#CC[C@@](O)(c1ccc(Cl)nc1)C(F)F	1857793438	JDIHABXWNVBOTN-SECBINFHSA-N	232.617	2.101	30	40	BEEB	
Cc1nnc(/N=C(\O)Oc2ccccc2)s1	76880	OVDLZRHEZVLBGB-UHFFFAOYSA-N	235.268	2.471	30	40	BEEB	
C=CCNC(=O)CSc1nc2ccccc2o1	3575592	YGWBOFKDRPQIOX-UHFFFAOYSA-N	248.307	2.222	30	40	BEEB	
Cc1csc(N/N=C/c2ccco2)n1	6218853	NWBNLTZOGYYOPX-BJMVGYQFSA-N	207.258	2.491	30	40	BEEB	
O=C1/C(=C/Oc2ccc(F)cc2)N2CCC1CC2	17250152	ZVYIHCRICITZFO-LCYFTJDESA-N	247.269	2.341	30	40	BEEB	
CCOc1ccc(C#C[C@H](O)C(C)C)cc1	95632095	NRVHIRAFYZWICU-AWEZNQCLSA-N	218.296	2.454	30	40	BEEB	
CCC[C@@](C)(C#N)NC(=O)c1cccc(C#N)c1	96009668	YDKUSEXCIVJOLA-AWEZNQCLSA-N	241.294	2.370	30	40	BEEB	
CCc1nn(Cc2ccc(C)cc2)c(N)c1C#N	127788894	ANCXMVYFBSEZES-UHFFFAOYSA-N	240.310	2.256	30	40	BEEB	
Nc1ccccc1C(=NO)c1ccccc1	254762875	STLNPQQBAZTBIO-UHFFFAOYSA-N	212.252	2.495	30	40	BEEB	
C=C1[C@@H]2[C@@H](O)[C@H]3[C@@H]([C@H](C(C)C)CC[C@]13C)[C@H]2O	2332243344	JKWAVUHQXGRTII-CLYJXRMCSA-N	236.355	2.213	30	40	BEEB	
Cc1cc(C)c(C#CC(=O)O)c(C)c1C	1651961	YTIHUUBKLCHORS-UHFFFAOYSA-N	202.253	2.356	30	40	BEEB	
C=C(C)C(=O)OC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	100024769	OOIBFPKQHULHSQ-IENTYSSBSA-N	236.311	2.189	30	40	BEEB	
N#CC1(c2cccc(F)c2)CCOCC1	34940483	ISKQMVJXZOBQJH-UHFFFAOYSA-N	205.232	2.397	30	40	BEEB	
C#CCNC(=O)N1CCc2sccc2[C@@H]1CC	59268991	DOYSKDUEORRYSP-NSHDSACASA-N	248.351	2.400	30	40	BEEB	
COc1ccc(OCCN(C)[C@H](C)CC#N)cc1	49836457	QIWNFDGFNLQQPQ-GFCCVEGCSA-N	248.326	2.308	30	40	BEEB	
N/C(CSc1ccc(Cl)cc1)=N\O	17185518	QZQBWSKCYMEUSH-UHFFFAOYSA-N	216.693	2.179	30	40	BEEB	
C[C@@H](C#N)CN(C)C(=S)NC1CCCCC1	95955788	KOOPTPSHNGYADP-JTQLQIEISA-N	239.388	2.285	30	40	BEEB	
Cc1nnc(N(C)CC2CCC2)c(C#N)c1C	61481149	LDHBCDXGOPLSDH-UHFFFAOYSA-N	230.315	2.201	30	40	BEEB	
CCCC1(CCC)O[C@@]1(C)C(=O)OC	85658013	INIPDWTUYOMLRP-JTQLQIEISA-N	200.278	2.287	30	40	BEEB	
CCOc1c(N)cc(C#N)n1[C@H](C)CC	225873511	KTHNDRDOFQZLPW-MRVPVSSYSA-N	207.277	2.312	30	40	BEEB	
O=C[C@@H]1CCN(Cc2ccccc2Cl)C1	95098390	UWIIGWKJSRKDAE-SNVBAGLBSA-N	223.703	2.361	30	40	BEEB	
C[C@H](Sc1ccccc1C#N)C(=O)N(C)C	98013243	HYNKJSAMZZLAAM-VIFPVBQESA-N	234.324	2.127	30	40	BEEB	
CCOc1cc(OC)ccc1C(=O)CC#N	106679671	BAWSFDOPAGZBAX-UHFFFAOYSA-N	219.240	2.190	30	40	BEEB	
COc1cccc([C@H](C#N)C(=O)C(F)(F)F)c1	40907718	INXIMSMWCSXXNW-VIFPVBQESA-N	243.184	2.434	30	40	BEEB	
COC(=O)N1c2ccccc2S[C@H]1C#N	5765547	FAUBTYSRQWGHHJ-VIFPVBQESA-N	220.253	2.215	30	40	BEEB	
CN(CCC#N)C(=O)c1cc2cc(F)ccc2[nH]1	5348794	BEEOSGIDTBAMEL-UHFFFAOYSA-N	245.257	2.293	30	40	BEEB	
N#CC1(C#N)[C@H](c2ccccc2)NN2C=CC=C[C@H]21	5902011	OXBZTIUVEFGIMH-KBPBESRZSA-N	248.289	2.034	30	40	BEEB	
O=[N+]([O-])c1ccccc1N/N=C/c1cccnc1	4178085	RKFPOAGAQOLQAF-NTEUORMPSA-N	242.238	2.436	30	40	BEEB	
C=CCNC(=O)c1c[nH]nc1-c1ccc(F)cc1	14221643	GILKMVUFPXXCRC-UHFFFAOYSA-N	245.257	2.132	30	40	BEEB	
C#CCSc1cc(C(=O)O)ccc1OC	218300575	IUKXLVDBLSSRJO-UHFFFAOYSA-N	222.265	2.119	30	40	BEEB	
C=CCNC(=O)c1ccc(OCC)c(COC)c1	224681772	RQPQVPRLPXNCTF-UHFFFAOYSA-N	249.310	2.148	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Sc1ccccc1C#N	96423956	TUJXUTGXBYRZMK-SNVBAGLBSA-N	246.335	2.341	30	40	BEEB	
ON=Cc1cc2ncc(Br)cc2o1	256005764	UZOITHUMKJACJG-UHFFFAOYSA-N	241.044	2.398	30	40	BEEB	
CN(C)/C=C/C(=O)c1ccc(F)cc1F	142378	ODGKAPMOYVGPNZ-AATRIKPKSA-N	211.211	2.223	30	40	BEEB	
O/N=C1/CCN(Cc2ccccc2)CC1(F)F	168516633	MVPMYXQIUZRYTH-PTNGSMBKSA-N	240.253	2.358	30	40	BEEB	
CN(CCCC#N)C[C@H]1COc2ccccc2O1	96905399	IWNDWFDASAWHPX-LBPRGKRZSA-N	246.310	2.062	30	40	BEEB	
COc1ccc2c(c1)[C@]1(C)CC[C@H](O2)[C@@]12CO2	5395990	YARPTZLUZXARAZ-IHRRRGAJSA-N	232.279	2.277	30	40	BEEB	
CCOC(=O)CCCC(=O)c1ccccc1C#N	575361760	FQBBEQYLLPLSNE-UHFFFAOYSA-N	245.278	2.474	30	40	BEEB	
C=CCNC(=S)NCc1ccccc1Cl	6262040	RTEFUWKYJNUSCD-UHFFFAOYSA-N	240.759	2.490	30	40	BEEB	
Cc1cc(COC(=O)c2cccc(C#N)c2)no1	7831126	JTOZKFYFXDKCIY-UHFFFAOYSA-N	242.234	2.212	30	40	BEEB	
Cc1c(Cc2ccc(O)cc2)[nH]c(N)c1C#N	12372011	JYYPESRCNSYWKX-UHFFFAOYSA-N	227.267	2.073	30	40	BEEB	
N#C[C@H](c1ccc(Cl)cc1)N1CCOCC1	19795666	YBUDMLBUDBGODD-GFCCVEGCSA-N	236.702	2.237	30	40	BEEB	
Cc1nn(C)c(Oc2ccc(F)cc2)c1/C=N/O	34197734	QEUKPADEIPNPOH-VGOFMYFVSA-N	249.245	2.468	30	40	BEEB	
CC[C@@H](/C(O)=N/S(C)(=O)=O)c1ccccc1	48478858	OWUKSGODNLYAFR-SNVBAGLBSA-N	241.312	2.096	30	40	BEEB	
C#C[C@H](C)OC(=O)[C@H]1CSc2ccccc21	96442460	BXEFAJVZQIHMHQ-ONGXEEELSA-N	232.304	2.441	30	40	BEEB	
C/N=C1/S/C(=N/c2ccc(N(C)C)cc2)N1C	104281890	KWDHPBLNQJZMDU-PHEQNACWSA-N	248.355	2.405	30	40	BEEB	
N=C1N=C/C(=N/Nc2ccccc2[N+](=O)[O-])S1	111910529	OOANPIWGXSWRQJ-JNHWVTROSA-N	249.255	2.073	30	40	BEEB	
CC[C@@H](CC#N)OC(=O)c1ccoc1C	187997868	FEULYCZGENZVSH-VIFPVBQESA-N	207.229	2.437	30	40	BEEB	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1CC[C@](C)(O)[C@H]12	257529520	RDJAFOWISVMOJY-BHPKHCPMSA-N	248.322	2.356	30	40	BEEB	biogenic
FC(F)(F)C(F)(F)C(F)(F)c1ncon1	2022423	KWQOBFWDQQFLSP-UHFFFAOYSA-N	238.062	2.359	30	40	BEEB	
CC(=O)O/N=C(C)\C(C)=N\Nc1ccccc1	104226118	QMNKAEKFRLGXDN-IJYCUAFPSA-N	233.271	2.413	30	40	BEEB	
C=CCCCSc1nnc(N)s1	70592715	KNOULWLKDITVIF-UHFFFAOYSA-N	201.320	2.179	30	40	BEEB	
N#Cc1c(Br)cccc1[N+](=O)[O-]	88190191	QAWCUFOFDZAVNA-UHFFFAOYSA-N	227.017	2.229	30	40	BEEB	
CC(C)N/C(=N/Cc1ccsc1)N(C)C	72272451	WOSYSHCBQWSKQZ-UHFFFAOYSA-N	225.361	2.164	30	40	BEEB	
CC(C)n1nc(C(C)(C)C)c(C#N)c1N	225831155	UKAUBHOCXRLLGC-UHFFFAOYSA-N	206.293	2.215	30	40	BEEB	
[BH3-][P@+](C)(C[P@+]([BH3-])(C)C(C)(C)C)C(C)(C)C	169806088	FVRCRDVUHYQRPX-HUUCEWRRSA-N	247.949	2.397	30	40	BEEB	
CSc1nc(N)nc(-c2cccs2)c1C#N	94765	ZOPLPOZQZUWQFF-UHFFFAOYSA-N	248.336	2.381	30	40	BEEB	
Oc1ccc(/C=N\N=C/c2ccco2)c(O)c1	8637409	ISYYCVGFJSIOIJ-PVRNWPCDSA-N	230.223	2.144	30	40	BEEB	
Cc1ccc(C(=O)OCC#N)cc1-n1cccc1	11491622	IMJSRRRCMWOXTJ-UHFFFAOYSA-N	240.262	2.466	30	40	BEEB	
CCN(Cc1ccc(C#N)cc1)[C@@H](C)COC	42252115	HFNPPJLQDUNYKP-LBPRGKRZSA-N	232.327	2.415	30	40	BEEB	
CCc1ccc(-c2noc(N)c2C#N)cc1	83988697	ONMIUBQIZJSRGH-UHFFFAOYSA-N	213.240	2.358	30	40	BEEB	
CC1=NOC(=O)/C1=C\c1ccc(C)c([N+](=O)[O-])c1	96193621	GLZGUUDOSIALFB-YHYXMXQVSA-N	246.222	2.219	30	40	BEEB	
Cc1c(N)cc(C#N)n1Cc1cccc(F)c1	225854806	MDOYYRBUZUUXDM-UHFFFAOYSA-N	229.258	2.438	30	40	BEEB	
C[C@H]1CN(Cc2ccc(C#N)cc2F)[C@H](C)CO1	35216169	YBLQRKRUMLXLKN-MNOVXSKESA-N	248.301	2.307	30	40	BEEB	
CCN(Cc1ccccc1C#N)[C@@H](C)COC	42252178	HPGWQKCJXRUMSI-LBPRGKRZSA-N	232.327	2.415	30	40	BEEB	
C=CC[C@@H](C)NC(=O)N[C@H](C)C1CCOCC1	97016001	ZSMBTAVDVHNWFM-GHMZBOCLSA-N	240.347	2.065	30	40	BEEB	
N#Cc1ccccc1C(=O)[C@@H]1CCC[C@H]1C(=O)O	43879166	ZFLWCWLNGYIOGT-VXGBXAGGSA-N	243.262	2.242	30	40	BEEB	
[O-][N+]1=C2CCC/C(=N/O)C2=NC12CCCCC2	18115867	ODLVALUJKNVRRX-ZROIWOOFSA-N	235.287	2.067	30	40	BEEB	
COc1ccc([C@@H](C#N)CC#N)cc1OC	1705986	JCLXEUOVWBFELI-SNVBAGLBSA-N	216.240	2.225	30	40	BEEB	
C=CCNC(=O)C(C)(C)Oc1ccc(F)cc1	6602990	OLOMHSWXEQABOS-UHFFFAOYSA-N	237.274	2.285	30	40	BEEB	
C=CCNC(=O)[C@H](C)Nc1ccc(C)c(C)c1	20312806	LTRLPZRFSQIOSQ-LBPRGKRZSA-N	232.327	2.406	30	40	BEEB	
OC/C=C\C(F)(F)C(F)(F)C(F)(F)F	33373958	FJRYHIWIYHYOTE-UPHRSURJSA-N	226.091	2.368	30	40	BEEB	
CCOC(=O)COc1ccc(C#N)cc1Cl	36967618	BHCKBKOEEDUDRF-UHFFFAOYSA-N	239.658	2.154	30	40	BEEB	
COc1cc(C(=O)N[C@@H](C)CC#N)ccc1C	50336109	NLBMWKHINMDNHD-JTQLQIEISA-N	232.283	2.036	30	40	BEEB	
CC(C)(C#N)CCSc1nnc(N)s1	83549974	ZWJHNRUZPRZLLF-UHFFFAOYSA-N	228.346	2.152	30	40	BEEB	
CCOC(=O)[C@H]1O[C@]1(C)C1CCCCC1	84324481	AZCAISVTMQYRRD-ZYHUDNBSSA-N	212.289	2.287	30	40	BEEB	
NC1=C(O)C(=O)[C@@H](c2cccc3ccccc23)O1	103606178	BNBOMWMQIDWGAE-CYBMUJFWSA-N	241.246	2.166	30	40	BEEB	
CCN1CC[C@H](NCCCCC#N)[C@@H](C)C1	108324177	VOAHUURMKHNKBP-STQMWFEESA-N	223.364	2.000	30	40	BEEB	
N#CCCC[S@@](=O)c1ccc(Cl)cn1	123428831	HMVNHMRBIMGLPK-AWEZNQCLSA-N	228.704	2.146	30	40	BEEB	
CCCc1nc(N)nc(C(C)C)c1C#N	223696314	PXQSJEXENYOQPG-UHFFFAOYSA-N	204.277	2.006	30	40	BEEB	
CC(C)Cc1nn(C(C)(C)C)c(N)c1C#N	225835011	ICZWLOKUNOMIBJ-UHFFFAOYSA-N	220.320	2.290	30	40	BEEB	
N#Cc1cc(Br)ncc1Cl	238510003	DOOGHVHTHIDBAG-UHFFFAOYSA-N	217.453	2.369	30	40	BEEB	
NC(N)=NN=C1CCC(C2CCCCC2)CC1	5413304	QSQSMPOFEWFBHY-UHFFFAOYSA-N	236.363	2.386	30	40	BEEB	
C#CCNC(=O)N[C@H](CC)c1ccc(OC)cc1	22390610	HUYGGQYJWRQWQE-CYBMUJFWSA-N	246.310	2.079	30	40	BEEB	
N#Cc1cnc2cc(Cl)ccc2c1O	32151698	AWSDUPVFXCHALA-UHFFFAOYSA-N	204.616	2.465	30	40	BEEB	
Cc1nc(/C=C/C(=O)N(C)C[C@@H](C)C#N)cs1	49424875	ASTDKIGIKAETPB-MOVJSRMASA-N	249.339	2.083	30	40	BEEB	
CC(C)[C@@H]1CCc2[nH]c(=O)c(C#N)cc2C1	49816129	LHSYJVGKRRPUEA-SECBINFHSA-N	216.284	2.007	30	40	BEEB	in-vitro
C[C@H](CO)SCc1ccc(F)cc1C#N	79100590	VFCOMIRAEQRYOC-MRVPVSSYSA-N	225.288	2.311	30	40	BEEB	
O/N=C/c1cccn1Cc1cnc(Cl)s1	100468448	WNNQQPWMZWIXMS-UUILKARUSA-N	241.703	2.454	30	40	BEEB	
O/N=C/c1ccc(F)cc1Br	100473075	RTEIVRVDVVVSMK-ONNFQVAWSA-N	218.025	2.396	30	40	BEEB	
CC(C)(C)n1ncc2cc(C#N)cnc21	225814844	CRDUUMJFNUPSDO-UHFFFAOYSA-N	200.245	2.058	30	40	BEEB	
C[C@@H]1CN(Cc2ccccc2)C[C@H]1C#N	253604080	SNGFETKZDQWILI-DGCLKSJQSA-N	200.285	2.278	30	40	BEEB	
O/N=C1/CCC=CCC[C@H]1N1CCCC1	100965869	FHDGRNJCVBMDGD-XZDQOPSCSA-N	208.305	2.411	30	40	BEEB	
CC(C)c1[nH]c(=O)c(C#N)c2c1CCCC2	4785597	ATVXMXQDEUWQOR-UHFFFAOYSA-N	216.284	2.249	30	40	BEEB	
C#CCOc1cnc(Br)cc1C	98210238	OPYARLJRSUZDJV-UHFFFAOYSA-N	226.073	2.165	30	40	BEEB	in-vitro
C=C(C)C(=O)c1ccc(OC(C)=O)cc1	308818922	WUZWVFKSTSSUSJ-UHFFFAOYSA-N	204.225	2.371	30	40	BEEB	
CCCN1CCCN(c2ccccc2C#N)CC1	47719419	VVBWGGXCOGAUKX-UHFFFAOYSA-N	243.354	2.480	30	40	BEEB	
O=CC(C=O)c1ccc(Cl)c(Cl)c1	100000540	FFKPYMPSYNYNAX-UHFFFAOYSA-N	217.051	2.475	30	40	BEEB	in-vitro
CCOC(=O)[C@H](C#N)c1cc(F)ccc1F	1776010913	ZBVQFULEQPPZHS-SECBINFHSA-N	225.194	2.135	30	40	BEEB	
CCCC[C@H](N)B1OC(C)(C)C(C)(C)O1	203628705	HXJZYFVCKQVEEE-VIFPVBQESA-N	213.130	2.135	30	40	BEEB	
Cn1c(N/N=C/c2ccc[nH]2)nc2ccccc21	7343391	CQKZMBOWPFLQBG-OQLLNIDSSA-N	239.282	2.347	30	40	BEEB	
O/N=C/c1ccc(OCc2ccccn2)cc1	32627234	AGUVUXAOCICWQD-OQLLNIDSSA-N	228.251	2.469	30	40	BEEB	in-vitro
C=C1C(=O)O[C@H]2CC3=CCC[C@H](C)[C@@]3(C)[C@@H](O)[C@@H]12	4082280	YCGJWERFZRIVQQ-LWMVMKKNSA-N	248.322	2.211	30	40	BEEB	biogenic
C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)C=CC(=O)[C@H](C)[C@H]21	4984508	QKFUYQHESIDKSK-ANASFKHQSA-N	248.322	2.355	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@@H](O)CC(=C)[C@@H]3C[C@@H]12	6491358	OVIILQQKQPCQTF-BAYHKCFCSA-N	248.322	2.211	30	40	BEEB	
COc1ccc(-n2ccnc2SCC#N)cc1	8707273	VTWQZQBZBDKDKI-UHFFFAOYSA-N	245.307	2.497	30	40	BEEB	
CN(C)C1(C#N)CCN(Cc2ccccc2)CC1	11914289	HHVOXWSYIFASSV-UHFFFAOYSA-N	243.354	2.106	30	40	BEEB	
COc1ccc(C(=O)CCC#N)cc1OC	14988410	VXADXTFGDCLVIC-UHFFFAOYSA-N	219.240	2.190	30	40	BEEB	
C[C@@H]1CCCN(c2ccccc2/C(N)=N/O)C1	20075748	WWMCVEUUYGCDBD-SNVBAGLBSA-N	233.315	2.017	30	40	BEEB	
Cc1ccc(NC(=O)C2(C#N)CC2)cc1	28899293	FZAUGPQMTOKQKH-UHFFFAOYSA-N	200.241	2.237	30	40	BEEB	
N#Cc1cc2c(nc1Cl)CCCC2=O	62720758	QCJHTNHNYABOAL-UHFFFAOYSA-N	206.632	2.126	30	40	BEEB	
CC(C)c1ccc(N2CC(=O)[C@@H](C#N)C2)cc1	72206629	OTUWZPLVBDYMFN-LBPRGKRZSA-N	228.295	2.339	30	40	BEEB	
CCOC(=O)[C@H](C#N)Cc1ccccc1C	74467902	QMBQIXFDZRTMAG-LBPRGKRZSA-N	217.268	2.240	30	40	BEEB	
CC(C)[C@H](O)C#Cc1cc(F)cc(F)c1	95631917	JUQUMSXWSSYSQV-GFCCVEGCSA-N	210.223	2.333	30	40	BEEB	
C=C[C@H](CC)OC(=O)c1cc(C(C)=O)cn1C	195550534	HSAWQTWDFPEBFZ-LLVKDONJSA-N	235.283	2.349	30	40	BEEB	
C=CCN1CC[C@@H]2[C@H]1CCN2c1cccc(C)n1	306124864	CBAHGPIDRMSOFJ-ZIAGYGMSSA-N	243.354	2.229	30	40	BEEB	
C=CCc1c(NC(C)=O)cccc1OC	345466	STVGRQZNNMNQGP-UHFFFAOYSA-N	205.257	2.382	30	40	BEEB	
CC[C@H](C)NC(=O)c1ccc(C#N)cc1	12905456	NPTGRDAZDIISNU-VIFPVBQESA-N	202.257	2.087	30	40	BEEB	
C=CCN(CC=C)C(=O)Nc1cccnc1	24774580	GZGKMJPRRQGUQF-UHFFFAOYSA-N	217.272	2.288	30	40	BEEB	
N#CCC[n+]1cc(-c2ccccc2)n2c1CCC2	27028053	FAFFTOIPNOVESI-UHFFFAOYSA-N	238.314	2.302	30	40	BEEB	
N#Cc1ccc(-c2ccccc2F)[nH]c1=O	38478111	SEDFCOOAHOJVOY-UHFFFAOYSA-N	214.199	2.053	30	40	BEEB	
CN(CCCCC#N)Cc1cscn1	42865486	WHRZVJWDWZBPQE-UHFFFAOYSA-N	209.318	2.269	30	40	BEEB	
COc1cccc(/C=N/O)c1OC(C)C	57324166	OVTRUHRHYKQIHY-KPKJPENVSA-N	209.245	2.291	30	40	BEEB	
O=CCC(=O)c1ccc(Br)s1	103332643	HGKCXCURZAPCPK-UHFFFAOYSA-N	233.086	2.282	30	40	BEEB	
CC(C)(C)c1ccc([C@@H]2OC(N)=C(O)C2=O)cc1	103606148	VORCDGZFZBNAMR-LBPRGKRZSA-N	247.294	2.310	30	40	BEEB	
N#Cc1cc(-c2cccc([N+](=O)[O-])c2)no1	2310054	KKUYNMSHWRBUIR-UHFFFAOYSA-N	215.168	2.121	30	40	BEEB	
CCN/C(S)=N/N=C\c1sccc1C	5548576	DDGXUWOPJHYTTE-WDZFZDKYSA-N	227.358	2.286	30	40	BEEB	
O/N=C/c1cccc(OCc2ccncc2)c1	32627434	QJAUVMPFIUMOLH-OQLLNIDSSA-N	228.251	2.469	30	40	BEEB	in-vitro
N#CCN(C(=O)c1ccccc1Cl)C1CC1	57524721	VPOXPXSUEGEJRL-UHFFFAOYSA-N	234.686	2.468	30	40	BEEB	
CCOc1cccc([C@H](C)NCC#N)c1	96491135	IETXWJOHYGOXMP-JTQLQIEISA-N	204.273	2.259	30	40	BEEB	
C=CCN1CCC(N[C@H]2C[C@H]3CC[C@H]2C3)CC1	108328262	SAWLBJXWIFWNDM-YDHLFZDLSA-N	234.387	2.415	30	40	BEEB	
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C#N	216108803	YCJADKYLIJWJKP-NXEZZACHSA-N	224.304	2.403	30	40	BEEB	
N#C[C@H]1CC(c2c(F)cccc2Cl)=NO1	217837402	BHWLVCINSOVVKX-ZCFIWIBFSA-N	224.622	2.496	30	40	BEEB	
COc1ccc(/C(=N/N)c2ccccc2)c(O)c1	5513200	RFHBUYJLQBZMLR-JQIJEIRASA-N	242.278	2.112	30	40	BEEB	
COc1cccc(/C=N/O)c1OC(F)F	57324128	ZSZXHBFYNYQNTG-LFYBBSHMSA-N	217.171	2.105	30	40	BEEB	
Cn1ncc2c1CC/C(=C\c1cccnc1)C2=O	58202665	LYPPWUGZUIJBLJ-YRNVUSSQSA-N	239.278	2.028	30	40	BEEB	
C[C@@]12CC[C@@H](C/C1=N\O)[C@@]2(C)CC(=O)O	72207272	LHDRQQPBWHWFTJ-SDHPLTIBSA-N	211.261	2.118	30	40	BEEB	
CCOC(=O)[C@@H]1OC12CCC(CC)CC2	84324631	OBTZFBNMMZMXEJ-YZRBJQDESA-N	212.289	2.287	30	40	BEEB	
CC[C@H](C)S(=O)(=O)/N=C(\O)c1occc1C	97107190	LFHPEVQFTGVEDY-QMMMGPOBSA-N	245.300	2.021	30	40	BEEB	
CCO/N=C(\CC)C1C(=O)c2ccccc2C1=O	102296501	KDLOXRBFSQGTIN-RVDMUPIBSA-N	245.278	2.484	30	40	BEEB	
COc1c(C#N)ccc(F)c1Br	258371271	HKNQPWAXJSAZFP-UHFFFAOYSA-N	230.036	2.468	30	40	BEEB	
C[C@@H](CC#N)N1CCC(C2CCOCC2)CC1	104314232	RUPYSIYOSHHHSK-LBPRGKRZSA-N	236.359	2.427	30	40	BEEB	
C#CCNC(=O)c1csc2ccccc12	12875556	NIXBSLONOHVCMD-UHFFFAOYSA-N	215.277	2.264	30	40	BEEB	
N#Cc1cc(F)ccc1CSc1cn[nH]n1	89768451	WILSWNFLOOWKCU-UHFFFAOYSA-N	234.259	2.108	30	40	BEEB	
N#CCc1nc2cc(Br)ccc2[nH]1	71743186	CRNQTGBLKPDUFB-UHFFFAOYSA-N	236.072	2.391	30	40	BEEB	
N#Cc1c(F)cc(Br)c2[nH]cnc12	2362801909	XNFXUMFETPOURO-UHFFFAOYSA-N	240.035	2.336	30	40	BEEB	
CC(C)=CCOC(=O)c1cc(C#N)cn1C	181461415	ZFNDDBDMLZKLIV-UHFFFAOYSA-N	218.256	2.020	30	40	BEEB	
C=CC1(OC(=O)OC)Cc2ccccc2C1	95092940	JTZITQDFZLMNBI-UHFFFAOYSA-N	218.252	2.493	30	40	BEEB	
C#CCNC(=O)N1CCc2sccc2[C@H]1CC	59268988	DOYSKDUEORRYSP-LLVKDONJSA-N	248.351	2.400	30	40	BEEB	
CC[C@H](C)S(=O)(=O)/N=C(\O)c1ccccc1	97107192	GBVFCULLYOJPTQ-VIFPVBQESA-N	241.312	2.120	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](CCC(C)=O)[C@H]3C[C@H]12	238808752	AGIQIKMGJVLKMA-FTQJZPFOSA-N	248.322	2.500	30	40	BEEB	biogenic
CCOC(=O)c1oc2cc(C#N)ccc2c1N	96029067	JDCTYFVPOYYOAG-UHFFFAOYSA-N	230.223	2.063	30	40	BEEB	
C=CCSc1nc(C)ccc1C(=O)O	2522323	KUJMECMMIKSIEP-UHFFFAOYSA-N	209.270	2.366	30	40	BEEB	
N#CC(C#N)=c1[nH]c2cccc3cccc1c32	3189389	VSPPAHXSTYFAGO-UHFFFAOYSA-N	217.231	2.238	30	40	BEEB	
CC[C@H]1COC(=O)N1c1ccc(C#N)cc1	26897103	MECFZMGPVLWYLK-JTQLQIEISA-N	216.240	2.293	30	40	BEEB	
C=CCNC(=O)Nc1ccc(C)c(F)c1	40526081	KEKNGHYHFZLIBY-UHFFFAOYSA-N	208.236	2.442	30	40	BEEB	
COc1ccc2c(c1)CCN2C(=O)C(C)(C)C#N	58717664	OXPRFIOCRDAZKY-UHFFFAOYSA-N	244.294	2.134	30	40	BEEB	
CC[C@@H](C[C@H](C)CO)Nc1ncccc1C#N	76084074	FKMUWFGIDPHVLB-JQWIXIFHSA-N	233.315	2.162	30	40	BEEB	
CC#CCn1c([C@H](C)O)nc2ccccc21	97144489	REBNWLNXYNJWDC-JTQLQIEISA-N	214.268	2.113	30	40	BEEB	
N#Cc1c(Cl)nsc1Br	169808663	VPJHLHFNGCZBBE-UHFFFAOYSA-N	223.482	2.431	30	40	BEEB	
N/C(Cc1csc2ccccc12)=N/O	3883419	RHAJWAUJNATEKI-UHFFFAOYSA-N	206.270	2.190	30	40	BEEB	
C=CCNC(=O)NCCSc1ccccc1	32862632	AILTXZNMTMOLTC-UHFFFAOYSA-N	236.340	2.264	30	40	BEEB	
C[C@H](O)[C@H]1CCCCN1Cc1ccc(C#N)cc1	69809619	GFSWFQKYQRKRQJ-SWLSCSKDSA-N	244.338	2.294	30	40	BEEB	
C=CCn1c(C)cc(C(=O)CC#N)c1C	3886263	ABRVXHBXMCUTDD-UHFFFAOYSA-N	202.257	2.387	30	40	BEEB	in-vitro
C[C@H](O)C1CCN(Cc2ccccc2C#N)CC1	65288559	BHRSGQFSQOYBID-LBPRGKRZSA-N	244.338	2.151	30	40	BEEB	
C=CCc1ccccc1O[C@@H]1CCNC1	14632157	GFHIHIZIVDXLJD-GFCCVEGCSA-N	203.285	2.156	30	40	BEEB	in-vitro
C=CCc1cc(C=O)ccc1OCC#N	408858547	QCENQCMDQROTEY-UHFFFAOYSA-N	201.225	2.130	30	40	BEEB	
CC[C@H](OC1CCCCC1)C(=O)N[C@@H](C)C#N	95414934	DDPMKYKSDSORQT-JQWIXIFHSA-N	238.331	2.143	30	40	BEEB	
C#CCOc1c(CC=C)cc(/C=N/O)cc1OC	409071775	SFMMXARYQFQPDM-XNTDXEJSSA-N	245.278	2.244	30	40	BEEB	
COC(=O)C#Cc1ccc(C(C)C)cc1	70835441	PYGYLWSNURBYAO-UHFFFAOYSA-N	202.253	2.335	30	40	BEEB	
CCOC(=O)[C@H]1O[C@]1(C)c1ccc(C)s1	84324596	ZXSNFFZPGJDJMU-MWLCHTKSSA-N	226.297	2.234	30	40	BEEB	
C#C[C@@]12CCN(C(=O)OC(C)(C)C)C[C@H]1C2	1083813037	XJLLVCIJEFPXMQ-MFKMUULPSA-N	221.300	2.267	30	40	BEEB	
N#Cc1ccc(-c2csc(N)n2)s1	209833510	JVOJRKACQXYOAS-UHFFFAOYSA-N	207.283	2.325	30	40	BEEB	in-vitro
N/N=C\c1cccn1-c1ccccc1Cl	5615300	JLJLGDIMBZCMPJ-ZSOIEALJSA-N	219.675	2.423	30	40	BEEB	
O=C(/C=C/[n+]1ccccc1)c1ccccc1	5601098	GSERAUBTJFYYQM-FMIVXFBMSA-N	210.256	2.328	30	40	BEEB	
N#Cc1cccnc1-n1cnc2ccccc21	8778603	ACYGUPOZMBNZKZ-UHFFFAOYSA-N	220.235	2.292	30	40	BEEB	
CCOC(=O)[C@]1(C)O[C@]1(C)c1ccccc1	1622191	JPPCBYPJJZNXQS-OLZOCXBDSA-N	220.268	2.254	30	40	BEEB	
CCCCC/N=C(\N)C(=N)NCCCCC	1673360	YGNNWTQYSXKWIR-UHFFFAOYSA-N	226.368	2.291	30	40	BEEB	
CCCCCCCC[C@@H](NC(C)=O)C(=O)O	2046420	IFNBFNVQYOIJJC-LLVKDONJSA-N	229.320	2.326	30	40	BEEB	
O=C1C=Cc2ccccc2/C1=N/Nc1cccnc1	12410207	ZCYWMIZCQAHPAA-SDXDJHTJSA-N	249.273	2.494	30	40	BEEB	
N/C(COc1c(Cl)cccc1Cl)=N/O	14807914	OJHNTLBFFQWRKW-UHFFFAOYSA-N	235.070	2.119	30	40	BEEB	
N#C[C@H](Cc1ccc(Cl)cc1)C(=O)O	19730234	LGWFQRXQEDZFHW-QMMMGPOBSA-N	209.632	2.107	30	40	BEEB	
C1C2C[C@H]3C(/C2=N\N=C2/C4C[C@@H]5C2[C@@H]5C4)[C@@H]13	38799264	YIUDXEPKYDDLNI-FKUCFQKRSA-N	212.296	2.355	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)c1cccc(F)c1	40358360	MGDVIODTCVGMOK-GFCCVEGCSA-N	220.247	2.248	30	40	BEEB	
C=C(C)CN(CC)Cc1occc1C(=O)OC	55255758	ZEXUDNYGCPKFAN-UHFFFAOYSA-N	237.299	2.464	30	40	BEEB	
Cc1ccccc1C[C@@](C)(C#N)C(=O)O	57491595	GBYFEEXZLFLYKR-LBPRGKRZSA-N	203.241	2.152	30	40	BEEB	
C=CCN1C(=O)C(C)(C)c2cc(N)ccc21	62702299	UVRDVRWJSOBFAJ-UHFFFAOYSA-N	216.284	2.079	30	40	BEEB	
C=C(Br)CN1C[C@H](C)OCC1(C)C	91089180	JSEUDVKIPZJSFL-VIFPVBQESA-N	248.164	2.394	30	40	BEEB	
O/N=C(/CCN1CCCC1)c1ccccc1	96298951	YQZXUOVPDCBDCE-YPKPFQOOSA-N	218.300	2.351	30	40	BEEB	
N[C@@H]1[C@@H]2CCC[C@@H]1C[C@@]13CCCC[C@@]21O3	100742838	KIMRBDOUXSWHTI-QNWJLWSRSA-N	207.317	2.216	30	40	BEEB	
C[C@@H]1C[C@@H]2O[C@@H]2CN1C(=O)OCc1ccccc1	113979951	PNXDCYNMWNKBAH-KGYLQXTDSA-N	247.294	2.185	30	40	BEEB	
C=CCCCNC1(c2noc(C)n2)CCC1	120434481	LLAPWPYOGUMNMS-UHFFFAOYSA-N	221.304	2.313	30	40	BEEB	
CCOc1c(Cl)cc(/C=N\O)cc1[N+](=O)[O-]	216942869	NOPJQJWTSRKLSL-WZUFQYTHSA-N	244.634	2.455	30	40	BEEB	
C=CCn1nc(C2CCCC2)c(C#N)c1N	225836833	UULJRDXEZGWGBK-UHFFFAOYSA-N	216.288	2.181	30	40	BEEB	
C=C[C@@H]1OC[C@@]2(CO)[C@@H](C)C=C(C)[C@@H]1[C@H]2C	4026518	IWUQDBGHUILOGW-VJTDZRGJSA-N	222.328	2.398	30	40	BEEB	biogenic
COc1c(Cl)cc(Cl)cc1C(=O)NO	5464499	MFIPBMZUQCPIRU-UHFFFAOYSA-N	236.054	2.121	30	40	BEEB	
COc1ccc(OC)c(/N=C2\NCCS2)c1	18179951	QPWQUTVAEWYAGY-UHFFFAOYSA-N	238.312	2.028	30	40	BEEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\C(=O)O	100366904	UVBOLVXQLDACCM-PPSQRDDLSA-N	208.257	2.023	30	40	BEEB	
N#CC[C@H](NN)c1ccc(Cl)c(Cl)c1	199557944	YOGXCROVUROLGU-VIFPVBQESA-N	230.098	2.411	30	40	BEEB	
Oc1ccc(/C=N/n2cnnc2)c2ccccc12	685937768	QBJUIWDQFZKVOY-FRKPEAEDSA-N	238.250	2.019	30	40	BEEB	
C#CC[N+](C)(C)CC#Cc1ccc(Cl)cc1	494878	WFQDVXAOVAUQLT-UHFFFAOYSA-N	232.734	2.401	30	40	BEEB	
C[C@@H]1C(=O)O[C@H]2[C@H]3[C@@H](C)C(=O)C=C[C@@]3(C)CC[C@H]12	4984512	QKFUYQHESIDKSK-OVIZQLOJSA-N	248.322	2.355	30	40	BEEB	biogenic
N#Cc1cc([N+](=O)[O-])c(Br)cc1F	22199687	AKDJYVCDRJPTJU-UHFFFAOYSA-N	245.007	2.368	30	40	BEEB	
N#CCSCC(=O)Nc1cc(F)ccc1F	40513008	FBINWQJEMJLKQA-UHFFFAOYSA-N	242.250	2.160	30	40	BEEB	
C=CCC[C@H](CC=O)NC(=O)OC(C)(C)C	72481765	UQSVBNCEZCRCFO-SNVBAGLBSA-N	227.304	2.435	30	40	BEEB	
N#CC1(c2cccc(Br)n2)CC1	95642750	UNCKVSPYCDOOSJ-UHFFFAOYSA-N	223.073	2.399	30	40	BEEB	
O=C(O)c1cc(C#Cc2ccccc2)ccn1	98175362	YONZNGCOEJUUNI-UHFFFAOYSA-N	223.231	2.180	30	40	BEEB	
C=C(C)CSc1nnc(S)s1	6456712	LYACDTKBGSZTEX-UHFFFAOYSA-N	204.345	2.495	30	40	BEEB	
COc1ccc(/C=N/NC(C)(C)C)c(OC)c1	3231818	ALDHSIAJRPJRNA-NTEUORMPSA-N	236.315	2.426	30	40	BEEB	
C#CCN(C(=O)c1ccncc1F)C1CCCC1	98019153	PXJITQPORGIKNO-UHFFFAOYSA-N	246.285	2.239	30	40	BEEB	
CCOC(=O)[C@H]1O[C@]1(C)c1ccc(F)cc1	84324498	ANXSZPSRSYZERM-ZYHUDNBSSA-N	224.231	2.003	30	40	BEEB	
C=C(C)C(CC)(C(=O)OCC)C(=O)OCC	1600394	BFMHOSLJNWFZOE-UHFFFAOYSA-N	228.288	2.085	30	40	BEEB	
CN(CCC#N)C(=O)Nc1ccccc1	1681201	ZMRWIPXKOQXOBE-UHFFFAOYSA-N	203.245	2.064	30	40	BEEB	
C=CCNC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C	2666429	ZBCCTEPTZKHJSJ-UONOGXRCSA-N	235.327	2.074	30	40	BEEB	
Cc1nnc(SC[C@@H](C#N)CCC#N)s1	66239318	MJIPYJIMVYVFJO-MRVPVSSYSA-N	238.341	2.382	30	40	BEEB	
CN(CC#N)C(=O)[C@H]1C[C@H]1c1ccccc1Cl	69893940	AYQUFJSSKXDHKU-QWRGUYRKSA-N	248.713	2.425	30	40	BEEB	
N#Cc1cnc(N2CCCCCCC2)nc1	96511741	UJKFXRPFUOJWQF-UHFFFAOYSA-N	216.288	2.119	30	40	BEEB	
CC1(C)[C@]2(C(=O)O)CC[C@]1(C)/C(=N/O)C2	100319159	NSRBNLPONXTVQG-FYLRKMKASA-N	211.261	2.118	30	40	BEEB	
C=C[C@@H]1C[C@H]2C[C@@H]1[C@H]1[C@@H]3C[C@H]([C@H]4O[C@H]34)[C@H]21	103905542	BXWFCHBBMSSIQJ-KEPXUHTASA-N	202.297	2.478	30	40	BEEB	
O=C(O)C#Cc1ccc(Cl)cc1Cl	1577721	OSHXQMWUABGGBV-UHFFFAOYSA-N	215.035	2.430	30	40	BEEB	
CCOC(=O)C[C@H](C#N)c1ccc([N+](=O)[O-])cc1	1652297	CMJSVXFBYUAUMA-SNVBAGLBSA-N	248.238	2.155	30	40	BEEB	
C=C(C)[C@@]1(C)CC(=O)N1C(=O)OC(C)(C)C	72481914	FGFGDNJWOQMEEK-GFCCVEGCSA-N	225.288	2.489	30	40	BEEB	
C#C[C@@H](C)OC(=O)c1ccccc1COC	96442455	RZHCWSRTAMPKLF-SNVBAGLBSA-N	218.252	2.012	30	40	BEEB	
COC(=O)/C(O)=C/C(=O)c1ccc(C)cc1C	100010698	NLDDBGYHIPWLEC-GHXNOFRVSA-N	234.251	2.101	30	40	BEEB	
O=[N+]([O-])c1ccc2c(c1)/C(=N\O)CCC2	104151677	VPBBNFCFLAHMSJ-KHPPLWFESA-N	206.201	2.109	30	40	BEEB	
N#C[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O	585656338	VRTSYSLZQNRICM-QMMMGPOBSA-N	243.184	2.472	30	40	BEEB	
Cc1c(Cl)cccc1NN=C(C#N)C#N	578917	BGZULUHXFDDUEM-UHFFFAOYSA-N	218.647	2.463	30	40	BEEB	
N#Cc1cnn2c(C(F)F)cc(C(F)F)nc12	2727285	UHKNBDXJDNHOEB-UHFFFAOYSA-N	244.151	2.476	30	40	BEEB	
CC(C)/N=C/c1cc2ccccc2[nH]c1=O	5026854	YTSAETWZKYMGEO-RIYZIHGNSA-N	214.268	2.355	30	40	BEEB	
O=C(O)c1ccnc([C@H]2CCCC/C2=N\O)c1	5269242	JRTORLAQVVYCBZ-SUFRGBFDSA-N	234.255	2.268	30	40	BEEB	
C=CCNC(=O)Nc1c[nH]c2ccccc12	5299841	NBHQFESDCYTQKX-UHFFFAOYSA-N	215.256	2.475	30	40	BEEB	
CCO/N=C1\CC(C)(C)Cc2nc(N)sc21	6709351	HOQDMDHFRAIQFJ-RIYZIHGNSA-N	239.344	2.438	30	40	BEEB	
COc1cc2c(cc1OC)OCC(C(C)=O)=C2	39120881	GPCOYZZHJGGGBZ-UHFFFAOYSA-N	234.251	2.069	30	40	BEEB	
C=CCNC(=O)c1nnsc1-c1ccccc1	72240010	JCIXIGLVYJWHNK-UHFFFAOYSA-N	245.307	2.121	30	40	BEEB	
CC(C)(O)CCNc1cccc(F)c1C#N	86235335	XQRICSARXBKADJ-UHFFFAOYSA-N	222.263	2.270	30	40	BEEB	
CC(C)(C)Oc1ccc(C#CC(=O)O)cc1	95631450	WFIMXWPIUNGYOT-UHFFFAOYSA-N	218.252	2.300	30	40	BEEB	in-vitro
CN(c1ccc([N+](=O)[O-])c(C#N)c1)C1CCC1	97144972	ZQVNQTWPJGMHBQ-UHFFFAOYSA-N	231.255	2.455	30	40	BEEB	
C#Cc1cccc(NCc2ccnn2CC)c1	97146797	FECOWSJKXAXKJL-UHFFFAOYSA-N	225.295	2.496	30	40	BEEB	
CCOC[C@@H](C)OC(=O)c1sccc1C#N	190691261	ISAOCOXCMNZHHT-MRVPVSSYSA-N	239.296	2.202	30	40	BEEB	
N#CC(=O)CNc1ccc2ccccc2c1	226825357	ZDZVQHDNTZLVFJ-UHFFFAOYSA-N	210.236	2.344	30	40	BEEB	
COC(=O)CCCC(=O)c1ccccc1C#N	575361773	GGOGKONBBICDGY-UHFFFAOYSA-N	231.251	2.084	30	40	BEEB	
N#C[C@H]1CC(=O)N(c2cccc(Cl)c2)C1	11894238	WISVZUWUDGREDZ-MRVPVSSYSA-N	220.659	2.216	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)c1ccc(F)cc1F	40358368	YOPKUHYIFMPNHR-GFCCVEGCSA-N	238.237	2.387	30	40	BEEB	
CCOC(=O)[C@H](C#N)c1ccc(F)cc1F	80986324	PQARSGGUXASQSE-SECBINFHSA-N	225.194	2.135	30	40	BEEB	
COCC#CCOc1ccc(C)cc1OC	95449573	BPCSFEMELUEIAM-UHFFFAOYSA-N	220.268	2.032	30	40	BEEB	
COc1cc(CCS)cc(F)c1F	95729304	OZWYTJLSZIPKNK-UHFFFAOYSA-N	204.241	2.446	30	40	BEEB	
C#C[C@@H](C)OC(=O)[C@H]1CSc2ccccc21	96442461	BXEFAJVZQIHMHQ-KOLCDFICSA-N	232.304	2.441	30	40	BEEB	
COC(=O)c1cc(Cl)c(C#N)nc1Cl	115862262	KKRPXIDOVGJDMU-UHFFFAOYSA-N	231.038	2.047	30	40	BEEB	
C=CCN(CC1CC1)C(=O)[C@H](N)c1ccccc1	195554752	YHMRXEDEXLIMQO-CQSZACIVSA-N	244.338	2.111	30	40	BEEB	
CCc1c(C=O)cc(C#N)n1-c1ccncc1	225304219	HPSKCJGOAKEFNR-UHFFFAOYSA-N	225.251	2.119	30	40	BEEB	
N#Cc1ccc(O)c(Br)c1F	258274413	VIGCVVJYYYCCQN-UHFFFAOYSA-N	216.009	2.165	30	40	BEEB	
CN(C)[C@H]1CCC[C@@H](Nc2cc(C#N)ccn2)C1	283914966	WSFGWWCASQFROQ-OLZOCXBDSA-N	244.342	2.238	30	40	BEEB	
Cn1cc(/C=C/C(=O)c2ccccc2)cn1	6828146	GUKZBVAEKWXIMB-BQYQJAHWSA-N	212.252	2.316	30	40	BEEB	
CC(C)CNC(=O)[C@H](C)Oc1ccc(C#N)cc1	9450061	BTXJJHKANDETLR-NSHDSACASA-N	246.310	2.098	30	40	BEEB	
O=C(/C=C\c1ccc2c(c1)OCO2)C1CC1	12417603	NWDSUOFLOXFSEW-KTAJNNJTSA-N	216.236	2.408	30	40	BEEB	
COc1ccccc1C(=O)N1CCC(C#N)CC1	32101660	DGOKZTWNSOTIKS-UHFFFAOYSA-N	244.294	2.071	30	40	BEEB	
CC#CCOc1cc(F)ccc1[N+](=O)[O-]	83549983	KFHVQFRFXKYRFY-UHFFFAOYSA-N	209.176	2.136	30	40	BEEB	
COC(=O)c1ccc2c(C#N)cccc2c1	95751980	DCWCNMSLTJKVOY-UHFFFAOYSA-N	211.220	2.498	30	40	BEEB	
C/N=C(/NCCc1cccc(F)c1)N1CCCC1	95947704	MYOLOVVBZSXRTM-UHFFFAOYSA-N	249.333	2.039	30	40	BEEB	
Cc1ccc(S(=O)(=O)OC[C@H](C)F)cc1	142854288	SEUJHBQBZYPTAF-VIFPVBQESA-N	232.276	2.058	30	40	BEEB	
CC(C)(O)C#Cc1cnn(Cc2ccccc2)c1	225748991	NKXVUDBCYSIPKQ-UHFFFAOYSA-N	240.306	2.054	30	40	BEEB	
Cc1ccc([C@@H]2CNC[C@@H]2C#N)c(Cl)c1	238521872	CUBLSXPEROIHSM-GXSJLCMTSA-N	220.703	2.475	30	40	BEEB	
O=C1N(O)[C@]2(C=CCCC2)C(=O)C12CCCCC2	75844	AVMIEYIZJRCRGK-AWEZNQCLSA-N	249.310	2.216	30	40	BEEB	
COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1	49151511	SGURKEDSDDQHST-VMPITWQZSA-N	242.278	2.325	30	40	BEEB	
N#CCn1ncnc1-c1ccccc1Cl	71893997	JXPNFNCPQPSSCL-UHFFFAOYSA-N	218.647	2.122	30	40	BEEB	
CC[C@H](CC#N)OC(=O)c1ccc(C#N)cc1	195577113	PZNKCYYVJUYVGX-GFCCVEGCSA-N	228.251	2.407	30	40	BEEB	
C[N@+]12CCCC[C@H]1[C@H](COCCC#N)CCC2	245232175	QARMSOSZILCYGF-OFQRWUPVSA-N	237.367	2.326	30	40	BEEB	
CCOc1ccccc1CN=C(N(C)C)N(C)C	252487369	HVHHSROZNAFJHC-UHFFFAOYSA-N	249.358	2.065	30	40	BEEB	
C=CCN1CCC[C@@H](c2ccc3cn[nH]c3n2)C1	257341474	ZKMWGFQIWNUYSF-GFCCVEGCSA-N	242.326	2.323	30	40	BEEB	
N#Cc1nc2cc([N+](=O)[O-])ccc2s1	45236510	NVCBSQGIYMRTGD-UHFFFAOYSA-N	205.198	2.076	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@@H](C#N)[C@H](F)C1	258209040	KWHUKXJETDUQKF-DTWKUNHWSA-N	228.267	2.105	30	40	BEEB	
C=CCNC(=O)CSCc1cccs1	40162077	QFSOFLGHCHLZBO-UHFFFAOYSA-N	227.354	2.284	30	40	BEEB	
N#Cc1cc(-c2ccc([N+](=O)[O-])cc2)no1	376542	VZRBDDFZNBXLGD-UHFFFAOYSA-N	215.168	2.121	30	40	BEEB	
CCC(CC)NC(=O)c1ccc(C#N)cc1	2656713	UHTWKOLPKCXKAL-UHFFFAOYSA-N	216.284	2.477	30	40	BEEB	
CCCCCN1CC(=O)C(c2ccccc2)=C1N	3213384	UQRKZYKOFYEHJL-UHFFFAOYSA-N	244.338	2.389	30	40	BEEB	
C[C@H](CC#N)N(C)Cc1ccc(F)cc1C#N	89894461	DXLGYDWGCFRERD-SNVBAGLBSA-N	231.274	2.431	30	40	BEEB	
COC(=O)[C@@](C)(C#N)Cc1ccccc1F	94993270	PXISKWGPFWEEHH-GFCCVEGCSA-N	221.231	2.071	30	40	BEEB	
CCS(=O)(=O)C[C@@H](C#N)C1CCCCC1	217760890	VPKQWIRJYANGBZ-LLVKDONJSA-N	229.345	2.141	30	40	BEEB	
C=CCn1c(C#N)cc(N)c1CC(C)C	225853325	ASKXZLQEUIESTO-UHFFFAOYSA-N	203.289	2.326	30	40	BEEB	
CC(C)c1nccn1[C@H]1CCCN(C[C@H]2CO2)C1	252486090	DZALLZYRMODTAK-STQMWFEESA-N	249.358	2.042	30	40	BEEB	
N#Cc1cnccc1Nc1cccc(O)c1	260599787	YIDKJIOTSGCXPX-UHFFFAOYSA-N	211.224	2.402	30	40	BEEB	
CC(=O)OC(C)(C)C(=O)c1ccccc1C#N	575361737	AZVBTKOBBZHNTK-UHFFFAOYSA-N	231.251	2.083	30	40	BEEB	
C[C@H](C#N)OCC(Cl)(Cl)Cl	1083811006	LKEAIOLRZUYVEJ-SCSAIBSYSA-N	202.468	2.285	30	40	BEEB	
N#Cc1ccc(C(F)(F)Br)nc1O	1848350510	MXUZOYDORAISOM-UHFFFAOYSA-N	249.014	2.103	30	40	BEEB	
N#CCNC(=O)c1cc(Cl)ccc1Cl	2747183	XFWYEIQYOKORKA-UHFFFAOYSA-N	229.066	2.247	30	40	BEEB	
CN/N=C/c1c(O)ccc2ccccc12	3255261	ZFXYFXFCVOGMJE-RIYZIHGNSA-N	200.241	2.099	30	40	BEEB	
CC1=C(C)C(=O)c2c(O)c(C)cc(O)c2C1=O	2158369	OUCGHLVGAZCZKQ-UHFFFAOYSA-N	232.235	2.122	30	40	BEEB	biogenic
Cc1n[nH]cc1Nc1cccc(F)c1C#N	69352110	ZSVKPMHMTXETBF-UHFFFAOYSA-N	216.219	2.473	30	40	BEEB	
N#CC1(C(=O)Nc2nc3c(s2)CCC3)CCC1	83795071	CDPSGNPKGLRYNV-UHFFFAOYSA-N	247.323	2.264	30	40	BEEB	
CCSc1ncc(Br)c(C#N)n1	217604128	ZRANCJWGKRYMQS-UHFFFAOYSA-N	244.117	2.223	30	40	BEEB	
O=C(CN(c1ccccc1)c1ccccc1)NO	217593737	AYZGWHCKPPFHLA-UHFFFAOYSA-N	242.278	2.330	30	40	BEEB	
Cc1cc(C)nc(N/N=C2/C[C@H]3C=CC[C@H]23)n1	38365770	ZKPKWTXPFZNMJW-MUFHTTJLSA-N	228.299	2.457	30	40	BEEB	
C[Si](C)(C)C#C[C@@]1(O)Cc2ccccc21	195752924	BOGFCGVROAZYPO-CYBMUJFWSA-N	216.356	2.311	30	40	BEEB	
C[Si](C)(C)C#Cc1cnn(CCF)c1	1857793482	TWOMJNDZDRCEBC-UHFFFAOYSA-N	210.328	2.082	30	40	BEEB	
C/C(=N/NC(N)=S)c1cccc2ccccc12	131161	BIKCNDWSGCWWET-DHDCSXOGSA-N	243.335	2.397	30	40	BEEB	
COC(=O)CCCC(=O)c1cccc(F)c1C#N	575361715	JEZCKMGIOWXBGL-UHFFFAOYSA-N	249.241	2.223	30	40	BEEB	
C=CCNC(=O)NCc1ccc(F)c(C)c1	32862637	IPEOOACIQAKWDQ-UHFFFAOYSA-N	222.263	2.119	30	40	BEEB	
OC1CCC(C#CC#CC2CCC(O)CC2)CC1	1689798	IDCLNYOPCDXDMC-UHFFFAOYSA-N	246.350	2.095	30	40	BEEB	
COP(=O)(OC)C(C)(C)C/C(C)=N/O	4858142	YKRMUZMCTCKOHC-VQHVLOKHSA-N	223.209	2.491	30	40	BEEB	
Cc1cs/c(=N\N=C\c2ccccc2)[nH]1	4887134	ISWPMJHILWYVLQ-KPKJPENVSA-N	217.297	2.319	30	40	BEEB	
CCc1nnc(S)n1/N=C/c1cccc(C)c1	5547807	ZXBAKCRBCOCGMB-MDWZMJQESA-N	246.339	2.320	30	40	BEEB	
Cc1csc(N/N=C\c2cccnc2)n1	31829234	YPGIPIUERQQZJE-SDQBBNPISA-N	218.285	2.293	30	40	BEEB	
Cc1nc(C(=O)NCC2CCCC2)ccc1C#N	31984672	SBIYHLRQUTYDGW-UHFFFAOYSA-N	243.310	2.182	30	40	BEEB	
CS(=O)(=O)OCCCc1ccc(Cl)cc1	39390324	NPANKSZVBOAPFP-UHFFFAOYSA-N	248.731	2.249	30	40	BEEB	
CCC[C@H](C#N)NC(=O)c1ccccc1	40352393	KPOXGNKGFGHQJK-LLVKDONJSA-N	202.257	2.109	30	40	BEEB	in-vitro
CN/N=C(\C(=O)c1ccccc1)c1ccccc1	106526379	FHXQDYMEZCTRGK-VKAVYKQESA-N	238.290	2.493	30	40	BEEB	
C=CCC(=O)n1c(=O)sc2ccccc21	40256	YWTQVZBMBMVBIV-UHFFFAOYSA-N	219.265	2.279	30	40	BEEB	
O=CC[C@@](F)(OC(F)(F)F)C(F)(F)F	2530905	OTKGJIRFRGHHTK-GSVOUGTGSA-N	228.063	2.340	30	40	BEEB	
CCOC(=O)/C(=C\c1ccc(F)cc1)C(C)=O	5723027	OKJCUOXQWLRDKY-WQLSENKSSA-N	236.242	2.361	30	40	BEEB	
O=[N+]([O-])c1ccc(-n2cccc2/C=N/O)cc1	6398732	CYQAVAHBLVZOGG-XYOKQWHBSA-N	231.211	2.194	30	40	BEEB	
Cc1ccc(C(=O)N(CCC#N)CCC#N)cc1	8372062	PVHYFRWEAKTTFW-UHFFFAOYSA-N	241.294	2.265	30	40	BEEB	
Cc1nnc(N2CCC[C@H](C)C2)c(C#N)c1C	12911839	FTIXITGFPDUJCC-VIFPVBQESA-N	230.315	2.201	30	40	BEEB	
N#Cc1ccc(Oc2ccccc2N)nc1	36667188	BYURNUGQBUVKCW-UHFFFAOYSA-N	211.224	2.328	30	40	BEEB	
CN(CCc1ccncc1)c1ncccc1C#N	41280301	XAYSLYSSGNXHCV-UHFFFAOYSA-N	238.294	2.027	30	40	BEEB	
C[C@H]1OCC[C@@H]1Sc1ccc(C#N)cn1	95973763	VJBHOHZMRIHZQV-SCZZXKLOSA-N	220.297	2.223	30	40	BEEB	
Cc1ccc([S@@](=O)CCC(C)(C)C#N)nc1	123424776	YERPAJZNRMBMOJ-MRXNPFEDSA-N	236.340	2.438	30	40	BEEB	
COc1ccc(Cn2cccc2C#N)cc1	159852232	OZPCYNQPNMZINB-UHFFFAOYSA-N	212.252	2.417	30	40	BEEB	
O=C(C=NO)Nc1ccc(Cl)cc1Cl	254404798	SMAMVCPTXWEWAE-UHFFFAOYSA-N	233.054	2.392	30	40	BEEB	
Cn1ncc2c(Br)cc(C#N)cc21	261340376	HJJJELNEXSYNRY-UHFFFAOYSA-N	236.072	2.207	30	40	BEEB	
C=CCCC(=O)NC[C@@H]1COc2ccccc21	345490404	UNFMCBXXAYYLCF-LLVKDONJSA-N	231.295	2.245	30	40	BEEB	
N#Cc1c(Cl)nc2c(c1C#N)CCCC2	4807039	YVDFEJVMDXVRSV-UHFFFAOYSA-N	217.659	2.357	30	40	BEEB	
C=CCNC(=O)c1ccc(-n2nccc2C)cc1	8074848	JYNNEODIDXPESO-UHFFFAOYSA-N	241.294	2.097	30	40	BEEB	
N#Cc1cccc([C@@H](O)C(F)(F)F)c1	43367865	LBZZRKWNYXSDDK-MRVPVSSYSA-N	201.147	2.154	30	40	BEEB	
CO[C@@H]1CCC[C@H]1OC(=O)c1ccccc1C#N	95944873	RCAWFSGIBLMNGN-CHWSQXEVSA-N	245.278	2.283	30	40	BEEB	
C#CCN1CCC[C@H]1c1ccc(OC)c(OC)c1	32928720	YAUJNIPGWIZCCS-ZDUSSCGKSA-N	245.322	2.474	30	40	BEEB	
N#C[C@@H]1CCCN(Cc2ccccc2)C1	37245630	RNWAFQDLIHHQAP-ZDUSSCGKSA-N	200.285	2.422	30	40	BEEB	in-vitro
C=CCO[C@H](C)C(=O)N1CCC[C@@H]1c1ccc[nH]1	69128610	FFPFMWNUJVVDNU-DGCLKSJQSA-N	248.326	2.269	30	40	BEEB	
C/C(=C\C(=O)NCC#N)c1ccccc1C	96297513	ONHYTTNYSSCQDZ-PKNBQFBNSA-N	214.268	2.038	30	40	BEEB	
N#Cc1c(-c2cccnc2)ccnc1S	96529806	IOEWKYKAJRZKTG-UHFFFAOYSA-N	213.265	2.304	30	40	BEEB	
CN(C)/C=N\c1cccc2c1NSN2	102957879	SCKIUWVRNMEILC-POHAHGRESA-N	208.290	2.309	30	40	BEEB	
C=CC(C)(C)[C@@H](NCc1ccccc1)C(=O)O	199555154	NJWSQDPXPZJCHF-LBPRGKRZSA-N	233.311	2.442	30	40	BEEB	
C=CCSc1nc(N)c(C#N)c(C(C)C)n1	225892311	WUSWXUZNKMRJKK-UHFFFAOYSA-N	234.328	2.332	30	40	BEEB	
CCC[C@@H]1NC(SC)=NC(C)=C1C(C)=O	408732803	ZHQICSPAHGTGRY-VIFPVBQESA-N	226.345	2.340	30	40	BEEB	
Cc1n[nH]cc1/N=C/c1cccc([N+](=O)[O-])c1	18189841	NDBZXJSGOVGNNH-WUXMJOGZSA-N	230.227	2.377	30	40	BEEB	
N#Cc1ccc(C(=O)c2ccccn2)cc1	43210475	JWCRAYQKASCIMD-UHFFFAOYSA-N	208.220	2.184	30	40	BEEB	
CSc1nsc(/C=C/N(C)C)c1C#N	50399800	VAQNVGNVNAYIBX-SNAWJCMRSA-N	225.342	2.269	30	40	BEEB	
Cc1ccc(C)c(-c2csc(N=C(N)N)n2)c1	58666725	FKSFHQRVFVPYFB-UHFFFAOYSA-N	246.339	2.332	30	40	BEEB	
Fc1ccc(C#CCOCc2ncc[nH]2)cc1	96494656	DOLPCMZPWQTWES-UHFFFAOYSA-N	230.242	2.117	30	40	BEEB	
C=CCOc1c(C)cc([N+](=O)[O-])cc1C=O	225272513	PQTLWHCJAOOYDR-UHFFFAOYSA-N	221.212	2.281	30	40	BEEB	
C=CCOP(NC(C)C)NC(C)C	604252042	HXMUDJOITBCMQD-UHFFFAOYSA-N	204.254	2.412	30	40	BEEB	
O=C1C[C@H](c2ccccc2)C2=C(CCCC2=O)N1	243513	BBYMTXZYFNHJKE-LLVKDONJSA-N	241.290	2.297	30	40	BEEB	biogenic
CCCCCCCC(=O)CC(=O)OC	2575220	QOQWSGSXXQSUOD-UHFFFAOYSA-N	200.278	2.479	30	40	BEEB	in-vitro
CC(C)=C1CC[C@@H](C)C/C1=N\NC(N)=S	5763523	UPAABZKHOOKUFQ-JSGDOSECSA-N	225.361	2.332	30	40	BEEB	
N#C[C@H](C(=O)C1CC1)c1cccc(F)c1	36931242	ANJMRPWJUUUWMP-NSHDSACASA-N	203.216	2.412	30	40	BEEB	
N#Cc1c(O)cc(C(F)(F)F)cc1F	97447214	GAEWZBJUHIBWLN-UHFFFAOYSA-N	205.110	2.422	30	40	BEEB	
CCOC(=O)[C@@H](C#N)c1nsc2ccccc12	339146	RHPCAZXGWDGMAE-VIFPVBQESA-N	246.291	2.467	30	40	BEEB	
C=CC[C@H](O)c1cc(OC)ccc1OC	1613650	AGAXPAIIUSYUCN-NSHDSACASA-N	208.257	2.313	30	40	BEEB	
Cc1ccc(S(=O)(=O)OCCCCF)cc1	1847420	BMXYJHYTNRYYNY-UHFFFAOYSA-N	246.303	2.450	30	40	BEEB	
C[C@@H]1CN(Cc2cccc(C#N)c2)C[C@@H](C)O1	19425673	MFTGPNZPMGGEKJ-VXGBXAGGSA-N	230.311	2.167	30	40	BEEB	
CCN(CC)Cc1c(N)c(C#N)c2ccccn12	32603908	IVAOULUTXXENTP-UHFFFAOYSA-N	242.326	2.235	30	40	BEEB	
C=CCNC/C=C/c1ccccc1OC	67799772	JIHMLMFQXCNKTO-SOFGYWHQSA-N	203.285	2.484	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@@]1(C)C1CCCCC1	84324488	AZCAISVTMQYRRD-JQWIXIFHSA-N	212.289	2.287	30	40	BEEB	
O=C(O)C#Cc1cccc2nc3ccccc3nc12	85392191	ZYORFIXVRMPVIZ-UHFFFAOYSA-N	248.241	2.219	30	40	BEEB	
CC1CCC(N2CCN(CCCC#N)CC2)CC1	96406633	SSCTUBSHZOCBOP-UHFFFAOYSA-N	249.402	2.486	30	40	BEEB	
C=CCCN[C@@H](CO)c1cc(F)c(F)c(F)c1	96500909	QCGDIMBQOZIWCS-NSHDSACASA-N	245.244	2.303	30	40	BEEB	
C=C(Cl)CN(C)[C@H]1CCN(C)[C@H](C)C1	98018529	OFHVCSRHKIZOJZ-MNOVXSKESA-N	216.756	2.153	30	40	BEEB	
C/C(=N/O)C(=O)c1ccc(Br)cc1	100059063	SSNIXANZPPREMK-WDZFZDKYSA-N	242.072	2.482	30	40	BEEB	
COC1=C/C(=N/Cl)C=C/C1=N\Cl	100584071	SWPHLJNFOOCNJH-YOYBCKCWSA-N	205.044	2.276	30	40	BEEB	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C/C=N/NC(N)=S	100699905	JRBXNCWJGKFUMH-SQLAILRLSA-N	239.388	2.268	30	40	BEEB	
C[C@H](NC=C1C(=O)CC(C)(C)CC1=O)C1CC1	101018624	OPGVLAJKILMUGT-VIFPVBQESA-N	235.327	2.217	30	40	BEEB	
C[C@@]1(C=O)CCN(Cc2ccccc2)C1	169802140	WHUOVNQOKFWZNZ-CYBMUJFWSA-N	203.285	2.098	30	40	BEEB	
CCOc1c(C)cc([N+](=O)[O-])cc1C#N	225287425	CQQZGVIOTLVYTI-UHFFFAOYSA-N	206.201	2.174	30	40	BEEB	
CCOC(=O)Cc1csc(NN=C(C)C)n1	75518	SURRMBIDPYYWKB-UHFFFAOYSA-N	241.316	2.056	30	40	BEEB	
Cn1cc(/C=C/C(=O)c2cccs2)cn1	44894825	AUULWLKOCJSLIO-SNAWJCMRSA-N	218.281	2.378	30	40	BEEB	
CC[C@@H](C)S(=O)(=O)/N=C(\O)C1CC=CC1	97107195	WLFNQRUUJMUCEB-MRVPVSSYSA-N	231.317	2.037	30	40	BEEB	
COC(=O)[C@@H]1O[C@]1(c1ccccc1)C(C)C	39209960	HLQNWWKCUIKNIL-AAEUAGOBSA-N	220.268	2.110	30	40	BEEB	
CC/N=C(/S)N/N=C/c1sccc1C	13684794	DDGXUWOPJHYTTE-IZZDOVSWSA-N	227.358	2.286	30	40	BEEB	
O=c1[nH]c2ccccc2n1/N=C/c1ccccc1	6222653	GFEMWBXPMNPFKD-XNTDXEJSSA-N	237.262	2.212	30	40	BEEB	
N#Cc1ccccc1OCc1ccc(C(=O)O)o1	8380044	XYLIAFULSQAAKP-UHFFFAOYSA-N	243.218	2.428	30	40	BEEB	
C=C[C@@H](C)[C@@H](NCc1ccccc1)C(=O)O	199555348	CJEJKMNQJQDZLT-ZYHUDNBSSA-N	219.284	2.052	30	40	BEEB	
CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc(C)cc1	252515879	OGRCVYPUIIEIEF-JHJVBQTASA-N	249.335	2.035	30	40	BEEB	
CCCc1nnc(/N=C(\O)OCC)s1	344515	JGVGTIMVCKKTBE-UHFFFAOYSA-N	215.278	2.073	30	40	BEEB	
Cc1ccc(/C(N)=N/OC(=O)c2ccco2)cc1	4170163	ZDEZEPUNRRREQN-UHFFFAOYSA-N	244.250	2.065	30	40	BEEB	
CC[C@@]1(C)NC(=O)N(/N=C/[C@H]2CC=CCC2)C1=O	8073088	SGYQOLMPZPLFFC-OMPDBFGFSA-N	249.314	2.049	30	40	BEEB	
NC(=O)/C=C/C(=O)c1c(Cl)cccc1Cl	1568198	ZYIKIIOWBLFSTC-SNAWJCMRSA-N	244.077	2.218	30	40	BEEB	
CN/C(=N\N=C(\C)CC(C)=O)c1ccccc1	5380867	XWASUWUQYMBGRC-GDNBJRDFSA-N	231.299	2.008	30	40	BEEB	
CCOC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1c1ccco1	507948	RTSFZIIUQRGIAA-DGCLKSJQSA-N	248.278	2.462	30	40	BEEB	
O=C(C[n+]1cccc(F)c1)c1ccc(F)cc1	1595950	BKNLJDWTMPTKLP-UHFFFAOYSA-N	234.225	2.135	30	40	BEEB	
C[C@@H](C#N)OC(=O)c1c[nH]c2ccccc12	6115122	FRXFVWXIWXGZJX-QMMMGPOBSA-N	214.224	2.237	30	40	BEEB	
C=CCNC(=O)c1cc2ccccc2cc1O	13004824	YVJIPOOTYXZOSN-UHFFFAOYSA-N	227.263	2.461	30	40	BEEB	
C[C@@](N)(C#N)c1ccc(Br)cc1	22168404	ZCGGTBCPPHZRTQ-SECBINFHSA-N	225.089	2.147	30	40	BEEB	
Cc1cc(C)nc(N/N=C2/C[C@@H]3C=CC[C@H]23)n1	38365771	ZKPKWTXPFZNMJW-CTSDSRDESA-N	228.299	2.457	30	40	BEEB	
CCO/C=C\C(=O)C(Cl)(Cl)Cl	71622110	VKNLVLNOHCTKII-ARJAWSKDSA-N	217.479	2.476	30	40	BEEB	
Fc1cc(F)c(COC[C@@H]2CO2)cc1F	95096185	FKWUCZCEERLORZ-SSDOTTSWSA-N	218.174	2.019	30	40	BEEB	
C[Si](C)(C)C#Cc1ccc(C(=O)O)cn1	196290503	POBUYFYQJJZCGB-UHFFFAOYSA-N	219.316	2.009	30	40	BEEB	
N#CCc1cc(-c2ccc3c(c2)OCO3)on1	26421088	QACRJTGBJZYMHW-UHFFFAOYSA-N	228.207	2.136	30	40	BEEB	
N#Cc1cccc(NC(=O)Cc2cccnc2)c1	74724805	OWJSAMJLRXMZOR-UHFFFAOYSA-N	237.262	2.134	30	40	BEEB	
OCC[C@](F)(OC(F)(F)F)C(F)(F)F	91251938	BYUMCOXUHYUDKS-VKHMYHEASA-N	230.079	2.133	30	40	BEEB	
CCN(CC)CC#Cc1ccc(OC)c(OC)c1	95631950	BVXYHTRFQKWANQ-UHFFFAOYSA-N	247.338	2.397	30	40	BEEB	
COc1ccc(F)cc1C#C[C@@H](O)C(C)C	95633676	IMDUZBIZHUNBCS-GFCCVEGCSA-N	222.259	2.203	30	40	BEEB	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)C2C#N	97758743	SSUAZMXWFIUZBE-ULKQDVFKSA-N	222.288	2.013	30	40	BEEB	
C#CCNC(=O)c1cc2c(s1)CC[C@@H](C)C2	22760995	WXZWRKKZSHSRIF-SECBINFHSA-N	233.336	2.236	30	40	BEEB	
C(=N\Nc1ccccn1)\c1ccc2c(c1)OCO2	31667579	JGOKTUVPDMRZOW-NVNXTCNLSA-N	241.250	2.256	30	40	BEEB	
CCOC(=O)[C@H](C#N)c1ccc(C)cc1	34541562	IXYMVSSKGISESY-LLVKDONJSA-N	203.241	2.165	30	40	BEEB	
CC[C@@H](OC)C(=O)N[C@@H](C)c1ccc(C#N)cc1	49447828	WWOVOFHGBUUZIU-GXFFZTMASA-N	246.310	2.160	30	40	BEEB	
C=CCNC(=O)[C@H](C)Sc1ccccc1C#N	96423955	TUJXUTGXBYRZMK-JTQLQIEISA-N	246.335	2.341	30	40	BEEB	
C=C(C)CN(CC(=O)N(C)C)c1ccccc1	96444398	GRCVFKDVIRWBNA-UHFFFAOYSA-N	232.327	2.157	30	40	BEEB	
N#CCC(=O)Nc1cccc(Br)c1	378290	OJUWEMQIWPEFNO-UHFFFAOYSA-N	239.072	2.301	30	40	BEEB	
c1ccc2c(c1)CCC[C@@H]2OC[C@H]1CO1	3389640	CXCMOHXVOQEOBF-YPMHNXCESA-N	204.269	2.479	30	40	BEEB	in-vitro
c1ccc(N/N=C2/CCCc3nonc32)cc1	4595799	RPCILGVHYZKMTL-UVTDQMKNSA-N	228.255	2.222	30	40	BEEB	
CCNC(=S)N/N=C(\C)C1CCCCC1	5415043	OQRSBPCJPBIMCI-UKTHLTGXSA-N	227.377	2.427	30	40	BEEB	
N#Cc1c(C(F)F)nn(-c2ccccc2)c1N	6229446	ZBEVGROKESYGSL-UHFFFAOYSA-N	234.209	2.264	30	40	BEEB	
CC[C@@]1(C)NC(=O)N(/N=C/[C@@H]2CC=CCC2)C1=O	8073091	SGYQOLMPZPLFFC-YDPCZCDVSA-N	249.314	2.049	30	40	BEEB	
N#Cc1ccc(O[C@@H]2CCCNC2)cc1Cl	12359858	GPGZXKBRTANYCD-LLVKDONJSA-N	236.702	2.342	30	40	BEEB	
N#CCC(=O)c1c[nH]c2cc(F)ccc12	26461908	VZUVHCSNNJEKKO-UHFFFAOYSA-N	202.188	2.403	30	40	BEEB	in-vitro
CC[C@](C)(C#N)NC(=O)c1ccc(F)c(F)c1	40357680	SPUVVLMKANGCNC-GFCCVEGCSA-N	238.237	2.387	30	40	BEEB	
Cc1ccc(NC(=O)CSCC#N)c(F)c1	40513012	MTCSBAMDIGADOQ-UHFFFAOYSA-N	238.287	2.329	30	40	BEEB	
CN(Cc1ccco1)C(=O)C#Cc1ccccc1	80491270	OYAPJMIFUQAWET-UHFFFAOYSA-N	239.274	2.290	30	40	BEEB	
C#C[C@@H](OC(=O)c1ccccc1OC)C1CC1	97032393	OIPAJXLMPZGXFU-GFCCVEGCSA-N	230.263	2.264	30	40	BEEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCCCC1	100950430	IKOLZDMZXSLSMC-XDXXWUPGSA-N	208.305	2.101	30	40	BEEB	
CCOP(=O)(OCC)O[C@@H](C)C[C@H]1CO1	1568635	DAGYWNCBDAUDOB-IUCAKERBSA-N	238.220	2.362	30	40	BEEB	
CS/C(=C/C(=O)c1ccccc1)C(=O)O	1743579	FRKNBINFSSWNCO-JXMROGBWSA-N	222.265	2.201	30	40	BEEB	
CSc1cc(-c2ccncc2)oc(=O)c1C#N	26937605	DNYMINFGDAKGQH-UHFFFAOYSA-N	244.275	2.295	30	40	BEEB	
C[C@@H]1C[C@H]1C(=O)Nc1sccc1C#N	60391878	RCASAOYLEZJIAA-HTRCEHHLSA-N	206.270	2.214	30	40	BEEB	
C#CC[C@H](C)OC(=O)c1cccc(COC)c1	83781959	ABMNUGNIRBRSHV-NSHDSACASA-N	232.279	2.402	30	40	BEEB	
C[C@@H](OC[C@H]1CO1)c1cc(F)cc(F)c1	95096366	DWRPKDFDSBBRGW-HQJQHLMTSA-N	214.211	2.441	30	40	BEEB	
N#C[C@H](NC(=O)CC(F)(F)F)c1ccsc1	95351014	IMGAGWGIHDXUGQ-ZETCQYMHSA-N	248.229	2.381	30	40	BEEB	
CCN1CC[C@@H](NCCCCC#N)[C@H](C)C1	95967669	VOAHUURMKHNKBP-CHWSQXEVSA-N	223.364	2.000	30	40	BEEB	
C#CCCCCC(=O)N[C@]1(C#N)CCC[C@H]1C	97080669	OTIYTFNARGUBPS-OCCSQVGLSA-N	232.327	2.379	30	40	BEEB	
COc1cc(OC)cc(C2(C#N)CC2)c1	105638955	XCYWJDMZLIYLOV-UHFFFAOYSA-N	203.241	2.259	30	40	BEEB	
CCCOc1ccc(C/N=C(/N)NC2CC2)cc1	252484303	FUAIWEJEDBLATN-UHFFFAOYSA-N	247.342	2.042	30	40	BEEB	
CCC/C=N\Nc1ccnc(SC)n1	16998022	RBIWCBWIQIEULC-WDZFZDKYSA-N	210.306	2.396	30	40	BEEB	
N#Cc1cc([N+](=O)[O-])ccc1OC(F)(F)F	85224757	SPDYKDBZFOVNMP-UHFFFAOYSA-N	232.117	2.365	30	40	BEEB	
Cc1ccc(C(=O)/C=C(\O)C(=O)O)cc1C	100487013	XBZLXYPKYVRZHW-WDZFZDKYSA-N	220.224	2.013	30	40	BEEB	
CC(C)Oc1ccc(C(=O)CC=O)cc1	101835487	BONWJBJVOHMVJN-UHFFFAOYSA-N	206.241	2.246	30	40	BEEB	
CN(C[C@@H]1CCCOC1)c1ccc(C#N)cc1	107065748	WGCLUYBJQQMOST-ZDUSSCGKSA-N	230.311	2.421	30	40	BEEB	
CCc1nc(CSCCCC#N)no1	190923212	BXTYTIQQMAGZPA-UHFFFAOYSA-N	211.290	2.169	30	40	BEEB	
Cc1cc(N/C=C2/CCCCC2=O)no1	4195275	VEDBWNCWSRBVEM-CLFYSBASSA-N	206.245	2.422	30	40	BEEB	
N#Cc1cccc(CSc2cccc[n+]2[O-])c1	5780016	WUIMMMYXSAPWRD-UHFFFAOYSA-N	242.303	2.484	30	40	BEEB	
C=CCNC(=O)[C@H](CC)Oc1ccc(F)cc1	20107075	NHMCYJOAWDMUJE-LBPRGKRZSA-N	237.274	2.285	30	40	BEEB	
CN1N=C(c2ccc(Cl)cc2)N(C)[C@H]1S	43224406	LDLMVNHMAUEKNR-SNVBAGLBSA-N	241.747	2.092	30	40	BEEB	
Cc1ccc(Nc2nccnc2C#N)cc1	54379121	FXBHRKUMDCMABD-UHFFFAOYSA-N	210.240	2.400	30	40	BEEB	
Cc1[nH]c2ccccc2c1/C=N\N=C(/N)S	56658741	OPTOHAXPYRWXHN-MLPAPPSSSA-N	232.312	2.055	30	40	BEEB	
CC/N=C(\NCC)N[C@H]1C[C@@H]1c1ccccc1	58184958	LSJSLHYNLJYIMM-OLZOCXBDSA-N	231.343	2.118	30	40	BEEB	
N#Cc1cc(Br)c(O)nc1C1CC1	96510653	QZIFKMPNYCVHKV-UHFFFAOYSA-N	239.072	2.299	30	40	BEEB	
C[C@@H](C#N)N1CCC([C@@H](O)c2ccccc2)CC1	97085848	AANDWPDBTBKSLB-WFASDCNBSA-N	244.338	2.344	30	40	BEEB	
CC(C)(C)/[N+]([O-])=C\c1ccc([N+](=O)[O-])cc1	101100353	PITQLPMGJWCDRA-XYOKQWHBSA-N	222.244	2.323	30	40	BEEB	
N/N=C1/c2ccccc2-c2cccc(O)c21	104102084	QKBYBVVQVAIOPI-SQFISAMPSA-N	210.236	2.084	30	40	BEEB	
CN(C)[C@@H]1CCC[C@H](Nc2ccc(C#N)nc2)C1	195535387	RBVWLEWSMHSXGA-SMDDNHRTSA-N	244.342	2.238	30	40	BEEB	
COc1c(Br)ccc(F)c1C#N	205775011	OZUSRRAXOTZOSM-UHFFFAOYSA-N	230.036	2.468	30	40	BEEB	
CC(C)c1cc(C(C)C)c(C#N)c(=O)[nH]1	225816522	RLNNWMRRKNVYEU-UHFFFAOYSA-N	204.273	2.493	30	40	BEEB	
C=CC[C@@H](CO)Nc1ccc(C(F)(F)F)cn1	273353860	VNHDPPRTHXILDM-VIFPVBQESA-N	246.232	2.449	30	40	BEEB	
O=C(Nc1ccccc1)N1CCC(=NO)CC1	9690939	WHFYFAHQQGUPQS-UHFFFAOYSA-N	233.271	2.145	30	40	BEEB	
C[C@H]1CCCCN1Cc1ccc(/C(N)=N/O)cc1	19474052	MGQVTIUANPLABC-NSHDSACASA-N	247.342	2.156	30	40	BEEB	
CCCN1C(=O)/C(=N\O)c2cc(Cl)ccc21	46085209	RZLZHZUCINQOBA-RAXLEYEMSA-N	238.674	2.275	30	40	BEEB	
CSc1ccc(C/N=C(/N)NC(C)C)cc1	72272521	YJANKHYCDULMJI-UHFFFAOYSA-N	237.372	2.221	30	40	BEEB	
CC[C@@H](OC1CCCCC1)C(=O)N[C@H](C)C#N	95414937	DDPMKYKSDSORQT-ZYHUDNBSSA-N	238.331	2.143	30	40	BEEB	
C=CCOc1cc(C=O)cc(OCC)c1O	98087287	ZJEYPRYIUBXZPF-UHFFFAOYSA-N	222.240	2.168	30	40	BEEB	
Cc1cc(C)c(C(=O)/C=C\C(=O)O)c(C)c1	104359255	YZAVQWHPGAFDIH-PLNGDYQASA-N	218.252	2.435	30	40	BEEB	
Cc1cc(N)cc(C(F)(F)F)c1C#N	116178578	RHPLZLAXXPXQFH-UHFFFAOYSA-N	200.163	2.468	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2CCn1cccn1	662080256	OGNDJYBUCKTMHL-BETUJISGSA-N	217.316	2.066	30	40	BEEB	
Cc1ccc(C(=O)ONC(=O)C(C)(C)C)cc1	1395531	XGQLFMQCWNVIDU-UHFFFAOYSA-N	235.283	2.229	30	40	BEEB	
CCOC(=O)[C@@](F)(C#N)Cc1ccccc1	5575578	PYAYGBFZBOXDIW-LBPRGKRZSA-N	221.231	2.024	30	40	BEEB	
COc1ccc(/N=C/c2ccncc2)cn1	12618716	OBRYKZBDOABSKZ-RIYZIHGNSA-N	213.240	2.236	30	40	BEEB	
CCN1/C(=N\N)c2cccc3cccc1c23	13114140	DFSVZXRNYAZIHU-SQFISAMPSA-N	211.268	2.300	30	40	BEEB	
COc1cc(Cl)cc(C#N)c1OC(C)=O	20157674	CUZDPCLKHJIHFA-UHFFFAOYSA-N	225.631	2.146	30	40	BEEB	
C=CCO[C@H](C)C(=O)Nc1nc2ccccc2[nH]1	49287497	GOXOUTFEGGEGHY-SECBINFHSA-N	245.282	2.093	30	40	BEEB	
COCCSCc1ccc(C#N)cc1OC	95980499	IQWYOQXQGJUNPP-UHFFFAOYSA-N	237.324	2.446	30	40	BEEB	
C[C@]1(C=O)CCN(Cc2ccccc2)C1	169802142	WHUOVNQOKFWZNZ-ZDUSSCGKSA-N	203.285	2.098	30	40	BEEB	
Cc1ccc(-n2nc(C)c(C#N)c2N)cc1C	604941579	KGSKLJNADCXLBA-UHFFFAOYSA-N	226.283	2.251	30	40	BEEB	
C=CCc1c(NC(C)=O)ccc(C(C)=O)c1O	157800	DDGVTEAOSKORJC-UHFFFAOYSA-N	233.267	2.282	30	40	BEEB	
CCCc1n[nH]c(SCCCC#N)n1	23007868	NGSNZGVUTDKZOH-UHFFFAOYSA-N	210.306	2.153	30	40	BEEB	
C=C(Cl)CSc1ncnc2nc[nH]c12	8581249	DHCQTENXTQSPQS-UHFFFAOYSA-N	226.692	2.198	30	40	BEEB	in-vitro
COc1ccc(C2=CC(=O)C[C@@](C)(O)C2)cc1	40174946	CVIYBHPCAJBHDP-AWEZNQCLSA-N	232.279	2.193	30	40	BEEB	
CC[C@@H]1CCC[C@@H](CN2CCN(CC#N)CC2)C1	97372965	NSRJMPYFDGRBMZ-HUUCEWRRSA-N	249.402	2.344	30	40	BEEB	
C=CCN(C)C(=O)[C@H]1CCC(F)(F)C1	335811835	FEFPMXIOSQYQCR-QMMMGPOBSA-N	203.232	2.066	30	40	BEEB	
N#Cc1c(F)ccc(C(F)(F)F)c1O	97447216	ZPITXCPIKXPVLA-UHFFFAOYSA-N	205.110	2.422	30	40	BEEB	
C=C(C)C(=O)c1ccc(C(=O)OC)cc1	199840747	KHXONYLGXHZEIK-UHFFFAOYSA-N	204.225	2.232	30	40	BEEB	
N#Cc1cc2c(nc1O[C@@H]1CCSC1)CCC2	585651310	CJPCRJMDMUBSDD-LLVKDONJSA-N	246.335	2.326	30	40	BEEB	
C=CCOc1ccc(CN[C@@H](CC)CO)cc1	6541114	FGCNWZGFXCUFGN-ZDUSSCGKSA-N	235.327	2.112	30	40	BEEB	
C=C1C[C@]2(CC3[C@@H]4CC2C[C@H]3C4)OC1=O	104103840	PHRLVEVLCGKUDL-CHBXRKSRSA-N	204.269	2.294	30	40	BEEB	
C=C(C)[C@H]1CC=C(C)/C(=N\NC(N)=S)C1	100006852	LAOALZFUXNCQTI-FWSONLODSA-N	223.345	2.108	30	40	BEEB	
CC(C)(C#N)c1ccccc1Cn1ccnn1	128077131	SDSXAKKEDBDPGN-UHFFFAOYSA-N	226.283	2.128	30	40	BEEB	
CC(=O)C(=Cc1cccc(F)c1)C(C)=O	1625070	YDEOFZZDFQRZOQ-UHFFFAOYSA-N	206.216	2.387	30	40	BEEB	biogenic
C=CCSc1nnc(-c2ccncc2)n1C	71234701	LAKGRCRGUDUZOZ-UHFFFAOYSA-N	232.312	2.155	30	40	BEEB	
Clc1cccc(CN2CC[C@H]3O[C@H]3C2)c1	242495571	GJWCZAAYXFCFHP-NEPJUHHUSA-N	223.703	2.313	30	40	BEEB	
Cc1cc(F)cc(-n2nc(C)c(C#N)c2N)c1	604941602	TYPNUTOLZOXOGS-UHFFFAOYSA-N	230.246	2.082	30	40	BEEB	
C=C[C@@H]1OC[C@@]2(CO)[C@@H](C)C=C(C)[C@@H]1[C@@H]2C	4026516	IWUQDBGHUILOGW-YHQUGGNUSA-N	222.328	2.398	30	40	BEEB	biogenic
COc1ccc(/C=C/C(=O)[C@]2(C)O[C@@H]2C)cc1	4083837	PMXWIBYDHUMXJN-SUTNHGDISA-N	232.279	2.455	30	40	BEEB	biogenic
O=C1CCC/C1=C1\C(=O)Nc2ccccc21	4293378	YRZJEZINTDATGP-FMIVXFBMSA-N	213.236	2.145	30	40	BEEB	
CCN/C(S)=N/N=C(/C)c1ccccc1O	6050177	NNMBWANWUXJDMC-JYRVWZFOSA-N	237.328	2.012	30	40	BEEB	
C#CCNC(=O)c1oc2ccc(OC)cc2c1C	9376635	AKRCHQLACFWKBU-UHFFFAOYSA-N	243.262	2.113	30	40	BEEB	
CC(C)(C)n1cc(C#N)c2cc(C=O)cnc21	39947110	OTBGTILLAONBGQ-UHFFFAOYSA-N	227.267	2.475	30	40	BEEB	
CCN(CC)c1ncc(/C=N/O)cc1C	72222214	GDGGGVGJASLIEK-MDWZMJQESA-N	207.277	2.044	30	40	BEEB	
CCCCc1nc(/C=N/O)c(Cl)[nH]1	85348081	YFCKPMVXCSYQQG-BJMVGYQFSA-N	201.657	2.214	30	40	BEEB	
CN(C)/C=C/C(=O)c1cc(F)cc(F)c1	87282838	GCZWINPSKRVANB-ONEGZZNKSA-N	211.211	2.223	30	40	BEEB	in-vitro
CO[C@@H]1CCCC[C@@H]1Nc1ccc(C#N)nc1	195535365	WNAABDKAVPSWJN-QWHCGFSZSA-N	231.299	2.323	30	40	BEEB	
O=C1ON=C(c2ccco2)/C1=C/c1ccco1	32283	GRBLDPRTTOYPFZ-CLFYSBASSA-N	229.191	2.217	30	40	BEEB	
Oc1ccccc1/C=N/Nc1nccs1	4038835	AQJOOQHNAFGZEL-KPKJPENVSA-N	219.269	2.295	30	40	BEEB	
CC1=C[C@H](C)[C@H](/C=N/NC(N)=S)[C@@H](C)C1	4672356	SBOMWPMDKGHMIW-AFGFBXRXSA-N	225.361	2.044	30	40	BEEB	
C/N=C1\S/C(=N\c2ccc(N(C)C)cc2)N1C	18252174	KWDHPBLNQJZMDU-XSYHWHKQSA-N	248.355	2.405	30	40	BEEB	
CCCC(=O)/C=C1/c2ccccc2C(=O)N1C	29763551	VPZVIOAYNCUYAP-LCYFTJDESA-N	229.279	2.482	30	40	BEEB	
Cc1cccnc1C(=O)c1cccc(C#N)c1	45028669	CVCSVJIADBVATJ-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
COc1cccc(C(=O)C2(C#N)CCOCC2)c1	85395821	CVBFPMGSQAOCJC-UHFFFAOYSA-N	245.278	2.198	30	40	BEEB	
C#CCn1cc(CN(C)C[C@@H]2CC=CCC2)cn1	92039192	NVUZTHFDIWFRQU-CQSZACIVSA-N	243.354	2.304	30	40	BEEB	
C=CCC[C@@H](CC)NCc1ccnn1C	95420183	KXLYCYKGWIRJAM-LLVKDONJSA-N	207.321	2.255	30	40	BEEB	
N/N=C(/C(=O)c1ccccc1)c1ccccc1	95470205	CDQPGWNBSOSEMZ-DTQAZKPQSA-N	224.263	2.232	30	40	BEEB	in-vitro
CC[C@@](C)(O)C#Cc1cc(F)ccc1OC	95633641	UIRTUBWBAUDTRR-CYBMUJFWSA-N	222.259	2.347	30	40	BEEB	
CCCCCCNC1=C(C(C)=O)C(=O)CC1	100712088	PQOSNLLDZNSPDP-UHFFFAOYSA-N	223.316	2.362	30	40	BEEB	
CC1=NO/C(=C2\Sc3ccccc3C2=O)N1	102704626	OIZIFISVQBWDJJ-KHPPLWFESA-N	232.264	2.097	30	40	BEEB	
O=C(OCc1ccccc1)N1CC[C@@H]2O[C@H]2CC1	113980033	IITJMAOVBYABLN-STQMWFEESA-N	247.294	2.186	30	40	BEEB	
O=CCC(=O)c1ccc(Br)cc1	1669695	IRCGYNVVGNXQLH-UHFFFAOYSA-N	227.057	2.221	30	40	BEEB	
C=C(C)COc1ccc(NC(=O)COC)cc1	92895285	APRSBTRDKYWFLU-UHFFFAOYSA-N	235.283	2.226	30	40	BEEB	
N#Cc1ccc(C(=O)C(F)(F)F)cc1F	308779046	BUQOIWMKHCXMRQ-UHFFFAOYSA-N	217.121	2.442	30	40	BEEB	
C=CCC[C@@H](C)N[C@@H](C)C(=O)N1CCCCC1	130563615	QIGYEEXKYQOJOJ-OLZOCXBDSA-N	238.375	2.332	30	40	BEEB	
Cn1c(C#N)cc(N)c1Oc1ccc(F)cc1	225882604	FRJNSMCRHIUIKG-UHFFFAOYSA-N	231.230	2.410	30	40	BEEB	
C=C(C)CN(CC)[C@H]1CCCN(C(C)C)C1=O	95975883	XTTWAULNELCPKK-ZDUSSCGKSA-N	238.375	2.284	30	40	BEEB	
CC(=O)C(=Cc1ccc(C#N)cc1)C(C)=O	14898	WMUQCKSADOZOCX-UHFFFAOYSA-N	213.236	2.120	30	40	BEEB	
CC(=O)/C(=C/c1ccccc1)C(=O)CCN(C)C	1579756	GYFCFYWBNIIUGT-KAMYIIQDSA-N	245.322	2.180	30	40	BEEB	
COc1ccc(/C=C/C(=O)[C@@]2(C)O[C@H]2C)cc1	4083835	PMXWIBYDHUMXJN-SWBDGXHBSA-N	232.279	2.455	30	40	BEEB	biogenic
C[C@H](C#N)CSc1nnc(NC2CC2)s1	8249501	IZQJEVGMEBRCLL-ZCFIWIBFSA-N	240.357	2.364	30	40	BEEB	
CCOC(=O)/C(C)=N/Nc1ccc(C)cc1	13467905	VGQFTIZOYVRVKW-JLHYYAGUSA-N	220.272	2.346	30	40	BEEB	
CC[C@H](CC#N)NCc1ccc(C#N)cc1	37749086	BKSVUFBMUHCWIT-CYBMUJFWSA-N	213.284	2.340	30	40	BEEB	
Cc1ccc(C(=O)N(CC#N)C2CC2)cc1F	58296199	YUDSCONKUZYBEJ-UHFFFAOYSA-N	232.258	2.262	30	40	BEEB	
N#CC1(c2cc3[nH]ncc3cn2)CC2(CC2)C1	1776011353	DERLTDZKIGQDMF-UHFFFAOYSA-N	224.267	2.293	30	40	BEEB	
C=CCNC(=O)CCNc1ccccc1C	60620415	VWCOEPNWOBFMJR-UHFFFAOYSA-N	218.300	2.099	30	40	BEEB	
C[C@@]1(C(=O)Nc2ccccc2)C[C@H]2C[C@@H]1[C@H]1O[C@H]21	101011295	UWUWKISUKZUDCC-RFNSYMJRSA-N	243.306	2.439	30	40	BEEB	
CC#CCOc1ccc(OC)c(C(C)=O)c1	97144669	CDBNAPQYBDTIMZ-UHFFFAOYSA-N	218.252	2.300	30	40	BEEB	
CC#CCSc1nnc(OC(C)C)s1	95961146	ONDLVMCBXZLRAG-UHFFFAOYSA-N	228.342	2.441	30	40	BEEB	
C=CCn1c2cc(C)sc2c2cn[nH]c(=O)c21	72373460	PNEMQJPSMZCOFA-UHFFFAOYSA-N	245.307	2.434	30	40	BEEB	
CCOc1ccccc1NC(=O)C1(C#N)CC1	44225581	SJTNVGPASKSFFJ-UHFFFAOYSA-N	230.267	2.328	30	40	BEEB	
COC(=O)[C@]1(C)O[C@]1(C)c1ccc(C)cc1	85658000	OUPFXOVLUFPOGY-OLZOCXBDSA-N	220.268	2.172	30	40	BEEB	
CCCn1c(C#N)cc(N)c1N1CCCCC1	225865056	QKOZEMFZSIRXJV-UHFFFAOYSA-N	232.331	2.342	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@@]2(C3CC3)O[C@H]2C1	252509935	YYUYEDFLOYZRLT-GWCFXTLKSA-N	239.315	2.175	30	40	BEEB	
Nc1cccc2c1-c1ccccc1/C2=N\O	17420361	XRZSNPWPEMEVHA-FYWRMAATSA-N	210.236	2.476	30	40	BEEB	
Cc1cccc(C(=O)NC2(C#N)CCCCC2)n1	40217361	MEJHLUPBXVNASU-UHFFFAOYSA-N	243.310	2.346	30	40	BEEB	
C/C(CCC(=O)O)=N/Nc1ccccc1	4536284	KBIUZPWRIZWXRB-XFXZXTDPSA-N	206.245	2.339	30	40	BEEB	
C/N=C1\S/C(=C/c2ccsc2)C(=O)N1C	4704695	REBBIRPZXKWQTO-GZPHBSKSSA-N	238.337	2.280	30	40	BEEB	
COc1ccc(NC(=O)N(C)CCC#N)cc1	5719607	SITJZBOEEGJICI-UHFFFAOYSA-N	233.271	2.073	30	40	BEEB	
C=C(C)CNC(=S)NCCc1ccccc1	6262215	JZQGEPNQDNVBJI-UHFFFAOYSA-N	234.368	2.269	30	40	BEEB	
CCCCCC/C(C)=N/NC(N)=S	18191549	XSFJEVPBJGCGHZ-DHZHZOJOSA-N	201.339	2.166	30	40	BEEB	
C/C=C/C=C/C(=O)NCc1ccc(C#N)cc1	36396011	UIMPKTOXSUNQGP-MQQKCMAXSA-N	226.279	2.307	30	40	BEEB	
COc1cc2c(cc1OC)[C@@H](C#N)CC2	41211645	QVPWSYSQLULYJL-SECBINFHSA-N	203.241	2.257	30	40	BEEB	
N#CC1(COc2ccccc2)CCOCC1	85390513	JAZOQEBMYHDGLT-UHFFFAOYSA-N	217.268	2.386	30	40	BEEB	
C=CCCC(=O)Nc1cnn(C2CCOCC2)c1	96123330	FJVZHZCYHVKVLK-UHFFFAOYSA-N	249.314	2.139	30	40	BEEB	
CC1(C)OB([C@@H](N)Cc2ccccc2)OC1(C)C	196445781	ZWWOFGQJWRTEGH-LBPRGKRZSA-N	247.147	2.188	30	40	BEEB	
CN(C)/C=N/C(=O)c1ccc(F)cc1Cl	1848350239	ZBBNJWVSDQBFFK-AWNIVKPZSA-N	228.654	2.209	30	40	BEEB	
CC(=O)c1c(N)c(C#N)cn1-c1ccc(C)cc1	2890506	GDXZFQFJGDCJJK-UHFFFAOYSA-N	239.278	2.442	30	40	BEEB	
Cc1cc2oc(=O)cc(C)c2cc1OC[C@H]1CO1	6501369	PNAGERJTXIWNSP-SNVBAGLBSA-N	246.262	2.187	30	40	BEEB	
Cc1nc(C(=O)N[C@@H](C)C(C)C)ccc1C#N	32816023	XXLWRYLXEDLMDE-VIFPVBQESA-N	231.299	2.036	30	40	BEEB	
C=C(C)COc1cc(Cl)ccc1C(N)=O	49462312	NXKAQQWESINVTP-UHFFFAOYSA-N	225.675	2.394	30	40	BEEB	
Cc1cccn(Cc2ccc(C#N)cc2)c1=O	57869923	KSWVHXXQXKDIHM-UHFFFAOYSA-N	224.263	2.077	30	40	BEEB	
Cc1ccc(NC(=O)NC[C@@H](C)C#N)c(F)c1	75109155	VETDHRATOKITBR-VIFPVBQESA-N	235.262	2.415	30	40	BEEB	
N#Cc1cc(F)ccc1NC(=O)N1CCCC1	97036304	QLBGLNNBJFRLQL-UHFFFAOYSA-N	233.246	2.325	30	40	BEEB	
N#Cc1ccc(C2(C(=O)O)CCCC2)cc1	98178837	PMILUQHECXXKGR-UHFFFAOYSA-N	215.252	2.455	30	40	BEEB	
COc1c(Cl)cc(C(=O)NO)cc1Cl	196399268	ZANGITQCKKXCFY-UHFFFAOYSA-N	236.054	2.121	30	40	BEEB	
N#Cc1ccc(-c2cn3cccnc3n2)cc1	151230	IYHNIVDOVYJXSU-UHFFFAOYSA-N	220.235	2.268	30	40	BEEB	
C(=N/n1cnnc1)\c1cccc2ccccc12	229046	QYIONCSOLVIVGC-LZYBPNLTSA-N	222.251	2.314	30	40	BEEB	
N#CCSc1ncnc2ccccc12	3490768	YGTKOIRBAFXPTK-UHFFFAOYSA-N	201.254	2.245	30	40	BEEB	
Cc1cc[n+](CC(=O)Nc2cccc(C)c2)cc1	4967392	QCWDJURFQJOHTG-UHFFFAOYSA-O	241.314	2.230	30	40	BEEB	
CCO/C=C(/Cl)C(=O)C(F)(F)F	33920927	SXBAUTFCZDFBIW-ONEGZZNKSA-N	202.559	2.235	30	40	BEEB	
CN(C(=O)[C@H]1C[C@@H]1c1ccco1)C1(C#N)CCC1	49377632	XEOFPFGRTYTNGH-QWRGUYRKSA-N	244.294	2.288	30	40	BEEB	
N#Cc1cnc2c(Br)cccc2c1N	50842649	LJGQFHGNMHXKJU-UHFFFAOYSA-N	248.083	2.451	30	40	BEEB	in-vitro
CC[C@@H]1CCCCN1C(=O)CSCC#N	58393653	OAMONVOBQLFHBS-SNVBAGLBSA-N	226.345	2.034	30	40	BEEB	
CCCCOc1cc2ncc(C#N)c(C)n2n1	225725529	BOAKNAAXQGZNGB-UHFFFAOYSA-N	230.271	2.088	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1snnc1C	620317502	RQQABFFQBQYGNQ-AOOOYVTPSA-N	249.339	2.170	30	40	BEEB	
N#Cc1cnc(N2CCSCC2)c(Cl)c1	60372294	VLUPBMVYZKJCLC-UHFFFAOYSA-N	239.731	2.160	30	40	BEEB	
O=C[C@@H]1C=C2C=CC=CC(=C[C@@H](C=O)C1)C2	100358917	TXHQJSIBXSXOEO-ZIAGYGMSSA-N	214.264	2.389	30	40	BEEB	
Cc1cc(C(=O)Nc2ccc(C#N)cc2)no1	3908616	LMIDDLXXJOMAAC-UHFFFAOYSA-N	227.223	2.107	30	40	BEEB	
CC[C@H](OC)C(=O)N[C@@H](C)c1ccc(C#N)cc1	49447826	WWOVOFHGBUUZIU-GWCFXTLKSA-N	246.310	2.160	30	40	BEEB	
C[C@H](C#N)OC(=O)Cc1c[nH]c2ccccc12	6384077	VFRNDXMQULLQOJ-SECBINFHSA-N	228.251	2.166	30	40	BEEB	
O/N=C1/[C@H]2CC[C@H](N3CCCCC3)[C@H]1CC2	217348688	DNJLSRXQFNVVOH-DMZSNNIQSA-N	222.332	2.491	30	40	BEEB	
CCCOc1ccc2c(c1)[C@H](CC#N)C(=O)N2C	218779484	TZLAIVZUKRSRLC-NSHDSACASA-N	244.294	2.449	30	40	BEEB	
NCC#Cc1cc(Cl)cc(Cl)c1	91690354	QRLFSCCZQLMHJH-UHFFFAOYSA-N	200.068	2.304	30	40	BEEB	
CC[C@@H](Cc1ccccc1)N(C)CC#N	96424578	VBHVIUWJXSNLDX-ZDUSSCGKSA-N	202.301	2.463	30	40	BEEB	
COc1ccc([C@H]2C[C@H]2C=O)c(OC)c1OC	96530114	PDWNPBVOZVJPNM-WPRPVWTQSA-N	236.267	2.015	30	40	BEEB	
O=[N+]([O-])c1ccc(/C=N/c2nccs2)o1	18062338	UNQBAHANQNBDBE-BJMVGYQFSA-N	223.213	2.395	30	40	BEEB	
C=C1C(=O)O[C@H]2C[C@]3(C)C(=C(C)CC[C@H]3O)C[C@H]12	238775354	BGEGQRAHHFWWJT-CQROYNQRSA-N	248.322	2.356	30	40	BEEB	biogenic,in-vitro
C[n+]1cn(/N=C/c2ccccc2)c2ccccc21	348778	LZKFGLCPACZYBG-LFIBNONCSA-N	236.298	2.348	30	40	BEEB	
Cc1c(/C=N/O)nc2ccccc2c1C(=O)O	1736604	BAIMCWDOBUSFEC-AWNIVKPZSA-N	230.223	2.050	30	40	BEEB	
CC(=O)/C(=C\c1ccccc1)C(=O)CCN(C)C	5461093	GYFCFYWBNIIUGT-SDNWHVSQSA-N	245.322	2.180	30	40	BEEB	
N#Cc1ccc(C(=O)NCc2ccccc2)cc1	6790152	ZXWNNGBHVOGRKO-UHFFFAOYSA-N	236.274	2.488	30	40	BEEB	
N#Cc1ccc(NCc2ccc(C(=O)O)o2)cc1	8702203	PVPZNHBLTLQOOI-UHFFFAOYSA-N	242.234	2.462	30	40	BEEB	
CC[C@@H](C)NC(=O)c1ccc(C#N)cc1	12905452	NPTGRDAZDIISNU-SECBINFHSA-N	202.257	2.087	30	40	BEEB	
N#Cc1ccc(NC(=O)CC(F)(F)F)cc1	19476654	YORVYYWLCFJXSC-UHFFFAOYSA-N	228.173	2.449	30	40	BEEB	
C/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)N(C)C	22126604	APSXROZUDQVKSQ-CMDGGOBGSA-N	234.255	2.243	30	40	BEEB	
C#CCN1CCC[C@@H]1c1ccc(OC)c(OC)c1	32928722	YAUJNIPGWIZCCS-CYBMUJFWSA-N	245.322	2.474	30	40	BEEB	
C#Cc1cccc(NC(=O)[C@@H](C)OCC)c1	40523618	SOAPYJLRKXKHFG-SNVBAGLBSA-N	217.268	2.031	30	40	BEEB	
C=C1CC[C@@](C)(C(=O)C(=O)OC)C1(C)C	72207024	WWNJTJHQMMGYQN-LBPRGKRZSA-N	210.273	2.111	30	40	BEEB	
O/N=C/c1ccc(N2CCCCCC2)nc1	72225463	VSUKDWZWPZKVQN-GXDHUFHOSA-N	219.288	2.270	30	40	BEEB	
N#CC1(C(=O)c2ccccc2F)CCOCC1	85395909	NIPSQBTVMJAFBL-UHFFFAOYSA-N	233.242	2.329	30	40	BEEB	
CO[C@H](C)C/N=C(\N)Nc1ccc(C)c(C)c1	189389866	VJMBGCZPXARWIR-LLVKDONJSA-N	235.331	2.065	30	40	BEEB	
C=CCOc1c(C#N)cc(OC)cc1[N+](=O)[O-]	225289271	HJILRDYBKVTRDP-UHFFFAOYSA-N	234.211	2.040	30	40	BEEB	
Cc1ccc(C(=O)Nc2onc(C)c2C#N)cc1	1389808	ICPBIMZROWKTTQ-UHFFFAOYSA-N	241.250	2.415	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@@H]3C[C@@H]12	5371458	AGIQIKMGJVLKMA-XOBFJNJYSA-N	248.322	2.500	30	40	BEEB	biogenic,in-vitro
O=C(O)c1ccccc1/C=N\N=C/c1ccco1	8637411	KNUFNKZHRRHAIH-SFGFDRCGSA-N	242.234	2.431	30	40	BEEB	
CCCC[C@H](C=O)NC(=O)OC(C)(C)C	28353885	OBMGXPJNZKYOQY-SECBINFHSA-N	215.293	2.269	30	40	BEEB	in-vitro
C#CCOC(=O)c1ccc(N2CCC(C)=N2)cc1	61260027	NGHHCKNMJJKRMY-UHFFFAOYSA-N	242.278	2.063	30	40	BEEB	
COc1cc(OC)c2c(C#N)cn(C)c2c1	82595881	VVVIUPMEAGLAKD-UHFFFAOYSA-N	216.240	2.067	30	40	BEEB	
CCOC(=O)[C@H]1O[C@@]1(C)c1ccccc1F	84324533	NRRBJOVIYKOYOP-PWSUYJOCSA-N	224.231	2.003	30	40	BEEB	
ON=Cc1ccc(OC(F)(F)F)cc1	252470046	SFLMISFBFTUVTD-UHFFFAOYSA-N	205.135	2.393	30	40	BEEB	
C=C(C)CNC(=S)N/N=C/c1ccsc1	3350590	UVRHRKCLAMHRBK-WUXMJOGZSA-N	239.369	2.122	30	40	BEEB	
CC(C)NC(=S)NN=C1CCCCC1	5119973	LUEMEYSBZYYJKB-UHFFFAOYSA-N	213.350	2.179	30	40	BEEB	
N#Cc1ccccc1Oc1ccc(N)cn1	19264091	HUCIFPNCTYDVQG-UHFFFAOYSA-N	211.224	2.328	30	40	BEEB	in-vitro
C[C@@]12CCN(Cc3ccccc3)C[C@@H]1O2	38875999	NNYIWPJHGHKXFZ-QWHCGFSZSA-N	203.285	2.050	30	40	BEEB	
CN(CC#N)CCCOc1ccc(F)cc1	42147419	MVORNKLIGQMEEC-UHFFFAOYSA-N	222.263	2.050	30	40	BEEB	
N#Cc1cccc2c(CCC(=O)O)c[nH]c12	49582158	CFMSWGCGTBAMCW-UHFFFAOYSA-N	214.224	2.057	30	40	BEEB	
NC(=O)c1ccc(C#Cc2ccccc2)cc1	59679948	BUYMZAQOVUSJPV-UHFFFAOYSA-N	221.259	2.185	30	40	BEEB	
COc1ccc([C@H](C)OC[C@@H]2CO2)c(OC)c1	95096323	MVTJOLJKASXLKU-GXSJLCMTSA-N	238.283	2.180	30	40	BEEB	
CO[C@@H](C)CCOC(=O)c1cccc(CC#N)c1	96442889	UIWNQASKIGJZSE-NSHDSACASA-N	247.294	2.334	30	40	BEEB	
C[C@@H](O)[C@@H]1CCCN(CC(C)(C)CCC#N)C1	97162230	FTCRBVXASDEVFN-CHWSQXEVSA-N	238.375	2.409	30	40	BEEB	
CCCCCCCC[S@@](=O)CCCO	98008410	MBWCEVJTUZHUBM-AWEZNQCLSA-N	220.378	2.478	30	40	BEEB	
CC1(C)C(=O)[C@]2(Br)CC[C@]1(C=O)C2	103708457	PEYSPLXOZCTTJN-ZJUUUORDSA-N	245.116	2.098	30	40	BEEB	
Cc1cccc(Nc2ccc(C#N)nn2)c1	301926284	MWSYEKUFSSYTKB-UHFFFAOYSA-N	210.240	2.400	30	40	BEEB	
CCOc1ccccc1/N=C1\CCCN1	2638112	WPGSMSNHAMZINK-UHFFFAOYSA-N	204.273	2.499	30	40	BEEB	
C#CCOc1ccc(/C=C/C(=O)O)cc1OCC	6595595	HPIONSQFGNSPIF-SOFGYWHQSA-N	246.262	2.195	30	40	BEEB	
C=C(CC(=O)c1ccc(C)cc1)C(=O)O	6668742	SWFCMNDUPOTXGT-UHFFFAOYSA-N	204.225	2.209	30	40	BEEB	
CCCc1[nH]c(=O)c(C#N)c2c1CCCC2	8672072	BTCVFONGAMKUGE-UHFFFAOYSA-N	216.284	2.078	30	40	BEEB	
CC(C)=C1CC[C@@H](C)C/C1=N/NC(N)=S	17353090	UPAABZKHOOKUFQ-ZGFGWORNSA-N	225.361	2.332	30	40	BEEB	
COC(=O)c1cccc2[nH]cc(CC#N)c12	26894224	GGPQYXDLCHBRIS-UHFFFAOYSA-N	214.224	2.021	30	40	BEEB	
N#CCC(=O)Nc1ccc(Cl)c(F)c1	42320245	GYTWEAORAFAWFB-UHFFFAOYSA-N	212.611	2.331	30	40	BEEB	
CCN(CC#N)C(=O)/C=C/c1cccc(OC)c1	58046145	ANTTWFAOKJXUPJ-BQYQJAHWSA-N	244.294	2.080	30	40	BEEB	
CC(C)CO[C@H]1CCN(C[C@H](C#N)CCC#N)C1	89840278	VUTPOFIPOQVRSH-KBPBESRZSA-N	249.358	2.177	30	40	BEEB	
C[C@@H](NC(=O)C1(C#N)CC1)c1ccccc1	156816937	NMGRMBAFIDCRKE-SNVBAGLBSA-N	214.268	2.168	30	40	BEEB	
Cc1nc(SC2CCCC2)nc(N)c1C#N	225890921	YTUKITHRWDIUOU-UHFFFAOYSA-N	234.328	2.274	30	40	BEEB	
NC(=O)c1ccccc1/N=C/c1ccc(O)cc1	297492	ZHAHOPNQFGYRKC-CXUHLZMHSA-N	240.262	2.242	30	40	BEEB	
C=C[C@H](CCC[C@@H](C=C)OC(C)=O)OC(C)=O	1670401	IZZJPIDJHJEYFP-CHWSQXEVSA-N	240.299	2.392	30	40	BEEB	
N#CCCn1cc(C#N)c(-c2ccccc2)n1	3188067	FCAXKIQXDUUWOE-UHFFFAOYSA-N	222.251	2.335	30	40	BEEB	
C=C(C)Cc1cccc(C(=O)OC)c1O	34354017	FCIGRPFWKHSHPU-UHFFFAOYSA-N	206.241	2.297	30	40	BEEB	
N#Cc1cccc(CCC2OCCCO2)c1	43214484	GMDZWEAZWHXADI-UHFFFAOYSA-N	217.268	2.254	30	40	BEEB	
CC(C)c1ccc([C@@H]2OC(N)=C(O)C2=O)cc1	103606137	YLLBTEGOIACVFC-LBPRGKRZSA-N	233.267	2.136	30	40	BEEB	
Oc1ccc(/C=N/c2nccs2)c(O)c1	123449	BIPYEPDCLVYFRD-WUXMJOGZSA-N	220.253	2.305	30	40	BEEB	
O=C(O)C1(c2ccccc2)CCC(=NO)CC1	4692449	DZVGSXYKDOUSPX-UHFFFAOYSA-N	233.267	2.413	30	40	BEEB	
C=CCNC(=O)c1ccc(F)cc1Cl	13004768	ACXATIRYPKCNLX-UHFFFAOYSA-N	213.639	2.395	30	40	BEEB	
N#C[C@@H](C(=O)C1CC1)c1ccc(F)cc1	36930913	QXJZSMAUMVAXOE-LLVKDONJSA-N	203.216	2.412	30	40	BEEB	
CCOC(=O)c1c(C)[nH]c(/C(C)=N/O)c1C	100820640	VFYIBZUDZVXJKU-MDWZMJQESA-N	224.260	2.006	30	40	BEEB	
CSCCC(=O)c1cccc(C#N)c1	308448845	BHNQJUOOYAXSFP-UHFFFAOYSA-N	205.282	2.494	30	40	BEEB	
CC(/C=N/N1CCN(C)CC1)=C\c1ccccc1	4933317	WDJFFKOWRKMSSZ-ZAVUQCBESA-N	243.354	2.323	30	40	BEEB	
C=CCN1C(=N)S/C(=C/c2ccco2)C1=O	5725784	WMRYGYALPBKDOR-DDJPVFQGSA-N	234.280	2.317	30	40	BEEB	
O=C(O)/C(Cc1ccc(Cl)cc1Cl)=N/O	16921162	MWFZHPKGSYBDFA-XYOKQWHBSA-N	248.065	2.451	30	40	BEEB	
N#Cc1ccc(OCCCN2CCCC2)cc1	33962077	FOITYXBAHNEJDF-UHFFFAOYSA-N	230.311	2.423	30	40	BEEB	
C[C@@H](C#N)NC(=O)c1c(F)cccc1Cl	40350177	QWWHTIYJGWOCOT-LURJTMIESA-N	226.638	2.121	30	40	BEEB	
C=C(C)CN(CC)Cc1nnc(CC)o1	54115332	CIEVCLVREOFKGM-UHFFFAOYSA-N	209.293	2.030	30	40	BEEB	
C#CC[C@@H](OC(=O)c1cc(C)nn1CC)C1CC1	79024018	TZHRMFQAGONKBY-CYBMUJFWSA-N	246.310	2.170	30	40	BEEB	
N#Cc1ccc(OC(F)(F)F)cc1[N+](=O)[O-]	96125832	RJIQRRVMKNNZPE-UHFFFAOYSA-N	232.117	2.365	30	40	BEEB	
COc1ccc(C)cc1NC(=O)C1(C#N)CC1	156822399	XWLRLTDKMACGGS-UHFFFAOYSA-N	230.267	2.246	30	40	BEEB	
C=C1CN(C(=O)OC(C)(C)C)Cc2ccnn21	306138932	SLCFYMZBIVEZRS-UHFFFAOYSA-N	235.287	2.105	30	40	BEEB	
COC1=CC(=O)[C@@H]2CC=C(C)C[C@@]2(C)C1=O	1600186	OKNMBZHNQLZKAQ-TVQRCGJNSA-N	220.268	2.031	30	40	BEEB	
CCOC(=O)/C(F)=C/c1ccc(C#N)cc1	1625467	COEBUPMFJTWDLS-XFFZJAGNSA-N	219.215	2.432	30	40	BEEB	
CCC[C@@H]1CCC(=C2C(=O)CCC2=O)O1	2026413	AFHDYMGMZUYZQT-MRVPVSSYSA-N	208.257	2.152	30	40	BEEB	biogenic
CCC/C=N/NS(=O)(=O)c1ccc(C)cc1	5455409	VRLJPVIFJPADLT-FMIVXFBMSA-N	240.328	2.059	30	40	BEEB	
N#C[C@]12CCC[C@H]1C[C@@H]1CCCC[C@@]1(C#N)N2N	19168260	LPUCJFQBIRHODF-XDQVBPFNSA-N	244.342	2.081	30	40	BEEB	
CC[C@H](CC#N)NCc1ccc([N+](=O)[O-])cc1	37668541	ZGUSQJUCYLOBAV-LLVKDONJSA-N	233.271	2.377	30	40	BEEB	
CC[C@H](CC#N)OC(=O)c1ccc(C)o1	187964880	MDYIQJWFRQVUFB-SECBINFHSA-N	207.229	2.437	30	40	BEEB	
CCOc1cc(Br)cc(C#N)c1O	225290322	AHBXXCKKTBMTIW-UHFFFAOYSA-N	242.072	2.425	30	40	BEEB	
CCc1ccc(-c2ccc(C#N)c(=O)[nH]2)cc1	4645229	VIYCOKLPSQGKLN-UHFFFAOYSA-N	224.263	2.476	30	40	BEEB	
COc1ccc(CN2CCC[S@@+]2C)cc1	5707358	TUPHIDFHJOHPPV-OAHLLOKOSA-N	224.349	2.064	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@H]1[C@]1(C)CO1	42331916	HOTRATBRKDMLNG-CABZTGNLSA-N	227.304	2.175	30	40	BEEB	
C[C@@H](CCO)Nc1ccc(Cl)cc1C#N	77226209	XYZBSDCMKUEJIH-QMMMGPOBSA-N	224.691	2.394	30	40	BEEB	
CC[C@H]1CCC[C@@H](CN2CCN(CC#N)CC2)C1	97372966	NSRJMPYFDGRBMZ-LSDHHAIUSA-N	249.402	2.344	30	40	BEEB	
O/N=C1C(=C/c2ccco2)/N2CCC/1CC2	100619613	GDVIGVSHAWGESR-STZLXFPOSA-N	218.256	2.176	30	40	BEEB	
CCCn1nc(Cc2ccccc2)c(C#N)c1N	145943644	BJFXSJQBLBMXFV-UHFFFAOYSA-N	240.310	2.338	30	40	BEEB	
O=C1C=C2c3ccccc3C[C@@H](C(=O)O)[C@H]2CC1	1589400	GVJYVJPGGDBGQU-GXTWGEPZSA-N	242.274	2.306	30	40	BEEB	
CC(C)(C)c1ccc(C#CC(=O)O)cc1	32010054	ZRZZGGBSKNFGQZ-UHFFFAOYSA-N	202.253	2.420	30	40	BEEB	
O=C(O)c1coc(C#Cc2ccccc2)c1	32627911	AAZNXBGLAHTTGA-UHFFFAOYSA-N	212.204	2.378	30	40	BEEB	in-vitro
c1cnc2ccc(OC[C@@H]3CO3)cc2c1	39304078	XDRGPODCOQHHRG-LLVKDONJSA-N	201.225	2.012	30	40	BEEB	
N#Cc1nc(OCC2CC2)ccc1Cl	39947474	MVAAFTUKYKGJRU-UHFFFAOYSA-N	208.648	2.395	30	40	BEEB	
Cc1cc(C)c(C)c(OCCC(=O)NCC#N)c1	69895330	WYOXOVSYCQNUTE-UHFFFAOYSA-N	246.310	2.021	30	40	BEEB	
CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H]1CO1	72207782	FYZRNCWGRLEQQV-UWVGGRQHSA-N	227.304	2.175	30	40	BEEB	
CCN1C(=O)CS/C1=N/c1ccccc1	96484592	HITYLCHSLHNSMX-VAWYXSNFSA-N	220.297	2.269	30	40	BEEB	
O/N=C1/CCC=CCC[C@@H]1N1CCCC1	100965873	FHDGRNJCVBMDGD-WYTWTNIASA-N	208.305	2.411	30	40	BEEB	
N#C[C@H]1CC[C@H]2OC[C@@H](c3ccccc3)N12	108359679	YYCQXHJPVNLKOU-FRRDWIJNSA-N	214.268	2.072	30	40	BEEB	
N#Cc1cccc(OC2CCSCC2)n1	585655256	ZCWSGGYRCNRFND-UHFFFAOYSA-N	220.297	2.228	30	40	BEEB	
Cc1csc(N/N=C/c2ccc(O)c(O)c2)n1	4475426	PEFPWSWSPXYUPB-LFYBBSHMSA-N	249.295	2.309	30	40	BEEB	
C=CCN(CC=C)C(=O)c1cccc2cn[nH]c12	29519427	RALKSKIAHSJBNN-UHFFFAOYSA-N	241.294	2.377	30	40	BEEB	
O=C(O)C#Cc1cc(Cl)cc(Cl)c1	70835986	PRBZLPHEMWDINW-UHFFFAOYSA-N	215.035	2.430	30	40	BEEB	
C[C@@H](CC#N)N1CC[C@H](CN2CCCCC2)C1	75502631	OZDBRHIAFNOZLX-UONOGXRCSA-N	235.375	2.096	30	40	BEEB	
Clc1ccccc1/C=N/N1CCOCC1	3162487	OGIIZNLWUGUTDK-UKTHLTGXSA-N	224.691	2.006	30	40	BEEB	
Cc1cc(C)nc(N/N=C/c2cccc(O)c2)n1	7891124	ROZRKKVIIRIVSA-RIYZIHGNSA-N	242.282	2.245	30	40	BEEB	
C=CCSc1nc(C)c(CCC)c(=O)[nH]1	8767787	PYYGVXVFLCFBRV-UHFFFAOYSA-N	224.329	2.309	30	40	BEEB	
N#CCN(C(=O)c1ccc(F)cc1F)C1CC1	58296127	YBBFJCNZKXOBAF-UHFFFAOYSA-N	236.221	2.093	30	40	BEEB	
C=CCC/C(O)=N/S(=O)(=O)CCCCC	73533861	BYURTDIGRLSVTI-UHFFFAOYSA-N	233.333	2.429	30	40	BEEB	
N#Cc1cccnc1NC(=O)c1ccccc1	82290903	YAFUTJUVFMGMRD-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
CCC(CC)S(=O)(=O)/N=C(\O)[C@H]1C[C@H]1C	84727704	BGBDQVICDOVDQP-APPZFPTMSA-N	233.333	2.117	30	40	BEEB	
C/N=C/c1cc2cc(C)ccc2nc1O	96101549	YBTMVLYMBQPPGW-NTUHNPAUSA-N	200.241	2.298	30	40	BEEB	
CC[C@@H](CC#N)NC(=O)c1ccc(O)cc1C	97140558	IERHTTUISOWFQU-JTQLQIEISA-N	232.283	2.123	30	40	BEEB	
N#CCc1cc(C#N)cc(Br)c1O	225724497	SBMQPJZBEIFAPN-UHFFFAOYSA-N	237.056	2.092	30	40	BEEB	
c1ccc2c(c1)CCC[C@H]2OC[C@@H]1CO1	3389643	CXCMOHXVOQEOBF-WCQYABFASA-N	204.269	2.479	30	40	BEEB	in-vitro
C[C@H](C#N)Sc1nnc(NC2CC2)s1	8249463	WOIJMJKKJBIYAH-RXMQYKEDSA-N	226.330	2.117	30	40	BEEB	
C=CCNC(=S)Nc1ccnc(Cl)c1	16138397	RAJPTHUTLCHYPT-UHFFFAOYSA-N	227.720	2.207	30	40	BEEB	
CCNc1nc2c(cc1C#N)COC(C)(C)C2	20132931	UHHXJNLBODGQKK-UHFFFAOYSA-N	231.299	2.236	30	40	BEEB	
C[C@@H](C#N)CN(C)C(=O)c1cc2c(s1)CCC2	42460074	AVAFJJRDRZOEJO-VIFPVBQESA-N	248.351	2.468	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@@]1(C)c1ccccc1F	84324536	NRRBJOVIYKOYOP-JQWIXIFHSA-N	224.231	2.003	30	40	BEEB	
COc1ccc2c(c1)C(C)(C)C/C(=N/O)C2=O	104069129	PQIFLSJMRMFNBF-KAMYIIQDSA-N	233.267	2.389	30	40	BEEB	
Cc1ccc(Cl)c(C(=O)/C=C(\O)C(=O)O)c1	106679574	NCUUXKLFAHDUDJ-YHYXMXQVSA-N	240.642	2.358	30	40	BEEB	
C=CCn1c(C#N)cc(N)c1N1CCC[C@@H](C)C1	225865871	QYJYGGKWCKZARY-LLVKDONJSA-N	244.342	2.364	30	40	BEEB	
C[C@]12CCN(Cc3ccccc3)C[C@H]1O2	242574987	NNYIWPJHGHKXFZ-OLZOCXBDSA-N	203.285	2.050	30	40	BEEB	
O=C(C[n+]1ccnc2ccccc21)c1ccccc1	1668282	RURGKZOVYPRLBW-UHFFFAOYSA-N	249.293	2.405	30	40	BEEB	
C=CCSc1nnc(NC(=O)C2CC2)s1	7594378	CTJYWAIYMNHVNK-UHFFFAOYSA-N	241.341	2.165	30	40	BEEB	
O/N=C1C(=C/c2ccccc2O)/N2CCC/1CC2	13756445	HVIGZAALJBBNCY-WQQJKMRESA-N	244.294	2.289	30	40	BEEB	
CC1CCC(/N=C(\O)Cn2ccnc2)CC1	29594182	PKHDTDLLHJFDKS-UHFFFAOYSA-N	221.304	2.418	30	40	BEEB	in-vitro
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@]1(C)CO1	42331918	HOTRATBRKDMLNG-BXKDBHETSA-N	227.304	2.175	30	40	BEEB	
SC[C@H]1CS[C@H](CS)CS1	55167324	COYTVZAYDAIHDK-OLQVQODUSA-N	212.430	2.063	30	40	BEEB	
C[C@@H](Nc1ccc(C#N)cn1)[C@@H](C)n1cccn1	69414962	COPOARIVENJTDV-GHMZBOCLSA-N	241.298	2.211	30	40	BEEB	
CCOCc1ccc(C/N=C(/N)NC(C)C)cc1	72272459	CIXXAYDRZYGOPD-UHFFFAOYSA-N	249.358	2.036	30	40	BEEB	
C[C@H](CO)SCc1cccc(C#N)c1	79089995	QYKLXAQMYFWOKJ-SECBINFHSA-N	207.298	2.172	30	40	BEEB	
CC#CCN(CCC#N)Cc1ccco1	81518213	PFUUXRUBYRYIHB-UHFFFAOYSA-N	202.257	2.019	30	40	BEEB	
C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1ccco1	96055795	BGTZDSAYKBMBEQ-UONOGXRCSA-N	232.327	2.114	30	40	BEEB	
N#C[C@H]1CNC[C@@H]1c1ccc(Cl)cc1	259835534	XVELRIRIOAPYDD-GXSJLCMTSA-N	206.676	2.167	30	40	BEEB	
C=C(C)Cn1c(C=O)nc2ccccc21	572715	RTUXHJDUBVRALL-UHFFFAOYSA-N	200.241	2.425	30	40	BEEB	
C=CCN(CC=C)S(=O)(=O)c1ccccc1	1713846	ZDOYMEKSBOLOOS-UHFFFAOYSA-N	237.324	2.049	30	40	BEEB	
CN(C)CCCNc1cccc(F)c1C#N	2577680	QOAPAPQPNXREAZ-UHFFFAOYSA-N	221.279	2.061	30	40	BEEB	
Cc1cc(CO)c(C)n1-c1ccc(C#N)cc1	8701625	XIQYKNFMGSJIKN-UHFFFAOYSA-N	226.279	2.458	30	40	BEEB	
C#Cc1cccc(NC(=O)[C@H](C)SC)c1	33242665	XAFTYTPZLJXGQO-VIFPVBQESA-N	219.309	2.358	30	40	BEEB	
CCCN(C)[C@H](C(=O)OC)c1ccc(C#N)cc1	72292465	NTBSSVKXFXXBEY-ZDUSSCGKSA-N	246.310	2.114	30	40	BEEB	
C#CCn1c(=O)ccc2c(Cl)cccc21	85398477	QVFLZECKXDBXHD-UHFFFAOYSA-N	217.655	2.288	30	40	BEEB	
CC(C)(C)c1ccc(C(=O)NC[C@H]2CO2)cc1	95096855	FAZLOONGZRJQID-LBPRGKRZSA-N	233.311	2.113	30	40	BEEB	
C#CCNC1=CC(=O)C[C@@H](CC(C)C)C1	100683065	VVLVYCVTWFAFQZ-NSHDSACASA-N	205.301	2.118	30	40	BEEB	
CCC(=O)N1C[C@@]2(C)[C@H]3CC[C@]2(C)[C@]1(C#N)C3	100983281	GTKXOPMFZQYPRI-DOERSZECSA-N	232.327	2.327	30	40	BEEB	
O=C1C=Cc2ccccc2/C1=N\Nc1ccccn1	106121651	RAXUMGMWXZYADR-OBGWFSINSA-N	249.273	2.494	30	40	BEEB	
N#C[C@H]1C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	217998226	ANNQBSYFDQKCAC-XCBNKYQSSA-N	241.699	2.026	30	40	BEEB	
CC#CCNC(=O)Nc1ncccc1OC(C)C	225509214	BEKHHSVMOZYQER-UHFFFAOYSA-N	247.298	2.014	30	40	BEEB	
CCSc1nnc(/N=C2\CCCN2)s1	2659322	ZKCMCHVRFUPOOD-UHFFFAOYSA-N	228.346	2.064	30	40	BEEB	
C#CCNC(=O)[C@@H](C)Sc1ccccc1F	40489539	BOSFBDZRUMKDIL-SECBINFHSA-N	237.299	2.056	30	40	BEEB	
C=C(C)CN(CC)C(=O)[C@H](C)SC	42880488	BRANCFMFBIXZFK-VIFPVBQESA-N	201.335	2.163	30	40	BEEB	
Cc1ncsc1C(=O)/C=C/c1cnn(C)c1	48501968	WYRIPXAYJKGUFO-ONEGZZNKSA-N	233.296	2.081	30	40	BEEB	
C=CCSc1nnnn1C1CCCC1	69416490	XILDCJBMEYUCEA-UHFFFAOYSA-N	210.306	2.066	30	40	BEEB	
N#CCCN(CC1CC1)C[C@@H]1CCCCO1	78993143	AVABJHOBGZAWJB-ZDUSSCGKSA-N	222.332	2.181	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@@]1(C)c1cccc(F)c1	84324676	NACXBCPVLNARKS-JQWIXIFHSA-N	224.231	2.003	30	40	BEEB	
C=C(C)CN1CCN(CCC(C)C)CC1	95350436	VHUDWZNXTWAYPY-UHFFFAOYSA-N	210.365	2.226	30	40	BEEB	
N#CCN1CC=C(c2c[nH]c3ncccc23)CC1	95399419	WRXXJQPXXGRPGN-UHFFFAOYSA-N	238.294	2.176	30	40	BEEB	
C=CCSCCNc1ncc(Cl)cn1	96449394	QJWFTKWFHTXZHO-UHFFFAOYSA-N	229.736	2.461	30	40	BEEB	
CC#CCCCOC(=O)c1csnc1C	97138839	OWSDIBSCRXJSQU-UHFFFAOYSA-N	223.297	2.412	30	40	BEEB	
C=CCCC1(O)CCC2(CC1)OCCO2	200819482	QQOLJEJLCSKKGE-UHFFFAOYSA-N	212.289	2.001	30	40	BEEB	
C=CC[C@@H](O)c1ccc(OC)c(OC)c1	2046506	YCTUPEKHAZEVJP-SNVBAGLBSA-N	208.257	2.313	30	40	BEEB	
C=CCn1cnnc1SC[C@H]1CCCCO1	40462692	ZQPDBLBGTKFEAD-SNVBAGLBSA-N	239.344	2.125	30	40	BEEB	
CS(=O)(=O)/N=C(\O)c1cccc2ccccc12	48478848	CPDSGZOBJNMSOE-UHFFFAOYSA-N	249.291	2.104	30	40	BEEB	
C=C(C)COc1ccc(S(C)(=O)=O)cc1	57547707	IAONADFGCWRIRM-UHFFFAOYSA-N	226.297	2.045	30	40	BEEB	
CC(C)c1n[nH]c2c1/C(=N\N)c1ccccc1-2	100947162	LKTBYYUYDWFRHZ-QINSGFPZSA-N	226.283	2.225	30	40	BEEB	
C#CC1=C[C@H](NC(=O)OC(C)(C)C)CC1	606303192	NJYBIBAIZUFZLB-SNVBAGLBSA-N	207.273	2.233	30	40	BEEB	
C[C@H](C#N)OC(=O)c1ccc(Cl)cc1O	5101855	RDZWCWZEERCCEP-ZCFIWIBFSA-N	225.631	2.114	30	40	BEEB	
CCOC(=O)N(Cc1ccccc1)C(=O)CC#N	26475894	CAAFDYKIGYVNPV-UHFFFAOYSA-N	246.266	2.085	30	40	BEEB	
C=C[C@H](c1ccccc1)[C@H](C(=O)OC)N(C)C	28628883	LMNXDEKLWOEQHI-CHWSQXEVSA-N	233.311	2.059	30	40	BEEB	
N#C[C@@H]1C[C@H](F)CN1C(=O)OCc1ccccc1	39326147	KVYBNHDQRCKGOO-RYUDHWBXSA-N	248.257	2.259	30	40	BEEB	
Cn1cc(C(=O)/C=C/c2ccc(O)cc2)cn1	49151444	ORFJWIPOCBIURL-QPJJXVBHSA-N	228.251	2.022	30	40	BEEB	
CCOC(=O)[C@@H](C#N)Cc1ccccc1C	74467905	QMBQIXFDZRTMAG-GFCCVEGCSA-N	217.268	2.240	30	40	BEEB	
COc1ccccc1[C@@H](C)OC[C@@H]1CO1	95096312	XNOGOVWXTOESSL-NXEZZACHSA-N	208.257	2.172	30	40	BEEB	
C/C(=C\C(=O)c1ccccc1)N1CCOCC1	100245797	LHPVEJGLVPQCMS-VAWYXSNFSA-N	231.295	2.105	30	40	BEEB	
N#Cc1cc([N+](=O)[O-])sc1Br	205172207	ZZJRLAIVGNGKBX-UHFFFAOYSA-N	233.046	2.290	30	40	BEEB	
O/N=C/c1cc(Br)ccc1F	2516782	JXINJMATTXHEET-ONNFQVAWSA-N	218.025	2.396	30	40	BEEB	
CC(=O)C[N+](C)(C)C/C=C\c1ccccc1	5008217	FSARRCRQIUTLLN-YFHOEESVSA-N	218.320	2.365	30	40	BEEB	
Cc1cc(=O)[nH]c(N/N=C2\CCCC[C@H]2C)n1	17352422	ARUSYOXABALNOD-RFEBYODDSA-N	234.303	2.056	30	40	BEEB	
C=C(C)Cc1c(C)nn(CCC(=O)O)c1C	19702774	ODEDGNNEIVGESB-UHFFFAOYSA-N	222.288	2.093	30	40	BEEB	
Cn1cccc1/C=N/Nc1ccc([N+](=O)[O-])cc1	20927020	TWPHEGXRSRFDFN-UKTHLTGXSA-N	244.254	2.379	30	40	BEEB	
C=C(C)CSc1nc(C)c(CC(N)=O)s1	24901822	JQASQTGQNFKKLH-UHFFFAOYSA-N	242.369	2.148	30	40	BEEB	
N#C[C@@H](c1ccccc1)[C@H]1CCCCN1	71372542	YDGDHTYZTPBCLZ-QWHCGFSZSA-N	200.285	2.436	30	40	BEEB	in-vitro
N#Cc1ccc(N2CCOC3(CCCC3)C2)nc1	84425400	NQCPSWCHGHMIGZ-UHFFFAOYSA-N	243.310	2.103	30	40	BEEB	
C#CCn1cc(-c2ccccc2F)cn1	85391562	RJMWMLSNOJKQRR-UHFFFAOYSA-N	200.216	2.322	30	40	BEEB	
COc1ccc(Cl)cc1C#C[C@H](C)O	95631532	VLQLRGRFPGCXOP-QMMMGPOBSA-N	210.660	2.081	30	40	BEEB	
Cc1nc2cc(NC(=O)C#N)ccc2s1	100063088	CWHRALWBDFLQJB-UHFFFAOYSA-N	217.253	2.067	30	40	BEEB	
CCC[C@H]1NC(SC)=NC(C)=C1C(C)=O	408732802	ZHQICSPAHGTGRY-SECBINFHSA-N	226.345	2.340	30	40	BEEB	
CC1=CC2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	3926359	HLAKJNQXUARACO-ZDUSSCGKSA-N	216.280	2.303	30	40	BEEB	biogenic,in-vitro
O=C1O/C(=C\C(=O)C(F)(F)F)c2ccccc21	4290224	YPPHWYWACBIARZ-YVMONPNESA-N	242.152	2.329	30	40	BEEB	
SCC(CS)=C(CS)CS	5496750	JILNIZGVLASAPX-UHFFFAOYSA-N	212.430	2.002	30	40	BEEB	
Oc1cccc(/C=N\Nc2ccccn2)c1	31667594	MOSGOQDBMKABII-ZROIWOOFSA-N	213.240	2.233	30	40	BEEB	
CC(C)(C#N)C(=O)Nc1nc2c(s1)CCC2	44351244	HWMIIRCABVHNAF-UHFFFAOYSA-N	235.312	2.120	30	40	BEEB	
N#CCCN(CC1CC1)C(=O)c1ccccc1	69898521	VGUBWMOGPPJOPQ-UHFFFAOYSA-N	228.295	2.452	30	40	BEEB	
CC1(C)CN(c2ccc(C#N)nc2)CCS1	81032891	RSHVCOWHJIMBPC-UHFFFAOYSA-N	233.340	2.285	30	40	BEEB	
COC(=O)[C@H]1O[C@@]1(C)c1ccc(C)cc1C	84324135	PSMNVBXMHYMPKY-YPMHNXCESA-N	220.268	2.090	30	40	BEEB	
CCCOc1nn(C)c2cc(C#N)ccc12	225773006	YTRVKGVDDSSRCJ-UHFFFAOYSA-N	215.256	2.234	30	40	BEEB	
Cc1noc(C)c1C(=O)Nc1cccc(C#N)c1	3533535	PZFKYRVIVRBYIC-UHFFFAOYSA-N	241.250	2.415	30	40	BEEB	
N[C@H]1[C@@H]2CCC[C@H]1[C@]13CCCC[C@@]1(C2)O3	4026584	KIMRBDOUXSWHTI-NAWOPXAZSA-N	207.317	2.216	30	40	BEEB	
C=C1C(=O)O[C@H]2CC3=CCC[C@@H](C)[C@@]3(C)[C@H](O)[C@@H]12	4082277	YCGJWERFZRIVQQ-JDRMZHCHSA-N	248.322	2.211	30	40	BEEB	biogenic
CC(=O)O[C@H]1C(=O)C=C[C@@]2(C)CC=CC[C@H]12	4831114	SWNQSOUAXKWLJP-RAIGVLPGSA-N	220.268	2.030	30	40	BEEB	
C=CCN[C@@H]1CCN(Cc2ccccc2)C1	20361803	UZWQRNPTKSMINY-CQSZACIVSA-N	216.328	2.037	30	40	BEEB	in-vitro
Cc1ccnc(/N=C(\N)Nc2cc(C)ccn2)c1	31623546	DNQUEUVPQSHJKT-UHFFFAOYSA-N	241.298	2.152	30	40	BEEB	
C[C@@H](O)C1CCN(Cc2ccccc2C#N)CC1	65288560	BHRSGQFSQOYBID-GFCCVEGCSA-N	244.338	2.151	30	40	BEEB	
CCC1(CNC(=O)C2(C#N)CCC2)CCC1	75108252	SSXJWZUBUYSEDL-UHFFFAOYSA-N	220.316	2.377	30	40	BEEB	
C=C(C)CN1CCC(c2cn[nH]c2)CC1	97200443	WHFFADPYPQZHTJ-UHFFFAOYSA-N	205.305	2.165	30	40	BEEB	
CCOc1ccc(C(=O)CC#N)c(OC)c1	106679690	HZTCPTUQGXXISI-UHFFFAOYSA-N	219.240	2.190	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC[C@H](O)[C@@]3(C)CC[C@H]12	253389114	PLSSEPIRACGCBO-WPLOAARJSA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
COc1ccc(/N=C\c2cccn2C)cn1	409108778	ZBKKQKQJABFRTN-LCYFTJDESA-N	215.256	2.179	30	40	BEEB	
CCO/N=C(\C)c1nc2ccccc2[nH]1	17696304	CXFBQUOXTHPZRM-RIYZIHGNSA-N	203.245	2.323	30	40	BEEB	
C=CCN1C(=O)CN=C1Nc1cc(C)cc(C)c1	20143024	HNWYLQMDWIDNRM-UHFFFAOYSA-N	243.310	2.100	30	40	BEEB	
C#CCNC(=O)c1ccc(Cl)cc1Cl	22761452	CCHLZZSMLCITSO-UHFFFAOYSA-N	228.078	2.356	30	40	BEEB	
C=CCOC[C@H](O)CSCCCC	23114862	XRFITIHUFXLJRP-JTQLQIEISA-N	204.335	2.083	30	40	BEEB	
O=C(C1=COCC1)C(Cl)(Cl)Cl	32301917	XJHUPUJCESXRQR-UHFFFAOYSA-N	215.463	2.230	30	40	BEEB	
CS[C@H](C)C(=O)Nc1ccccc1C#N	37995863	ATRIPICMGJKOSV-MRVPVSSYSA-N	220.297	2.248	30	40	BEEB	
CCC[C@@H](C#N)NC(=O)c1ccccc1	40352391	KPOXGNKGFGHQJK-NSHDSACASA-N	202.257	2.109	30	40	BEEB	in-vitro
C=C(C)CN(CC)C(=O)c1cc(C)no1	52819335	NVMVUZULDLGKEJ-UHFFFAOYSA-N	208.261	2.021	30	40	BEEB	
N#C[C@@H](c1ccccc1)[C@@H]1CCCCN1	71372539	YDGDHTYZTPBCLZ-STQMWFEESA-N	200.285	2.436	30	40	BEEB	in-vitro
CC#CCNC(=O)NC[C@@H](C)c1cccs1	95447263	RMDIQIXVDPTABJ-SNVBAGLBSA-N	236.340	2.174	30	40	BEEB	
C=CCOc1cnc2cc(F)c(F)cc2n1	95943100	SYELNZZLDRSURL-UHFFFAOYSA-N	222.194	2.473	30	40	BEEB	
C=CCC[C@H](O)CN1CC(C)(C)OC(C)(C)C1	190557964	DOXIZNPEIRTFOS-LBPRGKRZSA-N	241.375	2.203	30	40	BEEB	
CCCCCn1c(C#N)cc(N)c1OC	225872960	GHJMETIVTIBBKK-UHFFFAOYSA-N	207.277	2.141	30	40	BEEB	
C#CC[C@@H](C)NC(=O)N[C@@H](CC)CC=C	252482463	DGHBNRPTYSYZMU-MNOVXSKESA-N	208.305	2.052	30	40	BEEB	
C=C1CCCN(C(=O)c2ccncc2F)C1	618254241	STTDUUXYYASFMK-UHFFFAOYSA-N	220.247	2.013	30	40	BEEB	
N#Cc1cnc2nc1NCCCCCCC2	1767305	KEJFMFJIRDXAKR-UHFFFAOYSA-N	216.288	2.267	30	40	BEEB	
CC(C)CCN1C(=O)/C(=N\O)c2ccccc21	6459353	LUQBHVNISNMAKG-OWBHPGMISA-N	232.283	2.258	30	40	BEEB	
CCCCCC(=O)O/N=C(\C)c1cnccn1	8781849	HYKMQXCEGGMEAD-XNTDXEJSSA-N	235.287	2.324	30	40	BEEB	
CC(C)(C)OCCO/N=C(/N)c1cccs1	50957062	ROIOBRZGTVGFKH-UHFFFAOYSA-N	242.344	2.200	30	40	BEEB	
N#Cc1cccnc1N[C@@H](CO)c1ccccc1	63001471	BSOWWWQQIYIOEB-ZDUSSCGKSA-N	239.278	2.099	30	40	BEEB	
CCCCCCCCCOC[C@@H](O)CO	85479878	PMMRWKHFAAVTRP-LBPRGKRZSA-N	218.337	2.107	30	40	BEEB	
O=[N+]([O-])c1ccc(/C=N\c2nccs2)o1	104155007	UNQBAHANQNBDBE-YHYXMXQVSA-N	223.213	2.395	30	40	BEEB	
CCn1c(C#N)cc(N)c1N1CCC[C@H](C)C1	260825873	JZDNTYJKPDCHHP-JTQLQIEISA-N	232.331	2.198	30	40	BEEB	
Cc1ccc2c(c1)[C@]1(C)O[C@@H](C=CC1=O)O2	1584597	IZUJPRIAZVAYNB-STQMWFEESA-N	216.236	2.084	30	40	BEEB	
N#Cc1cnn2c1N[C@H](C1CC1)C[C@@H]2C(F)F	2784107	BSMBRDPGPIBJAJ-DTWKUNHWSA-N	238.241	2.155	30	40	BEEB	
C=CC[C@@H](C#Cc1ccccc1)N1CCOCC1	19805238	KDRAQSNCXIUFGZ-INIZCTEOSA-N	241.334	2.315	30	40	BEEB	
CC(C)(C)OC(=O)Nc1ccnc(C#N)c1	39094137	YAEVUOJCWMRCND-UHFFFAOYSA-N	219.244	2.300	30	40	BEEB	
C[C@@H]1CN([C@@H](C#N)c2cccc(F)c2)CCO1	41194336	BNOBFCYHCQYVAN-MFKMUULPSA-N	234.274	2.111	30	40	BEEB	
N#Cc1c(F)cccc1OCC[C@@H]1CCOC1=O	95974601	BGUSBCSBGXGOAQ-SECBINFHSA-N	249.241	2.029	30	40	BEEB	
COC(=O)C1(NCCCC#N)CCC(C)CC1	96424468	LCLNWSMABNEESA-UHFFFAOYSA-N	238.331	2.002	30	40	BEEB	
CC[C@H](C#N)NC(=O)c1c(C)cccc1C	96485373	ZZZPRSHJLJPGGV-LLVKDONJSA-N	216.284	2.335	30	40	BEEB	
C[C@H]1CC[C@@H](C=O)CN1C(=O)OC(C)(C)C	231243008	DSTJKJOIZJOPDY-VHSXEESVSA-N	227.304	2.221	30	40	BEEB	
C=C(C)CCNC(=O)N1CCC(F)(F)C1	334790365	XLLLGBLASKUUMY-UHFFFAOYSA-N	218.247	2.003	30	40	BEEB	
N#Cc1ccc(N2CCC[C@H](CF)C2)nc1	711511566	ZEQDOCXKZYBSPG-SNVBAGLBSA-N	219.263	2.139	30	40	BEEB	
N#CCCCOc1cccc(C(=O)O)c1	19273736	BASFOVJUGZKPIN-UHFFFAOYSA-N	205.213	2.067	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Sc1ccc(C)cn1	71855602	CIZQLLCSSPNZTJ-SNVBAGLBSA-N	236.340	2.173	30	40	BEEB	
C=CCCCNc1cc(C(N)=O)c(F)cc1F	76019805	HMPFLUVLQWRNRZ-UHFFFAOYSA-N	240.253	2.442	30	40	BEEB	
CC(=O)/C(C)=C1\C(=O)N(c2ccccc2)N=C1C	100998857	BJWAPBFZJPQXPW-LCYFTJDESA-N	242.278	2.315	30	40	BEEB	
O=c1[nH]c2ccc(/N=C/c3ccco3)cc2[nH]1	571146	LCMASIMGWTVADT-NTUHNPAUSA-N	227.223	2.200	30	40	BEEB	
C=C(C)C(=O)N1CCc2ccccc2C1	1581301	LSWRJXFXUHBUGH-UHFFFAOYSA-N	201.269	2.147	30	40	BEEB	
CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	5534593	BJPSSVHNEGMBDQ-PJQZNRQZSA-N	246.306	2.420	30	40	BEEB	biogenic
O/N=C/c1ccc(C#Cc2ccccc2)o1	5601017	AIUHZHVTKNRBJP-GXDHUFHOSA-N	211.220	2.488	30	40	BEEB	
C=CCNC(=S)N1[C@@H](C)CCC[C@@H]1C	6795676	KEIBGRPAMMGYOH-UWVGGRQHSA-N	212.362	2.310	30	40	BEEB	
C=CCNC(=O)[C@H](C)Oc1ccc(C)cc1	24576490	ZYZXFFIGIFWTBB-NSHDSACASA-N	219.284	2.065	30	40	BEEB	
Cc1nnc(COc2ccc(C#N)cc2Cl)o1	36398267	OKAIOMPJZKHOQF-UHFFFAOYSA-N	249.657	2.482	30	40	BEEB	
C#CCNC(=O)NCCc1ccc(C(C)C)cc1	40024096	CJBQEDAGVJXFKO-UHFFFAOYSA-N	244.338	2.285	30	40	BEEB	
CCN(CC#N)C(=O)[C@H]1C[C@H]1c1ccc(F)cc1	68241115	BLFIEHHVECUJTB-STQMWFEESA-N	246.285	2.301	30	40	BEEB	
CCCC1CCC2(CC1)O[C@H]2C(=O)OC	84324078	LGYYQBWKPRRDNV-YZRBJQDESA-N	212.289	2.287	30	40	BEEB	
C=CCN(CC1CC1)S(=O)(=O)C(C)(C)C	90991125	PLBMMFTWMHSERB-UHFFFAOYSA-N	231.361	2.013	30	40	BEEB	
OCCCC#Cc1cc(F)c(F)c(F)c1	95632761	CTOAWWQOZWPGJN-UHFFFAOYSA-N	214.186	2.228	30	40	BEEB	
CN(CCc1ccncc1)Cc1ccc(C#N)o1	183759920	ZMDOEFPTLMGTRH-UHFFFAOYSA-N	241.294	2.221	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@@]2(C=O)CCC[C@H]12	1535644977	HVTHBIZBDGHIFI-GXFFZTMASA-N	239.315	2.365	30	40	BEEB	
CC#CCOC[C@H]1CN(c2ccccc2)C(=O)O1	1610360	WADXSJPFEUNTFV-CYBMUJFWSA-N	245.278	2.052	30	40	BEEB	
CC(C)(C)NC(=O)Nc1ccccc1C#N	3851487	ATBJSWQCPWIEAB-UHFFFAOYSA-N	217.272	2.478	30	40	BEEB	biogenic
CCOc1ccc(/C=N\N(C)C)cc1OCC	17379060	LXZXIAPLHXUTCD-UVTDQMKNSA-N	236.315	2.380	30	40	BEEB	
CCC(=O)/C=C/n1c(=O)oc2ccccc21	368444	UZDCEJYGKDQFMS-BQYQJAHWSA-N	217.224	2.044	30	40	BEEB	
CCN/C(S)=N/N=C1CCC(C)CC1	6296187	KXVVYFWBMRAKOD-UHFFFAOYSA-N	213.350	2.448	30	40	BEEB	
Cc1ccc(C(=O)/C=C\C(=O)O)c(C)c1	17288398	WFDMCLINTAGONZ-WAYWQWQTSA-N	204.225	2.127	30	40	BEEB	
C#CC[C@H](C)OC(=O)c1ccncc1Cl	83789536	JYXNLFKIWRYZRY-QMMMGPOBSA-N	223.659	2.304	30	40	BEEB	
CCNc1cc(C#N)c([N+](=O)[O-])c(NCC)c1	84791117	ZXBBZYYHVXRPPK-UHFFFAOYSA-N	234.259	2.330	30	40	BEEB	
CCCSCC(=O)O[C@H]1CC[C@@H](C#N)C1	89960406	KZHJXELGCYVBBN-ZJUUUORDSA-N	227.329	2.365	30	40	BEEB	
C[C@@H](OC[C@H]1CO1)c1ccc(F)cc1F	95096370	BBYJAHIWKKSGPJ-APPZFPTMSA-N	214.211	2.441	30	40	BEEB	
CCOC(=O)C[N+](CC)(CC)CC=C(C)C	1837039	FCXBZXZNDUROKG-UHFFFAOYSA-N	228.356	2.372	30	40	BEEB	
O=[N+]([O-])c1ccc(N2CCCC2)c(/C=N/O)c1	4181930	KKVXIANZVGHDGZ-XYOKQWHBSA-N	235.243	2.003	30	40	BEEB	
CC(=O)[C@H](C=O)Cc1ccccc1Cl	31658818	NHPXLRPRCJJPLB-JTQLQIEISA-N	210.660	2.287	30	40	BEEB	
N#CCc1cc(-c2ccc3c(c2)OCCO3)on1	38486269	CZUACDVWNSALIO-UHFFFAOYSA-N	242.234	2.179	30	40	BEEB	
CN(CC#N)C(=O)C1(c2cccc(F)c2)CCC1	69433583	ANYFFVNLJYTVIR-UHFFFAOYSA-N	246.285	2.229	30	40	BEEB	
N#CCN1CCSC[C@@H]1c1ccccc1	75139870	JARNPXOENJYKCD-GFCCVEGCSA-N	218.325	2.300	30	40	BEEB	
Cc1ccn(Cc2cccc(F)c2)c(=O)c1C#N	95939554	PGNWVYSNDGFUOP-UHFFFAOYSA-N	242.253	2.216	30	40	BEEB	
N#Cc1c(F)cccc1Oc1ncccn1	95974622	XUOUFKNKODNRFU-UHFFFAOYSA-N	215.187	2.280	30	40	BEEB	
CCOc1ccc(Nc2ccc(C#N)nn2)cc1	301831802	ISBFWWNMSXYJQP-UHFFFAOYSA-N	240.266	2.491	30	40	BEEB	
C=CCNC(=S)NN=C1CCCCCC1	5446148	VWQGHBRBKSOSLM-UHFFFAOYSA-N	225.361	2.347	30	40	BEEB	
O=[N+]([O-])c1cccc(/C=N/c2ccncc2)c1O	5590414	RCIPTVAZQPHNCX-RIYZIHGNSA-N	243.222	2.446	30	40	BEEB	
COc1ccc(CC#N)c(Cl)c1OC	5733100	OHKWPKQYDBARHV-UHFFFAOYSA-N	211.648	2.423	30	40	BEEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\C(=O)O	11544809	UVBOLVXQLDACCM-MSPACXIBSA-N	208.257	2.023	30	40	BEEB	
COc1cccc([C@@H](C#N)C(=O)C(F)(F)F)c1	40907717	INXIMSMWCSXXNW-SECBINFHSA-N	243.184	2.434	30	40	BEEB	
N#Cc1cccc(OCc2nnc(C3CC3)o2)c1	48986678	CNMBYRPAYMIDBL-UHFFFAOYSA-N	241.250	2.398	30	40	BEEB	
CN(CCC#N)C(=O)CCc1cccs1	71185099	RNQPZYDCQRQHPJ-UHFFFAOYSA-N	222.313	2.053	30	40	BEEB	
N#CCN1CCN(C2CC2)c2ccc(F)cc21	185761589	IJXBLDIWMKKHKR-UHFFFAOYSA-N	231.274	2.138	30	40	BEEB	
C[C@@H]1C[C@@H]2O[C@@H]2CN1Cc1ccccc1	252488530	IUFYWRRPHWWKRY-KGYLQXTDSA-N	203.285	2.048	30	40	BEEB	
CCCCOC(=O)[C@H]1OC12CCCCC2	5217984	UVORFDPOKRDUBA-SNVBAGLBSA-N	212.289	2.431	30	40	BEEB	
Cc1nn(-c2ccccc2)c2ncc(C#N)c(N)c12	19897360	KRQZKQIUHRKBGE-UHFFFAOYSA-N	249.277	2.183	30	40	BEEB	
O/C(=N\c1nc(C(F)(F)F)n[nH]1)c1ccoc1	36714266	LWBAIANMSQOKQV-UHFFFAOYSA-N	246.148	2.053	30	40	BEEB	
CCN(C[C@H](C)C#N)C(=O)COc1ccccc1	42254836	COGLLGDLSBAICO-GFCCVEGCSA-N	246.310	2.074	30	40	BEEB	
CCN(CCC#N)Cc1ccc2c(c1)OCCO2	46437850	AFHKKXIMAGETSK-UHFFFAOYSA-N	246.310	2.193	30	40	BEEB	
COc1ccccc1C[C@@H](C)N(C)CC#N	88194832	OUBWHQJZEITPEL-LLVKDONJSA-N	218.300	2.082	30	40	BEEB	
COC(=O)C#Cc1ccc(Cl)cc1C	95633441	LWLWXDRRJDJZFC-UHFFFAOYSA-N	208.644	2.173	30	40	BEEB	
Cc1cc(C)c(C#N)c(N[C@H]2C[C@@H]3CC[C@@H]2O3)n1	102682314	NSNQFHMZSVOKHV-DRZSPHRISA-N	243.310	2.302	30	40	BEEB	
C=CCCC(=O)N1CC[C@@H](Oc2ccncc2)C1	244914782	BDSYYCXLIDXSDQ-CYBMUJFWSA-N	246.310	2.028	30	40	BEEB	
N#Cc1c(N)oc2cc3c(C#N)c(N)oc3cc12	1618057	MEIAFCFJXTVGOG-UHFFFAOYSA-N	238.206	2.087	30	40	BEEB	
CC/C(C)=N/NS(=O)(=O)c1ccc(C)cc1	5633715	NSCLRGGRCZEJCM-ZRDIBKRKSA-N	240.328	2.059	30	40	BEEB	
COc1ccc(Cl)cc1NC(=O)CC#N	6182192	NMWAFBAIRRHXAW-UHFFFAOYSA-N	224.647	2.201	30	40	BEEB	
N#CC[n+]1cc(-c2ccc(F)cc2)n2c1CCC2	17246609	LKYSLBGUNOXDNA-UHFFFAOYSA-N	242.277	2.051	30	40	BEEB	
CC(C)=CCC/C(C)=C\C=N/NC(N)=S	17381086	OVUJOZUSCSTKGA-VQHBBHOASA-N	225.361	2.498	30	40	BEEB	
C[C@H](C#N)Sc1nnc(-c2ccc[nH]2)o1	18366097	SDPZDHXYKUMJRT-ZCFIWIBFSA-N	220.257	2.069	30	40	BEEB	
O=C1/C(=C\c2ccccc2F)N2CCC1CC2	32506777	HGDJWXJVDOMZAH-UKTHLTGXSA-N	231.270	2.461	30	40	BEEB	
CCN(CC)COCC#Cc1ccccc1	34888814	UBNLTPHIPGOIMQ-UHFFFAOYSA-N	217.312	2.354	30	40	BEEB	
N#Cc1cnc(Nc2ccc(Cl)cc2)nc1N	78400884	FWWKYFBKARPFPR-UHFFFAOYSA-N	245.673	2.327	30	40	BEEB	
C=C(C)C(=O)N1C[C@H](C)C(=O)Nc2ccccc21	82087147	MESKLOSVUVMDBP-JTQLQIEISA-N	244.294	2.184	30	40	BEEB	
Cc1oc2ccccc2c1CN/C(N)=N/C1CC1	184815687	DJRKZWWSUHAYDH-UHFFFAOYSA-N	243.310	2.308	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]2[C@H]1C#N	260413575	PSRUWZUGGVOBHB-OPRDCNLKSA-N	222.288	2.155	30	40	BEEB	
Cc1cc2oc(=O)cc(C)c2cc1OC[C@@H]1CO1	6501368	PNAGERJTXIWNSP-JTQLQIEISA-N	246.262	2.187	30	40	BEEB	
CCOc1cc(/C=N/O)cc(Cl)c1O	11883852	FZHAXCRPUUCZGC-VZUCSPMQSA-N	215.636	2.252	30	40	BEEB	
C=CCOc1c(Cl)cc(CO)cc1OC	16971109	JMGMCYBPOCVXEC-UHFFFAOYSA-N	228.675	2.406	30	40	BEEB	
N#C[C@@H]([C@@H](O)c1ccccc1)N1CCCCC1	31760419	VVOLPFYPCCYZQQ-KBPBESRZSA-N	230.311	2.098	30	40	BEEB	
COc1cc(C(=O)N[C@H](C)CC#N)ccc1C	50336111	NLBMWKHINMDNHD-SNVBAGLBSA-N	232.283	2.036	30	40	BEEB	
COc1ccc2[nH]c3c(c2c1)CCC/C3=N/N	51330981	PNNZEUNXMCNLOQ-VBKFSLOCSA-N	229.283	2.176	30	40	BEEB	
COc1cc(C)cc2c(=O)ccn(CCC#N)c12	64874701	VQRARISLPKMZAS-UHFFFAOYSA-N	242.278	2.232	30	40	BEEB	
C=C[C@H](C)[C@H](NCc1ccccc1)C(=O)O	199555303	CJEJKMNQJQDZLT-JQWIXIFHSA-N	219.284	2.052	30	40	BEEB	
N#Cc1cc([N+](=O)[O-])c(F)cc1Br	199752402	PPKIJOKGRTZMOF-UHFFFAOYSA-N	245.007	2.368	30	40	BEEB	
Nc1ccc2c(c1)C(=NO)c1cc(N)ccc1-2	1699698	FCMKXNHOFNBHLB-UHFFFAOYSA-N	225.251	2.058	30	40	BEEB	
N#Cc1c(-c2ccc(Cl)cc2)cnnc1N	4709633	WTZNGGGFNHUEBO-UHFFFAOYSA-N	230.658	2.251	30	40	BEEB	
CCN1C(=O)C/C(=C\C(C)=O)Nc2ccccc21	8652965	XAEOTIATZZMIHS-DHZHZOJOSA-N	244.294	2.328	30	40	BEEB	
Cc1cc(COc2ccccc2C#N)on1	20253749	KEUSFCFWUIYMSA-UHFFFAOYSA-N	214.224	2.434	30	40	BEEB	
C=CCNC(=S)Nc1cccc2cnncc12	33663621	ORZOQWXTNJVGSQ-UHFFFAOYSA-N	244.323	2.102	30	40	BEEB	
C=CCNC(=O)CCn1ncc2ccc(C)cc21	40758999	ZFSLPRXZMCMLQE-UHFFFAOYSA-N	243.310	2.037	30	40	BEEB	
O=C[C@@H]1CCCCN1Cc1ccccc1	54237275	WSXCNGIPPSYDTQ-ZDUSSCGKSA-N	203.285	2.240	30	40	BEEB	in-vitro
C=CCN1CCC[C@@H](NC(=O)OC(C)(C)C)C1	56316233	BCRYHCPQNGYSMU-LLVKDONJSA-N	240.347	2.162	30	40	BEEB	
Cc1ccc2cc(C(=O)N(C)CCC#N)[nH]c2c1	58224322	DMJMPARTTMRPPT-UHFFFAOYSA-N	241.294	2.462	30	40	BEEB	
C=CCCOC(=O)[C@H](C)NC(=O)OC(C)(C)C	84098957	LDJHGGGKVXPBGT-VIFPVBQESA-N	243.303	2.019	30	40	BEEB	
CC1CCN([C@H]2CCCC/C2=N/O)CC1	100965249	KLOKLUMBWWPART-KLDSGFLGSA-N	210.321	2.491	30	40	BEEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1NCc1ccccc1	100993731	JOGYSXHYVYBWNU-WTWOXWAJSA-N	230.311	2.405	30	40	BEEB	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1CC[C@@](C)(O)[C@H]12	257529522	RDJAFOWISVMOJY-RGCMKSIDSA-N	248.322	2.356	30	40	BEEB	biogenic,in-vitro
CCS/C(N)=N\N=C\c1ccccc1	5654944	LNMWDEFEGIDRLN-XYOKQWHBSA-N	207.302	2.088	30	40	BEEB	
N#CCOC(=O)c1csc(-c2ccccc2)n1	7162029	BZROIGZEOVBDCL-UHFFFAOYSA-N	244.275	2.490	30	40	BEEB	
OC/C=C/[C@@](F)(OC(F)(F)F)C(F)(F)F	16125642	CZEJAYVQMKAUOR-ROFOPDMZSA-N	242.090	2.299	30	40	BEEB	
CC(/C=C/c1ccc(C)cc1)=N\NC(N)=S	16940762	LFISQTCRNBSZNE-HNTZWPLZSA-N	233.340	2.217	30	40	BEEB	
C[C@H]1C[C@H](C(F)(F)Cl)n2ncc(C#N)c2N1	20616881	BCKPVACWWMEOIE-CAHLUQPWSA-N	246.648	2.332	30	40	BEEB	
Cc1cc(C)c(C#N)c(N[C@@H]2C[C@H]3CC[C@@H]2O3)n1	96468211	NSNQFHMZSVOKHV-RTXFEEFZSA-N	243.310	2.302	30	40	BEEB	
CN(C)c1c(N)cc(C#N)n1C1CCCC1	225863432	ROUDHIDNUSEBAS-UHFFFAOYSA-N	218.304	2.123	30	40	BEEB	
CC1(C)OB(C2=C[C@H]3C=NN=C3C=C2)OC1(C)C	299803727	YREAARBURPWBCR-VIFPVBQESA-N	244.103	2.171	30	40	BEEB	
CN(C)[C@@H]1CCCC[C@H]1Oc1ccc(C#N)cn1	585654561	IVHYHZSEDWKGDM-CHWSQXEVSA-N	245.326	2.205	30	40	BEEB	
C/C(=N/NC(=S)NCc1ccccc1)C1CC1	1439720	RIMGNMTVEWYUNI-GDNBJRDFSA-N	247.367	2.437	30	40	BEEB	
COc1cc(C#N)ccc1OCc1cc(C)no1	20253688	JGAGLINAWVDKJX-UHFFFAOYSA-N	244.250	2.442	30	40	BEEB	
C#CCNC(=O)Cc1c(C)[nH]c2ccc(C)cc12	24566790	JSSMTICOWGXXCI-UHFFFAOYSA-N	240.306	2.077	30	40	BEEB	
C[C@@H]1NOC(=O)[C@H]1/N=N/c1ccccc1Cl	73242750	CLSANRCUPZHXGH-GGDONCSHSA-N	239.662	2.242	30	40	BEEB	
C#CCOC(=O)c1c[nH]nc1-c1ccc(F)cc1	97147445	QVKCEEWATXYRMD-UHFFFAOYSA-N	244.225	2.006	30	40	BEEB	
COC(=O)c1sccc1/N=C(\C)CC(=O)O	98086532	BWRGGQMXUDOZKD-IZZDOVSWSA-N	241.268	2.102	30	40	BEEB	
C=CCn1cnc(-c2cccc(F)c2)c1N	100761237	ZPEPMLOELKXXET-UHFFFAOYSA-N	217.247	2.457	30	40	BEEB	
NC(=S)N/N=C1/CCCCC12CCCC2	103060646	OIBGVDARNXYWBU-LCYFTJDESA-N	225.361	2.310	30	40	BEEB	
N#Cc1nccc(Cl)c1Br	218796836	HKVCHPGGYRZTJS-UHFFFAOYSA-N	217.453	2.369	30	40	BEEB	
CCOC(=O)/C(=C/c1ccc(C#N)cc1)C(C)=O	1625102	QBLGRAAPADHBOW-MDWZMJQESA-N	243.262	2.094	30	40	BEEB	
C=CCNC(=S)Nc1cc(C)cc(C)n1	13837826	OQNKHRFACGOAEH-UHFFFAOYSA-N	221.329	2.171	30	40	BEEB	
C#CCCOS(=O)(=O)c1ccc(Cl)cc1	15021212	MXZMYISRJWSFBF-UHFFFAOYSA-N	244.699	2.069	30	40	BEEB	
O=C(O)c1ccc(N/N=C\c2ccco2)cc1	33923310	LLWRFNFDUAOOQW-JYRVWZFOSA-N	230.223	2.424	30	40	BEEB	
C=CCNC(=O)C(=O)Nc1ccccc1C(C)C	42646355	XXZCZORGMKGUGM-UHFFFAOYSA-N	246.310	2.051	30	40	BEEB	
C[C@@H](CO)SCCOc1cccc(C#N)c1	76065310	ISUYDWPEDKEHTG-JTQLQIEISA-N	237.324	2.051	30	40	BEEB	
N#Cc1ccc(C(=O)NCCc2ccoc2)cc1	90607372	QBKYMDCFCOVPDG-UHFFFAOYSA-N	240.262	2.124	30	40	BEEB	
N#Cc1cnn(CCC(F)(F)C(F)(F)F)c1	96509077	PBTPTXNCXJXAHE-UHFFFAOYSA-N	239.147	2.342	30	40	BEEB	
CC[C@H](/C(=N/O)C(C)(C)C)S(=O)(=O)CC	96524624	IPDYYCULJRJSDV-IDTVXWRCSA-N	235.349	2.076	30	40	BEEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1Nc1cccnc1	5799462	QMYPZDGGUIRSMJ-SJJAXASESA-N	217.272	2.122	30	40	BEEB	
C=CCOC(=O)c1csc2nnsc12	6692256	OQZRNFHMNFIVQB-UHFFFAOYSA-N	226.282	2.096	30	40	BEEB	
C[C@H](C#N)OC(=O)c1cc(Cl)ccc1O	7505971	HEYCJTPFIYNOBV-ZCFIWIBFSA-N	225.631	2.114	30	40	BEEB	
COc1ccccc1/C=C1/C(=O)ON=C1C	17176007	WCVBPLSMUZZOOE-JXMROGBWSA-N	217.224	2.011	30	40	BEEB	
C=C(C)[C@@H]1CC[C@@H](C)O[C@H]1CN1CCOCC1	33927953	MICUGXWKYVNMTG-RDBSUJKOSA-N	239.359	2.078	30	40	BEEB	
CC[C@@H](CC#N)NC(=O)c1ccsc1	54177565	PDMPLZRCWUCWPJ-VIFPVBQESA-N	208.286	2.170	30	40	BEEB	
CCC(C)(C)CC(=O)/N=C1/NCCS1	72936436	YSKOXOUPLNHTIY-UHFFFAOYSA-N	214.334	2.032	30	40	BEEB	
N#Cc1cccc(NCc2noc(C3CC3)n2)c1	75093234	TUBOYDGGCATCMI-UHFFFAOYSA-N	240.266	2.431	30	40	BEEB	
C=CCNC(=O)NCCc1ccc(F)cc1C	96461489	DMFVUAFILAUYMF-UHFFFAOYSA-N	236.290	2.162	30	40	BEEB	
CCc1c(C=O)cc(C#N)n1-c1nc(C)cs1	225304078	FSSMPEVTMRYZKI-UHFFFAOYSA-N	245.307	2.489	30	40	BEEB	
C[N@+]12CCCC[C@@H]1[C@@H](COCCC#N)CCC2	245232173	QARMSOSZILCYGF-IIAWOOMASA-N	237.367	2.326	30	40	BEEB	
CC1=CC(=O)C23[C@@H]4C=C[C@H]5[C@H]4[C@@H]4[C@H](C=C[C@H]42)C153	104289167	BVWKKZLOECBDCT-HLGUWVSWSA-N	222.287	2.366	30	40	BEEB	
Cc1ncn(CCCC(C)(C)C#N)c(=O)c1C	188226494	BVVCEJOKPZYCEQ-UHFFFAOYSA-N	233.315	2.190	30	40	BEEB	
COc1cc(OC)c(/C(Cl)=N/O)c(OC)c1	211527015	WJFOGWONOCLQBD-BENRWUELSA-N	245.662	2.087	30	40	BEEB	
CC(C)CN1C[C@H](C=O)c2ccccc21	217553343	HSNDWIKKSUZZDA-LLVKDONJSA-N	203.285	2.445	30	40	BEEB	
CSC(=S)N(C)/N=C\c1cccc(C)n1	16956329	XSEYMRDWNQKMMU-XFFZJAGNSA-N	239.369	2.304	30	40	BEEB	
CN(CC#N)C(=O)[C@@H]1C[C@H]1c1ccccc1Cl	69893938	AYQUFJSSKXDHKU-WDEREUQCSA-N	248.713	2.425	30	40	BEEB	
CCOC(=O)[C@@H](C#N)c1ccc(F)cc1F	80986322	PQARSGGUXASQSE-VIFPVBQESA-N	225.194	2.135	30	40	BEEB	
Cc1ccc([C@@H](C)NCC#N)cc1[N+](=O)[O-]	96492384	CXWVBJBODJHDGR-SECBINFHSA-N	219.244	2.077	30	40	BEEB	
CSC(=N)/C(C#N)=N\Nc1ccccc1	103748148	WCSNVAVWSORFFO-JOQIKKMYSA-N	218.285	2.318	30	40	BEEB	
Cc1nn(C)c(F)c1C#C[Si](C)(C)C	206013638	DXHLOGZHGHGAMC-UHFFFAOYSA-N	210.328	2.097	30	40	BEEB	
C[C@@H]1C2=C(CC(C)(C)CC2=O)NC(=S)[C@H]1C#N	497105	QFQJDPSEYXZOSD-YUMQZZPRSA-N	248.351	2.336	30	40	BEEB	
N#Cc1cc2ccccc2nc1SN	13208314	ZONGDUDXLAFXHI-UHFFFAOYSA-N	201.254	2.072	30	40	BEEB	
CCNCC#CCOc1cc(C)cc(C)c1	16622173	GOHZLKFOSUQWIF-UHFFFAOYSA-N	217.312	2.295	30	40	BEEB	
C#Cc1cccc(N[C@H](C)C(=O)NCC(C)C)c1	20369417	ACIPRDBDUJKBAF-GFCCVEGCSA-N	244.338	2.241	30	40	BEEB	
Nc1cc(Cl)nnc1N/N=C\c1ccccc1	31649412	NGALFLBWMRZVGY-AUWJEWJLSA-N	247.689	2.158	30	40	BEEB	
CCN(CC)c1ccc(/C=N\n2cnnc2)cc1	32109244	WSGBPNOYRWKJBL-SXGWCWSVSA-N	243.314	2.007	30	40	BEEB	
C=CCN1CCN(c2cccc(F)c2C#N)CC1	48041417	NVCXTTLBWCKCOH-UHFFFAOYSA-N	245.301	2.005	30	40	BEEB	
Cc1ccn(Cc2ccc(F)cc2C#N)c(=O)c1	70039509	HWLXCHHHGGMGJL-UHFFFAOYSA-N	242.253	2.216	30	40	BEEB	
CC1(C)CC(=O)c2cc(C#N)cnc2C1	72207318	WNAKWIPCAVMZRI-UHFFFAOYSA-N	200.241	2.108	30	40	BEEB	
N#C[C@H]1C[C@H]1S(=O)(=O)c1ccc(Cl)cc1	217998142	ANNQBSYFDQKCAC-GMSGAONNSA-N	241.699	2.026	30	40	BEEB	
O=C(O)c1ccc(-c2ccc(/C=N/O)o2)cc1	543470	OWTKDWQYIWOMGQ-NTUHNPAUSA-N	231.207	2.453	30	40	BEEB	
C=C(C1CC1)[C@@](C#N)(CC)C(=O)OCC	5599427	HMEUSFHDNJLHEX-LBPRGKRZSA-N	207.273	2.436	30	40	BEEB	
O/N=C1/COC(C(F)(F)F)(C(F)(F)F)C1	5941724	HTRRXCXXRORWGE-QLKAYGNNSA-N	237.099	2.100	30	40	BEEB	
C=CCOC(=O)c1[nH]c(C)c(C(C)=O)c1C	8342835	JXMXCATYFIFOTR-UHFFFAOYSA-N	221.256	2.177	30	40	BEEB	
N#CCN1CCC[C@H]1c1ccc2c(c1)OCO2	65592501	YVOYEJZOMRXMRA-NSHDSACASA-N	230.267	2.076	30	40	BEEB	
C#CCN1CCC(OCc2ccccc2)CC1	69454217	WZRCQYPLSUKMIU-UHFFFAOYSA-N	229.323	2.301	30	40	BEEB	
N#Cc1ccc(N2C[C@H]3CC=CC[C@@H]3C2)nc1	78371905	OXNBFIJWWFWEGK-CHWSQXEVSA-N	225.295	2.356	30	40	BEEB	
C[C@H](C#N)CNc1ncc([N+](=O)[O-])cc1Cl	96449420	JMETWVKYDUJXEG-ZCFIWIBFSA-N	240.650	2.215	30	40	BEEB	
N#C[C@@H](C(=O)C1CC1)c1ccc([N+](=O)[O-])cc1	536953366	LKUCPBWARYUZOW-LLVKDONJSA-N	230.223	2.181	30	40	BEEB	
C=CCn1cnc2cc([N+](=O)[O-])ccc21	243077	POKPVTRAAFOWQJ-UHFFFAOYSA-N	203.201	2.131	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Nc1ccc(OCC)cc1	20312902	QWIAYKFWRWXRPG-LLVKDONJSA-N	248.326	2.188	30	40	BEEB	
NC(=S)N/N=C\c1cc(Cl)cc(Cl)c1	33848878	OTKIBPHYGDDNDE-QCDXTXTGSA-N	248.138	2.161	30	40	BEEB	
N#Cc1ccccc1CCC1OCCCO1	43214483	SKWZKIVVJBJSMF-UHFFFAOYSA-N	217.268	2.254	30	40	BEEB	
CCOc1cccc(COC[C@@H]2CO2)c1	95096191	NLSBCLLMNWDFOG-GFCCVEGCSA-N	208.257	2.001	30	40	BEEB	
C#CC[C@@H](NC(=O)NCC=C)c1ccccc1	95440972	IPKBEQJYBMERMO-CYBMUJFWSA-N	228.295	2.236	30	40	BEEB	
N#CCn1c(=O)cc(C(F)F)c2ccccc21	96529368	DBODTGYIZSDQCR-UHFFFAOYSA-N	234.205	2.463	30	40	BEEB	
CC(C)(C)OC(=O)NC12CCC(C=O)(CC1)C2	220311372	GRGSQBNFEDSFIU-UHFFFAOYSA-N	239.315	2.413	30	40	BEEB	
COc1cc([N+](=O)[O-])ccc1-n1cccc1C#N	223738127	ZLOFDLWYIPMUBL-UHFFFAOYSA-N	243.222	2.266	30	40	BEEB	
Cc1ccc[n+](CC(=O)c2cccs2)c1	1669518	UTIUKXVEFBBJNV-UHFFFAOYSA-N	218.301	2.227	30	40	BEEB	
C#CCOc1ccc2c(C)cc(=O)oc2c1	1846159	NTNZDKLXIBVSQQ-UHFFFAOYSA-N	214.220	2.113	30	40	BEEB	biogenic,in-man
N#Cc1ccc(F)c(CN2CCSCC2)c1	20257269	UBRWLGXEKDDSET-UHFFFAOYSA-N	236.315	2.246	30	40	BEEB	
OCC#Cc1cc(Cl)ccc1Cl	22203447	DMPJHNUAJOOEGA-UHFFFAOYSA-N	201.052	2.337	30	40	BEEB	
Cc1[nH]ncc1CCCNc1ccc(C#N)cn1	24204936	KJQRRPHRJCFMAJ-UHFFFAOYSA-N	241.298	2.030	30	40	BEEB	
CC[C@]1(c2ccc(C)cc2)O[C@@H]1C(=O)OC	59442538	SAOBWPJSOLJQCY-DGCLKSJQSA-N	220.268	2.172	30	40	BEEB	
N#Cc1c[nH]c(C(=O)N2C[C@H]3CCCC[C@@H]3C2)c1	89762059	NDKVIKJCDLOQEI-VXGBXAGGSA-N	243.310	2.149	30	40	BEEB	
CO[C@@H](C)c1noc(-c2cccc(C#N)c2)n1	96461130	QTTQZJREBIIQFD-QMMMGPOBSA-N	229.239	2.316	30	40	BEEB	
CCOC[C@@H](C)OC(=O)c1ccc(C#N)cc1	190731006	VHYPNSQXLXRICT-SNVBAGLBSA-N	233.267	2.140	30	40	BEEB	
C=CCn1c(C#N)cc(N)c1OCCCC	225874258	VNNLVJIRBNGDIB-UHFFFAOYSA-N	219.288	2.307	30	40	BEEB	
COC1=CC(=O)/C(=C/C=C2/C=CC=CN2C)C=C1	334139380	LQVWGLZOPPBFMU-IOAOBRTFSA-N	241.290	2.481	30	40	BEEB	
CCC1=C[C@H](C=O)N(C(C)=O)c2ccccc21	1700588	CUUWCVCKRLXESN-GFCCVEGCSA-N	229.279	2.414	30	40	BEEB	
N#CCCCC1(CCCC#N)OCCO1	1703338	VCBTUNAHDSEABM-UHFFFAOYSA-N	208.261	2.117	30	40	BEEB	
CCOC(=O)[C@H](C)/N=C/c1ccccc1	6758331	LYZBDHZAIXLWRM-YWEFTTLKSA-N	205.257	2.057	30	40	BEEB	in-vitro
N#Cc1ccc(NC(=O)c2ccccn2)cc1	8406629	WUYINQBOZASLCM-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
CC(C)C(=O)Nc1ccc(OCC#N)cc1	32480771	QXCBFLUEGBULKT-UHFFFAOYSA-N	218.256	2.183	30	40	BEEB	
N#C[C@H](C(=O)C1CC1)c1ccc2c(c1)OCO2	36931397	JWRSPGRVUFHSOT-JTQLQIEISA-N	229.235	2.002	30	40	BEEB	
CCOP(=O)(C[C@@]1(C)CO1)OCC	38518608	AZDWERGINXVKJI-MRVPVSSYSA-N	208.194	2.041	30	40	BEEB	
CCS(=O)(=O)C[C@H](C#N)C1CCCCC1	217760962	VPKQWIRJYANGBZ-NSHDSACASA-N	229.345	2.141	30	40	BEEB	
C#CCOc1c(Cl)cc(CO)cc1OCC	2093745	PAWIBNIKVZJCGM-UHFFFAOYSA-N	240.686	2.243	30	40	BEEB	
C=CCNC(=S)Nc1cccc(OC)c1	3210926	AXTOSPVJTSIOSE-UHFFFAOYSA-N	222.313	2.168	30	40	BEEB	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CC[C@@](C)(O)[C@H]12	14453836	RDJAFOWISVMOJY-KYEXWDHISA-N	248.322	2.356	30	40	BEEB	biogenic,in-vitro
C=CC[C@@]1(C(=O)OC)CCC/C(=N\O)C1	17215127	YLWNKHDFCZWLNK-LWMMSDEHSA-N	211.261	2.126	30	40	BEEB	
CC(C)(C)c1ccc(C/C(N)=N\O)cc1	19282071	UTUXEGSNRBUZIV-UHFFFAOYSA-N	206.289	2.273	30	40	BEEB	
Cc1cc(C)nc(N/N=C2/C[C@H]3C=CC[C@@H]23)n1	38365768	ZKPKWTXPFZNMJW-MQMXVKAKSA-N	228.299	2.457	30	40	BEEB	
CN(C)/N=C/C=C1/CC/C(=C/c2ccco2)C1=O	89310321	KPAXMHXEOCZVBG-DZRJMRKJSA-N	244.294	2.500	30	40	BEEB	
Cc1ccc(CN2CCOC[C@H]2C#N)cc1C	93456771	LCIPVEYULYZUJO-CQSZACIVSA-N	230.311	2.028	30	40	BEEB	
CSC1=C(O)C(=O)c2ccccc2C1=O	104123159	FYHDHOWZLRTSST-UHFFFAOYSA-N	220.249	2.198	30	40	BEEB	
Cc1nnc(SCCCF)c(C#N)c1C	195557153	XWJNXYFQAXCYBJ-UHFFFAOYSA-N	225.292	2.417	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2Cc1noc(C)n1	662078130	BJPQPQGNBBEIJC-PHIMTYICSA-N	219.288	2.061	30	40	BEEB	
CC(C)(C)OC(=O)N1CC2(CC[C@H]2C#N)C1	953067607	MEDWOZIEVLAJCJ-VIFPVBQESA-N	222.288	2.157	30	40	BEEB	
CCOC(=O)[C@@]1(CC)OC12CCCCC2	295422	GRGUZMJKZQIJRV-GFCCVEGCSA-N	212.289	2.431	30	40	BEEB	
C=CCCC(=O)Nc1ccc2c(c1)oc(=O)n2C	78479729	SDPCXKFWJMREHP-UHFFFAOYSA-N	246.266	2.036	30	40	BEEB	
CC(C)[C@H](C=O)N(C)C(=O)OC(C)(C)C	79601048	WZZUQWBUVSVLRT-VIFPVBQESA-N	215.293	2.077	30	40	BEEB	
CCCc1nn(C(C)(C)C)c(N)c1C#N	87503566	FXGOOGJPRDIAOX-UHFFFAOYSA-N	206.293	2.044	30	40	BEEB	
C[C@@H](O)CN(CCCC#N)Cc1ccccc1	96421171	MORMNGMFYFMGFF-CYBMUJFWSA-N	232.327	2.173	30	40	BEEB	
C[C@]12CCC3(C[C@@H]1CC[C@H]1O[C@@H]12)OCCO3	104082939	VOQOBIIWFFSTHZ-USZNOCQGSA-N	224.300	2.097	30	40	BEEB	
C[Si](C)(C)C#C[C@]1(O)Cc2ccccc21	195752922	BOGFCGVROAZYPO-ZDUSSCGKSA-N	216.356	2.311	30	40	BEEB	
C[C@@H]1C[C@@H]2O[C@@H]2[C@@H](C)N1Cc1ccccc1	242677050	SWOCKUQKQLZKFN-MHDGFBEUSA-N	217.312	2.437	30	40	BEEB	
CCOCCC/N=C(/O)N[C@@H]1CCC[C@H](C)C1	330032873	SSZIPQMAOJWDMK-NWDGAFQWSA-N	242.363	2.495	30	40	BEEB	
CCC(=O)c1ccc(OC[C@H]2CO2)cc1	1698696	SBINQSTVVUJXNJ-NSHDSACASA-N	206.241	2.057	30	40	BEEB	
O=C(O)/C=C/C(F)(F)C(F)(F)C(F)(F)F	4716360	KRBNWYYINLFKND-OWOJBTEDSA-N	240.074	2.460	30	40	BEEB	
CC(C)/C=C1\CCCC\C1=N\NC(N)=S	4828235	HCHGXAJSIXYCKG-KCOVVYJESA-N	225.361	2.332	30	40	BEEB	
CC(=O)C1=C(C)N[C@H](C)[C@H]2Oc3ccccc3[C@@H]12	39379118	WOGXSXGAPODTBE-TURNYIBQSA-N	243.306	2.386	30	40	BEEB	
C#CCOC(=O)c1csc(-c2ccco2)n1	74001148	AYRQQKGJTIYIQC-UHFFFAOYSA-N	233.248	2.193	30	40	BEEB	
CCCCCCCCN(C[C@H](C)O)C[C@@H](C)O	100070069	QNRXIVCOPVCHAA-OKILXGFUSA-N	245.407	2.411	30	40	BEEB	
C[C@H](CCc1ccccc1)NC(=O)C1(C#N)CC1	126292643	OAQWJPCSNZLMJL-GFCCVEGCSA-N	242.322	2.428	30	40	BEEB	
C=C1COC(Cc2ccc(OC)cc2)OC1	199554362	MLAKSHCYVUNJIX-UHFFFAOYSA-N	220.268	2.167	30	40	BEEB	
N#CCc1c([N+](=O)[O-])ccc2cc[nH]c12	199555012	LHWMWVHJRQKOPN-UHFFFAOYSA-N	201.185	2.142	30	40	BEEB	
COc1ccccc1Oc1c(N)cc(C#N)n1C	225883090	OYXPIQOFJQATJS-UHFFFAOYSA-N	243.266	2.280	30	40	BEEB	
Cc1ccc(C#N)c(N2CC(C(F)(F)F)C2)n1	335234144	VAJJVVLOWFNOSK-UHFFFAOYSA-N	241.216	2.260	30	40	BEEB	
COC(=O)c1[nH]ccc1-c1ccc(C#N)cc1	1772714888	DQHPAIWYRBLEKF-UHFFFAOYSA-N	226.235	2.340	30	40	BEEB	
N#CC(Br)(C#N)Cc1ccccc1	1603131	KIQBKSZOKWWLHK-UHFFFAOYSA-N	235.084	2.410	30	40	BEEB	
C=C(Br)CNC(=O)c1ccccc1	1673764	VLOWQIPKJXJTJQ-UHFFFAOYSA-N	240.100	2.325	30	40	BEEB	
CC(=O)C(C(C)=O)=C1Nc2cccc(C)c2O1	40546214	NLVSZBAVZBLJRT-UHFFFAOYSA-N	231.251	2.189	30	40	BEEB	
COC(=O)[C@H]1O[C@@]1(C)c1ccc(C)c(C)c1	59442373	SRNKYVMBDRUAEX-YPMHNXCESA-N	220.268	2.090	30	40	BEEB	
C#CC[C@@H](C)OC(=O)c1cccc(COC)c1	83781963	ABMNUGNIRBRSHV-LLVKDONJSA-N	232.279	2.402	30	40	BEEB	
[N-]=[N+]=NC1=CC(=O)C(c2ccccc2)=CC1=O	104184918	ITWFZYADGKUYCM-UHFFFAOYSA-N	225.207	2.416	30	40	BEEB	
Cc1cc(C#N)ccc1Cn1cc(F)ccc1=O	190742060	WEQYWLBOBPHWCN-UHFFFAOYSA-N	242.253	2.216	30	40	BEEB	
CNc1oc(-c2ccccc2OC)nc1C#N	544235	NNYKNAWIUOIAJO-UHFFFAOYSA-N	229.239	2.264	30	40	BEEB	
CC1=C2C(=O)C[C@H](C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1	4074117	NBGLHQUCXXCSLL-DSDXBANLSA-N	248.322	2.500	30	40	BEEB	biogenic
CC1(C[C@H]2[C@@H](CC#N)C2(C)C)OCCO1	4863002	GZLMNNOSVJLTCB-ZJUUUORDSA-N	209.289	2.325	30	40	BEEB	
N#Cc1ccc(Cn2nnc3ccccc32)cc1	6998840	BKBOOUZLDFFVCI-UHFFFAOYSA-N	234.262	2.351	30	40	BEEB	
C=CCN/C(S)=N/N=C\c1ccccc1F	19792986	BSSRGCQLVSQGET-ZSOIEALJSA-N	237.303	2.221	30	40	BEEB	
CC1(C)CN(Cc2cc(C#N)ccc2F)CCO1	35248239	CSZUBUURGJUAPS-UHFFFAOYSA-N	248.301	2.308	30	40	BEEB	
Cc1ccccc1-c1ccc(C#N)c(=O)[nH]1	38478094	SIPBDSVLTVRGKK-UHFFFAOYSA-N	210.236	2.222	30	40	BEEB	
C[C@@H]1CCC[C@@H](NC(=O)CSCC#N)[C@@H]1C	40513028	RJCHOCZPIJPXNG-GMTAPVOTSA-N	240.372	2.184	30	40	BEEB	
N#Cc1ccc(N2CCO[C@H]3CCC[C@@H]32)c(F)c1	43427668	QPOGCPQMQXVMQL-KBPBESRZSA-N	246.285	2.455	30	40	BEEB	
C=CCCN1CCN(Cc2cccc(O)c2)CC1	79014093	MSISGWIITXBEFG-UHFFFAOYSA-N	246.354	2.086	30	40	BEEB	
COc1c(F)cc(CCC=O)cc1F	95883972	JPJKQXUHFIIRON-UHFFFAOYSA-N	200.184	2.105	30	40	BEEB	in-vitro
CCOC[C@H](C)OC(=O)c1sccc1C#N	190758236	ISAOCOXCMNZHHT-QMMMGPOBSA-N	239.296	2.202	30	40	BEEB	
CCOC[C@H](C)OC(=O)c1ccc(C#N)cc1	190787651	VHYPNSQXLXRICT-JTQLQIEISA-N	233.267	2.140	30	40	BEEB	
C=CCCN1CCC(COc2ncccn2)CC1	1888853758	IACMLFXNLLVKFA-UHFFFAOYSA-N	247.342	2.144	30	40	BEEB	
C[C@H](C#N)Sc1nncn1-c1ccccc1	3452821	XOSCRXYNIWDWJN-SECBINFHSA-N	230.296	2.271	30	40	BEEB	
CC#CCCC(=O)NCCc1ccccc1	5725944	WFQYNWXHKCCKDD-UHFFFAOYSA-N	215.296	2.149	30	40	BEEB	
C#CCOc1ccc(/C=C/[N+](=O)[O-])cc1OCC	6207351	PBIVDEMVDHAIJS-BQYQJAHWSA-N	247.250	2.345	30	40	BEEB	
N#Cc1ccsc1NC(=O)C1CCC1	6607587	KDJYRRHORWDOLF-UHFFFAOYSA-N	206.270	2.358	30	40	BEEB	
CCn1ccc(NC(=O)c2cccc(C#N)c2)n1	27929863	SEWFHFBCIUKSJS-UHFFFAOYSA-N	240.266	2.027	30	40	BEEB	
C[C@H]1CCCN(C(=O)C2(C#N)CCCC2)C1	44299827	HNWVIKLLZFSTMV-NSHDSACASA-N	220.316	2.329	30	40	BEEB	
C=CCOc1ccc(CN(C)CCOC)cc1	53419750	PDXHTFOURCLWBV-UHFFFAOYSA-N	235.327	2.330	30	40	BEEB	
N#CCCn1ccc(=O)c2ccc(F)cc21	64874589	KTLMDYFMROPFJP-UHFFFAOYSA-N	216.215	2.054	30	40	BEEB	
N#CCCN1CCC[C@@H](N2CCCCCC2)C1	69655558	QYAXONHXFDJQNB-CQSZACIVSA-N	235.375	2.240	30	40	BEEB	
C=C(C)CNc1ccc(C(N)=O)c(C)c1	69845379	YWJRVZGYIJHOGZ-UHFFFAOYSA-N	204.273	2.082	30	40	BEEB	
CC/N=C(/NCC)N[C@H](C)c1ccccc1OC	96402686	NIIZPKJAEASLRN-LLVKDONJSA-N	249.358	2.331	30	40	BEEB	
CCOc1cccc(/C=N\CCS)c1O	104265848	BVCAQHRPUXQEIW-WQLSENKSSA-N	225.313	2.140	30	40	BEEB	
N#Cc1cccc(C(F)(F)F)c1[N+](=O)[O-]	238572806	DJXVUFPYTGHDSR-UHFFFAOYSA-N	216.118	2.485	30	40	BEEB	
CC(C)(C)OC(=O)NC1CCC(C=O)CC1	2518238	GPDBIGSFXXKWQR-UHFFFAOYSA-N	227.304	2.269	30	40	BEEB	
N#Cc1cccc(COC(=O)c2ccccn2)c1	5692878	NAVYYKXWSBENKB-UHFFFAOYSA-N	238.246	2.310	30	40	BEEB	
N#Cc1cccc([C@@H](N)C(F)(F)F)c1	72191402	OJYOZXKVJNIVGO-MRVPVSSYSA-N	200.163	2.120	30	40	BEEB	
CCCC[C@@H](CC)CC(=O)[C@H](C#N)C(=O)NC	76016970	ZIHGGMPIJINUGM-MNOVXSKESA-N	238.331	2.048	30	40	BEEB	
CN1C(=O)[C@@](C)(CCC#N)c2ccccc21	96529710	AHSMVFMHRHPRGE-ZDUSSCGKSA-N	214.268	2.224	30	40	BEEB	
C=C[C@@H]1C[C@@H]2C[C@@H]1[C@H]1[C@@H]3C[C@H]([C@H]4O[C@H]34)[C@H]21	103905535	BXWFCHBBMSSIQJ-LFSVZYLMSA-N	202.297	2.478	30	40	BEEB	
CCC(=O)[C@H](C#N)c1ccccc1[N+](=O)[O-]	536953142	JEBWEZDMINZQGB-SECBINFHSA-N	218.212	2.181	30	40	BEEB	
C=CCC1(NCc2ccco2)CCN(C)CC1	211875	QJYMSTNDVJLCEE-UHFFFAOYSA-N	234.343	2.410	30	40	BEEB	
CCCCCCCCS(=O)(=O)N(C)C	1593660	KRJCIBONHWLANT-UHFFFAOYSA-N	221.366	2.238	30	40	BEEB	
C=CCNC(=O)c1cn(C)c2ccccc12	8074827	ATBXLTRQHDGVBU-UHFFFAOYSA-N	214.268	2.094	30	40	BEEB	
N#Cc1ccc([C@H](O)C(F)(F)F)cc1	36372916	MMOIQOPXFPGFSJ-QMMMGPOBSA-N	201.147	2.154	30	40	BEEB	
CC(C)[C@](C)(C#N)NC(=O)Cc1cccs1	58169337	JZVGXVLAKUOURA-LBPRGKRZSA-N	236.340	2.345	30	40	BEEB	
Cc1c(Cl)cccc1N1CC(=O)[C@@H](C#N)C1	72206682	NHDFFVLDBZRCAU-VIFPVBQESA-N	234.686	2.177	30	40	BEEB	
CC1=CC(=O)C[C@@H](c2ccc(O)cc2)O1	77031599	STTXNQGVHWYOHI-LBPRGKRZSA-N	204.225	2.327	30	40	BEEB	biogenic
Cc1csc(CN(C)[C@H](C)CC#N)n1	82730461	SXMIAXHJGVJLBT-SECBINFHSA-N	209.318	2.186	30	40	BEEB	
COc1ccc(Cl)cc1C#C[C@@H](C)O	95631533	VLQLRGRFPGCXOP-MRVPVSSYSA-N	210.660	2.081	30	40	BEEB	
N#CC1(C(=O)NCc2ccccc2Cl)CC1	95884094	YRMKKJHJNIEKFT-UHFFFAOYSA-N	234.686	2.260	30	40	BEEB	
C[C@@H](CC#N)N1CC[C@@H](CN2CCCCC2)C1	195531449	OZDBRHIAFNOZLX-KBPBESRZSA-N	235.375	2.096	30	40	BEEB	
C[C@H]1CCCN([C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)C1	257345306	YBSLOFQBKFKPCJ-CESDTNQFSA-N	222.332	2.347	30	40	BEEB	
N#Cc1ccc(Nc2cc(Cl)nc(N)n2)cc1	1679311	NMQBPKUHKFOZEN-UHFFFAOYSA-N	245.673	2.327	30	40	BEEB	
N#C[C@](F)(Br)C(F)(F)F	2530670	UYKONJMGEVDWRP-UWTATZPHSA-N	205.936	2.133	30	40	BEEB	biogenic,in-vitro
CCOC(=O)C[C@@H](C#N)c1ccc([N+](=O)[O-])cc1	5574859	CMJSVXFBYUAUMA-JTQLQIEISA-N	248.238	2.155	30	40	BEEB	
CCc1ccc(/N=C2/NC(=O)[C@H](C)S2)cc1	6871001	VPUIDGZVFFNASM-QMMMGPOBSA-N	234.324	2.488	30	40	BEEB	
COc1ccc(/C=N\N=C/c2ccco2)c(O)c1	8637417	WCDQEGRDRRKDHX-SFGFDRCGSA-N	244.250	2.447	30	40	BEEB	
COC(=O)CCSc1ccc(C#N)cc1	35164256	BNPGCWYQOIQGHI-UHFFFAOYSA-N	221.281	2.213	30	40	BEEB	in-vitro
C=C[C@@]1(C)CC(=O)N1C(=O)OC(C)(C)C	72481911	BAWYONDNTDZFJI-NSHDSACASA-N	211.261	2.099	30	40	BEEB	
C#C[C@@H](N)c1cccc(Br)c1	83945136	GPGWWLMNQYBHNV-SECBINFHSA-N	210.074	2.082	30	40	BEEB	
Cc1nc(C#N)c(NCCOc2ccccc2)o1	96346478	VEDXESYXCZCLFK-UHFFFAOYSA-N	243.266	2.346	30	40	BEEB	
O=C(O)c1ccc(/C=N\N=C/c2ccco2)cc1	16919177	JBSXGDWEDYXFMP-SFGFDRCGSA-N	242.234	2.431	30	40	BEEB	
Cc1cc(Br)c(O)c(C#N)c1	36532624	WCFVTWNNEIQJBM-UHFFFAOYSA-N	212.046	2.335	30	40	BEEB	
C#CC(C)(C)NC(=O)/C=C/c1ccc(OC)cc1	70118343	FMIBRPZCABYOBR-DHZHZOJOSA-N	243.306	2.236	30	40	BEEB	
C=C(Cl)CN1CC[C@H](Cc2cnn(C)c2)C1	96447070	AFVUPVUAGYJLBA-LLVKDONJSA-N	239.750	2.037	30	40	BEEB	
Cc1cc(C)c(B2OCC(C)(C)CO2)c(C)c1	169851590	ITLDRNGUSKUMRG-UHFFFAOYSA-N	232.132	2.380	30	40	BEEB	
CC[C@@H](CC#N)OC(=O)c1ccc(C#N)cc1	195577111	PZNKCYYVJUYVGX-LBPRGKRZSA-N	228.251	2.407	30	40	BEEB	
N#Cc1ccc(OC(F)(F)F)cc1O	225055421	LTDFDTHLUUTJBG-UHFFFAOYSA-N	203.119	2.162	30	40	BEEB	
O/N=C/c1ccc(Br)cc1F	2512503	DHBUKMPUUDCJTH-ONNFQVAWSA-N	218.025	2.396	30	40	BEEB	
Cc1ccc(C(=O)ON=C2C=CC(=O)C=C2)cc1	3123194	DDLWPLLIPKTYNT-UHFFFAOYSA-N	241.246	2.203	30	40	BEEB	
COc1cccc(C=O)c1OCCCC#N	13609040	IPAQBILECGPKLM-UHFFFAOYSA-N	219.240	2.190	30	40	BEEB	
C/C=N/N=C(\C)c1cnc2ccccc2n1	16137343	ASNARPVLXYCKGO-ZFDMWBGCSA-N	212.256	2.445	30	40	BEEB	
C[C@H]1CO[C@H](C)CN1Cc1ccc(C#N)cc1F	27647176	YBLQRKRUMLXLKN-WDEREUQCSA-N	248.301	2.307	30	40	BEEB	
CC[C@H](OC)C(=O)N[C@H](C)c1ccc(C#N)cc1	49447830	WWOVOFHGBUUZIU-MFKMUULPSA-N	246.310	2.160	30	40	BEEB	
CCC[C@@H](O)CNc1c(F)cc(C#N)cc1F	71900409	KLLWFPSRSQSYQI-SECBINFHSA-N	240.253	2.409	30	40	BEEB	
C/C(=N/C#N)N(C)Cc1ccc(Cl)nc1	100042808	WCXDHFDTOYPNIE-ZSOIEALJSA-N	222.679	2.066	30	40	BEEB	in-vitro
Cc1ccc(Cc2c(N)cc(C#N)n2C)cc1	225850901	UUJCQRKYPDOLCC-UHFFFAOYSA-N	225.295	2.378	30	40	BEEB	
N#CCCOC[C@@H]1CCCN2CCCC[C@H]12	5290124	STJXLPFTXVQRDU-QWHCGFSZSA-N	222.332	2.181	30	40	BEEB	
CCO/N=C1/CC(C)(C)Cc2nc(N)sc21	5584164	HOQDMDHFRAIQFJ-ZSOIEALJSA-N	239.344	2.438	30	40	BEEB	
N/N=C(\c1ccccc1)c1cccs1	17302067	XCDZXRQCFJDTQK-ACCUITESSA-N	202.282	2.459	30	40	BEEB	
C=C(C)[C@@]1(CCCC)C(=O)NC(=S)N=C1O	18202208	YKRUKZQNRQLNCK-UHFFFAOYSA-N	240.328	2.110	30	40	BEEB	
CSc1ncc(C#N)c(NC2CCCC2)n1	31773364	HJEICQFETFKTLG-UHFFFAOYSA-N	234.328	2.425	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)Cc1ccccc1F	40357265	NILIRLBIHPSPQF-ZDUSSCGKSA-N	234.274	2.177	30	40	BEEB	
C(#Cc1ccccc1)NCCOc1ccccn1	57354911	PVZMQLCRBNPYRV-UHFFFAOYSA-N	238.290	2.059	30	40	BEEB	
C=C(Br)CN1CCC[C@@H](OCC)C1	71915929	YKWKSMQTBXGRSM-SNVBAGLBSA-N	248.164	2.396	30	40	BEEB	
C=CCOc1ccc([N+](=O)[O-])cc1NC(C)=O	2187153	KYBUSDNFIUCYOA-UHFFFAOYSA-N	236.227	2.118	30	40	BEEB	
N#Cc1cccc(C(=O)Nc2nccs2)c1	3395237	RKLJUOQCIMPULR-UHFFFAOYSA-N	229.264	2.267	30	40	BEEB	
C=CCN(CC=C)C(=O)c1cc(CCC)n[nH]1	44007429	VLWFJIABJRRSPL-UHFFFAOYSA-N	233.315	2.176	30	40	BEEB	
C=CCNC(=O)Nc1nc2c(s1)CCCC2	44451606	RCIGJYOTCKQDMC-UHFFFAOYSA-N	237.328	2.329	30	40	BEEB	
C=CCOc1ccc(N)c2cccnc12	52856026	PQXGGGCZPDPSOO-UHFFFAOYSA-N	200.241	2.382	30	40	BEEB	
C=CCNC(=O)N(C)[C@H](C)c1cccc(O)c1	67580619	LCGWOSRTFLZLQP-SNVBAGLBSA-N	234.299	2.281	30	40	BEEB	
CN(CC#N)C(=O)CCc1cccc(Cl)c1	69569391	DYPYMBYUQCLUJT-UHFFFAOYSA-N	236.702	2.255	30	40	BEEB	
CN(C(=O)c1cccnc1Cl)C1(C#N)CCC1	89310219	VUSJYHYQKBJJLV-UHFFFAOYSA-N	249.701	2.253	30	40	BEEB	
C=CCNC(=S)NC[C@@H]1C[C@@H]2CC[C@@H]1C2	100950746	MNPXIXIXWYSIMM-MXWKQRLJSA-N	224.373	2.073	30	40	BEEB	
C#CCn1c(=N)sc2c(C)cc(C)cc21	100969225	SZLHGJVOPOIEIB-UHFFFAOYSA-N	216.309	2.432	30	40	BEEB	
Cc1ccnc(-n2c(C=O)cc(C#N)c2C)c1	225301704	KWBNTTRDXKXQDP-UHFFFAOYSA-N	225.251	2.173	30	40	BEEB	
CN(C)c1c(N)cc(C#N)n1Cc1ccccc1	225863525	SVKJKYRZXSUDFU-UHFFFAOYSA-N	240.310	2.056	30	40	BEEB	
O=C1Nc2ccccc2/C1=N/N=C/c1ccco1	1449276	RBUPNCJSMSNMCS-RIYZIHGNSA-N	239.234	2.055	30	40	BEEB	
CC(C)(C)OC(=O)N[C@@H](C=O)c1ccccc1	2572352	PEVGKAAGTGDOGA-NSHDSACASA-N	235.283	2.451	30	40	BEEB	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1C(=O)C=C(C)[C@H]12	18159187	SKNVIAFTENCNGB-ZLKJLUDKSA-N	244.290	2.340	30	40	BEEB	
CN(C)c1ccc(Nc2ccc(C#N)cn2)cn1	23619039	YIYIODGIWMYUPU-UHFFFAOYSA-N	239.282	2.158	30	40	BEEB	
O=C(/C=C/c1cocn1)c1ccc2c(c1)OCO2	97105224	UJIYBZQHPPMDHT-NSCUHMNNSA-N	243.218	2.299	30	40	BEEB	
N#Cc1ccc(NCCc2ccccc2)nn1	301848950	VSROVOQFWLIOAR-UHFFFAOYSA-N	224.267	2.003	30	40	BEEB	
N#C[C@@H](C=O)c1nc2ccccc2s1	80588	OOUQWCSFFLPIRX-ZETCQYMHSA-N	202.238	2.102	30	40	BEEB	
C#C[C@@H](/C=C/C)OC(=O)c1ccccc1C(=O)O	105263	KDTMZPJUCMQOPB-HTZNOQTFSA-N	244.246	2.120	30	40	BEEB	
CCCN(CCC)C1=CC(=O)C(C)=CC1=O	3187764	LRAFSZJCUXKMCW-UHFFFAOYSA-N	221.300	2.090	30	40	BEEB	
N#Cc1ccc(F)c(CN2CCCC2)c1	19484486	OHAOVYBMCROTPW-UHFFFAOYSA-N	204.248	2.293	30	40	BEEB	
C/C=C(C)\C=N/NC(=S)N/N=C\C(C)=C/C	35108775	VKKBIRXLLDWTPL-MBDFCTIWSA-N	238.360	2.355	30	40	BEEB	
C#CCNC(=O)N1C[C@@H](C)[C@@H]1c1ccccc1	72302933	WWYMWDLBILCGQJ-DGCLKSJQSA-N	228.295	2.022	30	40	BEEB	
CC(=O)N1CCC[C@@H]1[C@@H](C#N)c1ccccc1	75298335	SJKQOGSLYGQUES-UONOGXRCSA-N	228.295	2.305	30	40	BEEB	
C[C@H](CO)SCc1ccccc1C#N	96430347	FSKKJQMVRVPDIM-SECBINFHSA-N	207.298	2.172	30	40	BEEB	
N#Cc1c(-c2ccncc2)ccnc1S	96529804	IAQNMRROSZEOAR-UHFFFAOYSA-N	213.265	2.304	30	40	BEEB	
C[C@@H](Cc1ccccc1Cl)NC(=O)CC#N	97097064	XZJKKOGEVNAGIS-VIFPVBQESA-N	236.702	2.301	30	40	BEEB	
O=[N+]([O-])c1ccc(N2CCCC2)c(/C=N\O)c1	102813416	KKVXIANZVGHDGZ-WQLSENKSSA-N	235.243	2.003	30	40	BEEB	
Cn1cccc1/C=N/c1cccc(C(=O)O)c1	409107857	RNSUEDAWFZATAA-NTEUORMPSA-N	228.251	2.474	30	40	BEEB	
CCCCOC(=O)[C@@H]1O[C@H]1c1ccccc1	1734111	XERWUWMCTGEKCR-NWDGAFQWSA-N	220.268	2.470	30	40	BEEB	
COc1ccccc1/C=C1\C(=O)ON=C1C	4838037	WCVBPLSMUZZOOE-YFHOEESVSA-N	217.224	2.011	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CC(=O)C=C(C)[C@H]3C[C@@H]12	6634432	VTEFIBXQBGMXNK-JLNYLFASSA-N	246.306	2.420	30	40	BEEB	biogenic
N#Cc1ccc(O[C@H]2CCCNC2)cc1Cl	12359859	GPGZXKBRTANYCD-NSHDSACASA-N	236.702	2.342	30	40	BEEB	
c1cc(OC[C@H]2CO2)ccc1CCOCC1CC1	22016656	DQRZXLUCRJNWKV-HNNXBMFYSA-N	248.322	2.433	30	40	BEEB	in-vitro
CO[C@H]1C=C(OCc2ccccc2)C(=O)C1	34415974	BPJAGYGFIWGNPF-LLVKDONJSA-N	218.252	2.075	30	40	BEEB	
N#C[C@@H](C(=O)C1CC1)c1ccccc1F	49671536	MKMPWMYJSPIFAU-SNVBAGLBSA-N	203.216	2.412	30	40	BEEB	
Cc1nn(-c2ccccc2Cl)nc1C#N	57353056	QMKANIYRYJYNOU-UHFFFAOYSA-N	218.647	2.101	30	40	BEEB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(N)=S)C2	100931394	HFTWOMIQZXSECJ-DNKVQXHTSA-N	225.361	2.022	30	40	BEEB	
CCN(/C=C\C(=O)c1ccccc1O)CC	101651638	QXYMFGIARLJINM-KTKRTIGZSA-N	219.284	2.430	30	40	BEEB	
C=C(C)[C@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C	138040403	PCBDXYONDOCJPR-RDXHHOOHSA-N	248.322	2.006	30	40	BEEB	biogenic,in-vitro
C=CCn1c(=O)n(CC=C)c2cc(C)ccc21	209226	QOOOFUQKMTVMSP-UHFFFAOYSA-N	228.295	2.483	30	40	BEEB	
CC(=O)O[C@H]1C(=O)C=C[C@@H]2CC(C)=CC[C@@]21C	5743066	UILRYHFRCSUHAV-XBFCOCLRSA-N	234.295	2.420	30	40	BEEB	
CC(=O)Nc1c(C)cccc1C(=O)O[C@@H](C)C#N	14903227	LEQJJQICHKYQHW-VIFPVBQESA-N	246.266	2.022	30	40	BEEB	
Cc1cc(/N=C/c2ccc([N+](=O)[O-])cc2)[nH]n1	16266791	NZGPBNTZKOWOAE-KPKJPENVSA-N	230.227	2.377	30	40	BEEB	
C[C@H]1CCCCN1c1ccc(C#N)cn1	19471548	KAEAWWSPIMQXLF-JTQLQIEISA-N	201.273	2.332	30	40	BEEB	
CC(C)=CC(=O)N(C)Cc1ccc(C#N)cc1	25114643	GBWFYSBKGMGCOJ-UHFFFAOYSA-N	228.295	2.483	30	40	BEEB	
Cc1cc(NC(=O)CC(C)C)n(CCC#N)n1	54537856	LCENUXPMHFQEDX-UHFFFAOYSA-N	234.303	2.090	30	40	BEEB	
C/N=C(/NCc1ccc(Cl)cc1)NC1CC1	75582777	FGIUTVQEXCAFOZ-UHFFFAOYSA-N	237.734	2.167	30	40	BEEB	
CCOC(=O)/C(=C/Nc1ccccc1)C(C)=O	104379231	RTSPULFOVBVSIK-FMIVXFBMSA-N	233.267	2.135	30	40	BEEB	
CCCC[C@@H](N)B1OC(C)(C)C(C)(C)O1	203628703	HXJZYFVCKQVEEE-SECBINFHSA-N	213.130	2.135	30	40	BEEB	
CN(C)c1nnc(-c2ccccc2)cc1C#N	1390962	WTJAFDMNPIITDW-UHFFFAOYSA-N	224.267	2.081	30	40	BEEB	
CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@H](C)O	14587632	MDCGEAGEQVMWPE-SKNSLPIRSA-N	208.301	2.485	30	40	BEEB	in-vitro,metabolite
C[C@@H]1CCCCN1c1ccc(C#N)cn1	19471546	KAEAWWSPIMQXLF-SNVBAGLBSA-N	201.273	2.332	30	40	BEEB	
CN(C)C=C1C(=O)CC(c2ccccc2)CC1=O	19702662	CLDKBLQYVMASMX-UHFFFAOYSA-N	243.306	2.148	30	40	BEEB	
CC[C@H](C)[C@H](C=O)NC(=O)OC(C)(C)C	26666861	YJAAJMSZVZJPOQ-IUCAKERBSA-N	215.293	2.125	30	40	BEEB	
COC(=O)CCCCCCC[C@@H]1CO1	34568669	JMKMKVPLEQYRBF-SNVBAGLBSA-N	200.278	2.289	30	40	BEEB	
C=CCN1C(=O)/C(=N\O)c2c(C)ccc(C)c21	46085254	NFQBNWJALROCRX-KAMYIIQDSA-N	230.267	2.014	30	40	BEEB	
C=CCN1CCC[C@H]1Cn1nc(C)cc1C	69919351	QSWPROJCRGMVOJ-ZDUSSCGKSA-N	219.332	2.150	30	40	BEEB	
CN(CCc1ccncc1)c1cccc(C#N)n1	81617553	XQAJHOXOVPHJAV-UHFFFAOYSA-N	238.294	2.027	30	40	BEEB	
C[C@@H]1NOC(=O)[C@H]1/N=N\c1cccc(Cl)c1	104287967	IHDMFEMOJNFNTD-YRKODCDWSA-N	239.662	2.242	30	40	BEEB	
N#CC1(C(=O)Nc2ccc(F)cc2)CC1	156826345	FPUGUJQENDXGQT-UHFFFAOYSA-N	204.204	2.068	30	40	BEEB	
O=C(O)c1ccc(C#CC2(O)CCCCC2)cc1	4312745	UFCRRRKBNHINRT-UHFFFAOYSA-N	244.290	2.432	30	40	BEEB	
O=C(/C=C/[n+]1ccccc1)c1ccc(F)cc1	5583113	BYFGCFOAWPFDGK-DHZHZOJOSA-N	228.246	2.467	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@H]1CCC(=O)[C@]21C	6495063	HPJYKMSFRBJOSW-DBIGVJDZSA-N	248.322	2.500	30	40	BEEB	
CC(C)OCCCNC(=O)c1ccc(C#N)cc1	15913732	LVGVWKLYTBQALJ-UHFFFAOYSA-N	246.310	2.103	30	40	BEEB	
CCC(=O)/C=C\c1ccc2c(c1)OCO2	20232188	HIHLSOAEMNBULL-HYXAFXHYSA-N	204.225	2.408	30	40	BEEB	
C/C=C/C(=O)c1cc(OC)cc(OC)c1	76640299	PWYQDAWSXMBFNR-SNAWJCMRSA-N	206.241	2.463	30	40	BEEB	
C[C@@H](CCO)Nc1ccc(C#N)c(Cl)c1	77226163	FGFCXWHOHGRYBH-QMMMGPOBSA-N	224.691	2.394	30	40	BEEB	
Cc1nnc(COc2cccc(Cl)c2C#N)o1	79084371	BBGSEOBVWQSWDR-UHFFFAOYSA-N	249.657	2.482	30	40	BEEB	
C=CC[C@H](N)c1cncc(Br)c1	84191794	CKLTYCMCMALIJP-VIFPVBQESA-N	227.105	2.420	30	40	BEEB	
N#Cc1cc2[nH]ncc2cc1Br	201787455	HQQBOUVRHZXIGS-UHFFFAOYSA-N	222.045	2.197	30	40	BEEB	
COc1ccc(NC(=O)CS)cc1Cl	4749611	GMMPSDGQQXDKED-UHFFFAOYSA-N	231.704	2.217	30	40	BEEB	
C=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C	6066835	PCBDXYONDOCJPR-OANMRLRGSA-N	248.322	2.006	30	40	BEEB	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC(=O)C=C(C)[C@H]3C[C@@H]12	6634435	VTEFIBXQBGMXNK-KYEXWDHISA-N	246.306	2.420	30	40	BEEB	
CC(=O)c1cccc(/N=C2/NC(=O)[C@@H](C)S2)c1	7276999	LJQBNKQCSJSWCL-MRVPVSSYSA-N	248.307	2.128	30	40	BEEB	
CC(C)(O)CC(=O)/C=C\c1ccc2c(c1)OCO2	17147293	HOOKDNNZCZMJNW-HYXAFXHYSA-N	248.278	2.159	30	40	BEEB	
C=CCN(CC=C)CCC1CCNCC1	38076075	OHPCRBSNXBLJCT-UHFFFAOYSA-N	208.349	2.050	30	40	BEEB	in-vitro
C#CCCNC(=O)c1ccc(C)c(C)c1	70247158	WDKULNPHBJQNOL-UHFFFAOYSA-N	201.269	2.057	30	40	BEEB	
C[C@@H](C#N)CNC(=O)c1ccc2c(c1)CCCC2	71893498	RXIWQULCVXZTII-NSHDSACASA-N	242.322	2.455	30	40	BEEB	
Cc1cc(C(=O)NC2(C#N)CCC2)c(C)o1	84081521	JYKZXNPUWQGENV-UHFFFAOYSA-N	218.256	2.073	30	40	BEEB	
COc1cc([C@@H](C)NCC#N)ccc1F	96491867	AMOJEPJYGOKWIS-MRVPVSSYSA-N	208.236	2.008	30	40	BEEB	
C[C@]12CC[C@@H](C/C1=N\O)[C@@]2(C)CC(=O)O	103612133	LHDRQQPBWHWFTJ-SDCTVEBISA-N	211.261	2.118	30	40	BEEB	
COc1ccccc1/C=C1\C(=O)C2CCN1CC2	33286395	OJNHXCUBYFNKTH-JLHYYAGUSA-N	243.306	2.331	30	40	BEEB	
C#CCOC(=O)c1cccc(-n2cccc2)c1	61167705	JYXHMWBJESIRQJ-UHFFFAOYSA-N	225.247	2.267	30	40	BEEB	
C#C[C@H](C)OC(=O)c1cccc(-n2cccn2)c1	96442450	IZHKEXSVJIOTKR-NSHDSACASA-N	240.262	2.051	30	40	BEEB	
Clc1cccc(CN2CC[C@@H]3O[C@H]3C2)c1	242495573	GJWCZAAYXFCFHP-RYUDHWBXSA-N	223.703	2.313	30	40	BEEB	
N#Cc1cnccc1Nc1ccccc1O	260491235	QFIHZLNYSJBWGH-UHFFFAOYSA-N	211.224	2.402	30	40	BEEB	
CC1=NOC(=O)/C1=N/Nc1ccccc1Cl	5764968	OOTHTARUZHONSW-UKTHLTGXSA-N	237.646	2.041	30	40	BEEB	in-vitro
O/N=C(\Cl)c1ccc(/C(Cl)=N/O)cc1	17421216	UFBYAIYUSCRMGC-OXAWKVHCSA-N	233.054	2.436	30	40	BEEB	
N#Cc1ccc(N2CCO[C@@H]3CCC[C@@H]32)c(F)c1	43427669	QPOGCPQMQXVMQL-UONOGXRCSA-N	246.285	2.455	30	40	BEEB	
CCN1CCCN(c2ccc(F)cc2C#N)CC1	84789209	FNPATCUICQYWGD-UHFFFAOYSA-N	247.317	2.229	30	40	BEEB	
CN(C)CC#Cc1cc(F)cc(Cl)c1	95633326	HXVWJCANLNDFQA-UHFFFAOYSA-N	211.667	2.392	30	40	BEEB	
COc1cccc(C(=O)O[C@H](C)C(C)(C)C#N)n1	96483893	RDURGDIUFVRFKA-SECBINFHSA-N	248.282	2.185	30	40	BEEB	
C#CCN(CC1CC1)C(=O)c1ccccc1	97021021	GIFJXKSNKDVEJR-UHFFFAOYSA-N	213.280	2.172	30	40	BEEB	
Cc1ccc(C)c(C(=O)/C=C(\O)C(=O)O)c1	100487018	VKYDFGLXUFENSO-WDZFZDKYSA-N	220.224	2.013	30	40	BEEB	
CN(C)C(=NCC1(c2ccccc2)CC1)N(C)C	225545744	JMDBADXTDMUERE-UHFFFAOYSA-N	245.370	2.197	30	40	BEEB	
C=CCN(CC=C)C(=O)[C@]1(C)C[C@H]2CC[C@H]1O2	248784041	VVLMOLPHLXDTTH-YRGRVCCFSA-N	235.327	2.145	30	40	BEEB	
CC(=O)N[C@@]1(C)CC[C@H](C(C)(C)C#N)C1	93498	RWTOSKRDSSDWMN-JQWIXIFHSA-N	208.305	2.231	30	40	BEEB	
CN(CCC#N)C(=S)NC1CCCCC1	3227930	XXOHVAMEUVZVNG-UHFFFAOYSA-N	225.361	2.039	30	40	BEEB	
CC/N=C/c1cc2cc(OC)ccc2nc1O	9281443	KDNISRMDTOGPFR-RIYZIHGNSA-N	230.267	2.388	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Nc1cccc(C)c1	20312482	QKNPRZRFEJDZPL-LLVKDONJSA-N	218.300	2.098	30	40	BEEB	
N#C[C@@H]1CC(c2cccc(Cl)c2)=NO1	34929347	XGFNKGUILXGODZ-VIFPVBQESA-N	206.632	2.357	30	40	BEEB	
CC[C@H]1CCCC[C@@H]1NC(=O)CSCC#N	40516439	XOHIRKWRBPYNAR-QWRGUYRKSA-N	240.372	2.328	30	40	BEEB	
C=C(Cl)CN(CC)C[C@@H]1CCOC1	52072307	ZYLIYHABYVZALL-JTQLQIEISA-N	203.713	2.097	30	40	BEEB	
N#CC1(NC(=O)/C=C/c2ccccn2)CCCC1	69808531	SZZFPRPCDPVWLG-VOTSOKGWSA-N	241.294	2.047	30	40	BEEB	
CCN(CCC#N)C[C@H](O)c1ccc(C)cc1	76015938	HALDWMXAWFNODV-AWEZNQCLSA-N	232.327	2.264	30	40	BEEB	
N#CCN1CCC2(CCc3ccccc32)CC1	96157395	VLMVZCAZTZUNNW-UHFFFAOYSA-N	226.323	2.490	30	40	BEEB	
CCC/C=C/C(O)=N/S(=O)(=O)CC1CC1	96409089	OGYSMQORNIAIGA-SNAWJCMRSA-N	231.317	2.039	30	40	BEEB	
COc1c(Br)ccc(C#N)c1F	98210936	DSYSEUICIGILGV-UHFFFAOYSA-N	230.036	2.468	30	40	BEEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1n1nnc2ccccc21	100950298	WOCIXQSQOSDECI-ZBCAFEPASA-N	242.282	2.233	30	40	BEEB	
CCOc1ccc(C(=O)CC#N)cc1[N+](=O)[O-]	106679654	JAQNOGOZTZUEAC-UHFFFAOYSA-N	234.211	2.090	30	40	BEEB	
Cc1c(O)ccc2c1OC(=C1CCOCC1)C2=O	524728975	JWKMBRSVACXINA-UHFFFAOYSA-N	246.262	2.340	30	40	BEEB	biogenic
O=C(C[n+]1cccc2ccccc21)C1CC1	2289159	JACAATVSTFHUSJ-UHFFFAOYSA-N	212.272	2.106	30	40	BEEB	
O=C1Nc2ccccc2/C1=N\N=C/c1ccco1	5663101	RBUPNCJSMSNMCS-ZSOIEALJSA-N	239.234	2.055	30	40	BEEB	
C=CCc1cc(/C=C\[N+](=O)[O-])cc(OC)c1O	8108949	YPDNTTSYDORGGU-WAYWQWQTSA-N	235.239	2.377	30	40	BEEB	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(N)=S)C1	12403601	LAOALZFUXNCQTI-CVZWZAMJSA-N	223.345	2.108	30	40	BEEB	
COc1cc2ncc(C#N)c(Cl)c2cc1O	95937909	VUEBXNBMTKMJQN-UHFFFAOYSA-N	234.642	2.474	30	40	BEEB	
C#CCN(CCC)C(=O)c1ccncc1Cl	95962699	DMNLQLYCPJYJIE-UHFFFAOYSA-N	236.702	2.220	30	40	BEEB	
CC(C)=CC(=O)C1C(=O)c2ccccc2C1=O	100220095	KWVMEUYISWAZHM-UHFFFAOYSA-N	228.247	2.217	30	40	BEEB	
O=C(/C=C(\O)C(F)F)c1ccc2c(c1)OCO2	100485792	ROJXWCGRNGQAFA-YWEYNIOJSA-N	242.177	2.305	30	40	BEEB	
CCN(CC)CC/N=C\c1ccccc1OC	104083864	BGOXHRICRGOEIC-QINSGFPZSA-N	234.343	2.456	30	40	BEEB	
Cc1cccc(NC(=O)C2(C#N)CC2)c1	156833140	LEXHLLNVXZNHNB-UHFFFAOYSA-N	200.241	2.237	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1ncc(F)cn1	664572318	PUWFRKBEQIAGHO-PHIMTYICSA-N	219.263	2.303	30	40	BEEB	
CC(C)(/C=N/Nc1nc2ccccc2o1)CO	90704	KXQWTSVJSNJURJ-NTUHNPAUSA-N	233.271	2.244	30	40	BEEB	
C=CCc1cc2c(cc1COC(C)=O)OCO2	1711271	XHLVJDTTZCRSGA-UHFFFAOYSA-N	234.251	2.207	30	40	BEEB	
CC(C)(C)C(=O)O/N=C(\N)Cc1ccccc1	4723517	HZUZNJUMPQBQMX-UHFFFAOYSA-N	234.299	2.091	30	40	BEEB	
C/C(=N\NC(=S)NCc1ccccc1)C1CC1	13898079	RIMGNMTVEWYUNI-XNTDXEJSSA-N	247.367	2.437	30	40	BEEB	
C=C1C(=O)O[C@@H]2C3=C(C)CCC[C@]3(C)CC[C@@]12O	14452234	XMPDAVDYIOMTLX-BPLDGKMQSA-N	248.322	2.500	30	40	BEEB	biogenic,in-vitro
CCCN(CC#N)C[C@H]1COc2ccccc2O1	46781413	REPXHRYPMWIAKD-LBPRGKRZSA-N	246.310	2.062	30	40	BEEB	
C#CCN1CCCC[C@@H]1c1cccnc1	61991201	KYMRYIRSWDUKBO-CYBMUJFWSA-N	200.285	2.242	30	40	BEEB	biogenic
COCCCN(C)c1snc(Cl)c1C#N	66372020	UUPBTZWFUDSPQU-UHFFFAOYSA-N	245.735	2.141	30	40	BEEB	
C#Cc1cncc(NC(=O)OC(C)(C)C)c1	95761547	DPNIQHZDUOWFHM-UHFFFAOYSA-N	218.256	2.410	30	40	BEEB	in-vitro
COc1ccc2c(c1)[C@]1(C)CC[C@@H](O2)[C@@]12CO2	102960312	YARPTZLUZXARAZ-RDBSUJKOSA-N	232.279	2.277	30	40	BEEB	
CS/N=C(/c1ccccc1)N1CCOCC1	104239522	KHWCCJKGCZBUIS-SEYXRHQNSA-N	236.340	2.043	30	40	BEEB	
CCn1nc(Cc2ccc(C)cc2)c(C#N)c1N	225829950	GPTARDUSUDEVQI-UHFFFAOYSA-N	240.310	2.256	30	40	BEEB	
Clc1ccccc1C=Nc1nc[nH]n1	254307143	DTIGEYZYHKOAJM-UHFFFAOYSA-N	206.636	2.209	30	40	BEEB	
CCCCCCCCN1C(=O)CCC1=O	1736033	IOPYEPCKCIGSSY-UHFFFAOYSA-N	211.305	2.496	30	40	BEEB	
CN/C(=N\c1ccccc1)c1cccnc1	50914225	URFAUOPXIQMYFK-UHFFFAOYSA-N	211.268	2.379	30	40	BEEB	
CC[C@@H](C)CS(=O)(=O)/N=C(\O)C1CCC1	84721722	DNOUFEQPFXKFDX-MRVPVSSYSA-N	233.333	2.119	30	40	BEEB	
Cn1ncnc1SCc1ccc(F)cc1C#N	97375655	QFLDZQZGWDOCNG-UHFFFAOYSA-N	248.286	2.118	30	40	BEEB	
COc1cc(Cl)cc(/C=N/O)c1OC	140877527	IXTQHQGFBIHEMI-VZUCSPMQSA-N	215.636	2.165	30	40	BEEB	
C[C@H]1[C@H]2O[C@H]2C[C@@H](C)N1Cc1ccccc1	242677052	SWOCKUQKQLZKFN-UVLXDEKHSA-N	217.312	2.437	30	40	BEEB	
N#C[C@H]1CNC[C@@H]1c1ccc(Cl)s1	409424337	YQHXCYUTWVLZFZ-BQBZGAKWSA-N	212.705	2.228	30	40	BEEB	
O=C[C@H]1CCc2cc3c(c([N+](=O)[O-])c21)CCC3	2049305487	TUCHFPYJZLIDNB-SNVBAGLBSA-N	231.251	2.312	30	40	BEEB	
O=C(O)CC/N=C1/CCCc2ccccc2N1	198150	CWQNRHHRGFGKLT-UHFFFAOYSA-N	232.283	2.308	30	40	BEEB	biogenic
CCc1cc(C#N)ccc1NC(=O)C1CC1	11919376	QCHDNVVJNALMHW-UHFFFAOYSA-N	214.268	2.469	30	40	BEEB	
CCn1nc(C2CCCCC2)c(C#N)c1N	39102056	WMCVMUZJGQRTOQ-UHFFFAOYSA-N	218.304	2.405	30	40	BEEB	
NCC#Cc1ccc(Cl)cc1Cl	40940964	DTMYNCXDTDBBTG-UHFFFAOYSA-N	200.068	2.304	30	40	BEEB	
C[C@H]1C[C@H]1/N=C(/N)Nc1ccc(F)cc1F	75583772	PMQKRTQDHLDOHL-QUBYGPBYSA-N	225.242	2.100	30	40	BEEB	
C=CCN(CC(=O)O)CC1CCCCC1	76585329	FUBNPUBEGXYJFO-UHFFFAOYSA-N	211.305	2.139	30	40	BEEB	
CC#CCN[C@@](C)(COC)c1ccccc1	96492202	PECYVDADMYZSGG-AWEZNQCLSA-N	217.312	2.161	30	40	BEEB	
CC1=CC(=O)/C(=C/Nc2ccc(C)cc2)C(=O)O1	100860207	RVJYTIMGECADQC-WQLSENKSSA-N	243.262	2.321	30	40	BEEB	
C=CCSc1nc(N)c(C#N)c(CC(C)C)n1	225893309	XWRPPFDKFMMMKG-UHFFFAOYSA-N	248.355	2.407	30	40	BEEB	
CN(C)[C@@H]1CCC[C@H](Nc2cc(C#N)ccn2)C1	283914988	WSFGWWCASQFROQ-QWHCGFSZSA-N	244.342	2.238	30	40	BEEB	
COc1cc(N2CCCCC2)ccc1C=NO	409241414	NEPTYGWYDYQWHA-UHFFFAOYSA-N	234.299	2.494	30	40	BEEB	
C=CCN(CC=C)c1nc(Cl)nc(Cl)n1	1686156	HZFDWUMFTMMDKS-UHFFFAOYSA-N	245.113	2.357	30	40	BEEB	
O=C(O)c1ccccc1/C=N/N=C\c1ccco1	16919288	KNUFNKZHRRHAIH-YVKOIJOCSA-N	242.234	2.431	30	40	BEEB	
CC/C(=N/NC(=S)NC)c1ccc(F)cc1	38349649	WPQXUPJBACJSFW-UVTDQMKNSA-N	239.319	2.034	30	40	BEEB	
COC(=O)[C@H]1O[C@@]1(c1ccccc1)C(C)C	39209963	HLQNWWKCUIKNIL-DGCLKSJQSA-N	220.268	2.110	30	40	BEEB	
CC[C@@H](CC#N)NC(=O)Cc1ccccc1C	54177458	FZOZURMDIIAHEX-ZDUSSCGKSA-N	230.311	2.346	30	40	BEEB	
CC(C)(CN/C(N)=N/C1CC1)c1ccccc1F	58289327	FGDOMCFGOHBBQS-UHFFFAOYSA-N	249.333	2.170	30	40	BEEB	
CC(C)(C)OC(=O)N[C@@]1(C)CCC[C@H]1C=O	72481758	HFLQTTYPGWLCSL-CABZTGNLSA-N	227.304	2.269	30	40	BEEB	
CC(C)n1ncc2c1C[C@@H](C#N)CCC2	575422963	FAOWNIGQLKKLLX-JTQLQIEISA-N	203.289	2.483	30	40	BEEB	
C/C(=N/NC(=N)N)c1ccc(Cl)cc1Cl	130055	HTTXEKCZUKHDEX-RZNTYIFUSA-N	245.113	2.200	30	40	BEEB	
O=C1C(Cl)=C(Cl)C(=O)C1(Cl)Cl	1676913	QXHDKANPDPYPIC-UHFFFAOYSA-N	233.865	2.001	30	40	BEEB	
N#CCn1cc(Cl)c(C(F)(F)F)n1	2537524	WMRPBXWMZHXJRJ-UHFFFAOYSA-N	209.558	2.079	30	40	BEEB	
N#CC1(C#N)[C@H]2C=C[C@H]([C@H]3CCC=C23)C1(C#N)C#N	5046234	NMDYXEJUQZVVHX-RWMBFGLXSA-N	246.273	2.206	30	40	BEEB	
C#CCNC(=O)c1cc2c(F)cccc2s1	22761262	RNNFXLLUQMYCGV-UHFFFAOYSA-N	233.267	2.403	30	40	BEEB	
C/[N+]([O-])=C\c1ccc(Br)cc1	31830137	ADWKSSPOYGEMKW-UXBLZVDNSA-N	214.062	2.008	30	40	BEEB	
C#C[C@H](O)c1ccc(Br)cc1	38325456	WQHBAYPEOODGEA-VIFPVBQESA-N	211.058	2.116	30	40	BEEB	
N#CCC(=O)NCC1(c2cccc(Cl)c2)CC1	41569361	SZGMQUGFERIIRV-UHFFFAOYSA-N	248.713	2.401	30	40	BEEB	
COc1cc(N)ccc1-c1ccc(C#N)o1	45921021	PJKSSZJKHXKYMI-UHFFFAOYSA-N	214.224	2.409	30	40	BEEB	
Cc1nc(C)c(C(=O)/C=C/N(C)C)s1	72416005	NCHMJHFUGUCVFT-AATRIKPKSA-N	210.302	2.018	30	40	BEEB	
C[C@H](CC#N)N1CC[C@H](CN2CCCCC2)C1	75502634	OZDBRHIAFNOZLX-ZIAGYGMSSA-N	235.375	2.096	30	40	BEEB	
CC(=O)C1=Cc2ccccc2N[C@H]1C(C)=O	91355923	WAHIIGHVTTWCMD-ZDUSSCGKSA-N	215.252	2.042	30	40	BEEB	
CNC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	97986130	SIWZBKSHRJOUNV-UHFFFAOYSA-N	243.188	2.328	30	40	BEEB	
COc1ccc(-n2cccc2/C=N\O)cc1	104181244	SJAGIORPOBKVLA-LCYFTJDESA-N	216.240	2.294	30	40	BEEB	
C=CCNC(=O)c1ccc2nc(Cl)n(C)c2c1	222539646	LHDKSFSMGQOKOR-UHFFFAOYSA-N	249.701	2.143	30	40	BEEB	
CC(=O)[C@@](C)(CC#N)[C@@H](CC=O)CCC#N	1612386	XNQDPBBNUAIOFV-VXGBXAGGSA-N	220.272	2.004	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)CC(=C)[C@@H]3C[C@H]12	4098132	OVIILQQKQPCQTF-GGAZOKNXSA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl	4181867	GXBZQHWSOAJTLZ-UHFFFAOYSA-N	227.563	2.028	30	40	BEEB	
C=CCN1C2=NCCCN2c2ccccc21	4663171	FCUHMNHYEWBNGD-UHFFFAOYSA-N	213.284	2.259	30	40	BEEB	
C=CCNC(=S)NCc1ccc(C)cc1	6487132	KIMUOBDIPRSFTC-UHFFFAOYSA-N	220.341	2.145	30	40	BEEB	
Oc1ccccc1/C=N/N=C\c1ccco1	12495451	HQSCCLHQZAVYPN-MGDWIPCISA-N	214.224	2.438	30	40	BEEB	
N#CCN/C=C\C(=O)c1ccc(Cl)cc1	16400608	SREQUKUKPHWDDP-ALCCZGGFSA-N	220.659	2.150	30	40	BEEB	
N#Cc1c(-c2ccccc2)nsc1N	34295657	VIZFEBZHODCCHQ-UHFFFAOYSA-N	201.254	2.264	30	40	BEEB	
COc1ccc([C@@H](C)NC(=O)C2(C#N)CC2)cc1	126341848	VGUMQMXWHPIVJF-SNVBAGLBSA-N	244.294	2.176	30	40	BEEB	
CC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	487568	BJPSSVHNEGMBDQ-TXFQPVFDSA-N	246.306	2.420	30	40	BEEB	
N#Cc1ccc2nc3ccc(N)cc3nc2c1	5701006	HAJKSSXETOYKCH-UHFFFAOYSA-N	220.235	2.237	30	40	BEEB	
CC(C)CCC(=O)N[C@@H](C#N)CC(C)C	69586533	OEFNSWUQYVVEII-LLVKDONJSA-N	210.321	2.477	30	40	BEEB	
Cc1ccc(S(=O)(=O)OC(C)(C)C#N)cc1	82170000	ZTYVSOMYSKJEKI-UHFFFAOYSA-N	239.296	2.003	30	40	BEEB	
N#CC1CCN(C(=O)[C@H]2C[C@H]2c2ccco2)CC1	95957144	KERNAWSWFRDKMD-NEPJUHHUSA-N	244.294	2.145	30	40	BEEB	
COC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1CC(C)C	102136205	FQHIARPBUGGJPJ-CMPLNLGQSA-N	224.300	2.357	30	40	BEEB	
CC(=O)OC(C)(C)C(=O)c1ccc(C#N)cc1	575361973	WXEZQADKWYXSCL-UHFFFAOYSA-N	231.251	2.083	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@H]1C1(C=O)CC1	1536014083	IFITVKBEWVTPJH-JTQLQIEISA-N	239.315	2.365	30	40	BEEB	
NC1=C(O)C(=O)[C@H](c2cccc3ccccc23)O1	17888241	BNBOMWMQIDWGAE-ZDUSSCGKSA-N	241.246	2.166	30	40	BEEB	
C=CCN1CCCN(c2ccc(C#N)cc2)CC1	46085924	YHRBYJYZMLFFAQ-UHFFFAOYSA-N	241.338	2.256	30	40	BEEB	
CN(C(=O)[C@H]1C[C@H]1c1ccco1)C1(C#N)CCC1	49377636	XEOFPFGRTYTNGH-MNOVXSKESA-N	244.294	2.288	30	40	BEEB	
CN(Cc1ccccc1)CC(C)(C)C=O	51175728	MIXVFNSHXRSKAF-UHFFFAOYSA-N	205.301	2.344	30	40	BEEB	in-vitro
CN(C)/C=C/C=C/C=C/C(=O)/C=C/C=C/N(C)C	55484099	OYEDSNKEXUTPMW-KULKJCPGSA-N	246.354	2.375	30	40	BEEB	
C#CCOC(=O)c1ccc(-c2cccc(N)c2)o1	73640321	FBHYVTCSLKNXJU-UHFFFAOYSA-N	241.246	2.319	30	40	BEEB	
CCO[C@@H]1C[C@H](N(C)CCC#N)C1(C)C	84800709	FZHNXAAUUOWXDR-WDEREUQCSA-N	210.321	2.035	30	40	BEEB	
CS/C(=N/C=[N+](C)C)Nc1ccccc1F	95691581	KBIOJRINECCUEA-UHFFFAOYSA-O	240.327	2.257	30	40	BEEB	
O=C1C(Cl)=C(Cl)C(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12	104135327	WEGSYDIPZCRXKT-DBRKOABJSA-N	243.089	2.266	30	40	BEEB	
C#Cc1ccc2cc(OC)cc(OC)c2n1	685937473	WMCTZSGCUCSSOG-UHFFFAOYSA-N	213.236	2.233	30	40	BEEB	
NC(=O)c1ccccc1/N=C/c1ccco1	297505	DQMPFHBUCPAVHP-RIYZIHGNSA-N	214.224	2.129	30	40	BEEB	
CCO[P@@](=O)(CC#N)c1ccccc1	3099445	FIUDVFGKPIDBAP-AWEZNQCLSA-N	209.185	2.150	30	40	BEEB	
CC[C@@H]1S/C(=N\N=C\c2ccccc2)NC1=O	5524493	LMHJRBOGFRMGQG-XNFYSYIQSA-N	247.323	2.018	30	40	BEEB	
C=CCn1c(=N)n(CC)c2ccccc21	19802791	BQOVFDKHAWCJFY-UHFFFAOYSA-N	201.273	2.128	30	40	BEEB	
N#C[C@H](N)c1cccc(C(F)(F)F)c1	22220197	FHVQEYWIQPXYAB-QMMMGPOBSA-N	200.163	2.229	30	40	BEEB	in-vitro
CC[C@@H]1CCCC[C@H]1NC(=O)CSCC#N	40516441	XOHIRKWRBPYNAR-GHMZBOCLSA-N	240.372	2.328	30	40	BEEB	
C=CCN1C(=O)/C(=N\O)c2c(Cl)cccc21	46085049	AOWCSTXCXHXTRE-RAXLEYEMSA-N	236.658	2.051	30	40	BEEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1Sc1ncccn1	100965119	SQWAHQAZCYNADD-MRJJCZAWSA-N	235.312	2.197	30	40	BEEB	
N#Cc1nc(Cl)c([N+](=O)[O-])cc1Cl	225741473	HVGIGPFRYXASFL-UHFFFAOYSA-N	217.999	2.168	30	40	BEEB	
CC(C)(C)n1nc(C(F)(F)F)c(C#N)c1N	225835117	CLXMMYJIXCNAIA-UHFFFAOYSA-N	232.209	2.111	30	40	BEEB	
C=CCCN[C@@H](Cc1ccccc1)C(=O)OCC	594711008	KXGFVOZGLKELAT-AWEZNQCLSA-N	247.338	2.327	30	40	BEEB	
C=CCO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)C1CC(C)C1	1565550804	FVBUKMINRSRKGU-PNKMZZHYSA-N	249.354	2.225	30	40	BEEB	
N#Cc1cnc(N)nc1-c1ccc(Cl)cc1	129202	QNSLLQLENHGZEB-UHFFFAOYSA-N	230.658	2.251	30	40	BEEB	
N#Cc1cnc(SCc2ccccc2)nc1N	314612	OKQFKUDLHVFDOE-UHFFFAOYSA-N	242.307	2.223	30	40	BEEB	
CCC(=O)N=C(C(F)(F)F)C(F)(F)F	2159465	PCLUXRLBJCEHEX-UHFFFAOYSA-N	221.100	2.489	30	40	BEEB	
Cc1csc(N/N=C\c2ccccn2)n1	4482658	CYNIBWLKESZZKQ-SDQBBNPISA-N	218.285	2.293	30	40	BEEB	
O=[N+]([O-])c1cnc(/N=C(\O)C(F)(F)F)s1	4712811	ZPAQSAGBSCBVFZ-UHFFFAOYSA-N	241.150	2.202	30	40	BEEB	
Nc1ccc(/N=C/c2ccccn2)cc1[N+](=O)[O-]	4869151	FCIOIBAGCRMUDQ-OVCLIPMQSA-N	242.238	2.323	30	40	BEEB	
C=CCC(=O)Nc1ccc(CCC(=O)O)cc1	5377195	KVKVMAPRNCYYPI-UHFFFAOYSA-N	233.267	2.218	30	40	BEEB	
CN(C)CC[C@](C)(C#N)c1ccccc1	8580271	HQHDICLYVMSIDG-CYBMUJFWSA-N	202.301	2.420	30	40	BEEB	
CO/N=C(\c1ccccc1)c1cccnc1	9906069	DCSQUVKOOWDPIA-FYWRMAATSA-N	212.252	2.480	30	40	BEEB	
CCO/N=C/c1[nH]c(C)c(C(=O)OCC)c1C	17696306	LZWNMBXAOZFUKD-NTUHNPAUSA-N	238.287	2.179	30	40	BEEB	
N#C[C@@H](c1ccccc1Cl)N1CCOCC1	19934376	WCGTVEDYSDLRPA-LBPRGKRZSA-N	236.702	2.237	30	40	BEEB	
COc1ccc(C(=O)[C@H](C)C#N)cc1OC	27586364	WFGOEPGQMAGOCW-MRVPVSSYSA-N	219.240	2.046	30	40	BEEB	
C=C(C)CN(CC)C(=O)c1ccc(C#N)c(C)n1	40508740	OYKKRNHIPOOFGA-UHFFFAOYSA-N	243.310	2.300	30	40	BEEB	
N#CCC(=O)N[C@H]1CCCc2ccccc21	51632482	KWRLMKGHOYJGSD-LBPRGKRZSA-N	214.268	2.094	30	40	BEEB	
SC[C@H]1CS[C@@H](CS)CS1	55167322	COYTVZAYDAIHDK-WDSKDSINSA-N	212.430	2.063	30	40	BEEB	
Cc1ccn(Cc2cccc(C#N)c2)c(=O)c1	57869689	NBFPIVZGDXYQRV-UHFFFAOYSA-N	224.263	2.077	30	40	BEEB	
C=CCNCc1cc(OC)ccc1OCC	95094940	SKZCEWQRMIZWNH-UHFFFAOYSA-N	221.300	2.370	30	40	BEEB	
C=CCCCN1CCN(c2ccncc2)CC1	95415787	IKPVDJTZWMRMHG-UHFFFAOYSA-N	231.343	2.170	30	40	BEEB	
N#Cc1cccc(Sc2nccnc2C#N)c1	96466710	AXYJBYZSRBIZEE-UHFFFAOYSA-N	238.275	2.371	30	40	BEEB	
N#Cc1c(F)cc(N)cc1C(F)(F)F	147709180	SITKENQWDPVKRF-UHFFFAOYSA-N	204.126	2.298	30	40	BEEB	
CCc1ccc([C@@H]2CNC[C@@H]2C#N)cc1	238280741	IUFKSZCTVSOPAA-STQMWFEESA-N	200.285	2.076	30	40	BEEB	
C=C(C)C(=O)c1cccc(OC(C)=O)c1	389452332	UTADOUFJKWEUAJ-UHFFFAOYSA-N	204.225	2.371	30	40	BEEB	
COC(=O)CCCC(=O)c1ccc(C#N)cc1	575361772	GFVOBRSBCMQJSC-UHFFFAOYSA-N	231.251	2.084	30	40	BEEB	
CCOC(=O)CCCC(=O)C#Cc1ccccc1	575362582	BCCXMJZBZISXTO-UHFFFAOYSA-N	244.290	2.341	30	40	BEEB	
Cc1ccc(C[C@@H](C#N)C(=O)O)cc1C	585656318	OYICRZZJIRTBCL-NSHDSACASA-N	203.241	2.070	30	40	BEEB	
CCOC(=O)/C(O)=C/C(=O)c1ccc(C)cc1	4697238	MVJOIKOUJXPNCI-WQLSENKSSA-N	234.251	2.183	30	40	BEEB	
CCCOC(=O)c1ccc(NC(=O)CC#N)cc1	5469161	NETZXKZMNPHYCH-UHFFFAOYSA-N	246.266	2.106	30	40	BEEB	
C[C@@H](C#N)CSc1nnc(NC2CC2)s1	8249503	IZQJEVGMEBRCLL-LURJTMIESA-N	240.357	2.364	30	40	BEEB	
Cc1ccc([C@](O)(CC#N)C(F)(F)F)o1	8855826	LBYARJYXQDATNV-MRVPVSSYSA-N	219.162	2.252	30	40	BEEB	in-vitro
CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@H](C)O	14587634	MDCGEAGEQVMWPE-FANORHCKSA-N	208.301	2.485	30	40	BEEB	in-vitro,metabolite
Cc1ccc(N2CCN([C@@H](C)C#N)CC2)cc1	31666664	WCKYSSSMEOZWSD-ZDUSSCGKSA-N	229.327	2.029	30	40	BEEB	
COC(=O)c1cc2cc(C#N)ccc2o1	39039444	JHRYAFRCGFDTSK-UHFFFAOYSA-N	201.181	2.091	30	40	BEEB	
C#Cc1cccc(NC(=O)C[C@H]2CCCO2)c1	46755018	SCDRTDSFQVRHQD-CYBMUJFWSA-N	229.279	2.176	30	40	BEEB	
CCCN(CC#N)C[C@@H]1COc2ccccc2O1	46781409	REPXHRYPMWIAKD-GFCCVEGCSA-N	246.310	2.062	30	40	BEEB	
CC(C)C[C@H](C#N)NC(=O)c1cccs1	57515127	QCCDYJTXXUPAEX-SECBINFHSA-N	222.313	2.416	30	40	BEEB	
COc1ccc2ncc(C#N)c(OC)c2c1	72236971	QQZLDJQTPAPEHM-UHFFFAOYSA-N	214.224	2.124	30	40	BEEB	
CC#CCCCOC(=O)c1ccn2cncc2c1	97034345	RJQBMLFWGGEMPV-UHFFFAOYSA-N	242.278	2.295	30	40	BEEB	
N#CCCn1ccnc1C(=O)c1ccccc1	97114087	USEVYRCGNYAHHH-UHFFFAOYSA-N	225.251	2.028	30	40	BEEB	
N#Cc1cccn1-c1cccc(C(=O)O)c1	144892789	KUKRUMSKEOLERE-UHFFFAOYSA-N	212.208	2.047	30	40	BEEB	
N#Cc1cc(F)c(Br)cc1O	148858459	XBBNMZLXTQRDQA-UHFFFAOYSA-N	216.009	2.165	30	40	BEEB	
Cc1c(/C=N/N(C)C)c2ccccc2n1C	3193051	IVARDKMSJIZHOK-NTEUORMPSA-N	215.300	2.382	30	40	BEEB	
C[C@@H](c1ncncc1C#N)C(F)(F)F	95643283	CEMXVTAYHFCOBU-YFKPBYRVSA-N	201.151	2.014	30	40	BEEB	
Cc1cc(O)c(C#N)cc1Br	117315301	TYLWGQOYOPWHQE-UHFFFAOYSA-N	212.046	2.335	30	40	BEEB	
C#CCN1C(=O)S/C(=C/c2cccs2)C1=O	4672400	JEWXANCAEIBYED-VQHVLOKHSA-N	249.316	2.418	30	40	BEEB	
C[C@@H](C#N)Sc1nncn1-c1ccccc1F	6129255	SENCQCKFTCQMLU-QMMMGPOBSA-N	248.286	2.411	30	40	BEEB	
N#CCc1ccc(NC(=O)C2CC2)cc1	8126526	MROOSUCJXOJOCR-UHFFFAOYSA-N	200.241	2.101	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Nc1ccc2c(c1)CCC2	20316886	NDFMSFKKRJVQNV-LLVKDONJSA-N	244.338	2.278	30	40	BEEB	
N#Cc1ccc(Oc2ccc(C(=O)O)cc2)nc1	42304335	IVUDWMJNAPABOO-UHFFFAOYSA-N	240.218	2.444	30	40	BEEB	in-vitro
N#Cc1ccc(CNc2ccc(C#N)nc2)cc1	81005117	OUBNFWDZSAJPDQ-UHFFFAOYSA-N	234.262	2.437	30	40	BEEB	
CCCCCCCCN(C)CCOCCO	100070003	FHFYIUOWZWFNEA-UHFFFAOYSA-N	231.380	2.288	30	40	BEEB	
CN(C)[C@H]1CCC[C@@H](Nc2ccc(C#N)nc2)C1	195535386	RBVWLEWSMHSXGA-RISCZKNCSA-N	244.342	2.238	30	40	BEEB	
COc1ccc(C)cc1B1OC(C)(C)C(C)(C)O1	211233668	XAKRVAODXAWFKT-UHFFFAOYSA-N	248.131	2.303	30	40	BEEB	
C=CC[C@]1(C(=O)OCC)CCCCC1=O	1702400	LVGFAEBVHISFKH-LBPRGKRZSA-N	210.273	2.255	30	40	BEEB	
N#CC1(C#N)O[C@H]1c1ccccc1Cl	1737087	MVPVSDDVDXPOOP-VIFPVBQESA-N	204.616	2.197	30	40	BEEB	
CO/N=C/[C@@H]1SC(=O)c2ccccc21	5209490	PRFAWSSVWVIYRL-CAXXOGMASA-N	207.254	2.247	30	40	BEEB	
C[C@H](Nc1ccc(C#N)cn1)[C@@H](C)n1cccn1	69414961	COPOARIVENJTDV-WDEREUQCSA-N	241.298	2.211	30	40	BEEB	
OCc1ccccc1/N=C/c1cccnc1	100918225	SNAMZQOMXUTZLN-OQLLNIDSSA-N	212.252	2.325	30	40	BEEB	
CC(C)/N=C1/SC[C@@](C)(/C=N/O)S1	100951887	APMJQTKCTQKPFR-CGTOZEJCSA-N	218.347	2.450	30	40	BEEB	
CNc1oc(COc2cccc(C)c2)nc1C#N	4333089	BYSMGPWGDDBLKV-UHFFFAOYSA-N	243.266	2.475	30	40	BEEB	
[O-]/[N+](=C\c1ccccc1)[C@@H]1CCCC/C1=N\O	16102151	RWKLIXDNULITAC-VMTONAPISA-N	232.283	2.389	30	40	BEEB	
C=CCOc1cc(=O)[nH]c2ccccc12	16942660	JLLZTZRBEFPDPA-UHFFFAOYSA-N	201.225	2.093	30	40	BEEB	
CCc1nc(C#N)c(NCc2ccncc2)o1	26688808	CPMNQNWREYOFKI-UHFFFAOYSA-N	228.255	2.116	30	40	BEEB	
N#Cc1cccc(C[C@H]2CCCNC2)c1	35571880	DIBUVASRBBVEBU-CYBMUJFWSA-N	200.285	2.100	30	40	BEEB	
C=CCNC(=O)c1c(C)noc1C(C)C	39984833	LTVSRYQBSOSIMP-UHFFFAOYSA-N	208.261	2.022	30	40	BEEB	
CC(=O)N1c2ccccc2[C@H](C=O)C[C@H]1C	217548807	MNXFDVWOMYLUIS-KOLCDFICSA-N	217.268	2.114	30	40	BEEB	
CCOC(=O)[C@]1(CC)OC12CCCCC2	295425	GRGUZMJKZQIJRV-LBPRGKRZSA-N	212.289	2.431	30	40	BEEB	
O=C1/C(=C\c2ccccn2)Oc2cc(O)ccc21	1788313	ZPLWADJKSRNLQP-NTUHNPAUSA-N	239.230	2.403	30	40	BEEB	
C#CCOc1c(C)cc(Cl)cc1C=O	8549112	NXEHPLVEEVPPQC-UHFFFAOYSA-N	208.644	2.473	30	40	BEEB	
CCN(CCC#N)c1ccc(C=O)cc1	21999890	SGTAWMQTFNSGLW-UHFFFAOYSA-N	202.257	2.239	30	40	BEEB	
CC(C)NC(=S)N/N=C1/CCc2ccccc21	33720480	ARMRPFVPZXZZLZ-QINSGFPZSA-N	247.367	2.209	30	40	BEEB	
CC1=CC(=O)/C(=C\Nc2cccc(F)c2)C(=O)O1	103146084	JNWNNINSZLJQQG-YRNVUSSQSA-N	247.225	2.151	30	40	BEEB	
CCCCn1nc(CC(C)C)c(C#N)c1N	225831822	PMKDVLOVGZJJKP-UHFFFAOYSA-N	220.320	2.336	30	40	BEEB	
C=CCn1c(CCC)ccc1C(=O)OC	226026089	KFNCGYKKRGOZFF-UHFFFAOYSA-N	207.273	2.413	30	40	BEEB	
CCCn1nnnc1/N=C(\O)c1cccc(C)c1	559784	IAAHTSBVPWCSHU-UHFFFAOYSA-N	245.286	2.028	30	40	BEEB	
CN(C)/C=C/C(=O)c1c[nH]c2ccccc12	1400605	ZKAFMCYNLUNRHE-BQYQJAHWSA-N	214.268	2.426	30	40	BEEB	
CC(C)Cc1csc2nc(CC#N)[nH]c(=O)c12	20282799	JWRGGLYECYGFOS-UHFFFAOYSA-N	247.323	2.249	30	40	BEEB	
COc1ccc([C@H](C#N)C(=O)C(F)(F)F)cc1	36930994	LISQJPUFHGKGMA-VIFPVBQESA-N	243.184	2.434	30	40	BEEB	
C=CCN1C(=O)/C(=N\O)c2ccc(Cl)cc21	46084642	DPSKXFBKBDVNTR-RAXLEYEMSA-N	236.658	2.051	30	40	BEEB	
C=C(C)COCCNC(=O)N[C@H]1CCC[C@H]1C	89927562	DEMWGMUTZXEBAK-NEPJUHHUSA-N	240.347	2.067	30	40	BEEB	
C[C@H](OC[C@H]1CO1)c1ccc(F)c(F)c1	95096321	RSAGHWMFUGUHBG-CBAPKCEASA-N	214.211	2.441	30	40	BEEB	
O=C(/C=C(\O)c1cccnc1)c1ccncc1	103568534	MAGXLBOUXPTRRU-JYRVWZFOSA-N	226.235	2.258	30	40	BEEB	
C=CCOc1c(C[C@H]2CO2)cccc1C[C@H]1CO1	142667119	DGKRDMYSJQOARX-KBPBESRZSA-N	246.306	2.134	30	40	BEEB	
C[C@H]1CCCN1C1CCN(C(C)(C)C#N)CC1	195572086	DFCNGWALNZYILR-LBPRGKRZSA-N	235.375	2.237	30	40	BEEB	
Cn1c(C#N)cc(N)c1Oc1ccccc1	225878464	DVAVKPUFGWXQSH-UHFFFAOYSA-N	213.240	2.271	30	40	BEEB	
N#Cc1c(F)cccc1NCc1ccc(N)nc1	302791124	YPUJATMVXGCFCP-UHFFFAOYSA-N	242.257	2.287	30	40	BEEB	
N#Cc1cccc(OCC2CC=CC2)n1	585653998	BFTFFZHOYISWQV-UHFFFAOYSA-N	200.241	2.298	30	40	BEEB	
Cc1oncc1C(=O)Nc1cccc(C#N)c1	385527	UIVRWIVJQGBDSI-UHFFFAOYSA-N	227.223	2.107	30	40	BEEB	
Fc1cccc(F)c1/C=N/n1cn[nH]c1=S	7012990	QLDBOVGLHHNGJQ-YIXHJXPBSA-N	240.238	2.101	30	40	BEEB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(N)=S)C1	12403602	LAOALZFUXNCQTI-YPJZTRPGSA-N	223.345	2.108	30	40	BEEB	
COC1=C/C(=N\Cl)C=C/C1=N/Cl	17995615	SWPHLJNFOOCNJH-IEESQIRDSA-N	205.044	2.276	30	40	BEEB	
N#Cc1cc(N)ccc1Nc1cccnc1	20134909	MAZIZSFUQUJFTE-UHFFFAOYSA-N	210.240	2.279	30	40	BEEB	
C=CCNC(=O)c1cc(Cl)ccc1F	32768081	VCOYMBOFXVSCOB-UHFFFAOYSA-N	213.639	2.395	30	40	BEEB	
N#CCCCN[C@@H]1CCCC[C@H]1n1cccn1	97101736	OQKHHWSDFZVYOK-CHWSQXEVSA-N	232.331	2.260	30	40	BEEB	
C#C[C@@H](C)OC(=O)c1ccc(Br)o1	98015904	VANRWMYTCQFPFI-ZCFIWIBFSA-N	243.056	2.221	30	40	BEEB	
C=C[C@@H](C)OC(=O)c1ccc(NC(C)=O)cc1	187550988	HJFNQYIRGDZNHY-SECBINFHSA-N	233.267	2.376	30	40	BEEB	
C[C@H](C#N)OC(C(F)(F)F)C(F)(F)F	226011132	NWPLTZOHPYDUFQ-GSVOUGTGSA-N	221.100	2.408	30	40	BEEB	
C/C=C/C(=O)c1ccccc1OC(C)=O	308817331	WCDKDNPKTGPTER-ZZXKWVIFSA-N	204.225	2.371	30	40	BEEB	
Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)CC#N	521859946	BZWJBMSQUNZRDI-UHFFFAOYSA-N	233.227	2.064	30	40	BEEB	
CN1CCC/C1=N/c1ccc([N+](=O)[O-])cc1	17023746	DRMVHXFUXPZWOI-QXMHVHEDSA-N	219.244	2.350	30	40	BEEB	
C[C@H]1C[C@H](C)CN(c2ccc(C#N)cn2)C1	19436438	KVHDSAGEOQSTDD-QWRGUYRKSA-N	215.300	2.436	30	40	BEEB	
C=C(C)CN1CCN(c2ccc(O)cc2)CC1	72284568	GEYCIVYHDVDZOE-UHFFFAOYSA-N	232.327	2.090	30	40	BEEB	
N#Cc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	90562636	CBTLJGQHMXPXCL-UHFFFAOYSA-N	227.563	2.028	30	40	BEEB	
COc1ccc2[nH]c(C=O)c(/N=C/N(C)C)c2c1	100978969	TXQJWUTXQSCYGV-RIYZIHGNSA-N	245.282	2.210	30	40	BEEB	
Clc1ccc(N/N=C2/C[C@@H]3C=CC[C@@H]23)nn1	138185797	HFJKBFWOQXIDER-JOUOCYOPSA-N	234.690	2.494	30	40	BEEB	
C=CCN(C)c1ccc(C(=O)OC)cc1	1702983	TWCLXZGDANQQRH-UHFFFAOYSA-N	205.257	2.095	30	40	BEEB	
CCCCCCCO[C@@H]1CCS(=O)(=O)C1	3098905	PXFIJODNNVGWBC-LLVKDONJSA-N	234.361	2.161	30	40	BEEB	
Cc1occc1-c1nnc(SCC#N)o1	3343923	UYOSOTFIUMBGCL-UHFFFAOYSA-N	221.241	2.254	30	40	BEEB	
CC1(C)CC2(C[C@](C)(C#N)C1)OCCO2	4802010	OAJZQIAICUCTEU-LLVKDONJSA-N	209.289	2.469	30	40	BEEB	
CCN(CC)OC(=O)/C=C\c1ccccc1	17175244	AZNYIHGIWDTHJU-KHPPLWFESA-N	219.284	2.500	30	40	BEEB	
COc1ccc2cc([C@H](C)C(=O)NO)ccc2c1	28106909	RZCRNJWKSQLYQS-VIFPVBQESA-N	245.278	2.457	30	40	BEEB	
CCO/C=C(/Br)C(=O)C(F)(F)F	33920928	ONAMOZNIUGKDIK-ONEGZZNKSA-N	247.010	2.391	30	40	BEEB	
CC[C@@H](Cc1cccc(C#N)c1)C(=O)O	62711295	NWAJJMUIXWLXMC-NSHDSACASA-N	203.241	2.212	30	40	BEEB	
CC(=N/OCc1ccccc1)/C(C)=N/O	109253771	VZYIIAMRZFWXIP-FMYPVGJQSA-N	206.245	2.429	30	40	BEEB	
Cc1ccc(C)c2nc(N(C)N)c(C#N)cc12	199552008	WYBQVVQLLHVAHG-UHFFFAOYSA-N	226.283	2.033	30	40	BEEB	
Cn1cccc1/C=N\c1cccc(O)c1	409096199	KBLXPWGGDDJKNT-LCYFTJDESA-N	200.241	2.481	30	40	BEEB	
CCCC(=O)NC(=S)Nc1ccccc1C#N	358658	BTSGDEVQZGFWCJ-UHFFFAOYSA-N	247.323	2.171	30	40	BEEB	
C=C[C@](C)(CC[C@@H]1OC1(C)C)OC(C)=O	5166474	SVXOLLYBCSDBKK-CMPLNLGQSA-N	212.289	2.452	30	40	BEEB	
CCNCC#CCOc1ccc(C)cc1C	16623933	PDZJUWQATQCUGY-UHFFFAOYSA-N	217.312	2.295	30	40	BEEB	
C(#Cc1ccccc1)CNCc1cccnc1	19871714	CUJIVBZZHOILGO-UHFFFAOYSA-N	222.291	2.223	30	40	BEEB	
C[C@H]1CN(Cc2cc(C#N)ccc2F)[C@H](C)CO1	34865712	FYKRSLAGOGRQME-MNOVXSKESA-N	248.301	2.307	30	40	BEEB	
CC1(C)CO[C@H](c2ccccc2)CN1CC#N	66897155	WLSUAZWWVPRCEG-ZDUSSCGKSA-N	230.311	2.362	30	40	BEEB	
CCOCCSc1nc(C)nc(C)c1C#N	72013910	YVQGDACMAONAKE-UHFFFAOYSA-N	237.328	2.094	30	40	BEEB	
Cn1c(/C=N/O)nc2cc(Cl)ccc21	76556452	ZXRNINGVDULVND-VZUCSPMQSA-N	209.636	2.035	30	40	BEEB	
C[C@H]1CC(C)(C)C[C@](CO)(NCCCC#N)C1	80901822	LNHINPKYCKLPQK-GXTWGEPZSA-N	238.375	2.457	30	40	BEEB	
C=CCCOc1ncc(C)cc1[N+](=O)[O-]	96455744	JYGZYBVQSYBFKD-UHFFFAOYSA-N	208.217	2.253	30	40	BEEB	
N#C[C@@H]1C[C@H]1S(=O)(=O)c1ccc(Cl)cc1	217998314	ANNQBSYFDQKCAC-OIBJUYFYSA-N	241.699	2.026	30	40	BEEB	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NN	1553704784	UFYCDZSJYKRYQE-ZZXKWVIFSA-N	244.229	2.141	30	40	BEEB	
C[C@H]1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@]2(C)C(=O)C=C[C@H]12	5411763	DVCXNIHYLQWNNZ-FQSJUBHBSA-N	248.322	2.355	30	40	BEEB	
C#CC(=O)Nc1cc2ccccc2cc1C(=O)O	19471437	CPPUQRHXEHBMEW-UHFFFAOYSA-N	239.230	2.110	30	40	BEEB	
C=C(Br)CN1CCCCC1	20169443	ARTRALZMYCCNTK-UHFFFAOYSA-N	204.111	2.381	30	40	BEEB	in-vitro
CC(C)CNC(=O)Nc1cccc(OCC#N)c1	48488689	YILLUACOIARKKD-UHFFFAOYSA-N	247.298	2.366	30	40	BEEB	
N#CC1(c2nc(C3CCCC3)no2)CCOCC1	69947351	QWOWWSOHYRTFQB-UHFFFAOYSA-N	247.298	2.299	30	40	BEEB	
Cc1cc(C)c(C#N)c(N[C@@H]2C[C@@H]3CC[C@@H]2O3)n1	102682312	NSNQFHMZSVOKHV-UHTWSYAYSA-N	243.310	2.302	30	40	BEEB	
C[Si](C)(C)C#Cc1cnn(CC(F)F)c1	1857793423	FDNILZIBALKWCF-UHFFFAOYSA-N	228.318	2.377	30	40	BEEB	
N#CC1(C#N)C(C#N)(C#N)C12CCCCC2	111747	AGYLCLWDLHJTEA-UHFFFAOYSA-N	210.240	2.018	30	40	BEEB	
CC1(C)C[C@]2(CCS1)OC(=O)C[C@H]2C#N	374931	DFNYKTHOROTWIP-KWQFWETISA-N	225.313	2.117	30	40	BEEB	
CC1=CC[C@@]23O[C@]2(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]13	4073891	CBRKCJOSZHRKFH-HJFKDUGFSA-N	248.322	2.452	30	40	BEEB	biogenic
CC(=O)/C(=C\C=C\c1ccccc1)[N+](=O)[O-]	16138692	TTWZJFILRUDSLY-LRELXJSQSA-N	217.224	2.449	30	40	BEEB	
CC[C@H](C)NC(=O)c1cccc(C#N)c1	19485710	GCELULGEEVODGM-VIFPVBQESA-N	202.257	2.087	30	40	BEEB	
C[C@@H]1/C(=N/O)CCN1Cc1ccccc1	22051571	QYXRREXPAUULFK-LRZCVGBLSA-N	204.273	2.111	30	40	BEEB	in-vitro
COc1ccc(-c2ccc(C#N)o2)cc1N	45921002	IAENSLUYDCBUDM-UHFFFAOYSA-N	214.224	2.409	30	40	BEEB	
C=C[C@H](C)OC(=O)c1cnn(C(C)(C)C)c1	187617478	WRMCDTOJEBEMQX-VIFPVBQESA-N	222.288	2.369	30	40	BEEB	
CC[C@H](C)n1nc(C(C)C)c(C#N)c1N	225832581	BTZKUFYGKAPHIM-QMMMGPOBSA-N	206.293	2.431	30	40	BEEB	
Cc1ncn(-c2ccc(C#N)c(Cl)c2)n1	2362803706	ZPCRJWPVPFVGEJ-UHFFFAOYSA-N	218.647	2.101	30	40	BEEB	
CC(C)=NNc1nnc(NN=C(C)C)s1	5283330	BUQHNJZAWNWZFR-UHFFFAOYSA-N	226.309	2.154	30	40	BEEB	
Cc1nonc1/N=C/c1cc(Cl)ccc1O	5378442	WDOOLRLOAMTCGP-LFYBBSHMSA-N	237.646	2.488	30	40	BEEB	
CCCCO[C@@H](C)OC(C)(C)C#CC#N	5420446	VHFQSXGDRNIDQS-LLVKDONJSA-N	209.289	2.471	30	40	BEEB	
CCC[C@H](C)NC(=O)c1ccc(C#N)c(C)n1	32815907	YUWWBPXIYYURSK-VIFPVBQESA-N	231.299	2.180	30	40	BEEB	
C[C@@H](OC[C@@H]1CO1)c1cc(F)cc(F)c1	95096364	DWRPKDFDSBBRGW-RDDDGLTNSA-N	214.211	2.441	30	40	BEEB	
Cc1cc(C)c(C#N)c(N[C@H]2C[C@H]3CC[C@@H]2O3)n1	96468214	NSNQFHMZSVOKHV-WXHSDQCUSA-N	243.310	2.302	30	40	BEEB	
N#Cc1cccc(CC(=O)Nc2cccnc2)c1	531385930	DSTLUTUEFNLBST-UHFFFAOYSA-N	237.262	2.134	30	40	BEEB	
COc1ccc(-c2nc(C#N)c(N(C)C)o2)cc1	179122	PRNFFRNJMODRIN-UHFFFAOYSA-N	243.266	2.288	30	40	BEEB	
C/[N+]([O-])=C\c1ccc(C(F)(F)F)cc1	31830140	YDQVHLJRYUAVRA-AWNIVKPZSA-N	203.163	2.264	30	40	BEEB	
N#Cc1ccccc1Cn1cccc1C=O	33508894	ZKFILPCADGLNSG-UHFFFAOYSA-N	210.236	2.221	30	40	BEEB	in-vitro
CCCCNC(=S)N/N=C1/C[C@@H]2CC=C[C@H]12	36239733	INZBVFLZWMOTMK-CRLTZBKTSA-N	237.372	2.203	30	40	BEEB	
C=CCNC(=O)CCn1ncc2c(C)cccc21	40758229	CQRZKPUDDDFKGF-UHFFFAOYSA-N	243.310	2.037	30	40	BEEB	
N#C[C@@H]1CC[C@@H]2OC[C@@H](c3ccccc3)N12	72207289	YYCQXHJPVNLKOU-AVGNSLFASA-N	214.268	2.072	30	40	BEEB	
C=CCCCNc1cc(C(N)=O)ccc1OC	77245855	RZELLRUWNKTYHH-UHFFFAOYSA-N	234.299	2.172	30	40	BEEB	
COc1cc(OC)c(OC)c([C@H]2C[C@@H]2C=O)c1	96530117	XZFXRJFIYFRGEP-SCZZXKLOSA-N	236.267	2.015	30	40	BEEB	
C=CCCC[C@H](C)Sc1n[nH]c(N)n1	97378346	BCEPRIDVDZRMRA-ZETCQYMHSA-N	212.322	2.224	30	40	BEEB	
O/N=C1/CCC[C@H]1N1CCc2ccccc2C1	100986892	ZLJJKRYIVGXILX-JNINTMOKSA-N	230.311	2.427	30	40	BEEB	
CCN1/C(=N/N)c2cccc3cccc1c23	102463337	DFSVZXRNYAZIHU-FYWRMAATSA-N	211.268	2.300	30	40	BEEB	
CCc1ccc([C@@H]2CNC[C@H]2C#N)cc1	238280785	IUFKSZCTVSOPAA-OLZOCXBDSA-N	200.285	2.076	30	40	BEEB	
CO[C@@H]1C[C@@H](Nc2cccnc2C#N)C1(C)C	300662516	YRFPBUMJCMKUNV-VXGBXAGGSA-N	231.299	2.179	30	40	BEEB	
C=CCOc1ncnc2cc(F)ccc12	585654400	HRDOYYRIZOJEBK-UHFFFAOYSA-N	204.204	2.334	30	40	BEEB	
COc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N	552055	KQZHVRIEHQHBCL-VIZOYTHASA-N	240.222	2.110	30	40	BEEB	
CCCCCCCCC(=O)OCC(=O)N(C)C	1628048	MQHGXUWBRUFHAH-UHFFFAOYSA-N	243.347	2.368	30	40	BEEB	
C=CCNC(=S)N/N=C(/C)c1ccccc1	4183369	RIHATOSVGQGZKW-UVTDQMKNSA-N	233.340	2.061	30	40	BEEB	
COc1cccc(/C=C2\C(=O)ON=C2C)c1	16161089	JONLWHZRURBENO-XFFZJAGNSA-N	217.224	2.011	30	40	BEEB	
N#CCN(C(=O)CCc1ccc(F)cc1)C1CC1	58314366	RNBJBKXYJRJJJK-UHFFFAOYSA-N	246.285	2.273	30	40	BEEB	
COC(=O)[C@@H]1O[C@]12C[C@H](C)CC[C@H]2C(C)C	84324347	RYYBZZQMUCEJDU-BLFANLJRSA-N	226.316	2.389	30	40	BEEB	
COC(=O)C#Cc1ccc(Cl)c(F)c1	95633390	PIQHRCOQCJWIOR-UHFFFAOYSA-N	212.607	2.004	30	40	BEEB	
C#C[C@@H](C)OC(=O)[C@@H]1CSc2ccccc21	96442459	BXEFAJVZQIHMHQ-MWLCHTKSSA-N	232.304	2.441	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC12CC(C#N)C2	199440262	LJXAXRLZUWUTRU-UHFFFAOYSA-N	222.288	2.300	30	40	BEEB	
N#Cc1nn([C@H]2CCCC[C@@H]2O)c2ccccc12	225464081	FWDHIEBPHBBROU-KBPBESRZSA-N	241.294	2.384	30	40	BEEB	
Cc1cc(C)nc(N/N=C2\C[C@@H]3C=CC[C@@H]23)n1	7891167	ZKPKWTXPFZNMJW-IJQRQELXSA-N	228.299	2.457	30	40	BEEB	
N#Cc1c(-c2ccc(Cl)cc2)noc1N	11851104	HBNSFCUTJTVKSL-UHFFFAOYSA-N	219.631	2.449	30	40	BEEB	
N/N=C1\c2ccccc2-c2cccc(O)c21	16921784	QKBYBVVQVAIOPI-FYWRMAATSA-N	210.236	2.084	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)Cc1cccc(F)c1	40357646	KPWXTVXRIKZYDH-ZDUSSCGKSA-N	234.274	2.177	30	40	BEEB	
C#Cc1cccc(NC(=O)[C@H](C)n2cccn2)c1	41637889	VUJUZBVTFIBEAE-NSHDSACASA-N	239.278	2.064	30	40	BEEB	
CCc1nc(COc2cccc(C#N)c2)no1	42374065	OQZLDWFYALWLRR-UHFFFAOYSA-N	229.239	2.083	30	40	BEEB	
Cc1ccc(NC(=O)N[C@@H](C)CC#N)s1	97163226	ZPUVMALAAOCFGE-ZETCQYMHSA-N	223.301	2.480	30	40	BEEB	
C#CCOc1c(Cl)cc(OC)cc1C#N	225288351	VCRYIIQZYVAWNK-UHFFFAOYSA-N	221.643	2.232	30	40	BEEB	
COc1c(N)cc(C#N)n1C1CCCC1	225872989	LIPFNCRESKHMID-UHFFFAOYSA-N	205.261	2.066	30	40	BEEB	
N#CC[C@@H]1C[C@H](CC#N)N1Cc1ccccc1	953067828	VNZSARZSRYYHAN-OKILXGFUSA-N	225.295	2.457	30	40	BEEB	
CC(C)/N=C(/S)N/N=C/c1cccs1	8829693	KNGCOKJKNHXYOW-UXBLZVDNSA-N	227.358	2.366	30	40	BEEB	
C=C(Cl)CN[C@@](C)(CCC)C(=O)OC	71910886	WUTZPIJUYWMCQH-JTQLQIEISA-N	219.712	2.060	30	40	BEEB	
N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1NN	95532025	MPERFEDBCKVKFR-ZJUUUORDSA-N	240.266	2.103	30	40	BEEB	
CCc1ccc(C#N)n1-c1nccs1	225302921	FOYHEWBGVDOGTQ-UHFFFAOYSA-N	203.270	2.368	30	40	BEEB	
C=C[C@@H](C)NCc1ncc(Cl)s1	225366029	OCHVJPIWSSJTCA-ZCFIWIBFSA-N	202.710	2.461	30	40	BEEB	
C=C[C@@H](C)OC(=O)c1ccn2cncc2c1	225446892	WHVOUZUGTMFXOY-SECBINFHSA-N	216.240	2.066	30	40	BEEB	
O=C(NO)c1ccc(-c2ccc(F)cc2)o1	226290089	UXINCXZYTVVOKP-UHFFFAOYSA-N	221.187	2.205	30	40	BEEB	
CCCCCCCCC/C=C\[C@H](O)[C@@H](N)CO	299888723	VDRZDTXJMRRVMF-VSERSJBDSA-N	243.391	2.364	30	40	BEEB	
COC1=CC(=O)/C(=C\C=C2C=CN(C)C=C2)C=C1	334139394	YPRZVCQLMWVCBU-PQMHYQBVSA-N	241.290	2.481	30	40	BEEB	
CCOc1ccccc1OCC(C)=NO	2362797730	YTOBLPCCHREHSA-UHFFFAOYSA-N	209.245	2.314	30	40	BEEB	
CCCCCCCCOCCS(=O)(=O)O	1589373	QWFCFTJFXBTSRB-UHFFFAOYSA-N	238.349	2.251	30	40	BEEB	
N#CC1(C#N)O[C@@H]1c1ccccc1Cl	5328531	MVPVSDDVDXPOOP-SECBINFHSA-N	204.616	2.197	30	40	BEEB	
C/C(=N/NC(N)=S)c1cc(C)c(C)cc1C	17189109	KXKXPXRBZRLZFL-UVTDQMKNSA-N	235.356	2.169	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@]3(O)C[C@H]12	29133928	LIDPBIULZNRIJE-QHSBEEBCSA-N	248.322	2.356	30	40	BEEB	biogenic,in-vitro
C=C(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC	34505858	HDCNZMXVOIZXPD-VIFPVBQESA-N	243.303	2.019	30	40	BEEB	
Cc1cc(C)nc(NN=C2CCSCC2)n1	43775674	VCJBCLDWHLBQPE-UHFFFAOYSA-N	236.344	2.388	30	40	BEEB	
C=C(C)CN(CC)S(=O)(=O)c1cccs1	57719500	UGEKLCOPYMIKJZ-UHFFFAOYSA-N	245.369	2.335	30	40	BEEB	
C=CCc1ccc(O)c(OCC(C)=O)c1	64219099	NQJORQSRECFFOI-UHFFFAOYSA-N	206.241	2.089	30	40	BEEB	biogenic,in-vitro
CC(=O)c1cn(Cc2ccccc2C#N)nc1C	89544364	ODTJIPBVUYUURV-UHFFFAOYSA-N	239.278	2.314	30	40	BEEB	
CCO/C=C/c1nc(SC)ncc1C#N	104817607	ZAWXXAOJHIUSGF-SNAWJCMRSA-N	221.285	2.077	30	40	BEEB	
COc1ccc(/C=C\C(C)=N/N=C(/N)S)cc1	5502968	LHHIWFIZRSMHOO-HNOCESSGSA-N	249.339	2.329	30	40	BEEB	
N#CCS(=O)(=O)c1cccc(C(F)(F)F)c1	35676550	XBFCYQIEUDBHDT-UHFFFAOYSA-N	249.213	2.003	30	40	BEEB	
COCCSc1cccc(F)c1C#N	85696309	DIRCPJVDZYXLFL-UHFFFAOYSA-N	211.261	2.436	30	40	BEEB	
C=CCCC(=O)Nc1cc(-c2cccnc2)n[nH]1	95438616	DQVXBBZTIPYTPX-UHFFFAOYSA-N	242.282	2.376	30	40	BEEB	
C[C@@H](Nc1ccc(C#N)nc1)[C@H]1CCCOC1	97236045	FCQNMCSPQGUPHM-MNOVXSKESA-N	231.299	2.180	30	40	BEEB	
CNC(=S)N/N=C(\C)[C@H]1C[C@@H]1c1ccccc1	98055447	MPFAMRZYBGTGLZ-ZOPJJOQRSA-N	247.367	2.260	30	40	BEEB	
CC(=O)O/N=C(C)/C(C)=N\Nc1ccccc1	104226129	QMNKAEKFRLGXDN-AYMWWVTDSA-N	233.271	2.413	30	40	BEEB	
O=CCC(=O)c1ccc(F)c(Br)c1	108374490	INUSABPJSMFYST-UHFFFAOYSA-N	245.047	2.360	30	40	BEEB	
N#CCCC[S@@](=O)c1ncccc1Cl	123399659	NTLQDPOKWAWRCS-AWEZNQCLSA-N	228.704	2.146	30	40	BEEB	
CN(Cc1ccncc1)Cc1ccc(C#N)o1	183747587	SSNFSXRZCSMRME-UHFFFAOYSA-N	227.267	2.178	30	40	BEEB	
CC(=O)Nc1ccc(-n2cccc2C#N)cc1	223741097	LKLRNCPIOXPAID-UHFFFAOYSA-N	225.251	2.307	30	40	BEEB	
Cc1cc(C)c(C[C@@H](C#N)C(=O)O)c(C)c1	585656363	ZNIIIOFIDRGUMG-NSHDSACASA-N	217.268	2.379	30	40	BEEB	
CC(C)(/C(=N\O)c1ccccc1)n1ccnc1	5292469	KHXOEINQXFOOHL-QINSGFPZSA-N	229.283	2.497	30	40	BEEB	
C[C@H](Oc1ccccc1)C(=O)/C=C\N(C)C	6408444	LBVHCCRCTWKYHH-JUDLJHIGSA-N	219.284	2.098	30	40	BEEB	
N#CC(C#N)c1nc2ccccc2nc1Cl	7026628	HQAKIUSGLUOLHJ-UHFFFAOYSA-N	228.642	2.414	30	40	BEEB	in-vitro
C=C(C)C(=O)OCC1(c2ccccc2)COC1	22062106	LPGBCTHZLFURRI-UHFFFAOYSA-N	232.279	2.074	30	40	BEEB	in-vitro
OCC#Cc1ccc(Cl)c(Cl)c1	22203197	GXPOBUYOPUKTGF-UHFFFAOYSA-N	201.052	2.337	30	40	BEEB	
N#Cc1cccc(-c2ncnc(Cl)n2)c1	43220541	KVKDIYDWYOVTSD-UHFFFAOYSA-N	216.631	2.064	30	40	BEEB	
OCC#Cc1cccc2nc3ccccc3nc12	85390742	YCXIAZPQSBTWLU-UHFFFAOYSA-N	234.258	2.127	30	40	BEEB	
COc1ccc(C#C[C@H](O)C(C)C)cc1OC	95631961	TXVGVEDSWDWYKW-LBPRGKRZSA-N	234.295	2.072	30	40	BEEB	
CCOC(=O)/C(C)=N\OCc1ccc(C)cc1	96525454	NPDHRAVDYCPUTG-KAMYIIQDSA-N	235.283	2.451	30	40	BEEB	
CCCN(CCC#N)[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2	100988737	RAZGBHPWQYQJFF-YONCNKBISA-N	235.331	2.241	30	40	BEEB	
N#CCCP(=O)(CCC#N)CCC#N	1674854	ILFYYSUCZQEGOL-UHFFFAOYSA-N	209.189	2.091	30	40	BEEB	
C#CCSC(=S)NNc1ccccc1	5500452	FZDUHRMEQYBZKZ-UHFFFAOYSA-N	222.338	2.254	30	40	BEEB	
CC(=O)O/N=C/c1ccc2cc[nH]c2c1	19894159	XFRZNOFENZSDAY-NTUHNPAUSA-N	202.213	2.065	30	40	BEEB	
C[C@H](NC(=O)Nc1cccc(C#N)c1)C1CC1	48473440	KGAARONWZLUMKL-VIFPVBQESA-N	229.283	2.478	30	40	BEEB	
Cc1ccc(CCC(=O)/N=C2/NCCS2)cc1	57561363	RBKDZMURWXAOOP-UHFFFAOYSA-N	248.351	2.147	30	40	BEEB	
C[C@@H](OC[C@@H]1CO1)c1ccc(F)cc1F	95096368	BBYJAHIWKKSGPJ-VXNVDRBHSA-N	214.211	2.441	30	40	BEEB	
C[C@H](O)CN(CCCC#N)Cc1ccccc1	96421170	MORMNGMFYFMGFF-ZDUSSCGKSA-N	232.327	2.173	30	40	BEEB	
C=C(C)CCOC(=O)c1c(C)nn2cccnc12	96442846	DQKGKUPJDZIKLY-UHFFFAOYSA-N	245.282	2.161	30	40	BEEB	
C[C@@H]1C[C@H]2O[C@H]2CN1Cc1ccccc1	196232253	IUFYWRRPHWWKRY-RTXFEEFZSA-N	203.285	2.048	30	40	BEEB	
CC(=O)/C=C(/C)Nc1ccc(C#N)cc1	4235219	VVKOLOAHPCMQJA-CLFYSBASSA-N	200.241	2.463	30	40	BEEB	
C=C[C@@]1(O)CCC[C@]2(C)C(=O)CC[C@@]12C	6482469	JBJFXAFSWSKQET-JHJVBQTASA-N	208.301	2.463	30	40	BEEB	
Cc1cccc(N2CCN([C@@H](C)C#N)CC2)c1	31666668	RQDMMWDPUWRTRL-ZDUSSCGKSA-N	229.327	2.029	30	40	BEEB	
O/N=C/c1ccc(OCc2cccnc2)cc1	32627328	JPSLDFHNSUOMQZ-OQLLNIDSSA-N	228.251	2.469	30	40	BEEB	in-vitro
CC(C)C(=O)Nc1cccc(OCC#N)c1	37117007	XODAMMLCDCRDCQ-UHFFFAOYSA-N	218.256	2.183	30	40	BEEB	
C=CCNC(=O)CSCc1ccccc1	41365712	WHUBIROOEMJBLM-UHFFFAOYSA-N	221.325	2.222	30	40	BEEB	
C[C@H](c1cc(F)ccc1F)N(C)CC#N	52075251	GYUPZZDRUKDFHE-MRVPVSSYSA-N	210.227	2.481	30	40	BEEB	
N#Cc1ccc(NC(=O)C[C@@H]2C=CCC2)nc1	71804215	KXUAXWMKOXXNBD-SNVBAGLBSA-N	227.267	2.248	30	40	BEEB	
C=CCN(CC=C)C(=O)c1cccnc1OCC	96319291	ZHNYEUVDDKZYTR-UHFFFAOYSA-N	246.310	2.295	30	40	BEEB	
C#C[C@H](OC(=O)c1ccccc1OC)C1CC1	97032392	OIPAJXLMPZGXFU-LBPRGKRZSA-N	230.263	2.264	30	40	BEEB	
COc1cc(C=O)c(Cl)cc1OCC#N	218294488	RNXWSCACORPMOI-UHFFFAOYSA-N	225.631	2.063	30	40	BEEB	
CCOC1=C(OCC)C(=O)c2ccccc2C1=O	391763	LOSRWHPOKIAAJH-UHFFFAOYSA-N	246.262	2.350	30	40	BEEB	
Cc1nc2ccncc2cc1C(=O)/C=C/N(C)C	1495887	JPERGAIHBZZWTP-FNORWQNLSA-N	241.294	2.196	30	40	BEEB	
C=CCn1c(=O)oc2ccc(Cl)cc21	1615401	QRRNAEXZIDFDBE-UHFFFAOYSA-N	209.632	2.434	30	40	BEEB	
CCOC(=O)[C@@]12CCCC1=CC(=O)CC2	1715879	BNROREXUPUDIJE-GFCCVEGCSA-N	208.257	2.009	30	40	BEEB	
C=C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C1	1767934	YYWPEQFWASGYOZ-UHFFFAOYSA-N	233.223	2.470	30	40	BEEB	
CC(C)C(O)(C#CCN1CCCC1)C(C)C	4807757	GVMWHINZEJCFQM-UHFFFAOYSA-N	223.360	2.129	30	40	BEEB	
Cc1cc(C)nc(N/N=C/c2ccc(O)cc2)n1	4880246	WESYXJZEIFZIAM-RIYZIHGNSA-N	242.282	2.245	30	40	BEEB	
CC(C)=NOC(=O)Nc1cccc2c1OCO2	5601642	HOWDTJXNBAPBDN-UHFFFAOYSA-N	236.227	2.360	30	40	BEEB	
Cc1cccc[n+]1CC(=O)c1ccc(F)c(F)c1	7613350	WJFYHUWKAUGAJS-UHFFFAOYSA-N	248.252	2.444	30	40	BEEB	
COCC(=O)[C@@H](C#N)c1ccc(Cl)cc1	9592621	YNXFZCBNXJAIQQ-JTQLQIEISA-N	223.659	2.163	30	40	BEEB	in-vitro
C=CCNC(=O)Nc1cccc(NC(=O)OC)c1	47710751	IGPNXVAWUIZJDN-UHFFFAOYSA-N	249.270	2.172	30	40	BEEB	
N#CCNC(=O)c1ccc2ccc(Cl)cc2n1	84283341	SEMWIVMPORZQEV-UHFFFAOYSA-N	245.669	2.142	30	40	BEEB	
C=CCCC(=O)N[C@H](C)Cc1ccoc1	84827621	GMHBFDYOQFSZRV-SNVBAGLBSA-N	207.273	2.293	30	40	BEEB	
O=CCc1ccc(Br)c(F)c1	89064079	VZKQYFRDNISYRK-UHFFFAOYSA-N	217.037	2.330	30	40	BEEB	
Cc1cccc(C)c1Cn1nc(C)c(C#N)c1N	89688790	HVWAYWLLRHUFAT-UHFFFAOYSA-N	240.310	2.311	30	40	BEEB	
N#Cc1ccc(Nc2nc(N)cc(Cl)n2)cc1	94568771	WIFUACDBVMFQGM-UHFFFAOYSA-N	245.673	2.327	30	40	BEEB	
COc1ccc(OC)c(C2(C#N)CC2)c1	106881207	LHSCSFAJIIBMNO-UHFFFAOYSA-N	203.241	2.259	30	40	BEEB	
N#CCC[C@@H]1CCC(=O)N1Cc1ccccc1	206828837	XVRYIQUSKDGFBZ-CYBMUJFWSA-N	228.295	2.481	30	40	BEEB	
C[C@H](Oc1ccc(N=[N+]=[N-])cc1)C(=O)O	225769507	TYEKKQJXBZXLTA-LURJTMIESA-N	207.189	2.480	30	40	BEEB	
CCn1nc(Cc2cccc(F)c2)c(C#N)c1N	225829991	GRZSBNRCNNPWHI-UHFFFAOYSA-N	244.273	2.087	30	40	BEEB	
C[C@@H]1C[C@@]2(C)O[C@@H]2CN1C(=O)OC(C)(C)C	252478532	APAFUXXZWJMJFL-KBVBSXBZSA-N	227.304	2.173	30	40	BEEB	
C=CC[C@@H](CC)NC(=O)NCC1(CC#N)CC1	252480468	CARPYHQEKVPUIO-LLVKDONJSA-N	235.331	2.334	30	40	BEEB	
N#Cc1cccc(NC(=O)c2ccncc2)c1	150550	FUHAIHTUMUMQEW-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
CC(C)C/C=C/C(=O)CC(=O)OC(C)C	1716803	XWQHVQXTZJHLQT-FNORWQNLSA-N	212.289	2.500	30	40	BEEB	
COc1cccc(/C=C\C(C)=N/N=C(/N)S)c1	5502972	YGLNVPHCJKFYDW-INONQXMXSA-N	249.339	2.329	30	40	BEEB	
C[C@H](C#N)NC(=O)CCc1ccccc1Cl	68926039	BAZPYXMURHYDSX-SECBINFHSA-N	236.702	2.301	30	40	BEEB	
O=C1C(Cl)=C(Cl)C(=O)c2c(O)cccc21	501162	AZESJNIQOIHQTN-UHFFFAOYSA-N	243.045	2.460	30	40	BEEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCOCC1)C2	1462969	BZGLHVPNFHBBSX-WFASDCNBSA-N	249.354	2.228	30	40	BEEB	
CCOC(=O)C[n+]1ccc(-c2ccccc2)cc1	1685119	LTYLCPVVRXMNPH-UHFFFAOYSA-N	242.298	2.204	30	40	BEEB	
CC(C)(C)C(=O)COC(=O)c1ccc(C#N)cc1	3320176	ZLGIGZBMPLPFIC-UHFFFAOYSA-N	245.278	2.330	30	40	BEEB	
Oc1cccc(/C=N/N=C/c2ccco2)c1	16919311	RXNRJMHRNSJVSW-UQNWOCKMSA-N	214.224	2.438	30	40	BEEB	
C=CCNC(=O)[C@H](CC)Oc1ccccc1C	20040451	GGNIHJBJZPUCCW-LBPRGKRZSA-N	233.311	2.455	30	40	BEEB	
c1ccc(CC2CCN(C[C@@H]3CO3)CC2)cc1	36047776	KZETVBNJADWALK-OAHLLOKOSA-N	231.339	2.340	30	40	BEEB	
N#Cc1cccc2c1C(=O)c1ccccc1C2=O	39210010	HNRGOVGFMBHMNW-UHFFFAOYSA-N	233.226	2.334	30	40	BEEB	
C#CCN1CCC(CN2CCC(C)CC2)CC1	52184801	FZIZLXPNIHCSQR-UHFFFAOYSA-N	234.387	2.064	30	40	BEEB	
C=CCC[C@@H](CC)NC[C@H]1CCC[C@@H]1O	96478702	SSINQUWNROJDAW-UPJWGTAASA-N	211.349	2.482	30	40	BEEB	
CC1CCN([C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1	100965742	ACQHBFJDWYDVTR-XQUQRUNVSA-N	222.332	2.347	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)C1CCOCC1	620317043	FFCLCNAKTUPSOY-BETUJISGSA-N	235.327	2.123	30	40	BEEB	
N#Cc1ncc(C#CC2CC2)cc1Cl	1565504880	ZKJFIBLOUBSDSV-UHFFFAOYSA-N	202.644	2.368	30	40	BEEB	
CN(CCC#N)c1ncnc2sccc12	3255201	AAOOWVMRORVDQT-UHFFFAOYSA-N	218.285	2.041	30	40	BEEB	
N#CCCN(Cc1nnsc1Cl)C1CC1	42359818	VLLQMDWJKQSKHL-UHFFFAOYSA-N	242.735	2.070	30	40	BEEB	
CSc1ccc(C)c(C(=O)N(C)CC#N)c1	69739432	SOYVUONMLSZWSQ-UHFFFAOYSA-N	234.324	2.313	30	40	BEEB	
C[C@H]1CCN(CC#N)CCN1Cc1ccccc1	76089728	XYLHTFXAUIULGD-AWEZNQCLSA-N	243.354	2.106	30	40	BEEB	
C#CC[C@@H](C)OC(=O)c1ccc(C(C)=O)cc1	97084286	GBUYKZTWPPXQGW-SNVBAGLBSA-N	230.263	2.458	30	40	BEEB	
N#CCc1cc(Br)c(O)cc1F	97446546	AKAWNWYHLIPMHV-UHFFFAOYSA-N	230.036	2.360	30	40	BEEB	
Cn1cnc([N+](=O)[O-])c1/N=C\c1ccccc1	104171518	AIDXOUDMAAIEMH-GHXNOFRVSA-N	230.227	2.079	30	40	BEEB	
CC(=O)/C(Cl)=N\Nc1cccc([N+](=O)[O-])c1	104499262	DPQHYFVMLRQWBM-FMIVXFBMSA-N	241.634	2.148	30	40	BEEB	
C[C@H]1[C@@H]2O[C@H]2C[C@@H](C)N1Cc1ccccc1	242677053	SWOCKUQKQLZKFN-XWUBHJNHSA-N	217.312	2.437	30	40	BEEB	
CNc1oc(COc2ccc(F)cc2)nc1C#N	4333092	RBIULNIGGRCILJ-UHFFFAOYSA-N	247.229	2.306	30	40	BEEB	
CC(/C=C\c1ccc(C)cc1)=N/NC(N)=S	17140382	LFISQTCRNBSZNE-BKBRFSGCSA-N	233.340	2.217	30	40	BEEB	
CCN(C(=O)CSCC#N)c1ccccc1	40513025	GUUKIEBHYMPIIH-UHFFFAOYSA-N	234.324	2.296	30	40	BEEB	
COc1ccccc1NC(=O)N(C)C[C@H](C)C#N	40549131	FQUDABGGWVHUEQ-SNVBAGLBSA-N	247.298	2.319	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@@]1(C)c1ccc(F)cc1	84324506	ANXSZPSRSYZERM-JQWIXIFHSA-N	224.231	2.003	30	40	BEEB	
CC[C@H](CC#N)NCc1cccnc1C	97140662	TWMXJJRIVPAMHL-GFCCVEGCSA-N	203.289	2.172	30	40	BEEB	
CCCCCCCNCCC(=O)OC	100016227	HCHXNCFKTWGXNH-UHFFFAOYSA-N	201.310	2.110	30	40	BEEB	
Cc1ccccc1C(=O)/C=C1/SCC(=O)N1C	100264141	YSQSLFIVXOKSGK-NTUHNPAUSA-N	247.319	2.224	30	40	BEEB	
CC(C)Oc1c(C#N)cc(F)cc1[N+](=O)[O-]	225286329	CASPAWZHNNFLCN-UHFFFAOYSA-N	224.191	2.393	30	40	BEEB	
CCc1ccc(C#N)n1C[C@@H]1CCCO1	225302829	WBWDFFKTLGRNDF-LBPRGKRZSA-N	204.273	2.101	30	40	BEEB	
CCCc1nc(SC(C)C)nc(N)c1C#N	225891748	XCHWKCRFLNXKCZ-UHFFFAOYSA-N	236.344	2.383	30	40	BEEB	
COc1cccc(/C(Cl)=N/O)c1OC	226099379	OSUNXCDPHNBUCZ-LUAWRHEFSA-N	215.636	2.078	30	40	BEEB	
CCOC(=O)[C@@H]1CC(=O)C=C2CCCC[C@@H]21	5809869	LCKRWMLVLALMMD-NWDGAFQWSA-N	222.284	2.255	30	40	BEEB	
N#Cc1ccccc1OC1CCOCC1	12370464	SXNKDLAJDADKEE-UHFFFAOYSA-N	203.241	2.116	30	40	BEEB	
CN(C(=O)C1(C#N)CCCC1)C1CCCC1	44296820	AIBSUESLRLZXDM-UHFFFAOYSA-N	220.316	2.471	30	40	BEEB	
C=C(Cl)CN1CCC[C@@H](N2CCCC2)C1	69520481	XNOLKDYRGVZHRN-GFCCVEGCSA-N	228.767	2.299	30	40	BEEB	
c1csc(CCN/C(=N/C2CC2)NC2CC2)c1	72271926	LFNOKXVLQGUERO-UHFFFAOYSA-N	249.383	2.151	30	40	BEEB	
O=C(/C(=N/O)c1ccccc1)N1CCCCCC1	102919800	DKINJABLXBFHNW-FYWRMAATSA-N	246.310	2.268	30	40	BEEB	
O=C(OCc1ccccc1)N1CC[C@@H]2O[C@@H]2CC1	113980028	IITJMAOVBYABLN-BETUJISGSA-N	247.294	2.186	30	40	BEEB	
N#Cc1n[nH]c2cc(C(F)(F)F)ccc12	2513841	DRZVDHDOKSYIQA-UHFFFAOYSA-N	211.146	2.453	30	40	BEEB	
N#Cc1cccc([C@@H]2NC(=O)c3ccccc3N2)c1	10950820	BJQJIPVAXQDJEL-AWEZNQCLSA-N	249.273	2.412	30	40	BEEB	
CN(C[C@H]1CCOC1)c1ccc(C#N)cc1F	75094635	GBQSKNJNGNMWNH-LLVKDONJSA-N	234.274	2.170	30	40	BEEB	
CC(=O)n1ccc2cc(C[C@H](C)N)cc(C#N)c21	85343631	DNFHMDAQSKREOD-VIFPVBQESA-N	241.294	2.063	30	40	BEEB	
CC(C)(C)c1ccc(C[C@@H](C#N)C(N)=O)cc1	95348002	WMBDJNJOEHSCPN-NSHDSACASA-N	230.311	2.152	30	40	BEEB	in-vitro
CCC(=O)OCC#Cc1cc(OC)ccc1OC	95632966	IPPQGBJFSFNLLD-UHFFFAOYSA-N	248.278	2.009	30	40	BEEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(N)=S)C2	100931393	HFTWOMIQZXSECJ-SVCYXEAESA-N	225.361	2.022	30	40	BEEB	
CC(=O)N1c2ccccc2[C@@H](C=O)C[C@@H]1C	217549048	MNXFDVWOMYLUIS-GXSJLCMTSA-N	217.268	2.114	30	40	BEEB	
CC[C@@H](C)n1nc(C(F)(F)F)c(C#N)c1N	225832894	KAIAIHFEMTUESF-RXMQYKEDSA-N	232.209	2.327	30	40	BEEB	
CC1(C)OB(C[C@@H]2CCCNC2)OC1(C)C	1554713943	BYFZEVYYOJFZBC-JTQLQIEISA-N	225.141	2.078	30	40	BEEB	
C=CCC(C(=C)C)(C(=O)OCC)C(=O)OCC	1600449	SAZXJJYCVCSNSR-UHFFFAOYSA-N	240.299	2.251	30	40	BEEB	
C=CCc1cc(OC)c(O)c(C(=O)OCC)c1	1747265	CXFVGZDWOVGSLW-UHFFFAOYSA-N	236.267	2.306	30	40	BEEB	
Cc1ccc(C(=O)/C=C/[n+]2ccc(N)cc2)cc1	5543394	ZNGPJJAGBYHAKN-DHZHZOJOSA-O	239.298	2.218	30	40	BEEB	
O=C1C(=Cc2ccc[nH]2)C(=O)c2ccccc21	19074772	QXGVBZCYSVIWRO-UHFFFAOYSA-N	223.231	2.477	30	40	BEEB	
C#CCN(C[C@H]1CCCO1)C1CCCC1	75831409	NPDSALOHAANMKK-CYBMUJFWSA-N	207.317	2.043	30	40	BEEB	
CC1(C)CCCN1C(=O)C#Cc1ccccc1	80670153	XYERNVRSWAPTJE-UHFFFAOYSA-N	227.307	2.439	30	40	BEEB	
C[C@@]1(COC(=O)c2cccc(C#N)c2)CCCO1	84673438	KVWDETYYYIEPBG-AWEZNQCLSA-N	245.278	2.284	30	40	BEEB	
CC(C)OC(=O)[C@@H](C)/N=C/c1ccccc1	100006630	CIPXTHFLBCICPJ-ZECSTPGPSA-N	219.284	2.446	30	40	BEEB	
N#Cc1cncc(Oc2ccc(CO)cc2)c1	114752194	BFSJBXJLOVFFJO-UHFFFAOYSA-N	226.235	2.238	30	40	BEEB	
N#Cc1cccnc1OCC1CC=CC1	585654108	CUSVTIQOUPHFOM-UHFFFAOYSA-N	200.241	2.298	30	40	BEEB	
Cc1ccc(NC(=O)c2c(C#N)noc2C)cc1	1383450	YEWYXNNHWGSKKR-UHFFFAOYSA-N	241.250	2.415	30	40	BEEB	
COCCn1cc(C#N)c2ccccc21	6288719	NXFYNXXPBQQOER-UHFFFAOYSA-N	200.241	2.159	30	40	BEEB	
CC[C@@](C#N)(C(=O)OC)c1ccccc1	26892305	QCQKFMJKGAXAMV-LBPRGKRZSA-N	203.241	2.031	30	40	BEEB	
CN(C)/C=C/c1c(C#N)c(=O)oc2ccccc12	52533787	SBSNFPPMACYWTG-BQYQJAHWSA-N	240.262	2.197	30	40	BEEB	
C[C@H](CO)Sc1cccc(F)c1C#N	78676723	DHGPWZZLQBLHPI-SSDOTTSWSA-N	211.261	2.170	30	40	BEEB	
CC(C)[C@@H](O)C#Cc1cc(F)cc(F)c1	95631918	JUQUMSXWSSYSQV-LBPRGKRZSA-N	210.223	2.333	30	40	BEEB	
C=CCN1CCC(=O)Nc2ccccc21	84330	MGHPOLURMLVNJW-UHFFFAOYSA-N	202.257	2.021	30	40	BEEB	
N#Cc1ccc(C(=O)Nc2nccs2)cc1	193678	BWENODBAUXESFE-UHFFFAOYSA-N	229.264	2.267	30	40	BEEB	
N#CCOc1ccc2c3c(c(=O)oc2c1)CCC3	1778820	CTCDJYZLTPXDCR-UHFFFAOYSA-N	241.246	2.184	30	40	BEEB	
COC(=O)c1ccc(/C=N/NC(C)(C)C)cc1	3225222	XMIWTCCLSYXZRP-NTEUORMPSA-N	234.299	2.195	30	40	BEEB	
COc1cc(/N=C/N(C)C)c(C)cc1[N+](=O)[O-]	7159937	OYMFPVBNKKEEAA-KPKJPENVSA-N	237.259	2.133	30	40	BEEB	
CC(C)(C)OC(=O)Nc1ncccc1C#N	35570312	RFHQQCPMIZEBHT-UHFFFAOYSA-N	219.244	2.300	30	40	BEEB	
C[C@H]1Cc2cc(C(=O)/C=C/N(C)C)ccc2O1	49466396	RBMJUPXYARFRQZ-FGEFZZPRSA-N	231.295	2.268	30	40	BEEB	
C=C(Cl)CN1CCC(N2CCCC2)CC1	51952359	MFSCSUHSFSJUSU-UHFFFAOYSA-N	228.767	2.299	30	40	BEEB	
N#C[C@H](/N=N/c1ccc2ccccc2c1)C(N)=O	100435706	WIQNAEHWUZLDTQ-ZFHSLQLHSA-N	238.250	2.301	30	40	BEEB	
CC#CCNC(=O)Nc1ccn(CCC(C)C)n1	190106133	FCIQTLFUHWIYCZ-UHFFFAOYSA-N	248.330	2.074	30	40	BEEB	
Cn1cc2cc(Br)cc(C#N)c2n1	261002516	HEESLMVTLUCLBZ-UHFFFAOYSA-N	236.072	2.207	30	40	BEEB	
CN(C)c1oc(-c2ccccc2F)nc1C#N	551399	GJKRWMZDZLNGLX-UHFFFAOYSA-N	231.230	2.418	30	40	BEEB	aggregator
CC(=O)c1cccc(N/N=C2\C(C)=NN=C2O)c1	5818078	KBXQOSBIAYPVMY-UHFFFAOYSA-N	244.254	2.003	30	40	BEEB	
CN(C)CCCCCCCCC(=O)/C=N/O	12650595	ZGVASHKGRBMDIQ-ACCUITESSA-N	228.336	2.308	30	40	BEEB	
N#Cc1ccc([C@H]2CC(O)=Nc3n[nH]cc32)cc1	20728828	JKZGSLASGOGOKP-SNVBAGLBSA-N	238.250	2.405	30	40	BEEB	
C=C(C)CN1CCN(c2ccccc2OC)CC1	48342053	SIOWVSOFDCUEON-UHFFFAOYSA-N	246.354	2.393	30	40	BEEB	
COc1cc(C)c([N+](=O)[O-])c(C)c1C#N	57339638	TZOCPJBMACDNOM-UHFFFAOYSA-N	206.201	2.092	30	40	BEEB	
C[C@@H](C#N)NC(=O)CCn1ccc2ccccc21	65626863	XRNFBFCNLFRQFG-NSHDSACASA-N	241.294	2.060	30	40	BEEB	
CCOC(=O)/C=C/c1ccc(C#N)cc1[N+](=O)[O-]	78020352	WMFKQJPKYJSLNX-AATRIKPKSA-N	246.222	2.043	30	40	BEEB	in-vitro
CCOC(=O)[C@@H]1O[C@@]1(C)c1ccc(C)s1	84324601	ZXSNFFZPGJDJMU-ONGXEEELSA-N	226.297	2.234	30	40	BEEB	
N#Cc1ccnc(NC(=O)c2ccccc2)c1	89228972	GXMPRLOCOBJPSO-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
CCCC1(C/N=C(/N)N(C)C2CC2)CCC1	225574534	MTXPEIKPRBKRAC-UHFFFAOYSA-N	223.364	2.366	30	40	BEEB	
Cn1c(SCCCC#N)nnc1-c1ccco1	4923982	DFLHNRNOPQHOAT-UHFFFAOYSA-N	248.311	2.471	30	40	BEEB	
CCNC(=S)N/N=C/c1c(C)cc(C)cc1C	6205735	SWQCPMSZTDERGY-OVCLIPMQSA-N	249.383	2.430	30	40	BEEB	
C[C@H]1CN(c2ccc(C#N)cc2)C[C@@H](C)O1	19867436	CCBDDYXYZGBRMN-PHIMTYICSA-N	216.284	2.172	30	40	BEEB	
CC(=O)C(C(C)=O)=C1Nc2ccc(C)c(C)c2O1	40545305	NWIYJUPQQIRKKN-UHFFFAOYSA-N	245.278	2.497	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@@H]([C@@]2(C)CO2)C1	42332024	VHERDVXRTWPNJS-ZWNOBZJWSA-N	241.331	2.422	30	40	BEEB	
CC(C)(C)OC(=O)N[C@@H]1CC=CC[C@@H]1C=O	72481762	IQADRLITYVWXBL-NXEZZACHSA-N	225.288	2.045	30	40	BEEB	
O=C(C#Cc1ccccc1)N1CCCSCC1	81552988	RKQDVLUROCYFGO-UHFFFAOYSA-N	245.347	2.004	30	40	BEEB	
N#Cc1c(F)cccc1NC1(CO)CCCC1	89768088	WKYWNKBDJINPEC-UHFFFAOYSA-N	234.274	2.414	30	40	BEEB	
C=C(C)COc1ccccc1-c1nc[nH]n1	92898711	QXFOCISCGDQQGJ-UHFFFAOYSA-N	215.256	2.427	30	40	BEEB	
CC(C)(NCC#N)c1ccc(F)c(F)c1	96492186	YQXHRFJMINOZFL-UHFFFAOYSA-N	210.227	2.313	30	40	BEEB	
Cc1c(Br)ccc(N)c1C#N	149679741	NFJSIWUQYGVKTE-UHFFFAOYSA-N	211.062	2.211	30	40	BEEB	
CC1(C)OB([C@H]2CCCNCC2)OC1(C)C	1554713956	RBIKPGOAWKKCJA-JTQLQIEISA-N	225.141	2.222	30	40	BEEB	
N#Cc1c[nH]c2ccc(Cl)cc2c1=O	19508744	GEJOOHABEZBOAT-UHFFFAOYSA-N	204.616	2.053	30	40	BEEB	in-vitro
CCOC(=O)[C@H]1O[C@]1(CC)c1ccccc1	32137491	FPLHOCCHNRXFEZ-DGCLKSJQSA-N	220.268	2.254	30	40	BEEB	
C=CCC[C@H](CC(=O)O)NC(=O)OC(C)(C)C	72481799	WPCGELAWBWKYCY-SECBINFHSA-N	243.303	2.321	30	40	BEEB	
N#Cc1ncn(C/C=C/c2ccccc2)c1C#N	97046119	UPTQPSKYLJVIPY-QPJJXVBHSA-N	234.262	2.340	30	40	BEEB	
COc1ccc(/C=N/N=C/c2ccco2)c(O)c1	1709405	WCDQEGRDRRKDHX-VOMDNODZSA-N	244.250	2.447	30	40	BEEB	
Oc1ccccc1/C=N/Nc1ccc(=S)[nH]n1	4843819	MRFQPUAUROJCNX-KPKJPENVSA-N	246.295	2.291	30	40	BEEB	
C=CCOCC[N+]1(C)Cc2ccccc2C1	26806053	DEOBIGSWLGNBCK-UHFFFAOYSA-N	218.320	2.349	30	40	BEEB	
C[C@H](C#N)N1CCN(c2ccccc2Cl)CC1	31666652	UPJIECUBFMNVNE-LLVKDONJSA-N	249.745	2.374	30	40	BEEB	
Cc1ccccc1C(=O)N1CCC(C#N)CC1	32015583	MYWYPPJOINNUDA-UHFFFAOYSA-N	228.295	2.371	30	40	BEEB	
CCN(CC)C(=O)CCc1ccc(C#N)cc1	40476653	GRIIQMOAHPJFLC-UHFFFAOYSA-N	230.311	2.359	30	40	BEEB	
Cc1ccc(C(=O)[C@H](C)N(C)CCC#N)cc1	50132701	GBIHNSKIAKTWOE-LBPRGKRZSA-N	230.311	2.412	30	40	BEEB	
COCCCOc1cc(C)ccc1C#N	51598462	DLMATKYJBLIQFC-UHFFFAOYSA-N	205.257	2.282	30	40	BEEB	in-vitro
C[C@H](CO)N(CCCC#N)Cc1ccccc1	76089542	XJHVJMDBBUCBKB-CYBMUJFWSA-N	232.327	2.173	30	40	BEEB	
N#CC1(COc2cccc(C=O)c2)CCOCC1	85390539	RCGAYMSENXTYJD-UHFFFAOYSA-N	245.278	2.198	30	40	BEEB	
CC(C)n1cc(NC(=O)N(C)[C@@H](C)CC#N)cn1	86301870	HJQQQSZZDZYGGH-JTQLQIEISA-N	249.318	2.230	30	40	BEEB	
COC(=O)/C(O)=C\C(=O)c1ccc(Cl)cc1	104302548	JOYIRCGKJZOYBM-UXBLZVDNSA-N	240.642	2.138	30	40	BEEB	
N#Cc1cnc(NCCCOC2CCCC2)cn1	122959171	ZYUDXLHNJFKIDN-UHFFFAOYSA-N	246.314	2.109	30	40	BEEB	
C#CCOc1cc(Cl)c(C=O)cc1OC	218294404	SZZNJNRIKBTQST-UHFFFAOYSA-N	224.643	2.173	30	40	BEEB	
CCC(=O)[C@@H](C#N)c1ccccc1[N+](=O)[O-]	536953154	JEBWEZDMINZQGB-VIFPVBQESA-N	218.212	2.181	30	40	BEEB	
Cc1ccc(/C=C2/NC(=S)SC2=O)cc1	6487013	QNGHOFFCLUVMAS-RMKNXTFCSA-N	235.333	2.484	30	40	BEEB	
C#CCNC(=O)[C@@H](CCC)c1ccccc1	8395090	RWGLPOZZAZASHN-ZDUSSCGKSA-N	215.296	2.320	30	40	BEEB	
CO/N=C1\C(O)=Nc2c(C)cc(C)cc21	14700964	ZOOONSABWDWNMK-UHFFFAOYSA-N	204.229	2.256	30	40	BEEB	
C/C(=C\C(=O)C(F)(F)F)NCc1ccccn1	16045151	CABRNCJWVUBOFH-SOFGYWHQSA-N	244.216	2.206	30	40	BEEB	
N#CC1CCN(C(=O)[C@@H]2C[C@@H]2c2ccco2)CC1	61584164	KERNAWSWFRDKMD-NWDGAFQWSA-N	244.294	2.145	30	40	BEEB	
CC(C)(C)CS(=O)(=O)/N=C(\O)C1CCC1	79037011	FIZLODNBZNIZNR-UHFFFAOYSA-N	233.333	2.119	30	40	BEEB	
CCN(CC)CC#C[C@@H](C)OC(=O)c1ccco1	89967885	IOBMXATXORJXHO-GFCCVEGCSA-N	249.310	2.170	30	40	BEEB	
CC(C)[C@@H](O)C#Cc1ccc(F)c(F)c1	95631875	SZBQEQPWMMYGAB-LBPRGKRZSA-N	210.223	2.333	30	40	BEEB	
C=C(C)CN[C@@H](CCO)c1ccccc1	96490938	BIMKBCVCQKIKRK-ZDUSSCGKSA-N	205.301	2.276	30	40	BEEB	
CC(=O)C(=CNc1cccc([N+](=O)[O-])c1)C(C)=O	100361443	ZTIYUOUTODOFPQ-UHFFFAOYSA-N	248.238	2.069	30	40	BEEB	
C=CCn1c(=N)sc2cc(NC(C)=O)ccc21	100968708	ZBHLYLXLESSIMR-UHFFFAOYSA-N	247.323	2.327	30	40	BEEB	
CC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCCN4)O[C@]3(C)[C@@H]1C2	169748404	QWXSWNPNLGZAGQ-ILOGHGLZSA-N	249.163	2.006	30	40	BEEB	
C=CCN[C@@H]1CCN(Cc2ccccn2)C[C@@H]1C	195572768	DALGVJGGVHEDMY-DZGCQCFKSA-N	245.370	2.068	30	40	BEEB	
N#Cc1c(F)cc(N)cc1Br	1554770431	RTOXUBIPSSUDCR-UHFFFAOYSA-N	215.025	2.042	30	40	BEEB	
CCNc1oc(-c2ccco2)nc1C#N	352185	CHLSCLJLFVJUHZ-UHFFFAOYSA-N	203.201	2.238	30	40	BEEB	
C[C@H]1C2=C(CC(C)(C)CC2=O)NC(=S)[C@@H]1C#N	497104	QFQJDPSEYXZOSD-HTQZYQBOSA-N	248.351	2.336	30	40	BEEB	
CCCCCCCCN1CCS(=O)(=O)CC1	1557385	RNNNCXWWRYXQOW-UHFFFAOYSA-N	247.404	2.077	30	40	BEEB	
C[C@@](C#N)(CCN1CCOCC1)c1ccccc1	31484780	QOBDYSKUZHDWOI-HNNXBMFYSA-N	244.338	2.190	30	40	BEEB	
Cc1nn(COc2ccccc2)c(C)c1C#N	62701650	GIUWDYAKKXTGIY-UHFFFAOYSA-N	227.267	2.408	30	40	BEEB	
C[C@H]1[C@@H]2C[C@H]([C@H](CN(C)C)/C2=N/O)C1(C)C	100315160	RBUXPEMEPZKZHZ-ZPVJJSKHSA-N	224.348	2.306	30	40	BEEB	
N#Cc1cccc(CN2[C@H]3CC[C@H]2CC(=O)C3)c1	107904746	HKCKPMFHNCHYEA-KBPBESRZSA-N	240.306	2.254	30	40	BEEB	
N#Cc1c(=O)c2ccccc2n2ccccc12	86629	XTXMHKVVENPWKZ-UHFFFAOYSA-N	220.231	2.324	30	40	BEEB	
C=C(C)CN(C)S(=O)(=O)c1ccc(C)cc1	236739	FYBHKOGGLXLURD-UHFFFAOYSA-N	239.340	2.192	30	40	BEEB	
CCCCCCCC(C(=O)O)C(=O)O	1672877	YSFZWUJOBANROZ-UHFFFAOYSA-N	202.250	2.132	30	40	BEEB	in-man
CCOC(=O)[C@](O)(C#CC(C)C)C1CCCC1	1705507	WOTSDFUMBKNWGJ-AWEZNQCLSA-N	238.327	2.130	30	40	BEEB	
OCC#Cc1cccc(C(F)(F)F)c1	22203137	OYPGHSLZWXJUQV-UHFFFAOYSA-N	200.159	2.049	30	40	BEEB	in-vitro
C=CCNC(=O)NCCc1cc(C)ccc1OC	32862634	DHXBDBHPLURSOY-UHFFFAOYSA-N	248.326	2.031	30	40	BEEB	
CS[C@@H](C)C(=O)Nc1ccccc1C#N	37995862	ATRIPICMGJKOSV-QMMMGPOBSA-N	220.297	2.248	30	40	BEEB	
NC(=C1C(=O)c2ccccc2C1=O)c1ccccc1	100937377	PXDOAKIBUZNVIE-UHFFFAOYSA-N	249.269	2.436	30	40	BEEB	
O=C1CCC/C1=C/Nc1cccc(O)c1	106079510	UQLLWXPVQVNYSE-HJWRWDBZSA-N	203.241	2.441	30	40	BEEB	
C=CCNC(=O)c1ccnc(-c2cncs2)c1	205692082	MLMKQWIIERGVKR-UHFFFAOYSA-N	245.307	2.121	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1coc(C)n1	620305552	LFHJTLJTIVHRFU-PHIMTYICSA-N	232.283	2.306	30	40	BEEB	
CC(C)=NOc1cc(ON=C(C)C)nc(C)n1	1283064	CIVQLNYDKQYAKQ-UHFFFAOYSA-N	236.275	2.334	30	40	BEEB	
CCOC(=O)C[C@H]1C[C@@]2(O[C@H]2C)C1(C)C	4974229	CCKJKTZDPPVNKB-AUTRQRHGSA-N	212.289	2.143	30	40	BEEB	
N#Cc1ccc(N)cc1OC(F)(F)F	39351802	ULDQDRGSKCUULH-UHFFFAOYSA-N	202.135	2.039	30	40	BEEB	in-vitro
N#CC[C@](O)(c1ccccc1)C(F)(F)F	58159420	LOUBPALTMDCQCL-VIFPVBQESA-N	215.174	2.350	30	40	BEEB	
COc1ccc(-c2cc(CC#N)n[nH]2)cc1	72220751	ZVGCJBIDARLIMB-UHFFFAOYSA-N	213.240	2.151	30	40	BEEB	
Cn1ncnc1/N=C(\O)CSc1ccccc1	95417346	KLOQCFXBQKXTNC-UHFFFAOYSA-N	248.311	2.195	30	40	BEEB	
C[C@H](O)C#Cc1ccccc1OC(F)(F)F	95633921	WAANHDNFVCBFFW-QMMMGPOBSA-N	230.185	2.318	30	40	BEEB	
N#Cc1cc(F)c([N+](=O)[O-])c(Br)c1	95830518	ZOGQMWGDGUPZQZ-UHFFFAOYSA-N	245.007	2.368	30	40	BEEB	
C=CCC[C@H](C)N[C@@H]1CCC[C@]1(C)CO	253369369	BRRIMTBJBRJNGL-YNEHKIRRSA-N	211.349	2.482	30	40	BEEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N	77875	KHBTYOATUQQKFV-VGOFMYFVSA-N	234.690	2.127	30	40	BEEB	
C#CCNC(=O)c1oc2ccc(F)cc2c1C	9647702	AVMVNSMCSZNFLF-UHFFFAOYSA-N	231.226	2.243	30	40	BEEB	
COCCCN(C)Cc1cccc(C#N)c1	51400921	DPJRYMMANBNEII-UHFFFAOYSA-N	218.300	2.027	30	40	BEEB	
CCN1C(=O)[C@@H](CC#N)c2cc(C)ccc21	218748604	FOPANQLJHAYHDH-JTQLQIEISA-N	214.268	2.359	30	40	BEEB	
C[C@H](C#N)Sc1nnc(C2CC2)n1C1CC1	12695206	ZYTARBKXBVDPPF-SSDOTTSWSA-N	234.328	2.495	30	40	BEEB	
CC1=NOC(=O)/C1=C\c1c[nH]c2ccccc12	18173222	XNIWLOXAOHLNCB-WDZFZDKYSA-N	226.235	2.484	30	40	BEEB	
N#Cc1ccc(CN2CCCC2)c(F)c1	19433717	SBSPKINROBXQOS-UHFFFAOYSA-N	204.248	2.293	30	40	BEEB	
C=CCC[C@@H](O)CNCc1ccccc1	26897796	YEXVZKNEKXULCW-CYBMUJFWSA-N	205.301	2.103	30	40	BEEB	
COc1ccc2oc(C)c(C(=O)NCC#N)c2c1	69452783	WFIOOGPXDMZSHY-UHFFFAOYSA-N	244.250	2.003	30	40	BEEB	
N#CC1(c2cncc(Br)c2)CC1	91690841	IQQZIJPWEAFLNT-UHFFFAOYSA-N	223.073	2.399	30	40	BEEB	
CC(C)OC(=O)Cn1cc(C#N)c2ccccc21	555293	FWPBMTUXFLQOFZ-UHFFFAOYSA-N	242.278	2.465	30	40	BEEB	
CCNC(=S)N/N=C(\C)c1cccc(F)c1	5560444	IHZMLRPMGSOETM-RIYZIHGNSA-N	239.319	2.034	30	40	BEEB	
COc1ccc(Cl)cc1C/C=N/N(C)C	5599634	MIFVGHZJSNGETQ-NTUHNPAUSA-N	226.707	2.439	30	40	BEEB	
Cc1cccc(NC(=O)CN(C)CCC#N)c1C	5943012	KPQCOWQRCHIDCD-UHFFFAOYSA-N	245.326	2.087	30	40	BEEB	
Cc1cc2ncn(C[C@H]3CO3)c2cc1C	19277821	WEQAYQJLHNWZLQ-JTQLQIEISA-N	202.257	2.052	30	40	BEEB	in-vitro
C#Cc1cccc(NC(=O)NCC(C)C)c1	40526899	WRTKDAIOIMPFFI-UHFFFAOYSA-N	216.284	2.445	30	40	BEEB	
CC(C)COCCC/N=C(\N)Nc1ccccc1	58380149	UQFMGEFCPXRGOC-UHFFFAOYSA-N	249.358	2.476	30	40	BEEB	
C=C(C)CCOC(=O)c1c(C)nn(C)c1C	78949222	ULTPLWUERKTCHM-UHFFFAOYSA-N	222.288	2.160	30	40	BEEB	
Cl/C(=N/c1ccccc1)N1CCOCC1	90478011	GCZSWGICQLWNQX-QBFSEMIESA-N	224.691	2.245	30	40	BEEB	
C#CCOc1c(Cl)cc(F)cc1C#N	225285347	JMZQXJUGJKPWMR-UHFFFAOYSA-N	209.607	2.363	30	40	BEEB	
CCOc1cc([N+](=O)[O-])cc(C#N)c1OCC	225291334	LQVMRQOGGLCRCN-UHFFFAOYSA-N	236.227	2.264	30	40	BEEB	
CCCCn1nc(C(C)C)c(C#N)c1N	225831785	VQYVWEWNYJRWRF-UHFFFAOYSA-N	206.293	2.260	30	40	BEEB	
CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(F)cc1	500988	ZGMKWCCGAWUSGD-LBPRGKRZSA-N	248.257	2.043	30	40	BEEB	
CCCCCCCCC[C@@](C)(O)C(N)=O	1561873	LSOHYQDOEYZTDO-GFCCVEGCSA-N	215.337	2.363	30	40	BEEB	
N/C(S)=N/N=C1/CCCCc2ccccc21	6576640	HOKJJMKQHAEGNX-KAMYIIQDSA-N	233.340	2.362	30	40	BEEB	
CN(C)CC#C[C@]1(C)CCCC(C)(C)O1	6668110	RSUHJILXOKLURG-ZDUSSCGKSA-N	209.333	2.289	30	40	BEEB	
CCNC(=S)N/N=C/c1cc(C)ccc1C	8685349	UCYDVAIJNPSNTQ-RIYZIHGNSA-N	235.356	2.121	30	40	BEEB	
N#Cc1cccc(-c2ncn(-c3ccccn3)n2)c1	13582342	WCSKMYJKMYMTMV-UHFFFAOYSA-N	247.261	2.201	30	40	BEEB	
CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@@H](C)O	14587633	MDCGEAGEQVMWPE-PLWSPRCSSA-N	208.301	2.485	30	40	BEEB	in-vitro,metabolite
CC[C@@](C)(C#N)NC(=O)CCCc1ccccn1	71903880	BDECGQSVYCLGGR-AWEZNQCLSA-N	245.326	2.213	30	40	BEEB	
O=C1/C(=C\NNc2ccccc2)Cn2cccc21	72414129	MRJYMBSTWVYMFZ-LUAWRHEFSA-N	239.278	2.185	30	40	BEEB	
CCC[C@@H](O)CNc1ccc(F)cc1C#N	78252354	HRLNDPPKFUWWRT-LLVKDONJSA-N	222.263	2.270	30	40	BEEB	
C#C[C@H](N)c1ccccc1Br	83946524	ABCFXAALVLPWBV-VIFPVBQESA-N	210.074	2.082	30	40	BEEB	
O=CC(C=O)c1ccc(C(F)(F)F)cc1	100000536	NAXAMPHRYFVNEU-UHFFFAOYSA-N	216.158	2.187	30	40	BEEB	in-vitro
Cc1cc(OCC#N)ccc1NC(=O)C1CC1	217372252	GYYLBDWIEWQWHM-UHFFFAOYSA-N	230.267	2.246	30	40	BEEB	
Cc1ccc(-n2c(C=O)cc(C#N)c2C)nc1	225301662	LPSZWCRLQICQIQ-UHFFFAOYSA-N	225.251	2.173	30	40	BEEB	
N#Cc1cc(Oc2ccc(N)c(F)c2)ccn1	8764191	KAYKKXLAOGKTCS-UHFFFAOYSA-N	229.214	2.467	30	40	BEEB	
CC(/C=C1/C=Nc2ccccc21)=[N+](/[O-])O	17300478	KQMRDYCQZBWXPF-TWGQIWQCSA-N	202.213	2.146	30	40	BEEB	
N#CCOc1ccc(Cl)cc1[N+](=O)[O-]	19505097	YHBMCYBYGKSJPH-UHFFFAOYSA-N	212.592	2.151	30	40	BEEB	
COc1ccc(-c2cc(CC#N)no2)cc1	36657682	ZNLJBOMFDAHPOS-UHFFFAOYSA-N	214.224	2.416	30	40	BEEB	
CCC[C@H](CC=O)NC(=O)OC(C)(C)C	59406115	WTIHBBWWMJDNJD-SECBINFHSA-N	215.293	2.269	30	40	BEEB	
C=C(Cl)CN1CCCC[C@H]1[C@@H](O)CC	76325377	SEAKPTHNCAOOEA-QWRGUYRKSA-N	217.740	2.364	30	40	BEEB	
CC#CCSc1nc(C)nc(C)c1C(C)=O	78959061	QDVZSOVWACCQJT-UHFFFAOYSA-N	234.324	2.411	30	40	BEEB	
CCO[C@H]1C[C@@H](N(C)CCC#N)C1(C)C	84800716	FZHNXAAUUOWXDR-MNOVXSKESA-N	210.321	2.035	30	40	BEEB	
COC(=O)[C@]1(C)O[C@]1(C)c1ccc(F)cc1	85657822	XMMKLBBMJNMFOG-NEPJUHHUSA-N	224.231	2.003	30	40	BEEB	
Cc1nnc(SC[C@@H]2CCCO2)c(C#N)c1C	97080565	DEXZUHSKFPMJPD-JTQLQIEISA-N	249.339	2.236	30	40	BEEB	
C=C(C)CNC(=O)NCc1sc(C)nc1C	156858675	GNBOFMGBMAADAS-UHFFFAOYSA-N	239.344	2.135	30	40	BEEB	
Cc1cc(C/N=C(\N)N(C)C)ccc1Cl	195562121	HAFRMMDKPYADLL-UHFFFAOYSA-N	225.723	2.025	30	40	BEEB	
Cn1cccc1/C=N/c1ccc(O)cc1	409089397	NMAQAZMPWYRWMP-UKTHLTGXSA-N	200.241	2.481	30	40	BEEB	
CC(/C=N/NC(N)=S)=C\c1ccc(C)cc1	130969	RWOZSKPZGKLEIA-XFUBVATKSA-N	233.340	2.217	30	40	BEEB	
C=C(C)[C@@H]1Cc2nc(NC(C)=O)nc(C)c2C1	1407765	DDGFATCMOQJHFI-JTQLQIEISA-N	231.299	2.034	30	40	BEEB	
C=CC[C@@H](CC[C@H](CC=C)C(=O)O)C(=O)O	1670447	KZTBFOMSRKKQIK-UWVGGRQHSA-N	226.272	2.320	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12	4028507	HQZRHGHRYBWKFN-FWZIUSJTSA-N	248.322	2.453	30	40	BEEB	biogenic
Cc1c(C#N)c(=O)[nH]c2c1oc1ccccc12	4625358	ZSIKMCVSAASXSF-UHFFFAOYSA-N	224.219	2.454	30	40	BEEB	
C=CCn1cc(C(F)(F)F)ccc1=O	5283206	FJMYSAGTBJDULU-UHFFFAOYSA-N	203.163	2.053	30	40	BEEB	
Cc1nc2cc3c(cc2n1CCC#N)OCCO3	12602266	WCVJSXKURPTYAJ-UHFFFAOYSA-N	243.266	2.030	30	40	BEEB	
C#CCNC(=O)c1cc2cc(Cl)ccc2[nH]1	32759597	GNTWCLRMCYHJBQ-UHFFFAOYSA-N	232.670	2.184	30	40	BEEB	
N#C[C@@H](CO)Cc1ccc(C(F)(F)F)cc1	63064216	MXQJVZGTBBGPKX-VIFPVBQESA-N	229.201	2.380	30	40	BEEB	
N#CCc1ccc(NC(=O)c2cc[nH]c2)cc1	68232706	BBUSGGWHVPMMOP-UHFFFAOYSA-N	225.251	2.333	30	40	BEEB	
N#CC1CCN(C(=O)CC2CCCC2)CC1	70217900	APJFENFRBFIPHT-UHFFFAOYSA-N	220.316	2.329	30	40	BEEB	
Cc1nn(C)c(C)c1[C@@H]1CCCN1CCCC#N	72253559	JHHHYCXKMYNEDE-ZDUSSCGKSA-N	246.358	2.478	30	40	BEEB	
C=CCC[C@H](CC)NC[C@@H]1CCC[C@@H]1O	96478693	SSINQUWNROJDAW-AVGNSLFASA-N	211.349	2.482	30	40	BEEB	
Cc1sc(/N=C/N(C)C)c(C#N)c1C	100574297	YVVFRWHFZXGSBV-WUXMJOGZSA-N	207.302	2.458	30	40	BEEB	in-vitro
COc1cccc(-c2cc(C#N)on2)c1OC	266243	JWOKZICOYQYZME-UHFFFAOYSA-N	230.223	2.230	30	40	BEEB	
N#Cc1cccc(C(=O)CCC2OCCCO2)c1	2581260	XPIWAIAJDKHREO-UHFFFAOYSA-N	245.278	2.284	30	40	BEEB	
C[C@@]1(O)CC(=O)C=C(c2ccsc2)C1	40538565	CBWCNHDLBQOKIN-NSHDSACASA-N	208.282	2.245	30	40	BEEB	
C=CCNC(=S)N1CCC[C@@H]1c1ccncc1	42668194	AOWSFJSGKPEPJA-GFCCVEGCSA-N	247.367	2.279	30	40	BEEB	
COc1ccccc1C[C@H]1CCCN(CC#N)C1	66894404	FQIJDLRKLMDORF-CYBMUJFWSA-N	244.338	2.473	30	40	BEEB	
N#CCNC(=O)c1c[nH]cc1-c1ccc(F)cc1	76041416	HDGXJPDUEXJBSH-UHFFFAOYSA-N	243.241	2.074	30	40	BEEB	
CC(C)[C@H](O)C#Cc1ccc(F)c(F)c1	95631874	SZBQEQPWMMYGAB-GFCCVEGCSA-N	210.223	2.333	30	40	BEEB	
N#CCCN1CC(Oc2ccccc2Cl)C1	97376098	DSNAFMZHLZMZCG-UHFFFAOYSA-N	236.702	2.317	30	40	BEEB	
CCOC(=O)[C@@H](C#N)[C@H]1C[C@@H]2CC[C@@H]1C2	100332333	XQMXGJZFEYPEDM-ZNSHCXBVSA-N	207.273	2.125	30	40	BEEB	
CCOc1cc(C#N)ccc1N1CCCC1=O	199770351	OIMAVHGFBBCYFT-UHFFFAOYSA-N	230.267	2.084	30	40	BEEB	
CC[C@H](CC#N)NC(=O)C(F)=C1CCC1	521395810	WAEYRQNBMFPRSC-SECBINFHSA-N	210.252	2.202	30	40	BEEB	
C=CCN1[C@H]2CC[C@H]1CC(n1cccn1)C2	1888834332	HZZQUVFLRCYMJE-RYUDHWBXSA-N	217.316	2.237	30	40	BEEB	
CCOC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1CC	517443	RWKYZCXJMNVELJ-GXSJLCMTSA-N	210.273	2.111	30	40	BEEB	biogenic
CC(C)C[C@@H](C#N)NC(=O)OC(C)(C)C	2243522	ZTELWEIFTFYNJS-VIFPVBQESA-N	212.293	2.449	30	40	BEEB	
C=C1C(=O)O[C@H]2C[C@@]3(C)[C@@H](O)CCC(=C)[C@H]3C[C@@H]12	5663283	GAUPAOVCTWBVKC-WHRXGGIHSA-N	248.322	2.211	30	40	BEEB	
CN1CCC/C1=C\C(=O)c1ccccc1[N+](=O)[O-]	18066832	FZZVTHZWGZLCQS-MDZDMXLPSA-N	246.266	2.387	30	40	BEEB	
Cc1[nH]c2ccc(C(=O)NCC#N)cc2c1C	40855155	NTIOVTBRINXPDZ-UHFFFAOYSA-N	227.267	2.038	30	40	BEEB	
CCCc1nc(SCCC#N)nn1CCC#N	69560879	YTDHHCPZMXKARD-UHFFFAOYSA-N	249.343	2.150	30	40	BEEB	
C#Cc1ccc(-n2cnc(C)c2)c(OC)c1	95936807	BLCDRDHCECSGCA-UHFFFAOYSA-N	212.252	2.171	30	40	BEEB	in-vitro
CCc1cc(=O)n2c([nH]c3ccccc32)c1C#N	100435837	ACAAPKOMFIGKAK-UHFFFAOYSA-N	237.262	2.215	30	40	BEEB	
C[C@@H](C#N)OC(=O)c1ccc2ncsc2c1	3479193	KNAZMGDVTBBCSG-ZETCQYMHSA-N	232.264	2.365	30	40	BEEB	
SCCNCCc1c[nH]c2ccccc12	3876612	LRGGVDOTAUCDLR-UHFFFAOYSA-N	220.341	2.230	30	40	BEEB	
C=CCN(CC=C)c1nc2ccccc2c(=O)[nH]1	8652233	HUGGFIYAFYFQAA-UHFFFAOYSA-N	241.294	2.102	30	40	BEEB	
C=CCOC[C@H](O)CNC(C)(C)CC(C)(C)C	9970804	BXKRJQGZBYTQRP-GFCCVEGCSA-N	243.391	2.354	30	40	BEEB	
Cc1noc(C)c1CS/C(N)=N/C(C)C	32514396	ISNXLXNQDKMIEZ-UHFFFAOYSA-N	227.333	2.248	30	40	BEEB	
CN(C(=O)C[C@H]1CCCO1)c1cccc(C#N)c1	49121744	QWAJHRHEUXZMAU-CYBMUJFWSA-N	244.294	2.090	30	40	BEEB	
COCC#CCN1CCCC[C@H]1c1cccnc1	61992905	JDJGEVXRUBNJGO-HNNXBMFYSA-N	244.338	2.258	30	40	BEEB	biogenic
C=CCCCNCc1ccc2c(c1)OCO2	70592355	OTQGIFLOLALAPM-UHFFFAOYSA-N	219.284	2.471	30	40	BEEB	
O=C(NC[C@H]1CO1)Nc1cccc2ccccc12	95097072	JFPPXKZJZBXUJK-NSHDSACASA-N	242.278	2.360	30	40	BEEB	
CN1CCc2c(C#N)c(Cl)nc(C3CC3)c2C1	96509707	ATRVUWHBZSSBGP-UHFFFAOYSA-N	247.729	2.472	30	40	BEEB	
CC#CCNc1ccc(F)c(NC(=O)OC)c1	97034871	TUJDUQYEOFPVOT-UHFFFAOYSA-N	236.246	2.439	30	40	BEEB	
CCCCCCCNCc1ccnn1C	109216049	FYOKRJXLDLAWCY-UHFFFAOYSA-N	209.337	2.480	30	40	BEEB	
N#Cc1c(OCc2ccccc2Cl)noc1N	225849781	XKXPBAOQMNVKKE-UHFFFAOYSA-N	249.657	2.361	30	40	BEEB	
CC1=NN=C(C)C1=NNc1ccccc1C(=O)O	4898802	OVEYKTKFDMMGSR-UHFFFAOYSA-N	244.254	2.003	30	40	BEEB	
COc1ccccc1/C=C/C(=O)[C@@]1(C)O[C@@H]1C	5530724	JSQBVXWGFJZDAY-ODEDPACMSA-N	232.279	2.455	30	40	BEEB	biogenic
C=CC[C@]1(C(=O)OCC)C(=O)Nc2ccccc21	5952935	MLVDNNGWEVJHPL-CQSZACIVSA-N	245.278	2.016	30	40	BEEB	
COc1cc(C=O)cc(Cl)c1OCC#N	8469982	GYQGDLBWKPHCBA-UHFFFAOYSA-N	225.631	2.063	30	40	BEEB	
N#Cc1c(-c2cccc(Cl)c2)noc1N	11851105	YXUGRHWYXWQSFG-UHFFFAOYSA-N	219.631	2.449	30	40	BEEB	
CCc1nc(N)c(C#N)c(-c2cccnc2)c1C	20290985	FICYWTWPXNYAFA-UHFFFAOYSA-N	238.294	2.468	30	40	BEEB	
CCOP(=O)(C[C@]1(C)CO1)OCC	38518607	AZDWERGINXVKJI-QMMMGPOBSA-N	208.194	2.041	30	40	BEEB	
CCOC(=O)c1cc2cc(C#N)ccc2o1	39299307	VAXDVSUPXNACBJ-UHFFFAOYSA-N	215.208	2.481	30	40	BEEB	
N#Cc1cccc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@H]21	105833779	AKXRGWQPLHQHOZ-CDMKHQONSA-N	240.262	2.097	30	40	BEEB	
C=CCOc1c(C)cc([N+](=O)[O-])cc1C#N	225287493	QQMNZKLTEIUIAP-UHFFFAOYSA-N	218.212	2.340	30	40	BEEB	
COC1=C(Cl)C(=O)c2ccccc2C1=O	6642	MLABDRCTCNEFPX-UHFFFAOYSA-N	222.627	2.162	30	40	BEEB	
C=CCN(C)/N=C(\S)Nc1ccccc1	8692076	LOMNXHBRHIBSBY-UHFFFAOYSA-N	221.329	2.417	30	40	BEEB	
C/C(=N\NC(=S)NC(C)C)c1ccccc1	13878999	FUPVCJQZHKZHDJ-GXDHUFHOSA-N	235.356	2.283	30	40	BEEB	
C/C(=N\O)c1cccc[n+]1Cc1ccccc1	22913041	UPOPXHUSXNMFSM-UHFFFAOYSA-O	227.287	2.221	30	40	BEEB	in-vitro
C[C@@H](NC(=O)CSCC#N)c1ccccc1	31544584	JXIVMPOGLOUFSD-SNVBAGLBSA-N	234.324	2.121	30	40	BEEB	
CCOC(=O)CC(=O)/C=C/c1ccccc1	34620067	KNUYHVRRBLEIHT-CMDGGOBGSA-N	218.252	2.222	30	40	BEEB	
C=CCNC(=O)CCc1ccc(C)cc1	40994507	CJUUPTYZIJFRSA-UHFFFAOYSA-N	203.285	2.230	30	40	BEEB	
COc1cccc(CNC(=O)C2(C#N)CCC2)c1	72290073	JMMCKDJDPFSSTA-UHFFFAOYSA-N	244.294	2.005	30	40	BEEB	
Cn1ccnc1S[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2	100965112	DFUCZRKSGBXJFI-QSTSROAKSA-N	237.328	2.141	30	40	BEEB	
COCc1ccc([S@@](=O)CCCC#N)cc1	123503396	PFZMTMMNOVSLMI-MRXNPFEDSA-N	237.324	2.244	30	40	BEEB	
CCOc1ccc(/C=N/N(C)C)cc1OCC	1637928	LXZXIAPLHXUTCD-GXDHUFHOSA-N	236.315	2.380	30	40	BEEB	
C=C(C)C(C(=O)OCC)(C(=O)OCC)C(C)C	1716631	UIYQXUYEORGYAJ-UHFFFAOYSA-N	242.315	2.331	30	40	BEEB	
CCOC(=O)C1=C(C)O/C(=C/c2ccco2)C1=O	1866838	ZMHIWDGGJQNGAF-JXMROGBWSA-N	248.234	2.057	30	40	BEEB	
C=CCNc1oc(-c2cccnc2)nc1C#N	35672272	GXPNSVWAFORIAU-UHFFFAOYSA-N	226.239	2.206	30	40	BEEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/C(=O)O	39738106	UVBOLVXQLDACCM-MIQWXCGESA-N	208.257	2.023	30	40	BEEB	
CC(C)OC/C(N)=N/OCc1ccccc1F	49066274	YHIZWWULTUUQJB-UHFFFAOYSA-N	240.278	2.040	30	40	BEEB	
Cc1cc(C(=O)N(C)CC#N)c(C)n1C(C)C	69706178	VCTNFOVMBTWRNL-UHFFFAOYSA-N	233.315	2.281	30	40	BEEB	
CCCC(C#N)(CCC)NC(=O)[C@@H]1CCCO1	84740350	OMIQPYBJUWFQFC-NSHDSACASA-N	238.331	2.144	30	40	BEEB	
O=C(O)Cc1ccc(/N=C/c2cccnc2)cc1	147169082	FEFHCAXIZULBLS-MHWRWJLKSA-N	240.262	2.459	30	40	BEEB	
N#C[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1	11894279	LGPAFAXFONLPFD-SSDOTTSWSA-N	238.649	2.356	30	40	BEEB	
C[C@H](C#N)Sc1nc(C2CCCC2)n[nH]1	12103900	YMTKVILCZZICPG-SSDOTTSWSA-N	222.317	2.466	30	40	BEEB	
CN(C(=O)CSCC#N)C1CCCCC1	40513002	HIXFPKOAUZCVIA-UHFFFAOYSA-N	226.345	2.034	30	40	BEEB	
CCCCN1C(=O)/C(=N\O)c2cc(C)ccc21	46085159	AWELQOMNYRJISC-OWBHPGMISA-N	232.283	2.320	30	40	BEEB	
CC(C)Oc1ccc(Cl)cc1/C(N)=N\O	52860799	QPKPUXJOWCOCJF-UHFFFAOYSA-N	228.679	2.222	30	40	BEEB	
Cc1c(-c2ccccc2)nc(N)c(C#N)c1C#N	66089445	LCJANAOSAMGYFB-UHFFFAOYSA-N	234.262	2.383	30	40	BEEB	
COc1c(C)cnc(CN(CC#N)C2CC2)c1C	69743442	UYDBYBCYTOVODU-UHFFFAOYSA-N	245.326	2.195	30	40	BEEB	
Cc1nc(N2CCCCC2)ccc1C#N	72224538	CUZBPKMOAVXCRO-UHFFFAOYSA-N	201.273	2.252	30	40	BEEB	
C[C@H](O)CC#Cc1cc(F)c(F)c(F)c1	95632764	NSBWZSATUFPNJL-ZETCQYMHSA-N	214.186	2.226	30	40	BEEB	
CCOc1ccc(OC)cc1C(=O)CC#N	106679555	HMWMZAQAPRZEPW-UHFFFAOYSA-N	219.240	2.190	30	40	BEEB	
O/N=C1\COc2ccc(Br)cc21	225524967	LDTIROMWTPFFNO-JXMROGBWSA-N	228.045	2.020	30	40	BEEB	
C=CCNCc1c(C)nn(CC2CC2)c1C	575415211	ZSPBLHPVDIMVRY-UHFFFAOYSA-N	219.332	2.186	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)NC(C)C	660204110	GUMLDVXRDJVRKY-PHIMTYICSA-N	208.305	2.287	30	40	BEEB	
CC1(C)C[C@@H](N)C[C@H](Oc2cnccc2C#N)C1	694575568	HUFBKPPHHVGDEE-RYUDHWBXSA-N	245.326	2.238	30	40	BEEB	
O=C(NOC(=O)c1ccccc1)c1ccccc1	133431	NDUPKKOZUXENKU-UHFFFAOYSA-N	241.246	2.188	30	40	BEEB	
CCn1ccc(-c2ccccc2)c(C#N)c1=O	1401908	FUFKFSVXLFTGSP-UHFFFAOYSA-N	224.263	2.407	30	40	BEEB	
CC(C)OC(=O)[C@@H]1O[C@]1(C)c1ccccc1	1694417	AHOWSQVASCNCPZ-WCQYABFASA-N	220.268	2.252	30	40	BEEB	
CCN(CC)C1=CC(=O)c2ccccc2C1=O	1756519	YWEDSYCFWBEXBJ-UHFFFAOYSA-N	229.279	2.291	30	40	BEEB	
C=CCN(CC=C)C[C@H](O)COc1ccccc1	2638977	JRGMLYQFVCUDCG-AWEZNQCLSA-N	247.338	2.100	30	40	BEEB	
N#Cc1c(N2CCCC2=O)sc2c1CCC2	4159437	KYGJSKNZCOEPQZ-UHFFFAOYSA-N	232.308	2.235	30	40	BEEB	
O=C1ONC2(CCCC2)Nc2ccccc21	4551704	LEAZBUWSFFNASW-UHFFFAOYSA-N	218.256	2.044	30	40	BEEB	
C=CCOC(=O)c1cc(=O)c2ccccc2o1	8716855	OQHNKLNDEASRCB-UHFFFAOYSA-N	230.219	2.136	30	40	BEEB	
[N-]=[N+]=Nc1cc(N)c([N+](=O)[O-])cc1[N+](=O)[O-]	16951552	IQUGDXGMCQUXNC-UHFFFAOYSA-N	224.136	2.027	30	40	BEEB	
C#CCNC(=O)Cc1ccc2ccccc2c1	22761243	WQVITYZLLSBRNZ-UHFFFAOYSA-N	223.275	2.132	30	40	BEEB	
Cc1cc(N2CCOCC2)ccc1N[C@@H](C)C#N	27181422	GZZUKZOSKCQKKI-LBPRGKRZSA-N	245.326	2.156	30	40	BEEB	
COc1cc(C)ccc1/C=N\C(C)(C)CO	104094023	YETQYWKBZOGVEI-ZSOIEALJSA-N	221.300	2.193	30	40	BEEB	
N=C1N=C/C(=N/Nc2ccc([N+](=O)[O-])cc2)S1	111910535	LBRGMUFWZSYDTD-JNHWVTROSA-N	249.255	2.073	30	40	BEEB	
Cc1c(N)cc(C#N)n1Cc1ccccc1	225853788	VEJRFSDDZOFKAT-UHFFFAOYSA-N	211.268	2.299	30	40	BEEB	
C=CCCCN1C(=O)c2ccccc2C1=O	1585948	BYKYMPVVZNUAEX-UHFFFAOYSA-N	215.252	2.249	30	40	BEEB	
C=CCS(=O)(=O)c1ccc(Cl)cc1	1760504	JOPVDFFTJGSKBW-UHFFFAOYSA-N	216.689	2.300	30	40	BEEB	
Cc1nc2cc(F)ccc2cc1C(=O)OCC#N	10859490	FXLVHKAZZAQKQH-UHFFFAOYSA-N	244.225	2.363	30	40	BEEB	
N#Cc1c[nH]c2ccc(OC(F)F)cc2c1=O	19502572	DFBRRKBZVSCYEN-UHFFFAOYSA-N	236.177	2.001	30	40	BEEB	
CC(=O)c1cc(C#N)c(Br)cc1O	82305421	BFOQNYWRWSMYHS-UHFFFAOYSA-N	240.056	2.229	30	40	BEEB	
CC1(C)C(=O)[C@@]2(Br)CC[C@]1(C=O)C2	85398846	PEYSPLXOZCTTJN-NXEZZACHSA-N	245.116	2.098	30	40	BEEB	
Cc1nnc(SCCCC#N)c(C#N)c1C	97237228	QYYUBNKEJSTQQQ-UHFFFAOYSA-N	232.312	2.361	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@H](C=O)C(F)(F)C1	238109506	HRVYYOQPQLCSTP-MRVPVSSYSA-N	249.257	2.078	30	40	BEEB	
Cc1cc(C)nc(Nc2ccc(N)cc2C#N)n1	408712706	JUAKUCRGEFYUPY-UHFFFAOYSA-N	239.282	2.291	30	40	BEEB	
O=C1/C(=C/c2ccccc2)N2CCC1CC2	105106	RBGFDYWXBIXLSF-RAXLEYEMSA-N	213.280	2.322	30	40	BEEB	
C=CCN(CC=C)C(=O)c1cc(C2CC2)[nH]n1	36613838	ZOTUKVSJRIQSLV-UHFFFAOYSA-N	231.299	2.101	30	40	BEEB	
CC(C)CSCC(=O)NC1(C#N)CCCC1	40456870	OVCRGAATUCRLNI-UHFFFAOYSA-N	240.372	2.328	30	40	BEEB	
CC[C@](C)(NCC#N)c1nc(C)cs1	72863500	MFMIBRJOVYFRKB-JTQLQIEISA-N	209.318	2.190	30	40	BEEB	
Oc1ccc(/C=N\N=C\c2ccco2)c(O)c1	73106027	ISYYCVGFJSIOIJ-MFUUIURDSA-N	230.223	2.144	30	40	BEEB	
N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1NN	95532024	MPERFEDBCKVKFR-UWVGGRQHSA-N	240.266	2.103	30	40	BEEB	
C=CC[C@H](C)NC(=O)N[C@H](C)C1CCOCC1	97016000	ZSMBTAVDVHNWFM-WDEREUQCSA-N	240.347	2.065	30	40	BEEB	
COC(=O)c1ccc(C2(C#N)CC2)c(F)c1	260181275	NKAPGXKZYDZXLN-UHFFFAOYSA-N	219.215	2.167	30	40	BEEB	
COc1ccc(/C=C/C(=O)[C@@]2(C)CO2)cc1	163745	JZHPLWCDDUICIM-OQHXTRMZSA-N	218.252	2.066	30	40	BEEB	biogenic
CCOC(=O)c1[nH]c2c(c1C)/C(=N\O)CCC2	13301834	DBAQVUNNUYCRKK-ZROIWOOFSA-N	236.271	2.014	30	40	BEEB	
CC1(C)C(C(=O)N[C@@H]2CCC[C@@H]2C#N)C1(C)C	91491844	ZDDHPEKWWBKGFP-NXEZZACHSA-N	234.343	2.477	30	40	BEEB	
CC1=C(C)[C@]2(C)[C@](C)(C1=O)[C@@]1(C)O[C@@]12C	103900839	LNOMNTVPMSFBPH-YVECIDJPSA-N	206.285	2.479	30	40	BEEB	
CC(=O)c1cccc(N=c2cc[nH]cc2C#N)c1	685937822	UHMCZXQGFLKSPD-UHFFFAOYSA-N	237.262	2.321	30	40	BEEB	
Clc1ccc(N/N=C2\C[C@H]3C=CC[C@@H]23)nn1	20757214	HFJKBFWOQXIDER-YHXSJSOESA-N	234.690	2.494	30	40	BEEB	
CCOC(=O)C(C(=O)CC)=C1SCCS1	62716048	RURFZBLAAOVAJZ-UHFFFAOYSA-N	246.353	2.220	30	40	BEEB	
C=CCCC(=O)NC[C@](C)(O)c1cccs1	77181413	UPHDOOGHGXXDFE-LBPRGKRZSA-N	239.340	2.038	30	40	BEEB	
COC(=O)C#Cc1cc(Cl)ccc1C	95631749	VGSICSLDPWOHPJ-UHFFFAOYSA-N	208.644	2.173	30	40	BEEB	
Cc1ccc(NC2=CC(=O)C=CC2=O)c(C)c1	106867375	VHLAZFFYAJDNQZ-UHFFFAOYSA-N	227.263	2.307	30	40	BEEB	
CCCc1cc2c(cc1CC#N)OCO2	1696792	VNIXBILJLGJXBM-UHFFFAOYSA-N	203.241	2.434	30	40	BEEB	
COc1ccc(/C=C\C(=O)[C@H](C)CN(C)C)cc1	5662746	DPCBUFVPWPRVLC-MQGYJPLLSA-N	247.338	2.475	30	40	BEEB	
CC(C)c1ccc(C[C@H](C#N)CO)cc1	63064133	AMFWHJBJSYJJLM-GFCCVEGCSA-N	203.285	2.485	30	40	BEEB	
COc1ccc(OC)c([C@H]2C[C@@H]2C=O)c1	75422317	YGZWVHJXOOHHRO-SCZZXKLOSA-N	206.241	2.006	30	40	BEEB	
CCN(CC)c1ccc([N+](=O)[O-])cc1C#N	22124644	GAVZBXDJXCESPF-UHFFFAOYSA-N	219.244	2.313	30	40	BEEB	
CC(=O)C(C(C)=O)=C1Nc2cc(C)c(C)cc2O1	40545377	PPJWWDKOJOQINX-UHFFFAOYSA-N	245.278	2.497	30	40	BEEB	
C=CCCC(=O)N1CCC[C@@H](CCC(=O)O)C1	54400087	XVOIZKSCWHIIPQ-NSHDSACASA-N	239.315	2.056	30	40	BEEB	
O=C(O)/C(F)=C(\F)C(F)(F)C(F)(F)F	72265763	NZKAIQVCNVGSRE-OWOJBTEDSA-N	226.047	2.419	30	40	BEEB	
COC(=O)[C@](C)(C#N)Cc1ccccc1C	94993268	OPTDFZBHNZNIAO-ZDUSSCGKSA-N	217.268	2.240	30	40	BEEB	
CC[C@]1(C)Cc2c(sc(N)c2C#N)CO1	190109	MWAZOYNUQVFXDA-LLVKDONJSA-N	222.313	2.443	30	40	BEEB	
C=CCNC(=O)Nc1cn(C)c2ccccc12	5265636	BGRSGNIFIQXBHR-UHFFFAOYSA-N	229.283	2.486	30	40	BEEB	
CCO/C(C)=N\OC(=O)c1ccccc1	17021616	PNULUYNWZNQACM-XFXZXTDPSA-N	207.229	2.213	30	40	BEEB	
C=CCN1C(=O)COc2ccc(Cl)cc21	19992299	OKMYKJGRHLGVJR-UHFFFAOYSA-N	223.659	2.251	30	40	BEEB	
CN1C(C)(C)CC(OC[C@@H]2CO2)CC1(C)C	34263447	OHCHSGWRBYWCJD-LLVKDONJSA-N	227.348	2.053	30	40	BEEB	
N#Cc1ccc(CN2CCCSCC2)o1	97113631	DNBYNGYFRDVWIL-UHFFFAOYSA-N	222.313	2.090	30	40	BEEB	
Cn1ncnc1SCCCC(C)(C)C#N	97375575	IRRNDNIFJHWCFT-UHFFFAOYSA-N	224.333	2.237	30	40	BEEB	
COc1ccc([C@H](C)NC(=O)C2(C#N)CC2)cc1	126341629	VGUMQMXWHPIVJF-JTQLQIEISA-N	244.294	2.176	30	40	BEEB	
CC(C)(C)OC(=O)N1CCCC12CC(C=O)C2	261508008	OTOFLZYPQQYDNR-UHFFFAOYSA-N	239.315	2.365	30	40	BEEB	
O=[N+]([O-])c1cccnc1N/N=C/c1ccccc1	409104413	ZJXOMCLTKSKMCH-NTEUORMPSA-N	242.238	2.436	30	40	BEEB	
SCc1cc2c(cc1Cl)OCO2	4522202	KOOHFYKYGPVMIW-UHFFFAOYSA-N	202.662	2.499	30	40	BEEB	
Nc1cc2c(cc1N)-c1ccccc1/C2=N/O	22246412	XXYIXDPDLZLULD-SSZFMOIBSA-N	225.251	2.058	30	40	BEEB	
O=CCCC(=O)CCCCCCCC(=O)O	33822324	DRCRMCBLQUKXIB-UHFFFAOYSA-N	228.288	2.350	30	40	BEEB	
Cc1c(Cl)cccc1NC(=O)/C=N/O	38342199	IHHFOAAMOXRQLA-VZUCSPMQSA-N	212.636	2.047	30	40	BEEB	
C=C(C)CN1CCC[C@@H](Cc2nccn2C)C1	95427828	SGSVPYISZDNOOP-ZDUSSCGKSA-N	233.359	2.251	30	40	BEEB	
C=CCCC(=O)NC[C@@H](O)c1cc(C)oc1C	1565520073	CKFXXWXXJUDDQL-GFCCVEGCSA-N	237.299	2.012	30	40	BEEB	
CCOC(=O)[C@@H](C#N)c1cccc(C)c1	2530095	OZDOHNGJQMZVKU-NSHDSACASA-N	203.241	2.165	30	40	BEEB	
CC1=C/C(=N\NC(=S)NC2CCCC2)CC1	8523918	DRIWSWKPBPKPLJ-KAMYIIQDSA-N	237.372	2.489	30	40	BEEB	
COc1ccc(OC(F)(F)F)cc1/C=N/O	15442409	JUUIIBQGDYBQIC-WLRTZDKTSA-N	235.161	2.402	30	40	BEEB	
CC(=O)Nc1nc(C)c(C#N)c2ccccc12	22046324	SRNACQXBALMDDC-UHFFFAOYSA-N	225.251	2.373	30	40	BEEB	in-vitro
C#CCNC(=O)c1cc2cc(F)ccc2s1	32738168	YDAFNGTYTDCTGV-UHFFFAOYSA-N	233.267	2.403	30	40	BEEB	
C=C(C)[C@H]1CC[C@H](C)O[C@H]1CN1CCOCC1	33927952	MICUGXWKYVNMTG-MJBXVCDLSA-N	239.359	2.078	30	40	BEEB	
CN(C)[C@]12CCC[C@H](C1)C1=C(CCCC1=O)O2	68564695	FJFQCTYOTGXAJY-YGRLFVJLSA-N	235.327	2.472	30	40	BEEB	
Cc1cc(/C=N/O)cnc1N1CCCCC1	72222450	WOYNRGBATNPBFH-NTEUORMPSA-N	219.288	2.188	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@@H]3O[C@@]3(C)[C@H]21	100741158	MFXYIKGJSJSAJT-XTXFXJEVSA-N	246.306	2.228	30	40	BEEB	biogenic
C=CCNC1CCN(C(=O)OCC(C)C)CC1	119557262	ZOGWWGXZZYGHLN-UHFFFAOYSA-N	240.347	2.019	30	40	BEEB	
CCOC(=O)C[C@@H]1C[C@@]2(O[C@H]2C)C1(C)C	4974228	CCKJKTZDPPVNKB-SBMIAAHKSA-N	212.289	2.143	30	40	BEEB	
O=C(O)c1ccccc1/N=C\c1ccc[nH]1	8642468	JLWPWTUWPIVQLD-ZSOIEALJSA-N	214.224	2.464	30	40	BEEB	
CC[C@@H]1CN(Cc2ccccc2C#N)CCO1	35216062	DOJKLLMQYSHFIP-CQSZACIVSA-N	230.311	2.169	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H]2CO2)C1	71255357	YIKGDITZMFUCDL-ZJUUUORDSA-N	227.304	2.032	30	40	BEEB	
C=CCN[C@H]1CCN(Cc2ccccn2)C[C@@H]1C	97103764	DALGVJGGVHEDMY-ZFWWWQNUSA-N	245.370	2.068	30	40	BEEB	
N#Cc1ccc([C@@H]2CCc3cncn32)c(F)c1	115088862	USUZGMWDZDXMDG-ZDUSSCGKSA-N	227.242	2.429	30	40	BEEB	
COc1c(C)cc(CN(C)C(=O)CC#N)cc1C	258744963	SSYKKDDFPYCZIR-UHFFFAOYSA-N	246.310	2.184	30	40	BEEB	
Cc1cc(C=NO)c(C)n1-c1ccccn1	409243800	UNMLMKYIMQDWCZ-UHFFFAOYSA-N	215.256	2.297	30	40	BEEB	
COc1ccc(CCN/C(C)=C/C(C)=O)cc1	6652163	AKKNYOIIGABYCD-ZHACJKMWSA-N	233.311	2.320	30	40	BEEB	
CC[C@@H](C)[C@@H](C=O)NC(=O)OC(C)(C)C	11974806	YJAAJMSZVZJPOQ-RKDXNWHRSA-N	215.293	2.125	30	40	BEEB	
COc1cc2c(cc1OC)[C@@H](C)N(CC#N)CC2	20638653	ONTMVYMTDJPKMR-SNVBAGLBSA-N	246.310	2.146	30	40	BEEB	
C=C(C)C(=O)OC12C[C@H]3C[C@H](CC(O)(C3)C1)C2	34605692	OOIBFPKQHULHSQ-WHCAJBEMSA-N	236.311	2.189	30	40	BEEB	
C[C@H]1CN(C)[C@H](C)/C(=C/c2ccco2)C1=O	35447221	APPPFSHVPNUUPK-BYTJASKLSA-N	219.284	2.202	30	40	BEEB	
O/C(=N\c1ncn[nH]1)C1(c2ccccc2)CC1	57989109	VJADKASLVFLKNG-UHFFFAOYSA-N	228.255	2.125	30	40	BEEB	
N#CCN(CCc1cccc(F)c1)C1CC1	71905306	UHORTTHQPGLFBS-UHFFFAOYSA-N	218.275	2.356	30	40	BEEB	
N#Cc1ccc(SCC(=O)N2CCCC2)cc1	89781013	CYIKMYNFMFFZAE-UHFFFAOYSA-N	246.335	2.273	30	40	BEEB	
CCCCc1nn(C(C)C)c(N)c1C#N	225831114	XPQPUKBAVMZIFB-UHFFFAOYSA-N	206.293	2.260	30	40	BEEB	
CC[C@@]1(CCC(C)C)C(=O)N(O)C(=O)N=C1O	5923895	YEUMGUWIUSGGRU-NSHDSACASA-N	242.275	2.127	30	40	BEEB	in-vitro
C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@H](O)CC(=C)[C@@H]3C[C@@H]12	6519471	OVIILQQKQPCQTF-NLRWUALESA-N	248.322	2.211	30	40	BEEB	
C=CCN(CC=C)C(=O)Nc1cc(C)on1	12762535	AZWKCNPOKMMZGC-UHFFFAOYSA-N	221.260	2.189	30	40	BEEB	
C=CCc1cc(OC)c(OC)cc1OC	14822203	AUNAUZZQBAIQFJ-UHFFFAOYSA-N	208.257	2.441	30	40	BEEB	endogenous,in-man
N/C(=N\O)c1ccc(CN2CCCCCC2)cc1	19484500	FCZHDTVDEADJRK-UHFFFAOYSA-N	247.342	2.157	30	40	BEEB	
COc1cc(C#N)ccc1OC[C@H]1CCCO1	19507981	HFFFAWDOTQUHJB-LLVKDONJSA-N	233.267	2.125	30	40	BEEB	in-vitro
N/C(=N\O)c1ccc(-c2ccccc2)nc1Cl	40564738	YOLJFPBYHNISSM-UHFFFAOYSA-N	247.685	2.497	30	40	BEEB	
C=C(Br)CN1CCCC[C@@H]1[C@H](C)O	69738347	WFRBMWGCVNAFEP-VHSXEESVSA-N	248.164	2.130	30	40	BEEB	
C=CCn1c(C)nnc1SCCC(C)(C)O	72307085	LUUNGZZXFOGCLZ-UHFFFAOYSA-N	241.360	2.026	30	40	BEEB	
COc1ccc([C@H](C)OC[C@H]2CO2)c(OC)c1	95096325	MVTJOLJKASXLKU-ONGXEEELSA-N	238.283	2.180	30	40	BEEB	
CCOc1ccc(C#CC[C@H](C)O)cc1	95632093	SJUCSGVPVNIEBL-NSHDSACASA-N	204.269	2.208	30	40	BEEB	
C1C2C[C@H]3C(/C2=N/N=C2/C4C[C@H]5C2[C@@H]5C4)[C@@H]13	104105756	YIUDXEPKYDDLNI-PBNMDMJLSA-N	212.296	2.355	30	40	BEEB	
N#Cc1cc(N2CCCC2=O)ccc1Cl	199754473	WEUHDWQAPCDHFF-UHFFFAOYSA-N	220.659	2.338	30	40	BEEB	
C=CC[C@@H](CC)NC(=O)NCC(C)(C)OC	252481432	CLXKKQDAYGXNCK-SNVBAGLBSA-N	228.336	2.065	30	40	BEEB	
N#C[C@H]1CNC[C@@H]1c1ccccc1Cl	259673130	JXGRSWBBZMWJMA-WPRPVWTQSA-N	206.676	2.167	30	40	BEEB	
Cc1ccc(Nc2ccc(C#N)nn2)cc1	301847259	UTTDLCMGUAYOAV-UHFFFAOYSA-N	210.240	2.400	30	40	BEEB	
Nc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1	238270	GCOKISWTZSJNFR-UHFFFAOYSA-N	237.262	2.342	30	40	BEEB	
CC[C@@H](/N=C(\S)Nc1ccccc1)C(=O)O	8686911	RBMNONSSGXKLRI-SECBINFHSA-N	238.312	2.248	30	40	BEEB	
CC(C)C[C@@H](CO)NCc1ccc(C#N)cc1	40773906	BWYLMCMUEHEWLJ-AWEZNQCLSA-N	232.327	2.055	30	40	BEEB	
C/N=C(/NCc1sccc1C)N1CCCC1	75582791	JEVVGNWAHDHJJN-UHFFFAOYSA-N	237.372	2.228	30	40	BEEB	
C[C@H]1C[C@@H]1/N=C(/N)Nc1ccc(F)cc1F	75583765	PMQKRTQDHLDOHL-WKEGUHRASA-N	225.242	2.100	30	40	BEEB	
C=C(C)Cn1nc(C(C)(C)C)ccc1=O	79021245	OXHILESOLUUPML-UHFFFAOYSA-N	206.289	2.117	30	40	BEEB	
C=CC[C@@]1(O)CCN(Cc2ccccc2)C1	90735452	GFMCKJRBQJHKMJ-CQSZACIVSA-N	217.312	2.200	30	40	BEEB	
C[C@H](C#N)N1CCc2cc(F)ccc2C1	97371897	RAAFADZKVJWXIY-SECBINFHSA-N	204.248	2.096	30	40	BEEB	
O=CCC(=O)c1cccc(C(F)(F)F)c1	101837584	XSPHLTYDVJZYKE-UHFFFAOYSA-N	216.158	2.477	30	40	BEEB	
C=CC[C@H](CC)NC(=O)NCC(C)(C)OC	252481431	CLXKKQDAYGXNCK-JTQLQIEISA-N	228.336	2.065	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]2[C@H]1C#N	260413572	PSRUWZUGGVOBHB-KXUCPTDWSA-N	222.288	2.155	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC(C)(C)[C@H](C=O)C1	1535645532	IHMJMECHZIYCJK-JTQLQIEISA-N	241.331	2.469	30	40	BEEB	
N#CCS(=O)(=O)c1ccc2ccccc2c1	95382	SVBMTLDXBDCGBQ-UHFFFAOYSA-N	231.276	2.137	30	40	BEEB	
N#Cc1ccc(/C=C2\SC(=S)NC2=O)cc1	1042551	KQZYUFUWQRAWLE-UITAMQMPSA-N	246.316	2.047	30	40	BEEB	
C=CCOC[C@H]1CO[C@@H]([C@H]2CC=CCC2)O1	4743523	AOXFJTAWJREIAS-RWMBFGLXSA-N	224.300	2.287	30	40	BEEB	
CC(C)c1ccc(/C=N/N2CCOCC2)cc1	6633746	RILFJOSANDBCBK-RVDMUPIBSA-N	232.327	2.476	30	40	BEEB	
CC#CC#C/C=C1\C=C[C@]2(CCCCO2)O1	15274178	RNEORCMLRJNFGE-CZAWJFPGSA-N	214.264	2.380	30	40	BEEB	endogenous,in-man
CC(=O)/C(C(=O)c1cccc([N+](=O)[O-])c1)=C(/C)O	16136421	JCUJHFOZVNOFGO-YRNVUSSQSA-N	249.222	2.199	30	40	BEEB	
CC(C)NC(=O)Nc1ccc(C#N)cc1	20209464	IQEDZFAPVKNXPF-UHFFFAOYSA-N	203.245	2.088	30	40	BEEB	in-vitro
CC(C)[C@H](NC(=O)OC(C)(C)C)[C@]1(C)CO1	72207867	HRZNALAJDIZYJA-CABZTGNLSA-N	229.320	2.325	30	40	BEEB	
C=CCC[C@H](CC)NCc1ccnn1C	95420182	KXLYCYKGWIRJAM-NSHDSACASA-N	207.321	2.255	30	40	BEEB	
OCCCC#CCCCCCC#CCCCO	247759892	GRWJLZYQMPVIQD-UHFFFAOYSA-N	236.355	2.489	30	40	BEEB	
CC(C)(C)OC(=O)N1[C](CC=O)COC1(C)C	1560405194	JZMSTGRFBMZQJO-UHFFFAOYSA-N	242.295	2.111	30	40	BEEB	
CC[C@]1(CCC(C)C)C(=O)N(O)C(=O)N=C1O	5954817	YEUMGUWIUSGGRU-LLVKDONJSA-N	242.275	2.127	30	40	BEEB	in-vitro
N#CCc1nc(-c2cccc(Cl)c2)no1	45893645	VNXKDISWGRYGPV-UHFFFAOYSA-N	219.631	2.456	30	40	BEEB	
CCc1cc(C#N)c(OC)c([N+](=O)[O-])c1	57339549	LQYQOSOOJVIZEH-UHFFFAOYSA-N	206.201	2.037	30	40	BEEB	
C=CCSc1nnnn1Cc1cccs1	65521147	UXPHHLJTZFEKQD-UHFFFAOYSA-N	238.341	2.061	30	40	BEEB	
N#CC1(C(=O)NCc2ccccc2F)CCC1	83794962	JFJGPHDDFZFLET-UHFFFAOYSA-N	232.258	2.136	30	40	BEEB	
CC(C)(O)[C@@H]1CCCN1Cc1cccc(C#N)c1	89761625	FZRRTWUADJAAEY-AWEZNQCLSA-N	244.338	2.294	30	40	BEEB	
CC1(C)C(C(=O)N[C@@H]2CCC[C@H]2C#N)C1(C)C	91491846	ZDDHPEKWWBKGFP-VHSXEESVSA-N	234.343	2.477	30	40	BEEB	
C[C@H]1CCCN([C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)C1	100971145	YBSLOFQBKFKPCJ-FNGSPFDTSA-N	222.332	2.347	30	40	BEEB	
CC(C)C/C(O)=N/S(=O)(=O)c1ccccc1	1613248	FAYBSXAGJKBJMN-UHFFFAOYSA-N	241.312	2.378	30	40	BEEB	
CCOP(=O)(OCC)O[C@H](C)C#N	2033751	BKZAGOCAPNLJCU-SSDOTTSWSA-N	207.166	2.096	30	40	BEEB	
CC#CC#C/C=C1/C=C[C@@]2(CCCCO2)O1	5574963	RNEORCMLRJNFGE-YLHGKKIISA-N	214.264	2.380	30	40	BEEB	
C/C(=N/OCC(=O)NC(C)C)c1cccs1	5727245	KHIIBXADMLHVPM-LCYFTJDESA-N	240.328	2.013	30	40	BEEB	
C=CCc1cc(C=O)cc(OC)c1OCC#N	8469981	UUXIESIJFQCTCH-UHFFFAOYSA-N	231.251	2.139	30	40	BEEB	
CC(/C=C\c1cccc(C)c1)=N/NC(N)=S	17141564	BQFIXCOOHQGZJU-FSGUHFLXSA-N	233.340	2.217	30	40	BEEB	
C=CCNC(=O)[C@H](C)Sc1ccc(O)cc1	38078909	DXJLBBOHAUBYCP-VIFPVBQESA-N	237.324	2.175	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Sc1ccc(O)cc1	38078910	DXJLBBOHAUBYCP-SECBINFHSA-N	237.324	2.175	30	40	BEEB	
COc1cc(Br)c(OC)c(C#N)c1	57340009	PRNZEYOHRYERGU-UHFFFAOYSA-N	242.072	2.338	30	40	BEEB	
Cc1cc(N2CCCCC2)ncc1/C=N/O	72223489	HJSTZMGAFRQRRA-NTEUORMPSA-N	219.288	2.188	30	40	BEEB	
C=C(C)Cn1nc(C)c([C@H](C)C(=O)OC)c1C	92897169	RTTBZIFUOQNAQV-VIFPVBQESA-N	236.315	2.353	30	40	BEEB	
C#CCOc1ccccc1OC[C@@H]1CCOC1	96447941	YODMURDVBUEYPU-GFCCVEGCSA-N	232.279	2.114	30	40	BEEB	
C#CCC(C)(C)COC(=O)c1cscn1	97137027	VEECTRRWKLVJCT-UHFFFAOYSA-N	223.297	2.349	30	40	BEEB	
Cc1ccc(N/N=C2/C=NC(=N)S2)cc1	111910570	UPOWOJMRUUNHRB-HUEGNABJSA-N	218.285	2.473	30	40	BEEB	
N#CCCN(CCC#N)Cc1cc(C#N)cs1	152839715	UMSORXQHRFTSGQ-UHFFFAOYSA-N	244.323	2.249	30	40	BEEB	
C=CCOc1c(C=O)cc(F)cc1[N+](=O)[O-]	225271098	KLQKWTSNNGCBHG-UHFFFAOYSA-N	225.175	2.111	30	40	BEEB	
CCOP(=O)(OCC)O[C@H](C)C[C@@H]1CO1	1568638	DAGYWNCBDAUDOB-RKDXNWHRSA-N	238.220	2.362	30	40	BEEB	
CC(C)COc1ccc(C(N)=S)cc1C#N	36421398	FMHRQJJWJQGSDR-UHFFFAOYSA-N	234.324	2.227	30	40	BEEB	in-vitro
C[C@H](C#N)CNC(=O)Nc1ccc(F)cc1F	54157590	AGXIKPSIXJJIGF-SSDOTTSWSA-N	239.225	2.246	30	40	BEEB	
CN(N[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2)c1ccccc1	100988726	IVOVNBLLTFKAJN-XZHXUCCKSA-N	245.326	2.256	30	40	BEEB	
C[C@@H]1CCCN([C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)C1	257345309	YBSLOFQBKFKPCJ-VNOBPMTNSA-N	222.332	2.347	30	40	BEEB	
N#Cc1ccc(C(=O)CCC2OCCCO2)cc1	2581261	SCWUNZOODGSQCA-UHFFFAOYSA-N	245.278	2.284	30	40	BEEB	
C(=N/Nc1nc2ccccc2[nH]1)\c1ccc[nH]1	8725500	STEGWXSTPVOYNY-RIYZIHGNSA-N	225.255	2.337	30	40	BEEB	
CS[C@@H](C)C(=O)Nc1ccc(C#N)cc1	31673613	OUWOSLKTFXEVPQ-QMMMGPOBSA-N	220.297	2.248	30	40	BEEB	
O=CCc1c(F)c(F)c(F)c(F)c1F	43502317	GYKZSGBPECIBTN-UHFFFAOYSA-N	210.101	2.124	30	40	BEEB	
C=CCNC(=O)Nc1cccc(-n2cccn2)c1	48488861	OAJNMZFDFUIJDJ-UHFFFAOYSA-N	242.282	2.180	30	40	BEEB	
C=CCn1nnc2cc(Br)ccc21	72206787	QYTSZONEDGXPSX-UHFFFAOYSA-N	238.088	2.380	30	40	BEEB	
C=C(CN(C)C)C(=O)c1ccccc1C	73313260	XTHASYKSDATJRN-UHFFFAOYSA-N	203.285	2.296	30	40	BEEB	
N#Cc1cc(F)ccc1NCc1cc[nH]n1	82516475	WNKHACBFAXLEHO-UHFFFAOYSA-N	216.219	2.033	30	40	BEEB	
Cc1cc(SCCN(C)C)c(C#N)c(C)n1	95418994	OKJNGLQCMCJBAU-UHFFFAOYSA-N	235.356	2.224	30	40	BEEB	
CC[C@@](C)(O)C#Cc1ccc(OC)c(F)c1	95632203	GOOMMSDOZIESEJ-CYBMUJFWSA-N	222.259	2.347	30	40	BEEB	
CC(C)OC(=O)[C@H](C)/N=C/c1ccccc1	100006631	CIPXTHFLBCICPJ-LUHPIMIVSA-N	219.284	2.446	30	40	BEEB	
C=CCn1c(=N)sc2cc3c(cc21)OCO3	100968548	HWDSBZSOWGUTCG-UHFFFAOYSA-N	234.280	2.097	30	40	BEEB	
C=CCNC(=O)CCc1ccc(OC)c(C)c1	224762611	SXUDAAKXCRHAJX-UHFFFAOYSA-N	233.311	2.238	30	40	BEEB	
C#CCOc1ccc(/C=C/C(C)=O)cc1	685937625	LYAZATOQQNQYAB-SNAWJCMRSA-N	200.237	2.301	30	40	BEEB	
N#Cc1ccc(N2CCC[C@@H](CF)C2)nc1	711511564	ZEQDOCXKZYBSPG-JTQLQIEISA-N	219.263	2.139	30	40	BEEB	
O=S(=O)(N=Cc1ccccc1)c1ccccc1	1857775746	MPNRJEPBAYEQBY-UHFFFAOYSA-N	245.303	2.494	30	40	BEEB	
N#Cc1cnc2cc(F)cc(F)c2c1O	19518491	QOFRDVZHEZZMRG-UHFFFAOYSA-N	206.151	2.090	30	40	BEEB	in-vitro
CCNC(=S)N[C@H](C)c1ccc(C#N)cc1	41734990	KJZVPVUREJULOY-SECBINFHSA-N	233.340	2.103	30	40	BEEB	
C=CCCOCC(=O)Nc1ccccc1	57992236	HSQDWYORXFURJA-UHFFFAOYSA-N	205.257	2.218	30	40	BEEB	
CN(C(=S)NC1CC1)c1cccc(C#N)c1	63437723	HUABUOOVAIXKAX-UHFFFAOYSA-N	231.324	2.031	30	40	BEEB	
CSc1nc(Cl)c(/C=N/O)c(Cl)n1	67802498	QNDOJFRYZPCHJA-XNWCZRBMSA-N	238.099	2.313	30	40	BEEB	
CC#CCCNC(=O)Nc1ccccc1	95466983	CXBWPTJAYSEYTJ-UHFFFAOYSA-N	202.257	2.222	30	40	BEEB	
CCn1c(C#N)cc(N)c1N1CCC[C@@H](C)C1	225865610	JZDNTYJKPDCHHP-SNVBAGLBSA-N	232.331	2.198	30	40	BEEB	
CC(C)CSc1nc(N)sc1C#N	225890423	HQCYZQLEMHJQBJ-UHFFFAOYSA-N	213.331	2.345	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@]34O[C@@]4(C)CC[C@H]12	256603002	UVJYAKBJSGRTHA-MIBAYGRRSA-N	246.306	2.372	30	40	BEEB	biogenic,in-vitro
C#Cc1cc(Br)cc([N+](=O)[O-])c1	1536018350	FYKWUWACRGCEPX-UHFFFAOYSA-N	226.029	2.339	30	40	BEEB	
CCCCCCCCOCCOCCO	2584424	NDSYZZUVPRGESW-UHFFFAOYSA-N	218.337	2.372	30	40	BEEB	
COc1ccc(/C=C\C(C)=O)cc1OC	4958285	XUYBNDHXZMIALN-PLNGDYQASA-N	206.241	2.306	30	40	BEEB	
CC(=O)/C(=C/CC(C)C)C(=O)OC(C)C	16951873	MDFOXKRPNIQOTF-XFFZJAGNSA-N	212.289	2.500	30	40	BEEB	
C=CCN(CC=C)C(=O)COc1ccc(F)cc1	49535354	LKQROMJKIPJPRP-UHFFFAOYSA-N	249.285	2.405	30	40	BEEB	
COc1ccc(C)c2c1N(CC#N)CCC2	69024422	BATLRIWJZZBBOU-UHFFFAOYSA-N	216.284	2.280	30	40	BEEB	
COc1cc(CCC(=O)CC#N)cc(OC)c1	77011500	KPKKZOWRRVLKFS-UHFFFAOYSA-N	233.267	2.119	30	40	BEEB	
Cc1nn(C/C=C/c2ccccc2)c(N)c1C#N	84013785	XODQKUNWIUSMMV-VMPITWQZSA-N	238.294	2.359	30	40	BEEB	
CCCCCn1nc(C2CC2)c(C#N)c1N	225835910	FLVWTOLQZFRJNN-UHFFFAOYSA-N	218.304	2.405	30	40	BEEB	
C[C@]12CN(C(=O)OCc3ccccc3)CC[C@@H]1O2	252495668	OVJNUZHSLIGUBG-JSGCOSHPSA-N	247.294	2.186	30	40	BEEB	
COC(=O)CC[C@@H](C#N)c1ccccc1F	575440307	IASNKEMUKXCFER-VIFPVBQESA-N	221.231	2.386	30	40	BEEB	
C=CCCC(C)(C(=O)OCC)C(=O)OCC	1640829	FXXKYZMPONDNNT-UHFFFAOYSA-N	228.288	2.085	30	40	BEEB	
CC(C)=NNc1cnnc2ccc([N+](=O)[O-])cc12	5601639	KXGLYSCVSAHRQN-UHFFFAOYSA-N	245.242	2.346	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)C=CC(=O)C(=C)[C@H]3C[C@@H]12	5641299	LXMUZMFQJGRVFW-MDHDOXDCSA-N	244.290	2.196	30	40	BEEB	endogenous,in-man
N#Cc1ccnc(Oc2ccc3c(c2)OCO3)c1	12375189	JLPDYDAFCRLUNA-UHFFFAOYSA-N	240.218	2.474	30	40	BEEB	
NC(N)=NOCc1ccc(-c2ccccc2)cc1	31483665	YAFAWKGEYJVRGG-UHFFFAOYSA-N	241.294	2.059	30	40	BEEB	
C=C(C)[C@@H]1CC[C@H](C)O[C@H]1CN1CCOCC1	33319395	MICUGXWKYVNMTG-IHRRRGAJSA-N	239.359	2.078	30	40	BEEB	
CC(C)N/C(N)=N/CCc1ccc(Cl)cc1	52044244	AUZXUYPJBWEXNF-UHFFFAOYSA-N	239.750	2.195	30	40	BEEB	
C=CCOc1ccc(CNCCCN(C)C)cc1	57362369	QQFAIHHJHTZQJZ-UHFFFAOYSA-N	248.370	2.293	30	40	BEEB	
CC[C@]1(c2ccc(F)cc2)O[C@H]1C(=O)OC	59442548	YLJFJWKYWZFVDN-CMPLNLGQSA-N	224.231	2.003	30	40	BEEB	
CC(C)(C)OC(=O)N1CCCC[C@H]1[C@H]1CO1	72207784	FYZRNCWGRLEQQV-VHSXEESVSA-N	227.304	2.175	30	40	BEEB	
N#Cc1cccc2c1C1[C@H]3C4C5[C@@H]3C2[C@@H]5[C@@H]14	104286301	IXQLOWISEBXKDF-HLTUOOCMSA-N	205.260	2.491	30	40	BEEB	
CCOC(=O)c1cc(Cl)ccc1C#N	196168778	PLOBNQPHCJAZPJ-UHFFFAOYSA-N	209.632	2.388	30	40	BEEB	
O=[N+]([O-])c1cccc(/N=C2\CCCN2)c1	2638307	OLXHYDOCLOFYEL-UHFFFAOYSA-N	205.217	2.008	30	40	BEEB	
C=CCn1c(=S)[nH]c2ccccc2c1=N	4051557	WAYPABIBBRAZAD-UHFFFAOYSA-N	217.297	2.364	30	40	BEEB	
COc1cccc(/C=N/Nc2ccncc2)c1O	6490807	GKQUVQRJOSSGQD-OQLLNIDSSA-N	243.266	2.242	30	40	BEEB	
N#Cc1c(F)cccc1NC[C@@H]1CCCO1	35134925	DEDZYCJULAKUES-VIFPVBQESA-N	220.247	2.288	30	40	BEEB	
Cc1cc(C#N)cnc1N1CCCCC1	72221132	GCKVQSIQHAEFLC-UHFFFAOYSA-N	201.273	2.252	30	40	BEEB	
CC[C@](C)(C#N)OC(=O)c1occc1C	95997387	LXHMKGLBOBYGKB-LLVKDONJSA-N	207.229	2.437	30	40	BEEB	
COc1ccc(C(=O)[C@H](C)CC#N)s1	96190928	DARCAHYXPNVONS-SSDOTTSWSA-N	209.270	2.489	30	40	BEEB	
CN(CCCC#N)OCc1ccccc1	96483840	RAEZZUAHWQATCF-UHFFFAOYSA-N	204.273	2.354	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CCC(C)=O	238808753	AGIQIKMGJVLKMA-ZHZXCYKASA-N	248.322	2.500	30	40	BEEB	biogenic
O/N=C/c1cc(F)ccc1OC(F)F	521398988	JZRKCDCQDLHNCI-UUILKARUSA-N	205.135	2.235	30	40	BEEB	
CC(C)N1CCc2cc(N)sc2[C@H]1C#N	1772490884	NVZAEDFTTKLJIH-SECBINFHSA-N	221.329	2.161	30	40	BEEB	
Cc1ccccc1NC(=O)C1(C#N)CC1	28899325	DZIZMXFVYAMOOH-UHFFFAOYSA-N	200.241	2.237	30	40	BEEB	
CCCCN1C(=O)/C(=N\O)c2cccc(C)c21	46084795	JFJGMPADZYDEPJ-KAMYIIQDSA-N	232.283	2.320	30	40	BEEB	
C#C[C@@H](O)c1cccc(Br)c1	83052885	VLPLERWMKJHACA-SECBINFHSA-N	211.058	2.116	30	40	BEEB	
CCCCCCOCCOCCOC[C@@H]1CO1	5418142	ROILIHABOSVWCY-CYBMUJFWSA-N	246.347	2.015	30	40	BEEB	
Cc1cc(N/N=C/C(=O)O)nc2ccccc12	5516394	BKLBDXYSPYZHHR-NTUHNPAUSA-N	229.239	2.026	30	40	BEEB	
C=CCNC(=O)c1cc(=O)c2cc(C)ccc2o1	9451651	WTBSJGJFBURMKZ-UHFFFAOYSA-N	243.262	2.017	30	40	BEEB	
C/C(CC(C)(C)C1CCCCC1)=N\NC(N)N	19332081	LXVQUQYEVMAEOS-MHWRWJLKSA-N	240.395	2.150	30	40	BEEB	
N#Cc1ccccc1Cn1cc(Cl)cn1	38053464	RKBKUUHTGBVINU-UHFFFAOYSA-N	217.659	2.456	30	40	BEEB	
C[C@H]1C[C@@H]1C(=O)N(C)Cc1ccc(C#N)cc1	45250364	XXEIUNYPXFXIJL-GWCFXTLKSA-N	228.295	2.173	30	40	BEEB	
Cc1ccc(CC(=O)N(CC#N)C2CC2)s1	58341744	ZSNGTWUCAVJXSR-UHFFFAOYSA-N	234.324	2.114	30	40	BEEB	
CC/N=C(\N)N1CCSC2(CCCCC2)C1	97021791	ILDFJAZMKRGDCN-UHFFFAOYSA-N	241.404	2.073	30	40	BEEB	
N#Cc1ccc(C(F)(F)F)c(F)c1N	307498785	QBIYYSHFJXFYKJ-UHFFFAOYSA-N	204.126	2.298	30	40	BEEB	
CC1(C)OB(c2ccc3c(c2)N=CC3)OC1(C)C	334164107	PINXUWVMLPUDSR-UHFFFAOYSA-N	243.115	2.244	30	40	BEEB	
Cc1ccc(C#CCN2CCCCC2)cn1	13283733	DQTWVOSUHAMERO-UHFFFAOYSA-N	214.312	2.227	30	40	BEEB	
CCCC[C@H](CC)CC(=O)[C@H](C#N)C(=O)NC	76016972	ZIHGGMPIJINUGM-QWRGUYRKSA-N	238.331	2.048	30	40	BEEB	
N#Cc1ccccc1-c1nc(C(=O)O)cs1	83357218	RLVFHIFMADLLMO-UHFFFAOYSA-N	230.248	2.380	30	40	BEEB	
COc1ccc([C@H]2C[C@@H]2C=O)c(OC)c1	96530134	DLHYERQLMUTRAK-KCJUWKMLSA-N	206.241	2.006	30	40	BEEB	
N#Cc1c(F)ccc(C(F)(F)F)c1N	97442038	XHHLTDJFLRHWAC-UHFFFAOYSA-N	204.126	2.298	30	40	BEEB	
COc1ccc(/C(=C/N(C)C)C(C)=O)cc1OC	100301531	VKDIIYHXPBYZPL-FMIVXFBMSA-N	249.310	2.195	30	40	BEEB	
C[C@H](Cc1ccco1)N1CCC(C#N)CC1	575606321	IDGIXTMFCQSSOV-LLVKDONJSA-N	218.300	2.446	30	40	BEEB	
Cc1cc([N+](=O)[O-])cc(C)c1/N=C/N(C)C	17721888	KJIAUVGPUYMXOQ-KPKJPENVSA-N	221.260	2.433	30	40	BEEB	
C=CC[C@@H](C(=O)C(C)C)C(=O)C(C)(C)OC	22340733	SUUPOQTWKOBMPC-JTQLQIEISA-N	226.316	2.398	30	40	BEEB	
C#CCNC(=O)c1cc2c(s1)CC[C@H](C)C2	22760999	WXZWRKKZSHSRIF-VIFPVBQESA-N	233.336	2.236	30	40	BEEB	
CCOc1cc(C#N)c(C#N)c(F)c1OCC	45329527	QUKCZYZZKGEXNQ-UHFFFAOYSA-N	234.230	2.366	30	40	BEEB	
CNc1nc2ncc(Cl)cc2cc1C#N	71788993	AZMZNNLTDUUOIQ-UHFFFAOYSA-N	218.647	2.197	30	40	BEEB	
C=CCN1CC[C@H]2[C@@H]1CCN2c1cccc(C)n1	96184330	CBAHGPIDRMSOFJ-KBPBESRZSA-N	243.354	2.229	30	40	BEEB	
C[C@@H](Sc1ccccc1C#N)C(=O)N(C)C	98013244	HYNKJSAMZZLAAM-SECBINFHSA-N	234.324	2.127	30	40	BEEB	
C#CC[N+](C)(C)CC#Cc1ccc(C)cc1	3205187	PPXQUGYOZNPONP-UHFFFAOYSA-N	212.316	2.056	30	40	BEEB	
CCOC(=O)N(CC#N)c1ccc(C)cc1	3269769	NSQHSHSXONHQAC-UHFFFAOYSA-N	218.256	2.482	30	40	BEEB	
C=CCNC(=O)c1nc2ccccc2s1	4419045	MWGOHJSNHVPEKK-UHFFFAOYSA-N	218.281	2.212	30	40	BEEB	
O=C(O)Cc1ccc(/N=C\c2ccncc2)cc1	16034486	WKYJDUAGISFZET-YBEGLDIGSA-N	240.262	2.459	30	40	BEEB	
C[C@@H](C#N)Sc1nnc(-c2ccc[nH]2)o1	18366099	SDPZDHXYKUMJRT-LURJTMIESA-N	220.257	2.069	30	40	BEEB	
C#CCNC(=O)C1(c2cccc(Cl)c2)CC1	30555969	NAVDZUCLMPGCLH-UHFFFAOYSA-N	233.698	2.121	30	40	BEEB	
N#CCc1ccc(Br)cc1[N+](=O)[O-]	44713427	GEPDAFQIOVPKPV-UHFFFAOYSA-N	241.044	2.423	30	40	BEEB	in-vitro
N#CC1(NC(=O)C2CCCCCC2)CC1	71915502	STROWUFBQXIAEL-UHFFFAOYSA-N	206.289	2.129	30	40	BEEB	
COc1cccc([C@@H](C)OC[C@@H]2CO2)c1	95096352	MWAOVGNRNHOBJD-BXKDBHETSA-N	208.257	2.172	30	40	BEEB	
CC1=CC(=O)/C(=C/Nc2ccccc2F)C(=O)O1	102026506	YRELHRNVXXNQNI-CLFYSBASSA-N	247.225	2.151	30	40	BEEB	
C=C(Cl)COc1nn(C)c2ccc(N)cc12	225771000	ICVZJPMCCKBCFI-UHFFFAOYSA-N	237.690	2.287	30	40	BEEB	
N#C[C@H](C(=O)C1CC1)c1ccccc1[N+](=O)[O-]	536953723	PBFGMAIVKBPGAT-JTQLQIEISA-N	230.223	2.181	30	40	BEEB	
C[C@H](C#N)Sc1nnc(-c2ccco2)o1	4828465	MGQCIGFFBDWYFG-ZCFIWIBFSA-N	221.241	2.334	30	40	BEEB	
C=C(C)COc1cccc(C(=O)NC)c1	8570622	KZKGLZVOSCUYBM-UHFFFAOYSA-N	205.257	2.001	30	40	BEEB	
COc1ccc(/C=C2/C(=O)ON=C2C)cc1	17176008	BDRUBILCCDSZIW-YRNVUSSQSA-N	217.224	2.011	30	40	BEEB	
CC(C)(C)OC(=O)NC1CCC2(CC1)CO2	72338587	FSVLLSRKSDMUDC-UHFFFAOYSA-N	227.304	2.223	30	40	BEEB	
COC(=O)[C@@H]1O[C@@]1(C)c1ccc(F)c(Cl)c1	85657652	JQBVIZCXTWFLRQ-ONGXEEELSA-N	244.649	2.266	30	40	BEEB	
CC[C@H](OC1CCCCC1)C(=O)N[C@H](C)C#N	95414936	DDPMKYKSDSORQT-PWSUYJOCSA-N	238.331	2.143	30	40	BEEB	
Cc1cnc([C@H](C)NCCCC#N)s1	97085141	KCJJSOWFFWAGDS-VIFPVBQESA-N	209.318	2.406	30	40	BEEB	
CCCCCCCC(=O)OC[C@H]1CO1	97978714	CCNCFYINOYWDOK-SNVBAGLBSA-N	200.278	2.289	30	40	BEEB	in-vitro
COc1c(N)cc(C#N)n1Cc1ccc(F)cc1	225873296	NKMTUQSMUWKDDG-UHFFFAOYSA-N	245.257	2.138	30	40	BEEB	
O=C[C@@H](c1ccccc1)C1CCOCC1	257832905	HZFSHSBGYPJVKD-ZDUSSCGKSA-N	204.269	2.396	30	40	BEEB	
CC[C@]1(C(=O)OC)O[C@@H]1c1ccc(OC)cc1	507828	AFUHHWYCHGSWLV-YPMHNXCESA-N	236.267	2.088	30	40	BEEB	
C[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1	12979115	TUTRFKPUHOWANU-LLVKDONJSA-N	228.295	2.430	30	40	BEEB	
N#Cc1cc(Br)nc2[nH]ccc12	16678097	BOZYLNVZPZHGBQ-UHFFFAOYSA-N	222.045	2.197	30	40	BEEB	in-vitro
C[C@H]1/C(=C/c2ccco2)C(=O)[C@H](C)CN1C	19939636	APPPFSHVPNUUPK-FLHAYEKASA-N	219.284	2.202	30	40	BEEB	
C=CCN(CC=C)c1ccccc1CN	42783818	KJKXOWKNEPOJLN-UHFFFAOYSA-N	202.301	2.324	30	40	BEEB	
N#Cc1ccc(C(F)(F)F)nc1S	82670975	LYUHYNMEAAVQKK-UHFFFAOYSA-N	204.176	2.261	30	40	BEEB	in-vitro
CC(C)(C#N)NC(=O)/C=C/c1ccc(F)cc1	84139817	HXIOJIIVEMUQQW-VMPITWQZSA-N	232.258	2.257	30	40	BEEB	
CCCCCCCCS(=O)(=O)CCCO	98008415	UTGINSPXAUFVQF-UHFFFAOYSA-N	236.377	2.144	30	40	BEEB	
N#CC1(c2ccccn2)CCSCC1	953066868	JNZPHNABONALRL-UHFFFAOYSA-N	204.298	2.370	30	40	BEEB	
C=CCOc1ccc(C(=O)NCCCOC)cc1	8498963	RTAVEVLCBPSWSA-UHFFFAOYSA-N	249.310	2.018	30	40	BEEB	
Cc1ncc(CC#N)c2c1OC(C)(C)OC2	13208781	PKWJQUPIUAIORD-UHFFFAOYSA-N	218.256	2.101	30	40	BEEB	
C=CCN/C(C)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C	20610735	KCPGFMKOFUYKNY-GSDVPQDYSA-N	205.301	2.281	30	40	BEEB	biogenic
CN(C)CCNc1c(Cl)cccc1C#N	90998080	FXHDLKRAKDFACB-UHFFFAOYSA-N	223.707	2.185	30	40	BEEB	
CCN(C[C@H](C)C#N)C(=O)Nc1ccnc(C)c1	96489219	COOBHVLTLUTSPV-SNVBAGLBSA-N	246.314	2.404	30	40	BEEB	
Cc1cc(F)cc2c1N(CC#N)CCC2	98012550	GRONPIMEZTZSBV-UHFFFAOYSA-N	204.248	2.410	30	40	BEEB	
O=C(/C=C/NCc1ccco1)C(F)(F)F	100037506	XWOHWPQMGNIJMH-ONEGZZNKSA-N	219.162	2.014	30	40	BEEB	
OCC/N=C\c1ccc(Cl)c(Cl)c1	100525195	BLJGXQPGHLLDRO-SDQBBNPISA-N	218.083	2.405	30	40	BEEB	
C=C[C@H]1C[C@H]2C[C@@H]1[C@H]1[C@@H]3C[C@H]([C@H]4O[C@H]34)[C@H]21	103905548	BXWFCHBBMSSIQJ-OUIVAECSSA-N	202.297	2.478	30	40	BEEB	
C=CCOc1cc2c(nn1)CC[C@@H](C)C2	585654862	NIDBQVKSYJZTKI-SECBINFHSA-N	204.273	2.166	30	40	BEEB	
N#CCSc1nnc(-c2ccc(F)cc2)o1	4602305	XVANWDDBDUZWJD-UHFFFAOYSA-N	235.243	2.491	30	40	BEEB	
N#CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	6224603	QWRPQCCTOQXJNY-UHFFFAOYSA-N	239.618	2.100	30	40	BEEB	
CCc1ccc([C@]2(C)O[C@H]2C(=O)OC)cc1	59442522	WFHMMHPLSNLQBX-AAEUAGOBSA-N	220.268	2.036	30	40	BEEB	
CC(C)Oc1ccccc1C(=O)N[C@@H](C)C#N	78557401	OUGMAOPMOICHFC-JTQLQIEISA-N	232.283	2.116	30	40	BEEB	
COc1ccccc1C(=O)C1(C#N)CCOCC1	85395824	UWIACZORNDGSJM-UHFFFAOYSA-N	245.278	2.198	30	40	BEEB	
Clc1ccc(N/N=C2/C[C@H]3C=CC[C@H]23)nn1	97991488	HFJKBFWOQXIDER-YGMOZMRHSA-N	234.690	2.494	30	40	BEEB	
N#CC1(C#N)[C@H]2C=C[C@@H](CCC2)C1(C#N)C#N	100436490	FTIFOBUCPBKQCD-GHMZBOCLSA-N	222.251	2.040	30	40	BEEB	
CC(C)(C)C[C@@H](N)B1OC(C)(C)C(C)(C)O1	203628023	ABUPCWOSDCJGAZ-SECBINFHSA-N	227.157	2.381	30	40	BEEB	
COc1nccnc1N/N=C/c1cccc(F)c1	4595750	RYQYFJNXMYZISW-LZYBPNLTSA-N	246.245	2.070	30	40	BEEB	
CC[C@]1(C)NC(=O)N(/N=C/[C@H]2CC=CCC2)C1=O	8073089	SGYQOLMPZPLFFC-SJRRITSVSA-N	249.314	2.049	30	40	BEEB	
C=CCN(C)Cc1ccc(OC)c(OC)c1	48343691	IYOFMUVHZOJOAB-UHFFFAOYSA-N	221.300	2.322	30	40	BEEB	
C=C[C@H]1OC[C@@]2(CO)[C@H](C)C=C(C)[C@@H]1[C@H]2C	518981	IWUQDBGHUILOGW-KSTCHIGDSA-N	222.328	2.398	30	40	BEEB	
CC1(C)Cc2ccccc2C2=C/C(=N/O)C(=O)N21	5903035	IQFCSHPBEJQICF-PTNGSMBKSA-N	242.278	2.035	30	40	BEEB	
CC(C)(C)c1ccc(/C=N\NC(N)=S)cc1	33340197	SRQGJJRAGYCRNU-ZSOIEALJSA-N	235.356	2.151	30	40	BEEB	
N#Cc1ccccc1COC1CCOCC1	40992953	NWFITUPIGCYEKJ-UHFFFAOYSA-N	217.268	2.254	30	40	BEEB	in-vitro
COC(=O)[C@H]1O[C@@]1(C)c1cc(C)ccc1C	59442356	GJQNNRMMLVFUHC-YPMHNXCESA-N	220.268	2.090	30	40	BEEB	
N#CCCn1cc(/C=N/O)c(-c2ccccc2)n1	97539849	OHYOOSKAUKKIGT-OQLLNIDSSA-N	240.266	2.272	30	40	BEEB	
C=CCNC(=O)c1ccc2c(c1)nc(Cl)n2C	222539556	MIYGTKZGBRHNTJ-UHFFFAOYSA-N	249.701	2.143	30	40	BEEB	
C=CCN1C(=O)S/C(=C\c2ccc[nH]2)C1=O	409140445	DRGMEXZJISNVIV-CLFYSBASSA-N	234.280	2.237	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)[C@]34O[C@@H]4[C@@H]12	1857795303	YIQKVCDNUFDAHB-WSSAMGNPSA-N	248.322	2.452	30	40	BEEB	
NC(=O)c1cccc(/N=C/c2cccc(O)c2)c1	356273	SGSPFZVATSSJKF-CXUHLZMHSA-N	240.262	2.242	30	40	BEEB	
CNC(=S)N(CCC#N)C1CCCCC1	16189308	LQUHANKCTWAOQM-UHFFFAOYSA-N	225.361	2.039	30	40	BEEB	
C=CCNC(=O)Nc1cc(F)ccc1C	40525993	LQQQMZTUIJXLKO-UHFFFAOYSA-N	208.236	2.442	30	40	BEEB	
CO[C@@H](C)C(=O)N(CCC#N)c1ccc(C)cc1	69517311	RNDKIHPIAJKQFH-LBPRGKRZSA-N	246.310	2.277	30	40	BEEB	
CC(=O)/C(=C/N(C)C)c1cc(F)cc(F)c1	72233375	STPXIDMEDDXPCJ-GHXNOFRVSA-N	225.238	2.456	30	40	BEEB	
CC(C)(C)c1ccc(C[C@H](C#N)C(N)=O)cc1	95348003	WMBDJNJOEHSCPN-LLVKDONJSA-N	230.311	2.152	30	40	BEEB	in-vitro
C=C(C)Cn1ncnc1-c1cccc(C#N)c1	96455730	DENWPEUHFVPOBY-UHFFFAOYSA-N	224.267	2.393	30	40	BEEB	
N#Cc1c(Cc2ccc(Cl)cc2)noc1N	225849472	KNHXVCAJZZQESE-UHFFFAOYSA-N	233.658	2.373	30	40	BEEB	
C=CCNC(=O)[C@H](C)Nc1cccc(CC)c1	20315688	LZLKWONHGPWXRN-NSHDSACASA-N	232.327	2.352	30	40	BEEB	
CCCNC(=O)c1ccccc1SCC#N	22834672	HEFIDNIPXSUIGL-UHFFFAOYSA-N	234.324	2.442	30	40	BEEB	
C[C@H]1CO[C@H](C)CN1Cc1cc(C#N)ccc1F	27647155	FYKRSLAGOGRQME-WDEREUQCSA-N	248.301	2.307	30	40	BEEB	
N#CC1CCN(C(=O)c2cccs2)CC1	32013643	OHVXWSZONGAYLQ-UHFFFAOYSA-N	220.297	2.124	30	40	BEEB	
CC1CCN(c2ccc(N)cc2C#N)CC1	41020115	SUEOGKCOUYBVAW-UHFFFAOYSA-N	215.300	2.377	30	40	BEEB	
Cc1ccc(CCn2cnc(C#N)c2C#N)cc1	97050373	QQQIGIRPBVDZLA-UHFFFAOYSA-N	236.278	2.178	30	40	BEEB	
C=C1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	105113601	OVIILQQKQPCQTF-KMCWBVRRSA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
CCOC(=O)c1c(C)oc(-n2cccc2)c1C#N	151726	BDLUBFJXCZUTCP-UHFFFAOYSA-N	244.250	2.427	30	40	BEEB	
C#CCNC(=O)c1cc2ccccc2s1	13022638	OYDBXBSPBDNFAU-UHFFFAOYSA-N	215.277	2.264	30	40	BEEB	
CC(C)CNC(=O)Nc1ccc(C#N)cc1	32779390	CPKQECKVBQJFQF-UHFFFAOYSA-N	217.272	2.336	30	40	BEEB	
CCCCCCCC(=O)N[C@H]1CCSC1=O	72106509	HUVNJHDSZQVSJY-JTQLQIEISA-N	243.372	2.495	30	40	BEEB	
CCn1nc(CCC=O)c2ccccc21	84243172	LGUHVEKJLYRYJX-UHFFFAOYSA-N	202.257	2.188	30	40	BEEB	in-vitro
N#Cc1ccc([N+](=O)[O-])c(Br)c1	95635126	RNDBDEZITHKFEU-UHFFFAOYSA-N	227.017	2.229	30	40	BEEB	in-vitro
CCC(=O)[C@H](C)Sc1cc(C#N)ccn1	95953012	OULDYUAWIYEJJR-QMMMGPOBSA-N	220.297	2.413	30	40	BEEB	
C#C[C@@H](C)OC(=O)c1ccnc(SCC)c1	97113059	YHIQSJIJVFGPIN-SECBINFHSA-N	235.308	2.372	30	40	BEEB	
C#C[C@H](C)OC(=O)c1nccc2ccccc12	98015899	IWOFWOSJFPBYGL-JTQLQIEISA-N	225.247	2.413	30	40	BEEB	
CCCCCCCNCc1cnc(N)nc1	103596098	MSVXOZHERMILTB-UHFFFAOYSA-N	222.336	2.119	30	40	BEEB	
C=C[C@@H](C)OC(=O)c1cnn(C(C)(C)C)c1	187617495	WRMCDTOJEBEMQX-SECBINFHSA-N	222.288	2.369	30	40	BEEB	
CCc1ncc(B2OC(C)(C)C(C)(C)O2)s1	198091686	XJBHSYKRMFMTBH-UHFFFAOYSA-N	239.149	2.005	30	40	BEEB	
N#Cc1cccc(OCC(=O)c2ccc[nH]2)c1	7984182	YYSATWPPGVJVJM-UHFFFAOYSA-N	226.235	2.148	30	40	BEEB	
CSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1	15923500	VDPMRMLCAJPWSP-UHFFFAOYSA-N	249.320	2.092	30	40	BEEB	
C#CCOC(=O)c1cc(Cl)cc2nc[nH]c12	73633949	IKTONGZQTQPCJH-UHFFFAOYSA-N	234.642	2.006	30	40	BEEB	
CCc1c(C#N)c(Cl)nc2c1COCC2	96511117	WNDJOSNJVLBJKC-UHFFFAOYSA-N	222.675	2.242	30	40	BEEB	
C=CCSCCC(=O)N1CCCCC1	97081155	IAJIJJODFSHXCK-UHFFFAOYSA-N	213.346	2.308	30	40	BEEB	
C=CCN(CC=C)[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2	100986954	AVOUBLQEFNBENC-XQUQRUNVSA-N	220.316	2.289	30	40	BEEB	
C[C@H](C1CC1)n1ncc(C#N)c1Br	256052014	LNRVLIYSXKRQLU-ZCFIWIBFSA-N	240.104	2.488	30	40	BEEB	
Cc1cccc(-n2nc(C)c(C#N)c2N)c1C	604941612	YMIVAHHXBWINDW-UHFFFAOYSA-N	226.283	2.251	30	40	BEEB	
N#CC1CCN(C(=O)c2ccccc2F)CC1	32016171	FQXJMEYCIKENOT-UHFFFAOYSA-N	232.258	2.201	30	40	BEEB	
CCCNC(=O)Nc1ccc(CC#N)cc1	48777588	PAEAPBQJPQRHNL-UHFFFAOYSA-N	217.272	2.284	30	40	BEEB	
N#Cc1ccc(N[C@H]2CCC[C@H]2C(=O)O)cc1	84020465	PXCUWMPJAMCYFL-NEPJUHHUSA-N	230.267	2.223	30	40	BEEB	
Nc1ccc(/C(=N\O)c2ccccc2)cc1	104255517	RDWLPUINBYVQAE-SQFISAMPSA-N	212.252	2.495	30	40	BEEB	
C[C@H]1NOC(=O)[C@H]1/N=N\c1ccccc1Cl	104288009	CLSANRCUPZHXGH-MVKFKNQPSA-N	239.662	2.242	30	40	BEEB	
C=CCCN1CC(Cn2cc(Cl)cn2)C1	1849465192	OCTIHHMBRBTIIE-UHFFFAOYSA-N	225.723	2.044	30	40	BEEB	
N#Cc1ccc(COC(=O)c2cccnc2)cc1	6472692	ZIMXJYSYIRLEOH-UHFFFAOYSA-N	238.246	2.310	30	40	BEEB	
C/C(=N\Nc1ccccn1)c1ccccn1	12410299	JBCMRVYKGCNKAD-XNTDXEJSSA-N	212.256	2.313	30	40	BEEB	
Cc1csc(N/N=C\c2ccncc2)n1	31772086	VUFRXTQMLBVXSC-SDQBBNPISA-N	218.285	2.293	30	40	BEEB	
N#CCOc1cc(F)cc(Br)c1	84192571	PKGDVOKJVYVDKF-UHFFFAOYSA-N	230.036	2.491	30	40	BEEB	
C=CCC[C@H](C)NCC1CCN(C)CC1	97375064	HAUJKUFGUNCKTI-LBPRGKRZSA-N	210.365	2.273	30	40	BEEB	
CC(=O)/C(Cl)=N\Nc1ccccc1[N+](=O)[O-]	104499267	SZYNHIKATJKXKZ-FMIVXFBMSA-N	241.634	2.148	30	40	BEEB	
C[C@@H](C#N)OCC(F)(F)[C@@H](F)C(F)(F)F	1083811117	YLMPLZJTTZDVPU-CRCLSJGQSA-N	235.127	2.451	30	40	BEEB	
Cc1ccccc1NC(=O)CSCC#N	1910731	JPMYEEJJTZSEGH-UHFFFAOYSA-N	220.297	2.190	30	40	BEEB	
CC1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1	5614512	ACQHBFJDWYDVTR-SRLDTDKHSA-N	222.332	2.347	30	40	BEEB	
C#CCOc1ccc(-n2cccc2C=O)cc1	8702364	UMABULYTSJJGLG-UHFFFAOYSA-N	225.247	2.302	30	40	BEEB	
N#Cc1ccc(C(=O)OCc2ccccn2)cc1	16702619	MLANVDORQHQDRC-UHFFFAOYSA-N	238.246	2.310	30	40	BEEB	
CN(Cc1ccco1)C(=O)c1cccc(C#N)c1	21902891	URMYRVKIIPDAAV-UHFFFAOYSA-N	240.262	2.423	30	40	BEEB	
C#Cc1cccc(NC(=O)c2ccncc2)c1	22408933	SLDXHRYLOFKCIG-UHFFFAOYSA-N	222.247	2.315	30	40	BEEB	
N#Cc1cccnc1NCCOc1ccccc1	41281741	KIIQGJGPOZNNOR-UHFFFAOYSA-N	239.278	2.444	30	40	BEEB	
CCc1c(C)sc2[nH]c(=O)c(C#N)c(O)c12	57315547	LEZHNBAPBXEYHW-UHFFFAOYSA-N	234.280	2.038	30	40	BEEB	
COC(=O)c1ccc(OCC#N)c(Cl)c1	57651160	MSJPFNWPDAMVOC-UHFFFAOYSA-N	225.631	2.029	30	40	BEEB	
C#Cc1c(F)c(C#C)c(F)c(C#C)c1F	90628049	OTIALQMJQYITHL-UHFFFAOYSA-N	204.150	2.048	30	40	BEEB	
CC(C)N/C(N)=N/CC1(C)Cc2ccccc2C1	93887458	VAZMYDUSONDOMA-UHFFFAOYSA-N	245.370	2.104	30	40	BEEB	
COc1ccc([C@@H](C)OC[C@H]2CO2)c(OC)c1	95096326	MVTJOLJKASXLKU-KOLCDFICSA-N	238.283	2.180	30	40	BEEB	
CN(C)/C=N/c1cc(Br)ccn1	98175386	GFNQFOFMVJDXBQ-IZZDOVSWSA-N	228.093	2.066	30	40	BEEB	in-vitro
CC(=O)/C(C(=O)c1ccccc1[N+](=O)[O-])=C(/C)O	100988216	ALSJYPITBGYBJZ-YRNVUSSQSA-N	249.222	2.199	30	40	BEEB	
COc1ccc(-n2cccc2C#N)c([N+](=O)[O-])c1	159989270	OAIVMKSDRLAEMI-UHFFFAOYSA-N	243.222	2.266	30	40	BEEB	
OCc1cccc(/N=C/c2cccc(O)c2O)c1	64972	XDZZHGRJBRYIQW-OVCLIPMQSA-N	243.262	2.341	30	40	BEEB	
N#CC1(C#N)[C@H]2C=C[C@H]([C@@H]3CCC=C32)C1(C#N)C#N	1664464	NMDYXEJUQZVVHX-FRRDWIJNSA-N	246.273	2.206	30	40	BEEB	
O/N=C(/N/N=C/c1ccccc1)c1ccccc1	1704258	HLMFBJYRHDIWFZ-RVDMUPIBSA-N	239.278	2.446	30	40	BEEB	
COc1cc(/C(Cl)=N/O)cc(OC)c1OC	13367372	SJDHUOLOOCBDHF-BENRWUELSA-N	245.662	2.087	30	40	BEEB	
Cc1cc(N2CCOCC2)ccc1N[C@H](C)C#N	27181418	GZZUKZOSKCQKKI-GFCCVEGCSA-N	245.326	2.156	30	40	BEEB	
N#CC1CCN(C(=O)c2ccccc2)CC1	32012937	CLWXQKZBRBRSOE-UHFFFAOYSA-N	214.268	2.062	30	40	BEEB	
CO/N=C(\C)c1ccc(NC(=O)NC2CC2)cc1	47951530	PZVJAVIXDUWGHO-CXUHLZMHSA-N	247.298	2.341	30	40	BEEB	
Cc1ccccc1C1(CN/C(N)=N/C2CC2)CC1	66246760	ZPBODTCKXDJANO-UHFFFAOYSA-N	243.354	2.093	30	40	BEEB	
C[C@@H](CO)Sc1cccc(F)c1C#N	78676721	DHGPWZZLQBLHPI-ZETCQYMHSA-N	211.261	2.170	30	40	BEEB	
CN(C)CC#Cc1ccc(F)c(Cl)c1	95632870	OOBWXAXDDYCZQY-UHFFFAOYSA-N	211.667	2.392	30	40	BEEB	
C=C[C@@H](C)NC(=O)NC1Cc2ccccc2C1	97140325	WGYSZZIVWWEFTF-SNVBAGLBSA-N	230.311	2.028	30	40	BEEB	
CC(C)(C)c1cc(C#N)c(O)c([N+](=O)[O-])c1	141074582	DGANIIOMQVHFAC-UHFFFAOYSA-N	220.228	2.470	30	40	BEEB	
CCCNc1nn(-c2ccc(C)cc2)nc1C#N	256047432	MLUKDHUIWKQPIM-UHFFFAOYSA-N	241.298	2.269	30	40	BEEB	
N#C[C@@H]1CNC[C@H]1c1ccc(Cl)cc1	259835536	XVELRIRIOAPYDD-KOLCDFICSA-N	206.676	2.167	30	40	BEEB	
C=CCN1C(=O)N/C(=C/c2ccc(C)s2)C1=O	409136566	RTVMDHSPNYWKAL-JXMROGBWSA-N	248.307	2.135	30	40	BEEB	
C=C(C)CNC(=S)Nc1cc(C)ccn1	1512990	ILRJKNXXUQMXQV-UHFFFAOYSA-N	221.329	2.253	30	40	BEEB	
C=CCc1ccc2c(C)cc[n+](C)c2c1O	1686148	QPBHGMYHLUNOSG-UHFFFAOYSA-O	214.288	2.407	30	40	BEEB	
CS/C(S)=N/N=C(/C)c1ccc[nH]1	5503074	CFBDUNSNXPXLAT-POHAHGRESA-N	213.331	2.388	30	40	BEEB	
CC(C)=CCC/C(C)=C/C=N\NC(N)=S	17381088	OVUJOZUSCSTKGA-SAJCGKLUSA-N	225.361	2.498	30	40	BEEB	
N#CCNC(=O)c1cc2ccccc2s1	39294132	XTQQVUCUFADFPP-UHFFFAOYSA-N	216.265	2.155	30	40	BEEB	
CS[C@@H](C)C(=O)Nc1sccc1C#N	40093016	KNALWCWGINAQLF-LURJTMIESA-N	226.326	2.310	30	40	BEEB	
Cc1ccccc1C/N=C(\N)NCC(C)C	52042240	YPTMLVUKQIAPPW-UHFFFAOYSA-N	219.332	2.055	30	40	BEEB	
CCO/C=C\c1nc(SC)ncc1C#N	66327931	ZAWXXAOJHIUSGF-PLNGDYQASA-N	221.285	2.077	30	40	BEEB	
C=C(C)CCOC(=O)c1c(C)noc1C	78949201	CBOUIVUYOGFDAI-UHFFFAOYSA-N	209.245	2.414	30	40	BEEB	
COc1cc(OC)cc([C@@H]2C[C@H]2C=O)c1	96530127	SMGJOWIFIMFXRK-CABZTGNLSA-N	206.241	2.006	30	40	BEEB	
CC(=O)O[C@H]1C(=O)C=C[C@H]2CC(C)=CC[C@@]21C	104260223	UILRYHFRCSUHAV-UBHSHLNASA-N	234.295	2.420	30	40	BEEB	
CC1(C)CC(=O)C(CCC#N)(CCC#N)CO1	2278748	JXGSJDRBMKSXKD-UHFFFAOYSA-N	234.299	2.348	30	40	BEEB	
Oc1ccccc1/C=N/Nc1ccc(Cl)nn1	4192883	NDNNYDRNWPISJA-NTUHNPAUSA-N	248.673	2.282	30	40	BEEB	
CC1(C[C@@H]2[C@H](CC#N)C2(C)C)OCCO1	4480799	GZLMNNOSVJLTCB-VHSXEESVSA-N	209.289	2.325	30	40	BEEB	
CC(C)(C)c1ccc(/C=N/NC(N)=S)cc1	5459287	SRQGJJRAGYCRNU-RIYZIHGNSA-N	235.356	2.151	30	40	BEEB	
CC(C)C(=O)[C@H](C#N)c1nc2ccccc2[nH]1	8746672	RCMSBVGERUSHFV-VIFPVBQESA-N	227.267	2.395	30	40	BEEB	
C[C@H]1CN(Cc2ccc(C#N)cc2F)[C@@H](C)CO1	27647182	YBLQRKRUMLXLKN-QWRGUYRKSA-N	248.301	2.307	30	40	BEEB	
O=CCCCC(=O)OCc1ccccc1	32157256	LOGJGIGNTMIGTB-UHFFFAOYSA-N	206.241	2.099	30	40	BEEB	
C[C@@H](C#N)CNC(=O)/C=C/c1ccc(F)cc1	71893490	FRKTZRQEUISPFD-QBBOHKLWSA-N	232.258	2.115	30	40	BEEB	
COc1cccc(C#CCOC(=O)[C@@H]2C[C@H]2C)c1	72295172	FLYJRNQUUMQLKO-BXUZGUMPSA-N	244.290	2.246	30	40	BEEB	
C=CCC[C@@H]1CC(=O)N1C(=O)OC(C)(C)C	72481915	CJYHNFUBVXDEOT-SECBINFHSA-N	225.288	2.489	30	40	BEEB	
COC(=O)[C@@]1(C)O[C@@]1(C)c1ccccc1C	85657958	URWWIZGZESGJFM-QWHCGFSZSA-N	220.268	2.172	30	40	BEEB	
C=C(C)CSCC(=O)NC1CCCC1	89914066	HFLRJBVMUFSSRR-UHFFFAOYSA-N	213.346	2.355	30	40	BEEB	
C#C[C@H](C)OC(=O)c1ccccc1OCC	96442476	DJKPIRQWROGXKF-JTQLQIEISA-N	218.252	2.264	30	40	BEEB	
C=C(C)CCOC(=O)c1cccc(C(=O)NC)c1	96442861	YURPLNFKHRYRKB-UHFFFAOYSA-N	247.294	2.169	30	40	BEEB	
CC(C)(C)OC(=O)NC[C@@H](C=O)CC1CC1	98095874	VQIBLZZFDRFZPS-JTQLQIEISA-N	227.304	2.126	30	40	BEEB	
N#C[C@H]1CNC[C@H]1c1ccc(Cl)s1	409424339	YQHXCYUTWVLZFZ-NKWVEPMBSA-N	212.705	2.228	30	40	BEEB	
C(=N\n1cnnc1)\c1cccc2ccccc12	229044	QYIONCSOLVIVGC-PXNMLYILSA-N	222.251	2.314	30	40	BEEB	
NC(=O)c1ccc(/N=C/c2ccccc2O)cc1	292961	GNKVPTAJJQWPFD-CXUHLZMHSA-N	240.262	2.242	30	40	BEEB	
C=C[C@@H]1OC[C@]2(CO)[C@@H](C)[C@H]1C(C)=C[C@H]2C	439604	IWUQDBGHUILOGW-HTOAHKCRSA-N	222.328	2.398	30	40	BEEB	biogenic
COC(=O)[C@H]1C(C)=CC(=O)C[C@@H]1CC(C)C	4763104	FQHIARPBUGGJPJ-JQWIXIFHSA-N	224.300	2.357	30	40	BEEB	
C#CCNC(=O)c1oc2ccccc2c1C	84068138	LJANHLVVOGLBOE-UHFFFAOYSA-N	213.236	2.104	30	40	BEEB	
CC[C@@H](C#N)OC(=O)Cc1ccc(OC)cc1	95964549	JLLVLZNYXDNDLQ-NSHDSACASA-N	233.267	2.083	30	40	BEEB	
CC#CCNC(C)(C)c1nc(C)cs1	96443392	YYIGJLWXVCNJNX-UHFFFAOYSA-N	208.330	2.300	30	40	BEEB	
C=C[C@H]1C[C@@H]2C[C@@H]1[C@H]1[C@@H]3C[C@H]([C@H]4O[C@H]34)[C@H]21	103905539	BXWFCHBBMSSIQJ-PXCNDSFXSA-N	202.297	2.478	30	40	BEEB	
N#Cc1ccnc(OCC2CC=CC2)c1	585654678	KNOWLLZTPWXDFC-UHFFFAOYSA-N	200.241	2.298	30	40	BEEB	
CCOc1c(C#N)c(C#N)c2nc(C)cc(C)n12	268690	NWYYWJWDBAJZCN-UHFFFAOYSA-N	240.266	2.093	30	40	BEEB	
Fc1c(F)c(F)c([C@@H]2CO2)c(F)c1F	2572595	ZUZPTXICNGFRDG-REOHCLBHSA-N	210.101	2.453	30	40	BEEB	
C=CC/N=C1\N/C(=N\CC=C)c2ccccc21	32693846	APAJDKWHHUELQV-UHFFFAOYSA-N	225.295	2.155	30	40	BEEB	
C[C@@H](Oc1ccccc1)C(=O)/C=C\N(C)C	34805676	LBVHCCRCTWKYHH-DWOQACPDSA-N	219.284	2.098	30	40	BEEB	
N#CCc1ccc([N+](=O)[O-])c(Br)c1	36056171	SDQUHJKLXOJGEX-UHFFFAOYSA-N	241.044	2.423	30	40	BEEB	
Cc1c(C(=O)OC(C)(C)C)sc(N)c1C#N	39315663	MEZVASFJFSHRPI-UHFFFAOYSA-N	238.312	2.466	30	40	BEEB	
CCc1sc(C(=O)N[C@@H](C)C#N)cc1C	68925489	QKDXMYRATYJVFH-QMMMGPOBSA-N	222.313	2.261	30	40	BEEB	
COc1cc(Br)cc(F)c1C#N	85224554	RCVMSHGRUGIUOD-UHFFFAOYSA-N	230.036	2.468	30	40	BEEB	in-vitro
C#CC[C@@H](C)OC(=O)c1ccnc(SC)c1	97049064	AEHFAVASFJGPRN-SECBINFHSA-N	235.308	2.372	30	40	BEEB	
CCOC(=O)C1=C(O)CO/C1=N\c1ccccc1	102879192	AIFLNUKLVUSZNB-OWBHPGMISA-N	247.250	2.122	30	40	BEEB	
C[C@H]1CC[C@H](C=O)CN1C(=O)OC(C)(C)C	231242984	DSTJKJOIZJOPDY-UWVGGRQHSA-N	227.304	2.221	30	40	BEEB	
Cc1cc(OCCC(C)(C)O)ccc1C#N	277598710	WNBCPTZITFERHT-UHFFFAOYSA-N	219.284	2.407	30	40	BEEB	
COc1cc(/C=N/c2c(C)n[nH]c2C)ccc1O	408977180	UREADXINIGDWGO-VGOFMYFVSA-N	245.282	2.491	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1cc(OC)ncn1	664572837	ZZTWCGBALSZCEA-PHIMTYICSA-N	231.299	2.173	30	40	BEEB	
C=CCNC(=S)Nc1ccc2c[nH]nc2c1	5657800	ZHYXBYBOKPQEIE-UHFFFAOYSA-N	232.312	2.035	30	40	BEEB	
Cc1ccc(/C(=C\C=[N+](C)C)N(C)C)cc1	16291456	NYSWGFSKTWBJQH-UHFFFAOYSA-N	217.336	2.240	30	40	BEEB	
CC(C)[C@H](Oc1ccccc1C#N)C(=O)O	19412454	JVJCYBNJMOPIMA-NSHDSACASA-N	219.240	2.046	30	40	BEEB	in-vitro
COc1ncc(Cl)c(C#N)c1Cl	43827494	DNMJPGZYWAKIGK-UHFFFAOYSA-N	203.028	2.269	30	40	BEEB	
N/C(=N\C1CC1)NC[C@H]1CCCc2ccccc21	58185373	VUTLQSLIUXUJIO-GFCCVEGCSA-N	243.354	2.173	30	40	BEEB	
Cc1ccc(C#N)cc1NC(=O)N1CCCC1	58453742	QQIWRFMRMRGERL-UHFFFAOYSA-N	229.283	2.494	30	40	BEEB	
C#CCn1c(C(C)=O)cc(C=O)c1CCC	78404423	SCRNYHSFHISIEJ-UHFFFAOYSA-N	217.268	2.089	30	40	BEEB	
CCOC(=O)[C@H]1O[C@]1(C)c1ccccc1C	84324643	BPEPZCSHFUUUDI-DGCLKSJQSA-N	220.268	2.172	30	40	BEEB	
CCn1cc(C#N)c(=O)c2cc(F)c(F)cc21	85346106	QRGDKNNTVNZZSQ-UHFFFAOYSA-N	234.205	2.171	30	40	BEEB	
C=CC/N=C(/N)Nc1ccc2c(c1)CCC2	95948284	VALQMVYLLDFKOF-UHFFFAOYSA-N	215.300	2.088	30	40	BEEB	
CC(C)(C)OC(=O)N1C[C@H](C#N)C(F)(F)C1	259644348	HGPAABUAAQRGTE-ZETCQYMHSA-N	232.230	2.012	30	40	BEEB	
C=CCN/C(C)=C1\C(=O)C[C@H]2[C@@H]1C2(C)C	15957064	KCPGFMKOFUYKNY-ZIKNVEBHSA-N	205.301	2.281	30	40	BEEB	
O=C(ON1CCCCC1)c1ccccc1	21995468	XXZBTNPVRWWWPI-UHFFFAOYSA-N	205.257	2.244	30	40	BEEB	
N#C[C@@H]1CCN(Cc2ccccc2)[C@@H](C#N)C1	31772200	XOPXNBGODUTESL-ZIAGYGMSSA-N	225.295	2.314	30	40	BEEB	
C[C@@H](CC#N)N[C@H]1CCOc2ccccc21	51986789	KRJGVEXGALAECP-JQWIXIFHSA-N	216.284	2.402	30	40	BEEB	
CC[C@@H](CC#N)OC(=O)c1ccc(C)n1C	187959695	KERTWUJEXYIFPZ-JTQLQIEISA-N	220.272	2.183	30	40	BEEB	
COC(=O)c1ccc(-n2cccc2C#N)cc1	223741803	UBURMRBXWICKBO-UHFFFAOYSA-N	226.235	2.136	30	40	BEEB	
CN(C)/C(N)=N/CCCSc1ccccc1	225545188	NHQFUXCWWSAWRW-UHFFFAOYSA-N	237.372	2.045	30	40	BEEB	
CC(C)n1c(C#N)cc(N)c1N1CCCC1	225864470	KIJPZGBLIUZYHM-UHFFFAOYSA-N	218.304	2.123	30	40	BEEB	
NC(=S)N/N=C\c1ccc(Cl)cc1Cl	20282647	RGHAHEATEPYSTR-QCDXTXTGSA-N	248.138	2.161	30	40	BEEB	
C=CCNC/C=C/c1ccc(OC)cc1	71976841	FCWDJQLYNJKEAC-SNAWJCMRSA-N	203.285	2.484	30	40	BEEB	
CCC(=O)N1C[C@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C#N)C3	100983273	GTKXOPMFZQYPRI-RUZUBIRVSA-N	232.327	2.327	30	40	BEEB	
Cc1ccc(C#N)c(NCc2ncc(C)o2)n1	192734154	PACBTNIGLFIKCQ-UHFFFAOYSA-N	228.255	2.170	30	40	BEEB	
N#CCc1ccc2cccnc2c1[N+](=O)[O-]	196167638	OSAXEKYNPVXOBB-UHFFFAOYSA-N	213.196	2.209	30	40	BEEB	
Cc1cc(C=O)c(O)c(C2(C#N)CC2)c1	238521663	QVLAHJUIAHQOSI-UHFFFAOYSA-N	201.225	2.068	30	40	BEEB	
O=c1[nH]c2ccc(/N=C/c3ccncc3)cc2[nH]1	575204	CYLZVAXTUCYYIP-OVCLIPMQSA-N	238.250	2.002	30	40	BEEB	
COC(=O)N1C=Cc2ccccc2[C@@H]1C#N	5104461	JMBHYLOJQVEUHL-NSHDSACASA-N	214.224	2.304	30	40	BEEB	
O=C(O)c1ccc(N/N=C\C(F)(F)F)cc1	5208169	VEMVEXLCUQSWPV-ACAGNQJTSA-N	232.161	2.345	30	40	BEEB	
CC(C)CNC(=O)[C@@H](C)Oc1ccc(C#N)cc1	9450057	BTXJJHKANDETLR-LLVKDONJSA-N	246.310	2.098	30	40	BEEB	
C=C1C(=O)S/C(=N\Cc2ccccc2)N1C	18038350	CAAVAQNIVZWZIA-SEYXRHQNSA-N	232.308	2.262	30	40	BEEB	
CCCC1(CCC)O[C@]1(C)C(=O)OC	85658011	INIPDWTUYOMLRP-SNVBAGLBSA-N	200.278	2.287	30	40	BEEB	
CC1=NC(=N)S/C1=N\Nc1ccc(C#N)cc1	111910417	IFEFRQRPTMQICB-SRBPVQIESA-N	243.295	2.426	30	40	BEEB	
N#Cc1cccc(NC(=O)c2ccccc2)n1	199570792	SBZWYCYGDMRXAB-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
C=C(C(=O)O)[C@H](CCCCCC)C(=O)O	13660167	HKMDCNSGDQBQLI-VIFPVBQESA-N	214.261	2.298	30	40	BEEB	biogenic,in-vitro
C=C1C[C@@]2(CC3[C@@H]4CC2C[C@H]3C4)OC1=O	17920976	PHRLVEVLCGKUDL-QHCZPIMVSA-N	204.269	2.294	30	40	BEEB	
CCn1ccc(NC(=O)c2ccc(C#N)cc2)n1	27929661	QPKJZYURJIQTCX-UHFFFAOYSA-N	240.266	2.027	30	40	BEEB	
Cc1cccc(N2CCN([C@H](C)C#N)CC2)c1	31666670	RQDMMWDPUWRTRL-CYBMUJFWSA-N	229.327	2.029	30	40	BEEB	
CN(C)/C=C/C(=O)c1ccc(F)c(F)c1	82546011	LMRJHGLZTUEMNZ-AATRIKPKSA-N	211.211	2.223	30	40	BEEB	
O/N=C\C(=N/c1ccc2ccccc2c1)NO	104246297	YDHAEBIQFSPWJU-JYRVWZFOSA-N	229.239	2.309	30	40	BEEB	
CC[C@@H](CC#N)OC(=O)c1scnc1C	195577130	IOJCBYRRVOATBF-QMMMGPOBSA-N	224.285	2.301	30	40	BEEB	
C=CCn1nnc2cccc(Br)c21	218251915	PNZMWYCYKGTUQW-UHFFFAOYSA-N	238.088	2.380	30	40	BEEB	
C=CCNc1ccc(N)cc1C(=O)N1CCCC1	225455615	MERSVULQHCUGBU-UHFFFAOYSA-N	245.326	2.103	30	40	BEEB	
CCc1cc(C#N)ncc1Br	1857788926	BSRPGVJTMLEDLY-UHFFFAOYSA-N	211.062	2.278	30	40	BEEB	
O=C1C=CC(=O)c2nc3c(nc21)[nH]c1ccccc13	16930400	OCTOAPCKDLEKQS-UHFFFAOYSA-N	249.229	2.046	30	40	BEEB	
Cc1csc(CCNc2ccc(C#N)cn2)n1	32803885	LEIADPOEDUIVEO-UHFFFAOYSA-N	244.323	2.373	30	40	BEEB	
C=CCNC(=O)Nc1nc(CSC)cs1	38486290	AOTGTLPFXXACAL-UHFFFAOYSA-N	243.357	2.314	30	40	BEEB	
C[C@@H]([C@@H](C)Nc1ccc(C#N)cn1)n1cccn1	69414964	COPOARIVENJTDV-MNOVXSKESA-N	241.298	2.211	30	40	BEEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1Nc1nccs1	100950480	VZWCZMKDWNRERD-SSMYMOIGSA-N	223.301	2.184	30	40	BEEB	
N#C[C@H]1CC(c2ccccc2Cl)=NO1	217836556	ACDKGFVZVDOYDK-SSDOTTSWSA-N	206.632	2.357	30	40	BEEB	
N#Cc1c(O)cc(F)cc1Br	258836881	QCOGDOFOGACQIB-UHFFFAOYSA-N	216.009	2.165	30	40	BEEB	
CC(C)Oc1ccc(C[C@@H](C#N)C(=O)O)cc1	585656343	WIYCVOLJHYTLKK-NSHDSACASA-N	233.267	2.241	30	40	BEEB	
C=CCc1cnc(-c2ccccc2)[nH]c1=O	18206768	FXPLNQKXISMRHO-UHFFFAOYSA-N	212.252	2.165	30	40	BEEB	
C=C(Cl)COc1cccnc1[N+](=O)[O-]	57476134	YDQYRIVFWZNKTB-UHFFFAOYSA-N	214.608	2.121	30	40	BEEB	
N#Cc1cc([N+](=O)[O-])c(N)cc1C(F)(F)F	64370279	KUUHABIDZGASAV-UHFFFAOYSA-N	231.133	2.067	30	40	BEEB	
CC(C)(C)OC(=O)NCC1(C=O)CCCC1	98096009	WWLURTGEXDWBKA-UHFFFAOYSA-N	227.304	2.270	30	40	BEEB	
COc1c(Br)cc(F)cc1C#N	118131414	DZGBUBXHLVKIRM-UHFFFAOYSA-N	230.036	2.468	30	40	BEEB	
C=C(C)C/N=C(\N)Nc1ccccc1COC	162453723	VSKKJACKHLSBFA-UHFFFAOYSA-N	233.315	2.136	30	40	BEEB	
COC(=O)c1ccc(C#C[Si](C)(C)C)nc1	199823935	BTCDDNRWGZBKRF-UHFFFAOYSA-N	233.343	2.097	30	40	BEEB	
N#Cc1cc2cc(Cl)ccc2oc1=O	277912	VPKFUFWLNZVICO-UHFFFAOYSA-N	205.600	2.318	30	40	BEEB	
N#Cc1cccc(C(=O)Nc2ccncc2)c1	19511944	BANRWVQNNJNHQA-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
CC[C@H](CC#N)NC(=O)Cc1ccccc1C	54177459	FZOZURMDIIAHEX-CYBMUJFWSA-N	230.311	2.346	30	40	BEEB	
CC(=O)N1CCC[C@@H]1[C@H](C#N)c1ccccc1	75298337	SJKQOGSLYGQUES-ZIAGYGMSSA-N	228.295	2.305	30	40	BEEB	
C[C@@H]1CCN(CC#N)CCN1Cc1ccccc1	76089727	XYLHTFXAUIULGD-CQSZACIVSA-N	243.354	2.106	30	40	BEEB	
C#CC[C@H](C)NCc1cnn(-c2ccccc2)c1	78932777	LKCSLHNKWBBVIR-ZDUSSCGKSA-N	239.322	2.374	30	40	BEEB	
N#Cc1ccccc1COC(=O)C1=CCCCO1	84505927	LEZOHCFSVNVUJR-UHFFFAOYSA-N	243.262	2.296	30	40	BEEB	
C=CC[C@H](CO)Nc1cc(C)ccc1[N+](=O)[O-]	182666105	BEHNQSRMZQMKTG-SNVBAGLBSA-N	236.271	2.252	30	40	BEEB	
CC(C)/C(CC[C@H](C)CC(=O)O)=N\O	4701363	AKRFQXNNUYLRBO-HXFLENJLSA-N	201.266	2.364	30	40	BEEB	
O=C(C/C=N\O)Nc1ccc(Cl)cc1	11535975	FBCWOYVABPCLIL-WDZFZDKYSA-N	212.636	2.129	30	40	BEEB	
C=CCn1c(OCC(C)C)n[nH]c1=S	26505279	LRKDKWCBAHPPRT-UHFFFAOYSA-N	213.306	2.161	30	40	BEEB	
C[C@H](C#N)N1CCN(c2ccc(Cl)cc2)CC1	31666656	XFGZFTLVXXQNMP-LLVKDONJSA-N	249.745	2.374	30	40	BEEB	
N/C(=N/C[C@H]1CC=CCC1)N1CCCCC1	97001321	ZPXUFDABLHILHA-LBPRGKRZSA-N	221.348	2.143	30	40	BEEB	
COc1c(N)cc(C#N)n1Cc1ccccc1F	225873250	BZYQDUJJFROBAJ-UHFFFAOYSA-N	245.257	2.138	30	40	BEEB	
C=CCCC(=O)N1CC[C@H](Oc2ccncc2)C1	244914783	BDSYYCXLIDXSDQ-ZDUSSCGKSA-N	246.310	2.028	30	40	BEEB	
CCCCCCCCOP(=O)(O)O	2038200	WRKCIHRWQZQBOL-UHFFFAOYSA-N	210.210	2.456	30	40	BEEB	biogenic
[O-]/[N+](=C/c1ccccc1)CC1(O)CCCCC1	2041512	GHGJTYQJRZKEHE-RVDMUPIBSA-N	233.311	2.311	30	40	BEEB	
OC/C=C/C(F)(F)C(F)(F)C(F)(F)F	2530856	FJRYHIWIYHYOTE-OWOJBTEDSA-N	226.091	2.368	30	40	BEEB	in-vitro
CN/C(S)=N/N=C\[C@@H](C)c1ccccc1	12635752	FJVUIJZUUONJCP-PGEKAQRJSA-N	221.329	2.281	30	40	BEEB	
COc1ccc(CCC(=O)CC#N)cc1	20385299	DBZKOZMRIVQPKH-UHFFFAOYSA-N	203.241	2.111	30	40	BEEB	
Cc1n[nH]cc1CN[C@H](C)c1cccc(C#N)c1	38011562	QACNKAWJEPQQEY-SNVBAGLBSA-N	240.310	2.441	30	40	BEEB	
C#Cc1cccc(NC(=O)NCCC)c1	40526898	FUBQXFICXRBIGE-UHFFFAOYSA-N	202.257	2.199	30	40	BEEB	
N#CCCCNC(=O)Cc1ccccc1Cl	54138041	MYSPSNCBMFYOGN-UHFFFAOYSA-N	236.702	2.302	30	40	BEEB	
C=CCCC(=O)Nc1ccc(CO)cc1	82878818	SUWHXWJKJNQXNH-UHFFFAOYSA-N	205.257	2.084	30	40	BEEB	in-vitro
C[C@@H](OC[C@@H]1CO1)c1ccc(F)c(F)c1	95096320	RSAGHWMFUGUHBG-VXNVDRBHSA-N	214.211	2.441	30	40	BEEB	
C#CCCCCC(=O)Nc1ccc(C(C)=O)cn1	97100917	IHULJHANOAACSY-UHFFFAOYSA-N	244.294	2.416	30	40	BEEB	
CCCCCCCCN1CNC(=S)NC1	97952116	VPZSFUAFZXTUTK-UHFFFAOYSA-N	229.393	2.042	30	40	BEEB	
O=C(/C=C(/O)c1nccs1)C(F)(F)F	100035577	PAXWCDSEDVWDFW-ONEGZZNKSA-N	223.175	2.173	30	40	BEEB	
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100501739	QXJCOPITNGTALI-UHFFFAOYSA-N	236.033	2.404	30	40	BEEB	
C/C(Nc1ccccc1C)=C1/C(=O)O[C@H](C)C1=O	102718392	VQNNLFHHHOJLRA-WJEYQPDNSA-N	245.278	2.195	30	40	BEEB	
C=CCn1nnnc1-c1ccc(Cl)cc1	1405218	KRABGKZBYRIAPE-UHFFFAOYSA-N	220.663	2.180	30	40	BEEB	
COC1=CC(=O)[C@@H]2CC(C)=CC[C@]2(C)C1=O	1690507	WPVWCISWXIIUIV-ZANVPECISA-N	220.268	2.031	30	40	BEEB	
CCCn1nnnc1/N=C/c1ccc(C)s1	6757581	MQECDURFZNTYOX-YRNVUSSQSA-N	235.316	2.204	30	40	BEEB	
C#CCOC(=O)c1[nH]c(C)c(C(C)=O)c1CCC	56216412	RISIGVRCTFVNSK-UHFFFAOYSA-N	247.294	2.268	30	40	BEEB	
N#CC1CCN(c2ccccc2N)CC1	62153057	POYPORZQDVIEPL-UHFFFAOYSA-N	201.273	2.009	30	40	BEEB	
C#CCOc1cc(F)ccc1NC(=O)NCC=C	72303962	BVDBKAPATAKJAH-UHFFFAOYSA-N	248.257	2.145	30	40	BEEB	
Cc1cc(C)cc(C(=O)/C=C2\NC(=O)CS2)c1	88604393	YJOZNRBAKVSPJY-AWNIVKPZSA-N	247.319	2.191	30	40	BEEB	
C=C(Br)CN1CCCSCC1	89981597	ZLTAPXJVKJYHGV-UHFFFAOYSA-N	236.178	2.334	30	40	BEEB	
CN(C)CC#Cc1ccccc1OC(F)(F)F	95633926	NPGICEPCLOSTGI-UHFFFAOYSA-N	243.228	2.498	30	40	BEEB	
COC(=O)CCCC(=O)c1ccc(C#N)c(F)c1	575361751	CWAJJJGWEUNRTJ-UHFFFAOYSA-N	249.241	2.223	30	40	BEEB	
CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@]1(C=O)C2	1535543886	YEYQQSKNVDWVFO-GWCFXTLKSA-N	239.315	2.365	30	40	BEEB	
N/N=C(/c1ccccc1)c1ccc([N+](=O)[O-])cc1	1675832	ARSSUZJVIWVJEZ-SQFISAMPSA-N	241.250	2.306	30	40	BEEB	
COc1cc(/C=N/Nc2ccccn2)ccc1O	4834645	JUQCGNZHCKCJLH-OQLLNIDSSA-N	243.266	2.242	30	40	BEEB	
CCO/N=C1\C(O)=Nc2c(C)cccc21	17696023	UNDKNEMRERYGGS-UHFFFAOYSA-N	204.229	2.337	30	40	BEEB	
C=CCNC(=O)Nc1ccc2c(c1)CCC2	20161031	AJPSDQMPVILLIV-UHFFFAOYSA-N	216.284	2.483	30	40	BEEB	
N#Cc1ccc(NC(=O)CC[C@@H]2CCCO2)cc1	31873622	ICSBMFOGTABBOM-ZDUSSCGKSA-N	244.294	2.456	30	40	BEEB	
C#CCN1CCC[C@@H]1c1ccc2c(c1)OCO2	69520255	YBHPOVOHOSULGS-GFCCVEGCSA-N	229.279	2.185	30	40	BEEB	
N#C[C@H]1CN(c2ccc(F)c(Cl)c2)CC1=O	72206666	WBECRYODRBBNGG-ZETCQYMHSA-N	238.649	2.008	30	40	BEEB	
N#CCc1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1	72220752	CKUASGMDCIXRBF-UHFFFAOYSA-N	228.211	2.051	30	40	BEEB	
N#Cc1cccc(C(=O)OCC[C@@H]2CCCO2)c1	75094503	GGCRINCKOIJFJH-ZDUSSCGKSA-N	245.278	2.284	30	40	BEEB	
CO[C@H]1CCC[C@@H]1OC(=O)c1ccccc1C#N	95944872	RCAWFSGIBLMNGN-STQMWFEESA-N	245.278	2.283	30	40	BEEB	
N#Cc1cc(C(=O)C(F)(F)F)ccc1F	106363911	VLZFOYAIIDARDF-UHFFFAOYSA-N	217.121	2.442	30	40	BEEB	
CC[C@@H](CC#N)OC(=O)c1ccc(C)o1	187964848	MDYIQJWFRQVUFB-VIFPVBQESA-N	207.229	2.437	30	40	BEEB	
CCn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@@H](C)C1	225867025	HVIDSZDWUSWYPP-PHIMTYICSA-N	246.358	2.444	30	40	BEEB	
COC(=O)C12CC(c3ccc(C#N)cc3)(C1)C2	258831128	JMGWGCNWORKLBM-UHFFFAOYSA-N	227.263	2.153	30	40	BEEB	
CNc1oc(-c2ccc(F)cc2)nc1C#N	65816	XWEWZPLJBGHJKA-UHFFFAOYSA-N	217.203	2.394	30	40	BEEB	
C[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1	12979117	TUTRFKPUHOWANU-NSHDSACASA-N	228.295	2.430	30	40	BEEB	
C=CCN(CC=C)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	16138289	AVOUBLQEFNBENC-SRLDTDKHSA-N	220.316	2.289	30	40	BEEB	
CCCSc1nc(N)c(C#N)c(CC)c1C#N	20840738	QJGPAHPJCSGVRO-UHFFFAOYSA-N	246.339	2.472	30	40	BEEB	
Cc1cccc([C@H](C#N)N2CCO[C@H](C)C2)c1	41097107	UHSDVDYJNPRZDK-OCCSQVGLSA-N	230.311	2.280	30	40	BEEB	
CC1(C)[C@H]2C[C@@H]1[C@@]1(C)OB([C@@H]3CCCN3)O[C@@H]1C2	169748402	QWXSWNPNLGZAGQ-BYNIDDHOSA-N	249.163	2.006	30	40	BEEB	
N#Cc1ccc(NC2CCCCC2)nn1	301942501	VPDLGIWJVKSRIW-UHFFFAOYSA-N	202.261	2.093	30	40	BEEB	
C[C@H](C#N)OCC(F)(F)[C@H](F)C(F)(F)F	1083811119	YLMPLZJTTZDVPU-UHNVWZDZSA-N	235.127	2.451	30	40	BEEB	
C=CNC(=O)C(F)(F)C(F)(F)C(F)(F)F	1730429	MFRIGKIFAFQPOK-UHFFFAOYSA-N	239.090	2.079	30	40	BEEB	
Cc1cccc(C(C)C)c1NCC(=O)NCC#N	85288185	PHGPIVTXLBEXNO-UHFFFAOYSA-N	245.326	2.170	30	40	BEEB	
N#CC1(COC(=O)c2cscn2)CCCC1	96500259	KHGCRJIMILBXML-UHFFFAOYSA-N	236.296	2.384	30	40	BEEB	
O/N=C/c1sccc1Br	142634	SBOXMASGXILSPY-XVNBXDOJSA-N	206.064	2.319	30	40	BEEB	in-vitro
COc1ccc(C[C@@H](C)C=O)cc1OC	1589930	ATRXZVTXBSGFHZ-SECBINFHSA-N	208.257	2.081	30	40	BEEB	
C=CCNc1cc(CSC)nc(C)n1	3105273	XSOAYXMXUOMPMS-UHFFFAOYSA-N	209.318	2.246	30	40	BEEB	
COCO[C@H]1CCCN(c2ccccc2C#N)C1	65739511	MDNALMVRBCICGP-ZDUSSCGKSA-N	246.310	2.148	30	40	BEEB	in-vitro
C#CCOC(=O)c1cnc(-c2ccoc2)s1	72292576	VPVXAFLSWMOYJS-UHFFFAOYSA-N	233.248	2.193	30	40	BEEB	
C=C[C@@](C)(CC=O)NC(=O)OC(C)(C)C	72481778	FBXKMLKJQUSVMI-NSHDSACASA-N	213.277	2.045	30	40	BEEB	
C#CCn1cc(-c2cccc(F)c2)cn1	85391565	ZMKMCOAOFAKISY-UHFFFAOYSA-N	200.216	2.322	30	40	BEEB	
Cc1noc(CCNc2cccc(F)c2C#N)n1	95347301	QIMGMGJIOSKPHP-UHFFFAOYSA-N	246.245	2.043	30	40	BEEB	
CCCOc1ccc(CCC(=O)NCC#N)cc1	96430803	KVUMFHWVYOFLDB-UHFFFAOYSA-N	246.310	2.048	30	40	BEEB	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@H]3CC=C[C@H]32)C1(C#N)C#N	102943995	CYSTZUCLHDKJNU-VOAKCMCISA-N	246.273	2.062	30	40	BEEB	
C#C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1	244947621	DTHXBYFRDCALDU-VHSXEESVSA-N	209.289	2.313	30	40	BEEB	
CC(=O)OC(C)(C)C(=O)c1ccc(F)c(C#N)c1	575361799	IKBTUQXUSCQVIM-UHFFFAOYSA-N	249.241	2.222	30	40	BEEB	
CC(=O)OC(C)(C)C(=O)c1cccc(C#N)c1	575361873	PBFBXBWRGVCDCJ-UHFFFAOYSA-N	231.251	2.083	30	40	BEEB	
C=CCc1cc(C(=O)OCC)cc(OC)c1O	1747266	VIYOHUMAPDZGNO-UHFFFAOYSA-N	236.267	2.306	30	40	BEEB	
CC(C)[C@@H](Oc1ccccc1C#N)C(=O)O	19412452	JVJCYBNJMOPIMA-LLVKDONJSA-N	219.240	2.046	30	40	BEEB	in-vitro
C[C@@H]1C[C@@H](C(F)(F)Cl)n2ncc(C#N)c2N1	20616876	BCKPVACWWMEOIE-VDTYLAMSSA-N	246.648	2.332	30	40	BEEB	
C=CCc1c(OC)cc(OC)cc1OC	43505167	PNWFWHHKRKNJMP-UHFFFAOYSA-N	208.257	2.441	30	40	BEEB	
CC/N=C(/N)N(C)Cc1ccc(CC)cc1	73745323	HISKBCLJAUYPPX-UHFFFAOYSA-N	219.332	2.015	30	40	BEEB	
CN(C)c1ccc(C#N)cc1Br	90563246	SIGWOEVSFRVEBJ-UHFFFAOYSA-N	225.089	2.387	30	40	BEEB	in-vitro
C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1ccoc1	96055797	OYOWHYFXEPYZON-UONOGXRCSA-N	232.327	2.114	30	40	BEEB	
Cc1cc(N2CCCCC2=O)ccc1C#N	199761229	SBJQVJGCNZNKDR-UHFFFAOYSA-N	214.268	2.384	30	40	BEEB	
C=C(C)C[C@@H](C)C(=O)Nc1ccnc(CO)c1	585139948	CXGHJVBZDAYNFR-SNVBAGLBSA-N	234.299	2.115	30	40	BEEB	
C=C1CCC(NC(=O)c2cscn2)CC1	618257260	TWNGQVVQASOPEW-UHFFFAOYSA-N	222.313	2.372	30	40	BEEB	
C=CCCCC(C(=O)OCC)C(=O)OCC	1617966	NLEHEDAAFLLABZ-UHFFFAOYSA-N	228.288	2.085	30	40	BEEB	
C=C[C@H](O)C#CC#C[C@H](O)/C=C\CCCCC	14638889	KZRIUXSFFOWKRO-USJBSMOHSA-N	232.323	2.038	30	40	BEEB	biogenic
N#CC1CCN(C(=O)c2ccc(F)cc2)CC1	32016173	IEQCFVPMKBWICL-UHFFFAOYSA-N	232.258	2.201	30	40	BEEB	
COc1ncccc1C(=O)c1ccccc1C#N	43210658	IJRUSEGUMGMVOC-UHFFFAOYSA-N	238.246	2.193	30	40	BEEB	
CC[C@@](C)(O)C#Cc1ccc(OC)c(OC)c1	95631929	QTKYYNQYENFHKM-CQSZACIVSA-N	234.295	2.216	30	40	BEEB	
CN(C)/C(N)=N/Cc1cccc(C(F)F)c1	225435922	WWRWUOCCDSGAFC-UHFFFAOYSA-N	227.258	2.001	30	40	BEEB	
N#CCCOCC(Cl)(Cl)Cl	1083811100	WCHOLGFLHGOWEB-UHFFFAOYSA-N	202.468	2.287	30	40	BEEB	
CC(=O)[C@](C)(CC#N)[C@H](CC=O)CCC#N	1612385	XNQDPBBNUAIOFV-RYUDHWBXSA-N	220.272	2.004	30	40	BEEB	
C=C(C)CSc1nnnn1-c1ccc(O)cc1	7682459	FSGFCOUUYXFZSA-UHFFFAOYSA-N	248.311	2.036	30	40	BEEB	
Cc1cc(C)n2nc(SCCCC#N)nc2n1	9515940	CNWJJHOVTKRDDA-UHFFFAOYSA-N	247.327	2.137	30	40	BEEB	
CN1C(=O)CS/C1=N\c1ccc(F)cc1	17917166	IPFCMDRWEZKXPZ-BENRWUELSA-N	224.260	2.018	30	40	BEEB	
COc1ccc(Cl)cc1C(=O)CC#N	19440616	WMQXIOXLDHJGBJ-UHFFFAOYSA-N	209.632	2.445	30	40	BEEB	
OCCC#Cc1ccccc1OC(F)(F)F	37470442	ULIMBUSROGTQAL-UHFFFAOYSA-N	230.185	2.319	30	40	BEEB	
C=C(C)Cn1cnc2sccc2c1=O	40473940	OXCBGLJWEJPFPX-UHFFFAOYSA-N	206.270	2.034	30	40	BEEB	
C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C#N	68592078	DFZYOAIWAGMKET-RKDXNWHRSA-N	240.303	2.270	30	40	BEEB	in-vitro
CC[C@@H](CC#N)NCc1cccnc1C	97140660	TWMXJJRIVPAMHL-LBPRGKRZSA-N	203.289	2.172	30	40	BEEB	
CC1=CCC[C@H](C)[C@H]1CN1CCOC[C@@H]1C#N	191073322	OTLGOIKCYUUODY-IHRRRGAJSA-N	234.343	2.203	30	40	BEEB	
C#CCOc1ccc(Cl)cc1[N+](=O)[O-]	1569128	MCBMNHUQBBSTKY-UHFFFAOYSA-N	211.604	2.260	30	40	BEEB	
Cc1cc(C)c(C#N)c(OC[C@H]2CCCO2)n1	5393066	AXCGGOVIIRAXJD-LLVKDONJSA-N	232.283	2.128	30	40	BEEB	
CC[C@@H]1S[C@H](C)C/C(=N/NC(N)=S)[C@@H]1C	13773951	UAUHIFSBKYNFHU-MXEQBFMDSA-N	245.417	2.116	30	40	BEEB	
N#CCCCOc1ccc(C(=O)O)cc1	19273834	IWSHUAKEYWOPMA-UHFFFAOYSA-N	205.213	2.067	30	40	BEEB	
CC(C)n1c(C#N)ccc1Cn1ccnc1	78404667	XEQNBXHRKSWBIE-UHFFFAOYSA-N	214.272	2.185	30	40	BEEB	
C=CCSCCNC(=O)NC(C)(C)C	95965122	VUUCBEPVUJBZDS-UHFFFAOYSA-N	216.350	2.003	30	40	BEEB	
C/C(=N\O)Nc1ccc(N/C(C)=N/O)cc1	98071507	RTVOJBSDVFSXEC-UHFFFAOYSA-N	222.248	2.126	30	40	BEEB	
C[C@H]1NOC(=O)[C@H]1/N=N\c1cccc(Cl)c1	104287960	IHDMFEMOJNFNTD-MVKFKNQPSA-N	239.662	2.242	30	40	BEEB	
N#CN/C=N/c1ccc(Br)cc1	196533350	NNEHQLKCWPJZPD-UHFFFAOYSA-N	224.061	2.180	30	40	BEEB	
Cc1noc(/C=N/O)c1NC(=O)OC(C)(C)C	217888755	QJVKCZHTNMRPCQ-VZUCSPMQSA-N	241.247	2.138	30	40	BEEB	
CC(Nc1ccccc1O)=C1C(=O)CCC1=O	1260968	WPYKRYBFGQVPIK-UHFFFAOYSA-N	231.251	2.010	30	40	BEEB	
C[C@@]12CCC3=CC(=O)CC[C@H]3[C@@H]1CC[C@@H]2O	4829824	RHXBLHCLAZYVEJ-ZOBORPQBSA-N	220.312	2.463	30	40	BEEB	
CC[C@H](C)NC(=O)Nc1ccc(C#N)cc1	32779379	PPMUPDTWCIAFJL-VIFPVBQESA-N	217.272	2.478	30	40	BEEB	
C=C(Cl)COc1ncc(C)cc1[N+](=O)[O-]	96455743	BALGGPVRMVVXBC-UHFFFAOYSA-N	228.635	2.430	30	40	BEEB	
Clc1ccc(/C=N/c2nc[nH]n2)cc1	100382165	WQPATOORNHONHN-VZUCSPMQSA-N	206.636	2.209	30	40	BEEB	
C=C[C@H](CC)OC(=O)c1cccnc1OC	181222605	FZFKLQUFOFNCSK-SECBINFHSA-N	221.256	2.212	30	40	BEEB	
Oc1cc(O)cc(N/N=C/c2ccccc2O)c1	4616689	BLGYGBITDOYWAI-RIYZIHGNSA-N	244.250	2.249	30	40	BEEB	
Cn1cc(/C=C/C(=O)c2ccc(C#N)cc2)cn1	14175687	BXPXDBBUEHJPIT-QPJJXVBHSA-N	237.262	2.188	30	40	BEEB	
CCOC(=O)/C(F)=C\c1ccc(C#N)cc1	17198349	COEBUPMFJTWDLS-YRNVUSSQSA-N	219.215	2.432	30	40	BEEB	
C[C@@H]1CN(Cc2ccc(C#N)cc2)C[C@@H](C)O1	19482251	WOBNYJJHTJFBJI-VXGBXAGGSA-N	230.311	2.167	30	40	BEEB	in-vitro
N#Cc1cccc(C(=O)Nc2cccnc2)c1	19519133	ZHNUXVUFGZDTIL-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
Cc1nc(C)c(C#N)c(SC[C@@H]2CCCO2)n1	32905742	CXZSGJAAOABQAI-JTQLQIEISA-N	249.339	2.236	30	40	BEEB	
CC(C)C(=O)Nc1ccccc1OCC#N	37478016	VOOKXGAIEVXIIE-UHFFFAOYSA-N	218.256	2.183	30	40	BEEB	
Cc1sc(Br)nc1C#N	95930442	BQMPVBMMGTVOKQ-UHFFFAOYSA-N	203.064	2.086	30	40	BEEB	
C#CCN(C)C(=O)c1cc(F)cc2cccnc12	191101909	ZQWQPEZJYFSQGE-UHFFFAOYSA-N	242.253	2.079	30	40	BEEB	
CCOC=Nc1ccccc1C(=O)OC	255003938	GWBUWKDRTPJROK-UHFFFAOYSA-N	207.229	2.170	30	40	BEEB	
N#Cc1c(N)sc(=S)c2c1CCC2	151928	YLPKLZXPVRQSSN-UHFFFAOYSA-N	208.311	2.420	30	40	BEEB	
C=CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5249940	XTYIONQQZHXKNB-UHFFFAOYSA-N	223.188	2.101	30	40	BEEB	
CN1CCC/C1=C\C(=O)c1ccccc1	17064249	SEGQNZAJNLFTOR-ZRDIBKRKSA-N	201.269	2.479	30	40	BEEB	
N#Cc1ccsc1C(=O)NCc1ccco1	52027698	MCYHBTLOIOSCEN-UHFFFAOYSA-N	232.264	2.143	30	40	BEEB	
N#Cc1cccnc1N1C[C@H]2CC=CC[C@@H]2C1	95403295	AUHULGDVTBEKKV-CHWSQXEVSA-N	225.295	2.356	30	40	BEEB	
CCC(=O)OCC#Cc1ccc(F)c(C)c1	95632362	XAJJKPSICHBPSX-UHFFFAOYSA-N	220.243	2.439	30	40	BEEB	
O=[N+]([O-])c1ccccc1N/N=C/c1ccc[nH]1	4576143	BRVZORSDYBLFIJ-MDWZMJQESA-N	230.227	2.369	30	40	BEEB	
CC(C)(C)NC(=O)C[n+]1ccc2ccccc2c1	4667902	VNTSHPBSQFHOMX-UHFFFAOYSA-O	243.330	2.042	30	40	BEEB	
CC(C)CCNC(=O)c1cccc(C#N)c1	19439734	NFNNGJRMNMKZMK-UHFFFAOYSA-N	216.284	2.334	30	40	BEEB	
Cc1nc(C(=O)N2CCC[C@@H](C)C2)ccc1C#N	40505892	IJERIXNBXGZUAG-SNVBAGLBSA-N	243.310	2.134	30	40	BEEB	
C=CCSCC(=O)N[C@H](C)c1ccccn1	44312817	SJSKMVOSKAHUNJ-SNVBAGLBSA-N	236.340	2.178	30	40	BEEB	
C#CC[C@H](OC(=O)c1cccnc1)C1CC1	89261499	SLMDMUMWNXATNE-LBPRGKRZSA-N	215.252	2.040	30	40	BEEB	
CCN(CC)CC#C[C@@H](C)OC(=O)c1ccoc1	89967894	NOFCCKLMPXIQKX-GFCCVEGCSA-N	249.310	2.170	30	40	BEEB	
CC(C)N1C[C@@H](C#N)Oc2ccccc21	96509747	DPVIJIRQDOLWIQ-SNVBAGLBSA-N	202.257	2.186	30	40	BEEB	
C#CCOc1c(C(=O)O)sc(OC)c1Cl	96510978	IZYZJFMNFSIUMC-UHFFFAOYSA-N	246.671	2.120	30	40	BEEB	
CCOC(C/N=C\[C@@H]1CCC=CO1)OCC	104142524	ZRSXYMSMLXCSET-KWJWQAOWSA-N	227.304	2.149	30	40	BEEB	
CCCCCCCCN(C)CC(=O)O	1677387	PFQZBKYDBFYSDN-UHFFFAOYSA-N	201.310	2.363	30	40	BEEB	
CCOC(=O)[C@@H](C#N)c1ccc(C)cc1	2530090	IXYMVSSKGISESY-NSHDSACASA-N	203.241	2.165	30	40	BEEB	
C=C[C@@H]1OC[C@@]2(CO)[C@H](C)C=C(C)[C@@H]1[C@H]2C	4026517	IWUQDBGHUILOGW-RGDJUOJXSA-N	222.328	2.398	30	40	BEEB	biogenic
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]12	4028508	HQZRHGHRYBWKFN-AMVBZWJASA-N	248.322	2.453	30	40	BEEB	biogenic
CC(C)c1ccc(C(/C=N/O)=N\O)cc1	5413328	ZEZKUWWOUAJWAK-MHUJIAIDSA-N	206.245	2.448	30	40	BEEB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/O)C/C2=N\O	13405733	IPZDCUXXBJKESD-HHBYUQGESA-N	210.277	2.493	30	40	BEEB	
CN(C)C(C)(C)C#CC#Cc1ccccc1	33408966	ROHKEOWBTVERNT-UHFFFAOYSA-N	211.308	2.382	30	40	BEEB	
C#C[C@@H](O)c1ccc(Br)cc1	38325457	WQHBAYPEOODGEA-SECBINFHSA-N	211.058	2.116	30	40	BEEB	
C[C@H](C#N)NC(=O)c1ccc(C(F)(F)F)cc1	40350224	KQCSBBKEVXQTKR-SSDOTTSWSA-N	242.200	2.347	30	40	BEEB	
COC(=O)C#Cc1cccc(Cl)c1C	95631596	OVAWSURKIZNZQQ-UHFFFAOYSA-N	208.644	2.173	30	40	BEEB	
CCOC(=O)C[C@](C)(C#N)c1ccccc1	114977809	IAYGTAIDMGEZSW-CYBMUJFWSA-N	217.268	2.421	30	40	BEEB	in-vitro
N#Cc1cc2c([nH]c1=S)C1CCN2CC1	497223	QAXCWVKHXLELBY-UHFFFAOYSA-N	217.297	2.313	30	40	BEEB	
NC(=O)c1cccc(/N=C/c2ccc(O)cc2)c1	587418	YJXPRZOPUSEHKB-CXUHLZMHSA-N	240.262	2.242	30	40	BEEB	
C=CCS/C(N)=N\N=C\c1ccsc1	2571087	NUOKZNPHEBPIGE-IZZDOVSWSA-N	225.342	2.316	30	40	BEEB	
C=CCN/C(S)=N/N=C\c1cccc(C)c1	5453744	FPLZOIYQHXBGBY-ZROIWOOFSA-N	233.340	2.390	30	40	BEEB	
C=CCN[C@H]1CCC[C@@]1(CC=C)C(=O)OCC	13999968	DYOWEXSUOXNRBK-GXTWGEPZSA-N	237.343	2.440	30	40	BEEB	
C=CCc1ccc(O[C@H]2CCNC2)c(OC)c1	42775571	UDJOBRMFPIDEHE-LBPRGKRZSA-N	233.311	2.164	30	40	BEEB	
C=C(C)CN(CC)C(=O)[C@@H](C)SC	42880485	BRANCFMFBIXZFK-SECBINFHSA-N	201.335	2.163	30	40	BEEB	
Cc1ccc(CCC(=O)N(C)CCC#N)cc1	49933922	NQEZZNXTEVBOFM-UHFFFAOYSA-N	230.311	2.300	30	40	BEEB	
CCC[C@@H](CC=O)NC(=O)OC(C)(C)C	59406113	WTIHBBWWMJDNJD-VIFPVBQESA-N	215.293	2.269	30	40	BEEB	
COC(=O)[C@@H]1O[C@]1(C)c1ccc(C)cc1C	84324132	PSMNVBXMHYMPKY-WCQYABFASA-N	220.268	2.090	30	40	BEEB	
CC[C@@]12CCN(C(=O)OC(C)(C)C)C[C@@H]1O2	242548619	LPMTZMOCMSCLAH-JOYOIKCWSA-N	227.304	2.175	30	40	BEEB	
Cc1c[n+](CC(=O)c2ccccc2)cs1	4671195	YHTOMDDYQLLBIJ-UHFFFAOYSA-N	218.301	2.227	30	40	BEEB	
O=C1C=C(C(=O)O)[C@@H](c2ccccc2)CC1	5023701	CNSIIZPEWAVOMI-LLVKDONJSA-N	216.236	2.144	30	40	BEEB	
C[C@@H](C#N)Sc1ncn(-c2ccccc2)n1	11941174	WJKRCPLHVLXMCJ-VIFPVBQESA-N	230.296	2.271	30	40	BEEB	
O=C(/C=C/c1ccccn1)c1ccc(O)cc1O	27519999	JWNCPYLEXSREPQ-QPJJXVBHSA-N	241.246	2.389	30	40	BEEB	
CC(C)(C#N)C(=O)N1CCc2ccccc2C1	42105199	XRXQUZWKXDFNCR-UHFFFAOYSA-N	228.295	2.121	30	40	BEEB	
CC1(C)C(C(=O)N[C@H]2CCC[C@H]2C#N)C1(C)C	91491847	ZDDHPEKWWBKGFP-UWVGGRQHSA-N	234.343	2.477	30	40	BEEB	
COc1cccc(F)c1[C@@H](C)NCC#N	96492063	ZSAWUHSURXATGI-MRVPVSSYSA-N	208.236	2.008	30	40	BEEB	
CC#CCN[C@H](c1nnc2ccccn12)C(C)C	159608527	LRAYMANWYNTOLJ-ZDUSSCGKSA-N	242.326	2.039	30	40	BEEB	
Cc1nn(C[C@H]2CCC(F)(F)C2)cc1C#N	334950628	JQDACISQKYPZNO-VIFPVBQESA-N	225.242	2.499	30	40	BEEB	
CC(=O)/C=C(/C)Nc1cccc(C#N)c1	4235212	HXFXPQQIRYCJDR-TWGQIWQCSA-N	200.241	2.463	30	40	BEEB	
Cc1cc(C)c(NC(=O)CS)c(C)c1	5882747	UCZGJOYDTSTPQQ-UHFFFAOYSA-N	209.314	2.480	30	40	BEEB	
COc1ccc(-c2nc(CC#N)co2)cc1	12505761	CNVPQEBXMWYNIP-UHFFFAOYSA-N	214.224	2.416	30	40	BEEB	
C[C@H](Sc1ccc(C#N)cc1)C(=O)O	19867363	OOWMGGUFCSGNOW-ZETCQYMHSA-N	207.254	2.123	30	40	BEEB	in-vitro
C=CCNC(=O)c1c(F)cccc1Cl	55542792	JEJIASLUYKFMCO-UHFFFAOYSA-N	213.639	2.395	30	40	BEEB	
C/C(=N\O)c1ccc(OC(F)F)cc1	57324273	CIZNUSKQIZAJQA-WUXMJOGZSA-N	201.172	2.486	30	40	BEEB	
Cc1sc(C#CC(=O)O)cc1Br	85396968	HDLIWTQEIKGHPO-UHFFFAOYSA-N	245.097	2.255	30	40	BEEB	
N#Cc1c(N)[nH]c2cc(Br)ccc12	95095239	KXYYZVGEIAIMHQ-UHFFFAOYSA-N	236.072	2.384	30	40	BEEB	
N#CC(=O)c1ccccc1Br	97957347	ILFJVILOZNSZQQ-UHFFFAOYSA-N	210.030	2.155	30	40	BEEB	
COc1cc(/C(C)=N\O)ccc1OC(F)F	100300981	SRDXBYYFFZMRDX-MLPAPPSSSA-N	231.198	2.495	30	40	BEEB	
N#CCC(=O)c1ccc(Cl)nc1Cl	114904610	SYARUQUVASMTFT-UHFFFAOYSA-N	215.039	2.485	30	40	BEEB	
C=CCCNc1c(C)cccc1C(N)=O	79062250	FHKJUQDVHYATIO-UHFFFAOYSA-N	204.273	2.082	30	40	BEEB	
N#Cc1c(O)ncc2c1CCCCCC2	253536545	VJWZKRAKLRGELO-UHFFFAOYSA-N	202.257	2.318	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@H](C)[C@H]1C=CC(=O)[C@@]12C	4900006	IFXGCKRDLITNAU-OQQVETGBSA-N	246.306	2.276	30	40	BEEB	
N#Cc1cccnc1Oc1ccc(CO)cc1	40418601	KBRVSVXXUMABLL-UHFFFAOYSA-N	226.235	2.238	30	40	BEEB	
C=C(C)CSc1nc(=O)ccn1C(C)C	69975731	MYCNOVLPQFIXFE-UHFFFAOYSA-N	224.329	2.492	30	40	BEEB	
C=C(C)CCOC(=O)c1ccnc(N(C)C)c1	97098262	XQSXPXBCUJUQGM-UHFFFAOYSA-N	234.299	2.271	30	40	BEEB	
C[C@H](NC(=O)C1(C#N)CC1)c1ccccc1	156816788	NMGRMBAFIDCRKE-JTQLQIEISA-N	214.268	2.168	30	40	BEEB	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB([C@@H]3CCCN3)O[C@@]12C	195758236	QWXSWNPNLGZAGQ-DKKFBCOVSA-N	249.163	2.006	30	40	BEEB	in-vitro
CCC/C=C/CCCB1OCCNCCO1	199493395	PNDKHUMQENVEGO-SNAWJCMRSA-N	225.141	2.248	30	40	BEEB	
O=C1C2=C(C(=O)c3ccncc31)[C@H]1C=C[C@@H]2CC1	1578300	NCNRQBOCQNWNKQ-DTWKUNHWSA-N	237.258	2.353	30	40	BEEB	
C[C@H]1C[C@@H](NC(=O)CC#N)CC(C)(C)C1	4323530	DOQDNMZNLGZKFI-VHSXEESVSA-N	208.305	2.231	30	40	BEEB	
CCCC/N=C(\S)NCCN1CCCCC1	8677177	LTZKCHHZMNMGSA-UHFFFAOYSA-N	243.420	2.148	30	40	BEEB	
C#C[C@H](Cc1ccccc1)NC(=O)/C=C/C=C	39277340	SVZZUYAWJRODEA-RKXVYHDYSA-N	225.291	2.089	30	40	BEEB	
C[C@@H]1CN([C@@H](C#N)c2ccc(F)cc2)CCO1	41097119	SWVKWQQXMYMFBB-MFKMUULPSA-N	234.274	2.111	30	40	BEEB	
C=C(C)COc1ccc(C(=O)OC)cc1OC	58363436	QZXVXWKTIBHANH-UHFFFAOYSA-N	236.267	2.437	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@@]1(C)c1ccccc1C	84324649	BPEPZCSHFUUUDI-AAEUAGOBSA-N	220.268	2.172	30	40	BEEB	
CC(C)Cc1ccc([C@H](C)C(=O)NO)cc1	381	BYPIURIATSUHDW-JTQLQIEISA-N	221.300	2.494	30	40	BEEB	in-man
CCC1=C[C@@H](C=O)N(C(C)=O)c2ccccc21	4990673	CUUWCVCKRLXESN-LBPRGKRZSA-N	229.279	2.414	30	40	BEEB	
N#CC1(C(=O)NCCc2ccc(Cl)cc2)CC1	49026638	YNCTXPJMTFCECP-UHFFFAOYSA-N	248.713	2.302	30	40	BEEB	
C[C@@H](NCCCCC#N)[C@@H](C)n1cccn1	69972423	DLYGMRPNBXQQPH-VXGBXAGGSA-N	220.320	2.116	30	40	BEEB	
CCOC(=O)[C@H]1O[C@@]1(C)c1ccc(F)cc1	84324504	ANXSZPSRSYZERM-PWSUYJOCSA-N	224.231	2.003	30	40	BEEB	
CC[C@@H](/C(=N/O)C(C)(C)C)S(=O)(=O)CC	96524623	IPDYYCULJRJSDV-HXFLENJLSA-N	235.349	2.076	30	40	BEEB	
CC1=C[C@H]2[C@@H]3C=C[C@@H]([C@H]12)C(C#N)(C#N)C3(C#N)C#N	104282478	HABBFKJMEGFPHD-ZDEQEGDKSA-N	246.273	2.062	30	40	BEEB	
O=C(CS)Nc1ccc(Cl)cc1	5253292	PRMJASBUKNCAPI-UHFFFAOYSA-N	201.678	2.208	30	40	BEEB	
C#C[C@]1(O)c2ccccc2C=Cc2ncccc21	5409804	HOWPFSRCISEIJK-INIZCTEOSA-N	233.270	2.435	30	40	BEEB	
CC(=O)C(C)(C)/C(C)=N\N=C(/N)c1ccccc1	6157525	BJACULWAQBQMEZ-YBEGLDIGSA-N	245.326	2.383	30	40	BEEB	
CC1CCN(c2ccc(C#N)cn2)CC1	19471895	ZTHCQTWFNHCFJF-UHFFFAOYSA-N	201.273	2.190	30	40	BEEB	
CN[C@H](C#N)c1cc(Br)ccc1F	34939453	SPYNNNSYDFODHN-SECBINFHSA-N	243.079	2.372	30	40	BEEB	
N#Cc1ccnc(N2Cc3ccccc3C2)c1	50912526	TYAIKWQKAIZKNM-UHFFFAOYSA-N	221.263	2.473	30	40	BEEB	
Cc1ccccc1N/C(N)=N/CC[C@@H]1CCCO1	72272424	SCSMRXZPGCILOR-LBPRGKRZSA-N	247.342	2.291	30	40	BEEB	
C/N=C(/NC)NCc1oc2ccc(F)cc2c1C	95958203	ZAOUVKSDAABRED-UHFFFAOYSA-N	249.289	2.175	30	40	BEEB	
N#CC(=O)Nc1ccc(Cl)c(Cl)c1	104245262	OPKTXUJAHMPZII-UHFFFAOYSA-N	215.039	2.455	30	40	BEEB	
CC1(C)OB(C2=CC[C@H](CO)CC2)OC1(C)C	299889392	IRWUYUOGEIWDLQ-JTQLQIEISA-N	238.136	2.337	30	40	BEEB	
CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	487569	BJPSSVHNEGMBDQ-GIFSMMMISA-N	246.306	2.420	30	40	BEEB	biogenic
CC(C)OC(=O)[C@H]1O[C@@H]1c1ccccc1	1734106	VKEMYLFSAOCKSY-MNOVXSKESA-N	206.241	2.078	30	40	BEEB	
C=CCN(C(C)=O)c1ccc([N+](=O)[O-])cc1	4127674	YVZAMWKBHJCCMO-UHFFFAOYSA-N	220.228	2.134	30	40	BEEB	
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O	5534515	XJHDMGJURBVLLE-XJFVKYJOSA-N	246.306	2.420	30	40	BEEB	in-vitro
N#Cc1cc(Cl)c(-c2ccccn2)nc1O	22995887	HIYILHLBOOUEFD-UHFFFAOYSA-N	231.642	2.374	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)Cc1ccccc1C	40357654	KVVSYHIGMNCKPE-AWEZNQCLSA-N	230.311	2.346	30	40	BEEB	
Fc1c(F)c(F)c(C[C@@H]2CO2)c(F)c1F	80440557	XHYZQFHWNNSAMZ-GSVOUGTGSA-N	224.128	2.323	30	40	BEEB	
Cc1nnc(SCC2CC2)c(C#N)c1C	97080555	PJBZOBXEJDNISE-UHFFFAOYSA-N	219.313	2.467	30	40	BEEB	
CC(C)OCCCNc1ccc(C#N)cc1N	225498083	BIFCZGHRIKEFID-UHFFFAOYSA-N	233.315	2.367	30	40	BEEB	
CC(=O)c1cccc(NC(=O)C2(C#N)CC2)c1	225992661	XKMIYRRYDMZELL-UHFFFAOYSA-N	228.251	2.131	30	40	BEEB	
Nc1ccc2c(c1)/C(=N/O)c1ccccc1-2	22241173	RDXYSYYKBYOZFZ-FYWRMAATSA-N	210.236	2.476	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)Cc1cccs1	40357281	DSGRFSXTQVYZQU-NSHDSACASA-N	222.313	2.099	30	40	BEEB	
C=C[C@H](CC(=O)OCC)NC(=O)OC(C)(C)C	72481999	FABLKMAUEJPLRY-SECBINFHSA-N	243.303	2.019	30	40	BEEB	
O=C(O)/C(O)=C/C(=O)c1ccc(Cl)cc1	100316658	KGKACLSPOFDTAC-UITAMQMPSA-N	226.615	2.049	30	40	BEEB	
C[C@H](C#N)OC(=O)c1ccc2ncsc2c1	3479196	KNAZMGDVTBBCSG-SSDOTTSWSA-N	232.264	2.365	30	40	BEEB	
CCOC(=O)C1=C(C)O/C(=C\c2ccco2)C1=O	17105765	ZMHIWDGGJQNGAF-YFHOEESVSA-N	248.234	2.057	30	40	BEEB	
C=CC[C@]1(C(=O)OC)CCC/C(=N\O)C1	17215124	YLWNKHDFCZWLNK-UTEVDWOZSA-N	211.261	2.126	30	40	BEEB	
Cc1cc(C)nc(N/N=C2/C[C@@H]3C=CC[C@@H]23)n1	38365769	ZKPKWTXPFZNMJW-CPMFESTLSA-N	228.299	2.457	30	40	BEEB	
CCN(CC#N)CCOc1cccc(C)c1	68959094	BOZUWLQGCDFFSZ-UHFFFAOYSA-N	218.300	2.219	30	40	BEEB	
COc1cccc(C2=CCN(CC#N)CC2)c1	89469683	IRWJOWOVYPFIJO-UHFFFAOYSA-N	228.295	2.308	30	40	BEEB	
Cc1n[nH]cc1Nc1ccc(Cl)c(C#N)n1	96453632	RWTXWBKOAVRSLD-UHFFFAOYSA-N	233.662	2.382	30	40	BEEB	
C=CCN/C(C)=C1\C(=O)C[C@H]2[C@H]1C2(C)C	106939542	KCPGFMKOFUYKNY-ONKUNLINSA-N	205.301	2.281	30	40	BEEB	
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C#N	216108888	YCJADKYLIJWJKP-ZJUUUORDSA-N	224.304	2.403	30	40	BEEB	
C/[N+]([O-])=C/c1ccnc2c1ccc1cccnc12	1740818212	LXKOTNMBWVLZCI-MFOYZWKCSA-N	237.262	2.342	30	40	BEEB	
CCCCCCCNc1nc(N)nc(Cl)n1	1653024	BKDHMBVCFDTRLX-UHFFFAOYSA-N	243.742	2.490	30	40	BEEB	
CCOC(=O)[C@H]1C(C)=CC(=O)C[C@@H]1CC	4023377	RWKYZCXJMNVELJ-ONGXEEELSA-N	210.273	2.111	30	40	BEEB	biogenic
C=CCONC(=O)Nc1ccc(C)cc1	5187803	CLGFPESHWVYFBI-UHFFFAOYSA-N	206.245	2.234	30	40	BEEB	
C=CCNC(=O)/C=C/c1ccc(CC)o1	11689819	VBSISLHCGCDTOO-BQYQJAHWSA-N	205.257	2.157	30	40	BEEB	
C=CCCOC(=O)c1cccc(C#N)c1	71803573	TYLGSWBMMYDTRA-UHFFFAOYSA-N	201.225	2.291	30	40	BEEB	
CC[C@H]1CN(C[C@H](C#N)CCC#N)CCS1	78947893	ACMPWWIZUVBOCS-RYUDHWBXSA-N	237.372	2.257	30	40	BEEB	
COc1cccc([C@@H](C)OC[C@H]2CO2)c1	95096354	MWAOVGNRNHOBJD-SKDRFNHKSA-N	208.257	2.172	30	40	BEEB	
CO/C(C)=C/C(=O)C(F)(F)C(F)(F)F	214497510	CHWNAEPLFPHADE-ONEGZZNKSA-N	218.121	2.303	30	40	BEEB	
CC1=NOC(=O)/C1=C/c1cc2ccccc2[nH]1	408937073	MHUKPZOTNKHTAC-YRNVUSSQSA-N	226.235	2.484	30	40	BEEB	
CN(C)/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	3225599	IYBMNQMBPANWPY-IZZDOVSWSA-N	227.651	2.144	30	40	BEEB	
CC(=O)c1ccc(/N=C2/NC(=O)[C@@H](C)S2)cc1	7276990	QPIYUNCSNIBDFS-MRVPVSSYSA-N	248.307	2.128	30	40	BEEB	
COc1ccc(/C=C2\C(=O)C3CCN2CC3)cc1	32561119	DGCCLZXEXPYXMT-GXDHUFHOSA-N	243.306	2.331	30	40	BEEB	biogenic
COC(=O)[C@@H](CC=O)c1ccc(Cl)cc1	82293635	XUWDQIRZVRAAOE-JTQLQIEISA-N	226.659	2.186	30	40	BEEB	
CCC(=O)OCC#Cc1cc(F)ccc1OC	95633660	HCXDFJITPNFYBD-UHFFFAOYSA-N	236.242	2.139	30	40	BEEB	
CCc1ccc(C(=O)/C=C\C(=O)O)cc1	95727062	HXYKRLIOEWKYLP-FPLPWBNLSA-N	204.225	2.073	30	40	BEEB	
Clc1ccc(N/N=C2/C[C@@H]3C=CC[C@H]23)nn1	97991489	HFJKBFWOQXIDER-PMULQKFYSA-N	234.690	2.494	30	40	BEEB	
O=C1C=C/C(=N\c2ccc(F)cc2F)O1	100487187	VZQJKEMYKAYHBL-UKTHLTGXSA-N	209.151	2.108	30	40	BEEB	
CCn1cc(C(=O)/C=C(\O)C(F)F)c(C)n1	101372136	LCELFFMZJNMHHB-WTKPLQERSA-N	230.214	2.101	30	40	BEEB	
N#C[C@H]1C[C@H]2COC[C@@H](C1)N2Cc1ccccc1	306640150	OZEALBBDQXKEKW-QKDCVEJESA-N	242.322	2.190	30	40	BEEB	
CC(=O)C[n+]1ccccc1Cc1ccccc1	1578689	IWUVMAXRHGUEOO-UHFFFAOYSA-N	226.299	2.154	30	40	BEEB	
C=C(C)CN(CC)C[C@@H](O)COc1ccccc1	2639086	FSXVYJQGLCOBIR-CQSZACIVSA-N	249.354	2.324	30	40	BEEB	
C=CCNC(=O)Cn1c(C)cc2ccccc21	6964386	HXBOLRGAOWFRON-UHFFFAOYSA-N	228.295	2.252	30	40	BEEB	
CCOC(=O)[C@@H](C#N)Cc1cccc(F)c1	38997624	ZFXIUCBNACRZGU-SNVBAGLBSA-N	221.231	2.071	30	40	BEEB	in-vitro
C=CCSCC(=O)N[C@@H](C)c1ccccn1	44312816	SJSKMVOSKAHUNJ-JTQLQIEISA-N	236.340	2.178	30	40	BEEB	
N#CCCCN[C@@H]1CCCC[C@@H]1n1cccn1	97101739	OQKHHWSDFZVYOK-OLZOCXBDSA-N	232.331	2.260	30	40	BEEB	
N#CCCC[S@](=O)c1ccc(Cl)cn1	123428598	HMVNHMRBIMGLPK-CQSZACIVSA-N	228.704	2.146	30	40	BEEB	
CC1(C)OB(c2ccnc(C3CC3)c2)OC1(C)C	198088404	QQJFOGNRVVXBAV-UHFFFAOYSA-N	245.131	2.258	30	40	BEEB	
C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]2O[C@@H]21	200147667	JNIKUTIXHKUVEJ-KGYLQXTDSA-N	247.294	2.042	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccnc1	620316710	FNELGVLKEWOZLU-BETUJISGSA-N	228.295	2.405	30	40	BEEB	
C=C(Cl)CN1CC[C@@H](CN(C)CC2CC2)C1	96447065	UHADGZYLTXVIGG-ZDUSSCGKSA-N	242.794	2.403	30	40	BEEB	
COc1ccc([C@H]2C[C@@H]2C=O)c(OC)c1OC	96530110	PDWNPBVOZVJPNM-SCZZXKLOSA-N	236.267	2.015	30	40	BEEB	
O=C1C=C(NNc2ccccc2)CCC1	100491164	YIUYAAMYUHSKDN-UHFFFAOYSA-N	202.257	2.240	30	40	BEEB	
C[C@H]1Cc2ccccc2N1C(=O)C1(C#N)CC1	156823455	PYJZYJCJJXFYKE-JTQLQIEISA-N	226.279	2.268	30	40	BEEB	
COC(=O)N1c2ccccc2S[C@@H]1C#N	1611453	FAUBTYSRQWGHHJ-SECBINFHSA-N	220.253	2.215	30	40	BEEB	
C=CCNCC(=O)Nc1c(C)cc(C)cc1C	2024738	OKMDLGBRKCINBL-UHFFFAOYSA-N	232.327	2.326	30	40	BEEB	
CC1(C)CC(=O)C2=CC3=c4ccccc4=NC3=C2C1	9698290	AJXLNDIBHZKAEQ-UHFFFAOYSA-N	249.313	2.054	30	40	BEEB	
CCN(CC)c1nc(C)c([N+](=O)[O-])c(C)c1C#N	19537593	FMJXEGHSBWZFCZ-UHFFFAOYSA-N	248.286	2.325	30	40	BEEB	
C#CCSc1nc(C)cc(COC)c1C#N	35326879	IYDCAFBPROGTEU-UHFFFAOYSA-N	232.308	2.133	30	40	BEEB	
C#Cc1cccc(NC(=O)[C@H](C)OCC)c1	40523615	SOAPYJLRKXKHFG-JTQLQIEISA-N	217.268	2.031	30	40	BEEB	
SC[C@@H]1CS[C@H](CS)CS1	55167328	COYTVZAYDAIHDK-PHDIDXHHSA-N	212.430	2.063	30	40	BEEB	
N#Cc1cc(C#N)c(-c2ccccc2)nc1O	71254889	MMGGCMXNKYLWPU-UHFFFAOYSA-N	221.219	2.198	30	40	BEEB	
CCC[C@]1(C)O[C@]1(CC)C(=O)OCC	86166156	VKLPBAOTRPVPIY-WDEREUQCSA-N	200.278	2.287	30	40	BEEB	
CC[C@H](C)[C@](C)(O)CN[C@H]1CCC[C@H](C#N)C1	252480079	BUERJAFMGPFVPK-XDQVBPFNSA-N	238.375	2.455	30	40	BEEB	
CCCCNC(=S)NN=C1CCCC1	5119836	IJBDBEONMPYDKX-UHFFFAOYSA-N	213.350	2.181	30	40	BEEB	
C(=N/c1ncnc2[nH]cnc12)\c1ccccc1	5323361	QJIWBDKUHUJTDY-AWNIVKPZSA-N	223.239	2.104	30	40	BEEB	
Cc1cc(C(=O)Nc2cccc(C#N)c2)on1	11372515	DKJHFPQORVTMAN-UHFFFAOYSA-N	227.223	2.107	30	40	BEEB	
COCC/N=C(/S)NN=C1CCCCCC1	13683969	HUNRLTPXXMDYGU-UHFFFAOYSA-N	243.376	2.218	30	40	BEEB	
C#Cc1cccc(NC(=O)C2CCOCC2)c1	41637021	LSXBPVVROIOOJR-UHFFFAOYSA-N	229.279	2.033	30	40	BEEB	
C/C(=N/NC(N)=S)c1c(C)[nH]c2ccccc12	56701004	UARBTRASPICENK-NVNXTCNLSA-N	246.339	2.034	30	40	BEEB	
CCN(CCC#N)C(=O)NCc1ccc(F)cc1	58130191	IVTSFUHRJUMBDA-UHFFFAOYSA-N	249.289	2.271	30	40	BEEB	
N#C[C@@H]1NC1(c1ccccc1)c1ccccc1	72482066	MZNYYJFAHSNTTQ-AWEZNQCLSA-N	220.275	2.426	30	40	BEEB	
COC(=O)[C@]1(C)O[C@@]1(C)c1ccccc1F	85657965	QQDBBXUFSQHKAC-RYUDHWBXSA-N	224.231	2.003	30	40	BEEB	
CCC/N=C(/NCc1ccco1)N1CCCC1	89948065	SYWRPUDXCSBINC-UHFFFAOYSA-N	235.331	2.231	30	40	BEEB	
O=C(O)/C(O)=C\C(=O)c1ccc(Cl)cc1	100440752	KGKACLSPOFDTAC-WEVVVXLNSA-N	226.615	2.049	30	40	BEEB	
CC1=C(C)[C@@]2(C)[C@@]3(C)O[C@]3(C)[C@]2(C)C1=O	103900832	LNOMNTVPMSFBPH-FDYHWXHSSA-N	206.285	2.479	30	40	BEEB	
Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1O	169993762	JTXRAXIQCBZPQC-UHFFFAOYSA-N	248.131	2.308	30	40	BEEB	in-vitro
CC(C)(C)OC(=O)Nc1ncccc1CC=O	228944428	NHAYXFYUGLAGPX-UHFFFAOYSA-N	236.271	2.170	30	40	BEEB	
CC(=O)C(=NNc1ccc(C)c(C)c1)C(C)=O	68761	QLFQCRNWPRWPMO-UHFFFAOYSA-N	232.283	2.249	30	40	BEEB	
C=C(C)COc1ccc(C=O)cc1OC	3881168	LYKZXBNETFJLDA-UHFFFAOYSA-N	206.241	2.463	30	40	BEEB	
O=C(O)c1ccccc1N/N=C/c1ccco1	5514829	XMDZHBKBRBRHBM-MDWZMJQESA-N	230.223	2.424	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@H]1CCC(=O)[C@]21C	6488439	HPJYKMSFRBJOSW-UMJOCOHISA-N	248.322	2.500	30	40	BEEB	
Cc1cc(C)c(C#N)c(SCC#N)n1	11535878	MVFNITVYRBUMEO-UHFFFAOYSA-N	203.270	2.186	30	40	BEEB	
CN(CCC#N)C(=O)CCCc1cccs1	19833779	HHRQDGGDODJTSK-UHFFFAOYSA-N	236.340	2.443	30	40	BEEB	
N#Cc1ccc(SCCC(=O)O)cc1	19867358	ZYXIZXCLCGQHNO-UHFFFAOYSA-N	207.254	2.125	30	40	BEEB	in-vitro
N#CCS(=O)(=O)c1ccc(C(F)(F)F)cc1	44482861	AGVHYIFQWMKQLX-UHFFFAOYSA-N	249.213	2.003	30	40	BEEB	
C=CC[C@H](N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1	199587920	AFLWKNXNIVUVMF-HNRZYHPDSA-N	249.163	2.157	30	40	BEEB	
C=C1[C@H](O)CC[C@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@@H]12	253409299	ZZOXVUOWFGRQLK-KYEXWDHISA-N	248.322	2.356	30	40	BEEB	biogenic,in-vitro
C=C1CCCN(c2ncnc(C)c2C)C1	618254025	AEWSKOFPFFEOFF-UHFFFAOYSA-N	203.289	2.250	30	40	BEEB	
CN(C)c1ccc(/C(=N/N)c2ccccc2)cc1	1675850	ILHLDKIEVVAISL-BMRADRMJSA-N	239.322	2.464	30	40	BEEB	
N#Cc1cnn2c1N[C@H](C(F)F)C[C@H]2C(F)F	2784646	DCJPMFYUDGOUJT-WDSKDSINSA-N	248.183	2.010	30	40	BEEB	
CCOC(=O)[C@H]1O[C@@H]1[C@@H]1CCCc2ccccc21	4804187	QKQYCEZLTRQUSS-MCIONIFRSA-N	246.306	2.437	30	40	BEEB	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](O)CCC(=C)[C@H]3C[C@@H]12	5663286	GAUPAOVCTWBVKC-KBRXKUPHSA-N	248.322	2.211	30	40	BEEB	
CC[C@@H](C)[C@H](C#N)NC(=O)OC(C)(C)C	39093713	FZTVKXQXWQJUTR-BDAKNGLRSA-N	212.293	2.449	30	40	BEEB	
CCN(C[C@@H](C)C#N)C(=O)COc1ccccc1	42254832	COGLLGDLSBAICO-LBPRGKRZSA-N	246.310	2.074	30	40	BEEB	
CC(=O)C(=Cc1ccc(Cl)nc1)C(C)=O	72233372	ZUTXKDMRBMGTDF-UHFFFAOYSA-N	223.659	2.296	30	40	BEEB	
CCNc1ncc(Br)cc1C#N	74370314	LQYOFQWUPVEXOO-UHFFFAOYSA-N	226.077	2.148	30	40	BEEB	
C[C@H](C#N)N1CCC([C@H](O)c2ccccc2)CC1	97085847	AANDWPDBTBKSLB-IUODEOHRSA-N	244.338	2.344	30	40	BEEB	
C[C@@H](O)[C@H]1CCCN(CC(C)(C)CCC#N)C1	97162232	FTCRBVXASDEVFN-OLZOCXBDSA-N	238.375	2.409	30	40	BEEB	
O/N=C\C(=N/c1cccc2ccccc12)NO	104243828	XXXMMAXTCIFHFA-JYRVWZFOSA-N	229.239	2.309	30	40	BEEB	
C=CCOC(=O)c1cc(NC)ccc1N(C)C	226279252	BKSUVNOPFACKRE-UHFFFAOYSA-N	234.299	2.137	30	40	BEEB	
C=C(C)CNC[C@@H]1OCCc2ccccc21	168992	GTSIPQNNVZDQNP-AWEZNQCLSA-N	217.312	2.466	30	40	BEEB	biogenic
C=CCNC(=O)c1c(N)sc2c1CCCC2	3866577	RKOMSWZGHIYULU-UHFFFAOYSA-N	236.340	2.125	30	40	BEEB	
CC(=O)/C=C(/C)Nc1ccc([N+](=O)[O-])cc1	16982803	SNSZBCLZEIPIBS-FPLPWBNLSA-N	220.228	2.500	30	40	BEEB	
N#Cc1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1	39275158	GZOKBSGKQFQHRS-UHFFFAOYSA-N	237.473	2.439	30	40	BEEB	
CCOc1ccc(C(=O)N(CC#N)C2CC2)cc1	58282931	VSPLPPFTOUQFTQ-UHFFFAOYSA-N	244.294	2.213	30	40	BEEB	
COC(=O)[C@H]1O[C@@]1(C)c1ccc(F)c(Cl)c1	85657655	JQBVIZCXTWFLRQ-KOLCDFICSA-N	244.649	2.266	30	40	BEEB	
C=CC[C@@H](C)NC(=O)N[C@@H](C)C1CCOCC1	97015998	ZSMBTAVDVHNWFM-MNOVXSKESA-N	240.347	2.065	30	40	BEEB	
C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N/O	101149231	JHARULSMJVOMKF-DXNYSGJVSA-N	239.115	2.082	30	40	BEEB	
COC1=C(N=[N+]=[N-])C(=O)c2ccccc2C1=O	104184922	APZQYNKMSXPTEK-UHFFFAOYSA-N	229.195	2.234	30	40	BEEB	
Cc1cc(Br)c(C#N)cc1N	117056547	LAHISTKZZXMECZ-UHFFFAOYSA-N	211.062	2.211	30	40	BEEB	
C=C(C)CNC(=O)NCc1cccc(N(C)C)c1	163773003	WSULXXCEFJXGBR-UHFFFAOYSA-N	247.342	2.128	30	40	BEEB	
C#CCOc1c(Cl)cc(OC)cc1C=O	225273057	ONHUKFWMZDAVOI-UHFFFAOYSA-N	224.643	2.173	30	40	BEEB	
CC#CCOc1nnc(C)c2ccccc12	585652909	YSPHCGHYEVKHIE-UHFFFAOYSA-N	212.252	2.340	30	40	BEEB	
N#CCc1nnc(-c2ccccc2)s1	7699131	RAGGUUNNCKDMGE-UHFFFAOYSA-N	201.254	2.271	30	40	BEEB	
CCC(=O)N1C[C@]2(C)[C@H]3CC[C@]2(C)[C@]1(C#N)C3	35982656	GTKXOPMFZQYPRI-AHLTXXRQSA-N	232.327	2.327	30	40	BEEB	
C=CCNC(=O)Nc1cc(C)ccc1F	40526375	KYTJWFIJEVRBQB-UHFFFAOYSA-N	208.236	2.442	30	40	BEEB	
CCCC(=O)N(CCOC)c1ccc(C#N)cc1	76040799	NBNPWLJRYHSUTO-UHFFFAOYSA-N	246.310	2.338	30	40	BEEB	
C[C@@H](CC#N)N(C)c1nccc(C(F)(F)F)n1	81586211	NNSPQLUCMNSWQN-ZETCQYMHSA-N	244.220	2.234	30	40	BEEB	
CC#CCOc1ccccc1-c1nnco1	97144628	ICINTHPJKYCIPR-UHFFFAOYSA-N	214.224	2.139	30	40	BEEB	
N#C[C@@H](/N=N/c1cccc2ccccc12)C(N)=O	100435721	GJEAPIMOWLZSRY-QIVXWBPLSA-N	238.250	2.301	30	40	BEEB	
C=CCNC(=O)[C@@]12CC[C@](C)(C(=O)C1)C2(C)C	100867261	ZBCCTEPTZKHJSJ-ZIAGYGMSSA-N	235.327	2.074	30	40	BEEB	
Cc1cc(Br)cnc1C(=O)CC#N	1857794192	MPOYDYPGXRVBNL-UHFFFAOYSA-N	239.072	2.249	30	40	BEEB	
N/N=C1/c2ccccc2-c2nc3ccccc3nc21	4567257	DPVYRJQHDCJJGF-RGEXLXHISA-N	246.273	2.321	30	40	BEEB	
CCCCCC/C=C\C(=O)N1CCOCC1	104043751	HKOKFYVTRXUHOC-FPLPWBNLSA-N	225.332	2.372	30	40	BEEB	
N#Cc1ccc(N2CCCC2=O)cc1Cl	115046096	YNGGZUVWPSTLIC-UHFFFAOYSA-N	220.659	2.338	30	40	BEEB	
C=CCn1c(C#N)cc(N)c1N1CCCCC1	225865225	HWJJOJKFQDCKTL-UHFFFAOYSA-N	230.315	2.118	30	40	BEEB	
C[C@@H]1C[C@@H](NC(=O)CC#N)CC(C)(C)C1	4323529	DOQDNMZNLGZKFI-NXEZZACHSA-N	208.305	2.231	30	40	BEEB	
CCC/C=N\NS(=O)(=O)c1ccc(C)cc1	5081747	VRLJPVIFJPADLT-XFXZXTDPSA-N	240.328	2.059	30	40	BEEB	
Cc1cc(C(F)(F)F)n(C[C@H](C)C#N)n1	12394924	FZIZOGCHDVGZEM-ZCFIWIBFSA-N	217.194	2.370	30	40	BEEB	
C=C(C)CNC1(C(=O)NCCC)CCCCC1	84756418	OANYLFOBBYLSOD-UHFFFAOYSA-N	238.375	2.381	30	40	BEEB	
COc1ccc(F)cc1[C@H](C)NCC#N	96491013	JCWCXMTWARVXNT-QMMMGPOBSA-N	208.236	2.008	30	40	BEEB	
N#Cc1cnccc1Nc1ccc2c(c1)OCO2	259771836	RKCNKNQVPJZVAO-UHFFFAOYSA-N	239.234	2.426	30	40	BEEB	
O/N=C(\Cl)c1ccnc(C(F)F)c1	514252414	ZBRROJVWLMWHSW-SDQBBNPISA-N	206.579	2.394	30	40	BEEB	
C#Cc1cc(C(=O)O)ccc1Br	604221606	LVOONLIEWFMYRH-UHFFFAOYSA-N	225.041	2.129	30	40	BEEB	
C/C(=N\O)c1cccc(OC(F)F)c1	57324150	UESLLYFSTNLUAZ-WUXMJOGZSA-N	201.172	2.486	30	40	BEEB	
N#CCN1CCC[C@@H]1c1ccc2c(c1)OCO2	65592503	YVOYEJZOMRXMRA-LLVKDONJSA-N	230.267	2.076	30	40	BEEB	
N#Cc1ccc(SCCCO)c(F)c1	83892799	BKYFICJMZNHKFY-UHFFFAOYSA-N	211.261	2.172	30	40	BEEB	
N#CCCN(Cc1ccccn1)CC(F)(F)F	84609985	LNZJMOHKPSBBHL-UHFFFAOYSA-N	243.232	2.360	30	40	BEEB	
CCc1c[nH]c(Sc2ccc(C#N)cn2)n1	96474624	HRFPKMBUZSNPSQ-UHFFFAOYSA-N	230.296	2.390	30	40	BEEB	
CC(C)Oc1c(N)cc(C#N)n1C(C)C	225874692	ODHVHGZGSJBZOW-UHFFFAOYSA-N	207.277	2.310	30	40	BEEB	
N/N=C(/c1ccccc1)c1cccc([N+](=O)[O-])c1	1675831	KLZKXERXMDLQPW-SQFISAMPSA-N	241.250	2.306	30	40	BEEB	
N#Cc1ccsc1NC(=O)c1ccccn1	3406845	XNEHUAKGYXQSBF-UHFFFAOYSA-N	229.264	2.267	30	40	BEEB	
CC(C)Cc1ccc([C@@H](C)C(=O)NO)cc1	5284667	BYPIURIATSUHDW-SNVBAGLBSA-N	221.300	2.494	30	40	BEEB	in-man
N#Cc1cccc(C(=O)Nc2ccccn2)c1	12538396	LXCFPZPEMIFCCG-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
COc1cc(C=O)ccc1OCCCC#N	13608901	XARODYKYONTRLF-UHFFFAOYSA-N	219.240	2.190	30	40	BEEB	
N#CCOc1ccc(Br)cc1C#N	13747824	PJLYKKIXDYCWFV-UHFFFAOYSA-N	237.056	2.223	30	40	BEEB	
CCC[C@H]1CCc2[nH]c(=O)c(C#N)cc2C1	43404391	VRGPJXPSLBUITF-VIFPVBQESA-N	216.284	2.152	30	40	BEEB	in-vitro
N#C[C@@H]1CC[C@H]2OC[C@H](c3ccccc3)N12	72207292	YYCQXHJPVNLKOU-YNEHKIRRSA-N	214.268	2.072	30	40	BEEB	
COc1ccc(F)cc1C#C[C@H](O)C(C)C	95633677	IMDUZBIZHUNBCS-LBPRGKRZSA-N	222.259	2.203	30	40	BEEB	
C=CCCN1CCC(Oc2ncc(C)cn2)CC1	653799113	MJOZTLDSZYHGFI-UHFFFAOYSA-N	247.342	2.204	30	40	BEEB	
CC(C)=NNC(=S)NCc1ccccc1	1462835	IOUPZCKFFLUDDL-UHFFFAOYSA-N	221.329	2.047	30	40	BEEB	
C=CC[N+](C)(C)CC(=O)c1ccccc1	1831783	CCCZWZHEYFEJKN-UHFFFAOYSA-N	204.293	2.132	30	40	BEEB	
O=C(/C=C/N1CCCCC1)C(F)(F)F	2566966	YRUDOVWQRCMGOY-QPJJXVBHSA-N	207.195	2.117	30	40	BEEB	
CC(/C=N/n1cnnc1)=C\c1ccccc1	4676876	TUAGATMTKGEPHX-YQQAFNMCSA-N	212.256	2.216	30	40	BEEB	
CCOc1ccc(C(=O)/C(C)=N/O)cc1	13375930	JBIRYUOLULHVHZ-XYOKQWHBSA-N	207.229	2.118	30	40	BEEB	
N#C[C@]12CCCC[C@H]1C[C@@H]1CCC[C@]1(C#N)N2N	19169417	LPUCJFQBIRHODF-IGQOVBAYSA-N	244.342	2.081	30	40	BEEB	
N#Cc1ccc(/C=C/C(=O)N2CCCC2)cc1	27000781	UBMRRTCJEKHUPK-BQYQJAHWSA-N	226.279	2.194	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)c1ccc(C)cc1	40358235	HVIHUDOVDLTXMI-CYBMUJFWSA-N	216.284	2.417	30	40	BEEB	
C/N=C(/N[C@H](C)c1ccccn1)c1ccco1	69777913	KZIHOVXRNDEAGR-SNVBAGLBSA-N	229.283	2.402	30	40	BEEB	
N#Cc1cccnc1N1CCOC2(CCCC2)C1	96476895	UMIQQGAZYNFFQA-UHFFFAOYSA-N	243.310	2.103	30	40	BEEB	
N#Cc1ccc(F)c(C=O)c1Br	1772715689	PTTLPPPYUPVOFD-UHFFFAOYSA-N	228.020	2.272	30	40	BEEB	
O=C1CCCC(=O)C1=C1SCCS1	383964	YHASLRQFNBTSIH-UHFFFAOYSA-N	214.311	2.000	30	40	BEEB	
C[C@H]1C2=C(CC(C)(C)CC2=O)NC(=S)[C@H]1C#N	497106	QFQJDPSEYXZOSD-SFYZADRCSA-N	248.351	2.336	30	40	BEEB	
Cc1cccc(C#N)c1I	28278655	VYCRRPBJJWSSTA-UHFFFAOYSA-N	243.047	2.471	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)CCCc1ccccn1	71903881	BDECGQSVYCLGGR-CQSZACIVSA-N	245.326	2.213	30	40	BEEB	
C[C@@](O)(CNc1ccc(C#N)cn1)C1CCCC1	71904257	TWHJXNKUMSZSML-CQSZACIVSA-N	245.326	2.306	30	40	BEEB	
C[C@@H](CC(=O)O[C@H](C)C#N)c1ccncc1	84636854	NEQQXOGJQWPILH-VHSXEESVSA-N	218.256	2.030	30	40	BEEB	
CCCCOCC(=O)N(CC#N)c1ccccc1	84746675	OHCPEKBTPQFLGB-UHFFFAOYSA-N	246.310	2.360	30	40	BEEB	
C#CCn1cc(-c2ccc(OC)cc2)cn1	85391530	ODXRSJIAJFDZKA-UHFFFAOYSA-N	212.252	2.192	30	40	BEEB	
C=CCN1C(=O)N[C@](C)(CCC=C(C)C)C1=O	89914115	LQGODCKKVDDHTK-CYBMUJFWSA-N	236.315	2.229	30	40	BEEB	
N#C[C@@]12CCCC[C@H]1C[C@H]1CCC[C@@]1(C#N)N2N	102667495	LPUCJFQBIRHODF-CRWXNKLISA-N	244.342	2.081	30	40	BEEB	
C=CCC[C@H](C)N[C@H]1CC[C@@H](CO)CC1	134929364	PNOZXUVFNKPWKC-AVGNSLFASA-N	211.349	2.482	30	40	BEEB	
CC(C)(C)C#CSc1nsc(N)n1	257309712	UCBVPTZTVSIYRE-UHFFFAOYSA-N	213.331	2.219	30	40	BEEB	
C[C@@H](Cc1ccco1)N1CCC(C#N)CC1	575606322	IDGIXTMFCQSSOV-NSHDSACASA-N	218.300	2.446	30	40	BEEB	
C=CCOC[C@H]1CO[C@H]([C@H]2CC=CCC2)O1	1690892	AOXFJTAWJREIAS-AVGNSLFASA-N	224.300	2.287	30	40	BEEB	
CCCCNC(=S)N/N=C/c1ccc(C)o1	3289419	UPCJNVWUXAXRDG-MDWZMJQESA-N	239.344	2.186	30	40	BEEB	
C#CCNC(=O)c1cc2cc(Cl)ccc2o1	22762672	BTVYFFOUACALAU-UHFFFAOYSA-N	233.654	2.449	30	40	BEEB	
C[C@H]1CN([C@@H](C#N)c2ccc(F)cc2)CCO1	41097122	SWVKWQQXMYMFBB-GWCFXTLKSA-N	234.274	2.111	30	40	BEEB	
C=CCC[C@H]1CC(=O)N1C(=O)OC(C)(C)C	72481916	CJYHNFUBVXDEOT-VIFPVBQESA-N	225.288	2.489	30	40	BEEB	
C=C(C)CN1CCC(N[C@H](CC)COC)CC1	96477255	NOQKUVGPPQFGEP-CYBMUJFWSA-N	240.391	2.042	30	40	BEEB	
CC[C@@]12CN(C(=O)OC(C)(C)C)CC[C@H]1O2	252481979	CWGZAHSXOFAPMZ-BXKDBHETSA-N	227.304	2.175	30	40	BEEB	
C=CCn1c(SCO)nnc1-c1ccccc1	376905	OJJBACFBHRFSNB-UHFFFAOYSA-N	247.323	2.173	30	40	BEEB	
C=CCn1nnnc1-c1cccc(Cl)c1	1384981	ORNHPUUAFWYNHA-UHFFFAOYSA-N	220.663	2.180	30	40	BEEB	
CSC(SC)=C(C(C)=O)C(C)=O	3137606	XWXZIOSTOJKWSB-UHFFFAOYSA-N	204.316	2.102	30	40	BEEB	biogenic,in-vitro
C=CCNC(=O)NCc1cccc2cccnc12	68885865	ONFJCBJTLOIZCS-UHFFFAOYSA-N	241.294	2.220	30	40	BEEB	
CC(C)(C)n1ncc(C#N)c1Br	72190595	SGLAHROBEUJHFC-UHFFFAOYSA-N	228.093	2.272	30	40	BEEB	
COc1ccc([C@@H]2C[C@@H]2C=O)c(OC)c1	96530131	DLHYERQLMUTRAK-LDYMZIIASA-N	206.241	2.006	30	40	BEEB	
COc1cc(/C=N/Nc2nccs2)ccc1O	4038830	DPGFFIZIAYAZFE-NTUHNPAUSA-N	249.295	2.303	30	40	BEEB	
O=C1C=C(NNC(=S)c2ccccc2)CCC1	5602279	MGYAUXBBTQNKHJ-UHFFFAOYSA-N	246.335	2.093	30	40	BEEB	
C/N=C(\NC)NCc1ccc(Cl)cc1Cl	57887245	DAXYFCRPZQMLRV-UHFFFAOYSA-N	246.141	2.288	30	40	BEEB	
CCC[C@](C)(C#N)NC(=O)c1cccc(C#N)c1	96009669	YDKUSEXCIVJOLA-CQSZACIVSA-N	241.294	2.370	30	40	BEEB	
CN(Cc1cccnc1)Cc1ccc(C#N)o1	97113595	CTYTVBYHWMRIKT-UHFFFAOYSA-N	227.267	2.178	30	40	BEEB	
CCCCCn1nc(CC)c(C#N)c1N	225835769	SBTBSGRSBDLUKH-UHFFFAOYSA-N	206.293	2.090	30	40	BEEB	
C[C@@H](C#N)OCC(F)(F)C(F)(F)F	308019951	NAFVSOZLYSQMND-BYPYZUCNSA-N	203.110	2.113	30	40	BEEB	
N#Cc1cccc(OCC2CC(F)(F)C2)n1	585655116	SFEJFRWQTKMOEP-UHFFFAOYSA-N	224.210	2.377	30	40	BEEB	
C=C[C@@H](c1ccccc1)[C@@H](C(=O)OC)N(C)C	28628881	LMNXDEKLWOEQHI-STQMWFEESA-N	233.311	2.059	30	40	BEEB	
C=CCCC(=O)NCc1nc2ccc(F)cc2[nH]1	78963763	GDCUXAQCQKQOHZ-UHFFFAOYSA-N	247.273	2.284	30	40	BEEB	
CCC(CC)S(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1C	84727692	BGBDQVICDOVDQP-IONNQARKSA-N	233.333	2.117	30	40	BEEB	
COC(=O)c1cccc2c(C#N)cccc12	346172	FBGJWKLTPFWKOU-UHFFFAOYSA-N	211.220	2.498	30	40	BEEB	
CCCCCCCCOC(=O)NCCO	1598775	LECUSCQDWHACFL-UHFFFAOYSA-N	217.309	2.065	30	40	BEEB	
Cc1nnc(C)n1/N=C/c1c[nH]c2ccccc12	7778607	WXGSQEGFESXEQI-OVCLIPMQSA-N	239.282	2.258	30	40	BEEB	
C/C(O)=N/c1nc(-c2ccc(F)cc2)n[nH]1	28680976	HUJMZUZAXUMJKF-UHFFFAOYSA-N	220.207	2.219	30	40	BEEB	
N#Cc1ccc(Oc2cccc(N)c2)nc1	36667196	LRRQLOGRXRSCCT-UHFFFAOYSA-N	211.224	2.328	30	40	BEEB	in-vitro
CCN(CCNCc1cccc(C#N)c1)C1CC1	71854220	WUPBSUMDYBRFQH-UHFFFAOYSA-N	243.354	2.132	30	40	BEEB	
C#CCOC(=O)c1cc(Cl)c2[nH]cnc2c1	73633960	INNWJWCCRFNSRM-UHFFFAOYSA-N	234.642	2.006	30	40	BEEB	
COC(=O)C(C)(C)c1ccc(C#N)cc1	98178809	FFCALCDCZITJBM-UHFFFAOYSA-N	203.241	2.009	30	40	BEEB	in-vitro
CC(C)[C@H](C)NC(=O)COc1ccccc1C#N	3602015	MNZJEKHBOVCUKD-NSHDSACASA-N	246.310	2.098	30	40	BEEB	
N#CCOC(=O)c1cccc(-n2cccc2)c1	6830578	KYQVTKGOPKXNCJ-UHFFFAOYSA-N	226.235	2.158	30	40	BEEB	
Cc1nc2ccccc2c(C(=O)O)c1C#N	26506512	PVRZKUZRUQVJFS-UHFFFAOYSA-N	212.208	2.113	30	40	BEEB	
CN(C(=O)CC(C)(C)C)C1(C#N)CCC1	67683334	FANUCCGZJRQHDB-UHFFFAOYSA-N	208.305	2.327	30	40	BEEB	
C=CC[C@H](CC=O)NC(=O)OC(C)(C)C	72482010	QGRRVDYWVKZMFB-SECBINFHSA-N	213.277	2.045	30	40	BEEB	
CCOC(=O)[C@@H](C#N)[C@@H]1C[C@@H]2CC[C@@H]1C2	100332325	XQMXGJZFEYPEDM-DBIOUOCHSA-N	207.273	2.125	30	40	BEEB	
CCOC(=O)C(Cl)=NNc1ccccc1F	252481357	CJTBOQSRJXKXAA-UHFFFAOYSA-N	244.653	2.353	30	40	BEEB	
N#Cc1ccc([C@H]2NC(=O)c3ccccc3N2)cc1	90855	ZHVFWULFBNJVQA-CQSZACIVSA-N	249.273	2.412	30	40	BEEB	
O=C1C=C(Cl)C(=NCl)C(Cl)=C1	156814	MGTYMAUZBFMCKS-UHFFFAOYSA-N	210.447	2.409	30	40	BEEB	
CCCCCCCCCCOC[C@@H](O)CN	1846239	GZIZSEZACLNKGZ-ZDUSSCGKSA-N	231.380	2.463	30	40	BEEB	in-man
CN(C)/C=N/c1c(C=O)[nH]c2ccccc12	4113388	KVFADAWUBWXUNR-MDWZMJQESA-N	215.256	2.202	30	40	BEEB	
N#Cc1ccccc1OC1CCC(N)CC1	55143626	LTEMWCFRFHNACF-UHFFFAOYSA-N	216.284	2.207	30	40	BEEB	in-vitro
CC[C@H](C)/N=C(/N)NCc1cccc(C)c1	58308738	SIQMOKCPMSHNHK-NSHDSACASA-N	219.332	2.198	30	40	BEEB	
C#CCOC(=O)c1ccc(-c2ccc(N)cc2)o1	73640324	PNAJIPBEFUWQKZ-UHFFFAOYSA-N	241.246	2.319	30	40	BEEB	
C=CCN(CC(=O)O)C(=O)c1cc(C)cc(C)c1	92463208	NWUUJKZUVFMWRD-UHFFFAOYSA-N	247.294	2.016	30	40	BEEB	
N#CCC1(COC(=O)c2ccoc2)CC1	96442771	GLXVJBQBCOAHSF-UHFFFAOYSA-N	205.213	2.130	30	40	BEEB	
CC(C)Cn1ncc(C#N)c1Br	218306889	AILWDKAVQOVRRX-UHFFFAOYSA-N	228.093	2.173	30	40	BEEB	
Cc1cc(C#N)c(C)n1Cc1ccccn1	223699793	MNWHJLHACVSXRR-UHFFFAOYSA-N	211.268	2.420	30	40	BEEB	
CC(C)Cn1nc(C(C)(C)C)c(C#N)c1N	225834178	LMSNIJGNXXNJEN-UHFFFAOYSA-N	220.320	2.290	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1ncncc1F	1775977910	YPQZGZDRABFPJT-AOOOYVTPSA-N	219.263	2.303	30	40	BEEB	
C=C(C)c1nc2cc(OC)c(OC)cc2c(=O)o1	70112	JNIADCJFNPIFOA-UHFFFAOYSA-N	247.250	2.238	30	40	BEEB	
Oc1ccc(/C=N/N=C/c2ccco2)c(O)c1	1709381	ISYYCVGFJSIOIJ-FNCQTZNRSA-N	230.223	2.144	30	40	BEEB	
C/C=C(C)/C=N\Nc1ccc([N+](=O)[O-])cn1	31555106	XGZWMLBCQAUOQB-KGMYDQKRSA-N	220.232	2.354	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)Cc1cccc(F)c1	40357648	KPWXTVXRIKZYDH-CYBMUJFWSA-N	234.274	2.177	30	40	BEEB	
N#CCCCNC(=O)c1cc(F)c(F)c(F)c1	63006844	RQPTVEUGTSGJCA-UHFFFAOYSA-N	242.200	2.137	30	40	BEEB	
N#C[C@H](CO)Cc1ccccc1Br	63064101	KCISUDUDBUCQHJ-MRVPVSSYSA-N	240.100	2.124	30	40	BEEB	in-vitro
C[C@@H](NCC#N)C(C)(C)c1ccccc1	96491387	OETHATOFJATOCY-LLVKDONJSA-N	202.301	2.466	30	40	BEEB	
CC(C)n1c(C#N)cc(N)c1Br	225889263	NRCKWWHXLYFNBI-UHFFFAOYSA-N	228.093	2.285	30	40	BEEB	
N#Cc1cnn(Cc2cccc(Cl)c2)c1N	1090863	CEHOXZDMXBXPHL-UHFFFAOYSA-N	232.674	2.039	30	40	BEEB	
Cc1cc(C)n2c(=O)c3ccccc3nc2c1C#N	3192428	IITOOKPVTJYHBT-UHFFFAOYSA-N	249.273	2.336	30	40	BEEB	
O=C(CS)Nc1ccc(OC(F)F)cc1	5234508	XUSNYKTVXLEOMY-UHFFFAOYSA-N	233.239	2.156	30	40	BEEB	
CCCCC/C=N\Nc1nc(C)cc(O)n1	8617661	XQJXFRREHXVMNQ-GHXNOFRVSA-N	222.292	2.469	30	40	BEEB	
C#Cc1cc(C(F)(F)F)cc(C#N)c1N	43827683	OWGLZSBACPBEQK-UHFFFAOYSA-N	210.158	2.141	30	40	BEEB	
C=C(Cl)CN1CCN(CCC(C)C)CC1	47869907	BQZPCAAFTZMGSY-UHFFFAOYSA-N	230.783	2.403	30	40	BEEB	
C#CCNC(=O)N1C[C@H](C)[C@H]1c1ccccc1	72302932	WWYMWDLBILCGQJ-AAEUAGOBSA-N	228.295	2.022	30	40	BEEB	
CC(C)(C)C(=O)[C@@H](C#N)c1ccccn1	72594884	PVVSAEXOCUINMH-VIFPVBQESA-N	202.257	2.304	30	40	BEEB	
C=C(C)CN(CC)c1ccncc1[N+](=O)[O-]	89960947	ABPCJIHVGSPBCH-UHFFFAOYSA-N	221.260	2.392	30	40	BEEB	
CC#CCNC(=O)NC[C@H](C)c1cccs1	95447264	RMDIQIXVDPTABJ-JTQLQIEISA-N	236.340	2.174	30	40	BEEB	
C=C(Cl)CN(C)[C@@H]1CCN(C)[C@@H](C)C1	98018528	OFHVCSRHKIZOJZ-WDEREUQCSA-N	216.756	2.153	30	40	BEEB	
C#CCn1c(C)nc(-c2ccc(F)cc2)c1N	100761328	MHORWDWMPSNOPV-UHFFFAOYSA-N	229.258	2.213	30	40	BEEB	
CCO[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F	2043738	NPUHUJNJOILQJC-GSVOUGTGSA-N	244.106	2.174	30	40	BEEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCCCC1	5631008	IKOLZDMZXSLSMC-HEPGVISRSA-N	208.305	2.101	30	40	BEEB	
CN1CCc2c(C#N)c(Cl)nc(Cl)c2C1	20840628	LFIDGHPVULHBNN-UHFFFAOYSA-N	242.109	2.248	30	40	BEEB	
N#Cc1cccc(NC(=O)CC[C@H]2CCCO2)c1	40073481	YJSLBBVRYBJZSN-CYBMUJFWSA-N	244.294	2.456	30	40	BEEB	
C=CCNCc1cn(CC(=O)O)c2ccccc12	62717173	YWAVTLNSFLILSD-UHFFFAOYSA-N	244.294	2.002	30	40	BEEB	
COCC(C)(C)Nc1ccc(C#N)cc1[N+](=O)[O-]	79089667	WRVLZAFSSBFYMX-UHFFFAOYSA-N	249.270	2.303	30	40	BEEB	
C[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)CCC(C)(C)C	84686942	SRRQCAASHVZSJV-DTWKUNHWSA-N	247.360	2.365	30	40	BEEB	
COCC#CCOc1cccc(C)c1C	89688758	URJNERJTKUYTRM-UHFFFAOYSA-N	204.269	2.332	30	40	BEEB	
CCOc1ccc(C#CC[C@@H](C)O)cc1	95632092	SJUCSGVPVNIEBL-LLVKDONJSA-N	204.269	2.208	30	40	BEEB	
COc1ccc(C#C[C@@H](O)C(C)C)cc1F	95632237	QNMHSGSZHXHENG-GFCCVEGCSA-N	222.259	2.203	30	40	BEEB	
CCOc1ccc(/C=N\O)cc1OCC	100250365	OFCAPZRZWWAZEC-WQLSENKSSA-N	209.245	2.292	30	40	BEEB	
Cn1nc(Cc2ccccc2Cl)c(C#N)c1N	225829126	GBFYBAIYBQNEMW-UHFFFAOYSA-N	246.701	2.118	30	40	BEEB	
FC(F)(F)Oc1ccc(OC[C@H]2CO2)cc1	16158770	TZNVDWDKRCCSMR-VIFPVBQESA-N	234.173	2.363	30	40	BEEB	
C=CCOC(=O)/C=C\c1ccccc1OC	16892635	ZNGOAMXIOLMPAC-HJWRWDBZSA-N	218.252	2.438	30	40	BEEB	
C=CCc1ccccc1OC[C@H]1CCNC1	42772619	PTQHZQYGYJINTR-LBPRGKRZSA-N	217.312	2.403	30	40	BEEB	
COC(=O)[C@@H]1O[C@@]1(C)c1ccc(C)c(C)c1	59442371	SRNKYVMBDRUAEX-AAEUAGOBSA-N	220.268	2.090	30	40	BEEB	
Cc1cc(C)cc(-n2nc(C)c(C#N)n2)c1	62719963	ZIZQAGXNIJFAGO-UHFFFAOYSA-N	212.256	2.064	30	40	BEEB	
CCN(CC#N)C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1	68241113	BLFIEHHVECUJTB-OLZOCXBDSA-N	246.285	2.301	30	40	BEEB	
N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NN	95532027	MPERFEDBCKVKFR-NXEZZACHSA-N	240.266	2.103	30	40	BEEB	
N#C[C@@H](/N=N/c1ccc2ccccc2c1)C(N)=O	100435711	WIQNAEHWUZLDTQ-QIVXWBPLSA-N	238.250	2.301	30	40	BEEB	
COc1cccc(Oc2c(N)cc(C#N)n2C)c1	225883700	ARXKHFDZNIJJPM-UHFFFAOYSA-N	243.266	2.280	30	40	BEEB	
N#CCC1(c2ccccc2)OCCCO1	259243	KULNVNOYTGCXJO-UHFFFAOYSA-N	203.241	2.190	30	40	BEEB	
COc1cccc(C=C(C(C)=O)C(C)=O)c1	1625068	CGBBPMZXVQIRQI-UHFFFAOYSA-N	218.252	2.257	30	40	BEEB	
C=CCO[C@H](C)CC(C)(C)OC(C)=O	2193589	PJQRXKYABKWGTO-SECBINFHSA-N	200.278	2.309	30	40	BEEB	
CCOc1ccc(/N=C2/NCCS2)cc1	13835939	NYPSBGMCQHLKQL-UHFFFAOYSA-N	222.313	2.409	30	40	BEEB	in-vitro
CCN(CC)c1ccc(NN=C(C#N)C#N)cc1	16678542	DFEBKVZMYUNYJF-UHFFFAOYSA-N	241.298	2.348	30	40	BEEB	
CC1(C)CC(=O)C=C(Nc2cccnc2N)C1	20445897	IAFKJYCPKXQNIU-UHFFFAOYSA-N	231.299	2.349	30	40	BEEB	
C[C@H](NC[C@@H](C#N)CCC#N)c1ccccn1	23675595	QJQHNLFTAFKISJ-NWDGAFQWSA-N	228.299	2.176	30	40	BEEB	
N#Cc1ccc2c(Br)c[nH]c2n1	44712830	YXFKZTYCGLIROR-UHFFFAOYSA-N	222.045	2.197	30	40	BEEB	
C=CCN1CCC(N[C@H](C)c2cccnc2)CC1	92746976	GFBUJNLXZPKGQI-CYBMUJFWSA-N	245.370	2.383	30	40	BEEB	
CCOC(=O)/C=C1/Nc2ccccc2SC1=O	101505258	LMOVKBDIDGBDSC-VQHVLOKHSA-N	249.291	2.178	30	40	BEEB	
C[C@H]1C=CC=C[C@H]2C[C@@H]1C(C#N)(C#N)C2(C#N)C#N	104283980	DOCDVFWWPJEXAC-AVGNSLFASA-N	248.289	2.452	30	40	BEEB	
CCc1cccc2c1N(C)C(=O)[C@@H]2CC#N	218747638	CIPKTQICQNPBQN-LLVKDONJSA-N	214.268	2.223	30	40	BEEB	
CC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(F)c1	273566	JMOYLHVDZXBMBU-GFCCVEGCSA-N	248.257	2.043	30	40	BEEB	
CO/N=C(\O)[C@@H]1CCCN1Cc1ccccc1	49478395	NXNJFACNMCLURA-LBPRGKRZSA-N	234.299	2.169	30	40	BEEB	
CC[C@H](C)NC(=O)Nc1cc(C#N)ccc1OC	50107654	URXYKYYMBMDNND-VIFPVBQESA-N	247.298	2.487	30	40	BEEB	
C=CCOc1ccc2c(c1)C(C)(C)C(=O)N2	85393717	HHFZKBRQSPHGLX-UHFFFAOYSA-N	217.268	2.481	30	40	BEEB	
C#C[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1	244947620	DTHXBYFRDCALDU-UWVGGRQHSA-N	209.289	2.313	30	40	BEEB	
CN(C)N/C(=C\C(=O)C(F)(F)F)C(C)(C)C	408952392	KFVOYXIEBAXEBF-SREVYHEPSA-N	238.253	2.114	30	40	BEEB	
CCOC(=O)[C@H]1C(C)=CC(=O)C[C@H]1c1ccco1	507950	RTSFZIIUQRGIAA-AAEUAGOBSA-N	248.278	2.462	30	40	BEEB	
C=CCNC(=S)NCCCc1ccccc1	6185918	JGHYVYQTODUPNS-UHFFFAOYSA-N	234.368	2.269	30	40	BEEB	
N#Cc1cccnc1N1CCCCCC1	19200439	SBQJQAQUDMTPLD-UHFFFAOYSA-N	201.273	2.334	30	40	BEEB	
CC[C@@](C)(NCC#N)c1nc(C)cs1	72863503	MFMIBRJOVYFRKB-SNVBAGLBSA-N	209.318	2.190	30	40	BEEB	
C#CCNc1ccccc1CN(CC)C(C)=O	85272236	JSJZWELWEWCCMX-UHFFFAOYSA-N	230.311	2.100	30	40	BEEB	
C#C[C@H](OC(=O)c1ccc2c(c1)CCO2)C1CC1	89261391	IOWGWCUMMFEDHH-ZDUSSCGKSA-N	242.274	2.190	30	40	BEEB	
C=CCc1cc(C(=O)N(C)C)ccc1OC	140926445	QCQCTHFLVKWNGA-UHFFFAOYSA-N	219.284	2.126	30	40	BEEB	
O=CCCc1ccc(C(F)(F)F)nc1	166397515	MLVZJOGSNNWAFI-UHFFFAOYSA-N	203.163	2.232	30	40	BEEB	
CCC[C@H](C)OC(=O)c1c[nH]c(C#N)c1	191657436	SVRDARMLDAZZMR-QMMMGPOBSA-N	206.245	2.232	30	40	BEEB	
C#CC[C@@H](C)NC(=O)N[C@H](CC)CC=C	252482462	DGHBNRPTYSYZMU-GHMZBOCLSA-N	208.305	2.052	30	40	BEEB	
CC=NOS(=O)(=O)c1c(C)cc(C)cc1C	299888528	NBMHKMNFNYWSBA-UHFFFAOYSA-N	241.312	2.323	30	40	BEEB	
C=CCNc1ccccc1N(C=O)CC=C	2518770	FXFLXXMNMXODNM-UHFFFAOYSA-N	216.284	2.433	30	40	BEEB	
C=CCNC(=O)Cc1c(F)cccc1Cl	47871285	ZFJOPGWFOXCTSO-UHFFFAOYSA-N	227.666	2.324	30	40	BEEB	
CC[C@@]1(c2ccccc2)O[C@@]1(C)C(=O)OC	59442425	GLUXPXDMIYJSCD-STQMWFEESA-N	220.268	2.254	30	40	BEEB	
C=CCNC(=O)CSCC1CCCC1	95940646	QGUGNESPRJOCTM-UHFFFAOYSA-N	213.346	2.212	30	40	BEEB	
CC[C@H]1CCC[C@H](CN2CCN(CC#N)CC2)C1	97372964	NSRJMPYFDGRBMZ-GJZGRUSLSA-N	249.402	2.344	30	40	BEEB	
CCC1(C/N=C(\N)N(C)C)CCCCC1	195563413	KGSNAXALVMMHDE-UHFFFAOYSA-N	211.353	2.223	30	40	BEEB	
N#CCSc1nnc(-c2ccccc2)o1	3531836	YTKQDBXNANPMCU-UHFFFAOYSA-N	217.253	2.352	30	40	BEEB	
O=C(O/N=C1/CCCc2occc21)C1CC1	6244387	QGKAIRNBQRQXOS-RAXLEYEMSA-N	219.240	2.273	30	40	BEEB	
O=C(O)C(=O)/C=C\c1ccc(Cl)cc1	12416420	RVSPZCGKZYTJOA-UTCJRWHESA-N	210.616	2.007	30	40	BEEB	
C=CCNC(=S)N1[C@@H](C)CCC[C@H]1C	13826944	KEIBGRPAMMGYOH-AOOOYVTPSA-N	212.362	2.310	30	40	BEEB	
C#C[C@](F)(OC(F)(F)F)C(F)(F)F	16125636	HQPCTDDXVZWXGW-VKHMYHEASA-N	210.048	2.384	30	40	BEEB	
CC/C(C)=N\NS(=O)(=O)c1ccc(C)cc1	17160312	NSCLRGGRCZEJCM-BENRWUELSA-N	240.328	2.059	30	40	BEEB	
C#CC(C)(C)NCCC(=O)C1=CCCC1	19626607	SFPSMDSDLDLIEF-UHFFFAOYSA-N	205.301	2.057	30	40	BEEB	
Cc1ccccc1[C@@H](C#N)N1CCO[C@H](C)C1	41097096	PGCUBZZIYFGVCR-TZMCWYRMSA-N	230.311	2.280	30	40	BEEB	
C=CCNC(=S)N1CCC[C@H]1c1ccncc1	42668195	AOWSFJSGKPEPJA-LBPRGKRZSA-N	247.367	2.279	30	40	BEEB	
CN(CC#N)Cc1ccc(Br)cc1	44296905	JDTAFUKPYZJMHI-UHFFFAOYSA-N	239.116	2.404	30	40	BEEB	
C=CCNc1c(Cl)ncnc1Cl	66323431	AIMWGTCYXNNWBU-UHFFFAOYSA-N	204.060	2.381	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@@]1(C)c1cccc(C)c1	91366889	RHONFGJSZIIVIF-AAEUAGOBSA-N	220.268	2.172	30	40	BEEB	
C[C@@H](CO)SCc1ccccc1C#N	96430346	FSKKJQMVRVPDIM-VIFPVBQESA-N	207.298	2.172	30	40	BEEB	
C[C@H](Nc1ccc(C#N)nc1)[C@H]1CCCOC1	97236043	FCQNMCSPQGUPHM-QWRGUYRKSA-N	231.299	2.180	30	40	BEEB	
N#Cc1ccncc1N1C[C@@H]2CCC[C@H]2C1	159827739	WLYCADFFHZFBAI-RYUDHWBXSA-N	213.284	2.190	30	40	BEEB	
C#CCN(CC#C)C(=O)Nc1ccc(Cl)cc1	1734853	RDRVGGLZHNTIPG-UHFFFAOYSA-N	246.697	2.440	30	40	BEEB	
C=C(C)CNC(=S)NN1[C@H](C)CCC[C@H]1C	6795015	AVVFHUATSXCLIB-GHMZBOCLSA-N	241.404	2.205	30	40	BEEB	
Cc1ccc2nc(C)c(N[C@H](C)C#N)n2c1	35616308	CEJCCNZZZWCRHI-SECBINFHSA-N	214.272	2.275	30	40	BEEB	
Cc1cccc([C@@H](C#N)N2CCO[C@H](C)C2)c1	41097104	UHSDVDYJNPRZDK-TZMCWYRMSA-N	230.311	2.280	30	40	BEEB	
C[C@H]1CN([C@@H](C#N)c2cccc(F)c2)CCO1	41194338	BNOBFCYHCQYVAN-GWCFXTLKSA-N	234.274	2.111	30	40	BEEB	
Cc1noc(C)c1CN(C)CCCC#N	51705770	KWIVHCRGTRVYDC-UHFFFAOYSA-N	207.277	2.027	30	40	BEEB	
CCCCn1nc(CC)c(CC)c(C#N)c1=O	65550554	BZQAEDNXJBAJOR-UHFFFAOYSA-N	233.315	2.040	30	40	BEEB	
N#C[C@H](C(=O)COC1CCCC1)c1ccccn1	76321410	OIVGJHITKVAEIR-LBPRGKRZSA-N	244.294	2.217	30	40	BEEB	
N#Cc1ccc(N2C[C@@H]3CC=CC[C@H]3C2)nc1	78371907	OXNBFIJWWFWEGK-STQMWFEESA-N	225.295	2.356	30	40	BEEB	
N#Cc1cccc(CS(=O)(=O)C2CCCC2)c1	78758127	NYLYXGKOFYKZPG-UHFFFAOYSA-N	249.335	2.416	30	40	BEEB	
N#CCc1cccc(Br)c1[N+](=O)[O-]	90367224	OMLBWKUPFVIBEF-UHFFFAOYSA-N	241.044	2.423	30	40	BEEB	
CO/N=C1\C[C@]2(C(=O)O)CC[C@]1(C)C2(C)C	103707916	YTCOFQCTENDHOM-VKXYGBLQSA-N	225.288	2.290	30	40	BEEB	
CCOC(=O)/C(C(C)=O)=C1\SC[C@@H](C)S1	46999	LOZGHGCWCNFEIM-CCAGBZRVSA-N	246.353	2.219	30	40	BEEB	
O=C1CCC/C1=C/Nc1ccccc1O	4675331	ZXJBGJKXHAGIPW-HJWRWDBZSA-N	203.241	2.441	30	40	BEEB	
C=CCOc1ccc(CNC)cc1OCC	6537880	BEQCQOBWOPPMMD-UHFFFAOYSA-N	221.300	2.370	30	40	BEEB	
CCCC[C@@H](C=O)NC(=O)OC(C)(C)C	13588585	OBMGXPJNZKYOQY-VIFPVBQESA-N	215.293	2.269	30	40	BEEB	in-vivo
C#CC[C@H](C(=O)C(C)(C)C)C(=O)C(C)(C)OC	20528616	CZZFLZWZKPYEEZ-SNVBAGLBSA-N	238.327	2.235	30	40	BEEB	
C[C@@H](NC[C@H](C#N)CCC#N)c1ccccn1	23675586	QJQHNLFTAFKISJ-NEPJUHHUSA-N	228.299	2.176	30	40	BEEB	
O/N=C(/c1ccc(F)cc1)c1ccc(O)cc1O	32502197	FXDXYHHBDWEWRN-SQFISAMPSA-N	247.225	2.464	30	40	BEEB	
Fc1c(F)c(F)c(C[C@H]2CO2)c(F)c1F	80440554	XHYZQFHWNNSAMZ-VKHMYHEASA-N	224.128	2.323	30	40	BEEB	
C=C(C)C(=O)OCc1ccc(C#N)cc1	3331689	JBAKIGABSFXXLS-UHFFFAOYSA-N	201.225	2.178	30	40	BEEB	
N#Cc1cc(N2CCCCC2)ccc1[N+](=O)[O-]	4774419	VQHNRSWQEXMRKH-UHFFFAOYSA-N	231.255	2.457	30	40	BEEB	
C=C(C(=O)OCC)[C@@H](O)c1ccc(Cl)cc1	19835998	NNHUQKFCUMXZJD-LLVKDONJSA-N	240.686	2.493	30	40	BEEB	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12	31165899	DCKYPAZZUYXYTC-SCGWIAOYSA-N	248.322	2.500	30	40	BEEB	biogenic,in-vitro
N#CCCOc1ccc(F)c(F)c1F	95733852	YCMCDSRSQPUGII-UHFFFAOYSA-N	201.147	2.396	30	40	BEEB	
Cn1ncnc1SCc1cc(F)ccc1C#N	97375654	POGQTOBDTOSDLR-UHFFFAOYSA-N	248.286	2.118	30	40	BEEB	
COc1cc(Cl)c(C#N)cc1[N+](=O)[O-]	142782179	CLOACVSHTQPHKC-UHFFFAOYSA-N	212.592	2.128	30	40	BEEB	
Cc1c(C#N)c(N)n(CCCOC(C)C)c1C	225890499	UWRGFZUQDNVKKK-UHFFFAOYSA-N	235.331	2.374	30	40	BEEB	
COc1ccc(C#N)c(OC)c1Br	258336475	POIHJVLHCRGRQW-UHFFFAOYSA-N	242.072	2.338	30	40	BEEB	
N#Cc1cnc(OC(F)F)c(Br)c1	306341733	DMVZVRLGLOPSCP-UHFFFAOYSA-N	249.014	2.317	30	40	BEEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C1CC1	1568761	NWDSUOFLOXFSEW-ORCRQEGFSA-N	216.236	2.408	30	40	BEEB	
N#Cc1cnn2c1N[C@H](C1CC1)C[C@H]2C(F)F	2784109	BSMBRDPGPIBJAJ-IUCAKERBSA-N	238.241	2.155	30	40	BEEB	
O=[N+]([O-])c1ccccc1C#Cc1ccccn1	3845010	PHVUSNDFFJPQPI-UHFFFAOYSA-N	224.219	2.390	30	40	BEEB	biogenic,in-vitro
C(=N/Nc1nncc2ccccc12)\c1ccncc1	6287616	YINTUGUZCWKXEU-CXUHLZMHSA-N	249.277	2.471	30	40	BEEB	
N#CCCN1CCC[C@@H]1C(=O)Nc1ccccc1	25949795	CRUMGJXKQVETSL-CYBMUJFWSA-N	243.310	2.003	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@@]1(C)c1ccc(C)cc1	33839276	RJQNJKOCFCXTHZ-AAEUAGOBSA-N	220.268	2.172	30	40	BEEB	endogenous,in-man
C=CCN1C(=O)C(C)(C)COc2ccc(N)cc21	34936224	XOOKJZGSTNTZFK-UHFFFAOYSA-N	246.310	2.206	30	40	BEEB	
O=C(NCC#Cc1ccccc1)c1ccco1	49315363	IWYNDCRMQSMFNB-UHFFFAOYSA-N	225.247	2.061	30	40	BEEB	
CCO/C=C/C(=O)c1ccc(C#N)cc1	82545882	ICKIIUKTKIVQTG-BQYQJAHWSA-N	201.225	2.291	30	40	BEEB	
C/C(=N\O)c1c(C)nc2ccc(Cl)cn12	100922809	KFCDRRLTBWPCDW-NTUHNPAUSA-N	223.663	2.494	30	40	BEEB	
C=CCN/C(S)=N/N=C/c1ccccc1OC	6182565	LOEKHCDNDHSPRP-NTEUORMPSA-N	249.339	2.091	30	40	BEEB	
C[C@@H](C#N)N1CCN(c2ccc(Cl)cc2)CC1	31666654	XFGZFTLVXXQNMP-NSHDSACASA-N	249.745	2.374	30	40	BEEB	
Cc1ccc(Cl)cc1-n1ncc(C#N)c1N	33464819	CHQCWGHRXSCKCM-UHFFFAOYSA-N	232.674	2.288	30	40	BEEB	
N#Cc1cc(C(F)(F)F)cc2c1CCNC2	44136852	CLFUZJHVOPEILW-UHFFFAOYSA-N	226.201	2.223	30	40	BEEB	in-vitro
CCCCCCCC(=O)N1CCCNCC1	59082147	WEAWKCSUTRFBHY-UHFFFAOYSA-N	226.364	2.169	30	40	BEEB	
N#CC1(c2ccc(Br)nc2)CC1	90562326	GPEPQUOJSLPUNB-UHFFFAOYSA-N	223.073	2.399	30	40	BEEB	
Cc1ccc(NC(=O)NC[C@@H](C)C#N)s1	96454124	GNBLZORQASTSLZ-ZETCQYMHSA-N	223.301	2.338	30	40	BEEB	
C=CCN1CC(O)=C(c2nc(C)cs2)C1=N	101248048	MBCBPDQOULABPU-UHFFFAOYSA-N	235.312	2.199	30	40	BEEB	
Cc1c(C#N)c2ncnc(N)c2n1-c1ccccc1	551026	HPBZURXTTWCVKJ-UHFFFAOYSA-N	249.277	2.183	30	40	BEEB	
N#Cc1ccc(C(=O)O[C@H]2CCCCC2=O)cc1	3297457	NFLYAQOTVDFJKE-ZDUSSCGKSA-N	243.262	2.227	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@H]1C=CC(=O)[C@]21C	4900003	IFXGCKRDLITNAU-MELAJVIPSA-N	246.306	2.276	30	40	BEEB	
O/N=C\c1c2c(cc3c1CCC3)CCC2	6003289	QIUDNTNVDYAZPN-ZSOIEALJSA-N	201.269	2.472	30	40	BEEB	
Cc1cs/c(=N\N=C/c2cccc(O)c2)[nH]1	33377726	SCAUFZGCZRVLHK-SDQBBNPISA-N	233.296	2.025	30	40	BEEB	
N#Cc1cnn(-c2ccccc2)c1Cl	37408013	PUSZKFPOUNLXFN-UHFFFAOYSA-N	203.632	2.397	30	40	BEEB	in-vitro
CC[C@@H](C)/N=C(/N)NCc1ccc(OC)c(C)c1	69770166	WSCMZSPUNUWFSK-LLVKDONJSA-N	249.358	2.206	30	40	BEEB	
CC[C@H](C)[C@](C)(O)CN[C@H]1CCC[C@@H](C#N)C1	252480078	BUERJAFMGPFVPK-RFQIPJPRSA-N	238.375	2.455	30	40	BEEB	
N#Cc1sc2nc3c(cc2c1N)C(=O)CCC3	535875	XQZWTOJYBCLZLE-UHFFFAOYSA-N	243.291	2.269	30	40	BEEB	
C#CCN1C(=O)S/C(=C\c2ccccc2)C1=O	1138051	QVBZDAIQYYRIMZ-LUAWRHEFSA-N	243.287	2.356	30	40	BEEB	
O=C(C[n+]1ccccc1)C1CCCCC1	1598878	YZDDYFIVAHJOHK-UHFFFAOYSA-N	204.293	2.124	30	40	BEEB	
C=CCNC(=O)[C@@H](CC)Oc1ccccc1C	20040448	GGNIHJBJZPUCCW-GFCCVEGCSA-N	233.311	2.455	30	40	BEEB	
Cc1cc(CNc2ccc(C#N)cc2)no1	22250642	RYYPXSBECXXZOB-UHFFFAOYSA-N	213.240	2.467	30	40	BEEB	
N#Cc1cccc(NC(=O)CC2CC2)c1	47846295	HMNTZFJVJYBRDD-UHFFFAOYSA-N	200.241	2.297	30	40	BEEB	in-vitro
N#CCSc1nccc(C(F)(F)F)n1	68371778	WIHBJMVRAOPARD-UHFFFAOYSA-N	219.191	2.111	30	40	BEEB	
C#CC[C@@H](C)NCc1cnn(-c2ccccc2)c1	78932785	LKCSLHNKWBBVIR-CYBMUJFWSA-N	239.322	2.374	30	40	BEEB	
N#Cc1ccc(I)s1	85224367	DCTRQPYCGCNWBN-UHFFFAOYSA-N	235.049	2.224	30	40	BEEB	
Cc1cc(N2CCCC2)c(C#N)c(C)n1	95418986	JXARUDCRNKKRDZ-UHFFFAOYSA-N	201.273	2.170	30	40	BEEB	
CCCCCCCO[C@H]1CCS(=O)(=O)C1	100747707	PXFIJODNNVGWBC-NSHDSACASA-N	234.361	2.161	30	40	BEEB	
C=CCNC(=O)Nc1ccc2c(c1)nc(C)n2C	409123060	DLQULKLKAAYIIH-UHFFFAOYSA-N	244.298	2.189	30	40	BEEB	
C=CCNC(=O)NCC1(c2ccsc2)CC1	1888913532	VIKMASMIWIVZEF-UHFFFAOYSA-N	236.340	2.265	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@H]1C=CC(=O)[C@@]12C	4900004	IFXGCKRDLITNAU-DBIGVJDZSA-N	246.306	2.276	30	40	BEEB	
Cc1cc(C(=O)Nc2cccc(C#N)c2)no1	12693672	WHICWFMNWVUVGY-UHFFFAOYSA-N	227.223	2.107	30	40	BEEB	
CC[C@H](C)[C@@H](C#N)NC(=O)OC(C)(C)C	39093712	FZTVKXQXWQJUTR-DTWKUNHWSA-N	212.293	2.449	30	40	BEEB	
N#CC1(NC(=O)c2cccnc2)CCCCC1	40216385	HZMCWZBFEZDFDJ-UHFFFAOYSA-N	229.283	2.038	30	40	BEEB	
Cc1nc(C(=O)N2CCC[C@H](C)C2)ccc1C#N	40505889	IJERIXNBXGZUAG-JTQLQIEISA-N	243.310	2.134	30	40	BEEB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@H]1CO1	72207783	FYZRNCWGRLEQQV-NXEZZACHSA-N	227.304	2.175	30	40	BEEB	
C/N=C(/NCc1ccccc1Cl)NC1CC1	78748059	DPGATTSYVIJPMN-UHFFFAOYSA-N	237.734	2.167	30	40	BEEB	
C=CCn1nc(-c2ccc(C(=O)O)o2)cc1C	85392426	HJCUJDPVKQZYPC-UHFFFAOYSA-N	232.239	2.336	30	40	BEEB	
C=C(C)C(=O)OC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100024772	OOIBFPKQHULHSQ-BCVKRFQSSA-N	236.311	2.189	30	40	BEEB	
COC(=O)/C(Cl)=N\Nc1cccc(Cl)c1	104498147	ZUXFYHWOWNTRDQ-MDWZMJQESA-N	247.081	2.477	30	40	BEEB	
N#Cc1n[nH]c(-c2cccc(Br)c2)n1	48819	QELMUXYSPFQBAE-UHFFFAOYSA-N	249.071	2.106	30	40	BEEB	
COC(=O)[C@@]12CCCCC1=CC(=O)CC2	1715912	YRYCLVQMRDJBRL-GFCCVEGCSA-N	208.257	2.009	30	40	BEEB	
COc1ccc2c(c1)C=C(C(C)=O)CO2	2001810	BEOYIJRGYVVEHY-UHFFFAOYSA-N	204.225	2.060	30	40	BEEB	
CC1=CC[C@@]23O[C@]2(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]13	4073892	CBRKCJOSZHRKFH-SFJACZDSSA-N	248.322	2.452	30	40	BEEB	biogenic
CC(=O)c1c(N)c(C#N)cn1-c1ccccc1	6857164	DXBJDJFTIYRKMP-UHFFFAOYSA-N	225.251	2.134	30	40	BEEB	
N#Cc1cc(Cc2cnc(N)s2)ccc1F	51638305	GKDMUNGCKHPJPG-UHFFFAOYSA-N	233.271	2.327	30	40	BEEB	in-vitro
COc1cc2ccnc(/C=N\O)c2cc1OC	103127389	DCGGNJBTNMNRGN-AUWJEWJLSA-N	232.239	2.060	30	40	BEEB	
C=C[C@@H](CC)OC(=O)c1cncc(F)c1	181216681	SIKPDHGZTIFEIX-JTQLQIEISA-N	209.220	2.342	30	40	BEEB	
C[C@H](C#N)OCC(F)(F)[C@@H](F)C(F)(F)F	1083811118	YLMPLZJTTZDVPU-RFZPGFLSSA-N	235.127	2.451	30	40	BEEB	
CN(C)/C=C/C(=O)c1c(F)cccc1F	139904	ROSHJWFSGZURNS-VOTSOKGWSA-N	211.211	2.223	30	40	BEEB	
Oc1cccc(/C=N\N=C\c2ccco2)c1	5030384	RXNRJMHRNSJVSW-NBPWYHHBSA-N	214.224	2.438	30	40	BEEB	
Cc1cc(C)nc(N/N=C2\C[C@@H]3C=CC[C@H]23)n1	7891164	ZKPKWTXPFZNMJW-LCNFYXSZSA-N	228.299	2.457	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Oc1ccc(C)cc1	24576485	ZYZXFFIGIFWTBB-LLVKDONJSA-N	219.284	2.065	30	40	BEEB	
C=CCNC(=O)COc1ccc(F)c(Cl)c1	40456832	XEPBIXZSJNYWLC-UHFFFAOYSA-N	243.665	2.160	30	40	BEEB	
Cn1cc(C(=O)/C=C/c2cccs2)cn1	49151436	ANPGBHVZKNJZCM-SNAWJCMRSA-N	218.281	2.378	30	40	BEEB	
CCc1c(C#N)c(Cl)nc2c1CN(C)CC2	96511124	ZHJXNULWZFIEGJ-UHFFFAOYSA-N	235.718	2.157	30	40	BEEB	
NC1=C(O)c2cccc3cccc(c23)C1=O	100294254	LFWCWFKXKIEFLZ-UHFFFAOYSA-N	211.220	2.221	30	40	BEEB	
CCCCNC(=O)c1ccc(C#N)cc1	6625935	BLFXAAJEVQDEPW-UHFFFAOYSA-N	202.257	2.088	30	40	BEEB	
CCOC(OCC)O/N=C\c1ccccc1	16923515	IIEQAIKUWUYJHO-RAXLEYEMSA-N	223.272	2.394	30	40	BEEB	
CCC(=O)Nc1ccc(/C(C)=N\O)cc1	19480473	OWJFSHAEWGJFKT-JYRVWZFOSA-N	206.245	2.233	30	40	BEEB	
Cc1ccc(C#N)cc1NC(=O)NC(C)C	50266762	WZAUDJIMLLFEGN-UHFFFAOYSA-N	217.272	2.397	30	40	BEEB	
CC[C@H](CC#N)NC(=O)NC1CCCCC1	54178243	HMANBQXHECHOGM-SNVBAGLBSA-N	223.320	2.311	30	40	BEEB	
C[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)CCC(C)(C)C	84686936	SRRQCAASHVZSJV-BDAKNGLRSA-N	247.360	2.365	30	40	BEEB	
C[C@@H]1C=CC=C[C@H]2C[C@@H]1C(C#N)(C#N)C2(C#N)C#N	104283975	DOCDVFWWPJEXAC-AGIUHOORSA-N	248.289	2.452	30	40	BEEB	
C=C1C(=O)O[C@@H]2CC3=CCC[C@@H](C)[C@@]3(C)[C@H](O)[C@H]12	526854	YCGJWERFZRIVQQ-ZSTIDAEKSA-N	248.322	2.211	30	40	BEEB	biogenic
C[C@H](C#N)OC(=O)c1c[nH]c2ccccc12	6115123	FRXFVWXIWXGZJX-MRVPVSSYSA-N	214.224	2.237	30	40	BEEB	
NC(=S)N/N=C\c1ccc(-c2ccccc2)o1	13114198	FIPAAZKBGLEFFX-ZSOIEALJSA-N	245.307	2.114	30	40	BEEB	
N#Cc1ccc(NC(=O)c2ccncc2)cc1	14025163	SZKDPJCRPBWUSB-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
O=CC1(c2ccccc2)CCC2(CC1)OCCO2	39188461	NWJJFBSWKAAPNW-UHFFFAOYSA-N	246.306	2.440	30	40	BEEB	
Cc1nnc(NCCCOC(C)C)c(C#N)c1C	44711352	KGXCMKCRPAJBRS-UHFFFAOYSA-N	248.330	2.192	30	40	BEEB	
CN(C(=O)c1cccc(C#N)c1)C1(C#N)CCC1	48265061	STVXSRCXXPVNHC-UHFFFAOYSA-N	239.278	2.077	30	40	BEEB	
O=C(O)c1ccc(/N=C2\NCCCS2)cc1	71289358	QFJZHINDQUDTCX-UHFFFAOYSA-N	236.296	2.099	30	40	BEEB	
C#CCOC(=O)CCn1ccc2ccccc21	73508411	SVYVELDIPUAYOQ-UHFFFAOYSA-N	227.263	2.208	30	40	BEEB	
C=CCCNc1cccc(Cl)c1C(N)=O	96427594	SJLWUYAVMCLTJW-UHFFFAOYSA-N	224.691	2.427	30	40	BEEB	
C=CC[C@H](C)NC(=O)N(CC)C[C@@H]1CCCO1	187542994	KGWJQMVDIWOORI-RYUDHWBXSA-N	240.347	2.162	30	40	BEEB	
C=CCN1CCC[C@H](c2ccc3cn[nH]c3n2)C1	257341475	ZKMWGFQIWNUYSF-LBPRGKRZSA-N	242.326	2.323	30	40	BEEB	
CN(N[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2)c1ccccc1	257345270	IVOVNBLLTFKAJN-CDLITICESA-N	245.326	2.256	30	40	BEEB	
C=CCN(CC=C)C(=O)Cc1ccc(OC)cc1	29286	FRTAHPVCVUYWFO-UHFFFAOYSA-N	245.322	2.438	30	40	BEEB	
CC(=O)O[C@H]1CCCC2=CC(=O)CC[C@@]21C	1766520	IZUFGEIDJGKEJU-STQMWFEESA-N	222.284	2.398	30	40	BEEB	biogenic
C#CC[N+](C)(CC#CC=C)Cc1ccccc1	1827020	DCWQKCLEHGONRL-UHFFFAOYSA-N	224.327	2.456	30	40	BEEB	
CCOC(=O)NC1=CC(=O)CC(C)(C)C1	4792337	JJHLJKGYVOSAHN-UHFFFAOYSA-N	211.261	2.006	30	40	BEEB	
Cc1c(I)cccc1C#N	39937523	ZCBCXMRTOKVFQF-UHFFFAOYSA-N	243.047	2.471	30	40	BEEB	
C=CCc1ccccc1OC[C@@H]1CCNC1	42772616	PTQHZQYGYJINTR-GFCCVEGCSA-N	217.312	2.403	30	40	BEEB	
CN(CC#N)C(=O)[C@@H]1C[C@@H]1c1ccccc1Cl	69893934	AYQUFJSSKXDHKU-GHMZBOCLSA-N	248.713	2.425	30	40	BEEB	
C#CCNC(=O)NC[C@@H](CC)CCCC	84742952	KKNCZYVVYBFTNH-NSHDSACASA-N	210.321	2.135	30	40	BEEB	
C=CCNc1ccc(C(=O)NCC)cc1C	89104201	UAICTRPDXSXNHP-UHFFFAOYSA-N	218.300	2.343	30	40	BEEB	
C#CCN[C@H](C)c1nc(C2CCCC2)no1	97374562	LCDCZOOUKUUSSB-SECBINFHSA-N	219.288	2.011	30	40	BEEB	
Cc1ccccc1-c1ccnc(/C(N)=N\O)c1	117576535	SRGFZUWMSCIZMX-UHFFFAOYSA-N	227.267	2.152	30	40	BEEB	
CCOC(=O)c1ccc(Cl)cc1C#N	214212966	WCBRMJPVXBSOCA-UHFFFAOYSA-N	209.632	2.388	30	40	BEEB	
CCc1ccc([C@H]2CNC[C@H]2C#N)cc1	238285152	IUFKSZCTVSOPAA-CHWSQXEVSA-N	200.285	2.076	30	40	BEEB	
N#Cc1cncc(Oc2ccccc2N)c1	685937773	QIXKLMNDXHDJMV-UHFFFAOYSA-N	211.224	2.328	30	40	BEEB	
COC(=O)c1scc(C#N)c1-n1cccc1	96195	FSMPSHGYRWWQMO-UHFFFAOYSA-N	232.264	2.197	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H]3O[C@@]3(C)[C@H]21	4024222	MFXYIKGJSJSAJT-MRWSCNBVSA-N	246.306	2.228	30	40	BEEB	biogenic
N#Cc1ccc(N2CCCCC2)c(N)c1	22124366	PLNSYDNPRKVZLP-UHFFFAOYSA-N	201.273	2.131	30	40	BEEB	
COc1cccc(-c2cc(CC#N)n[nH]2)c1	34535301	UJYJGJCTYZAFBC-UHFFFAOYSA-N	213.240	2.151	30	40	BEEB	
CC(C)c1ccc(N2CC(=O)[C@H](C#N)C2)cc1	72206631	OTUWZPLVBDYMFN-GFCCVEGCSA-N	228.295	2.339	30	40	BEEB	
C#CC[C@H](OC(=O)c1cc(C)nn1CC)C1CC1	79024012	TZHRMFQAGONKBY-ZDUSSCGKSA-N	246.310	2.170	30	40	BEEB	
C[C@@H](CC#N)N(C)Cc1ccc(F)cc1C#N	89894460	DXLGYDWGCFRERD-JTQLQIEISA-N	231.274	2.431	30	40	BEEB	
CN(C)/C=C1/Sc2ccccc2C1=O	100451911	KBSMWUKOZQJXOO-JXMROGBWSA-N	205.282	2.378	30	40	BEEB	
N#CCOc1ccc(C(F)(F)F)cn1	11535916	WBPSSPKKMLLIIU-UHFFFAOYSA-N	202.135	2.003	30	40	BEEB	
N#CC1(NC(=O)c2cccc(F)c2)CCCC1	12357021	MNYGBLDPTZZRAG-UHFFFAOYSA-N	232.258	2.392	30	40	BEEB	
N#C[C@@H]([C@H](O)c1ccccc1)N1CCCCC1	31760416	VVOLPFYPCCYZQQ-UONOGXRCSA-N	230.311	2.098	30	40	BEEB	
C#C[C@H](/C=C\C)OC(=O)c1ccccc1C(=O)O	33364733	KDTMZPJUCMQOPB-WXGCRTCVSA-N	244.246	2.120	30	40	BEEB	
N#C[C@@H](NC(=O)c1cccs1)c1cccnc1	49831326	SZQJDUXGPTUPEZ-SNVBAGLBSA-N	243.291	2.138	30	40	BEEB	
CCC[C@H](O)CNc1c(F)cc(C#N)cc1F	71900408	KLLWFPSRSQSYQI-VIFPVBQESA-N	240.253	2.409	30	40	BEEB	
CCNc1cc(C(F)(F)F)cnc1C#N	95829747	VDCAPHVFTRFGIH-UHFFFAOYSA-N	215.178	2.404	30	40	BEEB	
C=C(C)COc1ncc(C)cc1[N+](=O)[O-]	96451059	PSEMWOQNVWNRHP-UHFFFAOYSA-N	208.217	2.253	30	40	BEEB	
N#Cc1ccc(N2CCCCC2=O)cc1F	199759648	FQJXLBWGOHKFFJ-UHFFFAOYSA-N	218.231	2.214	30	40	BEEB	
C=CCCN[C@@H](CC(C)C)C(=O)OCC	594709872	GKCRRVONZKPLCC-NSHDSACASA-N	213.321	2.130	30	40	BEEB	
CC(=O)CC1=CC(C(C)(C)C)=CC(=O)C1=O	1600298	JGVALTKRSOZVGF-UHFFFAOYSA-N	220.268	2.016	30	40	BEEB	
C[N+](C)(CCCC(=O)/C=N/O)Cc1ccccc1	4589867	VORKZPHXJDGBRZ-UHFFFAOYSA-O	249.334	2.072	30	40	BEEB	
C[C@@H](C#N)OC(=O)c1ccc(Cl)cc1O	5101854	RDZWCWZEERCCEP-LURJTMIESA-N	225.631	2.114	30	40	BEEB	
COc1cc(Cl)nc(/N=C/c2ccco2)n1	5512909	QUGMGPLMAVQNGW-WUXMJOGZSA-N	237.646	2.482	30	40	BEEB	
COc1cc(/C=N/Nc2ccncc2)ccc1O	6397805	NBFMIOUIIRXZNT-OQLLNIDSSA-N	243.266	2.242	30	40	BEEB	
COC(=O)c1c(C)oc(-n2cccc2)c1C#N	26179725	IWMSYZNZKDUQMI-UHFFFAOYSA-N	230.223	2.037	30	40	BEEB	
COC(=O)[C@H]1O[C@]1(c1ccccc1)C(C)C	39209962	HLQNWWKCUIKNIL-YPMHNXCESA-N	220.268	2.110	30	40	BEEB	
C[C@@H]1Cc2cc(C(=O)/C=C/N(C)C)ccc2O1	49466392	RBMJUPXYARFRQZ-VQCYPWCPSA-N	231.295	2.268	30	40	BEEB	
CC[C@@H](CC#N)NC(=O)c1ccccc1NC	54184413	ZLTOPLYKYJNCIV-JTQLQIEISA-N	231.299	2.150	30	40	BEEB	
Cc1cc(Nc2c[nH]nc2C)c(C#N)c(C)n1	95418990	KNNYHZRBJDJUKD-UHFFFAOYSA-N	227.271	2.345	30	40	BEEB	
COc1ccc(Cl)cc1C#CCN(C)C	95631537	RCIZKEVFMYQYCP-UHFFFAOYSA-N	223.703	2.262	30	40	BEEB	
N#Cc1cc(Cl)cnc1Br	95831030	OFSKXYROHCSOBC-UHFFFAOYSA-N	217.453	2.369	30	40	BEEB	
COc1cc(OC)cc([C@H]2C[C@@H]2C=O)c1	96530125	SMGJOWIFIMFXRK-BXKDBHETSA-N	206.241	2.006	30	40	BEEB	
C[C@@H]1CN([C@H](C#N)c2ccccc2F)CCO1	106540614	LYJRBWDFMGIOQE-ZWNOBZJWSA-N	234.274	2.111	30	40	BEEB	
CCCCOC(=O)[C@H]1O[C@H]1c1ccccc1	1734112	XERWUWMCTGEKCR-RYUDHWBXSA-N	220.268	2.470	30	40	BEEB	
N#CC1(N2CCCC2)Cc2ccccc2C1	37374897	BKBSQGQWNMTQBU-UHFFFAOYSA-N	212.296	2.143	30	40	BEEB	
CCCN1C(=O)/C(=N\O)c2ccc(C)c(C)c21	46084770	FKBJQWBADWZYRU-KAMYIIQDSA-N	232.283	2.238	30	40	BEEB	
COC(=O)[C@@H]1O[C@@]1(C)c1cc(C)ccc1C	59442354	GJQNNRMMLVFUHC-AAEUAGOBSA-N	220.268	2.090	30	40	BEEB	
N#C[C@H](CO)Cc1ccc(Br)cc1	63064129	MRTRLRJFEAWKDS-SECBINFHSA-N	240.100	2.124	30	40	BEEB	
CCC[C@@H](C#N)NC(=O)COC1CCCCC1	69451319	QTJBMFYHIFWHQR-NSHDSACASA-N	238.331	2.144	30	40	BEEB	
Cc1cc(/N=C/c2ccccc2O)no1	100132070	UCIGAVSQBKWYAY-KPKJPENVSA-N	202.213	2.439	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]2[C@@H]1C#N	260413579	PSRUWZUGGVOBHB-UTLUCORTSA-N	222.288	2.155	30	40	BEEB	
Cc1cc(N2CCCC2)ccc1C=NO	408961076	QVONQHNDFXSRCD-UHFFFAOYSA-N	204.273	2.403	30	40	BEEB	
O=[N+]([O-])c1cccc(/C=N/c2cccnc2)c1O	5331275	AMFPSVRWLFXVLL-VGOFMYFVSA-N	243.222	2.446	30	40	BEEB	
COCC(=O)Nc1ccc(C(C)(C)C#N)cc1	25837693	HSOOXOXKPVOVOZ-UHFFFAOYSA-N	232.283	2.073	30	40	BEEB	
CC#CCN1CCC[C@@H]1c1noc(C(C)C)n1	76040234	SDATUXIYEJBALC-LLVKDONJSA-N	233.315	2.353	30	40	BEEB	
CCCCn1c(C#N)ccc1Cn1ccnc1	78404671	WJZRQQFOTTWARY-UHFFFAOYSA-N	228.299	2.405	30	40	BEEB	
Cc1csc(CN(C)[C@@H](C)CC#N)n1	82730460	SXMIAXHJGVJLBT-VIFPVBQESA-N	209.318	2.186	30	40	BEEB	
Cc1nn(C[C@H]2CCC[C@H](C)C2)c(N)c1C#N	96005619	BFTQXENXJHINCE-ONGXEEELSA-N	232.331	2.472	30	40	BEEB	
COc1cc(OC)c(/C(Cl)=N/O)cc1OC	228902731	KJYKPJYPAJOATB-BENRWUELSA-N	245.662	2.087	30	40	BEEB	
O/N=C/c1cccc(OC(F)(F)F)c1	2518617	WTEIBXWRMZEGIK-LFYBBSHMSA-N	205.135	2.393	30	40	BEEB	in-vitro
Cn1c(Cc2ccccc2)nnc1SCC#N	4129786	DVEVOMDLABFRMH-UHFFFAOYSA-N	244.323	2.022	30	40	BEEB	
N/C(=C\C(=O)c1cccs1)C(F)F	18122891	DCZBGZHXIVPFEF-PLNGDYQASA-N	203.213	2.039	30	40	BEEB	
O/N=C1\CCC=CCC[C@H]1n1cccn1	18130784	WIZUXVHIYSYBHW-YHQUIPCZSA-N	205.261	2.385	30	40	BEEB	
N#CCN1CCCC[C@@H]1c1cccnc1	19228898	PUVGBKOHDJUFRZ-GFCCVEGCSA-N	201.273	2.132	30	40	BEEB	biogenic
CN[C@@H](C#N)c1ccc(OC(F)(F)F)cc1	20378265	PBRIMQYVJVXCQE-VIFPVBQESA-N	230.189	2.369	30	40	BEEB	
C#CCNC(=O)N[C@H](CC)c1ccc(C)cc1	32843815	BBGDCYJXNGUDPR-CYBMUJFWSA-N	230.311	2.379	30	40	BEEB	
N#Cc1nccnc1Oc1ccc(F)cc1	54379795	GBKMNTOGRXTFJP-UHFFFAOYSA-N	215.187	2.280	30	40	BEEB	
N#CCc1nc2c(Br)cccc2[nH]1	85385817	SOZMKJMXHZUCOT-UHFFFAOYSA-N	236.072	2.391	30	40	BEEB	
O=C(O)C1CC(=NOCc2ccccc2)C1	96024016	WAPOXEJYIRNCHP-UHFFFAOYSA-N	219.240	2.054	30	40	BEEB	
C#C[C@@H](C)OC(=O)c1ccc(N(CC)CC)nc1	97164170	RZTHHEWRKZVROO-LLVKDONJSA-N	246.310	2.106	30	40	BEEB	
CCN(Cc1ccncc1)[C@@H]1CCC/C1=N/O	100977243	BMIQCVROOUKFES-DKXRRRNBSA-N	233.315	2.286	30	40	BEEB	
N=C1N=C/C(=N/Nc2cccc(F)c2)S1	108160151	QNZXGFCFPUBLKQ-QTWGFOEFSA-N	222.248	2.303	30	40	BEEB	
CCc1cc([N+](=O)[O-])ccc1NC(=O)CC#N	226315020	UTYLLFCPNDMWAS-UHFFFAOYSA-N	233.227	2.009	30	40	BEEB	
Cc1cc(/N=C2/NCCS2)ccc1F	4105486	YFMXUFDSKHHVME-UHFFFAOYSA-N	210.277	2.458	30	40	BEEB	
C=CCNC(=S)N/N=C(\C)CC(C)C	5444717	QBDHOLKNFUXKKA-FMIVXFBMSA-N	213.350	2.059	30	40	BEEB	
C/C(=N/Nc1ccccn1)c1ccccn1	5498585	JBCMRVYKGCNKAD-GDNBJRDFSA-N	212.256	2.313	30	40	BEEB	
C=CCNC(=S)NCCc1ccc(F)cc1	6262034	ULBAYNDUMLUMSZ-UHFFFAOYSA-N	238.331	2.018	30	40	BEEB	
C=CCNC(=O)C1=Cc2ccccc2OC=C1	13690789	GHVUETCBGRZNIO-UHFFFAOYSA-N	227.263	2.278	30	40	BEEB	
C=C(C)COC1CN(C(=O)OC(C)(C)C)C1	77046075	PVAJZWWKEPECAD-UHFFFAOYSA-N	227.304	2.198	30	40	BEEB	in-vitro
CC(C)Oc1nc2c(c(C#N)c1C#N)CCCC2	78549542	GSODSBAVNSXDQL-UHFFFAOYSA-N	241.294	2.491	30	40	BEEB	
C#C[C@@H](C)OC(=O)c1ccccc1OCC	96442477	DJKPIRQWROGXKF-SNVBAGLBSA-N	218.252	2.264	30	40	BEEB	
C/C(=N\O)Nc1cccc(N/C(C)=N/O)c1	98071534	SUTRHUIFTDYGIV-UHFFFAOYSA-N	222.248	2.126	30	40	BEEB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(N)=S)C1	100006854	LAOALZFUXNCQTI-BLKPKJALSA-N	223.345	2.108	30	40	BEEB	
Cc1cc(C#N)ccc1N1CCCCC1=O	199770943	PHRQAPAKKLDBLL-UHFFFAOYSA-N	214.268	2.384	30	40	BEEB	
C=CCN1C(=O)CCNc2ccccc21	268925	IBOMJXSXFSLPAB-UHFFFAOYSA-N	202.257	2.021	30	40	BEEB	
Cc1ccc(C#N)c(SC(=O)C(F)(F)F)n1	5394303	RWMVSDGFJOUPGQ-UHFFFAOYSA-N	246.213	2.443	30	40	BEEB	
C=CCNC(=O)CCCOc1ccccc1	6312911	TZVWUHRACFUTGV-UHFFFAOYSA-N	219.284	2.148	30	40	BEEB	
CCOCCCC(=O)Nc1ccc(C#N)cc1	19847256	STBGWMPATRJBNW-UHFFFAOYSA-N	232.283	2.313	30	40	BEEB	
C=C[C@@H](c1ccccc1)[C@H](C(=O)OC)N(C)C	28628879	LMNXDEKLWOEQHI-QWHCGFSZSA-N	233.311	2.059	30	40	BEEB	
C=CCN(CC=C)[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	35191326	AVOUBLQEFNBENC-OIEOPMSVSA-N	220.316	2.289	30	40	BEEB	
C=C(C)CNC(=S)N(CC)Cc1ccncc1	35585822	VEFWBHXFHNACOJ-UHFFFAOYSA-N	249.383	2.354	30	40	BEEB	
CCSCCOC(=O)c1ccccc1C#N	78437052	STFFFXGVIVMEDP-UHFFFAOYSA-N	235.308	2.468	30	40	BEEB	
O=C1C=C/C(=N\c2ccccc2Cl)O1	100487210	BQQGGGIJXJBLHU-FMIVXFBMSA-N	207.616	2.483	30	40	BEEB	
Cc1ccc(C(=O)/C=C/[n+]2ccccc2N)cc1	5543397	JWGCSNDVHKGERN-PKNBQFBNSA-O	239.298	2.218	30	40	BEEB	
c1ccc2c(c1)CCC/C2=N\OC[C@@H]1CO1	5810061	UICICMUEDFNVNQ-JKJHPVACSA-N	217.268	2.142	30	40	BEEB	
Cn1c(SCC#N)nc2ccccc21	9515946	AVGZHKDTZZODDF-UHFFFAOYSA-N	203.270	2.189	30	40	BEEB	
O=C(/C=C/NCc1ccccc1)C(F)(F)F	15988088	ZVATZGWONTYIIZ-VOTSOKGWSA-N	229.201	2.421	30	40	BEEB	
CN(C)/C=C/C(=C\C=[N+](C)C)c1ccccc1	16163011	AONWOPBEPZVMKM-UHFFFAOYSA-N	229.347	2.488	30	40	BEEB	
CCOC(C/N=C/[C@H]1CCC=CO1)OCC	16982381	ZRSXYMSMLXCSET-VSXLWIIGSA-N	227.304	2.149	30	40	BEEB	
N#Cc1ccc(CCC2OCCCO2)cc1	43214485	VBCDTHUYRQUWCW-UHFFFAOYSA-N	217.268	2.254	30	40	BEEB	
N#Cc1c(C(F)(F)F)cnc(N)c1Cl	43827492	SAXYKZDTWITQBF-UHFFFAOYSA-N	221.569	2.208	30	40	BEEB	
CN(CCCC#N)Cc1cccc(C#N)c1	45915395	AXYVBDKGICOMGI-UHFFFAOYSA-N	213.284	2.294	30	40	BEEB	
N#Cc1cnc(NC(=O)[C@H]2CC=CCC2)s1	56908301	YNZDDUKMJRYPIW-QMMMGPOBSA-N	233.296	2.310	30	40	BEEB	
Cc1ccc(NC(=O)C(C)(C)C)nc1C#N	66352191	FRSJJPPCECFGED-UHFFFAOYSA-N	217.272	2.246	30	40	BEEB	
CC(C)[C@H](O)C#Cc1ccc(N(C)C)cc1	95633026	NMQNIYMKSHYDIQ-CQSZACIVSA-N	217.312	2.121	30	40	BEEB	
CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC1(CO1)C2	105641587	CPDRWKNXZSZLBV-UWVGGRQHSA-N	239.315	2.317	30	40	BEEB	
C=C[C@H]1[C@H]2C=C(C)C[C@]1(N)c1ccc(O)nc1C2	299817574	IZGRHSRWTILCID-ZIBATOQPSA-N	242.322	2.266	30	40	BEEB	biogenic,in-vitro
Cn1c(SCC#N)nnc1-c1ccccc1	3352804	KFCFYBFYNVIQLH-UHFFFAOYSA-N	230.296	2.098	30	40	BEEB	
Cc1csc(N/N=C/c2ccc(O)cc2O)n1	4475427	WRFXANZKKWVPFK-LFYBBSHMSA-N	249.295	2.309	30	40	BEEB	
COc1ccc(CN2CCC[S@+]2C)cc1	8648359	TUPHIDFHJOHPPV-HNNXBMFYSA-N	224.349	2.064	30	40	BEEB	
CCCCNc1nnc(SCC#N)s1	9743582	MNWZSCNXVIIJII-UHFFFAOYSA-N	228.346	2.366	30	40	BEEB	
CC(=O)c1ccccc1NC(=O)CSCC#N	40513017	LUYVTFAWGBVSLF-UHFFFAOYSA-N	248.307	2.084	30	40	BEEB	
CC(C)(C)[C@@H]1CCc2[nH]c(=O)c(C#N)cc2C1	43404439	VNBVTUUAQZOGDB-LLVKDONJSA-N	230.311	2.398	30	40	BEEB	in-vitro
Cc1ccncc1NC(=O)C1(C#N)CCCC1	71414292	XDFZUOFRSPXNRO-UHFFFAOYSA-N	229.283	2.413	30	40	BEEB	
C=CC[C@@H](CC=O)NC(=O)OC(C)(C)C	72482009	QGRRVDYWVKZMFB-VIFPVBQESA-N	213.277	2.045	30	40	BEEB	
N#CCN[C@H](C1CCCC1)C(F)(F)F	91710497	XBIZQLTYCLYFCS-MRVPVSSYSA-N	206.211	2.221	30	40	BEEB	
C#CCCCCC(=O)Nc1ncccc1F	97100913	QVYXBCJQNAGZGJ-UHFFFAOYSA-N	220.247	2.353	30	40	BEEB	
C[C@]1(C(=O)Nc2ccccc2)C[C@H]2C[C@@H]1[C@H]1O[C@H]21	101011291	UWUWKISUKZUDCC-DECHUDPFSA-N	243.306	2.439	30	40	BEEB	
N#C/C(=N/Nc1ccc(F)cc1)C(=O)C1CC1	102762991	QWTRTQFRLJWWRI-WJDWOHSUSA-N	231.230	2.096	30	40	BEEB	
N/C(=C/C(=O)c1cccs1)C(F)(F)F	103913174	QJDAORZUJBDJJF-QPJJXVBHSA-N	221.203	2.336	30	40	BEEB	
CC(C)(C)OC(=O)N1C[C@@H](C#N)C(F)(F)C1	259644326	HGPAABUAAQRGTE-SSDOTTSWSA-N	232.230	2.012	30	40	BEEB	
CCN(CC)CCOc1ccc(C#N)cc1OC	11993709	CEFFQAJWMQKPCM-UHFFFAOYSA-N	248.326	2.287	30	40	BEEB	in-vitro
C=CCNC(=O)CCc1c[nH]c2ccccc12	13010143	OMMLPYVKYDWQQX-UHFFFAOYSA-N	228.295	2.403	30	40	BEEB	
COc1ccc(N/C(=N/C#N)SC)cc1	18067302	WQFVSTRGXWJJLY-UHFFFAOYSA-N	221.285	2.307	30	40	BEEB	
O=CCCCCCN1C(=O)c2ccccc2C1=O	39250020	AGIYKNXRSZKPGG-UHFFFAOYSA-N	245.278	2.042	30	40	BEEB	
CC(C)C[C@H](CO)NCc1ccc(C#N)cc1	40773908	BWYLMCMUEHEWLJ-CQSZACIVSA-N	232.327	2.055	30	40	BEEB	
C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C#N	68592076	DFZYOAIWAGMKET-IUCAKERBSA-N	240.303	2.270	30	40	BEEB	in-vitro
N#CCCCN1CCCC[C@@H](N2CCCC2)C1	69874838	RQKQBZXTXKMKPM-CQSZACIVSA-N	235.375	2.240	30	40	BEEB	
C=CCCCOc1cccc(C(N)=O)c1	77238861	AHNYHWAUJHUQDE-UHFFFAOYSA-N	205.257	2.131	30	40	BEEB	
C#CCNC(=O)NC[C@H](CC)CCCC	84742951	KKNCZYVVYBFTNH-LLVKDONJSA-N	210.321	2.135	30	40	BEEB	
C=C(Cl)CN(C)[C@H]1CCN(C)[C@@H](C)C1	98018530	OFHVCSRHKIZOJZ-QWRGUYRKSA-N	216.756	2.153	30	40	BEEB	
C=CCn1nc2cccc(Br)c2n1	218252484	UAJYXBHVMAHXKP-UHFFFAOYSA-N	238.088	2.380	30	40	BEEB	
Cc1nc(Cl)c(C#N)c(Br)c1N	242547677	KRQMIZAQDGMILK-UHFFFAOYSA-N	246.495	2.260	30	40	BEEB	
C[C@@H]1CC(=O)C2=CN[C@@H]3CCCC[C@H]3N=C2C1	252180496	SVHUWFBDDWBBCJ-MVWJERBFSA-N	232.327	2.225	30	40	BEEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCSCC1	48561996	ZGHXTFNEXZGTDO-UHFFFAOYSA-N	249.295	2.020	30	40	BEEB	
C=CCO[C@@H](C)C(=O)NCc1ccc(C)cc1	58017958	WEWTVLFZFPJRTA-LBPRGKRZSA-N	233.311	2.202	30	40	BEEB	
N#Cc1cc(Br)c2nccnc2c1	85386271	UEJOECUBZAZRTH-UHFFFAOYSA-N	234.056	2.264	30	40	BEEB	
CCc1cnccc1C(=O)O[C@@H](CC)CC#N	195577105	MPEKGDYLXYMRFB-NSHDSACASA-N	232.283	2.493	30	40	BEEB	
N#Cc1ccccc1Oc1cc(Cl)nnc1O	1559053615	YXEOISCOIWHCLQ-UHFFFAOYSA-N	247.641	2.500	30	40	BEEB	
CC(C)(C)OC(=O)N[C@H](C=O)c1ccccc1	2572351	PEVGKAAGTGDOGA-LLVKDONJSA-N	235.283	2.451	30	40	BEEB	
C=CCNC(=O)[C@H]1C[C@H]1c1ccccc1	5283083	YLBBQIPMAOIHFO-RYUDHWBXSA-N	201.269	2.092	30	40	BEEB	
C[C@H](C#N)Sc1ncn(-c2ccccc2)n1	11941173	WJKRCPLHVLXMCJ-SECBINFHSA-N	230.296	2.271	30	40	BEEB	
CC(=O)OC/C=C(\C)CC[C@H]1OC1(C)C	16998178	ICJOOVLSDYCSCJ-MXMFLMJRSA-N	212.289	2.453	30	40	BEEB	
Cc1nc2c(-c3ccccc3)cnn2c(N)c1C#N	22126634	OIIMIAMGXHNLMI-UHFFFAOYSA-N	249.277	2.159	30	40	BEEB	
CC(C)(C)c1n[nH]c(SCCCC#N)n1	23008002	HVGPXHSAAPSVLC-UHFFFAOYSA-N	224.333	2.498	30	40	BEEB	
O/N=C(/CN1CCCCC1)c1ccccc1	61952995	ONQHVDKNKWGSIH-YPKPFQOOSA-N	218.300	2.351	30	40	BEEB	
CCCN/C(N)=N/Cc1ccccc1OC(C)C	69514227	CFSHPXGWYQYXOU-UHFFFAOYSA-N	249.358	2.288	30	40	BEEB	
COc1cc(/C=N/O)ccc1OCC(F)F	72209498	LAIMKALSOILNKY-WLRTZDKTSA-N	231.198	2.147	30	40	BEEB	
Cc1cc(F)c(C(=O)NC(C)(C)C#N)cc1F	89570411	ROYXUSNBYNDHQI-UHFFFAOYSA-N	238.237	2.305	30	40	BEEB	
C[C@@H](NCC#N)c1ccc(OC(F)F)cc1	96490980	KHTBUVJXUXPMKQ-MRVPVSSYSA-N	226.226	2.462	30	40	BEEB	
CC(C)(C)NC(=O)/C(O)=C/C(=O)c1ccccc1	100668631	DAQWYFJNQPKPMP-XFXZXTDPSA-N	247.294	2.226	30	40	BEEB	
N#CC[C@H]1C(=O)N(CC2CC2)c2ccccc21	218779671	DEEHHIRKJQAIQM-GFCCVEGCSA-N	226.279	2.440	30	40	BEEB	
CC1=CC(=O)[C@H](CCC(=O)O)C(C)(C)C1	1737244	BRVHQZQCFBSCGS-VIFPVBQESA-N	210.273	2.413	30	40	BEEB	
O=C(O)CCC/N=C1/CCc2ccccc2N1	2293640	XPBMAEOPXJVEOV-UHFFFAOYSA-N	232.283	2.308	30	40	BEEB	
C#CCNC(=O)Nc1ccc(Cl)cc1	5826886	MQTMRZVIJKJISA-UHFFFAOYSA-N	208.648	2.095	30	40	BEEB	in-vitro
CCC[C@H](C)NC(=O)c1cccc(C#N)c1	14903326	AWRGABBSOMUHDO-JTQLQIEISA-N	216.284	2.477	30	40	BEEB	
COc1ccc(C(=O)/C=C/C(=O)O)cc1Cl	36198250	FYHUQOGPPIUHKG-HWKANZROSA-N	240.642	2.172	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC([C@@]2(C)CO2)CC1	42332060	HJIVKQJLFSRCJY-CYBMUJFWSA-N	241.331	2.422	30	40	BEEB	
CC(C)Cn1c(C#N)ccc1Cn1ccnc1	78404674	GLAPTNAERNKVCD-UHFFFAOYSA-N	228.299	2.261	30	40	BEEB	
Cc1sc(C#CC(=O)O)cc1Cl	85396970	QJTGNDYVRRZRQY-UHFFFAOYSA-N	200.646	2.146	30	40	BEEB	
CCCCCCCCN(C[C@H](C)O)C[C@H](C)O	100070071	QNRXIVCOPVCHAA-KBPBESRZSA-N	245.407	2.411	30	40	BEEB	
N#CCCC/C(=N/O)C(=O)OCc1ccccc1	104347388	FLXVDHAITYCIPW-QINSGFPZSA-N	246.266	2.254	30	40	BEEB	
CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)[C@@H]2C#N	261508908	YDWLHTXDHGRNQC-JGPRNRPPSA-N	236.315	2.403	30	40	BEEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCCCC1	5631007	IKOLZDMZXSLSMC-RXTFDWEFSA-N	208.305	2.101	30	40	BEEB	
CC(C)=NOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	12846515	QJBRARJWCSNUJQ-UHFFFAOYSA-N	239.187	2.278	30	40	BEEB	
C=CCN1CCC[C@H]1c1c(C)nn(C)c1C	75132377	LAFKBBVBFYUMDX-LBPRGKRZSA-N	219.332	2.360	30	40	BEEB	
CC(C)=CCC1=C(O)C(=O)C=C(C)C1=O	100250449	DIWZCLOMRIGVLU-UHFFFAOYSA-N	206.241	2.253	30	40	BEEB	
N#C[C@]12CCCC[C@H]1C[C@H]1CCC[C@@]1(C#N)N2N	102667498	LPUCJFQBIRHODF-DGAVXFQQSA-N	244.342	2.081	30	40	BEEB	
CC(C)=Nc1cccc(N(C)S(C)(=O)=O)c1	6022383	GHUYYKGDYPROTD-UHFFFAOYSA-N	240.328	2.195	30	40	BEEB	
C/C(=N\OC(=O)C1CCCCC1)c1cnccn1	6780546	VELXXIDLHTXMNC-MHWRWJLKSA-N	247.298	2.324	30	40	BEEB	
C#CCOc1ccccc1CN(C)CCCC#N	69976967	YYWIEIUXSLCUQU-UHFFFAOYSA-N	242.322	2.434	30	40	BEEB	
Cc1nc(C#N)c(NC[C@@H](C)N2CCCCC2)o1	72238464	DOFOTGHZURCLRW-SNVBAGLBSA-N	248.330	2.141	30	40	BEEB	
CCOC(C/N=C\[C@H]1CCC=CO1)OCC	104142530	ZRSXYMSMLXCSET-NASPGAHYSA-N	227.304	2.149	30	40	BEEB	
C[C@@]1(C(=O)Nc2ccc(C(F)(F)F)cc2)CO1	5211865	PENCNLXZXGEACL-JTQLQIEISA-N	245.200	2.433	30	40	BEEB	
Cl/C(=N\c1ccccc1)N1CCOCC1	8231176	GCZSWGICQLWNQX-ACCUITESSA-N	224.691	2.245	30	40	BEEB	
C(#Cc1ccccc1)CNCc1ccccn1	22075925	LNLHTVIKARMMGP-UHFFFAOYSA-N	222.291	2.223	30	40	BEEB	
N#C[C@@H](N)c1ccc(C(F)(F)F)cc1	22172402	XNINJDSNBGQKDL-MRVPVSSYSA-N	200.163	2.229	30	40	BEEB	
CC(C)Nc1oc(-c2cccnc2)nc1C#N	35672266	WPVRJWDLOXDRRB-UHFFFAOYSA-N	228.255	2.429	30	40	BEEB	
C=CCn1c(C(C)=O)cc(C#N)c1CC	78404483	OAWXBDWAPNKEKQ-UHFFFAOYSA-N	202.257	2.311	30	40	BEEB	
CC1(C)NCC(c2ccccc2)=CC1=O	78558763	AODSARSARRSARC-UHFFFAOYSA-N	201.269	2.021	30	40	BEEB	
CC1=NOC(=O)/C1=N/Nc1ccc(Cl)cc1	102033971	RBMLILIGAJMBAX-UKTHLTGXSA-N	237.646	2.041	30	40	BEEB	
CCC(NCc1ccccc1)=C1C(=O)CCC1=O	102784212	FMPXFZGVFIBJGX-UHFFFAOYSA-N	243.306	2.372	30	40	BEEB	
CS(=O)(=O)c1cccc(C2(C#N)CCCC2)c1	260696911	RLODBMHNKOYBCS-UHFFFAOYSA-N	249.335	2.425	30	40	BEEB	
CN(C)c1oc(-c2ccc(F)cc2)nc1C#N	83898	SQKQGQCECARCIM-UHFFFAOYSA-N	231.230	2.418	30	40	BEEB	
C=CCc1c(N)c(C(C)=O)cc(C(C)=O)c1O	157789	AZKUQEYGCRAJML-UHFFFAOYSA-N	233.267	2.108	30	40	BEEB	
CC1(C)Cc2nc(Cl)c(C#N)cc2CO1	331051	KBRLGRJHWGRBJC-UHFFFAOYSA-N	222.675	2.458	30	40	BEEB	
C[N+]1(C)CCC(C#N)(c2ccccc2)CC1	1594080	UAQJFZDIFFQZFF-UHFFFAOYSA-N	215.320	2.318	30	40	BEEB	
FC(F)(F)Oc1ccc(OC[C@@H]2CO2)cc1	2566980	TZNVDWDKRCCSMR-SECBINFHSA-N	234.173	2.363	30	40	BEEB	
Oc1ccc(O)c([S+]2CCCCC2)c1	4084825	GAPVNDNRCHSRSI-UHFFFAOYSA-O	211.306	2.259	30	40	BEEB	
CC(C)(C#N)NC(=S)Nc1ccccc1	5235719	NFZOCSZHSQFAQQ-UHFFFAOYSA-N	219.313	2.275	30	40	BEEB	
COc1ccc(NC(C)=C2C(=O)CCC2=O)cc1	5249945	OKYUEJJRKXZPDD-UHFFFAOYSA-N	245.278	2.313	30	40	BEEB	
CC(=N)[C@H](C#N)C(=S)SCCC#N	5854780	GLQZLWAJEIHNPV-ZETCQYMHSA-N	211.315	2.140	30	40	BEEB	
C#C[C@@H](O)c1ccccc1Br	21998442	ZGTHKAPTPJHRIB-SECBINFHSA-N	211.058	2.116	30	40	BEEB	
C=CCNC(=O)N1CC[C@@H](c2ccccc2)C1	38567312	MGSPOCUVYRTZOJ-CYBMUJFWSA-N	230.311	2.372	30	40	BEEB	
Cc1c(C(=O)O)[nH]c2ccc(C#N)cc12	39117753	XDPWTCVJQGONFN-UHFFFAOYSA-N	200.197	2.046	30	40	BEEB	
CC(C)(C)c1cnc(Cn2cc(C#N)cn2)o1	72220976	VQSAJWYCVUNPSB-UHFFFAOYSA-N	230.271	2.089	30	40	BEEB	
c1ccc(CN/C(=N\C2CC2)NC2CC2)cc1	72271872	QTLBSPBDFPNFKR-UHFFFAOYSA-N	229.327	2.047	30	40	BEEB	
C/C=C/C=C/C(O)=N/S(=O)(=O)C[C@@H](C)CC	79029176	SHISAHABSBJURR-ZZZIEWOQSA-N	245.344	2.451	30	40	BEEB	
C#CCCCCC(=O)Nc1ccc(C#N)cn1	97101426	PBXRTNQNEZFYJP-UHFFFAOYSA-N	227.267	2.085	30	40	BEEB	
C/C=C/C(=O)c1cccc(OC(C)=O)c1	308798663	LPMFSLXJOKBWCQ-HWKANZROSA-N	204.225	2.371	30	40	BEEB	
CCOc1ccc(/C=C/C(=O)[C@@]2(C)CO2)cc1	4024215	NHRUZPOCBSDVRH-VIIAAUOXSA-N	232.279	2.457	30	40	BEEB	biogenic
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@H]3CC[C@@]2(C)C=CC1=O	4363691	XJHDMGJURBVLLE-CXXVEVEQSA-N	246.306	2.420	30	40	BEEB	biogenic
CC[C@@](C)(C#N)NC(=O)c1ccc(F)c(F)c1	40357678	SPUVVLMKANGCNC-LBPRGKRZSA-N	238.237	2.387	30	40	BEEB	
CCc1ccc(/N=C2\SCC(=O)N2C)cc1	48513524	ABZOEKNIUUYLSY-SEYXRHQNSA-N	234.324	2.442	30	40	BEEB	
C=CCN1CCN(CCc2ccccc2)CC1	55378880	MAYNPMCHHRDYIQ-UHFFFAOYSA-N	230.355	2.033	30	40	BEEB	
C[C@@](C#N)(Cc1ccccc1Cl)C(=O)O	57516342	REIVQILOEAOMEJ-NSHDSACASA-N	223.659	2.497	30	40	BEEB	
CCN(CC#N)[C@H](C)Cc1ccc(OC)cc1	66885311	RRRORWFCCWPFCR-GFCCVEGCSA-N	232.327	2.472	30	40	BEEB	
C=CCNC(=O)N1CC[C@@H](Cc2ccccc2)C1	76066191	IVZUQDKEVSUUJL-AWEZNQCLSA-N	244.338	2.447	30	40	BEEB	
CCCSCC(=O)O[C@H]1CC[C@H](C#N)C1	89960404	KZHJXELGCYVBBN-UWVGGRQHSA-N	227.329	2.365	30	40	BEEB	
Cc1ccc(CN2CCOC[C@@H]2C#N)cc1C	93456770	LCIPVEYULYZUJO-AWEZNQCLSA-N	230.311	2.028	30	40	BEEB	
O=C(CCCOc1ccc(Cl)cc1)NO	94992633	ACMFZHATAHCDMB-UHFFFAOYSA-N	229.663	2.004	30	40	BEEB	
COc1cc(C#C[C@H](O)C(C)C)cc(OC)c1	95632007	HKGUGXLPAFBMQP-AWEZNQCLSA-N	234.295	2.072	30	40	BEEB	
C#CCCCCC(=O)N[C@]1(C#N)CCC[C@@H]1C	97080670	OTIYTFNARGUBPS-JSGCOSHPSA-N	232.327	2.379	30	40	BEEB	
COC(=O)/C(O)=C/C(=O)c1ccc(C)c(C)c1	100010695	JIKKLXSVAKSIPH-GHXNOFRVSA-N	234.251	2.101	30	40	BEEB	
C[C@@H]1CN([C@H](C#N)c2ccc(F)cc2)CCO1	106540624	SWVKWQQXMYMFBB-ZWNOBZJWSA-N	234.274	2.111	30	40	BEEB	
COc1cccc(/C=C2/C(=O)ON=C2C)c1OC	224119404	UGKLZCLDGBLODH-JXMROGBWSA-N	247.250	2.020	30	40	BEEB	
Cc1cc([N+](=O)[O-])ccc1/N=C1/NCCS1	8764135	BRTYIJBRXYKJRV-UHFFFAOYSA-N	237.284	2.227	30	40	BEEB	
Cc1[nH]c2ccccc2c1/C=N/N=C(\N)S	13635762	OPTOHAXPYRWXHN-AWNIVKPZSA-N	232.312	2.055	30	40	BEEB	
C/C(=N\CCCN1CCOCC1)c1ccccc1	20790157	RXDOQFXYDCAGOU-JQIJEIRASA-N	246.354	2.218	30	40	BEEB	
CN(CC#N)CCOc1cccc(Cl)c1	69414710	NMPGXHXIIOBPRC-UHFFFAOYSA-N	224.691	2.174	30	40	BEEB	
C/N=C(/N[C@@H](C)c1ccccn1)c1ccco1	69777911	KZIHOVXRNDEAGR-JTQLQIEISA-N	229.283	2.402	30	40	BEEB	
C#CCN(CC1CC1)C(=O)c1ccc(Cl)nc1	89261593	RKPGBCPVOHTFRZ-UHFFFAOYSA-N	248.713	2.220	30	40	BEEB	
CC(C)(C)C[C@H](N)B1OC(C)(C)C(C)(C)O1	203628026	ABUPCWOSDCJGAZ-VIFPVBQESA-N	227.157	2.381	30	40	BEEB	
C=CCC[C@H](C)N[C@H]1CCC[C@]1(C)CO	253369368	BRRIMTBJBRJNGL-RWMBFGLXSA-N	211.349	2.482	30	40	BEEB	
N#C[C@@H]1CNC[C@H]1c1ccccc1Cl	259673123	JXGRSWBBZMWJMA-PSASIEDQSA-N	206.676	2.167	30	40	BEEB	
Cn1cccc1/C=N\c1ccccc1O	409094982	ASGMEUMIYLMLNC-LCYFTJDESA-N	200.241	2.481	30	40	BEEB	
CC[C@@]1(C(=O)OC)O[C@@H]1c1ccc(OC)cc1	507829	AFUHHWYCHGSWLV-DGCLKSJQSA-N	236.267	2.088	30	40	BEEB	
CN(/C=N/c1c(C#N)cnn1C)C1CCCCC1	4739886	IVJUIRPOXBQZNU-XNTDXEJSSA-N	245.330	2.216	30	40	BEEB	
Oc1ccccc1/C=N/N1CCCCC1	5506049	CUNYLUGFCNJJDF-JLHYYAGUSA-N	204.273	2.212	30	40	BEEB	
CC(/C=C\c1ccc(C)cc1)=N\NC(N)=S	5519332	LFISQTCRNBSZNE-IOBBEBRSSA-N	233.340	2.217	30	40	BEEB	
N#CCSc1ncnc2sccc12	6115606	DZFJNHAQEONVDS-UHFFFAOYSA-N	207.283	2.307	30	40	BEEB	
C/C=C(C)\C=N/Nc1ccc([N+](=O)[O-])cn1	31555108	XGZWMLBCQAUOQB-UAMSFKJOSA-N	220.232	2.354	30	40	BEEB	
N#Cc1c(Cl)nc2ccccc2c1N	34415292	NJLNQZPOWAIENY-UHFFFAOYSA-N	203.632	2.342	30	40	BEEB	
C=CCC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C	72481798	WPCGELAWBWKYCY-VIFPVBQESA-N	243.303	2.321	30	40	BEEB	
C[C@@H]1CCCN([C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)C1	100971143	YBSLOFQBKFKPCJ-FLFUYQQTSA-N	222.332	2.347	30	40	BEEB	
CCOC(=O)N=Cc1ccc(OC)cc1OC	256080920	MPZYNAABRGDZRK-UHFFFAOYSA-N	237.255	2.279	30	40	BEEB	
C/C(=C\C(=O)c1ccc(C)o1)N1CCOCC1	409366736	VLEJPEAOYMOMRR-MDZDMXLPSA-N	235.283	2.007	30	40	BEEB	
COc1ccc(/N=C2/NCCO2)c2ccccc12	1638843	USNWROZXFWKCEX-UHFFFAOYSA-N	242.278	2.456	30	40	BEEB	
C=CCNC(=O)C(F)(F)Oc1ccc(F)cc1	3117020	NGOBKHDGEXFVBP-UHFFFAOYSA-N	245.200	2.100	30	40	BEEB	
Cc1nnc(C)n1/N=C\c1cccc(Cl)c1	28350144	RVTZUZCNYHXSFP-QPEQYQDCSA-N	234.690	2.431	30	40	BEEB	
N#CCc1cc(Br)ccc1N	36056174	AEWZSAGDYVDHRC-UHFFFAOYSA-N	211.062	2.097	30	40	BEEB	
C=CCOc1cccc(C(=O)OCC)c1	70461256	LHBBJFOBFCZSPI-UHFFFAOYSA-N	206.241	2.428	30	40	BEEB	
CCOC(=O)[C@]1(CC)O[C@@]1(C)C(C)C	86166105	HMBQFCJPPAEBIC-QWRGUYRKSA-N	200.278	2.143	30	40	BEEB	
N#Cc1cc(F)c(C=O)c(Br)c1	1535641928	RBHKWXVTSHBSSI-UHFFFAOYSA-N	228.020	2.272	30	40	BEEB	
O=C(O)CCCCCCCCC#CC#CCO	1609148	SKGNQFXLMWJORI-UHFFFAOYSA-N	236.311	2.191	30	40	BEEB	
C/N=C1\[C@@H](c2cccc(OC)c2)CCN1C	5412977	GCQVVCYDXMRRAO-VEOJIXDASA-N	218.300	2.143	30	40	BEEB	
C#CCSCc1nc2ccccc2[nH]1	6752664	KMQVUBYXAKTOSE-UHFFFAOYSA-N	202.282	2.429	30	40	BEEB	
CC[C@H](/N=C(\S)Nc1ccccc1)C(=O)O	8686909	RBMNONSSGXKLRI-VIFPVBQESA-N	238.312	2.248	30	40	BEEB	
C[C@@H]1CC(=O)C2=CN[C@H]3CCCC[C@@H]3N=C2C1	16971498	SVHUWFBDDWBBCJ-DLOVCJGASA-N	232.327	2.225	30	40	BEEB	
COc1ccc(-c2cc(CC#N)no2)cc1OC	36657680	WXJYRZMAXTZVJT-UHFFFAOYSA-N	244.250	2.425	30	40	BEEB	
C=C(Br)CN1CCCC[C@H]1[C@H](C)O	69738345	WFRBMWGCVNAFEP-UWVGGRQHSA-N	248.164	2.130	30	40	BEEB	
C=C(C)COCCNC(=O)N[C@@H]1CCC[C@H]1C	89927566	DEMWGMUTZXEBAK-VXGBXAGGSA-N	240.347	2.067	30	40	BEEB	
CC1(C)[C@H]2OCC[C@H]2[C@H]1Nc1ccc(C#N)nc1	195535338	YYTACCDTHSPULH-XQQFMLRXSA-N	243.310	2.179	30	40	BEEB	
CN(C)[C@H]1CCC[C@H](Nc2cc(C#N)ccn2)C1	283915012	WSFGWWCASQFROQ-STQMWFEESA-N	244.342	2.238	30	40	BEEB	
Cc1c(/C=C/c2ccncc2C#N)cnn1C	390833828	NQDGSYVTYNBVHQ-ONEGZZNKSA-N	224.267	2.166	30	40	BEEB	
C(=N/Cc1ccc2c(c1)OCO2)\c1cccnc1	35251	DIWXIVSSZNQRTB-CXUHLZMHSA-N	240.262	2.429	30	40	BEEB	
C=CCNc1sc(C(=O)C2CC2)c(N)c1C#N	2372138	VYXOATAAHJWUIN-UHFFFAOYSA-N	247.323	2.393	30	40	BEEB	
CCC[C@H](C#N)NC(=O)Cc1ccc(C)s1	71185128	XGYRRTAOKOZLCB-SNVBAGLBSA-N	236.340	2.408	30	40	BEEB	
COc1ccc(OC)c([C@@H]2C[C@H]2C=O)c1	75422318	YGZWVHJXOOHHRO-WCBMZHEXSA-N	206.241	2.006	30	40	BEEB	
C=C(Cl)CN1C(=O)N[C@@](CC)(C(C)C)C1=O	78989729	LPBOFJJFJWGNJA-NSHDSACASA-N	244.722	2.096	30	40	BEEB	
C=CCn1nnnc1CCCc1ccccc1	79044918	IFNXAVFVNAZXIZ-UHFFFAOYSA-N	228.299	2.034	30	40	BEEB	
N#Cc1csc(C(=O)N2C[C@H]3CCC[C@@H]3C2)c1	89764655	RBJIOVQKOXGBCA-GHMZBOCLSA-N	246.335	2.492	30	40	BEEB	
Cc1cc(OCc2cc(C)on2)c(C#N)c(C)n1	95972987	RYBBBJKFYYECAL-UHFFFAOYSA-N	243.266	2.446	30	40	BEEB	
COc1cccc(F)c1[C@H](C)NCC#N	96492062	ZSAWUHSURXATGI-QMMMGPOBSA-N	208.236	2.008	30	40	BEEB	
CC(C)(C)OC(=O)NC[C@H](C=O)CC1CC1	98095873	VQIBLZZFDRFZPS-SNVBAGLBSA-N	227.304	2.126	30	40	BEEB	
CCc1nn(Cc2cccc(F)c2)c(N)c1C#N	127795628	NWZAXVZYDXKLFF-UHFFFAOYSA-N	244.273	2.087	30	40	BEEB	
CC(C)[C@H](C/N=C(\N)N(C)C)Cc1ccccc1	189083076	DOASKIBNIJBHDL-AWEZNQCLSA-N	247.386	2.378	30	40	BEEB	
C[C@@]1(F)CCN(c2ccc(C#N)cc2)C1	260144052	JTGZPFRCRKWKMT-GFCCVEGCSA-N	204.248	2.497	30	40	BEEB	
N#C/C(CCCC(=O)O)=N\Nc1ccccc1	4745157	BTAFCRYLCVFGIK-PTNGSMBKSA-N	231.255	2.233	30	40	BEEB	
CCC(CC)=N/N=C1\NC(=O)[C@H](CC)S1	9189494	FIFJMBOIJMYSBM-QMMMGPOBSA-N	227.333	2.160	30	40	BEEB	
C=CCOC[C@@H](O)CSCCCC	23114863	XRFITIHUFXLJRP-SNVBAGLBSA-N	204.335	2.083	30	40	BEEB	
C/C(CSc1ncn[nH]1)=N\Nc1ccccc1	25578969	HASCZYBLVGVWPV-NTEUORMPSA-N	247.327	2.385	30	40	BEEB	
CC(C)(C)OC(=O)N1CCCC[C@H]1CC=O	38953259	VPUHJQDNBOTMSI-JTQLQIEISA-N	227.304	2.365	30	40	BEEB	
CCNC(=NCc1ccccc1OCC)NCC	66244635	DSJAZJOEOLWUKZ-UHFFFAOYSA-N	249.358	2.160	30	40	BEEB	
N#Cc1cccnc1N1C[C@@H]2CC=CC[C@H]2C1	95403296	AUHULGDVTBEKKV-STQMWFEESA-N	225.295	2.356	30	40	BEEB	
CCCN(CC)Cc1cc(C#N)n(C)c1C	95430352	ZZQLDPVAPQEAOY-UHFFFAOYSA-N	219.332	2.437	30	40	BEEB	
C/C(=C\C(=O)C(F)(F)F)NNc1ccccn1	105458520	QCKJMOVBQLANIJ-VOTSOKGWSA-N	245.204	2.033	30	40	BEEB	
C=C1C(=O)O[C@]23[C@@H](CC[C@]4(C)O[C@H]42)[C@H](C)CC[C@H]13	250905241	QWQSMEDUZQDVLA-ZIDQASMASA-N	248.322	2.452	30	40	BEEB	
CCN(CC)OC(=O)/C=C/c1ccccc1	1610079	AZNYIHGIWDTHJU-ZHACJKMWSA-N	219.284	2.500	30	40	BEEB	
CCOCCCNc1ccc([N+](=O)[O-])cc1C#N	8702998	UGBUQCAARKEYJA-UHFFFAOYSA-N	249.270	2.305	30	40	BEEB	
C#CCNC(=O)c1cc(Cl)ccc1Cl	22761535	QEKUWYXJRYUJHY-UHFFFAOYSA-N	228.078	2.356	30	40	BEEB	
C=CCN(CC=C)C(=O)c1ccn(CCC)n1	27971646	MRQXMGDHPSJZKF-UHFFFAOYSA-N	233.315	2.107	30	40	BEEB	
COC(=O)c1ccc(C(C)(C)C#N)cc1	34347909	FIMMFBPABAIKED-UHFFFAOYSA-N	203.241	2.274	30	40	BEEB	
C[C@@H]1C[C@@H]1C(=O)[C@@H](C#N)c1nc2ccccc2[nH]1	46440862	HWKSZGAMFVAETK-KXUCPTDWSA-N	239.278	2.395	30	40	BEEB	
Cn1cc(C(=O)/C=C/c2ccc(F)cc2)cn1	49151466	VZJYBAXHMDGAST-QPJJXVBHSA-N	230.242	2.455	30	40	BEEB	
CC(=O)N1CCC[C@H]1[C@@H](C#N)c1ccccc1	75298336	SJKQOGSLYGQUES-KBPBESRZSA-N	228.295	2.305	30	40	BEEB	
CC(C)(C)c1ccc(C(=O)NCC#N)cc1	2745037	RTQMUOJAWPOAHM-UHFFFAOYSA-N	216.284	2.237	30	40	BEEB	
C/C(Cn1nc(C)cc1C)=N\Nc1ccncc1	6527862	XLIKPNCVUWBTJM-RVDMUPIBSA-N	243.314	2.383	30	40	BEEB	
CCO/C=C/C(=O)C(F)(F)C(F)(F)F	3885886	GJLCTHUCEKDZCK-ONEGZZNKSA-N	218.121	2.303	30	40	BEEB	in-vitro
CC(=O)OC/C=C(\C)CC[C@@H]1OC1(C)C	16998176	ICJOOVLSDYCSCJ-DJYGCBNOSA-N	212.289	2.453	30	40	BEEB	
C=C(C)COC(=O)c1ccc2c(c1)CCC(=O)N2	32850481	JFHPWMZOPJGBCA-UHFFFAOYSA-N	245.278	2.304	30	40	BEEB	
Cc1cccc(-n2c(C=O)cc(C#N)c2C)n1	225301615	BOIUIOLZQLUNHF-UHFFFAOYSA-N	225.251	2.173	30	40	BEEB	
CCc1c(C=O)cc(C#N)n1-c1ccc(C)cn1	225304325	KZRSVAYZPVYKPE-UHFFFAOYSA-N	239.278	2.427	30	40	BEEB	
C/N=C1/S/C(=C\C=C\c2ccco2)C(=O)N1C	408843035	CWMXRRIKKPLGAU-UUAOWRASSA-N	248.307	2.368	30	40	BEEB	
C=CCOCCC(OCC=C)OCC=C	1653066	VCZMZOCZHQCEQD-UHFFFAOYSA-N	212.289	2.310	30	40	BEEB	
Cc1cc(O)c2c(c1Cl)C(=O)C=CC2=O	1762311	TZGHDXVKTCRJMA-UHFFFAOYSA-N	222.627	2.289	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1C	84324645	BPEPZCSHFUUUDI-WCQYABFASA-N	220.268	2.172	30	40	BEEB	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@H]3CCC=C23)C1(C#N)C#N	102939358	NMDYXEJUQZVVHX-AVGNSLFASA-N	246.273	2.206	30	40	BEEB	
CC[C@H](C)[C@](C)(O)CN[C@@H]1CCC[C@H](C#N)C1	252480076	BUERJAFMGPFVPK-IGQOVBAYSA-N	238.375	2.455	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@@H]1C1(C=O)CC1	1536014085	IFITVKBEWVTPJH-SNVBAGLBSA-N	239.315	2.365	30	40	BEEB	
C=C1[C@@H]2[C@H](O)[C@H]3[C@@H]([C@H](C(C)C)CC[C@]13C)[C@H]2O	2332243346	JKWAVUHQXGRTII-PUNCIGQSSA-N	236.355	2.213	30	40	BEEB	
COc1ccc(Cl)cc1C/C=N\N(C)C	5030993	MIFVGHZJSNGETQ-QPEQYQDCSA-N	226.707	2.439	30	40	BEEB	
N#CCSc1nc(-c2ccccc2)n[nH]1	6475893	ZLHMVZLRQACHHW-UHFFFAOYSA-N	216.269	2.087	30	40	BEEB	
CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1C=O	82351867	KNQREOBBZDSHPN-UWVGGRQHSA-N	227.304	2.269	30	40	BEEB	
Cc1ccccc1SCC(=O)N(C)CC#N	95957765	GFSMRLYQVRLWKL-UHFFFAOYSA-N	234.324	2.069	30	40	BEEB	
COc1ccnc(Oc2cccc(F)c2C#N)n1	95974621	PHBMLJCXKNRFKT-UHFFFAOYSA-N	245.213	2.288	30	40	BEEB	
CC(=O)O/N=C1/C=C(C(C)C)C(=O)C=C1C	100726028	ZUCFPFCGRFHARF-QBFSEMIESA-N	221.256	2.017	30	40	BEEB	
N#CC1(C#N)[C@@H]2C=CC=CC[C@H](C2)C1(C#N)C#N	102187569	ADDGMFWYLLYBEM-VXGBXAGGSA-N	234.262	2.206	30	40	BEEB	
O=Nc1ccc(C=C2C(=O)C=CC2=O)cc1	104121309	YZVUNKJJIYWSAV-UHFFFAOYSA-N	213.192	2.176	30	40	BEEB	
N=c1ccn(/C=C/C(=O)c2ccccc2)cc1	409415745	PJLIVHRUZICKLX-DHZHZOJOSA-N	224.263	2.321	30	40	BEEB	
CC(=O)C1=CN(c2ccccc2)CO[C@@H]1C	2031921	OZNHGMPBJPNVNO-LLVKDONJSA-N	217.268	2.342	30	40	BEEB	
N#C[C@@](F)(Br)C(F)(F)F	4329270	UYKONJMGEVDWRP-REOHCLBHSA-N	205.936	2.133	30	40	BEEB	biogenic,in-vitro
COc1ccc(/N=N/C(C#N)C#N)cc1	17149625	YZCHGZIONBCGFD-BUHFOSPRSA-N	200.201	2.195	30	40	BEEB	
N#Cc1ccsc1NC(=O)c1cccnc1	32988059	NCBPBRHTNCTRIR-UHFFFAOYSA-N	229.264	2.267	30	40	BEEB	
CCOC(=O)[C@H](C#N)c1cc(F)cc(F)c1	36449218	HMCJFZKHAIRFAM-SNVBAGLBSA-N	225.194	2.135	30	40	BEEB	in-vitro
CCc1ccc([C@]2(C)O[C@@H]2C(=O)OC)cc1	59442524	WFHMMHPLSNLQBX-YPMHNXCESA-N	220.268	2.036	30	40	BEEB	
CCC[C@]1(c2ccccc2)O[C@@H]1C(=O)OC	84324077	MMLHUQFNQPGRSM-DGCLKSJQSA-N	220.268	2.254	30	40	BEEB	
CC(=O)C(=CNc1ccc([N+](=O)[O-])cc1)C(C)=O	100077475	OBJPKCNSFHHYFO-UHFFFAOYSA-N	248.238	2.069	30	40	BEEB	
CC(C)(C)OC(=O)Nc1cccc(CC=O)n1	228938103	TYJMQZYNIRLAGA-UHFFFAOYSA-N	236.271	2.170	30	40	BEEB	
CC1(C)OB(C2=CC[C@](C)(O)CC2)OC1(C)C	306523018	MVSUFXACLHMPIE-ZDUSSCGKSA-N	238.136	2.479	30	40	BEEB	
CCC(=O)c1ccc(OC[C@@H]2CO2)cc1	2041778	SBINQSTVVUJXNJ-LLVKDONJSA-N	206.241	2.057	30	40	BEEB	
C[C@H]1CCCN(Cc2ccc(/C(N)=N/O)cc2)C1	19487657	YTWCGXLPWUHMIF-NSHDSACASA-N	247.342	2.013	30	40	BEEB	
O/N=C(/c1ccccc1)c1ccc(O)cc1O	32634057	RQMFMNVYRBQXKO-YPKPFQOOSA-N	229.235	2.324	30	40	BEEB	
C[C@H](C#N)CNC(=O)c1ccc2c(c1)CCCC2	71893497	RXIWQULCVXZTII-LLVKDONJSA-N	242.322	2.455	30	40	BEEB	
Cc1nc(Cl)cc(NC[C@@H](C)C#N)n1	80757374	WIGFVAFFBMNSDA-LURJTMIESA-N	210.668	2.010	30	40	BEEB	
N#CCC1(COC(=O)c2ccco2)CC1	96442780	CNPOBZMIYLIILQ-UHFFFAOYSA-N	205.213	2.130	30	40	BEEB	
C=C(Cl)CN1CC[C@H](CN(C)CCC)C1	96452801	UZZROWZDMFPBLE-GFCCVEGCSA-N	230.783	2.403	30	40	BEEB	
C/N=C1\[C@H](c2cccc(OC)c2)CCN1C	104118954	GCQVVCYDXMRRAO-FWJVZWRSSA-N	218.300	2.143	30	40	BEEB	
ON=C1CCCc2c1nc(-c1ccccc1)n2O	254315867	FOTAKYZZXWKROI-UHFFFAOYSA-N	243.266	2.302	30	40	BEEB	
CC(C)n1ncc2c1C[C@H](C#N)CCC2	575422964	FAOWNIGQLKKLLX-SNVBAGLBSA-N	203.289	2.483	30	40	BEEB	
COP(=O)(OC)[C@]1(C(C)(C)C)CO1	1563203	LQMCZLCKLLVBNJ-QMMMGPOBSA-N	208.194	2.245	30	40	BEEB	
NC(=S)N/N=C/CCC1CCCCC1	6158100	GSYOYLQFRRDIRO-XYOKQWHBSA-N	213.350	2.166	30	40	BEEB	
C=C(C)CNC(=S)N1CCCC[C@@H]1C	6469041	MBUMOOLRZNAAGF-JTQLQIEISA-N	212.362	2.311	30	40	BEEB	
O=C1/C(=C\c2ccc(F)cc2)N2CCC1CC2	12368680	ZENGXRZFUKYWDS-UKTHLTGXSA-N	231.270	2.461	30	40	BEEB	biogenic
C=C(C(=O)O)[C@@H](CCCCCC)C(=O)O	13660164	HKMDCNSGDQBQLI-SECBINFHSA-N	214.261	2.298	30	40	BEEB	biogenic,in-vitro
CC(C)CNC(=S)N/N=C\c1ccccc1	34262703	HNUVBDMWMOLFPE-ZROIWOOFSA-N	235.356	2.141	30	40	BEEB	
C#Cc1cccc(NC(=O)C[C@@H]2CCCO2)c1	46755016	SCDRTDSFQVRHQD-ZDUSSCGKSA-N	229.279	2.176	30	40	BEEB	
N#C[C@@H](CO)Cc1ccccc1Br	63064102	KCISUDUDBUCQHJ-QMMMGPOBSA-N	240.100	2.124	30	40	BEEB	in-vitro
C=CCN1CCN(c2nc(C)cs2)[C@@H](C)C1	69847955	BLVQZIMYOGHBBK-NSHDSACASA-N	237.372	2.148	30	40	BEEB	
Cc1cc(C)c(N)c(B2OC(C)(C)C(C)(C)O2)c1	209751737	XQEHKQFBWBIISY-UHFFFAOYSA-N	247.147	2.185	30	40	BEEB	
C=CCSc1ccc(C(=O)O)c(C)n1	218266312	CFNHGWKDXFCOGF-UHFFFAOYSA-N	209.270	2.366	30	40	BEEB	
CC#CCCOS(=O)(=O)c1ccc(C)cc1	1705575	KGKGDQZZMDWCRD-UHFFFAOYSA-N	238.308	2.114	30	40	BEEB	
CC1=C[C@H](C)[C@H](/C=N/NC(N)=S)[C@H](C)C1	4672355	SBOMWPMDKGHMIW-UXEOPAJMSA-N	225.361	2.044	30	40	BEEB	
CCCC[C@@H](ON=C(C)C)C(=O)OC	4804379	DOQMKQOIAIMKRO-SECBINFHSA-N	201.266	2.131	30	40	BEEB	in-vitro
C=CCCCCCCCCC(=O)NCCO	5193237	ISTASGAHDLTQRU-UHFFFAOYSA-N	227.348	2.402	30	40	BEEB	
C#CCNC(=O)[C@H](CCC)c1ccccc1	8395091	RWGLPOZZAZASHN-CYBMUJFWSA-N	215.296	2.320	30	40	BEEB	
CC(/C=C\c1cccc(C)c1)=N\NC(N)=S	17141562	BQFIXCOOHQGZJU-KOORZVIOSA-N	233.340	2.217	30	40	BEEB	
CCC(/C=N/N1C(=O)N[C@@](C)(CC)C1=O)CC	23219933	NNLVVHZBVGWUPS-OXBCTQFSSA-N	239.319	2.129	30	40	BEEB	
CCN(CC#N)[C@@H](C)Cc1ccc(OC)cc1	66885309	RRRORWFCCWPFCR-LBPRGKRZSA-N	232.327	2.472	30	40	BEEB	
C#CCCCCNCc1cccc([N+](=O)[O-])c1	95412298	OHKTUKJJDRSLIU-UHFFFAOYSA-N	232.283	2.488	30	40	BEEB	
C=CCNC(=O)COc1cccc2c1CCCC2	96125635	PTAJZXLEHKBXSQ-UHFFFAOYSA-N	245.322	2.246	30	40	BEEB	
CC#CCSCc1noc(C2CC2)n1	97144891	UNMBJYDSQHMYRH-UHFFFAOYSA-N	208.286	2.204	30	40	BEEB	
N#CCc1c([N+](=O)[O-])ccc2[nH]ccc12	199554859	DPAIAYPQFNULEC-UHFFFAOYSA-N	201.185	2.142	30	40	BEEB	
COc1ccc(/C=C/C(=O)[C@]2(C)CO2)cc1OC	518616	BVWFKZUUAAEAPP-DYLGSBMWSA-N	248.278	2.075	30	40	BEEB	biogenic
CC(=O)N[C@@H](C#N)c1ccc(Cl)cc1	1397912	DDZRYUYUKAQTMR-JTQLQIEISA-N	208.648	2.041	30	40	BEEB	
CCOS(=O)(=O)c1ccc(Cl)cc1	5860458	NXEDTZGUAGKMJS-UHFFFAOYSA-N	220.677	2.065	30	40	BEEB	
C=C(C)CNC(=S)Nc1cccc(C#N)c1	6238226	FJTUSZUADFFIHZ-UHFFFAOYSA-N	231.324	2.421	30	40	BEEB	
C[C@@H](CC#N)n1ccc(C(F)(F)F)n1	12394477	IFMKIPVORIETSY-LURJTMIESA-N	203.167	2.377	30	40	BEEB	
C=CCN(CC=C)C[C@H](N)Cc1ccccc1	20071217	QEALKSWBIUXRME-OAHLLOKOSA-N	230.355	2.230	30	40	BEEB	
C=CCNC(=O)[C@H](C)Nc1cccc(C)c1	20312487	QKNPRZRFEJDZPL-NSHDSACASA-N	218.300	2.098	30	40	BEEB	
CC(C)c1ccc(OCC(=O)N(C)CC#N)cc1	69527487	ZBVAUWJTJAFHPA-UHFFFAOYSA-N	246.310	2.171	30	40	BEEB	
N#CCC(=O)c1cc(Br)ccc1O	228939907	ZYWPQWJWZWTBHK-UHFFFAOYSA-N	240.056	2.251	30	40	BEEB	
CC(C)N(C[C@@H]1CO1)C(=O)OC(C)(C)C	1535641457	FJRFKZVSCKQTND-SECBINFHSA-N	215.293	2.031	30	40	BEEB	
C[C@@]1(/[N+]([O-])=C/c2ccco2)CCCCC1=O	2285910	FXFARYDDROZDQG-FNWMBBJUSA-N	221.256	2.111	30	40	BEEB	
C=CCNC(=O)c1ccc2ncsc2c1	24830492	LMZBJUPTMGCNAC-UHFFFAOYSA-N	218.281	2.212	30	40	BEEB	
C=C(Cl)CN1CCC(C(=O)OCC)CC1	40468388	IXVMOVHICIFHGV-UHFFFAOYSA-N	231.723	2.014	30	40	BEEB	
CC#CCN[C@@]1(CO)C[C@@H](C)CC(C)(C)C1	72308130	YBJLULBQTKFDRF-JSGCOSHPSA-N	223.360	2.177	30	40	BEEB	
COc1c(C#N)ccc(Br)c1F	98210935	KTNOFTBFCXSDFM-UHFFFAOYSA-N	230.036	2.468	30	40	BEEB	
CC(C)Cn1c(C#N)cc(N)c1Br	225889304	MFISYYNJZNQCCK-UHFFFAOYSA-N	242.120	2.360	30	40	BEEB	
N#Cc1c(N)cc(OC(F)(F)F)cc1F	396139822	VVRLCFLVYSNQDP-UHFFFAOYSA-N	220.125	2.178	30	40	BEEB	
CC#CC(=O)N[C@H](C)c1ccc2c(c1)CCC2	1567154887	PLQLOOJLYMYMAI-LLVKDONJSA-N	227.307	2.376	30	40	BEEB	
O=C1C[C@@H](c2ccccc2)C2=C(CCCC2=O)N1	243520	BBYMTXZYFNHJKE-NSHDSACASA-N	241.290	2.297	30	40	BEEB	biogenic
C=CC[C@]12CCC(=O)[C@]1(C)CC=C(O)C2=O	1620214	UAVGNMLSIHMHLQ-QWHCGFSZSA-N	220.268	2.333	30	40	BEEB	
Cc1nc(C#N)c(N/N=C/c2cccs2)o1	4276497	SIFXHNWMNUCTKL-WUXMJOGZSA-N	232.268	2.362	30	40	BEEB	
CC[C@@H]1S[C@@H](C)C/C(=N\NC(N)=S)[C@H]1C	4807622	UAUHIFSBKYNFHU-WJGLXXKGSA-N	245.417	2.116	30	40	BEEB	
CSC(=S)N/N=C(/C)c1ccco1	5503077	KVMRADISELZAMK-TWGQIWQCSA-N	214.315	2.241	30	40	BEEB	
CC[C@H]1S/C(=N\c2ccc(F)cc2)NC1=O	8326499	YNCOAHHZTLKACK-SECBINFHSA-N	238.287	2.455	30	40	BEEB	
COc1ccc(/C=N/O)cc1Br	11799830	PLVAXUFKSBKJPC-BJMVGYQFSA-N	230.061	2.266	30	40	BEEB	
CC(=O)C(C(C)=O)=C1Nc2cc(C)ccc2O1	40546137	WMXYMMBILKNJBB-UHFFFAOYSA-N	231.251	2.189	30	40	BEEB	
CS(=O)(=O)/N=C(\O)c1ccc2ccccc2c1	48478784	ADRJMSCSWODOIZ-UHFFFAOYSA-N	249.291	2.104	30	40	BEEB	
CN(CCC#N)c1ncnc2c1CCCCC2	94887340	YQWHLDSBICNPJR-UHFFFAOYSA-N	230.315	2.095	30	40	BEEB	
C=Cn1cc(CN(CCC#N)[C@H](C)C2CC2)cn1	225579955	NTLRWTXDUZGIRH-GFCCVEGCSA-N	244.342	2.498	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@H]1[C@@H]1CCCc2ccccc21	4804186	QKQYCEZLTRQUSS-HZSPNIEDSA-N	246.306	2.437	30	40	BEEB	
COP(=O)(Cc1ccc(C#N)o1)OC	5320403	RUCCTGBHIFJNRY-UHFFFAOYSA-N	215.145	2.137	30	40	BEEB	
C/N=C1/[C@H](c2cccc(OC)c2)CCN1C	16932161	GCQVVCYDXMRRAO-JOLOJFPGSA-N	218.300	2.143	30	40	BEEB	
Brc1ccc(C[C@H]2CO2)cc1	38235110	OWSUCIGLIXNPJE-VIFPVBQESA-N	213.074	2.390	30	40	BEEB	
CCC(=O)OCC#Cc1ccc(OC)c(F)c1	95632222	GLKMXXLGIXNMSC-UHFFFAOYSA-N	236.242	2.139	30	40	BEEB	
Nc1ccc2c(c1)/C(=N\O)c1ccccc1-2	100596497	RDXYSYYKBYOZFZ-SQFISAMPSA-N	210.236	2.476	30	40	BEEB	
CCCCCCCNCc1ccn(C)n1	112339284	OBUSAPXTJAKINK-UHFFFAOYSA-N	209.337	2.480	30	40	BEEB	
CCn1ncc(C#C[Si](C)(C)C)c1C	203600065	PQIYPZWIMZHCJM-UHFFFAOYSA-N	206.365	2.440	30	40	BEEB	
N#Cc1cnc(N)nc1Cc1ccc(Cl)cc1	223698154	FEPRIEOWERIPAS-UHFFFAOYSA-N	244.685	2.175	30	40	BEEB	
CN(C)/C=C1\CCc2ccc([N+](=O)[O-])cc2C1=O	1639303	KNKORHOLTZAGFJ-CSKARUKUSA-N	246.266	2.169	30	40	BEEB	
N/C(CSc1ccc2c(c1)CCCC2)=N\O	17185700	KDMPGNUFUYIDEW-UHFFFAOYSA-N	236.340	2.404	30	40	BEEB	
CN(C)/C=N/c1cccc2c1NSN2	18038481	SCKIUWVRNMEILC-UXBLZVDNSA-N	208.290	2.309	30	40	BEEB	
C#CCNC(=O)c1cc2ccccc2n1CC	49084175	OIRIZKDJVDNZNK-UHFFFAOYSA-N	226.279	2.024	30	40	BEEB	
C=C(C)CNC[C@H]1OCCc2ccccc21	168994	GTSIPQNNVZDQNP-CQSZACIVSA-N	217.312	2.466	30	40	BEEB	biogenic
C=CCn1c(SC)nc2c(c1=O)CCCC2	1588875	QZTRVKWSIUNVTA-UHFFFAOYSA-N	236.340	2.030	30	40	BEEB	
Cn1cc(C2=CC(=O)C=CC2=O)c2ccccc21	1692024	QBBMZYPVYXAFLH-UHFFFAOYSA-N	237.258	2.270	30	40	BEEB	
CCCCCCCCOC(=O)[C@@H](C)O	1706974	SFBIZPBTKROSDE-SNVBAGLBSA-N	202.294	2.271	30	40	BEEB	
CC1(C)CC2(C[C@@](C)(C#N)C1)OCCO2	5496773	OAJZQIAICUCTEU-NSHDSACASA-N	209.289	2.469	30	40	BEEB	
Cc1ccc(/N=C2/SCC(=O)N2C)cc1	12408676	QDZCWKXNZOSMKR-VAWYXSNFSA-N	220.297	2.188	30	40	BEEB	
CC(C)=C1CC[C@H](C)C/C1=N/NC(N)=S	17004273	UPAABZKHOOKUFQ-JPPCOQANSA-N	225.361	2.332	30	40	BEEB	
CCC[C@H](/C(=N/O)c1ccccc1)n1cncn1	17282141	HZKQVULAECMFRT-SIOXIVGBSA-N	244.298	2.498	30	40	BEEB	
C=C[C@H](CCC[C@H](C=C)OC(C)=O)OC(C)=O	17300541	IZZJPIDJHJEYFP-BETUJISGSA-N	240.299	2.392	30	40	BEEB	
CCCCNc1nc(C)c(C(=O)OC)cc1C#N	20219152	FTPOTAPUOQEDPC-UHFFFAOYSA-N	247.298	2.260	30	40	BEEB	
CC(C)N(CC#N)Cc1nccn1C(F)F	89869520	DNCWGBHKSNWUBI-UHFFFAOYSA-N	228.246	2.012	30	40	BEEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1Sc1ncccn1	100965120	SQWAHQAZCYNADD-XICHHVRWSA-N	235.312	2.197	30	40	BEEB	
C[Si](C)(C)C[Si](C)(C)C#CC(=O)O	199702369	UKWVOQZXKLWGMO-UHFFFAOYSA-N	214.413	2.199	30	40	BEEB	
CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	245333859	BJPSSVHNEGMBDQ-GZZJDILISA-N	246.306	2.420	30	40	BEEB	biogenic
C#C[C@]1(F)CCCN(C(=O)OC(C)(C)C)C1	261506938	CRNKNHLMSHAVMY-LBPRGKRZSA-N	227.279	2.359	30	40	BEEB	
CC1(C)OB(CC2CCNCC2)OC1(C)C	1535647257	HOHTWJDQWYIPPE-UHFFFAOYSA-N	225.141	2.078	30	40	BEEB	
O/C(CCC1CCCCC1)=N\c1nn[nH]n1	6855137	HNZYETOJLPAXAL-UHFFFAOYSA-N	223.280	2.148	30	40	BEEB	
CCC(CC)(CN=C(N)N)c1ccccc1	97009528	FRDHJOHGMWIXRY-UHFFFAOYSA-N	219.332	2.018	30	40	BEEB	
C#CC[C@@H](OC(=O)c1ccnn1C)C(C)(C)C	97165998	MBDYQPOMFVPNJH-LLVKDONJSA-N	234.299	2.015	30	40	BEEB	
C=CCC[C@@H](C)N[C@H]1CCC[C@@]1(C)CO	97375036	BRRIMTBJBRJNGL-AGIUHOORSA-N	211.349	2.482	30	40	BEEB	
CC[C@H](CC#N)OC(=O)c1ccoc1C	187997892	FEULYCZGENZVSH-SECBINFHSA-N	207.229	2.437	30	40	BEEB	
N#CC1(c2ccncc2Br)CC1	216234752	WKMTUOLTRLEKOZ-UHFFFAOYSA-N	223.073	2.399	30	40	BEEB	
C=CCOC(=O)CCC(=O)N(CCC)CCC	1687950	SUGUSHXIYSSVAQ-UHFFFAOYSA-N	241.331	2.144	30	40	BEEB	
C=CCNC(=S)Nc1ccccc1F	3163977	WQKCDHURVOYSLL-UHFFFAOYSA-N	210.277	2.298	30	40	BEEB	
C[C@H]1CN(Cc2ccccc2)C[C@@H]1C#N	4203271	SNGFETKZDQWILI-AAEUAGOBSA-N	200.285	2.278	30	40	BEEB	
CC(C)/C=C1\CCCC\C1=N/NC(N)=S	5380218	HCHGXAJSIXYCKG-IJQSQKGZSA-N	225.361	2.332	30	40	BEEB	
O=C1/C(=C\c2ccc(O)cc2)N2CCC1CC2	12657921	CFHYOKKDUDXGQD-UKTHLTGXSA-N	229.279	2.028	30	40	BEEB	biogenic
C#CC[C@@H](C(=O)C(C)(C)C)C(=O)C(C)(C)OC	20528614	CZZFLZWZKPYEEZ-JTQLQIEISA-N	238.327	2.235	30	40	BEEB	
N#C[C@H](C=O)c1ccc(Br)cc1	22126392	VOLNNEMGSUOGGO-MRVPVSSYSA-N	224.057	2.255	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@H]([C@@]2(C)CO2)C1	42332028	VHERDVXRTWPNJS-GXFFZTMASA-N	241.331	2.422	30	40	BEEB	
N#Cc1ccc(CNC(=O)c2ccco2)cc1	55460873	ALRHFFIJOWZQAC-UHFFFAOYSA-N	226.235	2.081	30	40	BEEB	
CN(CC#N)C(=O)C1(c2ccc(Cl)cc2)CC1	69417199	QHADYBPBBMWJCN-UHFFFAOYSA-N	248.713	2.354	30	40	BEEB	
N#Cc1cccc(NC(=O)NC2CCC2)c1	74641337	SMCOHFJWDHRBLG-UHFFFAOYSA-N	215.256	2.232	30	40	BEEB	
CCCSCC(=O)O[C@@H]1CC[C@H](C#N)C1	89960403	KZHJXELGCYVBBN-VHSXEESVSA-N	227.329	2.365	30	40	BEEB	
C[C@@H]1CC[C@@H](C=O)CN1C(=O)OC(C)(C)C	144871085	DSTJKJOIZJOPDY-NXEZZACHSA-N	227.304	2.221	30	40	BEEB	
N#Cc1ccc(C(F)(F)Br)nc1	196842551	NXTLGTBTLWVNCX-UHFFFAOYSA-N	233.015	2.397	30	40	BEEB	
CC(C)OP(=O)(OC(C)C)C(C#N)=[N+]=[N-]	207433655	DXCOPBPCSZMCQQ-UHFFFAOYSA-N	231.192	2.181	30	40	BEEB	
C[C@@H](/N=C1\CCCc2ccccc2N1)C(=O)O	198147	FQIWRMRKJLCEID-SECBINFHSA-N	232.283	2.306	30	40	BEEB	biogenic
C=CC[C@@]1(C(=O)OCC)CCCCC1=O	5179584	LVGFAEBVHISFKH-GFCCVEGCSA-N	210.273	2.255	30	40	BEEB	
O/N=C/c1ccc(OCc2ccncc2)cc1	32627236	CPMLLYKPNQNQPM-OQLLNIDSSA-N	228.251	2.469	30	40	BEEB	in-vitro
CCc1ccc(-n2nc(C)c(C#N)n2)cc1	57353033	MBLKNORMMASFTA-UHFFFAOYSA-N	212.256	2.010	30	40	BEEB	
CC/N=C(\NCC)N[C@H]1C[C@H]1c1ccccc1	58184963	LSJSLHYNLJYIMM-STQMWFEESA-N	231.343	2.118	30	40	BEEB	
CCCCCCCCN1C(=O)[C@H]2C[C@H]2C1=O	100935795	OARPPWYKZSLDTJ-PHIMTYICSA-N	223.316	2.352	30	40	BEEB	
Cc1c(N)cc(C#N)n1Cc1ccccc1F	225854549	HAYVNERBHZKYMN-UHFFFAOYSA-N	229.258	2.438	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)C1CCC1	620316549	CROJDWXBHBMCHH-TXEJJXNPSA-N	205.301	2.496	30	40	BEEB	
CC(C)N1CCc2cc(N)sc2[C@@H]1C#N	1772490885	NVZAEDFTTKLJIH-VIFPVBQESA-N	221.329	2.161	30	40	BEEB	
C[N+](CCC#N)(CCC#N)Cc1ccccc1	3160242	SKZBRAIBXDIJBD-UHFFFAOYSA-N	228.319	2.461	30	40	BEEB	
Cc1ccc(-c2csc(C/C(N)=N/O)n2)cc1	5601145	VILNYAGCDWFDLH-UHFFFAOYSA-N	247.323	2.407	30	40	BEEB	
C[C@H]1CCCN(c2ccccc2/C(N)=N/O)C1	20075751	WWMCVEUUYGCDBD-JTQLQIEISA-N	233.315	2.017	30	40	BEEB	
Cc1ccc(C(=O)N2CCC(C#N)CC2)cc1	32015585	BQBLNWZWWSIBRU-UHFFFAOYSA-N	228.295	2.371	30	40	BEEB	
CN1N=C(c2ccc(Cl)cc2)N(C)[C@@H]1S	43224405	LDLMVNHMAUEKNR-JTQLQIEISA-N	241.747	2.092	30	40	BEEB	
N#Cc1csc(CNc2cnccc2CO)c1	95448721	DJOZZFJVSIFBPW-UHFFFAOYSA-N	245.307	2.119	30	40	BEEB	
C=C(C)CN[C@@H](C)c1ccc(-n2ccnn2)cc1	96492474	NYPJXZSTHXZQPV-LBPRGKRZSA-N	242.326	2.494	30	40	BEEB	
C[C@H](O)[C@H]1CCCN(CC(C)(C)CCC#N)C1	97162231	FTCRBVXASDEVFN-STQMWFEESA-N	238.375	2.409	30	40	BEEB	
CCOC(=O)c1[nH]c(C)c(/C(C)=N\O)c1C	100670431	GVTLKBLWKJUIQO-JYRVWZFOSA-N	224.260	2.006	30	40	BEEB	
CC(C)COc1nn(C)c2cc(C#N)ccc12	225773038	IJWVUINDXAFVNF-UHFFFAOYSA-N	229.283	2.480	30	40	BEEB	
CCCCOc1c(N)cc(C#N)n1CC	225874064	MOLGUDJPLFXVIA-UHFFFAOYSA-N	207.277	2.141	30	40	BEEB	
N#Cc1ccc(Cc2nc(C(=O)O)cs2)cc1	2362797603	QXOJBFFIGWLVSC-UHFFFAOYSA-N	244.275	2.304	30	40	BEEB	
C=C(C)CS(=O)(=O)Cc1ccccc1	1758100	CKRQVBTYKBQOBC-UHFFFAOYSA-N	210.298	2.178	30	40	BEEB	
Fc1ccccc1C[C@@H]1N2CCC(CC2)[C@]12CO2	4085377	AYSSNEXAHXRWHG-LSDHHAIUSA-N	247.313	2.231	30	40	BEEB	
C=C(C)c1c(C(=O)OCC)noc1C(C)(C)O	12413635	BZZKRNRVRJDHBG-UHFFFAOYSA-N	239.271	2.112	30	40	BEEB	
Cc1ccc(C(=O)/C=C/c2ccnn2C)o1	32789526	DASHMXHHTCIEDJ-SNAWJCMRSA-N	216.240	2.218	30	40	BEEB	
COc1ccc(Br)c(CC=O)c1	43502195	QJVZAJYRNBKRQP-UHFFFAOYSA-N	229.073	2.199	30	40	BEEB	
N#Cc1cccc(NC(=O)N2CCSCC2)c1	48683105	WNZLVOABZGZODT-UHFFFAOYSA-N	247.323	2.139	30	40	BEEB	
COC(=O)[C@H]1O[C@]1(C)c1ccc(C)cc1C	84324134	PSMNVBXMHYMPKY-DGCLKSJQSA-N	220.268	2.090	30	40	BEEB	
CCC[C@H]1CC(=O)C=C(C)[C@@H]1C(=O)OC	100741337	GJKGEHSROKDRLN-ONGXEEELSA-N	210.273	2.111	30	40	BEEB	biogenic
Cc1nc(C(=O)Nc2ccc(CC#N)cc2)co1	186859412	YVSGTIHRJYYMRN-UHFFFAOYSA-N	241.250	2.301	30	40	BEEB	
C#CC1(NP(=O)(OC)OC)CCCCC1	1875415	IPOKUNSVDOPTAP-UHFFFAOYSA-N	231.232	2.313	30	40	BEEB	
N#CCCSc1nnc(NC2CC2)s1	8249366	NPWQIMYKSFQXMN-UHFFFAOYSA-N	226.330	2.118	30	40	BEEB	
N#Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)O)N2	8419664	ZYKBPAQAASAOOZ-GBIKHYSHSA-N	240.262	2.097	30	40	BEEB	
COc1ccc(OC)c2c(C#N)c[nH]c12	82592161	PEUQICACAAHIQI-UHFFFAOYSA-N	202.213	2.057	30	40	BEEB	
CCCC1CCC2(CC1)O[C@@H]2C(=O)OC	84324079	LGYYQBWKPRRDNV-SQLBVSGCSA-N	212.289	2.287	30	40	BEEB	
N#Cc1cc(Cl)c(O)nc1-c1cccnc1	96510647	KSBDESRHGSRQEM-UHFFFAOYSA-N	231.642	2.374	30	40	BEEB	
N#Cc1c(N)cc(C(F)(F)F)cc1F	97442035	CBOIQUHGIYWOAB-UHFFFAOYSA-N	204.126	2.298	30	40	BEEB	
O/N=C1/CCC[C@@H]1N1CCc2ccccc2C1	100986893	ZLJJKRYIVGXILX-RHIYTYFCSA-N	230.311	2.427	30	40	BEEB	
Cc1cccc(NC(=O)[C@H](C#N)C(=O)C2CC2)c1	103503991	JNGCNWDQJNEXAY-GFCCVEGCSA-N	242.278	2.052	30	40	BEEB	
CCCNc1nc(C)c(C(C)=O)cc1C#N	20218933	QXQMJUPZPGDDMP-UHFFFAOYSA-N	217.272	2.286	30	40	BEEB	
CC[C@](C)(O)C#Cc1ccc(OC)c(OC)c1	95631928	QTKYYNQYENFHKM-AWEZNQCLSA-N	234.295	2.216	30	40	BEEB	
FC(F)(F)C(F)(F)CCCOC[C@H]1CO1	98210590	GFPZCNPMTKHOJZ-LURJTMIESA-N	234.164	2.380	30	40	BEEB	
Nc1cnnc(N/N=C\c2ccccc2)c1Cl	33940941	POYVNDMNDPZUDE-NSIKDUERSA-N	247.689	2.158	30	40	BEEB	
N#Cc1cccc(-c2cncc(C=O)c2)c1	39927573	BOHZZEDUACILBG-UHFFFAOYSA-N	208.220	2.433	30	40	BEEB	
CC[C@]1(c2ccc(C)cc2)O[C@H]1C(=O)OC	59442536	SAOBWPJSOLJQCY-WCQYABFASA-N	220.268	2.172	30	40	BEEB	
CCC(=O)CC(=O)c1cccc(C#N)c1	70092537	WIYPLPZEPWZEKF-UHFFFAOYSA-N	201.225	2.110	30	40	BEEB	
C=C1COCCN(Cc2ccccc2)C1	91305231	TXJMBZFBNOAKQY-UHFFFAOYSA-N	203.285	2.075	30	40	BEEB	
N#Cc1c(F)cccc1OCC[C@H]1CCOC1=O	95974602	BGUSBCSBGXGOAQ-VIFPVBQESA-N	249.241	2.029	30	40	BEEB	
N#CC(C#N)/N=N\c1ccc([N+](=O)[O-])cc1	100436281	JGNLOOXOIBSOLU-SEYXRHQNSA-N	215.172	2.094	30	40	BEEB	
Cc1ccc([C@H]2CNC[C@@H]2C#N)c(Cl)c1	238547352	CUBLSXPEROIHSM-ONGXEEELSA-N	220.703	2.475	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@]2(C3CC3)O[C@@H]2C1	252509938	YYUYEDFLOYZRLT-ZWNOBZJWSA-N	239.315	2.175	30	40	BEEB	
CCCn1nnnc1/N=C(\O)c1ccccc1C	569427	SQBFLURVZBNDEU-UHFFFAOYSA-N	245.286	2.028	30	40	BEEB	
N#Cc1cc2nc3ccccn3c2cc1C#N	1422949	FEHLTJAKHOOLMR-UHFFFAOYSA-N	218.219	2.231	30	40	BEEB	
FC(F)OCC(F)(F)C(F)(F)F	2560089	NKEBKUGEYSHGKA-UHFFFAOYSA-N	200.053	2.423	30	40	BEEB	in-vitro
C#CCNC(=O)c1cc2cc(C)ccc2nc1C	12946795	QTXDDENQDKDHDR-UHFFFAOYSA-N	238.290	2.215	30	40	BEEB	
CCOc1cccc(/C=N/CCS)c1O	17174820	BVCAQHRPUXQEIW-XYOKQWHBSA-N	225.313	2.140	30	40	BEEB	
CCN(CCC#N)C(=O)NCCc1ccccc1	63974573	VSVCWWUBELZVTK-UHFFFAOYSA-N	245.326	2.174	30	40	BEEB	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3CCCC[C@H]3C2)c1	89762060	NDKVIKJCDLOQEI-RYUDHWBXSA-N	243.310	2.149	30	40	BEEB	
CC(C)CCO[C@@H]1CCN(CCC#N)C1	96459536	VIZUFQPZPUGVQT-GFCCVEGCSA-N	210.321	2.037	30	40	BEEB	
CC(C)(Oc1ccc(Cl)cc1)C(=O)NO	226290799	AFBZLEHHQFDFMS-UHFFFAOYSA-N	229.663	2.003	30	40	BEEB	
N#CCOC(=O)CCc1nc2ccccc2s1	3352504	JYNSCZPWDIIVMT-UHFFFAOYSA-N	246.291	2.296	30	40	BEEB	
CCc1ccc(N2C[C@@H](C#N)CC2=O)cc1	11894188	QPEHUROJXIDDLM-LLVKDONJSA-N	214.268	2.125	30	40	BEEB	
C=CCNC(=S)N/N=C/c1ccc(C)cc1C	13684371	ASEBMZBBCNIBHY-OQLLNIDSSA-N	247.367	2.287	30	40	BEEB	
COc1cccc(C(=O)N[C@](C)(C#N)C(C)C)c1	32735970	UOALGFHMYBDTDE-CQSZACIVSA-N	246.310	2.363	30	40	BEEB	
N#Cc1nc2cc(Br)ccc2o1	83320094	WTANBQWLQYOULE-UHFFFAOYSA-N	223.029	2.462	30	40	BEEB	
C=C(C)CN1CCNC(=O)C[C@H]1c1ccccc1	89914046	DNHZSLPMBOKVIP-AWEZNQCLSA-N	244.338	2.126	30	40	BEEB	
C[C@@]12CCC3(C[C@H]1CC[C@H]1O[C@@H]12)OCCO3	104082942	VOQOBIIWFFSTHZ-WISYIIOYSA-N	224.300	2.097	30	40	BEEB	
N#CC1(C#N)[C@H]2C=CC=CC[C@H](C2)C1(C#N)C#N	104282307	ADDGMFWYLLYBEM-NWDGAFQWSA-N	234.262	2.206	30	40	BEEB	
N#CC(C#N)=NNc1cccc(Br)c1	4194526	UHSPMWWBUAYGQI-UHFFFAOYSA-N	249.071	2.264	30	40	BEEB	
CC1=CNC(=S)[C@H](C#N)[C@H]1c1ccco1	5416358	MXMWZCPTYVTIKO-SCZZXKLOSA-N	218.281	2.337	30	40	BEEB	
CNCC#CCOc1c(C)cc(C)cc1C	58159029	KWVUCQOOFRDDNY-UHFFFAOYSA-N	217.312	2.213	30	40	BEEB	
COc1cccc(C#CCOC(=O)[C@@H]2C[C@@H]2C)c1	72295173	FLYJRNQUUMQLKO-SMDDNHRTSA-N	244.290	2.246	30	40	BEEB	
COC(=O)C#Cc1ccc(Cl)c(C)c1	95631698	NEPGFIYSOVTVHV-UHFFFAOYSA-N	208.644	2.173	30	40	BEEB	
COC(=O)C#Cc1cc(F)cc(Cl)c1	95633338	QGSDARREMPBJHE-UHFFFAOYSA-N	212.607	2.004	30	40	BEEB	
COC(=O)CCCCC(=O)c1ccc(C#N)cc1	167110724	SVVCPXCUBZVTEY-UHFFFAOYSA-N	245.278	2.474	30	40	BEEB	
CCCSc1nc(N)c(C#N)c(C2CC2)n1	225893725	GQAVYZLPKDAWKP-UHFFFAOYSA-N	234.328	2.310	30	40	BEEB	
O=C(/C=C(\O)c1ccncc1)c1ccncc1	226864616	KEQVTWUWWKYNAM-XFXZXTDPSA-N	226.235	2.258	30	40	BEEB	
N#CC(C#N)=NNc1ccc(Cl)c([N+](=O)[O-])c1	46485	IUPSBCHTLCOSAJ-UHFFFAOYSA-N	249.617	2.063	30	40	BEEB	
Cc1cccc(N2CCC(/N=C/[N+](C)(C)C)=N2)c1	5747872	OWZOQSUFFLQVBT-RVDMUPIBSA-N	245.350	2.253	30	40	BEEB	
C=CCNC(=S)N(C)C1CCCCC1	6451859	DLPBTWHAYOZBDI-UHFFFAOYSA-N	212.362	2.311	30	40	BEEB	
C#CCNC(=O)Cc1c(Cl)cccc1Cl	21903309	DHEPHCSWKWKKEN-UHFFFAOYSA-N	242.105	2.285	30	40	BEEB	
C[C@@H](C#N)NC(=O)c1ccc(C(F)(F)F)cc1	40350223	KQCSBBKEVXQTKR-ZETCQYMHSA-N	242.200	2.347	30	40	BEEB	
C#CC[C@H](C)OC(=O)c1ccccc1OC	83789098	YBUKLCOHWRNQLM-JTQLQIEISA-N	218.252	2.264	30	40	BEEB	
C#CCN(Cc1cccnc1C)CC1CC1	92099590	VJKCNEOSIZQKDN-UHFFFAOYSA-N	214.312	2.235	30	40	BEEB	
N#CCc1cc(Br)c2c(c1)OCO2	95863148	VYCXOKAPCNSQLH-UHFFFAOYSA-N	240.056	2.244	30	40	BEEB	
CC(=O)/N=C1/CSc2ccccc2N1C	104218225	CPWNGBKMHJSFFE-QXMHVHEDSA-N	220.297	2.174	30	40	BEEB	
Cc1ccc(Cl)cc1C/N=C(\N)N(C)C	252496578	PLZASYWDOQPQRG-UHFFFAOYSA-N	225.723	2.025	30	40	BEEB	
N#Cc1cc2nc[nH]c2cc1C(F)(F)F	258827964	DDRMCLNZZPAUKO-UHFFFAOYSA-N	211.146	2.453	30	40	BEEB	
C[C@@H]1CCCCC12C(C#N)(C#N)C2(C#N)C#N	1643790	AYTCZWVPUPCFAX-SNVBAGLBSA-N	224.267	2.264	30	40	BEEB	
O=[N+]([O-])c1ccc(/C=N/N2CCCCC2)cc1	3245722	QPQGLLKEELQLMD-JLHYYAGUSA-N	233.271	2.415	30	40	BEEB	
Cc1ccc(/C=N/n2c(C)nnc2C)s1	4143912	AYGWBFXVAHGHPQ-IZZDOVSWSA-N	220.301	2.147	30	40	BEEB	
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3CC[C@@]2(C)C=CC1=O	5534601	XJHDMGJURBVLLE-BAXNCUCXSA-N	246.306	2.420	30	40	BEEB	in-vitro
O=C(O)c1ccccc1/C=N/Nc1ccccn1	16051250	KTLKQLVQCFUCET-OQLLNIDSSA-N	241.250	2.226	30	40	BEEB	
CCN/C(S)=N\N=C/[C@@H]1CC=CCC1	16844319	WLNFMELKVVEJJS-ZPBHHCQCSA-N	211.334	2.224	30	40	BEEB	
N#Cc1cccc(C(=O)NC(C2CC2)C2CC2)c1	22534285	VFRJCFBOVMRLAO-UHFFFAOYSA-N	240.306	2.477	30	40	BEEB	
C=C(Br)CN1CCC[C@H](OCC)C1	71915930	YKWKSMQTBXGRSM-JTQLQIEISA-N	248.164	2.396	30	40	BEEB	
O/N=C/c1cccn1-c1ccccc1F	100468428	HMBBKNMWCKFKMB-MDWZMJQESA-N	204.204	2.425	30	40	BEEB	
C/C=C/C(=O)c1cc(OC)ccc1OC	101472500	CXVIXUKHWXCWQQ-SNAWJCMRSA-N	206.241	2.463	30	40	BEEB	
CC1(C)OB(C2=C[C@H]3CCCN3CC2)OC1(C)C	1083103457	DWNOKEULJKKCPV-GFCCVEGCSA-N	249.163	2.412	30	40	BEEB	
CCOC(=O)Cn1cc(C#N)c2ccccc21	555478	CFWYDUZBCAXYFF-UHFFFAOYSA-N	228.251	2.076	30	40	BEEB	
C=CCOC(=O)c1ccc(OCC)cc1	1598339	QTOFSHYIBOVZQY-UHFFFAOYSA-N	206.241	2.428	30	40	BEEB	
N#CCCSC(=S)N1CCCCC1	1606343	SBRFMBYFZOHTOX-UHFFFAOYSA-N	214.359	2.404	30	40	BEEB	
Cc1cc(C(F)(F)F)nn1CCC#N	2554036	ZVOIMOLHZIHAIE-UHFFFAOYSA-N	203.167	2.124	30	40	BEEB	
N#Cc1ccc(C(=O)NC2CCCC2)cc1	3222151	BONBERKBJZCJAS-UHFFFAOYSA-N	214.268	2.231	30	40	BEEB	
CC(=O)C(=CN1CCCCCCC1)C(C)=O	4267337	RDXGUYVFUUWUEL-UHFFFAOYSA-N	223.316	2.314	30	40	BEEB	biogenic
Cc1cc(=O)[nH]c(NN=C2CCC(C)CC2)n1	7891519	SXVXRAQRBDFUBT-UHFFFAOYSA-N	234.303	2.056	30	40	BEEB	
CS/C(=C\C(=O)c1ccccc1)C(=O)O	17025188	FRKNBINFSSWNCO-YFHOEESVSA-N	222.265	2.201	30	40	BEEB	
C=CCNC(=O)c1ccc2c(c1)CCCC2	39897766	KDOYYLVVYMCFLJ-UHFFFAOYSA-N	215.296	2.481	30	40	BEEB	
C=C(C)CN(CC)C(=O)CC[C@H]1CCCO1	40508738	CIOGRAMQRUWUIK-GFCCVEGCSA-N	225.332	2.370	30	40	BEEB	
CCN(Cc1ccc(C#N)cc1)[C@H](C)COC	42252119	HFNPPJLQDUNYKP-GFCCVEGCSA-N	232.327	2.415	30	40	BEEB	
C=CCN1CCN(Cc2cccs2)CC1	60942550	SUDAFDXBILWUDX-UHFFFAOYSA-N	222.357	2.052	30	40	BEEB	
N#CCCOCC(F)(F)C(F)(F)F	72265864	YLNJNVLPRYTVNI-UHFFFAOYSA-N	203.110	2.114	30	40	BEEB	
C=CCNC(=S)/N=c1\ccccn1CCCC	100251054	YCBSPAHOVWTVKL-NTCAYCPXSA-N	249.383	2.249	30	40	BEEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCCCCC1	100950458	SGPMTQRECRYWLQ-GKAHZJRBSA-N	222.332	2.491	30	40	BEEB	
N#C[C@]12CCCC[C@@H]1C[C@H]1CCC[C@@]1(C#N)N2N	102667494	LPUCJFQBIRHODF-SYQHCUMBSA-N	244.342	2.081	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@@]2(C3CC3)O[C@@H]2C1	252509937	YYUYEDFLOYZRLT-MFKMUULPSA-N	239.315	2.175	30	40	BEEB	
N#CCc1nc(-c2ccccc2Cl)no1	3389506	UYXSPNGDHZUTRL-UHFFFAOYSA-N	219.631	2.456	30	40	BEEB	in-vitro
CC(C)(C)OC(=O)NC1(C#N)CCCC1	12357028	LRMWZGZPJOFYIM-UHFFFAOYSA-N	210.277	2.347	30	40	BEEB	in-vitro
CC(C)NC(=O)CSCc1ccc(C#N)cc1	69063983	ODTWINUTXPWMMA-UHFFFAOYSA-N	248.351	2.316	30	40	BEEB	
N#Cc1cccn1-c1ccccc1[N+](=O)[O-]	160011189	KCBLCDDHUFTFHY-UHFFFAOYSA-N	213.196	2.257	30	40	BEEB	
N#Cc1cccc(NC(=S)NC2CC2)c1	2641286	AZBGGXBVEJLEAZ-UHFFFAOYSA-N	217.297	2.007	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(C)=CC[C@H]1O	4098178	PLSSEPIRACGCBO-PFFFPCNUSA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
C=CCOC[C@H](O)CN(CCCC)CCCC	5551866	NYVHLABFRTXODG-CQSZACIVSA-N	243.391	2.452	30	40	BEEB	
CCC(C)(C)NC(=O)c1ccc(C#N)cc1	16468200	PUQCJTHOYPEEKN-UHFFFAOYSA-N	216.284	2.477	30	40	BEEB	
Nc1cccc2c1/C(=N/O)c1ccccc1-2	22241199	BDSXMGOJLCUTDE-FYWRMAATSA-N	210.236	2.476	30	40	BEEB	
CC(C)c1ccc(-n2ncc(C#N)c2N)cc1	32015198	QVGYSLPAHYVSFV-UHFFFAOYSA-N	226.283	2.450	30	40	BEEB	
C[C@@H]1CC(C)(C)C[C@](CO)(NCCCC#N)C1	80901812	LNHINPKYCKLPQK-TZMCWYRMSA-N	238.375	2.457	30	40	BEEB	
N#Cc1c[nH]c(C(=O)N2CCC[C@@H]3CCC[C@@H]32)c1	95406975	DFVHXOZITHNVOM-AAEUAGOBSA-N	243.310	2.291	30	40	BEEB	
C#CC[C@@H](OC(=O)c1cc(C#N)cn1C)C(C)C	95409375	DUDFSAAYNDLPBX-CYBMUJFWSA-N	244.294	2.101	30	40	BEEB	
CC[C@H](C(C)=S)C(C#N)(C#N)C(C#N)C#N	100258023	IGXOYQVLQSGOEV-SNVBAGLBSA-N	230.296	2.099	30	40	BEEB	
N#CCCCS(=O)(=O)C/C=C/c1ccccc1	195579456	TYSDTTJPZLAKGQ-RMKNXTFCSA-N	249.335	2.418	30	40	BEEB	
C=CCN/C(S)=N/N=C\c1sccc1C	5453704	SCCREPNJWIJACN-GHXNOFRVSA-N	239.369	2.452	30	40	BEEB	
CC1=NOC(=O)/C1=C/c1ccccc1C	5706564	NZFZLCJYRLGOEO-YRNVUSSQSA-N	201.225	2.311	30	40	BEEB	
C=CCNC(=O)c1oc2ccccc2c1COC	6582116	GOOPOHHWXMHWOA-UHFFFAOYSA-N	245.278	2.495	30	40	BEEB	
COc1ccc(-n2cccc2/C=N/O)cc1OC	17041257	YZBXKWYECFMNGF-NTEUORMPSA-N	246.266	2.303	30	40	BEEB	
C=CCNC(=O)Nc1ccc(OC)c(F)c1	48450943	YYFPDBWPRGUFKM-UHFFFAOYSA-N	224.235	2.142	30	40	BEEB	
Cc1cccc(Oc2nccnc2C#N)c1	54379789	PLSDMTCUTYJDAM-UHFFFAOYSA-N	211.224	2.449	30	40	BEEB	
N#Cc1sc(N)nc1-c1ccc(F)cc1	77327551	BYCWHBXYLJAAEH-UHFFFAOYSA-N	219.244	2.403	30	40	BEEB	
CN/C(=N/C1CCCC1)NC1CCCC1	83869880	LBRKZMQPGXMDCD-UHFFFAOYSA-N	209.337	2.037	30	40	BEEB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/O)C/C2=N\O	100363351	IPZDCUXXBJKESD-RJFQROQRSA-N	210.277	2.493	30	40	BEEB	
C(=N/N1CCCCC1)\c1ccc2c(c1)OCO2	110315	ZLBMUMFDAHWGPV-NTEUORMPSA-N	232.283	2.235	30	40	BEEB	
CCO/C=N/N=c1\sc2ccccc2n1C	2274533	HKKCLWCRVDNDMC-JERBJKNKSA-N	235.312	2.120	30	40	BEEB	
N/C(=N/O)c1c(Cl)cccc1Cl	12369552	MULRGOOZFNLPFF-UHFFFAOYSA-N	205.044	2.088	30	40	BEEB	in-vitro
O=C1C(Cl)=C(Cl)C(=O)[C@@H]2CC=CC[C@H]12	18102119	PLDBBYXWWYYNNQ-OLQVQODUSA-N	231.078	2.410	30	40	BEEB	
CN[C@H]1CCc2[nH]c3ccc(C#N)cc3c2C1	22009274	WPDCBQPOJXEMKM-JTQLQIEISA-N	225.295	2.116	30	40	BEEB	in-vitro
CC(=O)[C@@H](C=O)Cc1ccccc1Cl	31658821	NHPXLRPRCJJPLB-SNVBAGLBSA-N	210.660	2.287	30	40	BEEB	
CCNc1oc(-c2cccnc2)nc1C#N	35672280	VGLQETHEJCUSCU-UHFFFAOYSA-N	214.228	2.040	30	40	BEEB	
CCOC(=O)[C@@](C)(C#N)Cc1ccccc1	36456580	REKQIBZXKNXEAX-CYBMUJFWSA-N	217.268	2.322	30	40	BEEB	in-vitro
C=C(C)COCCNC1Cc2ccccc2C1	90450854	JVSVCRCJRADYMT-UHFFFAOYSA-N	231.339	2.336	30	40	BEEB	
N#Cc1cccc2c1C1[C@H]3C4C5[C@@H]3C2[C@@H]5[C@H]14	104286294	IXQLOWISEBXKDF-UAXYONPLSA-N	205.260	2.491	30	40	BEEB	
CC(C)C(=O)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1	536953722	PANUWOIYTVYKPF-NSHDSACASA-N	232.239	2.427	30	40	BEEB	
C[C@H]1C[C@@H]1C(=O)Nc1ccc(C#N)cc1	14908496	QTBPTCBJFMNTKA-KWQFWETISA-N	200.241	2.153	30	40	BEEB	
Cc1cc(NC(=O)c2cccc(C#N)c2)no1	19505695	LXXWPSQFOAJIAM-UHFFFAOYSA-N	227.223	2.107	30	40	BEEB	
N#C[C@H]([C@H](O)c1ccccc1)N1CCCCC1	31760408	VVOLPFYPCCYZQQ-ZIAGYGMSSA-N	230.311	2.098	30	40	BEEB	
CCON=C1CCN(C(=O)C(C)(C)C)CC1	84802804	GIWXXGFKGWLDBF-UHFFFAOYSA-N	226.320	2.047	30	40	BEEB	
N#Cc1cccnc1N[C@@H]1CCC[C@@H]2OCC[C@@H]21	95415139	MCTSXXWTWACOEZ-UPJWGTAASA-N	243.310	2.323	30	40	BEEB	
Cc1cc(F)ccc1-n1c(C)ccc(C#N)c1=O	115685795	NZSDCSXUGWZPMB-UHFFFAOYSA-N	242.253	2.465	30	40	BEEB	
C#C[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1	148279875	DTHXBYFRDCALDU-ZJUUUORDSA-N	209.289	2.313	30	40	BEEB	
C=C(Cl)CN1C(=O)CCc2cc(O)ccc21	218780811	LRNKRELYRNCKJR-UHFFFAOYSA-N	237.686	2.424	30	40	BEEB	
CCn1nc(Cc2cccc(C)c2)c(C#N)c1N	225829925	JUUNCOJAWOWCDU-UHFFFAOYSA-N	240.310	2.256	30	40	BEEB	
COc1ccc(/C=C/C(=O)[C@@]2(C)CO2)cc1OC	518618	BVWFKZUUAAEAPP-HZRUHFOJSA-N	248.278	2.075	30	40	BEEB	biogenic
Cc1ccc(CN/C(N)=N/Cc2ccco2)cc1	58159563	FVHNLGNWMJZRRT-UHFFFAOYSA-N	243.310	2.193	30	40	BEEB	
C=CCOc1cc(OC)sc1C(=O)O	96510882	CPAULLMSNKLGLG-UHFFFAOYSA-N	214.242	2.020	30	40	BEEB	
COc1ccccc1C[C@@H](NCC#N)C(C)C	97110982	ITJWFSOEBILMKJ-CYBMUJFWSA-N	232.327	2.375	30	40	BEEB	
C=C(C)CN(C)/C(=N\CC)NCCc1ccco1	154711479	HWLMOWOVVRRANO-UHFFFAOYSA-N	249.358	2.296	30	40	BEEB	
CCn1c(C#N)cc(N)c1N1C[C@H](C)C[C@@H](C)C1	225867039	HVIDSZDWUSWYPP-GHMZBOCLSA-N	246.358	2.444	30	40	BEEB	
N#CC1CN(c2ncccc2C(F)(F)F)C1	575607898	QYYXDEUJQJPYMB-UHFFFAOYSA-N	227.189	2.060	30	40	BEEB	
C=CCOc1ccc2[nH]cc(CCN)c2c1	2099716	WWJHYQBRDZFAIK-UHFFFAOYSA-N	216.284	2.234	30	40	BEEB	biogenic
Cc1n[nH]cc1/N=C/c1ccc([N+](=O)[O-])cc1	18115475	NHWMLYBXNNEKQZ-WUXMJOGZSA-N	230.227	2.377	30	40	BEEB	
C#CCN1CCc2cc(OC)c(OC)cc2[C@H]1C	19312876	IIRXVYCZSANUBQ-LLVKDONJSA-N	245.322	2.256	30	40	BEEB	
Cc1cc(Cl)ccc1-n1nc(C)c(C#N)n1	45954258	HFPSVVUBQZZIBS-UHFFFAOYSA-N	232.674	2.409	30	40	BEEB	
C#CCN1CCO[C@H](c2ccc(Cl)cc2)C1	52248057	HMZUHSUVKVCOHG-ZDUSSCGKSA-N	235.714	2.347	30	40	BEEB	
C/C(=N/N1CCOCC1)c1ccc2c(c1)CCC2	89262300	DIJVDERQQMMJRW-VBKFSLOCSA-N	244.338	2.232	30	40	BEEB	
C=CCCS(=O)(=O)Nc1ccc(O)c(C)c1	95990427	DKGPGCVDFRSYBA-UHFFFAOYSA-N	241.312	2.018	30	40	BEEB	
CCCCCCCNCCC(=O)OCC	100016228	REFIFNNSZWZNAX-UHFFFAOYSA-N	215.337	2.500	30	40	BEEB	
CC(C)COc1ccc(CO)cc1C#N	575423401	MWULMIVIWXQCAC-UHFFFAOYSA-N	205.257	2.085	30	40	BEEB	
CCCCCCCCOC(=O)[C@H](C)O	2042354	SFBIZPBTKROSDE-JTQLQIEISA-N	202.294	2.271	30	40	BEEB	
CN1CCC(=NNc2nc3ccccc3[nH]2)CC1	4864249	QCCXEYHQHRKZFA-UHFFFAOYSA-N	243.314	2.056	30	40	BEEB	
CC/C(=N\NC(=S)SC)c1ccccn1	16939903	MCLRNMXHSBDIJN-XYOKQWHBSA-N	239.369	2.433	30	40	BEEB	
C=CCN(CN(CC)CC)CN(CC)CC	19319188	CAFYZRAFDFVQFY-UHFFFAOYSA-N	227.396	2.073	30	40	BEEB	
C[C@@H]1C[C@@H](C)CN(c2ncccc2C#N)C1	19436971	CLCWKGRKVKNGOX-GHMZBOCLSA-N	215.300	2.436	30	40	BEEB	
C#CCNC(=O)c1cc(SC)ccc1Cl	22761623	KHCFZMRQNOZJBX-UHFFFAOYSA-N	239.727	2.425	30	40	BEEB	
O=CCc1cc(F)ccc1Br	36473544	CSZAWKYBHOEQQD-UHFFFAOYSA-N	217.037	2.330	30	40	BEEB	
C[C@H](OC[C@@H]1CO1)c1ccc(F)cc1F	95096367	BBYJAHIWKKSGPJ-IONNQARKSA-N	214.211	2.441	30	40	BEEB	
CCC(=O)OCC#Cc1ccc(F)cc1C	95632315	FXRYTQDFUFJGNY-UHFFFAOYSA-N	220.243	2.439	30	40	BEEB	
COc1ccc(OC)c(C#CC2(O)CCCC2)c1	95632968	LXIHSWZXERJAOP-UHFFFAOYSA-N	246.306	2.360	30	40	BEEB	
ON=Cc1ccc(F)c(Br)c1	242437250	BVCUJFUCTMJVTK-UHFFFAOYSA-N	218.025	2.396	30	40	BEEB	
COc1ccc(Oc2ncc(C#N)cn2)cc1	1396402	YYQMIODVDMZMHK-UHFFFAOYSA-N	227.223	2.149	30	40	BEEB	
[O-]/[N+](=C\c1ccccn1)Cc1ccccc1	4235701	PIXOZLLDJAWSOV-PTNGSMBKSA-N	212.252	2.211	30	40	BEEB	
O/N=C1\CCCCCC[C@H]1n1cnnc1	5778336	ZXNXWGISWHMYPG-QQMDNXKGSA-N	208.265	2.004	30	40	BEEB	
C#CCOc1c(Cl)cc(/C=N\O)cc1OC	12729802	OUWRHUPJNGGXOW-QPEQYQDCSA-N	239.658	2.169	30	40	BEEB	
N#CCc1ccc(NC(=O)c2ccc[nH]2)cc1	36395654	LEGIUFHJSSRMNO-UHFFFAOYSA-N	225.251	2.333	30	40	BEEB	
Cc1ccn(Cc2ccc(C#N)cc2F)c(=O)c1	61909244	JWLDZENMJSAORW-UHFFFAOYSA-N	242.253	2.216	30	40	BEEB	
C[C@@H](C#N)NC(=O)C1(Cc2ccccc2)CCC1	96466312	YZRYLYVEJDVNGE-LBPRGKRZSA-N	242.322	2.428	30	40	BEEB	
N#CCCn1cc(-c2ccccc2[N+](=O)[O-])cn1	97085579	AVYCVXHBJHCTIK-UHFFFAOYSA-N	242.238	2.372	30	40	BEEB	
Cc1c(/C=N\O)nc2ccccc2c1C(=O)O	104054713	BAIMCWDOBUSFEC-MLPAPPSSSA-N	230.223	2.050	30	40	BEEB	
CC1=CC(=O)C23[C@H]4C=C[C@H]5[C@H]4[C@@H]4[C@H](C=C[C@H]42)C153	104289175	BVWKKZLOECBDCT-LVCPLRASSA-N	222.287	2.366	30	40	BEEB	
C#C[C@]12C[C@H]1CCN(C(=O)OC(C)(C)C)C2	1083813048	YREJLWBXJRIHPZ-ZWNOBZJWSA-N	221.300	2.267	30	40	BEEB	
CC1(C)CO[C@@H](c2ccccc2)CN1CC#N	66897157	WLSUAZWWVPRCEG-CYBMUJFWSA-N	230.311	2.362	30	40	BEEB	
CC1=CC(=O)C[C@H](c2ccc(O)cc2)O1	77031593	STTXNQGVHWYOHI-GFCCVEGCSA-N	204.225	2.327	30	40	BEEB	biogenic
C[C@@H]1CN([C@H](C#N)c2cccc(F)c2)CCO1	106540619	BNOBFCYHCQYVAN-ZWNOBZJWSA-N	234.274	2.111	30	40	BEEB	
CC(C)Sc1nc(N)c(C#N)c(C2CC2)n1	225893704	PMNGBTLGMMCCMA-UHFFFAOYSA-N	234.328	2.308	30	40	BEEB	
C#Cc1c(F)c(F)c(F)c(C#C)c1C#C	1083806933	ACNDOPQJZGGOAU-UHFFFAOYSA-N	204.150	2.048	30	40	BEEB	
COc1ccc(/C=C\C(=O)[C@]2(C)CO2)cc1	6073093	JZHPLWCDDUICIM-UJZCVKTISA-N	218.252	2.066	30	40	BEEB	
C[C@H]1CN(C)[C@@H](C)/C(=C/c2ccco2)C1=O	13777863	APPPFSHVPNUUPK-LUYHOPOFSA-N	219.284	2.202	30	40	BEEB	
CC/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16891680	NFQHZOZOFGDSIN-YHYXMXQVSA-N	238.203	2.311	30	40	BEEB	
N#C[C@H](N)c1ccc(C(F)(F)F)cc1	22172399	XNINJDSNBGQKDL-QMMMGPOBSA-N	200.163	2.229	30	40	BEEB	
Cc1noc(C)c1/N=C/c1ccc(C(N)=O)cc1	58406435	KJYVNFBQHSHTAD-VIZOYTHASA-N	243.266	2.141	30	40	BEEB	
CC(C)CS[C@H](C(N)=O)c1ccc(C#N)cc1	79358846	LCCROZPVBKHSLZ-LBPRGKRZSA-N	248.351	2.474	30	40	BEEB	
C=CCN(CC=C)[C@@H](CO)Cc1ccccc1	95951339	GDSPMISVPTWDFR-OAHLLOKOSA-N	231.339	2.264	30	40	BEEB	
CN1C(=O)CCc2cc(SCC#N)ccc21	218796281	NBBIMUQKXMDADK-UHFFFAOYSA-N	232.308	2.211	30	40	BEEB	
O=[N+]([O-])c1ccc(N/N=C\c2ccsc2)nc1	408748952	CYNNRIDRNACAHM-XGICHPGQSA-N	248.267	2.497	30	40	BEEB	
CC1=C2CCCC[C@@]2(C)C=C(C(=O)O)C1=O	1714647	CKCKUYGNNBAVOH-ZDUSSCGKSA-N	220.268	2.477	30	40	BEEB	
CC(C)=CCC/C(C)=C/C=N/NC(N)=S	17381090	OVUJOZUSCSTKGA-OOHIBURESA-N	225.361	2.498	30	40	BEEB	
CCOC(=O)[C@H]1O[C@]1(C)c1cccc(F)c1	84324669	NACXBCPVLNARKS-ZYHUDNBSSA-N	224.231	2.003	30	40	BEEB	
CC(C)=C/C(O)=N/S(=O)(=O)C1CCCC1	84670881	KCXMFKUXYISUPT-UHFFFAOYSA-N	231.317	2.182	30	40	BEEB	
C#CCN(CC1CC1)C(=O)/C=C/c1ccc(C)o1	95435390	IDAUGOKWXZSNKL-CMDGGOBGSA-N	243.306	2.473	30	40	BEEB	
C#CC[C@H](OC(=O)c1cncnc1C)C(C)(C)C	159667442	WNPCEKHQDPGFIF-LBPRGKRZSA-N	246.310	2.380	30	40	BEEB	
Cc1cc(C)c(C#N)c(-n2nnc3ccccc32)n1	193757	SSLBGTDMYCGELZ-UHFFFAOYSA-N	249.277	2.304	30	40	BEEB	
N/C(=N\O)c1ccc(C2SCCS2)cc1	4284621	AXEYECLLPRETIK-UHFFFAOYSA-N	240.353	2.260	30	40	BEEB	
O=C(NCC[C@H]1CC[C@@H]2O[C@@H]2C1)c1ccccc1	4532368	JOWQMJSZCXFJIP-KWCYVHTRSA-N	245.322	2.374	30	40	BEEB	
N/N=C(\c1ccccc1)[C@@H](O)c1ccccc1	25500102	OOBLTHBDEQYJJR-BXWAGETQSA-N	226.279	2.083	30	40	BEEB	
C#Cc1cccc(NC(=O)[C@@H](C)SC)c1	33242666	XAFTYTPZLJXGQO-SECBINFHSA-N	219.309	2.358	30	40	BEEB	
N#CC1(C(=O)Nc2ccc(F)c(F)c2)CC1	44225595	IMLGJUDVTWJJRF-UHFFFAOYSA-N	222.194	2.207	30	40	BEEB	
COc1ccc(/N=N\C(C#N)C#N)cc1	66031458	YZCHGZIONBCGFD-YPKPFQOOSA-N	200.201	2.195	30	40	BEEB	
CC#CCNc1cc(C(=O)NC2CC2)ccc1C	95988302	BVTNWUZYIXCRSD-UHFFFAOYSA-N	242.322	2.322	30	40	BEEB	
CC1=CC(=O)/C(=C/Nc2ccccc2)C(=O)O1	100834978	QSIMTUMHBBKURG-FLIBITNWSA-N	229.235	2.012	30	40	BEEB	
C=CCCN1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1	110662730	KETOBESHQHAFFQ-SOUVJXGZSA-N	234.387	2.369	30	40	BEEB	
CCn1nc(Cc2ccc(F)cc2)c(C#N)c1N	225830010	AADFSSNYRNTOLU-UHFFFAOYSA-N	244.273	2.087	30	40	BEEB	
CC1=NOC(=O)C1=NNc1ccccc1Cl	254524384	OOTHTARUZHONSW-UHFFFAOYSA-N	237.646	2.041	30	40	BEEB	
Cc1ncc(C#N)c(C)c1Br	3881103	QJIDZLYWLXOVCJ-UHFFFAOYSA-N	211.062	2.333	30	40	BEEB	in-vitro
C#CCNC(=O)c1cc2ccc(F)cc2nc1C	12921906	HZCKLOAGRGVWQD-UHFFFAOYSA-N	242.253	2.045	30	40	BEEB	
C/C(=N\N=C(/S)N1CCCC1)c1ccc[nH]1	16940361	DHYCUAXPRSHGFA-UKTHLTGXSA-N	236.344	2.120	30	40	BEEB	
CCOc1ccc(OCC)c(NC(=O)CC#N)c1	19479726	VJINQIFSFXCLGX-UHFFFAOYSA-N	248.282	2.336	30	40	BEEB	
CCc1ccc2c(c1)c(=O)ccn2CCC#N	62719748	VONYTAADPBDUSZ-UHFFFAOYSA-N	226.279	2.478	30	40	BEEB	
C[C@@](CO)(NCCCC#N)C1CCCCC1	76020075	IIOHTVNSIAAYMV-ZDUSSCGKSA-N	224.348	2.211	30	40	BEEB	
C=CCOC(=O)c1ccc(N(C)CC)cc1	95381685	COMMNGCVRGYOQL-UHFFFAOYSA-N	219.284	2.486	30	40	BEEB	
CCN(C[C@@H](C)C#N)c1ncc(Cl)cn1	95411575	QJKLYMZPDFKTPT-QMMMGPOBSA-N	224.695	2.116	30	40	BEEB	
CCCCCCCC(=O)N1CCNC[C@@H]1C	100414830	WDOBQGPDIWSACZ-LBPRGKRZSA-N	226.364	2.167	30	40	BEEB	
CCc1ccc(NC(=O)C2(C#N)CC2)cc1	156829811	RIHRCJJJUFPVDM-UHFFFAOYSA-N	214.268	2.491	30	40	BEEB	
C#CCCCNC(=O)N[C@H](CC)CC=C	252501937	UMCXYKWIAGGCDB-LLVKDONJSA-N	208.305	2.054	30	40	BEEB	
CCc1ccc(OCCOC[C@@H]2CO2)cc1	2454848	JGWDGZRBHRSZIU-CYBMUJFWSA-N	222.284	2.043	30	40	BEEB	
C=CCNc1c([N+](=O)[O-])c(=O)oc2ccccc12	3895932	WSCNXEOJFHGSDD-UHFFFAOYSA-N	246.222	2.299	30	40	BEEB	
CC(=O)O/N=C(C)\C(C)=N/Nc1ccccc1	17130966	QMNKAEKFRLGXDN-VIYDEIPASA-N	233.271	2.413	30	40	BEEB	
C/C(=N\O)c1ccc(NC(=O)C2CC2)cc1	19809045	DCPRNHHMNTWKPK-RIYZIHGNSA-N	218.256	2.233	30	40	BEEB	in-vitro
C#C[C@@H](Cc1ccccc1)NC(=O)/C=C/C=C	38338058	SVZZUYAWJRODEA-GJIAFCOMSA-N	225.291	2.089	30	40	BEEB	
C=CCN1CCC(N2CCCCC2)CC1	52003415	KXYMUBRXZXKHJX-UHFFFAOYSA-N	208.349	2.123	30	40	BEEB	
C=C(C)CN1CCN(c2cccc(OC)c2)CC1	58039037	AIACNYCLTIISJY-UHFFFAOYSA-N	246.354	2.393	30	40	BEEB	
CCCN1CC[C@H](CNc2ccc(C#N)cn2)C1	97159669	XEDPOPVLNGWMBN-CYBMUJFWSA-N	244.342	2.097	30	40	BEEB	
CCOc1ccc(/C=C2\C(=O)ON=C2C)cc1	113857230	NJPBJSRNDUSBJP-WQLSENKSSA-N	231.251	2.401	30	40	BEEB	
N#Cc1cccn1-c1ccc([N+](=O)[O-])cc1	160038470	SBIRPDMRLRDALH-UHFFFAOYSA-N	213.196	2.257	30	40	BEEB	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21	238779603	PLSSEPIRACGCBO-NLRWUALESA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
N#Cc1ncc(C(F)(F)F)nc1Cl	261189302	NGYPCJPDZYNHBY-UHFFFAOYSA-N	207.542	2.020	30	40	BEEB	
C#C[C@@](C)(O)CCc1ccc(OC)cc1	112585	IQYKMHXFGUOKBB-CYBMUJFWSA-N	204.269	2.012	30	40	BEEB	
COc1ccc(C(=O)O/N=C/c2ccco2)cc1	1001422	CDQDZCFMMGVDJW-NTEUORMPSA-N	245.234	2.479	30	40	BEEB	
CCOc1ccc(NN=C(C(C)=O)C(C)=O)cc1	3079056	GAQQGSJWQDZYJH-UHFFFAOYSA-N	248.282	2.031	30	40	BEEB	
N#CCCN1CCN(CCC#N)c2ccccc21	4826139	WYMJLMZYLJBEJG-UHFFFAOYSA-N	240.310	2.140	30	40	BEEB	
CC1(c2nc3ccccc3cc2C#N)OCCO1	13284370	AOWUHTFVAOXNJY-UHFFFAOYSA-N	240.262	2.326	30	40	BEEB	
C=CCNC(=S)N(CCC#N)c1ccccc1	16138372	FVJVCDPXCKYDSI-UHFFFAOYSA-N	245.351	2.467	30	40	BEEB	
C[C@@H]1CCCCN1c1ccccc1/C(N)=N/O	20075717	ZMRUAZCHUPKHMP-SNVBAGLBSA-N	233.315	2.160	30	40	BEEB	
C=CCN(CC=C)CC[C@@H]1CCCCN1	42783333	FKKMSVQMLAMCFV-ZDUSSCGKSA-N	208.349	2.193	30	40	BEEB	
C/C(=N\Nc1cc(C)nc(C)n1)c1ccc[nH]1	43988379	CWQFICLARQKKTD-CXUHLZMHSA-N	229.287	2.258	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Nc1ccc(C)cc1OC	49336724	NGLYVEPDOLLHGQ-LLVKDONJSA-N	248.326	2.106	30	40	BEEB	
C=CCNC(=O)N(C)Cc1cnc(CC)s1	67454941	QHDPYUFMFYHAEP-UHFFFAOYSA-N	239.344	2.033	30	40	BEEB	
C[C@H](C#N)CN(C)C(=O)C=C1CCCCC1	68220166	MKOJLCIXNDYMHU-LLVKDONJSA-N	220.316	2.495	30	40	BEEB	
Cc1ccccc1-c1nc(C#N)c(C#N)[nH]1	72284499	NQLCQVAWPMBQAB-UHFFFAOYSA-N	208.224	2.128	30	40	BEEB	
C=C(Cl)COc1cccc2c1NC(=O)CO2	91597527	CKIIHZPIHZKPLX-UHFFFAOYSA-N	239.658	2.149	30	40	BEEB	
C#CCCCCC(=O)N[C@@]1(C#N)CCC[C@@H]1C	97080672	OTIYTFNARGUBPS-GXTWGEPZSA-N	232.327	2.379	30	40	BEEB	
COC(=O)/C(O)=C/C(=O)c1cc(C)c(C)cc1C	100965913	OPKYAQVMKHOSIX-QPEQYQDCSA-N	248.278	2.409	30	40	BEEB	
COC(=O)/C(=C\c1ccccc1Cl)C(C)=O	1697705	MNMKWCPLHQYQLU-YFHOEESVSA-N	238.670	2.485	30	40	BEEB	
O=C(NC1CCCCC1)O/N=C\c1cccnc1	5663091	KCXCFNVOQWMNJO-GDNBJRDFSA-N	247.298	2.474	30	40	BEEB	
Cc1cc(C)c(C#N)c(N2CCSCC2)n1	20029261	RBKQUGLBUHATHL-UHFFFAOYSA-N	233.340	2.123	30	40	BEEB	
Cc1cccc(-c2nc(C#N)c(C#N)[nH]2)c1	72284457	OIQBYNHKZGZUMW-UHFFFAOYSA-N	208.224	2.128	30	40	BEEB	
CCc1nccn1[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2	100986949	CBRWACGOIWXUQB-SMVQBSGVSA-N	219.288	2.247	30	40	BEEB	
CC(C)(C)/N=C\c1[nH]ncc1[Si](C)(C)C	221833087	IGFIUKNLWJHIDJ-GHXNOFRVSA-N	223.396	2.172	30	40	BEEB	
CCOC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1CC	4023378	RWKYZCXJMNVELJ-MWLCHTKSSA-N	210.273	2.111	30	40	BEEB	biogenic
CC[C@@H](C)NC(=O)Nc1cccc(C#N)c1	32862237	IDCXQEWNMJGKOP-SECBINFHSA-N	217.272	2.478	30	40	BEEB	
Cc1ccc(C(=O)/C=C/C(=O)O)cc1C	33513378	WKLVCCFVWXJZFO-AATRIKPKSA-N	204.225	2.127	30	40	BEEB	
C=CCc1ccc(OC[C@@H]2CCNC2)c(OC)c1	42771252	YHTHCUXIDANZLY-CYBMUJFWSA-N	247.338	2.412	30	40	BEEB	
C#CCOc1ccc(/C=C/C(=O)O)cc1Cl	48071725	LTYLQNQDVWUNFL-GQCTYLIASA-N	236.654	2.450	30	40	BEEB	
COc1c(C#N)cc([N+](=O)[O-])c(C)c1C	57339814	VZVHAVMKYMSJSP-UHFFFAOYSA-N	206.201	2.092	30	40	BEEB	
C=CCOc1cccc(C)c1C(=O)OC	72226037	MROZRKFSSLLRDD-UHFFFAOYSA-N	206.241	2.346	30	40	BEEB	
CC/N=C(/N)N(C)Cc1c(F)cccc1Cl	73772726	DQMKYKNXBVJJJT-UHFFFAOYSA-N	243.713	2.246	30	40	BEEB	
COC(=O)[C@@H]1O[C@]12C[C@H](C)CC[C@@H]2C(C)C	84324343	RYYBZZQMUCEJDU-DCQANWLSSA-N	226.316	2.389	30	40	BEEB	
CN(C)CCSCc1ccc(F)cc1C#N	95441040	OTCOWQOLTZMISU-UHFFFAOYSA-N	238.331	2.492	30	40	BEEB	
C#CC[C@H](C)OC(=O)c1ccc(C(C)=O)cc1	97084285	GBUYKZTWPPXQGW-JTQLQIEISA-N	230.263	2.458	30	40	BEEB	
Cn1c(C#N)cc(N)c1Cc1ccccc1	225850877	VSTLWAGJGQZBTO-UHFFFAOYSA-N	211.268	2.070	30	40	BEEB	
N#Cc1cnc2nc(F)ccc2c1Cl	230094486	LJLIODMJZQVURH-UHFFFAOYSA-N	207.595	2.294	30	40	BEEB	
O/N=C(\Cl)c1ccnc(C(F)(F)F)c1	514252407	LXZNFICDTTZXPB-MLPAPPSSSA-N	224.569	2.475	30	40	BEEB	
N#Cc1cccc(-c2csc(N)n2)c1	2513554	YRRQAALAOMOXJW-UHFFFAOYSA-N	201.254	2.264	30	40	BEEB	in-vitro
N#C[C@@H](c1ccc(F)cc1)N1CCCC1	19934227	QESFJRHSFFMACD-LBPRGKRZSA-N	204.248	2.486	30	40	BEEB	
Cc1ccc(C(=O)[C@@H](C)N(C)CCC#N)cc1	50132700	GBIHNSKIAKTWOE-GFCCVEGCSA-N	230.311	2.412	30	40	BEEB	
Cc1cc(C)nc(NOC(=O)c2ccccc2)n1	58159012	FGSSJXKGOMLAHF-UHFFFAOYSA-N	243.266	2.277	30	40	BEEB	
C#CC[C@@H](C)OC(=O)c1ccc(COC)cc1	83790412	JHEZWUYFAKMHMI-LLVKDONJSA-N	232.279	2.402	30	40	BEEB	
O=C(C[n+]1ccccc1)c1ccc2c(c1)CCC2	96191734	TZBFQBHTECWRHA-UHFFFAOYSA-N	238.310	2.346	30	40	BEEB	
CC(C)c1cc(C(=O)OCC2(CC#N)CC2)n[nH]1	96442768	BTUSXMQCYNMBMF-UHFFFAOYSA-N	247.298	2.384	30	40	BEEB	
[O-][N+](=Cc1ccccc1)CC1(O)CCCCC1	100367843	GHGJTYQJRZKEHE-UHFFFAOYSA-N	233.311	2.311	30	40	BEEB	
CO[C@H]1CCCC[C@@H]1Nc1ccc(C#N)nc1	195535367	WNAABDKAVPSWJN-STQMWFEESA-N	231.299	2.323	30	40	BEEB	
CCCN1C(=O)[C@@H](CC#N)c2ccccc21	218748116	HABGPXCOJOCVFV-NSHDSACASA-N	214.268	2.440	30	40	BEEB	
C=CCNc1ccc(N)cc1C(=O)NCCC	225455400	IUVNERCIPAJOEQ-UHFFFAOYSA-N	233.315	2.007	30	40	BEEB	
N#Cc1cc(F)c([N+](=O)[O-])cc1Br	258827949	CXRKHIFTNAZKPD-UHFFFAOYSA-N	245.007	2.368	30	40	BEEB	
C=CCS(=O)(=O)c1cccc2cccnc12	129185	ICDCKRMKQIUBNL-UHFFFAOYSA-N	233.292	2.195	30	40	BEEB	
N#Cc1cccc(-n2nnc3ccccc32)c1C#N	233167	GSGOODKAAFTVPX-UHFFFAOYSA-N	245.245	2.164	30	40	BEEB	
C=C(Cn1ncsc1=N)c1ccccc1	5274213	RUSVMBQFOVKRDU-UHFFFAOYSA-N	217.297	2.137	30	40	BEEB	
CC(C)CN(CCC#N)CC(=O)c1ccc[nH]1	34802324	LWCHQVAEMAZKMF-UHFFFAOYSA-N	233.315	2.069	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)Cc1ccc(C)cc1	40358513	OAKMYNZMSVVHRT-CQSZACIVSA-N	230.311	2.346	30	40	BEEB	
N/C(=N/c1ccccc1)N1CCCCC1	52045279	TZEFIKHIRATNEI-UHFFFAOYSA-N	203.289	2.119	30	40	BEEB	in-vitro
CCN(CCC#N)C(=O)c1cnn(C(C)C)c1C	92313617	JIMDWPXMKAMCBQ-UHFFFAOYSA-N	248.330	2.148	30	40	BEEB	
CCOc1ccc(C#CCCCO)cc1	95632090	HNZYDOJCZQMPIY-UHFFFAOYSA-N	204.269	2.209	30	40	BEEB	
Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C=O)c1	201979485	WLPOYQRFEVWRJF-UHFFFAOYSA-N	246.115	2.107	30	40	BEEB	
N#C[C@H]1CNC[C@H]1c1cccc(Cl)c1	210855411	OGEUGMIXYQUWHI-ONGXEEELSA-N	206.676	2.167	30	40	BEEB	
N#CCOC(=O)c1cc2ccccc2o1	4332462	GUJILARBVDBMJP-UHFFFAOYSA-N	201.181	2.113	30	40	BEEB	
FC(F)(F)C1(C(F)(F)F)OC1(F)F	8101012	PLDYTCVFPKKAJR-UHFFFAOYSA-N	216.027	2.473	30	40	BEEB	
CC(/C=C1\C=Nc2ccccc21)=[N+](/[O-])O	17300480	KQMRDYCQZBWXPF-RMKNXTFCSA-N	202.213	2.146	30	40	BEEB	
C[C@@H](C(=O)Nc1sccc1C#N)n1cccn1	28267826	BWKGHGWKYRWWOC-QMMMGPOBSA-N	246.295	2.016	30	40	BEEB	
Cc1occc1C(=O)NCC#Cc1ccccc1	32899031	DEPVTOGDSIFSRA-UHFFFAOYSA-N	239.274	2.370	30	40	BEEB	
CN(Cc1ccco1)c1ncccc1C#N	33012156	XTGBKLVHYZHKRH-UHFFFAOYSA-N	213.240	2.183	30	40	BEEB	
N#Cc1c(Cl)c2ccccc2oc1=O	39398528	BOMWDCARWNJLFP-UHFFFAOYSA-N	205.600	2.318	30	40	BEEB	
N#Cc1ccc(F)c(CN2CCCC[C@@H]2CO)c1	42295404	BXEROSOMGPRQIP-CYBMUJFWSA-N	248.301	2.044	30	40	BEEB	
N#Cc1ccc(F)c(CN2CCCC[C@H]2CO)c1	42295409	BXEROSOMGPRQIP-ZDUSSCGKSA-N	248.301	2.044	30	40	BEEB	
N#Cc1ccccc1NC(=O)Cc1cccnc1	74724800	LVRULDIVMIRLIV-UHFFFAOYSA-N	237.262	2.134	30	40	BEEB	
CN(CC(=O)OC(C)(C)C)/N=C/c1ccccc1	85391196	DRZJKHZGVQVGIP-XNTDXEJSSA-N	248.326	2.294	30	40	BEEB	
C[C@H](C#N)N1CCC([C@@H](O)c2ccccc2)CC1	97085849	AANDWPDBTBKSLB-DOMZBBRYSA-N	244.338	2.344	30	40	BEEB	
Cc1nc(C#N)c(N/N=C/c2ccc(O)cc2)o1	4276512	VGWUFDNAFSITAI-VGOFMYFVSA-N	242.238	2.006	30	40	BEEB	
C/C(CCN(C)C)=N/OC(=O)c1ccccc1	5566156	KFWOOYGIKHYVJE-KAMYIIQDSA-N	234.299	2.171	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)Cc1ccccc1C	40357656	KVVSYHIGMNCKPE-CQSZACIVSA-N	230.311	2.346	30	40	BEEB	
CCCOc1ccc(Cl)cc1/C(N)=N\O	52860844	NLYWGOQMARVLNR-UHFFFAOYSA-N	228.679	2.223	30	40	BEEB	
Cc1nn(C[C@H]2CCC[C@@H](C)C2)c(N)c1C#N	96005621	BFTQXENXJHINCE-KOLCDFICSA-N	232.331	2.472	30	40	BEEB	
C=CCN/C=C1\C(=O)N(c2ccccc2)N=C1C	100663113	NUDQDPPEPHUCGC-RAXLEYEMSA-N	241.294	2.069	30	40	BEEB	
N#Cc1ncccc1OCCCCCF	225433004	SAUVRZBFQQWCQF-UHFFFAOYSA-N	208.236	2.472	30	40	BEEB	
CCCNc1nn(-c2ccccc2F)nc1C#N	256046497	GFLOBMGHBZRRMN-UHFFFAOYSA-N	245.261	2.100	30	40	BEEB	
C#CCNC(=O)CSc1ccccc1Cl	15378511	GARYQMVVGDEAOF-UHFFFAOYSA-N	239.727	2.182	30	40	BEEB	
Cc1cccc(/C=N\Nc2ccccn2)n1	17127480	KWLARNLYUWUTFK-ZROIWOOFSA-N	212.256	2.231	30	40	BEEB	
N#Cc1cccc(C#N)c1Br	39207490	PCTWWYKFRYQMOH-UHFFFAOYSA-N	207.030	2.192	30	40	BEEB	in-vitro
CC[C@](C)(C#N)NC(=O)c1ccccc1	40357559	XQDKNFBSPFTZJL-GFCCVEGCSA-N	202.257	2.109	30	40	BEEB	in-vitro
CC#CCN[C@]1(CO)C[C@H](C)CC(C)(C)C1	72308127	YBJLULBQTKFDRF-TZMCWYRMSA-N	223.360	2.177	30	40	BEEB	
OC1(C#Cc2ccc(F)cc2)CCCC1	90697981	VRLSFKFUCQHSOM-UHFFFAOYSA-N	204.244	2.482	30	40	BEEB	
CCOCCC/N=C(/N)Nc1ccc(C)c(C)c1	104153419	JZJJLLYSNQXHSI-UHFFFAOYSA-N	249.358	2.457	30	40	BEEB	
c1ccc(CN2CCC[C@H]2[C@H]2CO2)cc1	242498451	HFUJCVASVOYEHA-QWHCGFSZSA-N	203.285	2.050	30	40	BEEB	
CCOC(=O)[C@@H](C#N)c1cc(F)ccc1F	1776010914	ZBVQFULEQPPZHS-VIFPVBQESA-N	225.194	2.135	30	40	BEEB	
C=CCNC(=S)N[C@@H](C)c1ccccc1	3162972	ZIBGEZHZKJJINO-JTQLQIEISA-N	220.341	2.398	30	40	BEEB	
NC(=S)N/N=C1\CCCCC12CCCC2	5413388	OIBGVDARNXYWBU-UKTHLTGXSA-N	225.361	2.310	30	40	BEEB	
Cc1cc(CN(C)Cc2ccccc2C#N)no1	29727644	UCYFKLXPDBPQOV-UHFFFAOYSA-N	241.294	2.487	30	40	BEEB	
O/N=C/c1ccc(Oc2ncccn2)cc1	32627318	IIQZDXJQUHLZSL-RIYZIHGNSA-N	215.212	2.077	30	40	BEEB	
N/C(S)=N\N=C/c1ccc2ccccc2c1	33285421	YGAUDXIKISOSGC-ZSOIEALJSA-N	229.308	2.418	30	40	BEEB	
O=C1/C(=C\c2ccccc2O)N2CCC1CC2	33297621	HPDPVPHDIBWWEY-FMIVXFBMSA-N	229.279	2.028	30	40	BEEB	
Cc1nc(C#N)c(-n2cnc3ccccc32)o1	35671879	YGUGFWYNMDKOCA-UHFFFAOYSA-N	224.223	2.194	30	40	BEEB	
Cc1ccccc1[C@H](C)NC(=O)CSCC#N	40513024	IPERNDNKWCTSHE-NSHDSACASA-N	248.351	2.429	30	40	BEEB	
C#CCOc1nnc(-c2ccc(OC)cc2)s1	75273628	DUWOSVNGLJRZPD-UHFFFAOYSA-N	246.291	2.226	30	40	BEEB	
N#CC[C@@H](NN)c1ccc(Cl)c(Cl)c1	199557932	YOGXCROVUROLGU-SECBINFHSA-N	230.098	2.411	30	40	BEEB	
C=CCOc1ccc(NC(=O)C2(C)CC2)cn1	225930809	RLWWRRXUZGWIJZ-UHFFFAOYSA-N	232.283	2.385	30	40	BEEB	
N#Cc1cncc(C#Cc2ccccc2)c1	170237	SLUQJZCMAPASFJ-UHFFFAOYSA-N	204.232	2.353	30	40	BEEB	in-vitro
O=C1C=CC(=O)C(c2ccc(Cl)cc2)=C1	351548	ZYZNNQZZYJAPLH-UHFFFAOYSA-N	218.639	2.431	30	40	BEEB	
COc1ccc2cc(/C=N/N)c(Cl)nc2c1	520981	BROPPIDETLNJET-MKMNVTDBSA-N	235.674	2.189	30	40	BEEB	
CCCCCCCCn1nnnc1S	2386368	MQSDEYQNRWICCX-UHFFFAOYSA-N	214.338	2.322	30	40	BEEB	
Cc1[nH]c2ccccc2c1/C=N/N1CCOCC1	7854067	RQDBKVIANAZQBH-XNTDXEJSSA-N	243.310	2.142	30	40	BEEB	
CC(=O)NC(C)(C)[C@H]1CC=C(C)/C(=N/O)C1	13139315	JIQLBNCILJHELB-AYDSOBSRSA-N	224.304	2.088	30	40	BEEB	
O=C1C=C/C(=N/c2ccccc2Cl)O1	16955548	BQQGGGIJXJBLHU-XFXZXTDPSA-N	207.616	2.483	30	40	BEEB	
C=C(C)CN(CC)C(=O)c1cc(C(C)=O)cn1C	42034520	MVPSTWMEOJXXPU-UHFFFAOYSA-N	248.326	2.266	30	40	BEEB	
C=C(Br)CN(C)C[C@@H]1CCCCO1	52442859	IYMWWXMVKYFNGM-JTQLQIEISA-N	248.164	2.396	30	40	BEEB	
CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@]1(C)CO1	72207869	HRZNALAJDIZYJA-JOYOIKCWSA-N	229.320	2.325	30	40	BEEB	
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C#N)C1	95627215	LHUKLMWDVACRKQ-RKDXNWHRSA-N	210.277	2.203	30	40	BEEB	
CCN1CC[C@H](NCCCCC#N)[C@H](C)C1	95967668	VOAHUURMKHNKBP-OLZOCXBDSA-N	223.364	2.000	30	40	BEEB	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@H]3C=CC[C@@H]32)C1(C#N)C#N	102943996	CYSTZUCLHDKJNU-CYDGBPFRSA-N	246.273	2.062	30	40	BEEB	
N#Cc1cccn1-c1ccccc1C(=O)O	123988600	DQWJLTOXPLOEKL-UHFFFAOYSA-N	212.208	2.047	30	40	BEEB	
C=C[C@@H](CC)OC(=O)c1cc(C(C)=O)cn1C	195550531	HSAWQTWDFPEBFZ-NSHDSACASA-N	235.283	2.349	30	40	BEEB	
COc1c(N)cc(C#N)n1Cc1cccc(F)c1	225873271	RXASMGLHSOROBD-UHFFFAOYSA-N	245.257	2.138	30	40	BEEB	
CSc1nn(-c2ccccc2)cc1C#N	161379	WDVSTMSXZWGURM-UHFFFAOYSA-N	215.281	2.466	30	40	BEEB	
CN(C)CC[C@@](C)(C#N)c1ccccc1	1687166	HQHDICLYVMSIDG-ZDUSSCGKSA-N	202.301	2.420	30	40	BEEB	
C=CC[C@@H](O)c1cc(OC)ccc1OC	6404059	AGAXPAIIUSYUCN-LLVKDONJSA-N	208.257	2.313	30	40	BEEB	
Cc1c(/C=C/c2cccs2)n[nH]c(=O)c1C#N	7324711	NRKDTGJYXIMUCJ-SNAWJCMRSA-N	243.291	2.182	30	40	BEEB	
CCN(CC)c1ccc(/C=N\N(C)C)cc1	17046515	YUXALIRSFMBNJW-KAMYIIQDSA-N	219.332	2.428	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)c1ccc(F)cc1	40358112	RREOYSHUZQUNJW-GFCCVEGCSA-N	220.247	2.248	30	40	BEEB	
C=CCn1cnnc1SC[C@@H]1CCCCO1	40462689	ZQPDBLBGTKFEAD-JTQLQIEISA-N	239.344	2.125	30	40	BEEB	
C=CCNC(=O)CCn1ncc2cc(C)ccc21	40758613	AVOKUJQZZXMHBZ-UHFFFAOYSA-N	243.310	2.037	30	40	BEEB	
C=C(C)C(=O)c1ccc2c(c1)OCCO2	71508834	FLNNURKIDQLUNT-UHFFFAOYSA-N	204.225	2.217	30	40	BEEB	
C#C[C@@H](N)c1ccccc1Br	83946525	ABCFXAALVLPWBV-SECBINFHSA-N	210.074	2.082	30	40	BEEB	
Cn1ncc2c(C#N)cc(Br)cc21	89197502	IUNHKGUIWGVTJY-UHFFFAOYSA-N	236.072	2.207	30	40	BEEB	
C[C@@H]1CCC[C@H](Cn2cnc(C#N)c2C#N)C1	97379965	ZNUIJDIRYVISGU-MNOVXSKESA-N	228.299	2.453	30	40	BEEB	
COc1ccc(OC)c2c1[C@@H]1C[C@@H]2[C@H]2O[C@H]12	101049736	XPTYMFPIOQHOBP-RUBFCSMDSA-N	218.252	2.056	30	40	BEEB	
C=CCOc1c(C)cc([N+](=O)[O-])cc1C(=O)O	225279531	OQUOQLSDMBRIBS-UHFFFAOYSA-N	237.211	2.166	30	40	BEEB	
CCOc1c(N)cc(C#N)n1[C@@H](C)CC	225873498	KTHNDRDOFQZLPW-QMMMGPOBSA-N	207.277	2.312	30	40	BEEB	
CC1=CCC[C@H](C)[C@@H]1CN=c1[nH][nH]cc1C#N	329580346	KZHNSLYALFRUNU-CMPLNLGQSA-N	230.315	2.108	30	40	BEEB	
CC1=NOC(=O)/C1=C\c1ccc(N(C)C)cc1	4458330	WGOROJCAWHZHAS-WQLSENKSSA-N	230.267	2.069	30	40	BEEB	
CN(C)/C=N/c1nnc(-c2ccccc2)s1	4478118	BCLIWPQLLCINIF-XYOKQWHBSA-N	232.312	2.427	30	40	BEEB	
COCC(=O)[C@H](C#N)c1ccc(Cl)cc1	9592623	YNXFZCBNXJAIQQ-SNVBAGLBSA-N	223.659	2.163	30	40	BEEB	in-vitro
CSC1=N/C(=C\c2cccn2C)C(=O)S1	15016287	VZVROTUEIPSJML-VURMDHGXSA-N	238.337	2.358	30	40	BEEB	
C(#Cc1ccccc1)CNCc1ccncc1	22074608	FPGRVUCQFVCEHX-UHFFFAOYSA-N	222.291	2.223	30	40	BEEB	
Cc1cccn(Cc2ccccc2C#N)c1=O	57869424	KLEVVKVIEACNIE-UHFFFAOYSA-N	224.263	2.077	30	40	BEEB	
CO[C@H](C)CCOC(=O)c1ccc(C#N)cc1	96442898	BKWKQJGEWWBFEB-SNVBAGLBSA-N	233.267	2.140	30	40	BEEB	
C=CCC[C@@H](C)NC[C@H]1CCCN(C)C1	97375062	QNXTVERVVBVFPF-CHWSQXEVSA-N	210.365	2.273	30	40	BEEB	
CC(=O)c1ccc(/N=C2/C=CC(=O)O2)cc1	100487196	MPTUIJQPDQJRHN-QBFSEMIESA-N	215.208	2.032	30	40	BEEB	
C=CCO[C@H]1C[C@@H]2C[C@@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12	101015741	FBOXKELXQKWVGV-KPXOBLAASA-N	206.285	2.001	30	40	BEEB	
COc1ccc(OC)c2c1[C@@H]1C[C@H]2[C@H]2O[C@H]12	101049738	XPTYMFPIOQHOBP-NDHFTHCPSA-N	218.252	2.056	30	40	BEEB	
CCOC(=O)Cn1c(C)c(C#N)c2ccccc21	555462	CEXYXJGEVXODRJ-UHFFFAOYSA-N	242.278	2.385	30	40	BEEB	
C=CCN(CC=C)C(=O)c1ccc([N+](=O)[O-])cc1	2742992	JUVGIFMCLPMXPN-UHFFFAOYSA-N	246.266	2.409	30	40	BEEB	
CCOC(=O)[C@@H]1C(=O)C=C(C)C[C@H]1c1ccco1	4784197	IJRVWWYLIACIIA-GWCFXTLKSA-N	248.278	2.462	30	40	BEEB	
C#CCNC(=O)Cc1coc2c(C)c(C)ccc12	9335981	ASHFGZISESILCD-UHFFFAOYSA-N	241.290	2.342	30	40	BEEB	
O=C(O)C[n+]1ccccc1/C=C/c1ccccc1	17004431	FGTXITMYFQLXMJ-MDZDMXLPSA-O	240.282	2.229	30	40	BEEB	
CCN1CCCCC(=N/O)/C(=N\O)CCCC1	17885079	RAKNVXNDFBGSEL-XSYHWHKQSA-N	241.335	2.323	30	40	BEEB	in-vitro
CCn1cc(NC(=O)c2cccc(C#N)c2)cn1	35238319	FDZCXHPDROHILQ-UHFFFAOYSA-N	240.266	2.027	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)c1ccccc1	40357557	XQDKNFBSPFTZJL-LBPRGKRZSA-N	202.257	2.109	30	40	BEEB	in-vitro
N#Cc1c[nH]c(C(=O)N2CCC[C@@H]3CCC[C@H]32)c1	95406977	DFVHXOZITHNVOM-WCQYABFASA-N	243.310	2.291	30	40	BEEB	
CCC(=O)OCC#Cc1ccc(N(C)C)cc1	95633011	VKFHEWDRBMZBLR-UHFFFAOYSA-N	231.295	2.057	30	40	BEEB	
O=[N+]([O-])c1ccccc1Cn1cccc1/C=N/O	100468445	TWXDIFYLFUYLHL-MDWZMJQESA-N	245.238	2.253	30	40	BEEB	
N#Cc1ccc(Br)c(F)c1O	238721394	PLHIHAKUOQAJFL-UHFFFAOYSA-N	216.009	2.165	30	40	BEEB	
O=c1c2ccccc2ncn1/N=C/c1ccccc1	245916	GPQDPPIXNLRXPD-LICLKQGHSA-N	249.273	2.279	30	40	BEEB	
O=C1NC(c2ccccc2)(c2ccccc2)NO1	348061	ATUWLQHFVVHLJK-UHFFFAOYSA-N	240.262	2.132	30	40	BEEB	
N#Cc1c(-c2ccccc2)c[nH]c1/N=C/N	1556575	ZGIAHPKWZDTRPW-UHFFFAOYSA-N	210.240	2.172	30	40	BEEB	
COc1ccc(CC2=CC(=O)C(C)=CC2=O)cc1	1581528	UVUFQCUEENLXMS-UHFFFAOYSA-N	242.274	2.262	30	40	BEEB	
O=CCC(F)(F)C(F)(F)C(F)(F)F	2572169	FNUBKINEQIEODM-UHFFFAOYSA-N	212.064	2.408	30	40	BEEB	
N#Cc1cc(N)ccc1NCc1cccnc1	20135014	DGTUSNRRWSLZGG-UHFFFAOYSA-N	224.267	2.148	30	40	BEEB	
O=[N+]([O-])c1ccc(N/N=C\c2cccnc2)cc1	31613708	TUBWURJHWJLTBN-ZROIWOOFSA-N	242.238	2.436	30	40	BEEB	
CCCCCNC(=O)c1ccc(C#N)c(C)n1	40505720	BCLWNLKFZAIUDA-UHFFFAOYSA-N	231.299	2.182	30	40	BEEB	
CCOc1cccc(C(=O)N(C)[C@H](C)CC#N)c1	69849246	SRLSSDQONMOGKW-LLVKDONJSA-N	246.310	2.459	30	40	BEEB	
COc1ccc(Nc2ccc(C#N)nn2)cc1	301854048	YDCRSGWLUZTXIK-UHFFFAOYSA-N	226.239	2.100	30	40	BEEB	
Cc1c[nH]c2ccc(B3O[C@H](C)C(C)(C)O3)cc12	575433788	IQUHDTCATNYJDV-SNVBAGLBSA-N	243.115	2.385	30	40	BEEB	
CC1(C)OB(c2c[nH]c(C(F)F)c2)OC1(C)C	575629386	UQDVKXYFRZTWLD-UHFFFAOYSA-N	243.062	2.252	30	40	BEEB	
CC1=C(Br)C(=O)C(C(C)C)=CC1=O	1676044	YZZZPPRWAWILLY-UHFFFAOYSA-N	243.100	2.390	30	40	BEEB	
C=CCNC(=S)NC[C@H]1C[C@H]2CC[C@@H]1C2	5631244	MNPXIXIXWYSIMM-HBNTYKKESA-N	224.373	2.073	30	40	BEEB	
C=C(C)CNC(=S)NNc1ccc(C)cc1	6923177	RLALEUKYMUYPGD-UHFFFAOYSA-N	235.356	2.362	30	40	BEEB	
N#C[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1	11894242	WISVZUWUDGREDZ-QMMMGPOBSA-N	220.659	2.216	30	40	BEEB	
CC(=O)O/N=C(\c1ccccc1)c1ccncc1	16321600	HCZJVDRLEHWIIB-JQIJEIRASA-N	240.262	2.397	30	40	BEEB	
CCO/C=N/c1c(Cl)ncnc1Cl	17326248	QKDLUINHGOOHCX-UUILKARUSA-N	220.059	2.480	30	40	BEEB	
CCC(=O)CC(=O)c1ccc(C#N)cc1	20375421	BKVZBZRRHLHHOR-UHFFFAOYSA-N	201.225	2.110	30	40	BEEB	
C[C@@H](C#N)Sc1ncc2ccccn12	79440937	FZMDXWAFQJXCOL-QMMMGPOBSA-N	203.270	2.338	30	40	BEEB	
Cc1nc(CCNc2cnccc2C#N)cs1	89712396	WNYKDLGIRCXLQO-UHFFFAOYSA-N	244.323	2.373	30	40	BEEB	
C=C(C)COCCNC(=O)N[C@@H]1CCC[C@@H]1C	89927567	DEMWGMUTZXEBAK-NWDGAFQWSA-N	240.347	2.067	30	40	BEEB	
C#CC[C@H](OC(=O)c1cnn(C)c1)C(C)(C)C	97141463	LXYUFIHUTWGSII-NSHDSACASA-N	234.299	2.015	30	40	BEEB	
CCc1c(Br)cc(C#N)n1C	225305515	VEOADMQLKTXKHR-UHFFFAOYSA-N	213.078	2.222	30	40	BEEB	
N#Cc1ccc(NC2CCCCCC2)nn1	301826589	FHDDXUIEISNPIZ-UHFFFAOYSA-N	216.288	2.483	30	40	BEEB	
Cc1c(C(=O)OCC#N)oc2ccccc12	3537263	OQSUKDAVWUNOFU-UHFFFAOYSA-N	215.208	2.422	30	40	BEEB	
CN1CCC(O)(C#Cc2ccc(Cl)cc2)CC1	3844229	JLPKOCQREUTVDF-UHFFFAOYSA-N	249.741	2.148	30	40	BEEB	biogenic
FC(F)(F)C(F)(F)C(F)(F)[C@H]1CO1	5480497	LTJNLPWVUOGYDI-UWTATZPHSA-N	212.064	2.218	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@]1(C)c1cccc(C)c1	91366877	RHONFGJSZIIVIF-WCQYABFASA-N	220.268	2.172	30	40	BEEB	
CCC(=O)OCC#Cc1ccc(F)cc1	95632488	GQYCEJMCMYZLLA-UHFFFAOYSA-N	206.216	2.130	30	40	BEEB	
N#Cc1cccnc1Nc1ccc(CCO)cc1	96452873	HAPSAEBMQRVKHL-UHFFFAOYSA-N	239.278	2.232	30	40	BEEB	
Cc1cc(C)n([C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)n1	100971193	UBBHQENLOXDIAJ-IUGHIXACSA-N	219.288	2.301	30	40	BEEB	
CC1=C(SCCO)C(=O)c2ccccc2C1=O	1856315	MZIOEPIEDDJOPP-UHFFFAOYSA-N	248.303	2.065	30	40	BEEB	in-vitro
CCN(CC)C/C(=C/C(C)=O)N(CC)CC	5794478	BBWLRBNMMBHIEQ-RAXLEYEMSA-N	226.364	2.143	30	40	BEEB	
O=C(O)c1ccc(/C=N/N=C\c2ccco2)cc1	8637382	JBSXGDWEDYXFMP-YVKOIJOCSA-N	242.234	2.431	30	40	BEEB	
C[C@@H](C#N)Sc1nnnn1C1CCCCC1	36398237	YFLFMPSVIVKBEY-QMMMGPOBSA-N	237.332	2.182	30	40	BEEB	
COc1ccc(NC(=O)N(C)C[C@@H](C)C#N)cc1	40135568	GGDNEQFHSAUIRG-JTQLQIEISA-N	247.298	2.319	30	40	BEEB	
C=C(C)CN(CC)C(=O)Cc1c(C)nn(C)c1C	55206974	UCTUFQJRDLTPHH-UHFFFAOYSA-N	249.358	2.004	30	40	BEEB	
C=CCN1CCC(N[C@@H]2C[C@H]3CC[C@H]2C3)CC1	108328258	SAWLBJXWIFWNDM-KCQAQPDRSA-N	234.387	2.415	30	40	BEEB	
N#Cc1cccnc1O[C@@H]1CCC[C@H]1F	1776009638	URYYHKMINPOFTH-NXEZZACHSA-N	206.220	2.223	30	40	BEEB	
CC(C)(C)OC(=O)NOC(=O)C(C)(C)C	1702369	WYAROZBFQHEKEG-UHFFFAOYSA-N	217.265	2.015	30	40	BEEB	
N#CC(=N)NC1CCC(C2CCC(O)CC2)CC1	1716321	YUEVTPQXNQEIIG-UHFFFAOYSA-N	249.358	2.187	30	40	BEEB	
CC[C@H]1S[C@@H](C)C/C(=N/NC(N)=S)[C@H]1C	4807620	UAUHIFSBKYNFHU-DKNQZBDXSA-N	245.417	2.116	30	40	BEEB	
N#Cc1cc(N)ccc1OCC(F)(F)F	16159537	VGDCFDPLGVICBG-UHFFFAOYSA-N	216.162	2.082	30	40	BEEB	in-vitro
C[C@H](C(=O)Nc1sccc1C#N)n1cccn1	28267830	BWKGHGWKYRWWOC-MRVPVSSYSA-N	246.295	2.016	30	40	BEEB	
C=C(C)Cn1nc(-c2ccc(F)cc2)oc1=O	32829860	IHLXRTMGEYSJCV-UHFFFAOYSA-N	234.230	2.219	30	40	BEEB	
C=CCNC(=O)N[C@@H](C)c1ccccc1	32862622	CUXHNUCGWAOKLC-JTQLQIEISA-N	204.273	2.233	30	40	BEEB	
C=CCN1C(=O)/C(=N\O)c2cc(Cl)ccc21	46085194	INMUTQCIKHADQF-RAXLEYEMSA-N	236.658	2.051	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@]1(C)c1cccc(F)c1	84324671	NACXBCPVLNARKS-CMPLNLGQSA-N	224.231	2.003	30	40	BEEB	
COC(=O)[C@@]1(C)O[C@@]1(C)c1ccccc1F	85657962	QQDBBXUFSQHKAC-NWDGAFQWSA-N	224.231	2.003	30	40	BEEB	
N#Cc1ccc(N2CCC(F)(F)CC2)cn1	404767928	HRLRNOZFZIUANO-UHFFFAOYSA-N	223.226	2.189	30	40	BEEB	
COc1ccc(Oc2nccnc2C#N)cc1	169688	XLOKKTPCJPNDEN-UHFFFAOYSA-N	227.223	2.149	30	40	BEEB	
C=CC[C@@H](C(C)=O)C(=O)Nc1ccc(OC)cc1	493847	IBZSBGHQFFVKGH-ZDUSSCGKSA-N	247.294	2.415	30	40	BEEB	
CCN(CC)CCCC#CCN1CCCC1	1689782	QOCRDZQDEHRKSS-UHFFFAOYSA-N	222.376	2.208	30	40	BEEB	in-vitro
C/C(C[C@H](c1ccccc1)n1cncn1)=N\O	5370661	DKKVDSCHGCCXBW-JXCQQFQQSA-N	230.271	2.108	30	40	BEEB	
CC(C)c1ccc(/C(=N/N=C(N)N)C2CC2)cc1	5963392	UNJATMVAKPAVOV-LGMDPLHJSA-N	244.342	2.198	30	40	BEEB	
COc1ccc(NC(=O)C(C)(C)C#N)c(OC)c1	44318082	DGEBNMCYZNOHSE-UHFFFAOYSA-N	248.282	2.192	30	40	BEEB	
C[C@]12CC[C@H](C/C1=N\O)[C@@]2(C)CC(=O)O	72207271	LHDRQQPBWHWFTJ-MHWNVBLKSA-N	211.261	2.118	30	40	BEEB	
N#CC1(c2ccnc(Br)c2)CC1	95803022	HKLRZPZCPJJBTP-UHFFFAOYSA-N	223.073	2.399	30	40	BEEB	
CCCCCCCCN1C(=O)[C@@H]2C[C@H]2C1=O	100935799	OARPPWYKZSLDTJ-GHMZBOCLSA-N	223.316	2.352	30	40	BEEB	
CCCCn1nc(C2CC2)c(C#N)c1N	225831861	GQWRXPJKGPZWDX-UHFFFAOYSA-N	204.277	2.014	30	40	BEEB	
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@H]2C#N	307383804	HSWMDSWJFLISJY-IVZWLZJFSA-N	222.288	2.155	30	40	BEEB	
C=CC[C@H](CC[C@H](CC=C)C(=O)O)C(=O)O	1670445	KZTBFOMSRKKQIK-AOOOYVTPSA-N	226.272	2.320	30	40	BEEB	
Cc1ccc(/C(=N/NC(N)=S)C2CC2)c(C)c1	4775350	FLRTZUDFGKULQN-NTCAYCPXSA-N	247.367	2.251	30	40	BEEB	
Cc1cc(CCCOc2ccc(C#N)cn2)on1	26422763	BGQKDBLHHIKUPD-UHFFFAOYSA-N	243.266	2.261	30	40	BEEB	
O=C1/C(=C/c2cccc(O)c2)N2CCC1CC2	33297614	JCXQYMSFNJMEGJ-LCYFTJDESA-N	229.279	2.028	30	40	BEEB	
Cc1ccnc(C(=O)c2cccc(C#N)c2)c1	45028609	GVJSPIOUNLISNO-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
C=C1C(=O)O[C@H]2C=C(C)[C@@H]3CC[C@](C)(O)[C@@H]3C[C@H]12	66100070	APMKESKZWHNIDJ-PFFFPCNUSA-N	248.322	2.211	30	40	BEEB	biogenic,in-vitro
Cc1nn(C)c(C)c1[C@H]1CCCN1[C@@H](C)CC#N	72253580	ZZXRSXYBAWOIAP-GXFFZTMASA-N	246.358	2.476	30	40	BEEB	
CCCC(C#N)(CCC)NC(=O)Cc1ccon1	84740374	PLBZFWGSOKMFHY-UHFFFAOYSA-N	249.314	2.196	30	40	BEEB	
C/C(=N\NC(N)=S)c1ccc(CC(C)C)cc1	103864	RFYYONHGWYGIPG-XNTDXEJSSA-N	249.383	2.442	30	40	BEEB	
C=CCC1=C(O)C(=O)c2ccccc2C1=O	518851	PVIWVKMZXPXKCD-UHFFFAOYSA-N	214.220	2.454	30	40	BEEB	biogenic
O=C1C=CC(=O)C(Sc2ccccc2)=C1	1595277	JRXZLRYQEYLRQH-UHFFFAOYSA-N	216.261	2.371	30	40	BEEB	
CCOC(=O)/C(F)=C\c1cccc(C#N)c1	8653341	BVOCLGXXLPXBCG-YRNVUSSQSA-N	219.215	2.432	30	40	BEEB	
C=CCN(CC=C)C(=O)c1ccc(N)cc1	19510925	OGZHTSAMYSYOHA-UHFFFAOYSA-N	216.284	2.083	30	40	BEEB	in-vitro
C#Cc1cccc(N[C@@H](C)C(=O)NCC(C)C)c1	20369420	ACIPRDBDUJKBAF-LBPRGKRZSA-N	244.338	2.241	30	40	BEEB	
C=CCN(CC=C)Cc1ccccc1N	40638303	OSIXRVSIAIFTLF-UHFFFAOYSA-N	202.301	2.443	30	40	BEEB	
COCCC(=O)[C@H](C#N)c1ccccc1F	49671709	QEQAQCMGMADAES-SNVBAGLBSA-N	221.231	2.038	30	40	BEEB	
N#C[C@H](/N=N\c1ccc2ccccc2c1)C(N)=O	100435704	WIQNAEHWUZLDTQ-ICDILTBESA-N	238.250	2.301	30	40	BEEB	
N#C[C@H](/N=N\c1cccc2ccccc12)C(N)=O	100435715	GJEAPIMOWLZSRY-ICDILTBESA-N	238.250	2.301	30	40	BEEB	
C/C(CC(=O)Nc1ccc(C)cc1C)=N\O	102454652	DXKRHCCPILWOCV-GXDHUFHOSA-N	220.272	2.482	30	40	BEEB	
COc1ccc([N+](=O)[O-])cc1-n1cccc1C#N	223738274	WPWIHMRHMBRVAU-UHFFFAOYSA-N	243.222	2.266	30	40	BEEB	
C[C@@H]1CCCCN1[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2	257345290	PHTSPGAVWDOLNO-BYBJFIJISA-N	222.332	2.490	30	40	BEEB	
N#Cc1cnc2c(Cl)cc([N+](=O)[O-])cc2c1O	31777169	RPISMGBJCPUIMP-UHFFFAOYSA-N	249.613	2.374	30	40	BEEB	
CCCCCCCC(=O)N1CCN[C@H](C)C1	100414442	LDLAUJZHFQYTGL-GFCCVEGCSA-N	226.364	2.167	30	40	BEEB	
C#CCn1c(=N)sc2cccc(Cl)c21	100968733	ZMJLKXOIIAONJJ-UHFFFAOYSA-N	222.700	2.469	30	40	BEEB	
O=CCC(=O)c1ccccc1Br	101835846	TYQZDTHSCQPPPT-UHFFFAOYSA-N	227.057	2.221	30	40	BEEB	
N#CCCSc1nnc2[nH]c3ccccc3n12	4268675	XJWIICYJOQPPNF-UHFFFAOYSA-N	243.295	2.216	30	40	BEEB	
C#Cc1cccc(NC(=O)c2cc(C)on2)c1	25158257	OBTBGZFRZRSWEA-UHFFFAOYSA-N	226.235	2.217	30	40	BEEB	
CCN(C[C@H](C)C#N)C(=O)c1ccc(F)cc1	38105458	WSMYQBRIKDKYKU-SNVBAGLBSA-N	234.274	2.447	30	40	BEEB	
COc1ccccc1/C=C/C(=O)c1cnn(C)c1	49151501	CPEQRHYKUUPZHA-BQYQJAHWSA-N	242.278	2.325	30	40	BEEB	
N#C[C@H](c1ccc(O)cc1)N1CCCCC1	49759708	HNFAREZIVBKEJQ-CYBMUJFWSA-N	216.284	2.443	30	40	BEEB	biogenic,in-vitro
COC[C@@H](C)Nc1c(F)cc(C#N)cc1F	75094666	DOSHHCYOWKNROX-SSDOTTSWSA-N	226.226	2.283	30	40	BEEB	
CC(=S)N/N=C/c1cn(C)c2ccccc12	96305994	NZZHUDUMKRYFIA-NTUHNPAUSA-N	231.324	2.449	30	40	BEEB	
C=C(Cl)CN1CC[C@@H](CN(C)CCC)C1	96452800	UZZROWZDMFPBLE-LBPRGKRZSA-N	230.783	2.403	30	40	BEEB	
N#Cc1c(N)cc(F)cc1Br	199748052	BHCWUTDHTVBYGX-UHFFFAOYSA-N	215.025	2.042	30	40	BEEB	
C=C(C)COC(=O)c1n[nH]c2ccccc12	16207704	GGXZNEMCQYSFFV-UHFFFAOYSA-N	216.240	2.296	30	40	BEEB	
OCC#Cc1ccc(C(F)(F)F)cc1	22203141	VEEPNQSOSPXYDQ-UHFFFAOYSA-N	200.159	2.049	30	40	BEEB	
CCOCCOc1cccc(F)c1C#N	86476939	DCHXKTGZRREBKT-UHFFFAOYSA-N	209.220	2.113	30	40	BEEB	
CN1C(=O)[C@](C)(CCC#N)c2ccccc21	96529712	AHSMVFMHRHPRGE-CYBMUJFWSA-N	214.268	2.224	30	40	BEEB	
CO/C(C)=C\C(=O)C(F)(F)C(F)(F)F	214497566	CHWNAEPLFPHADE-ARJAWSKDSA-N	218.121	2.303	30	40	BEEB	
C=CCNC(=O)c1ccc(OC)c(COCC)c1	224404753	AQDOEPMZBURMCL-UHFFFAOYSA-N	249.310	2.148	30	40	BEEB	
C=CCNc1oc(CC(C)C)nc1C#N	2677975	BZYZOAGHPICIDO-UHFFFAOYSA-N	205.261	2.343	30	40	BEEB	
O=C(/C=C/c1ccccc1)CSc1ncn[nH]1	6514231	SYINJHJVHULOSU-VOTSOKGWSA-N	245.307	2.179	30	40	BEEB	
C=CCNC(=O)[C@H](C)Nc1ccc(C)cc1OC	49336721	NGLYVEPDOLLHGQ-NSHDSACASA-N	248.326	2.106	30	40	BEEB	
C#CCNC1=CC(=O)C[C@H](CC(C)C)C1	100683061	VVLVYCVTWFAFQZ-LLVKDONJSA-N	205.301	2.118	30	40	BEEB	
COCc1ccc([S@](=O)CCCC#N)cc1	123503590	PFZMTMMNOVSLMI-INIZCTEOSA-N	237.324	2.244	30	40	BEEB	
Cc1cc(OCC#N)ccc1NC(=O)C(C)C	217372038	IIINPXIWGWFPIE-UHFFFAOYSA-N	232.283	2.492	30	40	BEEB	
N#Cc1nn([C@H]2CCCC[C@H]2O)c2ccccc12	225464144	FWDHIEBPHBBROU-UONOGXRCSA-N	241.294	2.384	30	40	BEEB	
Cc1nc(N)sc1Cc1ccc(C#N)cc1	35250884	GRAVLCQUTREOOB-UHFFFAOYSA-N	229.308	2.496	30	40	BEEB	
C=C[C@]1(O)CCCc2cc(OC)ccc21	36467117	ZNZHGMCIQLVQJP-ZDUSSCGKSA-N	204.269	2.405	30	40	BEEB	
COC[C@H](C)Nc1cccc(F)c1C#N	48371946	MHOHWTPVUGKHMT-QMMMGPOBSA-N	208.236	2.144	30	40	BEEB	
CC(C)(C(=O)O)c1cc(F)cc(C#N)c1	84192902	DLBRIENUPFYVKY-UHFFFAOYSA-N	207.204	2.060	30	40	BEEB	in-vitro
COc1ccc([C@H](C)OC[C@@H]2CO2)cc1OC	95096327	CYWJTPMBZIUTCX-GXSJLCMTSA-N	238.283	2.180	30	40	BEEB	
N#CCc1ccc(NC(=O)C(F)(F)F)cc1	2550029	KQWYIWWEYIFKNN-UHFFFAOYSA-N	228.173	2.253	30	40	BEEB	
CN1CCc2c(sc(-n3cccc3)c2C#N)C1	20863612	QMVNLYHFRUNWMJ-UHFFFAOYSA-N	243.335	2.398	30	40	BEEB	
CO[C@H](C)C(=O)N(CCC#N)c1ccc(C)cc1	69517309	RNDKIHPIAJKQFH-GFCCVEGCSA-N	246.310	2.277	30	40	BEEB	
C=C(C)CN(CCC(N)=O)c1cccc(C)c1	69583210	KTWQLVNHEVGHST-UHFFFAOYSA-N	232.327	2.253	30	40	BEEB	
C=CCCCN(C)C1CCC(CO)CC1	89923571	IHHHSMNQGQKSKR-UHFFFAOYSA-N	211.349	2.436	30	40	BEEB	
CN1C(C)(C)CC(OC[C@H]2CO2)CC1(C)C	34263448	OHCHSGWRBYWCJD-NSHDSACASA-N	227.348	2.053	30	40	BEEB	
CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)CO1	72207868	HRZNALAJDIZYJA-SKDRFNHKSA-N	229.320	2.325	30	40	BEEB	
Cc1cc(C#N)c(C)n1C[C@@H]1CCCO1	217918159	QIJZFQZOMLRTEL-LBPRGKRZSA-N	204.273	2.156	30	40	BEEB	
Cc1ccc(C[C@@H](S)C(=O)O)cc1C	5884880	DOIJXPFLVOJSQW-SNVBAGLBSA-N	210.298	2.229	30	40	BEEB	
CC(C)CNC(=O)NCc1cccc(C#N)c1	32923877	AHRXZZNSZUSGSW-UHFFFAOYSA-N	231.299	2.013	30	40	BEEB	
Cc1cccnc1CNC(=O)C1(C#N)CCCC1	71345022	YCILXDCVXXVFFB-UHFFFAOYSA-N	243.310	2.090	30	40	BEEB	
CC#CCCOC(=O)Cc1ccccc1C	96006843	HVWBRMPYSIOCHU-UHFFFAOYSA-N	216.280	2.494	30	40	BEEB	
CC(C)(C#N)C(=O)Nc1ncccc1Cl	96496244	MMSPEILYZRJGKA-UHFFFAOYSA-N	223.663	2.223	30	40	BEEB	
NCC(F)(F)C(F)(F)C(F)(F)C(F)F	103711422	QVOJCUNXAFRGOD-UHFFFAOYSA-N	231.086	2.116	30	40	BEEB	
C=CCNC(=S)NC[C@@H]1C[C@H]2CC[C@H]1C2	254380315	MNPXIXIXWYSIMM-DCAQKATOSA-N	224.373	2.073	30	40	BEEB	
CC(C)(C)OC(=O)N1CC(C#N)(C(F)F)C1	261359564	YAIRZHLVHNPUKW-UHFFFAOYSA-N	232.230	2.012	30	40	BEEB	
N/N=C(/c1ccccc1)c1cccs1	1675826	XCDZXRQCFJDTQK-QBFSEMIESA-N	202.282	2.459	30	40	BEEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1Nc1cccnc1	5799460	QMYPZDGGUIRSMJ-VTMFJQFCSA-N	217.272	2.122	30	40	BEEB	
CC(=O)Nc1c(C)cccc1C(=O)O[C@H](C)C#N	14903226	LEQJJQICHKYQHW-SECBINFHSA-N	246.266	2.022	30	40	BEEB	
C[C@@H]1C[C@H]1C(=O)[C@@H](C#N)c1nc2ccccc2[nH]1	46440866	HWKSZGAMFVAETK-OPRDCNLKSA-N	239.278	2.395	30	40	BEEB	
C=CCn1nc(C)n2c(cc3sccc32)c1=O	72373497	FIHPKJJDQULOJS-UHFFFAOYSA-N	245.307	2.205	30	40	BEEB	
CC(C)Cc1nn(C(C)C)c(N)c1C#N	225831133	POUOIQDMWBINCZ-UHFFFAOYSA-N	206.293	2.116	30	40	BEEB	
O/N=C(\CN1CCCCC1)c1ccccc1	136559	ONQHVDKNKWGSIH-BUHFOSPRSA-N	218.300	2.351	30	40	BEEB	
CCOC(=O)[C@@]1(C)O[C@@]1(C)c1ccccc1	1622190	JPPCBYPJJZNXQS-QWHCGFSZSA-N	220.268	2.254	30	40	BEEB	
N#C[C@H](c1ccccn1)c1ncccc1[N+](=O)[O-]	8464942	QIJWZKVYVHEKPL-SECBINFHSA-N	240.222	2.040	30	40	BEEB	biogenic
Cc1nnc(N2CCC(C)CC2)c(C#N)c1C	24052857	BMIXTTQSYSTZCS-UHFFFAOYSA-N	230.315	2.201	30	40	BEEB	
NC(=O)/C=C\C(=O)c1c(Cl)cccc1Cl	31761074	ZYIKIIOWBLFSTC-PLNGDYQASA-N	244.077	2.218	30	40	BEEB	
C#Cc1cccc(NC(=O)c2ccnc(F)c2)c1	41038876	RESKMNNCTZSLCQ-UHFFFAOYSA-N	240.237	2.454	30	40	BEEB	
C[C@H](C#N)CN(C)C(=S)NC1CCCCC1	66007713	KOOPTPSHNGYADP-SNVBAGLBSA-N	239.388	2.285	30	40	BEEB	
CC(C)N/C(=N\C1CC1)NCc1ccccc1	72283269	FXKSCKJKVLSJOO-UHFFFAOYSA-N	231.343	2.293	30	40	BEEB	
CCO/C=C/C(=O)c1cccc(OC)c1	82545894	JZVCEODMQRPURO-BQYQJAHWSA-N	206.241	2.428	30	40	BEEB	
COc1ccccc1[C@@H](C)OC[C@H]1CO1	95096314	XNOGOVWXTOESSL-ZJUUUORDSA-N	208.257	2.172	30	40	BEEB	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](C=O)C1	98096012	HFZOJUONOHDPHP-NXEZZACHSA-N	227.304	2.269	30	40	BEEB	
N#CC1CCN(C(=O)[C@H]2CC=CCC2)CC1	147086194	SNMYPPMGXMTWDT-LBPRGKRZSA-N	218.300	2.105	30	40	BEEB	
N#Cc1ccc(C(=O)NCc2ccco2)cc1	3294351	JDXIJMYPWRMXNG-UHFFFAOYSA-N	226.235	2.081	30	40	BEEB	
CC(=O)C(=CN(C)c1ccccc1)C(C)=O	4235463	MKTOEKUXJQABPO-UHFFFAOYSA-N	217.268	2.185	30	40	BEEB	biogenic
C/N=C1/S/C(=C\c2ccc(C)o2)C(=O)N1C	12341829	UXEJJOOTABOTEV-QBJFVVIPSA-N	236.296	2.120	30	40	BEEB	
O/N=C/C(=N/c1cccc2ccccc12)NO	17950147	XXXMMAXTCIFHFA-MDWZMJQESA-N	229.239	2.309	30	40	BEEB	
C#CCNC(=O)c1[nH]c2ccccc2c1Cl	49084325	UFPRRIFLDLJGJP-UHFFFAOYSA-N	232.670	2.184	30	40	BEEB	
CC[C@H](CC#N)NC(=O)c1ccsc1	54177567	PDMPLZRCWUCWPJ-SECBINFHSA-N	208.286	2.170	30	40	BEEB	
CCOC(=O)[C@H]1OC12CCC(CC)CC2	84324633	OBTZFBNMMZMXEJ-SQLBVSGCSA-N	212.289	2.287	30	40	BEEB	
CC[C@H](Cc1ccccc1)N(C)CC#N	96424579	VBHVIUWJXSNLDX-CYBMUJFWSA-N	202.301	2.463	30	40	BEEB	
CCOC(=O)[C@H]1C(C)=CC(=O)C[C@@H]1c1ccco1	100060964	RTSFZIIUQRGIAA-YPMHNXCESA-N	248.278	2.462	30	40	BEEB	
C=C[C@@H](C)OC(=O)c1scnc1CC	187592710	LJOJCNHAGDGXKI-SSDOTTSWSA-N	211.286	2.437	30	40	BEEB	
N#Cc1ccsc1NC(=O)CN1CCCCC1	127925	ZZRFEQGCKWDTGB-UHFFFAOYSA-N	249.339	2.044	30	40	BEEB	
CC(=O)C(=CNc1ccc(C#N)cc1)C(C)=O	4235456	XFTVQQSKLFJWPO-UHFFFAOYSA-N	228.251	2.032	30	40	BEEB	biogenic
c1cc2nncn2nc1NN=C1CCCCCC1	4901754	HUGWZGZYNRPMKW-UHFFFAOYSA-N	244.302	2.246	30	40	BEEB	
CCCCNC(=S)N/N=C1/C[C@H]2CC=C[C@H]12	36239731	INZBVFLZWMOTMK-XTOPUIKQSA-N	237.372	2.203	30	40	BEEB	
Cc1c(N)ccc(C#N)c1C(F)(F)F	39115545	FGBKSQXFNVUCEN-UHFFFAOYSA-N	200.163	2.468	30	40	BEEB	in-vitro
N#Cc1ccc(C(=O)[C@@H]2CCC[C@H]2C(=O)O)cc1	43879171	LNZUEORYYHLOQL-VXGBXAGGSA-N	243.262	2.242	30	40	BEEB	
C=CCNC(=O)N(CC)Cc1ccc(O)cc1	69654594	DBUZICNNVRGBIF-UHFFFAOYSA-N	234.299	2.110	30	40	BEEB	
Cc1nc(C)c(-c2ccc(C#N)c(N)n2)s1	82589302	PKYXWOYVORXMSP-UHFFFAOYSA-N	230.296	2.276	30	40	BEEB	
CO[C@H](C)c1noc(-c2cccc(C#N)c2)n1	96461132	QTTQZJREBIIQFD-MRVPVSSYSA-N	229.239	2.316	30	40	BEEB	
O=C(O)c1ccc(N/N=C/C(F)(F)F)cc1	1752386	VEMVEXLCUQSWPV-WLRTZDKTSA-N	232.161	2.345	30	40	BEEB	
C[C@@H]1CN(C2=CC(=O)CC(C)(C)C2)C[C@@H](C)O1	3194712	HQZWWBYUGZRNPM-GHMZBOCLSA-N	237.343	2.369	30	40	BEEB	
N#CCCn1cc(C(=O)O)c(-c2cccs2)n1	3355986	PEXRROLHZOFCHZ-UHFFFAOYSA-N	247.279	2.223	30	40	BEEB	
C=CCO/N=C(\C)c1sc2ncnn2c1C	5533963	IVHQVUAVQCZJPA-NTUHNPAUSA-N	236.300	2.026	30	40	BEEB	
O=C(NO)c1cc2c(s1)-c1ccccc1OC2	12560957	GUGNGOBNCXYKPF-UHFFFAOYSA-N	247.275	2.427	30	40	BEEB	
Cc1nc2ccccc2nc1CC(C#N)C#N	16265148	PCGMUZKFPMJCPU-UHFFFAOYSA-N	222.251	2.144	30	40	BEEB	
C=C(Cl)CN1CCN(c2nccs2)CC1	54635129	MDCUPVVXLWJOQQ-UHFFFAOYSA-N	243.763	2.018	30	40	BEEB	
C=C(C)CN(C)[C@@H](CO)c1ccc(OC)cc1	71904385	SDARROYBZGPWSU-AWEZNQCLSA-N	235.327	2.237	30	40	BEEB	
C=CCN(CC=C)C(=O)N[C@H]1CC=CCC1	77641001	KXVKKZGEGUORPA-LBPRGKRZSA-N	220.316	2.479	30	40	BEEB	
C#CCN(CC)[C@@H](C)c1cccc(O)c1	96455327	NDXQDJPAFBWKDZ-NSHDSACASA-N	203.285	2.408	30	40	BEEB	
CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc(C)cc1	218459755	OGRCVYPUIIEIEF-AVGNSLFASA-N	249.335	2.035	30	40	BEEB	
COC(=O)C12CCCC(C#N)(CC1)CC2	306145363	CMKIINDVQXNDPF-UHFFFAOYSA-N	207.273	2.414	30	40	BEEB	
C=CC1CCN(C(=O)[C@]2(C)CC2(F)F)CC1	335503139	BFVPDWYGYVEKSE-NSHDSACASA-N	229.270	2.456	30	40	BEEB	
NC(=NO)c1ccc(C(=O)c2ccccc2)cc1	409181432	CKMDFFQTWGMBJR-UHFFFAOYSA-N	240.262	2.012	30	40	BEEB	
C/C(=N\OC(=O)c1cccs1)c1cnccn1	6261803	RDOKZRNNAUDKJQ-RIYZIHGNSA-N	247.279	2.119	30	40	BEEB	
N#CC1(NC(=O)c2ccccc2)CCCC1	12357271	ZWPJTMIVMQPYNO-UHFFFAOYSA-N	214.268	2.253	30	40	BEEB	in-vitro
Cc1cc(C)cc(C(=O)/C=C2/NC(=O)CS2)c1	12408837	YJOZNRBAKVSPJY-MLPAPPSSSA-N	247.319	2.191	30	40	BEEB	
Cn1cnc(/N=C2\Nc3cccc4cccc2c34)n1	17208997	QEEZYHXHYXVTHA-UHFFFAOYSA-N	249.277	2.472	30	40	BEEB	
C=CCNC(=O)[C@H](CC)Oc1cccc(C)c1	33565568	ICXPBNXLSMYYMV-ZDUSSCGKSA-N	233.311	2.455	30	40	BEEB	
COC(=O)[C@@H]1O[C@@]1(c1ccccc1)C(C)C	39209961	HLQNWWKCUIKNIL-WCQYABFASA-N	220.268	2.110	30	40	BEEB	
Cc1ccc(-n2ncc(C#N)n2)cc1Cl	62710063	SUUQAGRZCZEFQH-UHFFFAOYSA-N	218.647	2.101	30	40	BEEB	
C[C@H](O)CNc1ccc(C#N)c(C(F)(F)F)c1	67346297	ILGUTLZHILYFDZ-ZETCQYMHSA-N	244.216	2.370	30	40	BEEB	
C#CCNC(=O)N1C[C@@H](C)[C@H]1c1ccccc1	72302931	WWYMWDLBILCGQJ-YPMHNXCESA-N	228.295	2.022	30	40	BEEB	
CN1CCN(CCCC#N)c2ccc(F)cc21	72838537	OAUBRAQQGRNDIC-UHFFFAOYSA-N	233.290	2.386	30	40	BEEB	
COc1ccc(OC)c([C@@H]2C[C@@H]2C=O)c1	75422316	YGZWVHJXOOHHRO-PSASIEDQSA-N	206.241	2.006	30	40	BEEB	
CN(C)CC#Cc1cc(F)c(F)c(F)c1	95632748	DXMKCWFYGKPXBE-UHFFFAOYSA-N	213.202	2.017	30	40	BEEB	
C/[N+]([O-])=C\c1cccc(Br)c1	100384396	IDVIRZLUYGWNOI-UXBLZVDNSA-N	214.062	2.008	30	40	BEEB	
Cc1ccc([C@@H]2CNC[C@H]2C#N)c(Cl)c1	238522411	CUBLSXPEROIHSM-MWLCHTKSSA-N	220.703	2.475	30	40	BEEB	
CC(C)(C)OC(=O)N1C[C@H](C=O)CC(F)(F)C1	257900526	HQAKZHMARLSPSG-MRVPVSSYSA-N	249.257	2.078	30	40	BEEB	
N#Cc1cncc(Oc2ccc(N)cc2)c1	685937307	GQPBTUGHMJPRMX-UHFFFAOYSA-N	211.224	2.328	30	40	BEEB	
C#CCNC(=O)c1ccc2ccccc2c1	10021312	WXOZOQGHVAHSCJ-UHFFFAOYSA-N	209.248	2.203	30	40	BEEB	
C=CCNC(=O)Nc1cccc(C(C)=O)c1	40525791	VDSANMJQZYKEMM-UHFFFAOYSA-N	218.256	2.197	30	40	BEEB	
N#CCCn1ccnc1-c1cccc([N+](=O)[O-])c1	49082091	HYZRVQNWIKQWCW-UHFFFAOYSA-N	242.238	2.372	30	40	BEEB	
C=CCNC(=O)c1cnc(-c2ccccc2)nc1	67704389	KGUDJZHTFBBEOY-UHFFFAOYSA-N	239.278	2.059	30	40	BEEB	
CC#CCSc1nc(C)nc(C)c1C#N	123938790	NKJCGQBSFYFNTR-UHFFFAOYSA-N	217.297	2.081	30	40	BEEB	
COc1cc(C#N)c(Cl)cc1OCC#N	218294832	FWZQWYMMMOQRRC-UHFFFAOYSA-N	222.631	2.123	30	40	BEEB	
C=C(C)C(=O)c1ccccc1C(=O)OC	389365319	HCFYXZVYJUHVAC-UHFFFAOYSA-N	204.225	2.232	30	40	BEEB	
C=C[C@H]1OC[C@@]2(CO)[C@@H](C)C=C(C)[C@@H]1[C@@H]2C	518982	IWUQDBGHUILOGW-QNSTZXKLSA-N	222.328	2.398	30	40	BEEB	
CC1=CC(=O)C2=C(C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12	586517	BJPSSVHNEGMBDQ-XXSPCDMZSA-N	246.306	2.420	30	40	BEEB	
CC1=CC(=O)c2cccc(NC3=NCCO3)c21	1639262	MRPJJNHJZMWMNV-UHFFFAOYSA-N	228.251	2.084	30	40	BEEB	
CC(=O)C(=CNc1ccc(C)cc1)C(C)=O	4235452	IPFRROYCFJQZFJ-UHFFFAOYSA-N	217.268	2.469	30	40	BEEB	biogenic
CN(C)c1ccc(/C=N\O)c2c1CCC2	12410417	INNDECWAZMMNGT-JYRVWZFOSA-N	204.273	2.049	30	40	BEEB	
N#C[C@H](C(=O)C1CC1)c1ccc(F)cc1	36930914	QXJZSMAUMVAXOE-NSHDSACASA-N	203.216	2.412	30	40	BEEB	
Cc1ccn(Cc2ccc(C#N)cc2)c(=O)c1	57869925	RWISNHLFAMPOSR-UHFFFAOYSA-N	224.263	2.077	30	40	BEEB	
O=C1C2=CC=CC=C3C(=O)C4=CC=CC=C1C4C23	68568438	IXPVKDNFPSKCJQ-UHFFFAOYSA-N	234.254	2.229	30	40	BEEB	
N#CC1(c2cnccc2Br)CC1	216234818	JRHDZRHKIYWYTJ-UHFFFAOYSA-N	223.073	2.399	30	40	BEEB	
COCCn1nc(C2CCCCC2)c(C#N)c1N	225837724	XYMBWGKYBISEAH-UHFFFAOYSA-N	248.330	2.031	30	40	BEEB	
COc1ccc(Oc2c(N)cc(C#N)n2C)cc1	225884211	DCEJYDXIXYWEAZ-UHFFFAOYSA-N	243.266	2.280	30	40	BEEB	
C=CCCC(=O)N1CCC(F)(F)CC1	684519888	MEPVBJYRSPMZQR-UHFFFAOYSA-N	203.232	2.210	30	40	BEEB	
CC(C)[C@@H](C(=O)O)c1ccc(C#N)cc1	1535854119	OVVNKGRLBZFBNO-LLVKDONJSA-N	203.241	2.382	30	40	BEEB	
N#CC1(c2ncccc2C(F)(F)F)CC(=O)C1	1536087804	YPYUMXPVFYJRGN-UHFFFAOYSA-N	240.184	2.225	30	40	BEEB	
Cc1nnc(C)n1/N=C/C=C/c1ccccc1	3161044	ZYMVGGLXPWXMSZ-UYQSWCAZSA-N	226.283	2.442	30	40	BEEB	
N#Cc1ccc(OCC(=O)c2ccc[nH]2)cc1	5108596	LIZDRYCOPBRQLJ-UHFFFAOYSA-N	226.235	2.148	30	40	BEEB	
Cn1ccnc1/C=N/Nc1ccc(F)cc1	5907235	BXZUCOXABHCPOC-RIYZIHGNSA-N	218.235	2.005	30	40	BEEB	
Cc1ccccc1C(=O)/C=C1\SCC(=O)N1C	12410077	YSQSLFIVXOKSGK-QPEQYQDCSA-N	247.319	2.224	30	40	BEEB	
CC(C)(C)OC(=O)N1CCCCC[C@@H]1C=O	38813174	YYVXGCZFWGOISI-SNVBAGLBSA-N	227.304	2.365	30	40	BEEB	
CCCCCN1C(=O)/C(=N\O)c2ccccc21	46085073	AKSCSTZXUMOPMV-OWBHPGMISA-N	232.283	2.402	30	40	BEEB	
COc1ccc(N(C)CCCC#N)c(OC)c1	95973209	WYILBYYANNKAKK-UHFFFAOYSA-N	234.299	2.444	30	40	BEEB	
CCCCCCCCB1OCCNCCO1	169748109	FIMPPRVTIAPGGM-UHFFFAOYSA-N	227.157	2.472	30	40	BEEB	in-vitro
O=[N+]([O-])c1cccc(C=NO)c1Cl	256081510	QYDRUMLZLJQLPX-UHFFFAOYSA-N	200.581	2.056	30	40	BEEB	
Cc1ccc2c(c1)[C@@]1(C)O[C@@H](C=CC1=O)O2	1584595	IZUJPRIAZVAYNB-QWHCGFSZSA-N	216.236	2.084	30	40	BEEB	
CCOC(=O)[C@@H](CCC#N)c1ccccn1	5422540	DUJPUTPXYROVHM-JTQLQIEISA-N	218.256	2.032	30	40	BEEB	
C[C@@H](C#N)N1CCN(c2ccccc2Cl)CC1	31666650	UPJIECUBFMNVNE-NSHDSACASA-N	249.745	2.374	30	40	BEEB	
COC(=O)[C@H](Oc1ccccc1C#N)C(C)C	65592141	ZUBQYDWLVDHTBF-GFCCVEGCSA-N	233.267	2.135	30	40	BEEB	
C=CCC(C)(C)CN(C)Cc1ncc[nH]1	67759052	LXKQBECHBZFQAF-UHFFFAOYSA-N	207.321	2.444	30	40	BEEB	
COC(=O)C1=C(C)O/C(=C\c2ccccc2)C1=O	72226072	BLDSXTVBKYMWEB-FLIBITNWSA-N	244.246	2.074	30	40	BEEB	
CC(=O)/C=C1/Nc2cc(Cl)ccc2OC1=O	100820668	URQABVRPRLRTNM-RUDMXATFSA-N	237.642	2.144	30	40	BEEB	
CSc1nc(Cl)cc(/N=C\N(C)C)n1	104150576	WLUCZCZDPCVPOG-YHYXMXQVSA-N	230.724	2.073	30	40	BEEB	
C/N=C1\S/C(=N/c2ccc(N(C)C)cc2)N1C	104281887	KWDHPBLNQJZMDU-HEEUSZRZSA-N	248.355	2.405	30	40	BEEB	
C#C[C@H](/C=C/C)OC(=O)c1ccccc1C(=O)O	105259	KDTMZPJUCMQOPB-KFEJWOFMSA-N	244.246	2.120	30	40	BEEB	
C=CCc1cccc2c1N(C=O)CCC2	3883052	MUQRUNCGEZEJAI-UHFFFAOYSA-N	201.269	2.324	30	40	BEEB	
CCOC(=O)[C@@H]1C(=O)C=C(C)C[C@@H]1c1ccco1	4784200	IJRVWWYLIACIIA-MFKMUULPSA-N	248.278	2.462	30	40	BEEB	
COc1cc(C#N)ccc1OCc1cc(C)on1	5320422	YYTFJECGCKPMGV-UHFFFAOYSA-N	244.250	2.442	30	40	BEEB	
Cc1cc[n+](CC(=O)Nc2cccc(F)c2)cc1	7712764	RRANOVRDDWDDRZ-UHFFFAOYSA-O	245.277	2.060	30	40	BEEB	
C/C(=N/O)C(=O)c1cccc(Br)c1	12495367	FIEKWZGCKWZJHQ-WDZFZDKYSA-N	242.072	2.482	30	40	BEEB	
CC[C@H](C)NC(=O)CCc1ccc(C#N)cc1	32845973	NDHBGVZKIFMWHU-NSHDSACASA-N	230.311	2.406	30	40	BEEB	
N#Cc1ccc(-c2ccc(F)cc2F)nc1N	50871141	ORIFWZGCGXQZAA-UHFFFAOYSA-N	231.205	2.481	30	40	BEEB	
CC(C)CCN(CCC#N)Cc1nccn1C	72692492	KTXCUDQKBNJACC-UHFFFAOYSA-N	234.347	2.182	30	40	BEEB	
C#CCCCCNC(=O)Nc1ccncc1F	97135573	JQLNXXWPCACKOZ-UHFFFAOYSA-N	235.262	2.146	30	40	BEEB	
CC[C@@H](CC#N)OC(=O)c1c(C)noc1C	188052442	IIIZKWCCEAYCIH-VIFPVBQESA-N	222.244	2.141	30	40	BEEB	
Cc1ccc(C[C@H](C#N)C(=O)O)cc1C	585656316	OYICRZZJIRTBCL-LLVKDONJSA-N	203.241	2.070	30	40	BEEB	
N#Cc1c(C(F)(F)F)csc1C=O	1554770588	GVPSYEYFIMOVKG-UHFFFAOYSA-N	205.160	2.451	30	40	BEEB	
CCOc1ccccc1/C=C1/C(=O)ON=C1C	94656	HVGRDOQBUGLNEQ-DHZHZOJOSA-N	231.251	2.401	30	40	BEEB	
O=C(O)c1ccc(N/N=C/c2ccncc2)cc1	3909621	HHMMTQDSWWHWCL-OQLLNIDSSA-N	241.250	2.226	30	40	BEEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCCOC)C2	8236533	UZBBKEDBKKPTKK-BXUZGUMPSA-N	237.343	2.132	30	40	BEEB	
N#C[C@H](N)c1ccc(OC(F)(F)F)cc1	19255790	BSOXDEUDJTZJRS-QMMMGPOBSA-N	216.162	2.109	30	40	BEEB	in-vitro
N/N=C1\c2ccccc2-c2c(O)cccc21	22243268	DFQIKIMTGYSHJG-FYWRMAATSA-N	210.236	2.084	30	40	BEEB	
CCC(/C=N/N1C(=O)N[C@](C)(CC)C1=O)CC	23219936	NNLVVHZBVGWUPS-FMNNIJNLSA-N	239.319	2.129	30	40	BEEB	
CCC(CC)NC(=O)c1ccc(C#N)c(C)n1	32815849	YRUHQDZNHIYOEV-UHFFFAOYSA-N	231.299	2.180	30	40	BEEB	
COc1ccc(Cl)cc1C#CC[C@@H](C)O	95631552	HFXKGQNSOJHSJL-SECBINFHSA-N	224.687	2.471	30	40	BEEB	
C=CCOc1cc(F)cc(F)c1CO	96024919	CNDAQDNKYUPVPA-UHFFFAOYSA-N	200.184	2.022	30	40	BEEB	
C=C(C)CNC(=O)NCc1nc(C)sc1C	156883155	VXINTOYMNPDNPG-UHFFFAOYSA-N	239.344	2.135	30	40	BEEB	
C[C@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@]3(C)C(=O)C=C[C@@]213	5080597	DAGAGXCQQYCLAE-VPSWNLQMSA-N	246.306	2.109	30	40	BEEB	
COc1ccc2nc(SCC#N)[nH]c2c1	8231658	ZAEWQZAURPUHIE-UHFFFAOYSA-N	219.269	2.187	30	40	BEEB	
C[C@H](N[C@@H]1C=C[C@H](CO)C1)c1cccc(C#N)c1	183585063	YJVUJZQDUJGGLN-CORIIIEPSA-N	242.322	2.146	30	40	BEEB	
C=CC[C@@H](C)NC(=O)N(CC)C[C@H]1CCCO1	187543043	KGWJQMVDIWOORI-VXGBXAGGSA-N	240.347	2.162	30	40	BEEB	
N#Cc1ccc([C@@H]2CCCO2)[nH]c1=S	256055172	ZNZABCLDXISWHH-VIFPVBQESA-N	206.270	2.467	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)CC(=C)[C@@H]3C[C@@H]12	6519494	OVIILQQKQPCQTF-XOBFJNJYSA-N	248.322	2.211	30	40	BEEB	
CCO/N=C1\C(O)=Nc2ccc(C)cc21	17696049	BRUZNYJGEPIXNG-UHFFFAOYSA-N	204.229	2.337	30	40	BEEB	
C=C(C)CN(C[C@@H]1CCCO1)C[C@@H]1CCCO1	47775005	VRGUYBHFEHRGRU-KBPBESRZSA-N	239.359	2.223	30	40	BEEB	
CC/N=C(\NCC)NCc1ccc(C)cc1	58166029	QQHWQHITZVTREN-UHFFFAOYSA-N	219.332	2.070	30	40	BEEB	
CCn1c(C)cc(C(=O)N(CC#N)C2CC2)c1C	65895077	DRFGMSIASKQIGC-UHFFFAOYSA-N	245.326	2.253	30	40	BEEB	
CCO[C@H]1C[C@H](N(C)CC#N)C12CCCC2	96419720	UYXLNHBQWUXYPM-RYUDHWBXSA-N	222.332	2.180	30	40	BEEB	
CN(CCCC#N)C[C@@H]1COc2ccccc2O1	96905398	IWNDWFDASAWHPX-GFCCVEGCSA-N	246.310	2.062	30	40	BEEB	
CC[C@H](C)S(=O)(=O)/N=C(\O)C[C@H]1C=CCC1	97107200	DPRAMHIJCYWTTK-UWVGGRQHSA-N	245.344	2.428	30	40	BEEB	
C=C[C@@H](C)Nc1ccc([N+](=O)[O-])c(C#N)c1	97145093	UGZDNQRRPTYYNB-MRVPVSSYSA-N	217.228	2.453	30	40	BEEB	
N#Cc1cncc(Oc2ccc3c(c2)OCO3)c1	685937506	HLNVVZNFOMJWCH-UHFFFAOYSA-N	240.218	2.474	30	40	BEEB	
N#C/C(=N\Nc1ccc(F)cc1)C(=O)C1CC1	165644	QWTRTQFRLJWWRI-LFIBNONCSA-N	231.230	2.096	30	40	BEEB	
CCOC(C)=C1C(=O)c2ccccc2C1=O	2738935	LGIFDHWNRIKCDY-UHFFFAOYSA-N	216.236	2.376	30	40	BEEB	
N#CCOC(=O)CCc1c[nH]c2ccccc12	4286765	RSFCTKFRRXCFKV-UHFFFAOYSA-N	228.251	2.167	30	40	BEEB	
COc1ccc(C(=O)/C=C\[n+]2ccccc2)cc1	33373994	KYTWNPGECSILFI-XFXZXTDPSA-N	240.282	2.336	30	40	BEEB	
C=C(Br)CN(C)C[C@H]1CCCCO1	52442860	IYMWWXMVKYFNGM-SNVBAGLBSA-N	248.164	2.396	30	40	BEEB	
C#CCN(C)C[C@H]1CCN(Cc2ccccc2)C1	76110019	KXMLRWJWZJWWOR-MRXNPFEDSA-N	242.366	2.074	30	40	BEEB	
CCCCCCCCNC(=O)N1CCOCC1	80732328	RKNUIHPWTOTEAJ-UHFFFAOYSA-N	242.363	2.389	30	40	BEEB	
C#Cc1cccc(NCc2cnc3cnccn23)c1	97146807	AOVQBSNQONUVLB-UHFFFAOYSA-N	248.289	2.323	30	40	BEEB	
C[C@@H]1CC[C@H](C=O)CN1C(=O)OC(C)(C)C	231242963	DSTJKJOIZJOPDY-ZJUUUORDSA-N	227.304	2.221	30	40	BEEB	
Cc1cc(CNCc2ccc(C#N)c(C)c2)no1	519622780	IBTWWCLSYFOGNO-UHFFFAOYSA-N	241.294	2.453	30	40	BEEB	
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3CC[C@]2(C)C=CC1=O	525571	XJHDMGJURBVLLE-IKECWLCDSA-N	246.306	2.420	30	40	BEEB	biogenic,in-vitro
N#CCCn1cc(C=O)c(-c2ccccc2)n1	3887206	AFTHLJYQIOKCFD-UHFFFAOYSA-N	225.251	2.276	30	40	BEEB	in-vitro
C=CCN(CC=C)C(=O)c1cccc(N)c1	19482690	VQRDMDQCQPDKRU-UHFFFAOYSA-N	216.284	2.083	30	40	BEEB	
C#CCNC(=O)c1cc(F)c(Cl)cc1Cl	21903402	XKBWEEJVJQPLFX-UHFFFAOYSA-N	246.068	2.496	30	40	BEEB	
CCOC(=O)[C@@H](C#N)c1cccc(F)c1F	21989437	QIQFLMIKHCTQET-QMMMGPOBSA-N	225.194	2.135	30	40	BEEB	
CCC(=O)[C@H](C#N)c1ccc([N+](=O)[O-])cc1	21994776	XJJLTXWTNOOHAF-SNVBAGLBSA-N	218.212	2.181	30	40	BEEB	
C=CCNC(=O)Cc1ccc2c(c1)CCCC2	40162078	DNWLFLOBJOOMCH-UHFFFAOYSA-N	229.323	2.410	30	40	BEEB	
O=CCc1c(Cl)nc(C2CC2)nc1Cl	66323432	RJVYGKSAALVBAX-UHFFFAOYSA-N	231.082	2.402	30	40	BEEB	
COc1ccc([C@H](C)OC[C@H]2CO2)cc1OC	95096329	CYWJTPMBZIUTCX-ONGXEEELSA-N	238.283	2.180	30	40	BEEB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(N)=S)C2	100931391	HFTWOMIQZXSECJ-GHWLPVGLSA-N	225.361	2.022	30	40	BEEB	
N#C[C@H]1CC(c2ccc(Cl)cc2)=NO1	146365445	ZXECSZDWMQSGCW-SECBINFHSA-N	206.632	2.357	30	40	BEEB	
COC(=O)CCCCC(=O)c1ccccc1C#N	575361764	FZNDAJQIWHBGBR-UHFFFAOYSA-N	245.278	2.474	30	40	BEEB	
COC(=O)N1C=Cc2ccccc2[C@H]1C#N	1734384	JMBHYLOJQVEUHL-LLVKDONJSA-N	214.224	2.304	30	40	BEEB	
NC(=S)N/N=C/C=C/c1c[nH]c2ccccc12	1882010	KMQOBAXWHFACLL-VHJFPCPVSA-N	244.323	2.000	30	40	BEEB	
CSC(=N)N/N=C/c1ccccc1F	6007508	GOCLZQPWZWAKOE-WUXMJOGZSA-N	211.265	2.047	30	40	BEEB	
N#Cc1ccc(Oc2ccc(N)nc2)cc1	19869109	VKMBNLPFGSEIQJ-UHFFFAOYSA-N	211.224	2.328	30	40	BEEB	in-vitro
c1ccc(CN2CCC[C@@]3(CO3)C2)cc1	34133362	WZRMTDGROJMJMO-ZDUSSCGKSA-N	203.285	2.051	30	40	BEEB	
C=C[C@](C)(CC=O)NC(=O)OC(C)(C)C	72481777	FBXKMLKJQUSVMI-LLVKDONJSA-N	213.277	2.045	30	40	BEEB	
CCCC1(CCC)O[C@@H]1C(=O)OCC	84324726	ZNRUBMRNGIWAMB-SECBINFHSA-N	200.278	2.287	30	40	BEEB	
C=CCn1cnc(-c2ccc(F)cc2)c1N	100761248	MGDBSBPRWHIODC-UHFFFAOYSA-N	217.247	2.457	30	40	BEEB	
N#CC1(OC(=O)[C@H]2C[C@H]3CC[C@H]2C3)CCC1	107152311	KCJSTZKMZKBJJK-DCAQKATOSA-N	219.284	2.412	30	40	BEEB	
C/N=C(/O)n1c(C(F)(F)F)nc2ccccc21	500152	WTEXRENHXGUKMN-UHFFFAOYSA-N	243.188	2.447	30	40	BEEB	
CC1(C)CC(=O)C=C(NC[C@H]2CCCO2)C1	13152722	CGOYNKBPDWKAMT-GFCCVEGCSA-N	223.316	2.028	30	40	BEEB	
CCc1ccc(C(=O)/C=C\NCC#N)cc1	16161441	MUEWEHHLYBJYTK-CLFYSBASSA-N	214.268	2.059	30	40	BEEB	
CC(C)(/C(=N\O)c1ccccc1)N(O)N=O	16667361	MGKJHNHKOPLZPB-LUAWRHEFSA-N	223.232	2.016	30	40	BEEB	
CCCC[C@@H](CC)CC(=O)[C@@H](C#N)C(=O)NC	76016966	ZIHGGMPIJINUGM-GHMZBOCLSA-N	238.331	2.048	30	40	BEEB	
CCN(CC)CC#Cc1ccc(N(C)C)cc1	95633016	DOOXPIQVJJHEET-UHFFFAOYSA-N	230.355	2.446	30	40	BEEB	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@]1(C)C=O	98095986	WFKBTVBJRXEGPV-SKDRFNHKSA-N	227.304	2.269	30	40	BEEB	
N#Cc1ccc(-n2nc(C(F)F)cc2O)cc1	110768394	FCWVWROSUKIHMM-UHFFFAOYSA-N	235.193	2.387	30	40	BEEB	
C[C@@H]1Cc2ccccc2N1C(=O)C1(C#N)CC1	156823297	PYJZYJCJJXFYKE-SNVBAGLBSA-N	226.279	2.268	30	40	BEEB	
C=C(C)C/N=C(\N)Nc1cc(OC)ccc1OC	162452038	SGSGEECFDNAOPR-UHFFFAOYSA-N	249.314	2.007	30	40	BEEB	
CC(C)COC(=O)[C@H]1O[C@]1(C)c1ccccc1	1733577	JRTLLGWZVONVJE-TZMCWYRMSA-N	234.295	2.500	30	40	BEEB	
c1ccc(-c2nnc(/N=C3/CCCN3)o2)cc1	12531006	WUYSOFHLTPJEGK-UHFFFAOYSA-N	228.255	2.150	30	40	BEEB	
CNc1nc(SCC#N)nc2ccccc12	12862080	QSNDVNOCSBXVFF-UHFFFAOYSA-N	230.296	2.287	30	40	BEEB	
CC1=CC2=C(C)C3(CC3)[C@](C)(O)C(=O)C2=C1	13686124	HLAKJNQXUARACO-CYBMUJFWSA-N	216.280	2.303	30	40	BEEB	biogenic,in-vitro
C/N=C1/S/C(=C/c2ccc(C)o2)C(=O)N1C	15224804	UXEJJOOTABOTEV-SQXBUMSNSA-N	236.296	2.120	30	40	BEEB	
N#Cc1cnc(NC(=O)[C@@H]2CC=CCC2)s1	56908305	YNZDDUKMJRYPIW-MRVPVSSYSA-N	233.296	2.310	30	40	BEEB	
CC/N=C(\NCC)N[C@@H]1C[C@H]1c1ccccc1	58184960	LSJSLHYNLJYIMM-QWHCGFSZSA-N	231.343	2.118	30	40	BEEB	
CCOCCCOC(=O)c1cccc(CC#N)c1	96410831	QGYREBGIVGCHPA-UHFFFAOYSA-N	247.294	2.336	30	40	BEEB	
CC#CCN[C@](C)(COC)c1ccccc1	96492203	PECYVDADMYZSGG-CQSZACIVSA-N	217.312	2.161	30	40	BEEB	
C#CCN(CC1CC1)C(=O)NC1CCCCC1	97021037	IETLAWMSIYHNND-UHFFFAOYSA-N	234.343	2.374	30	40	BEEB	
C[C@H]1[C@H]2C[C@H]([C@H](CN(C)C)/C2=N/O)C1(C)C	100315167	RBUXPEMEPZKZHZ-CHFFVRBCSA-N	224.348	2.306	30	40	BEEB	
CN(C)/C=N/c1c(C=O)n(C)c2ccc(F)cc12	100978973	CICHPLOOSMTPSX-OVCLIPMQSA-N	247.273	2.351	30	40	BEEB	
Cc1ccc(C=O)c(B2OC(C)(C)C(C)(C)O2)c1	202057501	AHZWDFSVPBXPLB-UHFFFAOYSA-N	246.115	2.107	30	40	BEEB	
Cc1cc(C#N)c(C)n1C[C@H]1CCCO1	217918234	QIJZFQZOMLRTEL-GFCCVEGCSA-N	204.273	2.156	30	40	BEEB	
O/N=C1/Cc2ccccc2[C@H]1N1CCCC1	5903703	ZZMCSCZYIWMKIV-NXXVSJRMSA-N	216.284	2.210	30	40	BEEB	
C[C@@H](/C=N\N=C(\N)S)c1ccccc1	12410114	VYLUJWCEFTZZAU-VQLBTBKJSA-N	207.302	2.020	30	40	BEEB	
N#CCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl	12650273	OENXJRUSANDLNE-UHFFFAOYSA-N	239.618	2.100	30	40	BEEB	
CCC[C@@H](/C(=N/O)c1ccccc1)n1cncn1	15938256	HZKQVULAECMFRT-UJUPCEQOSA-N	244.298	2.498	30	40	BEEB	
CSc1nc(N)c(C#N)c(C(C)C)c1C#N	19866705	ZRWUWLWFRRYPAX-UHFFFAOYSA-N	232.312	2.252	30	40	BEEB	
N#C[C@H](NC(=O)c1cccs1)c1cccnc1	49831327	SZQJDUXGPTUPEZ-JTQLQIEISA-N	243.291	2.138	30	40	BEEB	
CCC[C@H](O)CNc1ccc(F)cc1C#N	78252351	HRLNDPPKFUWWRT-NSHDSACASA-N	222.263	2.270	30	40	BEEB	
C=CCCC(=O)NCc1cccc(C(=O)OC)c1	96466123	BVAUNIQMMMESPR-UHFFFAOYSA-N	247.294	2.056	30	40	BEEB	
C#CC[C@@H](CC)NC(=O)NC1(C)CCC1	96484584	XRBLNQWEYKTUSM-SNVBAGLBSA-N	208.305	2.030	30	40	BEEB	
C=CC[C@]1(C(=O)OC)CCC/C(=N/O)C1	104295829	YLWNKHDFCZWLNK-AWPPVZKDSA-N	211.261	2.126	30	40	BEEB	
CC1=CCC[C@H](C)[C@@H]1CN1CCOC[C@@H]1C#N	191073351	OTLGOIKCYUUODY-MELADBBJSA-N	234.343	2.203	30	40	BEEB	
C#CCN(C)c1ccc(C(F)(F)F)cn1	195579866	AECCUETYMHRBPX-UHFFFAOYSA-N	214.190	2.170	30	40	BEEB	
CCOc1ccc(-n2cnc(C#N)c2)cc1	217746915	AYYQDALVZOOBOZ-UHFFFAOYSA-N	213.240	2.143	30	40	BEEB	
N#Cc1ccc(N2CCC(F)(F)CC2)nc1	404776216	LITNGFMPSXIBAW-UHFFFAOYSA-N	223.226	2.189	30	40	BEEB	
CN[C@@H](C#N)c1cccc(Br)c1	20176115	SYBQCHLETGVGHF-VIFPVBQESA-N	225.089	2.233	30	40	BEEB	
C=C(C)CSc1nnnn1-c1ccccc1	34245967	SZRVWSDRNLOQBH-UHFFFAOYSA-N	232.312	2.331	30	40	BEEB	
CC[C@H](C[C@@H](C)CO)Nc1ncccc1C#N	76084069	FKMUWFGIDPHVLB-ZYHUDNBSSA-N	233.315	2.162	30	40	BEEB	
N#C[C@@H](NC(=O)CC(F)(F)F)c1ccsc1	95351013	IMGAGWGIHDXUGQ-SSDOTTSWSA-N	248.229	2.381	30	40	BEEB	
C#CCOc1cccc(/C=C2\C(=O)ON=C2C)c1	96193638	LHBFOFBWGFZVOH-LCYFTJDESA-N	241.246	2.015	30	40	BEEB	
C/C=C/C(=O)c1ccc(OC)c(OC)c1	101472587	JKVWYJSDOHFYLR-SNAWJCMRSA-N	206.241	2.463	30	40	BEEB	
CCCn1nc(C2CCCC2)c(C#N)c1N	225830492	HCAJTMIBZPEKBE-UHFFFAOYSA-N	218.304	2.405	30	40	BEEB	
CC1(C)[C@H](Nc2ccc(C#N)nc2)[C@H]2CCO[C@H]21	253370979	YYTACCDTHSPULH-JHJVBQTASA-N	243.310	2.179	30	40	BEEB	
CN1C=CC=CC1=C1C(=O)c2ccccc2C1=O	1582995	OGHRXHASJDRHIX-UHFFFAOYSA-N	237.258	2.335	30	40	BEEB	
N#CCc1nc(O)c2ccc(Cl)cc2n1	12946155	NTTISJGNVJAMJS-UHFFFAOYSA-N	219.631	2.055	30	40	BEEB	in-vitro
Cc1cc(C#N)c(C)n1-c1nccs1	223719011	YIIIGQSPRDQZSZ-UHFFFAOYSA-N	203.270	2.422	30	40	BEEB	
COC(=O)CCCC(=O)c1ccc(F)c(C#N)c1	575361757	DRDCZOIZHLQTFX-UHFFFAOYSA-N	249.241	2.223	30	40	BEEB	
N#Cc1c(NC=O)ccc(Cl)c1Cl	165688	ZSDSQAQSTLVBQS-UHFFFAOYSA-N	215.039	2.433	30	40	BEEB	
Cc1cc(C)nc(/N=C/c2ccc(O)cc2O)n1	5541379	LMRNIKOUAMTFGZ-VGOFMYFVSA-N	243.266	2.255	30	40	BEEB	
CC/N=C/c1cc2ccccc2nc1O	9454073	ZZBGMNOTKHMPNW-MDWZMJQESA-N	200.241	2.379	30	40	BEEB	
N#Cc1cccnc1NCc1ccc(O)cc1	12745467	UZQFUHITYJSLPO-UHFFFAOYSA-N	225.251	2.271	30	40	BEEB	
COc1ccc(-c2ccc(C#N)c(N)n2)cc1F	50871272	MLPQUEVESOOBOI-UHFFFAOYSA-N	243.241	2.350	30	40	BEEB	
COc1c(C#N)cc(C)c(C)c1[N+](=O)[O-]	57340083	QUSSTIMKRXILBV-UHFFFAOYSA-N	206.201	2.092	30	40	BEEB	
CCN(CCNCc1ccc(C#N)cc1)C1CC1	71854219	JJEHSPAHGHFCCD-UHFFFAOYSA-N	243.354	2.132	30	40	BEEB	
C=CCn1c(=N)sc2cc(C(=O)OC)ccc21	100968557	ZOJLPQPDYFAYKL-UHFFFAOYSA-N	248.307	2.155	30	40	BEEB	
C=C(C)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C	104306714	PCBDXYONDOCJPR-KPHXCBFCSA-N	248.322	2.006	30	40	BEEB	
Cc1nn(C)c2nc(C3CC3)cc(CC#N)c12	408716476	NNAHZKSQMHSHNW-UHFFFAOYSA-N	226.283	2.220	30	40	BEEB	
C=CCNC(=S)N/N=C/C=C/c1ccccc1	6185912	OYSQRHBBGFUUOF-AOLDMILESA-N	245.351	2.336	30	40	BEEB	
N#CCN1CCSC[C@H]1c1ccccc1	75139867	JARNPXOENJYKCD-LBPRGKRZSA-N	218.325	2.300	30	40	BEEB	
CC(C)(C)n1cc(C#N)cc1NC(=O)C1CC1	77380293	MAOHGFGRYFDROY-UHFFFAOYSA-N	231.299	2.463	30	40	BEEB	
C=Cn1cc(CN(CCC#N)[C@@H](C)C2CC2)cn1	225579984	NTLRWTXDUZGIRH-LBPRGKRZSA-N	244.342	2.498	30	40	BEEB	
CC[C@@H](CC#N)NC(=O)c1cnc(CC(C)C)[nH]1	585139920	UCYLOVKRCWRKSD-JTQLQIEISA-N	248.330	2.030	30	40	BEEB	
CN(C)[C@@H]1CCCC[C@@H]1Oc1ccc(C#N)cn1	585654563	IVHYHZSEDWKGDM-OLZOCXBDSA-N	245.326	2.205	30	40	BEEB	
C=C1N(c2nc(C)cc(C)n2)C(=O)OC1(C)C	51495	FFKJZSFQKYXHCO-UHFFFAOYSA-N	233.271	2.342	30	40	BEEB	
C=CCNc1cc(OC)c(OC)c(OC)c1	1598531	HGHZNBAZIOPZGG-UHFFFAOYSA-N	223.272	2.310	30	40	BEEB	
C=CCNC(=S)Nc1cc(F)ccc1F	13787708	FZQRTSQHOKNFMB-UHFFFAOYSA-N	228.267	2.437	30	40	BEEB	
Cc1ccccc1N1CCN([C@@H](C)C#N)CC1	31666672	SPKSIDYACTWOQM-ZDUSSCGKSA-N	229.327	2.029	30	40	BEEB	
CN(Cc1cccc(C#N)c1)CC1CC1	37903013	OPVPLEPGSOQUJD-UHFFFAOYSA-N	200.285	2.400	30	40	BEEB	
C=C(Cl)CN(C[C@H]1CCOC1)C1CC1	46092755	KPIMPCYPEUDOMT-SNVBAGLBSA-N	215.724	2.240	30	40	BEEB	
C[C@H](CC#N)N[C@H]1CCOc2ccccc21	51986791	KRJGVEXGALAECP-PWSUYJOCSA-N	216.284	2.402	30	40	BEEB	
CC(C)(O)C#Cc1ccc([C@@H]2NCCS2)cc1	55214709	DKJSEEQIBWJOKI-CYBMUJFWSA-N	247.363	2.144	30	40	BEEB	
C[C@H](O)CCN(C)c1ccc(Cl)cc1C#N	76064103	GRDVLHNAEMUDFM-VIFPVBQESA-N	238.718	2.419	30	40	BEEB	
CCOC(=O)[C@@]1(CC)OC1(CC)CC	86166123	JOZVTSQBYKXGLW-LLVKDONJSA-N	200.278	2.287	30	40	BEEB	
OCCS[C@@H]1CCCCCC/C1=N\O	90459220	OLZQIDLLLSVJFG-OYVNLZQHSA-N	217.334	2.265	30	40	BEEB	
CCOC(=O)[C@H]1O[C@@]1(C)c1cccc(C)c1	91366886	RHONFGJSZIIVIF-YPMHNXCESA-N	220.268	2.172	30	40	BEEB	
CC/N=C(\N)N(C)CC1CCC(C)CC1	97021786	LFEPJMQMWDIUAE-UHFFFAOYSA-N	211.353	2.079	30	40	BEEB	
C#CCn1c(=N)sc2cc(OCC)ccc21	100968527	BBWYAPSBYLPDJC-UHFFFAOYSA-N	232.308	2.214	30	40	BEEB	
C=CCOc1c(C#N)cc(F)cc1[N+](=O)[O-]	225286376	PFUKHDXOLBYEQC-UHFFFAOYSA-N	222.175	2.170	30	40	BEEB	
CC(=O)/C(C#N)=N\Nc1ccccc1Cl	4567750	BTRISZXAHJATIP-UVTDQMKNSA-N	221.647	2.220	30	40	BEEB	
C[C@H](C#N)OC(=O)c1cc2ccccc2[nH]1	5531198	DYOZWJKOVIGTFU-MRVPVSSYSA-N	214.224	2.237	30	40	BEEB	
Cc1ccc(/C=N/N=c2\[nH]c(O)c(C)s2)cc1	36643824	FXOJIDOCZGEJQC-NTUHNPAUSA-N	247.323	2.333	30	40	BEEB	
CC[C@@H](CC#N)NCc1ccc([N+](=O)[O-])cc1	37668540	ZGUSQJUCYLOBAV-NSHDSACASA-N	233.271	2.377	30	40	BEEB	
C#Cc1ccnc(-c2cc(C#C)ccn2)c1	38951435	VRZUWDJLVOHARA-UHFFFAOYSA-N	204.232	2.106	30	40	BEEB	
C=CCN(CC=C)Cc1nnc(C2CC2)o1	58162007	IAZFQCNBXMOVIF-UHFFFAOYSA-N	219.288	2.121	30	40	BEEB	
N#CCN(C(=O)c1ccc2c(c1)CCC2)C1CC1	69459210	DSFYDQBPZYPJCQ-UHFFFAOYSA-N	240.306	2.303	30	40	BEEB	
C#C[C@@H](N)c1ccc(Br)cc1	83944912	ZSWRRJTWKKLTOP-SECBINFHSA-N	210.074	2.082	30	40	BEEB	
C#CCOc1ccccc1OC[C@H]1CCOC1	96447942	YODMURDVBUEYPU-LBPRGKRZSA-N	232.279	2.114	30	40	BEEB	
CNC(=S)N/N=C(\C)[C@@H]1C[C@@H]1c1ccccc1	98055446	MPFAMRZYBGTGLZ-FIZWVAMCSA-N	247.367	2.260	30	40	BEEB	
C=CC/N=C(\N)Nc1ccc(C)c(C)c1	225544619	VUZPQYIYGIQUTN-UHFFFAOYSA-N	203.289	2.216	30	40	BEEB	
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@@H]2C#N	307383807	HSWMDSWJFLISJY-OPRDCNLKSA-N	222.288	2.155	30	40	BEEB	
C[C@H]1CN(C2=CC(=O)CC(C)(C)C2)C[C@H](C)O1	3194713	HQZWWBYUGZRNPM-QWRGUYRKSA-N	237.343	2.369	30	40	BEEB	
O=C(O)c1ccc(/C=N/Nc2nccs2)cc1	4042679	FFFLNCMFTRMURV-NTUHNPAUSA-N	247.279	2.287	30	40	BEEB	
CC(C)CNC(=O)CCc1ccc(C#N)cc1	10754842	YDUDZHJFSXORPD-UHFFFAOYSA-N	230.311	2.263	30	40	BEEB	
c1ccc(N/N=C2\CCCc3nonc32)cc1	13511299	RPCILGVHYZKMTL-GXDHUFHOSA-N	228.255	2.222	30	40	BEEB	
O=CC[C@](F)(OC(F)(F)F)C(F)(F)F	16159354	OTKGJIRFRGHHTK-VKHMYHEASA-N	228.063	2.340	30	40	BEEB	
N#Cc1ccc([N+](=O)[O-])cc1Br	45954315	JHFVJZYSOSQUDW-UHFFFAOYSA-N	227.017	2.229	30	40	BEEB	in-vitro
Cc1ccc(C#N)c(=O)n1-c1ccc(F)cc1	49821103	QYMXLCBAFNDRHF-UHFFFAOYSA-N	228.226	2.157	30	40	BEEB	
COc1cc(F)c(C#N)cc1Br	97446550	NLZGBPNUVKGVEZ-UHFFFAOYSA-N	230.036	2.468	30	40	BEEB	
N#Cc1cc(/C=C/c2ccnc(C#N)c2)ccn1	98175434	MATMRXSZUUNWDR-OWOJBTEDSA-N	232.246	2.390	30	40	BEEB	
C1C2C[C@H]3C(/C2=N\N=C2/C4C[C@H]5C2[C@@H]5C4)[C@@H]13	100366845	YIUDXEPKYDDLNI-DIPMQHMMSA-N	212.296	2.355	30	40	BEEB	
C=CCNc1ccc(N)cc1C(=O)OCCC	225455142	HGLSPVFRYURNKG-UHFFFAOYSA-N	234.299	2.434	30	40	BEEB	
CC(=O)C1=C(C)N[C@H](C)[C@H]2Oc3ccccc3[C@H]12	253577028	WOGXSXGAPODTBE-DFKRKDTASA-N	243.306	2.386	30	40	BEEB	
Cc1cc(C)n([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)n1	16283346	UBBHQENLOXDIAJ-HQIIEYKJSA-N	219.288	2.301	30	40	BEEB	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1C=O	72481760	KNQREOBBZDSHPN-NXEZZACHSA-N	227.304	2.269	30	40	BEEB	
Cc1cc(Br)cc(C#N)c1N	75422925	IIDGMDQWRBRUKM-UHFFFAOYSA-N	211.062	2.211	30	40	BEEB	
C[C@H](C#N)OC(=O)C[C@@H](C)c1ccncc1	84636856	NEQQXOGJQWPILH-NXEZZACHSA-N	218.256	2.030	30	40	BEEB	
C#CCOc1c(C(=O)O)oc2ccccc12	96510804	WMLHHDUGRLGTLQ-UHFFFAOYSA-N	216.192	2.143	30	40	BEEB	
Cn1ncnc1SCc1ccc(F)c(C#N)c1	97375640	GMUNWCSXERQKRA-UHFFFAOYSA-N	248.286	2.118	30	40	BEEB	
CCNC(=NCc1ccc(C)c(F)c1)NCC	195529853	NKENHCTWRMOKSQ-UHFFFAOYSA-N	237.322	2.209	30	40	BEEB	
CC(=O)N[C@@]1(C)CC[C@@H](C(C)(C)C#N)C1	93493	RWTOSKRDSSDWMN-PWSUYJOCSA-N	208.305	2.231	30	40	BEEB	
COc1ccc(/C=C/C(=O)[C@]2(C)O[C@H]2C)cc1	487586	PMXWIBYDHUMXJN-OEEOCZABSA-N	232.279	2.455	30	40	BEEB	biogenic
Cc1cc(C)c(/C=N/n2cnnc2)c(C)c1	3468257	DLLMSXNZOSCELA-GIDUJCDVSA-N	214.272	2.086	30	40	BEEB	
C=C(Cl)Cn1cc(Br)cn1	38074768	AFEAIBXHFDSRKT-UHFFFAOYSA-N	221.485	2.398	30	40	BEEB	
CC(C)(C)OC(=O)N1CCCCC[C@H]1C=O	38813175	YYVXGCZFWGOISI-JTQLQIEISA-N	227.304	2.365	30	40	BEEB	
N#CC1CCN(c2ccc(N)cc2)CC1	62153059	HNCIMLFNNDSBRZ-UHFFFAOYSA-N	201.273	2.009	30	40	BEEB	
C=C(Br)CN1CCCC[C@@H]1[C@@H](C)O	69738348	WFRBMWGCVNAFEP-NXEZZACHSA-N	248.164	2.130	30	40	BEEB	
C#CCOC(=O)Cc1csc(-c2ccco2)n1	73911041	LPZVJOUTRJMVOK-UHFFFAOYSA-N	247.275	2.122	30	40	BEEB	
CCOC(=O)c1cc(-c2ccc(C#N)cc2)on1	199996554	KQKMMKWUFJZZEG-UHFFFAOYSA-N	242.234	2.390	30	40	BEEB	
CC(C)n1cc(Br)c(C#N)n1	220773381	BMLFJXONKLLQIF-UHFFFAOYSA-N	214.066	2.098	30	40	BEEB	
CCc1ccc(C2=NO[C@@H](C#N)C2)cc1	225625733	JOIZOGKMEFMPIM-LLVKDONJSA-N	200.241	2.266	30	40	BEEB	
N#Cc1cc(F)c(N2CCOCC2)cc1Cl	141341	HGSJAUDOJVLMMP-UHFFFAOYSA-N	240.665	2.187	30	40	BEEB	
C=CCNC(=O)[C@]12CC[C@](C)(C(=O)C1)C2(C)C	2666430	ZBCCTEPTZKHJSJ-KGLIPLIRSA-N	235.327	2.074	30	40	BEEB	
CC(C)NC(=S)N/N=C/[C@@H]1CC=CCC1	5446059	VGGXXGXEAMUKMH-ZDIKFAODSA-N	225.361	2.201	30	40	BEEB	
N#Cc1cccc(/C=C/C(=O)N2CCCC2)c1	32641298	TWTMOGGTDQNDEK-VOTSOKGWSA-N	226.279	2.194	30	40	BEEB	
CC(C)(C)OC(=O)N[C@@H](C=O)CC1CCC1	35855387	LVCAPQKMCGHHCC-SNVBAGLBSA-N	227.304	2.269	30	40	BEEB	in-vitro
C=CCN(CC=C)[C@H](CO)Cc1ccccc1	38874852	GDSPMISVPTWDFR-HNNXBMFYSA-N	231.339	2.264	30	40	BEEB	
CCOc1ccc(C(=O)/C=C/N(C)C)cc1	45918661	CRMJUFYPWLQANL-MDZDMXLPSA-N	219.284	2.343	30	40	BEEB	
CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1C#N	61889078	OYINKCOTAVORFZ-IUCAKERBSA-N	210.277	2.203	30	40	BEEB	
COc1ccccc1[C@H](C)OC[C@@H]1CO1	95096311	XNOGOVWXTOESSL-VHSXEESVSA-N	208.257	2.172	30	40	BEEB	
CC(C)N1Cc2ccccc2C[C@H]1C=O	242701552	WIADGVJDRNNNSS-ZDUSSCGKSA-N	203.285	2.021	30	40	BEEB	
C=CCc1cc(CO)cc(OCC)c1O	409118183	SUBFPGKSDMKRLS-UHFFFAOYSA-N	208.257	2.012	30	40	BEEB	
N#C[C@H](C(=O)C1CC1)c1ccc([N+](=O)[O-])cc1	536953369	LKUCPBWARYUZOW-NSHDSACASA-N	230.223	2.181	30	40	BEEB	
COC(=O)C[N+]1(CC=C(C)C)CCCCC1	1830305	WWHWAODBURXLAT-UHFFFAOYSA-N	226.340	2.126	30	40	BEEB	
CC(=O)O[C@H]1C(=O)C=C[C@@]2(C)CC=CC[C@@H]12	4831112	SWNQSOUAXKWLJP-CYZMBNFOSA-N	220.268	2.030	30	40	BEEB	
C=CCOC(=O)/C=C/c1ccccc1OC	5640684	ZNGOAMXIOLMPAC-CMDGGOBGSA-N	218.252	2.438	30	40	BEEB	
N#C[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	11894247	SVQUEOLKGNUJEQ-MRVPVSSYSA-N	220.659	2.216	30	40	BEEB	
Cc1csc(/C(=N/O)c2csc(C)n2)n1	18203477	CDZGZYLUATTZSQ-XYOKQWHBSA-N	239.325	2.443	30	40	BEEB	
CCOc1ccccc1COC[C@H]1CO1	34592718	WIZIFMQDUQUBGI-NSHDSACASA-N	208.257	2.001	30	40	BEEB	
Cc1cccc(C(=O)c2ccc(C#N)cc2)n1	45028482	KSRPGDSAKYTEQC-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
Cc1ccc([N+](=O)[O-])c2[nH]cc(C#N)c12	69476318	XDNBPEYPQDBCIK-UHFFFAOYSA-N	201.185	2.256	30	40	BEEB	
COCCCOC(=O)C1(C#N)CCCCC1	69696425	QTOUGAYBWNLHEI-UHFFFAOYSA-N	225.288	2.040	30	40	BEEB	
C#CCNC(=O)c1ccc(-c2ccccc2F)o1	71794893	HIMPJDVJYDWUEN-UHFFFAOYSA-N	243.237	2.449	30	40	BEEB	
CC(C)(O)C#Cc1cnc2ccccc2c1	72220784	IVPMDSGKLMYOTC-UHFFFAOYSA-N	211.264	2.357	30	40	BEEB	
C/C(O)=N/S(=O)(=O)c1ccc(C)c(Cl)c1	80298698	KEFPSAVHVGHCGK-UHFFFAOYSA-N	247.703	2.314	30	40	BEEB	
C#CCNC(=O)NC[C@@H](C)Sc1ccccc1	96431331	LXHKUWHFQWWOEV-LLVKDONJSA-N	248.351	2.100	30	40	BEEB	
Cn1c(SCCCC#N)nnc1C1CCC1	97081180	UNSAIIFBBYEOJL-UHFFFAOYSA-N	236.344	2.478	30	40	BEEB	
CCCCCCCCNCCC(=O)OC	101584662	FORLTEPZSIVUJB-UHFFFAOYSA-N	215.337	2.500	30	40	BEEB	
CC(=O)C(=CNc1ccc(F)cc1)C(C)=O	150159	ZNASLBBIJBXCTM-UHFFFAOYSA-N	221.231	2.300	30	40	BEEB	biogenic
Cc1ccc(C(=O)/C=C/N2CCOCC2)cc1	4588425	CHCRGHIBQVQCMO-VOTSOKGWSA-N	231.295	2.024	30	40	BEEB	
CSc1nc2nc[nH]c(Cl)c-2c1C#N	5641018	RQXPGVIRZVIGFD-UHFFFAOYSA-N	224.676	2.156	30	40	BEEB	
Cn1cc(/C=C/C(=O)c2cccc(F)c2)cn1	12895572	BOSWUZQQKNXALK-AATRIKPKSA-N	230.242	2.455	30	40	BEEB	
C=C(C)C(=O)c1ccc(OC)c(OC)c1	71509975	GTARNAHBSREUJF-UHFFFAOYSA-N	206.241	2.463	30	40	BEEB	
CC(C)C[C@H](C=O)NC(=O)OC(C)(C)C	72482012	RQSBRFZHUKLKNO-SECBINFHSA-N	215.293	2.125	30	40	BEEB	
C=CCCCOc1cccnc1C(=O)OC	95439397	XDQXEPONLJLMKW-UHFFFAOYSA-N	221.256	2.213	30	40	BEEB	
CC(C)(C)S(=O)(=O)c1ccccc1/C=N/O	100079265	QVHKDPFFBKNVMM-XYOKQWHBSA-N	241.312	2.067	30	40	BEEB	
CC(C)=Nc1ccccc1[C@H]1COC(=O)C1=N	101400193	ORWIWDXDSPWMIL-SNVBAGLBSA-N	230.267	2.459	30	40	BEEB	
COc1cc(C#N)ccc1N1CCCCC1=O	135074592	PNXSLOMHPJZSEI-UHFFFAOYSA-N	230.267	2.084	30	40	BEEB	
Cc1c(Cl)c(N)c(C#N)c(C)c1C#N	238463237	BXKAVMKOIOTCOH-UHFFFAOYSA-N	205.648	2.282	30	40	BEEB	
CC(=O)[C@](C)(CC#N)[C@@H](CC=O)CCC#N	1612387	XNQDPBBNUAIOFV-NEPJUHHUSA-N	220.272	2.004	30	40	BEEB	
C=CCC1=C([C@@H]2CO2)C(=O)c2ccccc2C1=O	5554710	BZHTZYMZBQZFIZ-LBPRGKRZSA-N	240.258	2.337	30	40	BEEB	
c1ccc2c(c1)CCC/C2=N\OC[C@H]1CO1	5810062	UICICMUEDFNVNQ-CLMBFONXSA-N	217.268	2.142	30	40	BEEB	
CCOC(=O)[C@H](C#N)c1cccc(F)c1F	21989440	QIQFLMIKHCTQET-MRVPVSSYSA-N	225.194	2.135	30	40	BEEB	
C[C@@H](C#N)N1CCN(c2cccc(Cl)c2)CC1	31666646	AIFDHWWBSPWFDH-NSHDSACASA-N	249.745	2.374	30	40	BEEB	
CCCNC(=O)Cn1cc(C#N)c2ccccc21	51319138	BYQNMJDRYOTFHV-UHFFFAOYSA-N	241.294	2.039	30	40	BEEB	
Cc1nn(C)c(C)c1[C@H]1CCCN1CCC#N	71877051	NZHIBVMTNMDZOZ-GFCCVEGCSA-N	232.331	2.088	30	40	BEEB	
FC(F)C(F)(F)COC(F)(F)F	72265699	XLJTWSJIJSUZLQ-UHFFFAOYSA-N	200.053	2.423	30	40	BEEB	
C[C@H](CO)SCCOc1cccc(C#N)c1	76065314	ISUYDWPEDKEHTG-SNVBAGLBSA-N	237.324	2.051	30	40	BEEB	
C[C@@H]1CCCN1C1CCN(C(C)(C)C#N)CC1	195572085	DFCNGWALNZYILR-GFCCVEGCSA-N	235.375	2.237	30	40	BEEB	
CC[C@H](CC#N)OC(=O)c1scnc1C	195577133	IOJCBYRRVOATBF-MRVPVSSYSA-N	224.285	2.301	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)[C@]34O[C@H]4[C@H]12	1857795302	YIQKVCDNUFDAHB-CKMHZVKNSA-N	248.322	2.452	30	40	BEEB	
CC(=O)C(F)(F)C(F)(F)C(F)(F)F	1847522	XJYXROGTQYHLTH-UHFFFAOYSA-N	212.064	2.408	30	40	BEEB	in-vitro
CC[N+](CC)(CC(=O)OC)Cc1ccccc1	5008207	KCVLRPIDJVWDDP-UHFFFAOYSA-N	236.335	2.216	30	40	BEEB	
Cc1ccc2nc(C)c(C(=O)NCC#N)cc2c1	60332183	SDFSAQIDXNYBPJ-UHFFFAOYSA-N	239.278	2.105	30	40	BEEB	
C[C@@H]([C@@H](C)Nc1ncccc1C#N)n1cccn1	72269696	FZMCAOYPQVRYBN-MNOVXSKESA-N	241.298	2.211	30	40	BEEB	
N#Cc1ncccc1N1Cc2ccccc2C1	129980326	VHBBHMXXNXPRPY-UHFFFAOYSA-N	221.263	2.473	30	40	BEEB	
CCOc1ccc([S@](=O)CCCC#N)cc1	195567885	DMHLAGCNMGFXML-MRXNPFEDSA-N	237.324	2.497	30	40	BEEB	
N#CCS(=O)(=O)c1ccccc1C(F)(F)F	199552602	MUYJCFKQVLXKKZ-UHFFFAOYSA-N	249.213	2.003	30	40	BEEB	
N#CC1(c2ccc(C(F)(F)F)cn2)CC(=O)C1	1536078869	IZVORICCGBNADE-UHFFFAOYSA-N	240.184	2.225	30	40	BEEB	
COc1ccccc1-c1nc(C#N)c(N(C)C)o1	540522	VADOUOWZUKJCQU-UHFFFAOYSA-N	243.266	2.288	30	40	BEEB	
C=CCNC(=O)C1(c2ccccc2)CCOCC1	16985132	YYIWZMWGDGXQHU-UHFFFAOYSA-N	245.322	2.037	30	40	BEEB	
O=C1C=CC(=NNc2ccc([N+](=O)[O-])cc2)C=C1	17967494	ISHCVXKNSGUMPL-UHFFFAOYSA-N	243.222	2.058	30	40	BEEB	in-vitro
CC(C)OCCCNC(=O)c1cccc(C#N)c1	28877262	VLHXTNSCCZYINW-UHFFFAOYSA-N	246.310	2.103	30	40	BEEB	
N#CCN1CCc2ccc(Br)cc21	71900671	CZQPIWGPQPARAV-UHFFFAOYSA-N	237.100	2.335	30	40	BEEB	
COc1ccc(C#CC2(O)CCCC2)cc1F	95632224	YPNVPXXCTAAQNW-UHFFFAOYSA-N	234.270	2.491	30	40	BEEB	
C=C[C@H](C)Nc1ccc([N+](=O)[O-])c(C#N)c1	97145091	UGZDNQRRPTYYNB-QMMMGPOBSA-N	217.228	2.453	30	40	BEEB	
C#CCN1CCN([C@@H](C)c2ccsc2)CC1	97378923	ZEWZOCVJWJKTPT-LBPRGKRZSA-N	234.368	2.060	30	40	BEEB	
COc1ccc(/C=C/C(O)=N/c2ncn[nH]2)cc1	38076	ANYSOHSUUJYCEO-QPJJXVBHSA-N	244.254	2.115	30	40	BEEB	
O=C(O)C12C[C@@H]3C[C@@H](CC(S)(C3)C1)C2	301196	WADGEHQFVRJJIQ-JZVMUCMXSA-N	212.314	2.340	30	40	BEEB	
CC1(C)C[C@@]2(CCS1)OC(=O)C[C@H]2C#N	374932	DFNYKTHOROTWIP-GZMMTYOYSA-N	225.313	2.117	30	40	BEEB	
O=[N+]([O-])c1ccc(O)c(/N=C/c2ccccn2)c1	1703619	OXDZBSPFBVPRHP-RIYZIHGNSA-N	243.222	2.446	30	40	BEEB	
OC/C=C/[C@](F)(OC(F)(F)F)C(F)(F)F	16125644	CZEJAYVQMKAUOR-QPHDTYRISA-N	242.090	2.299	30	40	BEEB	
N#Cc1cccnc1NCCc1ccccn1	19422952	QGOCSGHPKDNKIP-UHFFFAOYSA-N	224.267	2.003	30	40	BEEB	
C=CCNC(=O)[C@@H](CC)Oc1ccc(F)cc1	20107073	NHMCYJOAWDMUJE-GFCCVEGCSA-N	237.274	2.285	30	40	BEEB	
CCOC(=O)[C@H](C#N)Cc1cccc(F)c1	38997623	ZFXIUCBNACRZGU-JTQLQIEISA-N	221.231	2.071	30	40	BEEB	in-vitro
CC(C)=CC(=O)Nc1ccc(C#N)cc1	40473495	PQKHTCZTLPAWFT-UHFFFAOYSA-N	200.241	2.463	30	40	BEEB	
CC[C@@H](C)S(=O)(=O)/N=C(\O)C[C@H]1C=CCC1	97107199	DPRAMHIJCYWTTK-ZJUUUORDSA-N	245.344	2.428	30	40	BEEB	
O=C(CC12CC3CC(CC(C3)C1)C2)NO	3866444	JKZCKUGJZBWOQO-UHFFFAOYSA-N	209.289	2.098	30	40	BEEB	in-vitro
C[C@H](NC(=O)c1cccc(C#N)c1)C1CC1	15524982	OZUNXHFENGXMOK-VIFPVBQESA-N	214.268	2.087	30	40	BEEB	
c1cnc2ccc(OC[C@H]3CO3)cc2c1	39304080	XDRGPODCOQHHRG-NSHDSACASA-N	201.225	2.012	30	40	BEEB	
C#Cc1cccc(NC(=O)NC(C)C)c1	41639331	PXQMBFIZHVJZIP-UHFFFAOYSA-N	202.257	2.198	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@H]([C@]2(C)CO2)C1	42332030	VHERDVXRTWPNJS-GWCFXTLKSA-N	241.331	2.422	30	40	BEEB	
CCCCc1nc(CN(C)CC#N)cs1	57924812	QHDOPVARXYEDNY-UHFFFAOYSA-N	223.345	2.441	30	40	BEEB	
CCCCCCC/C=N/NC(N)=S	97973003	ITIOFYWYVKZHCP-DHZHZOJOSA-N	201.339	2.166	30	40	BEEB	
Cc1cccc(C)c1C(=O)/C=C(\O)C(=O)O	100400057	KWUBWJGAXAQKQI-POHAHGRESA-N	220.224	2.013	30	40	BEEB	
C[C@@H](Sc1nnc(O)[nH]1)c1cccc(C#N)c1	194632090	WIMFOYCEOKHFSQ-SSDOTTSWSA-N	246.295	2.235	30	40	BEEB	
COc1ccc(Cn2c(C#N)cc(N)c2C)cc1	225856689	MEQNMZSBHUGBOE-UHFFFAOYSA-N	241.294	2.307	30	40	BEEB	
Cc1cc(N)n2c(nc3ccccc32)c1C#N	156043	GIKOWEFCGJHRIH-UHFFFAOYSA-N	222.251	2.250	30	40	BEEB	
COc1ccc(C)cc1NC(=O)N(C)CCC#N	2172848	YPPHAJGEGRSJHF-UHFFFAOYSA-N	247.298	2.381	30	40	BEEB	
CCC/C(=N\NC(N)=S)c1ccccc1	12403874	XLFMAYGTDUEOFM-JLHYYAGUSA-N	221.329	2.024	30	40	BEEB	
C#CCNC(=O)N(C)[C@@H](C)c1ccc(F)cc1	22390548	AGIZAYAGLHAUPH-JTQLQIEISA-N	234.274	2.161	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)CCc1ccccc1	40357918	RXYHWYXLWVXOEX-AWEZNQCLSA-N	230.311	2.428	30	40	BEEB	
C=C(C)CN1CCC[C@@H]1c1cnn(C)c1	70007020	OPRABFBTTVJBOT-GFCCVEGCSA-N	205.305	2.133	30	40	BEEB	
Cc1cc(NC(C)(C)C)ncc1/C=N/O	72223960	AIGTZBFHYSLJBD-NTUHNPAUSA-N	207.277	2.409	30	40	BEEB	
CCCNc1nc(C)c(C)c(C#N)c1C#N	78550120	SQBITMZZZPVQIE-UHFFFAOYSA-N	214.272	2.264	30	40	BEEB	
C=CCN1CCN(CC2CC2)Cc2cccnc21	96060962	IZILLBMBZRWSTL-UHFFFAOYSA-N	243.354	2.300	30	40	BEEB	
C=CCOc1ccc(CN(C)[C@H](C)CN)cc1	97162645	VQVYZGKSYHFDEC-GFCCVEGCSA-N	234.343	2.030	30	40	BEEB	
C[C@@]12CN(C(=O)OCc3ccccc3)CC[C@@H]1O2	252495667	OVJNUZHSLIGUBG-GXTWGEPZSA-N	247.294	2.186	30	40	BEEB	
Cc1ccccc1N/C(S)=N/CCCO	7526342	QZCFTQUQCYFSOG-UHFFFAOYSA-N	224.329	2.075	30	40	BEEB	
C[C@@H]1OC(NC(C)(C)C)=N/C1=N/C(C)(C)C	13402028	YOELUODDMIPLFW-QMMMGPOBSA-N	225.336	2.346	30	40	BEEB	biogenic
CC[C@@](C)(C#N)NC(=O)Cc1ccc(C)cc1	40358511	OAKMYNZMSVVHRT-AWEZNQCLSA-N	230.311	2.346	30	40	BEEB	
N#C[C@H](C(=O)C1CC1)c1ccccc1F	49671537	MKMPWMYJSPIFAU-JTQLQIEISA-N	203.216	2.412	30	40	BEEB	
N#Cc1nccnc1N1CCc2ccccc21	54379104	FIFCXVXPCCIKGB-UHFFFAOYSA-N	222.251	2.042	30	40	BEEB	
N#Cc1cccc(-c2ncccc2C(=O)O)c1	65347152	KIRZXTAVUYRGSA-UHFFFAOYSA-N	224.219	2.318	30	40	BEEB	
C=C(C)[C@](C)(CC=O)NC(=O)OC(C)(C)C	72481776	GVLWYYDPDKGZID-LBPRGKRZSA-N	227.304	2.435	30	40	BEEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1n1nnc2ccccc21	100950302	WOCIXQSQOSDECI-SVBXSFSUSA-N	242.282	2.233	30	40	BEEB	
CC1=CC(=O)/C(=C\Nc2ccccc2)C(=O)O1	102493847	QSIMTUMHBBKURG-DHZHZOJOSA-N	229.235	2.012	30	40	BEEB	
C=C[C@H](C)OC(=O)c1scnc1CC	187592695	LJOJCNHAGDGXKI-ZETCQYMHSA-N	211.286	2.437	30	40	BEEB	
CCSc1nc(N)c(C#N)c(C(C)C)n1	225892181	GPEKXAXCUGBSQX-UHFFFAOYSA-N	222.317	2.166	30	40	BEEB	
CC(C)(C#N)c1ncc(Br)cn1	307631727	PHHLOVPCCHVFKV-UHFFFAOYSA-N	226.077	2.040	30	40	BEEB	
C=C(C)C(=O)c1ccc(C(=O)OCC)o1	389358084	CDDZHVZJQLHSPT-UHFFFAOYSA-N	208.213	2.215	30	40	BEEB	
Cc1cccc(C(=O)/C=C/[n+]2ccc(N)cc2)c1	5547908	JCWWXEXJYTXKRF-JXMROGBWSA-O	239.298	2.218	30	40	BEEB	
C=CCOc1cccc(CCC(=O)O)c1	72206754	HOEPYWAVLIISBD-UHFFFAOYSA-N	206.241	2.269	30	40	BEEB	biogenic
N#CCOc1cc(Br)ccc1F	95738534	OGRPHPBKVDZUAM-UHFFFAOYSA-N	230.036	2.491	30	40	BEEB	
C=CCC[C@@H](CC)NC[C@@H]1CCC[C@@H]1O	96478696	SSINQUWNROJDAW-XQQFMLRXSA-N	211.349	2.482	30	40	BEEB	
CN(C)[C@@]12CCC[C@H](C1)C1=C(CCCC1=O)O2	100360564	FJFQCTYOTGXAJY-QMTHXVAHSA-N	235.327	2.472	30	40	BEEB	
CC1(C)[C@@H]2CC[C@H](C2)[C@H]1C/C=N/NC(N)=S	102672828	JRBXNCWJGKFUMH-QBNCTTBCSA-N	239.388	2.268	30	40	BEEB	
C=CCNC(=O)c1ccc(OC)c(CC=C)c1	408705267	ATEKKUMKEHUZCL-UHFFFAOYSA-N	231.295	2.340	30	40	BEEB	
CCOC(=O)[C@H]1C(C)=CC(=O)C[C@H]1CC	517446	RWKYZCXJMNVELJ-KOLCDFICSA-N	210.273	2.111	30	40	BEEB	biogenic
C=C(Cl)CC#CC(C)(C)OC(C)=O	5378690	FGSVNNXDKDBVGS-UHFFFAOYSA-N	200.665	2.474	30	40	BEEB	
N#C[C@H]([C@@H](O)c1ccccc1)N1CCCCC1	31760412	VVOLPFYPCCYZQQ-KGLIPLIRSA-N	230.311	2.098	30	40	BEEB	
COc1ccc(-c2ccc(C#N)c(=O)[nH]2)cc1F	31815683	MAXDUPGLRUDUOW-UHFFFAOYSA-N	244.225	2.061	30	40	BEEB	
Cc1cccnc1C(=O)c1ccc(C#N)cc1	45028670	ZEGPAUJDEJGWEG-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
N#CCn1ccc(=O)c2ccc(Cl)cc21	45928458	FQSWAOFUHHJYRN-UHFFFAOYSA-N	218.643	2.178	30	40	BEEB	
C=CCNC(=O)N(CC)CCc1ccccc1	71798631	GWNPVTJSWCAMBZ-UHFFFAOYSA-N	232.327	2.447	30	40	BEEB	
C[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)CO2	91353317	MKNKWFWSGQZKQT-CABZTGNLSA-N	227.304	2.175	30	40	BEEB	in-vitro
CC(C)(C)OC(=O)N1CC[C@@]2(C=O)CCC[C@@H]12	1535644979	HVTHBIZBDGHIFI-ZWNOBZJWSA-N	239.315	2.365	30	40	BEEB	
CC[C@@]1(C)Cc2c(sc(N)c2C#N)CO1	190107	MWAZOYNUQVFXDA-NSHDSACASA-N	222.313	2.443	30	40	BEEB	
CCOC(=O)C[C@@H]1C[C@]2(O[C@H]2C)C1(C)C	4974230	CCKJKTZDPPVNKB-YGOYTEALSA-N	212.289	2.143	30	40	BEEB	
C=C(Cl)COc1ccc(C(=O)O)cc1N	72226456	VZIRNVWEPMKKCQ-UHFFFAOYSA-N	227.647	2.098	30	40	BEEB	
C#C[C@H](C)OC(=O)c1ccc(C(C)=O)cc1	97084249	XHDAKBGLLSHTHA-VIFPVBQESA-N	216.236	2.068	30	40	BEEB	
CCNC(=S)Nc1ccc(CC#N)cc1	7369101	UWISFAKMGGIQAA-UHFFFAOYSA-N	219.313	2.059	30	40	BEEB	
OC1=N/C(=N\c2cccc(O)c2)SC1	12407581	ZSOFCUKMJWLILQ-UHFFFAOYSA-N	208.242	2.083	30	40	BEEB	
O=C1C=C/C(=N\c2ccc(Cl)cc2)O1	16955545	DOABKVLPQKLQAZ-FMIVXFBMSA-N	207.616	2.483	30	40	BEEB	
C#Cc1cc(OC)c(OC)cc1Br	19798875	XTBYRVXNZACGQT-UHFFFAOYSA-N	241.084	2.448	30	40	BEEB	
C=CCNC(=O)[C@@H]1Cc2ccccc2S1	21330405	RLCHRWMQIRAJED-NSHDSACASA-N	219.309	2.006	30	40	BEEB	
C#CCN1CCC[C@H]1c1ccc2c(c1)OCO2	69520258	YBHPOVOHOSULGS-LBPRGKRZSA-N	229.279	2.185	30	40	BEEB	
C[C@@H](O)C#Cc1ccccc1OC(F)(F)F	95633922	WAANHDNFVCBFFW-MRVPVSSYSA-N	230.185	2.318	30	40	BEEB	
C#CCN[C@@H](c1ncccc1C)C(C)C	96424401	LDJRBLHXUNLBCW-GFCCVEGCSA-N	202.301	2.310	30	40	BEEB	
CO/C(O)=C1/N=C(Cl)c2ccccc2C1=O	103713337	RBKRSFBDQIODGW-DHZHZOJOSA-N	237.642	2.242	30	40	BEEB	
N#CCc1cc(Cl)c(F)cc1[N+](=O)[O-]	199554728	JQAYMBMXEMBJOS-UHFFFAOYSA-N	214.583	2.453	30	40	BEEB	
C#CCOc1c(C)cc(C)cc1C(=O)O	225283105	IENNKMWGOCUEBB-UHFFFAOYSA-N	204.225	2.014	30	40	BEEB	
N#Cc1cc(C=O)ccc1OCC1CCOCC1	575423263	LQWSYURLVQGJNP-UHFFFAOYSA-N	245.278	2.176	30	40	BEEB	
N#C[C@H]1C2CCC(CC2)[C@H]1N1CCCC1	1603947	XPSZDEUMYCMSAL-IFWUJCSASA-N	204.317	2.411	30	40	BEEB	
COCCNc1oc(-c2ccccc2)nc1C#N	1792964	IXPGGRNDJHPEHC-UHFFFAOYSA-N	243.266	2.272	30	40	BEEB	
Cc1ccc(-c2nnc(SCC#N)n2C)cc1	5007725	BVVVNLJCUHYTRK-UHFFFAOYSA-N	244.323	2.406	30	40	BEEB	
Clc1ccc(/C=N\c2nnn[nH]2)c(Cl)c1	16955098	KEOITBYEMBFJQV-WCIBSUBMSA-N	242.069	2.257	30	40	BEEB	
COCC[C@H](C)NC(=O)Nc1ccc(C#N)cc1	58265000	YXNVWRUPIYHPGZ-JTQLQIEISA-N	247.298	2.105	30	40	BEEB	
N#Cc1c(Br)cccc1C=O	59736417	ARJDOXNDDNCROH-UHFFFAOYSA-N	210.030	2.133	30	40	BEEB	
CCOC(=O)[C@H](C#N)[C@@H]1C[C@@H]2CC[C@@H]1C2	100332329	XQMXGJZFEYPEDM-GWOFURMSSA-N	207.273	2.125	30	40	BEEB	
CN(CCO)c1cc(C#N)ccc1C(F)(F)F	120345087	OYFCVMCUESBWNJ-UHFFFAOYSA-N	244.216	2.006	30	40	BEEB	
COC(=O)c1sc2c(C#N)cccc2c1N	142201	POMQECNHCVEEKJ-UHFFFAOYSA-N	232.264	2.142	30	40	BEEB	
COc1cc(/C=N/O)cc(Cl)c1OC(C)=O	370831	ZKBGWODODAGYIT-LFYBBSHMSA-N	243.646	2.082	30	40	BEEB	
O=C1C(=O)c2ccccc2C=C1Br	1593831	ZUAIQPLHNIKQPF-UHFFFAOYSA-N	237.052	2.188	30	40	BEEB	
C=CCOC(CN(CC)CC)CN(CC)CC	1604131	YKZRGMMOCCAKDL-UHFFFAOYSA-N	242.407	2.241	30	40	BEEB	
C=CCNC(=O)/C=C/c1ccc(C)cc1	5539621	RFONAKWPQIWNSG-CMDGGOBGSA-N	201.269	2.310	30	40	BEEB	
Cc1ccc(-n2ncc(C#N)c2N)cc1Cl	8550861	CMEYYPFYCWNFNS-UHFFFAOYSA-N	232.674	2.288	30	40	BEEB	
C#CCNC(=O)Cc1cccc2ccccc12	13021608	UTRVKMOJPZQOLI-UHFFFAOYSA-N	223.275	2.132	30	40	BEEB	
C=C(C(=O)O)[C@@H](CCCCCC)C(=O)OC	28567056	UYWRIHKZMXRQPD-SNVBAGLBSA-N	228.288	2.387	30	40	BEEB	biogenic,in-vitro
C#Cc1cc(C#N)c(C(F)(F)F)cc1N	71788957	NJYGHOFVSRBGLX-UHFFFAOYSA-N	210.158	2.141	30	40	BEEB	
CCc1cc(C#N)n(Cc2ccc(C(=O)O)o2)c1	78405023	SGQAGNZRHLZULQ-UHFFFAOYSA-N	244.250	2.262	30	40	BEEB	
CCN(CC#N)Cc1ccc(F)c(C)c1	92398885	KQNVGEWFVTUERV-UHFFFAOYSA-N	206.264	2.480	30	40	BEEB	
O=C(/C=C/c1cccnc1)c1cscn1	95455291	QNZRYYZAAUWFML-ONEGZZNKSA-N	216.265	2.434	30	40	BEEB	
C=C1C(=O)S/C(=N/Cc2ccccc2)N1C	104270975	CAAVAQNIVZWZIA-OUKQBFOZSA-N	232.308	2.262	30	40	BEEB	
FC(F)ON(C(F)F)C(F)(F)F	1504206512	PIOHDDGGKTWMBZ-UHFFFAOYSA-N	201.041	2.185	30	40	BEEB	
C=CCn1c(-c2ccc(N)cc2)n[nH]c1=S	4161709	JQCBOQCPGJTUBH-UHFFFAOYSA-N	232.312	2.376	30	40	BEEB	
C#CCO[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	43830491	IPRABSBORMZJRX-LLVKDONJSA-N	239.315	2.036	30	40	BEEB	
CCOC(=O)[C@H]1O[C@@]1(C)c1ccccc1C	84324648	BPEPZCSHFUUUDI-YPMHNXCESA-N	220.268	2.172	30	40	BEEB	
C=CC1CCN(C(=O)Cc2ccccc2O)CC1	89893932	QAKGJABBNPUKLE-UHFFFAOYSA-N	245.322	2.359	30	40	BEEB	
C=CCN1CC[C@@H]2[C@@H]1CCN2c1cccc(C)n1	107198988	CBAHGPIDRMSOFJ-UONOGXRCSA-N	243.354	2.229	30	40	BEEB	
O=C1CCC/C1=C/NCc1ccccc1	115823054	QEHJHLRTGWIEMM-BENRWUELSA-N	201.269	2.413	30	40	BEEB	
N#CCCN(CCC#N)Cc1ccc(O)cc1	195575932	KPCXUNXORGJKQZ-UHFFFAOYSA-N	229.283	2.022	30	40	BEEB	
N#Cc1ccc(-c2cnc(C=O)s2)cc1	199560003	FWXBLPPBDBNULE-UHFFFAOYSA-N	214.249	2.494	30	40	BEEB	
COc1cc(F)cc(Br)c1C#N	258837553	TZXQEWAKWSBFIV-UHFFFAOYSA-N	230.036	2.468	30	40	BEEB	
C=CCOC(=O)COc1ccc(Cl)cc1	1719110	KSNQLCMEPRHYIG-UHFFFAOYSA-N	226.659	2.448	30	40	BEEB	
N#Cc1c(O)nc2c(c1C(F)(F)F)CCC2	2528720	QFPNKURDNFJADK-UHFFFAOYSA-N	228.173	2.166	30	40	BEEB	in-vitro
CCCOc1ccc(NC(=O)CS)cc1	4270541	QVERZIPZYLLMGP-UHFFFAOYSA-N	225.313	2.344	30	40	BEEB	
Nc1cc[n+](/C=C/C(=O)c2ccc(F)cc2)cc1	5569359	SLKNZGGLUNNHCE-JXMROGBWSA-O	243.261	2.049	30	40	BEEB	
N#C[C@]12CCC[C@H]1C[C@H]1CCCC[C@]1(C#N)N2N	19169422	LPUCJFQBIRHODF-XJFOESAGSA-N	244.342	2.081	30	40	BEEB	
N#CC(Cl)(Br)Br	32192139	RARYQRXQKOVEPM-UHFFFAOYSA-N	233.290	2.192	30	40	BEEB	in-vitro
C=C(Cl)CN1CCC(O[C@H]2CCOC2)CC1	84544138	DEOMORHIRQQSGO-LBPRGKRZSA-N	245.750	2.009	30	40	BEEB	
C/N=C(/N)N(C)Cc1ccc(Cl)c(Cl)c1	95959594	VNGJQDAEJQVRFM-UHFFFAOYSA-N	246.141	2.370	30	40	BEEB	
COC(=O)/C(O)=C/C(=O)c1cc(C)ccc1C	100010690	KILMNONUVSRMOD-GHXNOFRVSA-N	234.251	2.101	30	40	BEEB	
CC1(C)[C@@]2(C(=O)O)CC[C@@]1(C)/C(=N/O)C2	100319170	NSRBNLPONXTVQG-WKRXVSLGSA-N	211.261	2.118	30	40	BEEB	
CN1CCN(/N=C/C2=CC[C@H]3C[C@H]2C3(C)C)CC1	103381736	XGRVFRZJHIQSJG-DWSHKFMRSA-N	247.386	2.212	30	40	BEEB	
C[C@@]1(/[N+]([O-])=C/c2ccccc2O)CCCCC1=O	2267986	VHJNNOBJFUIXFD-MKRLJBPISA-N	247.294	2.223	30	40	BEEB	
Cc1n[nH]c(=S)n1/N=C/c1ccccc1	5603325	TZLIZRNPRQZEQW-YRNVUSSQSA-N	218.285	2.131	30	40	BEEB	
CN(C)CC#C[C@@]1(C)CCCC(C)(C)O1	6668111	RSUHJILXOKLURG-CYBMUJFWSA-N	209.333	2.289	30	40	BEEB	
Cc1cc(C(F)(F)F)n(CCC#N)n1	12394485	ULNXSSWATIGXRM-UHFFFAOYSA-N	203.167	2.124	30	40	BEEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2)nc1	18189797	HYMCGZSZXVKXNM-RIYZIHGNSA-N	242.238	2.436	30	40	BEEB	
Cc1nn(C)cc1C(=O)/C=C/c1cccnc1	48625335	QAROULZBDXQPLE-AATRIKPKSA-N	227.267	2.020	30	40	BEEB	
C#CCN(C)[C@@H](C)c1ccccc1OC	51879581	FLMGALROPFEEKB-NSHDSACASA-N	203.285	2.321	30	40	BEEB	
C=C(C)C(=O)c1cc(OC)ccc1OC	71509976	STAIDXDOYKLXGQ-UHFFFAOYSA-N	206.241	2.463	30	40	BEEB	
N#Cc1c[nH]c2c(Br)cncc12	71864309	YBKAUXNAUJHINL-UHFFFAOYSA-N	222.045	2.197	30	40	BEEB	in-vitro
Cc1nn(C[C@@H]2CCC[C@H](C)C2)c(N)c1C#N	96005618	BFTQXENXJHINCE-GXSJLCMTSA-N	232.331	2.472	30	40	BEEB	
CCCCCCCCOC(=O)[C@@H]1CCC(=O)N1	100031726	SXDPDVGGPOQXTM-NSHDSACASA-N	241.331	2.169	30	40	BEEB	
CCCCCCC[N+]1([O-])CCOCC1	1565879	AJHFINAPHZSCDJ-UHFFFAOYSA-N	201.310	2.302	30	40	BEEB	
O=C1C(Cl)=C(Cl)C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12	5282968	WEGSYDIPZCRXKT-XZBKPIIZSA-N	243.089	2.266	30	40	BEEB	
C#CCN1C(=O)S/C(=C\c2ccc(C)o2)C1=O	12406989	KOANHMWSNHQBBQ-YFHOEESVSA-N	247.275	2.258	30	40	BEEB	
O=C1CCCC(O)=C1[C@@H]1NCCc2ccccc21	20389218	ICRXRMSBNBVACL-OAHLLOKOSA-N	243.306	2.439	30	40	BEEB	
N#C[C@@H](N)c1cc(Br)ccc1F	22165595	DLIDSWSMEQAQSA-MRVPVSSYSA-N	229.052	2.112	30	40	BEEB	
CCSCC(=O)c1ccc(C#N)cc1	37353153	RIHYJARYAVCCMU-UHFFFAOYSA-N	205.282	2.494	30	40	BEEB	
Cc1nnc(SC[C@H](C#N)CCC#N)s1	66239317	MJIPYJIMVYVFJO-QMMMGPOBSA-N	238.341	2.382	30	40	BEEB	
CC[C@H](C#N)NC(=O)c1cc2ccccc2n1C	71186330	QUCLBTQFVKCHAE-LLVKDONJSA-N	241.294	2.210	30	40	BEEB	
C#C[C@@H]1CCCN(C(=O)c2ccccc2)C1	75629678	ZADKNLQLVAXZMY-GFCCVEGCSA-N	213.280	2.172	30	40	BEEB	
Cc1ccc(C(=O)C2(C#N)CCOCC2)cc1	85395913	BQTIUBFOFXQVHL-UHFFFAOYSA-N	229.279	2.498	30	40	BEEB	
CCCC/C(=N\NC(=N)N)c1ccc(F)cc1	4804252	DFCSMZLIPXUWKR-LFIBNONCSA-N	236.294	2.203	30	40	BEEB	
N#Cc1ncoc1NCCc1ccccc1	16737459	QPGGFYYXIGGXJI-UHFFFAOYSA-N	213.240	2.201	30	40	BEEB	
CC1(C)Cc2cccc(OC[C@@H]3CO3)c2O1	22170432	GZBGWGUQAIPVIP-JTQLQIEISA-N	220.268	2.178	30	40	BEEB	
C=CCNC(=O)c1ccc(F)c(F)c1F	28210554	OFRXIRMUEOSMGH-UHFFFAOYSA-N	215.174	2.020	30	40	BEEB	
Cc1ccc(O)c(CN(CCC#N)CCC#N)c1	31648728	XBPZBQLSJZAQML-UHFFFAOYSA-N	243.310	2.330	30	40	BEEB	
N#Cc1c(F)cccc1NC[C@H]1CCCO1	35134926	DEDZYCJULAKUES-SECBINFHSA-N	220.247	2.288	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC[C@@H]([C@]2(C)CO2)C1	42332026	VHERDVXRTWPNJS-MFKMUULPSA-N	241.331	2.422	30	40	BEEB	
Cc1n[nH]c(C)c1/N=C/c1ccccc1O	59490114	IYJZEUZZPWYOPJ-NTUHNPAUSA-N	215.256	2.483	30	40	BEEB	
N#Cc1ccccc1NC(=O)c1ccncc1F	77490136	NCCFYDYFIZUMTP-UHFFFAOYSA-N	241.225	2.345	30	40	BEEB	
C[C@H](CC#N)N1CCC(C2CCOCC2)CC1	104314235	RUPYSIYOSHHHSK-GFCCVEGCSA-N	236.359	2.427	30	40	BEEB	
C=CCCC(CC)(C(=O)OCC)C(=O)OCC	126327394	XDXIOMZXTPCVNL-UHFFFAOYSA-N	242.315	2.475	30	40	BEEB	in-vitro
CC(=O)/C(=C/c1cn(C)c2ccccc12)[N+](=O)[O-]	3098287	SUPRBYVLFHHAJC-QPEQYQDCSA-N	244.250	2.385	30	40	BEEB	
C=CCNC(=O)[C@H]1C[C@@H]1c1ccccc1	5283082	YLBBQIPMAOIHFO-NEPJUHHUSA-N	201.269	2.092	30	40	BEEB	
Cc1noc(NC(=O)c2ccccc2)c1C#N	5724393	XZFXTFBEKIULJK-UHFFFAOYSA-N	227.223	2.107	30	40	BEEB	
CNc1nc(C)cc(C(F)(F)F)c1C#N	20388001	MKBVAXZFMMWPOK-UHFFFAOYSA-N	215.178	2.322	30	40	BEEB	
CC[C@](C)(C#N)NC(=O)c1cccc(C)c1	40358404	VOWWOBPCCRGOCO-CYBMUJFWSA-N	216.284	2.417	30	40	BEEB	
N#Cc1ccc(NCc2cc[nH]n2)c(F)c1	41016014	VGGNDRUVSUEHQY-UHFFFAOYSA-N	216.219	2.033	30	40	BEEB	
CN(C(=O)[C@@H]1C[C@@H]1c1ccco1)C1(C#N)CCC1	49377630	XEOFPFGRTYTNGH-WDEREUQCSA-N	244.294	2.288	30	40	BEEB	
COc1cc(CC#N)cc(Cl)c1OC	70453825	ZRTCGLMIFBEIHA-UHFFFAOYSA-N	211.648	2.423	30	40	BEEB	
C=C1COC(=O)N1c1ccc(OC)cc1	12374416	RSUFNOALUNRHEP-UHFFFAOYSA-N	205.213	2.166	30	40	BEEB	
N/C(COc1ccc(Cl)c(Cl)c1)=N/O	14807978	LOYVQMVWXPXOIO-UHFFFAOYSA-N	235.070	2.119	30	40	BEEB	
CCCCc1[nH]c(=O)c(C#N)c2c1CCC2	17137824	DGOYWBYOQKJDCF-UHFFFAOYSA-N	216.284	2.078	30	40	BEEB	biogenic
CC(=O)/N=C1\CSc2ccccc2N1C	18045462	CPWNGBKMHJSFFE-VAWYXSNFSA-N	220.297	2.174	30	40	BEEB	
C=CCN(CC=C)C(=O)CN(C)c1ccccc1	48290016	TUCGMUCDZYXHLD-UHFFFAOYSA-N	244.338	2.323	30	40	BEEB	
C=C(C)CN1CCC[C@H]1Cn1cc(C)cn1	70039389	KLGXMRROWHFCGT-ZDUSSCGKSA-N	219.332	2.232	30	40	BEEB	
C=CCN(CC=C)CC1CCC(CN)CC1	86478663	OOUQOGNNXCLVBC-UHFFFAOYSA-N	222.376	2.426	30	40	BEEB	
CCOC(=O)[C@H](C#N)/N=N/c1ccccc1	95861458	ZZAUOILIPHYSIL-NJERVBSYSA-N	217.228	2.226	30	40	BEEB	in-vitro
C=C[C@@H](CC)[C@H](NCc1ccccc1)C(=O)O	199555255	JEFDRSDUNKOWSK-STQMWFEESA-N	233.311	2.442	30	40	BEEB	
C=CCSc1nc(C)sc1C(=O)O	218308210	CPVQWRMDBDKXKE-UHFFFAOYSA-N	215.299	2.428	30	40	BEEB	
Cc1ccc(C(=O)O)cc1-n1cccc1C#N	223742126	JKANXCGMFNLPNE-UHFFFAOYSA-N	226.235	2.356	30	40	BEEB	
CCc1c(C=O)cc(C#N)n1Cc1ccco1	225303901	QAAUPBBQZDITPK-UHFFFAOYSA-N	228.251	2.376	30	40	BEEB	
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@]2(C)C=CC1=O	119967	XJHDMGJURBVLLE-KAKFMGRLSA-N	246.306	2.420	30	40	BEEB	in-vitro
Cc1cc(C)c2cc(C#N)c(NCCN)nc2c1	20151100	UMAWAEYVRVSDFI-UHFFFAOYSA-N	240.310	2.094	30	40	BEEB	
C=C(C)CN(CC)C(=O)c1cc(C2CC2)[nH]n1	45055554	PTAVCPIZIXSJFE-UHFFFAOYSA-N	233.315	2.325	30	40	BEEB	
N#Cc1ccc(C(=O)OCc2nccs2)cc1	49015017	GSMRNORTVIQMAC-UHFFFAOYSA-N	244.275	2.372	30	40	BEEB	
CCCN(CC#N)C(=O)[C@H]1CC=CCC1	60541952	SIORCMWSHMPSHS-NSHDSACASA-N	206.289	2.105	30	40	BEEB	
COC(=O)[C@@H]1O[C@@]1(C)c1ccc(C)cc1C	84324133	PSMNVBXMHYMPKY-AAEUAGOBSA-N	220.268	2.090	30	40	BEEB	
CCC(=O)OCC#Cc1cc(F)ccc1C	95632408	BLGQOVUJCNOMFS-UHFFFAOYSA-N	220.243	2.439	30	40	BEEB	
CCOC(=O)/C(C)=N\OCc1ccccc1	96525450	UMFJBUZPULVOCN-RAXLEYEMSA-N	221.256	2.142	30	40	BEEB	
O=C1C=CC=C/C1=C/Nc1ccccc1O	103684211	AAPPQBJWIDZNGZ-KTKRTIGZSA-N	213.236	2.383	30	40	BEEB	
C[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1	13018229	WBRWYHORHWLSBI-NSHDSACASA-N	228.295	2.430	30	40	BEEB	
CC(C)(O)[C@H]1CCCN1Cc1cccc(C#N)c1	89761626	FZRRTWUADJAAEY-CQSZACIVSA-N	244.338	2.294	30	40	BEEB	
CCCCC(=O)Nc1ccn(CCCC#N)n1	95398507	AZDHSYBLDCMQJB-UHFFFAOYSA-N	234.303	2.316	30	40	BEEB	
O=C1CCCC(=O)C1=C1Nc2ccccc2O1	102098690	KGJWPZXRLJOBIT-UHFFFAOYSA-N	229.235	2.025	30	40	BEEB	
CCc1nn(Cc2ccc(F)cc2)c(N)c1C#N	127795399	ZWJWORSYPIOZEH-UHFFFAOYSA-N	244.273	2.087	30	40	BEEB	
C#Cc1cccc(OCC(=O)C(F)(F)F)c1	228975944	UJTHITFGFRVDLC-UHFFFAOYSA-N	228.169	2.178	30	40	BEEB	
COCc1cc(C)c2c(N)c(C#N)sc2n1	81141	FIXUHMCWOOZKFY-UHFFFAOYSA-N	233.296	2.205	30	40	BEEB	
CC(=O)/C=C(/C)Nc1cccc([N+](=O)[O-])c1	4235213	RKODTPIHPRNNHD-VURMDHGXSA-N	220.228	2.500	30	40	BEEB	
CCOC(=O)/C(=C\c1ccc(C#N)cc1)C(C)=O	5723032	QBLGRAAPADHBOW-JYRVWZFOSA-N	243.262	2.094	30	40	BEEB	
C[C@H]1CCCN(CC#CCN2CCC[C@H](C)C2)C1	5742841	JLVLYPRQDMRODM-HOTGVXAUSA-N	248.414	2.454	30	40	BEEB	
CCO/C(O)=N/c1nnc(-c2ccco2)s1	17248389	FYPZMTHZTHBASM-UHFFFAOYSA-N	239.256	2.380	30	40	BEEB	
O/N=C/c1cccc(OCc2ccccn2)c1	20534337	HVCPJBARUCJOAH-OQLLNIDSSA-N	228.251	2.469	30	40	BEEB	
C[C@@H](C#N)CN(C)C(=O)/C=C/c1ccsc1	58290153	AJKFXKUADSOEQU-FSIBCCDJSA-N	234.324	2.379	30	40	BEEB	
C[C@@H](C#N)CNC(=O)c1ccc2cc[nH]c2c1	71887972	MMZHFFYJBBNYLG-VIFPVBQESA-N	227.267	2.057	30	40	BEEB	
Cc1ccc(CCNc2ccc(C#N)cn2)cn1	71902752	KVYJENPVGQQISZ-UHFFFAOYSA-N	238.294	2.311	30	40	BEEB	
CNC(=NCCCc1cccc(Cl)c1)NC	171042346	JACKDYHDWFNWKS-UHFFFAOYSA-N	239.750	2.067	30	40	BEEB	
C=CCCC(=O)NC[C@](C)(O)C1CCCCC1	190524926	DILXFHSOJNFZJF-AWEZNQCLSA-N	239.359	2.400	30	40	BEEB	
N#Cc1c(N)n[nH]c1-c1ccc(Cl)cc1	158462	DWFJNGUSRCQFDM-UHFFFAOYSA-N	218.647	2.184	30	40	BEEB	
CCOC(=O)[C@H]1CC(=O)C=C2CCCC[C@H]21	1615918	LCKRWMLVLALMMD-NEPJUHHUSA-N	222.284	2.255	30	40	BEEB	
N#CCOc1ncnc2sc3c(c12)CCC3	3366475	HMISUOOTDPGYMA-UHFFFAOYSA-N	231.280	2.082	30	40	BEEB	
COC1=CC(=O)[C@@H](C#N)[C@H](c2ccccc2)C1	4266631	BGEZWGNTAILIBK-STQMWFEESA-N	227.263	2.413	30	40	BEEB	biogenic
C=C/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4692172	JJPZHGIYUVFTGG-YHYXMXQVSA-N	236.187	2.087	30	40	BEEB	
C#Cc1cccc(NC(=O)c2cc(C)no2)c1	41637031	LOCLIADHHTVYRP-UHFFFAOYSA-N	226.235	2.217	30	40	BEEB	
CCC[C@H](C#N)NC(=O)COC1CCCCC1	69451323	QTJBMFYHIFWHQR-LLVKDONJSA-N	238.331	2.144	30	40	BEEB	
COc1ccc(OC)c(C#C[C@H](O)C(C)C)c1	95632982	RCHWCYTYYIKAQR-ZDUSSCGKSA-N	234.295	2.072	30	40	BEEB	
Cc1nn(C)cc1/C=C/C(=O)c1ccc(O)cc1	4349828	ABAWOOLKLLGUCV-VMPITWQZSA-N	242.278	2.330	30	40	BEEB	
CCc1nc(N)c(C#N)c(-c2ccncc2)c1C	20266525	WHKFSWODELZPOI-UHFFFAOYSA-N	238.294	2.468	30	40	BEEB	
C#CCNC(=O)c1ccc(-c2ccc(F)cc2)o1	21903345	AARNEDREIVVDIW-UHFFFAOYSA-N	243.237	2.449	30	40	BEEB	
C[C@@]1(O)CC(=O)C=C(c2ccc([N+](=O)[O-])cc2)C1	40174926	IQLBJUQZLFZSEV-ZDUSSCGKSA-N	247.250	2.092	30	40	BEEB	
Cc1cccc(C(=O)c2cccc(C#N)c2)n1	45028481	UBNWHCIQEHEESW-UHFFFAOYSA-N	222.247	2.493	30	40	BEEB	
N#Cc1ccc(-c2ccc(C#N)c(N)n2)cc1	50871195	QMQZQJDNZBQGLI-UHFFFAOYSA-N	220.235	2.074	30	40	BEEB	
C=CCN(CC=C)C(=O)N[C@@H]1CC=CCC1	77641002	KXVKKZGEGUORPA-GFCCVEGCSA-N	220.316	2.479	30	40	BEEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1n1nnc2ccccc21	100950304	WOCIXQSQOSDECI-YORITBEKSA-N	242.282	2.233	30	40	BEEB	
ON=Cc1ccc(N2CCCC2)c(F)c1	409098349	OJMSFLRRZBXNJH-UHFFFAOYSA-N	208.236	2.234	30	40	BEEB	
COc1cc(C)ccc1/C=N/C(C)(C)CO	17750654	YETQYWKBZOGVEI-RIYZIHGNSA-N	221.300	2.193	30	40	BEEB	
O=C1Nc2ccccc2/C1=N/c1ccccc1O	18122340	SOBNMZWOQJHFCQ-UHFFFAOYSA-N	238.246	2.465	30	40	BEEB	
COc1cccc([C@@H]2C[C@H]2C=O)c1OC	75422314	SMKZTFUZGSWGSK-WCBMZHEXSA-N	206.241	2.006	30	40	BEEB	
C=C(C)CN[C@H](c1nnc2n1CCC2)C(C)C	95941296	WCGCXDOCIJMKPA-LBPRGKRZSA-N	234.347	2.087	30	40	BEEB	
C=C(Br)CNC(=O)OC(C)(C)C	122235442	UWZMIGMVDIGODK-UHFFFAOYSA-N	236.109	2.420	30	40	BEEB	
CCCCN(C)/C(=N\CC)NC1CCC1	195537092	KPVSJXGPZHOCEQ-UHFFFAOYSA-N	211.353	2.236	30	40	BEEB	
C=CCNC(=S)Nc1ccc(F)c(F)c1	7571423	VZDBGAFOAWWRSQ-UHFFFAOYSA-N	228.267	2.437	30	40	BEEB	
C=CCNC(=O)Cc1c(C)[nH]c2ccc(F)cc12	24562483	ASCCHEZJRRWRLI-UHFFFAOYSA-N	246.285	2.460	30	40	BEEB	
O/N=C1/CCCc2c1nc(-c1ccccc1)n2O	90741610	FOTAKYZZXWKROI-GDNBJRDFSA-N	243.266	2.302	30	40	BEEB	
C#CCN(CC#CC)C(=O)Nc1ccc(F)cc1	96441336	LATHSXYPNNQRIN-UHFFFAOYSA-N	244.269	2.316	30	40	BEEB	
CCOc1c(N)cc(C#N)n1C1CCCC1	225873547	FDTVSFDNXHDPPD-UHFFFAOYSA-N	219.288	2.456	30	40	BEEB	
C[C@@H](C#N)OC(C(F)(F)F)C(F)(F)F	226011121	NWPLTZOHPYDUFQ-VKHMYHEASA-N	221.100	2.408	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@H](C#N)C(F)(F)C1	238856119	UVXFNHDLZNXSQF-MRVPVSSYSA-N	246.257	2.402	30	40	BEEB	
CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)on1	536955592	XRFMWTVSRPDMLW-UHFFFAOYSA-N	237.108	2.097	30	40	BEEB	
N#Cc1cncc(Oc2cccc(C(=O)O)c2)c1	685937279	GDJFMHYOXDJLKF-UHFFFAOYSA-N	240.218	2.444	30	40	BEEB	
CC(C)(C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1	44351206	LYTJPCZBESMGNO-UHFFFAOYSA-N	233.227	2.083	30	40	BEEB	
C#CCN(C[C@@H]1CCCO1)C1CCCC1	75831406	NPDSALOHAANMKK-ZDUSSCGKSA-N	207.317	2.043	30	40	BEEB	
C=CCNC(=O)N(C)CCc1ccccc1	83861087	STDMWHXTEMVKFP-UHFFFAOYSA-N	218.300	2.057	30	40	BEEB	
COc1ccc([C@@H]2C[C@H]2C=O)c(OC)c1	96530135	DLHYERQLMUTRAK-GZMMTYOYSA-N	206.241	2.006	30	40	BEEB	
C=CC(C)(C)C(=O)NC1CC(F)(F)C1	296554272	CAURCFCCPOZZLN-UHFFFAOYSA-N	203.232	2.113	30	40	BEEB	
Cn1c(CCCOCCC#N)nc2ccccc21	4317688	HSCNIVUZUYJRQM-UHFFFAOYSA-N	243.310	2.436	30	40	BEEB	
O=C[C@]12CC=CC[C@@H]1[C@@H]1CC=CC[C@H]1O2	16991287	XNYGOEGATLFFOX-UMSGYPCISA-N	204.269	2.255	30	40	BEEB	in-vitro
N#CC(C#N)C(=O)c1ccc(Cl)cc1	34514393	JBZXWNWJIIYHGY-UHFFFAOYSA-N	204.616	2.186	30	40	BEEB	
CC[C@@H](OC)C(=O)N[C@H](C)c1ccc(C#N)cc1	49447833	WWOVOFHGBUUZIU-ZWNOBZJWSA-N	246.310	2.160	30	40	BEEB	
N#Cc1ccc(OC2COC2)c(C(F)(F)F)c1	71792029	NKCFCOGVYRPJJU-UHFFFAOYSA-N	243.184	2.355	30	40	BEEB	
CCCCCCCc1n(O)c(C)c(C)[n+]1[O-]	103018290	IHGFZMUTPMSGJD-UHFFFAOYSA-N	226.320	2.489	30	40	BEEB	
O=C1C2=C(C(=O)c3cnccc31)[C@@H]1C=C[C@@H]2CC1	104220702	NCNRQBOCQNWNKQ-RKDXNWHRSA-N	237.258	2.353	30	40	BEEB	
CCS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccc(C)cc1	218459917	OGRCVYPUIIEIEF-AGIUHOORSA-N	249.335	2.035	30	40	BEEB	
CC(=O)C(=NNc1cccc(Cl)c1)C(C)=O	3083183	XTPHPFVQRCZRFU-UHFFFAOYSA-N	238.674	2.286	30	40	BEEB	
N#Cc1c(-c2cccs2)nc(=S)[nH]c1O	10035244	GLDIUGAQMAVELC-UHFFFAOYSA-N	235.293	2.445	30	40	BEEB	
CC[C@@]1(c2ccc(C)cc2)O[C@H]1C(=O)OC	59442535	SAOBWPJSOLJQCY-AAEUAGOBSA-N	220.268	2.172	30	40	BEEB	
N#Cc1cccc(C=O)c1Br	72191328	PHZMJSCJHNIUSL-UHFFFAOYSA-N	210.030	2.133	30	40	BEEB	
N#Cc1ccc(OC[C@@H]2CCOC2)cc1F	83811179	YQWMRMFTQJWNML-SECBINFHSA-N	221.231	2.113	30	40	BEEB	
CCCCCCCCCCNC(=S)NN	100980395	SKSGVAPKSWHJHN-UHFFFAOYSA-N	231.409	2.465	30	40	BEEB	
Nc1cccc2c1-c1ccccc1/C2=N/O	104081799	XRZSNPWPEMEVHA-SQFISAMPSA-N	210.236	2.476	30	40	BEEB	
CC(C)Oc1nn(C)c2cc(C#N)ccc12	225772969	PQDWJZPHRUVESF-UHFFFAOYSA-N	215.256	2.232	30	40	BEEB	
C=CCC[C@H](C)N[C@H]1CC[C@@H](CO)CC1	252586379	PNOZXUVFNKPWKC-RWMBFGLXSA-N	211.349	2.482	30	40	BEEB	
CC1CCN([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1	5614506	ACQHBFJDWYDVTR-OIEOPMSVSA-N	222.332	2.347	30	40	BEEB	
O=C(O)c1ccccc1/C=N\N=C\c1ccco1	16919293	KNUFNKZHRRHAIH-DJJIWSAGSA-N	242.234	2.431	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Nc1ccc(CC)cc1	20314978	XQPLOTAIZSVGIX-LLVKDONJSA-N	232.327	2.352	30	40	BEEB	
CN(C)/N=C/c1cc(Br)ccc1O	41213403	WEQPGAQQFOAACM-IZZDOVSWSA-N	243.104	2.050	30	40	BEEB	
C[C@H]1C[C@H]1C(=O)N(C)Cc1ccc(C#N)cc1	45250366	XXEIUNYPXFXIJL-GXFFZTMASA-N	228.295	2.173	30	40	BEEB	
CCC[C@@]1(C)O[C@]1(CC)C(=O)OCC	86166155	VKLPBAOTRPVPIY-GHMZBOCLSA-N	200.278	2.287	30	40	BEEB	
CC(=NO)c1ccc(Br)cc1O	301054873	NWRUTNXANKUWOG-UHFFFAOYSA-N	230.061	2.353	30	40	BEEB	
C=CCC1=C([C@H]2CO2)C(=O)c2ccccc2C1=O	1587483	BZHTZYMZBQZFIZ-GFCCVEGCSA-N	240.258	2.337	30	40	BEEB	
Cc1cc2c(cc1C)C1=C(CCC2)C(=O)C(=O)O1	1594163	LFHOIFAKXWBVBN-UHFFFAOYSA-N	242.274	2.477	30	40	BEEB	
COP(=O)(Cc1occc1C#N)OC	2272697	ZDNRUZHBGQESKY-UHFFFAOYSA-N	215.145	2.137	30	40	BEEB	
O/N=C/c1c(F)c(F)c(F)c(F)c1F	4801780	BLPMMKRVLZHPJP-HSIUAXRUSA-N	211.089	2.190	30	40	BEEB	in-vitro
Cc1cccc(-n2c(C)nnc2SCC#N)c1	5359520	QYROEDPLBBYEQF-UHFFFAOYSA-N	244.323	2.500	30	40	BEEB	
Cc1c(C#N)c(SCC#N)nc2c1CCC2	12537472	RGJXTGZSXLLFRO-UHFFFAOYSA-N	229.308	2.366	30	40	BEEB	
CCc1ccc(C(=O)N(CC#N)C2CC2)cc1	58330999	DIZWNIIWCMMJSI-UHFFFAOYSA-N	228.295	2.377	30	40	BEEB	
Cc1cccc(C(=O)C2(C#N)CCOCC2)c1	85395915	SQLBDEPZAZJKNK-UHFFFAOYSA-N	229.279	2.498	30	40	BEEB	
C=CCNC1CCN(C(=O)CC(C)(C)C)CC1	97103765	GWMMMICKOVQRIK-UHFFFAOYSA-N	238.375	2.189	30	40	BEEB	
C=CCCC(=O)NC[C@@](C)(O)C1CCCCC1	190524907	DILXFHSOJNFZJF-CQSZACIVSA-N	239.359	2.400	30	40	BEEB	
CCOc1ccc(C(=O)OCC#N)cc1OCC	2634840	IOHAMWWCBPIHCY-UHFFFAOYSA-N	249.266	2.164	30	40	BEEB	
CCCCNC1=CC(=O)c2ccccc2C1=O	4771931	MKWZCIOGPKWHOQ-UHFFFAOYSA-N	229.279	2.339	30	40	BEEB	
C=CCN/C(S)=N/N=C\c1cccs1	5453701	CMWOFFHAOZAYOD-XFFZJAGNSA-N	225.342	2.143	30	40	BEEB	
N/N=C1\c2ccccc2-c2ccc([N+](=O)[O-])cc21	17420349	IEIPVKJARKDKBZ-FYWRMAATSA-N	239.234	2.286	30	40	BEEB	
CN(CCC#N)Cc1cc(C#N)ccc1F	19833423	QDSUORIDXCQTSP-UHFFFAOYSA-N	217.247	2.043	30	40	BEEB	
CC1=CC(=O)C=C/C1=N/OC(=O)c1ccccc1	33297557	GDBJTNKPXIWUIG-SQFISAMPSA-N	241.246	2.285	30	40	BEEB	
C=CCN(Cc1cccc(C#N)c1)C(=O)NCC	49477375	VQKPHPSJQMZMGE-UHFFFAOYSA-N	243.310	2.276	30	40	BEEB	
N#CC(=O)c1cccc(OC(F)(F)F)c1	100174195	DHCKMFJADUJMCT-UHFFFAOYSA-N	215.130	2.291	30	40	BEEB	
CN1CCC(=O)/C(=C/c2ccc(F)cc2)C1	169974883	KMGBTYXTGKCJOB-DHZHZOJOSA-N	219.259	2.114	30	40	BEEB	
CC(C)Cn1nc(C(F)(F)F)c(C#N)c1N	225834293	VMSQVIAPTCKQOX-UHFFFAOYSA-N	232.209	2.012	30	40	BEEB	
C=CCn1c(N)c(C#N)c2nc3ccccc3nc21	90127	IXBIWILGPDJHFQ-UHFFFAOYSA-N	249.277	2.224	30	40	BEEB	
Cc1c(N)cc[n+](CC(=O)c2ccccc2)c1C	1954932	QHCWAWJTZYXXPU-UHFFFAOYSA-O	241.314	2.056	30	40	BEEB	
CC(=O)Nc1cccc(C#CN2CCCC2)c1	3880955	PQNYPOJVTGMCIQ-UHFFFAOYSA-N	228.295	2.050	30	40	BEEB	
C/C(=N/N=C(\N)S)c1ccc(Cl)cc1	5179047	SIGLNNLOFZKOCC-SDQBBNPISA-N	227.720	2.309	30	40	BEEB	
C=CCc1cc(OC)c(OC)c(OC)c1OC	14764651	HRAXJWRHSUTMCS-UHFFFAOYSA-N	238.283	2.450	30	40	BEEB	endogenous,in-man
CCOC(=O)[C@H]1O[C@@]1(CC)c1ccccc1	32137489	FPLHOCCHNRXFEZ-YPMHNXCESA-N	220.268	2.254	30	40	BEEB	
Cc1ccc(S(=O)(=O)OC(F)(F)F)cc1	34070877	NHBKFPDJMAEDOS-UHFFFAOYSA-N	240.202	2.220	30	40	BEEB	
Cc1c(-c2ccccc2)nc(NN)c(C#N)c1C#N	35327182	JXDWKYFZOFBHKN-UHFFFAOYSA-N	249.277	2.086	30	40	BEEB	
N#Cc1cc(C=O)ccc1N1CCCCC1	63110842	HJWIHIPVFJVJBS-UHFFFAOYSA-N	214.268	2.361	30	40	BEEB	in-vitro
CNc1oc(-c2cccc(OC)c2)nc1C#N	96346075	IXNQDAMPDCKCFK-UHFFFAOYSA-N	229.239	2.264	30	40	BEEB	
C=CCNC(=O)Nc1ccc(C)c(C(=O)OC)c1	96446060	MWMOKLCCWDYNIA-UHFFFAOYSA-N	248.282	2.089	30	40	BEEB	
CCCN1C(=O)/C(=N\O)c2c(C)ccc(C)c21	102432991	HYRDTAOFCDKWBT-KAMYIIQDSA-N	232.283	2.238	30	40	BEEB	
C[C@@H](C#N)OCC(F)(F)[C@H](F)C(F)(F)F	1083811120	YLMPLZJTTZDVPU-WHFBIAKZSA-N	235.127	2.451	30	40	BEEB	
N#CCC(=O)Nc1ccc(F)c(Cl)c1	167773	KRDXNYGEOLWCLC-UHFFFAOYSA-N	212.611	2.331	30	40	BEEB	in-vitro
CC1(C[C@H]2[C@H](CC#N)C2(C)C)OCCO1	4863003	GZLMNNOSVJLTCB-UWVGGRQHSA-N	209.289	2.325	30	40	BEEB	
N#CCCSc1nnc(-c2ccco2)o1	5814028	RHHRKVOJBRPVSV-UHFFFAOYSA-N	221.241	2.335	30	40	BEEB	
COC(=O)[C@@H]1O[C@]12C[C@@H](C)CC[C@@H]2C(C)C	84324345	RYYBZZQMUCEJDU-NOHGZBONSA-N	226.316	2.389	30	40	BEEB	
CC1(C)SC(=O)C([N+]#N)=C(O)S1	408720425	OHCMZCXYNXBJTK-UHFFFAOYSA-O	203.268	2.309	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](C)n1cccn1	620312701	IFNWTHRDDAWGMT-UPJWGTAASA-N	245.326	2.154	30	40	BEEB	
Cc1cc(N/N=C/C(=O)O)c2ccccc2n1	2237234	DHUYCSWODASARO-NTUHNPAUSA-N	229.239	2.026	30	40	BEEB	
CN1CCC[C@H](C(=O)[C@@H](C#N)c2ccccc2)C1	4355866	CGUOZPJVGCSZKU-KBPBESRZSA-N	242.322	2.205	30	40	BEEB	
CC1(C)[C@@H](C/C=N/NC(N)=S)[C@H]2CC[C@@H]1C2	13865281	JRBXNCWJGKFUMH-XXSXKJDKSA-N	239.388	2.268	30	40	BEEB	
CC1=C/C(=N\OC(=O)c2ccccc2)C=CC1=O	16779827	GYLFTMBMDCAUSI-QINSGFPZSA-N	241.246	2.285	30	40	BEEB	
N#Cc1cccc(C(=O)OCc2ccccn2)c1	23029216	YBIPWDCZYWFQQM-UHFFFAOYSA-N	238.246	2.310	30	40	BEEB	
C#C[C@@H](Cc1ccccc1)NC(=O)/C=C/C=C/C	38338068	UQEGHLSPMMNCLD-NTCAFMCYSA-N	239.318	2.479	30	40	BEEB	
Cc1ccc(N2CC(=O)[C@H](C#N)C2)cc1Cl	72206686	NPZZDSPTTJZNTD-SECBINFHSA-N	234.686	2.177	30	40	BEEB	
C=CCN/C(=N/CC)N[C@H](C)c1ccc(C)o1	89914187	FJHHVSHCNBKTOV-LLVKDONJSA-N	235.331	2.390	30	40	BEEB	
C=CCNC(=O)c1cc(F)cc2cccnc12	95453225	IQECROHQFHUWGL-UHFFFAOYSA-N	230.242	2.290	30	40	BEEB	
CC1=NN/C(=C2\Sc3ccccc3C2=O)O1	95947272	HKQVCJKLOZQRKY-ZHACJKMWSA-N	232.264	2.097	30	40	BEEB	
O=C(NCC[C@H]1CC[C@H]2O[C@@H]2C1)c1ccccc1	100969577	JOWQMJSZCXFJIP-MRVWCRGKSA-N	245.322	2.374	30	40	BEEB	
COc1ccc(C=C(C(C)=O)C(C)=O)cc1	14895	ANEDNAUPNRTQKL-UHFFFAOYSA-N	218.252	2.257	30	40	BEEB	
C[C@@H]1CN(Cc2cc(C#N)ccc2F)C[C@@H](C)O1	19509486	OZBCDDASPPFWHK-GHMZBOCLSA-N	248.301	2.307	30	40	BEEB	
CN(CCOc1ccc(C#N)cc1)CC1CC1	37903022	HDIPSJHDAHCRNC-UHFFFAOYSA-N	230.311	2.279	30	40	BEEB	
C=CCNC(=O)c1cccnc1SC(F)F	40463064	CVYKDPMQXSVENJ-UHFFFAOYSA-N	244.266	2.312	30	40	BEEB	
O=C(O)/C=C\C(=O)c1cccc(Cl)c1	95727037	CAGNWJGEYYHSDK-PLNGDYQASA-N	210.616	2.164	30	40	BEEB	
CC1(C)C/C(=N/O)C(=O)c2ccccc21	104069102	NQDCSVGSYDMALW-RAXLEYEMSA-N	203.241	2.381	30	40	BEEB	
CC(C)COc1ccccc1/C=N\n1cnnc1	169884703	SXFSFMDJMVRSPH-APSNUPSMSA-N	244.298	2.195	30	40	BEEB	
CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1ccc(C)cc1	218459842	OGRCVYPUIIEIEF-FRRDWIJNSA-N	249.335	2.035	30	40	BEEB	
O=[N+]([O-])c1ccc(NN=Cc2ccccn2)cc1	254839777	JXFHYUCJPGWCFI-UHFFFAOYSA-N	242.238	2.436	30	40	BEEB	
COc1ccc(CC2=CC(=O)C(=O)C=C2C)cc1	1560384	QWVKDUWAFWNYDT-UHFFFAOYSA-N	242.274	2.262	30	40	BEEB	
C=C[C@H]1ON(C)CCc2cc(OC)c(OC)cc21	1856542	NVFXKVZYPUYBLQ-GFCCVEGCSA-N	249.310	2.350	30	40	BEEB	
C[C@H](C(=O)c1ccco1)/[N+]([O-])=C/c1ccccc1	2220545	SILDCUSTCJOOHV-MKVLZVNKSA-N	243.262	2.480	30	40	BEEB	
CC[C@H]1CN(Cc2ccccc2C#N)CCO1	35216063	DOJKLLMQYSHFIP-AWEZNQCLSA-N	230.311	2.169	30	40	BEEB	
C=C(C)CN(CC)Cc1nc(CC)no1	65564557	FSUCDRQKRUBWLB-UHFFFAOYSA-N	209.293	2.030	30	40	BEEB	
C#C[C@H](C)OC(=O)c1ccc(Br)o1	98015903	VANRWMYTCQFPFI-LURJTMIESA-N	243.056	2.221	30	40	BEEB	
Cc1cc(C)n([C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)n1	100971192	UBBHQENLOXDIAJ-UHCQVCJISA-N	219.288	2.301	30	40	BEEB	
CCc1ccc(C2=NO[C@H](C#N)C2)cc1	225625764	JOIZOGKMEFMPIM-NSHDSACASA-N	200.241	2.266	30	40	BEEB	
C=CC[C@H](CC)NC(=O)N[C@H]1CCSC1	253427179	WWJXEMDDZSVSFJ-UWVGGRQHSA-N	228.361	2.146	30	40	BEEB	
ON=Cc1cc(F)ccc1Br	256080815	SOXOEIXMKVKWQH-UHFFFAOYSA-N	218.025	2.396	30	40	BEEB	
O=[N+]([O-])c1cccnc1N/N=C/c1ccsc1	409105099	GHUWNTCIUJNOSN-WUXMJOGZSA-N	248.267	2.497	30	40	BEEB	
CC(C)(C)c1cc(C#N)c(O)c(C#N)c1	1387085	ACFOBCICVBCDPM-UHFFFAOYSA-N	200.241	2.433	30	40	BEEB	
CSC(=S)N/N=C(\C)c1cccc(C)n1	6491320	FBWSJSWNFLLJJB-XYOKQWHBSA-N	239.369	2.352	30	40	BEEB	
C/C(=C\C(=O)C(F)(F)F)NCc1ccco1	13107101	OBAJKUACAMXKJC-FNORWQNLSA-N	233.189	2.404	30	40	BEEB	
COc1ccccc1[C@H](C#N)C(=O)C1CC1	34975683	BYOAWGXTADKWHX-NSHDSACASA-N	215.252	2.281	30	40	BEEB	
CN(CC1CCCCC1)C(=O)CSCC#N	40091034	UEKBUZLWDJBIEB-UHFFFAOYSA-N	240.372	2.282	30	40	BEEB	
CCN(C[C@@H](C)C#N)C(=O)C1CCCC1	42296100	JNPKVXHXSGXDEL-JTQLQIEISA-N	208.305	2.185	30	40	BEEB	
C/N=C(\NC)N[C@@H](C)c1cccc(OC(C)C)c1	58245856	JFYJHPBJGCGWCB-NSHDSACASA-N	249.358	2.330	30	40	BEEB	
C[C@H](NCCCCC#N)[C@H](C)n1cccn1	69972427	DLYGMRPNBXQQPH-RYUDHWBXSA-N	220.320	2.116	30	40	BEEB	
C=CCN/C(=N/C1CC1)NCc1cccs1	84638128	ZQCDCMZOKQHWNL-UHFFFAOYSA-N	235.356	2.132	30	40	BEEB	
COC(=O)[C@]1(C)O[C@@]1(C)c1ccccc1C	85657961	URWWIZGZESGJFM-STQMWFEESA-N	220.268	2.172	30	40	BEEB	
N#CCc1ccccc1Cn1ccccc1=N	110209884	WESPHODAZVZGJW-UHFFFAOYSA-N	223.279	2.082	30	40	BEEB	
C#CC12CC(NC(=O)OC(C)(C)C)(C1)C2	238122419	SNZAXLBUSHTWHY-UHFFFAOYSA-N	207.273	2.067	30	40	BEEB	
C#C[C@@H]1CN(C(=O)OC(C)(C)C)CC12CC2	606301469	DLIOJQOHWKBCAM-SNVBAGLBSA-N	221.300	2.267	30	40	BEEB	
CCOC(=O)[C@H](C#N)c1ccc(F)c(F)c1	1776010855	SSEJZFYXMJJRFY-MRVPVSSYSA-N	225.194	2.135	30	40	BEEB	
Cc1ccc2c(c1)[C@@]1(C)O[C@H](C=CC1=O)O2	1584596	IZUJPRIAZVAYNB-CHWSQXEVSA-N	216.236	2.084	30	40	BEEB	
CCOC(=O)[C@@H]1CC(=O)C=C2CCCC[C@H]21	1615919	LCKRWMLVLALMMD-VXGBXAGGSA-N	222.284	2.255	30	40	BEEB	
Cc1ccccc1C1(C#N)CCN(C)CC1	4137039	CJYBISCLFCOPBU-UHFFFAOYSA-N	214.312	2.482	30	40	BEEB	
N#CCSc1nc2c(cc1C#N)CCCC2	4561750	FGOVHIMKKYYZDE-UHFFFAOYSA-N	229.308	2.448	30	40	BEEB	
N#Cc1c(O)nc(S)nc1-c1cccc(F)c1	16973310	FLPRABDVIVWYFK-UHFFFAOYSA-N	247.254	2.149	30	40	BEEB	
N#Cc1nc(Br)sc1Cl	38478265	LXXQTAQGOANSLV-UHFFFAOYSA-N	223.482	2.431	30	40	BEEB	
COC(=O)[C@@H](Oc1ccccc1C#N)C(C)C	65592139	ZUBQYDWLVDHTBF-LBPRGKRZSA-N	233.267	2.135	30	40	BEEB	
C[C@H](O)C#CCN1C[C@]2(C)C[C@H]1CC(C)(C)C2	526008	SNUQBXRXMIXVHA-GZBFAFLISA-N	235.371	2.271	30	40	BEEB	biogenic
CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	5534591	BJPSSVHNEGMBDQ-DJBIQUGXSA-N	246.306	2.420	30	40	BEEB	biogenic
CCCC/N=C(/S)SCCC(=O)O	5782100	GSZYEBYJVHALQM-UHFFFAOYSA-N	221.347	2.280	30	40	BEEB	
CCN1C=C2C(=O)CC(C)(C)CC2=NCC1	20674254	WNPQEDHTRRYYNR-UHFFFAOYSA-N	220.316	2.036	30	40	BEEB	
C[C@H]1CCCN1C(=O)c1ccc(C#N)cc1	37912112	WQLYWVPELXZACZ-JTQLQIEISA-N	214.268	2.183	30	40	BEEB	
C=C(C)CN(CC)C(=O)Cc1c(C)noc1C	40487836	UVWQNSOETHJZKG-UHFFFAOYSA-N	236.315	2.259	30	40	BEEB	
C[C@@H](C#N)CN(C)C(=O)C=C1CCCCC1	65880488	MKOJLCIXNDYMHU-NSHDSACASA-N	220.316	2.495	30	40	BEEB	
C#CCNC(=O)[C@H]1C[C@H]1c1ccccc1Cl	83812614	MUECRYVEIBVEJW-QWRGUYRKSA-N	233.698	2.193	30	40	BEEB	
CCO[C@H]1C[C@H](N(C)CCC#N)C1(C)C	84800711	FZHNXAAUUOWXDR-QWRGUYRKSA-N	210.321	2.035	30	40	BEEB	
N#Cc1ccc(O)cc1OC(F)(F)F	96028841	LTYQPBYLDOCYGV-UHFFFAOYSA-N	203.119	2.162	30	40	BEEB	in-vitro
C=CCC[C@@H](O)CN[C@H]1CCCC[C@@H]1C	97096365	UCHFAPPOLLSUKR-XQQFMLRXSA-N	211.349	2.482	30	40	BEEB	
CC#CCOc1cccc(NC(=O)C2CC2)c1	97144591	GPHAHHOZDBFUOM-UHFFFAOYSA-N	229.279	2.437	30	40	BEEB	
C[C@]1(CC(=O)O)[C@H]2CC[C@@]1(C)/C(=N/O)C2	109561040	LHDRQQPBWHWFTJ-VMUYEDODSA-N	211.261	2.118	30	40	BEEB	
CCc1c(C=O)cc(C#N)n1-c1cc(C)ccn1	225304375	GUHUTBOBXYEBMG-UHFFFAOYSA-N	239.278	2.427	30	40	BEEB	
COc1c(N)cc(C#N)n1Cc1ccc(C)cc1	225873143	UJSNGCMPWRUMLB-UHFFFAOYSA-N	241.294	2.307	30	40	BEEB	
CCOC(=O)/C(=C/c1cccc(C#N)c1)C(C)=O	1624758	REJMGENXLYEPRA-MDWZMJQESA-N	243.262	2.094	30	40	BEEB	
COc1cc(C#N)cc(Cl)c1OC(C)=O	2619063	HROKRSOMNQYVBO-UHFFFAOYSA-N	225.631	2.146	30	40	BEEB	in-vitro
C=CCc1ccccc1O[C@H]1CCNC1	14632158	GFHIHIZIVDXLJD-LBPRGKRZSA-N	203.285	2.156	30	40	BEEB	in-vitro
N#C[C@]12CCC[C@H]1C[C@H]1CCCC[C@@]1(C#N)N2N	19169420	LPUCJFQBIRHODF-ZOBORPQBSA-N	244.342	2.081	30	40	BEEB	
N/C(=N\O)c1ccc(COc2ccccc2)cc1	19441748	FSVJLTFSROLFMO-UHFFFAOYSA-N	242.278	2.360	30	40	BEEB	in-vitro
Cc1c([C@@H](C)N)cnn1-c1ccc(C#N)cc1	37065013	VBPOLTCBZHSYAU-SECBINFHSA-N	226.283	2.072	30	40	BEEB	in-vitro
C=CCNC(=O)c1sc(C(C)C)nc1C	40523287	WJWXDJPKRFDOMF-UHFFFAOYSA-N	224.329	2.491	30	40	BEEB	
C=CCNC(=O)Cc1ccccc1Cl	47871372	WOSBHXMXPBRMCS-UHFFFAOYSA-N	209.676	2.185	30	40	BEEB	
N#Cc1ccc(Oc2ccccc2C(=O)O)nc1	48802474	NLGNKCWZJGMMIY-UHFFFAOYSA-N	240.218	2.444	30	40	BEEB	
C#C[C@H](O)c1cccc(Br)c1	83052883	VLPLERWMKJHACA-VIFPVBQESA-N	211.058	2.116	30	40	BEEB	
N#Cc1sc(N)nc1NC1CCCCC1	84497078	WGTAFEUGXHREIR-UHFFFAOYSA-N	222.317	2.342	30	40	BEEB	
ON=Cc1ccc(Br)cc1	242687483	UIIZGAXKZZRCBN-UHFFFAOYSA-N	200.035	2.257	30	40	BEEB	
CCC(C)(C)NC(=O)CNc1cccc(C#N)c1	25603481	PSAYBLBYGHGHTF-UHFFFAOYSA-N	245.326	2.275	30	40	BEEB	
COc1cc(C(=O)N(C)[C@@H](C)CC#N)ccc1C	63094131	SSHHFNHYKUMMLW-NSHDSACASA-N	246.310	2.378	30	40	BEEB	
C#CCN1CCC(C(=O)c2ccccc2)CC1	69463404	QIEAGXUXFHWVOK-UHFFFAOYSA-N	227.307	2.215	30	40	BEEB	
COC(=O)c1cccc(C#C[Si](C)(C)C)n1	170024399	XPCRJXOQIQYQDK-UHFFFAOYSA-N	233.343	2.097	30	40	BEEB	
CCc1c(C=O)cc(C#N)n1-c1nccs1	225304029	YHDGGPBAOUSSGE-UHFFFAOYSA-N	231.280	2.180	30	40	BEEB	
C=CCc1cc(C=O)ccc1OCC(=O)OCC	408857662	VPOQCVJWRMQTKK-UHFFFAOYSA-N	248.278	2.170	30	40	BEEB	
CN(C)c1cc(N(C)C)c2cc(C#N)ccc2n1	1573328	CCMJOZRHCZHYNL-UHFFFAOYSA-N	240.310	2.238	30	40	BEEB	
C=CCNC(=S)N1CCc2ccccc21	5559591	LNOOKYPUOUAZOV-UHFFFAOYSA-N	218.325	2.110	30	40	BEEB	
NC(=S)N/N=C/C12CC3CC(CC(C3)C1)C2	5566577	WZZCIXIXWOZLHW-VGOFMYFVSA-N	237.372	2.022	30	40	BEEB	
COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(C)=O	8240559	GXEXGWJEHNFOMV-YBKUGDOISA-N	249.266	2.133	30	40	BEEB	
CCCC/C(=N\O)c1ccc(O)cc1O	16637468	VDDHHTWHIBVXLE-ZRDIBKRKSA-N	209.245	2.466	30	40	BEEB	
Cc1ccc(/C(=N\NC(N)=S)C2CC2)c(C)c1	17328672	FLRTZUDFGKULQN-QINSGFPZSA-N	247.367	2.251	30	40	BEEB	
C=CCNC(=O)Cc1c[nH]c2ccccc12	23175192	DOQPOVMCDMDYNZ-UHFFFAOYSA-N	214.268	2.013	30	40	BEEB	
CC(C)=NNc1cc2c(cc1[N+](=O)[O-])OCO2	40538112	FMWGDPVBCOCYQN-UHFFFAOYSA-N	237.215	2.131	30	40	BEEB	
N#Cc1c(-c2cccc([N+](=O)[O-])c2)ccnc1O	41284602	BTTRPGBXOGATBG-UHFFFAOYSA-N	241.206	2.234	30	40	BEEB	
COc1ncccc1C(=O)c1ccc(C#N)cc1	43210656	WPGALOZDZOJUSH-UHFFFAOYSA-N	238.246	2.193	30	40	BEEB	
CCCN1C(=O)/C(=N/O)c2c(C)ccc(C)c21	46085252	HYRDTAOFCDKWBT-SDNWHVSQSA-N	232.283	2.238	30	40	BEEB	
N#Cc1ccc(NC(=O)c2ccsc2)nc1	51953045	QGOJICAZHZYVLF-UHFFFAOYSA-N	229.264	2.267	30	40	BEEB	
Cc1cccc(Nc2nccnc2C#N)c1	54379127	ZEVIZMHJHUAMQE-UHFFFAOYSA-N	210.240	2.400	30	40	BEEB	
CC[C@H](C)S(=O)(=O)/N=C(\O)C1CC=CC1	97107196	WLFNQRUUJMUCEB-QMMMGPOBSA-N	231.317	2.037	30	40	BEEB	
C=CCNC(=O)COc1ccc2c(c1)CCCC2	133702579	VRGAXHHGCAKKOQ-UHFFFAOYSA-N	245.322	2.246	30	40	BEEB	
CC(C)(Cl)[C@H](CC#N)CC1OCCO1	507788	IJPDQUYLSRNNEB-MRVPVSSYSA-N	217.696	2.297	30	40	BEEB	
C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)C=CC(=O)[C@H](C)[C@H]21	4984510	QKFUYQHESIDKSK-FBURBDLBSA-N	248.322	2.355	30	40	BEEB	
C=CCCC(=O)NCCc1ccsc1	49343488	NQOBOHYDLCBGJE-UHFFFAOYSA-N	209.314	2.373	30	40	BEEB	
CCOC(=O)[C@H]1O[C@@]1(C)C1CCCCC1	84324486	AZCAISVTMQYRRD-PWSUYJOCSA-N	212.289	2.287	30	40	BEEB	
N#Cc1cccn1-c1cccc([N+](=O)[O-])c1	223738623	XDVDGXMVYHTRBD-UHFFFAOYSA-N	213.196	2.257	30	40	BEEB	
CN(C)c1ccc(-n2cccc2)cc1C#N	226279968	FKULAHPGRAPRMP-UHFFFAOYSA-N	211.268	2.415	30	40	BEEB	
C=CCSCC(=O)N1CCc2ccccc21	3257797	SZISSZHLBLIHPL-UHFFFAOYSA-N	233.336	2.495	30	40	BEEB	
O=C1C=C/C(=N/c2ccc(F)cc2F)O1	17325279	VZQJKEMYKAYHBL-LCYFTJDESA-N	209.151	2.108	30	40	BEEB	
CC(C)c1ccc(/C(=N\N=C(N)N)C2CC2)cc1	17328278	UNJATMVAKPAVOV-GHRIWEEISA-N	244.342	2.198	30	40	BEEB	
Cc1nc(C(=O)N[C@H](C)C(C)C)ccc1C#N	32816021	XXLWRYLXEDLMDE-SECBINFHSA-N	231.299	2.036	30	40	BEEB	
C=C(C)CN(CC)C(=O)c1cc(C)on1	42034482	CYOZPFPRJKPACP-UHFFFAOYSA-N	208.261	2.021	30	40	BEEB	
C=CCc1ccc(O[C@@H]2CCNC2)c(OC)c1	42775565	UDJOBRMFPIDEHE-GFCCVEGCSA-N	233.311	2.164	30	40	BEEB	
C=C(Cl)CN(CC)C[C@H]1CCOC1	52072308	ZYLIYHABYVZALL-SNVBAGLBSA-N	203.713	2.097	30	40	BEEB	
C/N=C(/N)NCc1ccc(-c2ccccc2F)o1	58326641	TWJSJYFGJVXFPC-UHFFFAOYSA-N	247.273	2.120	30	40	BEEB	
N#CC1(c2cc(Br)ccn2)CC1	91302208	MDMVBPTVKDMKFG-UHFFFAOYSA-N	223.073	2.399	30	40	BEEB	
C=C[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C	140525148	RYOAUCXCMVLSET-SECBINFHSA-N	225.288	2.141	30	40	BEEB	
C=C[C@]1(O)CCC[C@H]1NCc1ccccc1	212418855	ZXPKAWVEJQBPOX-KGLIPLIRSA-N	217.312	2.246	30	40	BEEB	
CCCCc1nn(C(C)(C)C)c(N)c1C#N	225834986	QDMIIWQCKJYQTC-UHFFFAOYSA-N	220.320	2.435	30	40	BEEB	
CC1(C)[C@H](Nc2ccc(C#N)nc2)[C@@H]2CCO[C@H]21	253370980	YYTACCDTHSPULH-YNEHKIRRSA-N	243.310	2.179	30	40	BEEB	
C[C@H]1C[C@H](NC(=O)CC#N)CC(C)(C)C1	143837	DOQDNMZNLGZKFI-UWVGGRQHSA-N	208.305	2.231	30	40	BEEB	
C=CCSc1nnc(-c2cccnc2)o1	2486873	RBVOQGZSFXBWGI-UHFFFAOYSA-N	219.269	2.410	30	40	BEEB	
CCCNC(=O)CCc1ccc(C#N)cc1	10747872	NVIQTVLJQWINRU-UHFFFAOYSA-N	216.284	2.017	30	40	BEEB	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1C(=O)C=C(C)[C@@H]12	18127897	SKNVIAFTENCNGB-LEWSCRJBSA-N	244.290	2.340	30	40	BEEB	
N#Cc1c(F)cccc1NCc1cc[nH]n1	36900382	ZUNGZCLOBWBESM-UHFFFAOYSA-N	216.219	2.033	30	40	BEEB	
C=C(C)CN1CCC(CN2CCCC2)CC1	47969267	MABPYZBMCJDMLL-UHFFFAOYSA-N	222.376	2.370	30	40	BEEB	
COC[C@H](C)Nc1ccc(CC#N)cc1	53173787	PTZDTLYSIYZSMW-JTQLQIEISA-N	204.273	2.199	30	40	BEEB	
C=CCN(Cc1ccc(C#N)cc1)C(=O)NCC	69704773	ZZWQPRAFBJNUIJ-UHFFFAOYSA-N	243.310	2.276	30	40	BEEB	
CC[C@H](C)/N=C(/N)NCc1ccc(OC)c(C)c1	69770167	WSCMZSPUNUWFSK-NSHDSACASA-N	249.358	2.206	30	40	BEEB	
CCC(=O)OCC#Cc1ccc(OC)c(OC)c1	95631946	CXVBWZGOIYCNDY-UHFFFAOYSA-N	248.278	2.009	30	40	BEEB	
Cc1c(C#N)cc(C=O)n1Cc1ccco1	225301215	MMETZQOCUFRCNJ-UHFFFAOYSA-N	214.224	2.122	30	40	BEEB	
CN(C)c1ccc(-n2cccc2C=NO)cc1	408952182	KYBJJNRYHPIILA-UHFFFAOYSA-N	229.283	2.351	30	40	BEEB	
N#Cc1c(F)cccc1N1CCSCC1	1590926	DPPYVILCBNVQOL-UHFFFAOYSA-N	222.288	2.251	30	40	BEEB	
CS[C@H](C)C(=O)C1=C(O)c2ccccc2C1=O	2692939	WCXLLQDNYXOHJW-SSDOTTSWSA-N	248.303	2.473	30	40	BEEB	
CC(C)NC(=S)N/N=C/C1CCCCC1	5120007	XRWNPUATZGGBMO-XYOKQWHBSA-N	227.377	2.425	30	40	BEEB	
CCN(CC)C(=O)Nc1ccc(C#N)cc1	32779404	XDFBYNJALPTJCJ-UHFFFAOYSA-N	217.272	2.432	30	40	BEEB	
O=[N+]([O-])c1ccc(/C=N\NCC(F)(F)F)cc1	37245822	NBJJRDUJDFCIRS-ACAGNQJTSA-N	247.176	2.081	30	40	BEEB	
C#CCN(CC(=O)O)Cc1ccccc1C1CC1	94529233	ISJKHYSSBJUCSA-UHFFFAOYSA-N	243.306	2.084	30	40	BEEB	
COC1=CC(=O)C(=CC=C2C=CC=CN2C)C=C1	1857622300	LQVWGLZOPPBFMU-UHFFFAOYSA-N	241.290	2.481	30	40	BEEB	
C(=N/Cc1cccnc1)\c1ccc2c(c1)OCO2	438265	YQKAVGWFFUYMOC-FRKPEAEDSA-N	240.262	2.429	30	40	BEEB	
COc1ccc(/C=N/Nc2ccccn2)cc1O	4805043	OHDMWGYJDZWMQY-OQLLNIDSSA-N	243.266	2.242	30	40	BEEB	
CC1=C(C)CC(C#N)(C#N)C(C#N)(C#N)C1	5457044	CKESBCLFVFLERD-UHFFFAOYSA-N	210.240	2.184	30	40	BEEB	
C#CCNC(=O)Nc1ccccc1CC	40526470	OYPVRJZVZPUIKC-UHFFFAOYSA-N	202.257	2.004	30	40	BEEB	
CN(Cc1ccsc1)C(=O)C(C)(C)C#N	40543051	JNMZGIMQRJRDKO-UHFFFAOYSA-N	222.313	2.256	30	40	BEEB	
N#C[C@@H](NC(=O)c1ccc[nH]1)C1CCCCC1	75093780	KFXHKHILOURTNC-GFCCVEGCSA-N	231.299	2.217	30	40	BEEB	
C[C@H](CC#N)N(C)c1nccc(C(F)(F)F)n1	81586214	NNSPQLUCMNSWQN-SSDOTTSWSA-N	244.220	2.234	30	40	BEEB	
C=CCN1CCN(C(C)C)Cc2cccnc21	96198892	PASTWRJKAQTLPE-UHFFFAOYSA-N	231.343	2.298	30	40	BEEB	
C=CCC[C@H](C)N[C@@H]1CCC[C@@]1(C)CO	97375033	BRRIMTBJBRJNGL-XQQFMLRXSA-N	211.349	2.482	30	40	BEEB	
C[C@@H](N[C@@H]1C=C[C@H](CO)C1)c1cccc(C#N)c1	183585083	YJVUJZQDUJGGLN-OSAQELSMSA-N	242.322	2.146	30	40	BEEB	
CCOC(=O)[C@@H](C#N)c1ccc(F)c(F)c1	1776010858	SSEJZFYXMJJRFY-QMMMGPOBSA-N	225.194	2.135	30	40	BEEB	
CCc1cccc(C)c1NC(=O)CS	111858	MGCPRFYYEFJYOJ-UHFFFAOYSA-N	209.314	2.426	30	40	BEEB	
CC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccccc1	4267722	JEDILOFPFNDREI-GFCCVEGCSA-N	229.279	2.153	30	40	BEEB	biogenic
Cc1ccsc1/C=N\n1c(C)nnc1C	5748649	NKSORHBYAAPMRH-WDZFZDKYSA-N	220.301	2.147	30	40	BEEB	
C#CCNC(=O)N[C@H](C)c1ccccc1Cl	26525136	RKLVDOHURFXVSB-SECBINFHSA-N	236.702	2.333	30	40	BEEB	
N#C[C@@H]1CCC[C@@H](C#N)N1Cc1ccccc1	31494827	HYOKFAVTFNEWSQ-KBPBESRZSA-N	225.295	2.457	30	40	BEEB	
CN(CC#N)C(=O)CCc1ccc(Cl)s1	69530266	CUHZHANOYMZQNL-UHFFFAOYSA-N	242.731	2.316	30	40	BEEB	
CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1F	84324531	NRRBJOVIYKOYOP-CMPLNLGQSA-N	224.231	2.003	30	40	BEEB	
N#CCc1ncc(Br)cc1F	97758204	WGJBIRWYBFXNFT-UHFFFAOYSA-N	215.025	2.049	30	40	BEEB	
CC1=CC(=O)C23[C@H]4C=C[C@@H]5[C@H]4[C@@H]4[C@H](C=C[C@H]42)C153	104289171	BVWKKZLOECBDCT-OOGWZFQLSA-N	222.287	2.366	30	40	BEEB	
Cc1ncsc1CN(CCC#N)CCC#N	152825773	UBODINNGWBTOCI-UHFFFAOYSA-N	234.328	2.081	30	40	BEEB	
N#CCCOCC(F)(F)[C@@H](F)C(F)(F)F	2540338	PTBVKWSTVYTUJI-RXMQYKEDSA-N	235.127	2.452	30	40	BEEB	
C/C(=N\OC(=O)c1ccco1)c1ccncc1	4613946	JYTSAKHJQASZQE-NTEUORMPSA-N	230.223	2.256	30	40	BEEB	
O=C1CCCC(=O)C1=C1Nc2ccccc2N1	10385514	CJCVHVMALPRPIL-UHFFFAOYSA-N	228.251	2.058	30	40	BEEB	
Cc1nc(N)c(C#N)c(-c2cccnc2)c1C	20503512	SYKYJFCQOJCHQL-UHFFFAOYSA-N	224.267	2.214	30	40	BEEB	
C/C=C(C)\C=N/NC(=S)N/N=C\C(C)=C\C	35108772	VKKBIRXLLDWTPL-OJQSLQHZSA-N	238.360	2.355	30	40	BEEB	
Cn1nccc1/C=C/C(=O)c1cccs1	45110463	RQBSYIFLWPYTBV-SNAWJCMRSA-N	218.281	2.378	30	40	BEEB	
C[C@@H]1C[C@@H]1C(=O)Nc1sccc1C#N	60391876	RCASAOYLEZJIAA-SVRRBLITSA-N	206.270	2.214	30	40	BEEB	
N#Cc1cc(N2CCCCCC2)ccn1	60537785	HRJWIGNXPWXMDF-UHFFFAOYSA-N	201.273	2.334	30	40	BEEB	
CCC(CC)S(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1C	84727700	BGBDQVICDOVDQP-VXNVDRBHSA-N	233.333	2.117	30	40	BEEB	
Cc1occc1C(=O)OCC1(C#N)CCOCC1	97056655	GUJBOAUNWZAYQS-UHFFFAOYSA-N	249.266	2.065	30	40	BEEB	
COC(=O)CC[C@H](C#N)c1ccccc1F	575440306	IASNKEMUKXCFER-SECBINFHSA-N	221.231	2.386	30	40	BEEB	
CN(C)c1ccc(/C=N/O)cc1Br	5393760	QNVVUXOSIYRIJF-IZZDOVSWSA-N	243.104	2.323	30	40	BEEB	
O=C(/C=C(/O)C(F)(F)F)C(F)(F)F	6021242	ZUSKFDORJCVUSD-OWOJBTEDSA-N	208.057	2.122	30	40	BEEB	in-vitro
C=C(C)CNC(=S)NC1CCCCC1	6293574	RWAJJXYCRSXGDP-UHFFFAOYSA-N	212.362	2.359	30	40	BEEB	
O=C1Nc2ccccc2/C1=N/C1CCCC1	17430752	RRIZOROGTXPCBC-UHFFFAOYSA-N	214.268	2.370	30	40	BEEB	
CCOC(=O)C#Cc1cccc(Cl)c1	32302008	OYXZPRMCXGEXCK-UHFFFAOYSA-N	208.644	2.255	30	40	BEEB	in-vitro
C[C@H](NC(=O)CSCC#N)c1cccs1	41775160	MRCPCSZCKSBNNG-QMMMGPOBSA-N	240.353	2.182	30	40	BEEB	
Cn1cc(C(=O)/C=C/c2ccccc2F)cn1	49151492	VXQULGYBRXXHNW-VOTSOKGWSA-N	230.242	2.455	30	40	BEEB	
COCC#CCN1CCCC[C@@H]1c1cccnc1	61992904	JDJGEVXRUBNJGO-OAHLLOKOSA-N	244.338	2.258	30	40	BEEB	biogenic
CN(CC#N)Cc1ncc(-c2ccccc2)o1	68972944	KSBBWDWYHQFMSQ-UHFFFAOYSA-N	227.267	2.297	30	40	BEEB	
Cc1cs/c(=N\N=C/c2ccccc2O)[nH]1	83329539	XEAQSSVBPABTJJ-SDQBBNPISA-N	233.296	2.025	30	40	BEEB	
COc1ccc([C@@H](C)OC[C@@H]2CO2)cc1OC	95096328	CYWJTPMBZIUTCX-MWLCHTKSSA-N	238.283	2.180	30	40	BEEB	
CN(C)c1ccc(C#CC2(O)CCCC2)cc1	95633013	LLNSMLMIUFFYRZ-UHFFFAOYSA-N	229.323	2.409	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)c1ccc(C)c(OC)c1	40357855	MGDOCCCYDXMTQW-AWEZNQCLSA-N	246.310	2.426	30	40	BEEB	
C=C(C)CN(CC)C(=O)c1snnc1CC	42034617	VEGVXYUYLNPQRJ-UHFFFAOYSA-N	239.344	2.139	30	40	BEEB	
C[C@@H]1CC(=O)C2=CN[C@H]3CCCC[C@H]3N=C2C1	59349359	SVHUWFBDDWBBCJ-ZMLRMANQSA-N	232.327	2.225	30	40	BEEB	
C=CCCc1csc(N2CCN(C)CC2)n1	90065486	LNQBNDJXDKRKLO-UHFFFAOYSA-N	237.372	2.014	30	40	BEEB	
CC[C@H](C)S(=O)(=O)/N=C(\O)[C@H]1CC=CCC1	97107178	DKXMBEJBIGEADY-UWVGGRQHSA-N	245.344	2.428	30	40	BEEB	
O=CCC(=O)c1ccccc1C(F)(F)F	101838674	VQCWUZXLYQOVDD-UHFFFAOYSA-N	216.158	2.477	30	40	BEEB	
CC1(C)OB(C2=C[C@@H]3C=NN=C3C=C2)OC1(C)C	299803726	YREAARBURPWBCR-SECBINFHSA-N	244.103	2.171	30	40	BEEB	
CO[C@H]1C[C@@H](Nc2cccnc2C#N)C1(C)C	300662509	YRFPBUMJCMKUNV-NEPJUHHUSA-N	231.299	2.179	30	40	BEEB	
CC1=CC2=C(OCO1)C(=O)c1ccccc1C2=O	1618742	BKFZQMIRRZGNCG-UHFFFAOYSA-N	242.230	2.228	30	40	BEEB	
CCCCNC(=S)N/N=C/c1cccs1	3286932	OEYWNCWBCKBUOM-XYOKQWHBSA-N	241.385	2.346	30	40	BEEB	
Cc1ccc(/C=N/Nc2ccc(Cl)nn2)o1	4963885	ZBPAFKLUCLHNLR-WUXMJOGZSA-N	236.662	2.477	30	40	BEEB	
N#C[C@H]1CCC[C@H](C#N)N1Cc1ccccc1	31494830	HYOKFAVTFNEWSQ-ZIAGYGMSSA-N	225.295	2.457	30	40	BEEB	
C#CCN(C[C@H](O)CC(C)C)C(C)(C)C	78496081	CLNWJNHNHJMWMV-GFCCVEGCSA-N	211.349	2.127	30	40	BEEB	
N#Cc1ccc(C(F)(F)C(F)(F)F)nn1	91252245	IVSFGSMECDWYPH-UHFFFAOYSA-N	223.104	2.002	30	40	BEEB	
CCOC(=O)[C@H](C#N)[C@H]1C[C@@H]2CC[C@@H]1C2	100332337	XQMXGJZFEYPEDM-CHWFTXMASA-N	207.273	2.125	30	40	BEEB	
C/C(=N\C(=N)S)c1cc2ccccc2oc1=O	6691211	QLHASUQYJGLSEU-VGOFMYFVSA-N	246.291	2.467	30	40	BEEB	
N#CCn1cnc2cc3ccccc3cc2c1=O	24322346	XOJFGODYTNFTNO-UHFFFAOYSA-N	235.246	2.073	30	40	BEEB	
C=C(C)CN(C[C@H]1CCCO1)C[C@H]1CCCO1	47775007	VRGUYBHFEHRGRU-ZIAGYGMSSA-N	239.359	2.223	30	40	BEEB	
C=C(C)CN1CCOc2ccccc2C1	69485707	VYLULDPPJRQVJD-UHFFFAOYSA-N	203.285	2.457	30	40	BEEB	
CN(C[C@@H]1CCOC1)c1ccc(C#N)cc1F	75094634	GBQSKNJNGNMWNH-NSHDSACASA-N	234.274	2.170	30	40	BEEB	
N#Cc1ncn(CCCCC(F)(F)F)c1C#N	97379980	GBPDQFYBEAHMJP-UHFFFAOYSA-N	242.204	2.359	30	40	BEEB	
C=C[C@H](C)[C@@H](NCc1ccccc1)C(=O)O	199555330	CJEJKMNQJQDZLT-CMPLNLGQSA-N	219.284	2.052	30	40	BEEB	
CC(=O)Oc1c(C)cc(Cl)cc1/C=N/O	216770492	UKTCXGQMSYGWLD-LFYBBSHMSA-N	227.647	2.382	30	40	BEEB	
Cc1ncn(-c2ccc(C#N)cc2Cl)n1	2362803468	CFPAAWGOGHSABF-UHFFFAOYSA-N	218.647	2.101	30	40	BEEB	
CC(C)(C=O)CN1C[C@@H](c2ccccc2)CC1=O	3159804	QMLLUZGYPFTVKJ-ZDUSSCGKSA-N	245.322	2.228	30	40	BEEB	
N/N=C(\c1ccccc1)c1cccc([N+](=O)[O-])c1	4802303	KLZKXERXMDLQPW-FYWRMAATSA-N	241.250	2.306	30	40	BEEB	
COc1ccc(/C(=N/N)C(C)(C)C)cc1	31749340	SAOJIYINYDNITO-KAMYIIQDSA-N	206.289	2.404	30	40	BEEB	
O/N=C/c1csc(Br)c1	91351743	WZEHQWLBOVYNNX-FARCUNLSSA-N	206.064	2.319	30	40	BEEB	
CCc1nc(COc2ccc(C#N)cc2F)no1	134293004	ZPKISMGILWCCAA-UHFFFAOYSA-N	247.229	2.222	30	40	BEEB	
N#Cc1nn([C@@H]2CCCC[C@@H]2O)c2ccccc12	225464047	FWDHIEBPHBBROU-KGLIPLIRSA-N	241.294	2.384	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@]34O[C@@]4(C)CC[C@H]12	256602999	UVJYAKBJSGRTHA-FMKNKJFCSA-N	246.306	2.372	30	40	BEEB	biogenic,in-vitro
N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	91383	RJLJNLUUWQYGGA-NTUHNPAUSA-N	231.211	2.147	30	40	BEEB	
C=C(C)CNC(=S)NN(C)c1ccccc1	6262226	JLQRUNKCCVSBMI-UHFFFAOYSA-N	235.356	2.078	30	40	BEEB	
C=C(C)CNC(=S)Nc1cccc(C)n1	7143391	FCBNBOVVXHASAM-UHFFFAOYSA-N	221.329	2.253	30	40	BEEB	
COc1cccc(C#CCOC(=O)[C@H]2C[C@@H]2C)c1	72295171	FLYJRNQUUMQLKO-FZMZJTMJSA-N	244.290	2.246	30	40	BEEB	
C#Cc1cc(Br)cc(C#C)c1	141140742	FEAVPUWKVFVMIF-UHFFFAOYSA-N	205.054	2.412	30	40	BEEB	
CCc1nc(S[C@H](C)CC)nc(N)c1C#N	225891379	QVPZDAVKPMJPFM-SSDOTTSWSA-N	236.344	2.383	30	40	BEEB	
C=CCNC1CCN(C(=O)OC(C)(C)C)CC1	2540026	SVCWMJCGCXTVNK-UHFFFAOYSA-N	240.347	2.162	30	40	BEEB	
CCOc1ccccc1/N=C1\NCCS1	12410503	IEZMYQWDZMERPS-UHFFFAOYSA-N	222.313	2.409	30	40	BEEB	in-vitro
C/C=C(C)/C=N/Nc1ccc([N+](=O)[O-])cn1	17314797	XGZWMLBCQAUOQB-YSVFXRPESA-N	220.232	2.354	30	40	BEEB	
C#CCNC(=O)N[C@H](C)c1ccc(OCC)cc1	32862890	DBOOQAMHYOZWFT-LLVKDONJSA-N	246.310	2.079	30	40	BEEB	
O/N=C/c1c(Cl)ncn1-c1ccccc1	36379629	GCURUEUJLBIIRC-AWNIVKPZSA-N	221.647	2.334	30	40	BEEB	in-vitro
CC(C)(C)OC(=O)N1CCC[C@H]1[C@@]1(C)CO1	42331914	HOTRATBRKDMLNG-JOYOIKCWSA-N	227.304	2.175	30	40	BEEB	
C=CCOc1ccc2cc(C(=O)O)c(=O)oc2c1	72219779	XEAUVTNEDZMVNE-UHFFFAOYSA-N	246.218	2.056	30	40	BEEB	
Cc1ccc(C(=O)/C=C\C(=O)O)cc1C	95727054	WKLVCCFVWXJZFO-WAYWQWQTSA-N	204.225	2.127	30	40	BEEB	
CC#CC#C/C=C1/C=C[C@]2(CCCCO2)O1	5574961	RNEORCMLRJNFGE-MQJVFOOVSA-N	214.264	2.380	30	40	BEEB	
CCc1ccccc1NC(=O)CSCC#N	40088080	HQUTXVLXOMKPAC-UHFFFAOYSA-N	234.324	2.444	30	40	BEEB	
N#CC[C@@](O)(c1ccccc1)C(F)(F)F	58159422	LOUBPALTMDCQCL-SECBINFHSA-N	215.174	2.350	30	40	BEEB	
C=C(Cl)CN1CCC[C@@H](OCC)C1	71915927	WKILAQFDPYYZDF-SNVBAGLBSA-N	203.713	2.240	30	40	BEEB	
C#C[C@H](C)OC(=O)c1ccccc1COC	96442454	RZHCWSRTAMPKLF-JTQLQIEISA-N	218.252	2.012	30	40	BEEB	
CC(=O)/C=C(\C)Nc1ccccc1C#N	100336087	JMHQMRVQXICDKM-VQHVLOKHSA-N	200.241	2.463	30	40	BEEB	
C[C@@]12CC[C@H](C/C1=N\O)[C@@]2(C)CC(=O)O	103612129	LHDRQQPBWHWFTJ-FZZZJGEDSA-N	211.261	2.118	30	40	BEEB	
C[C@@]12CN(C(=O)OCc3ccccc3)CC[C@H]1O2	252495670	OVJNUZHSLIGUBG-TZMCWYRMSA-N	247.294	2.186	30	40	BEEB	
C=C1CCCN(Cc2c(C)noc2C)C1	575607142	VQMPTVDMGLFGNW-UHFFFAOYSA-N	206.289	2.443	30	40	BEEB	
C/C(=N/N=c1/[nH]c(C)cs1)c1ccccc1O	4475409	FYGMHCQWIFBIIC-ZROIWOOFSA-N	247.323	2.415	30	40	BEEB	
C=CCOc1ccccc1CNC(C)(C)CO	4670797	DFBLZZAXZNEMCP-UHFFFAOYSA-N	235.327	2.112	30	40	BEEB	
CC(C)(C)/N=C1\SC[C@H](/C=N/O)S1	5379458	BQPSNFIPANCMSI-VEWZVIDRSA-N	218.347	2.450	30	40	BEEB	
C#CCOCOCC#C[C@H](C)CCC=C	5532250	VEJIAHSTKMGGJY-CYBMUJFWSA-N	206.285	2.216	30	40	BEEB	
C=CCNC(=O)COc1ccc(Cl)cc1C	5724961	VJDJGVZFZDRHTE-UHFFFAOYSA-N	239.702	2.329	30	40	BEEB	
CC(C)(C#N)C(=O)NCC1(c2ccccc2)CC1	42092171	PPLICGRCXUXGQJ-UHFFFAOYSA-N	242.322	2.384	30	40	BEEB	
CCCc1c(N)cnn1-c1cccc(C#N)c1	91334744	HTOUSYRTQFAEJE-UHFFFAOYSA-N	226.283	2.279	30	40	BEEB	
CCOCCN(C)Cc1cc(C#N)cs1	96499942	DIRDSLWCVQBKMQ-UHFFFAOYSA-N	224.329	2.088	30	40	BEEB	
ON=Cc1ccc(Br)s1	252370137	URLSTLFAZRSULI-UHFFFAOYSA-N	206.064	2.319	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@@H]12)[C@H]3CCC(C)=O	5371457	AGIQIKMGJVLKMA-GGAZOKNXSA-N	248.322	2.500	30	40	BEEB	biogenic
Cn1cncc1CCNc1cccc(F)c1C#N	97108384	FWKXJISBDHDSIG-UHFFFAOYSA-N	244.273	2.085	30	40	BEEB	
CCC[C@@H]1CC(=O)C=C(C)[C@H]1C(=O)OC	100741339	GJKGEHSROKDRLN-MWLCHTKSSA-N	210.273	2.111	30	40	BEEB	biogenic
CC(=O)c1cnn(-c2ccc(C#N)cc2)c1C	142046	BHTAKJHFFQTXPZ-UHFFFAOYSA-N	225.251	2.255	30	40	BEEB	in-vitro
CCOC(=O)O[C@@H](C#N)c1ccccc1	2048661	MDFOBVDBSJPDRP-JTQLQIEISA-N	205.213	2.424	30	40	BEEB	
C=CCC[C@](C)(O)C#CCN1CCCCC1	2474316	WNZDGIKWEQJLNU-AWEZNQCLSA-N	221.344	2.193	30	40	BEEB	
N#CCCSc1nnc(-c2cccnc2)o1	2911453	ZYYPVSCWFOGLMR-UHFFFAOYSA-N	232.268	2.137	30	40	BEEB	
C[C@H](NC(=O)CSCC#N)c1ccccc1	31544588	JXIVMPOGLOUFSD-JTQLQIEISA-N	234.324	2.121	30	40	BEEB	
C#CCN1CCC[C@@H]1c1cccc2c1OCCO2	66900062	UFTFEFIMPTVQIH-CYBMUJFWSA-N	243.306	2.228	30	40	BEEB	
N#Cc1cccc(Cl)c1N1CCC[C@H](O)C1	78601743	KDZQSCFHBFZKKH-JTQLQIEISA-N	236.702	2.173	30	40	BEEB	
Cn1cc(/C=C2/COc3ccccc3C2=O)cn1	96298714	UZIGMTIUHQGQCI-WDZFZDKYSA-N	240.262	2.079	30	40	BEEB	
C1C2C[C@H]3C(/C2=N/N=C2\C4C[C@H]5C2[C@@H]5C4)[C@@H]13	104105760	YIUDXEPKYDDLNI-HRDRNMOCSA-N	212.296	2.355	30	40	BEEB	
N#CCSc1ccc2c(c1)CCC(=O)N2	218796179	WBIDYLOLJGSAFX-UHFFFAOYSA-N	218.281	2.187	30	40	BEEB	
C=CCNc1nn(-c2cccc(C)c2)nc1C#N	256046873	IPFKXHGHVLKUPY-UHFFFAOYSA-N	239.282	2.045	30	40	BEEB	
CN/N=C(\C)c1cc([N+](=O)[O-])ccc1Cl	159795	JVXRWEKGPXHFAP-WUXMJOGZSA-N	227.651	2.192	30	40	BEEB	
CC1(C)CSC(=S)N1CCC#N	1712032	UMFFLGNVSCHDLP-UHFFFAOYSA-N	200.332	2.012	30	40	BEEB	
Cc1n[nH]c(/N=C(O)/C=C/c2ccccc2)n1	5955312	PYAVLKPKMQHZNE-BQYQJAHWSA-N	228.255	2.415	30	40	BEEB	
C=C(C)CNC(=S)N1CCc2ccccc2C1	6330966	FYAOJVBWFMLPRO-UHFFFAOYSA-N	246.379	2.495	30	40	BEEB	
C=C(C)CN(CC)C(=O)c1ccc(C(=O)O)cc1	35186111	JMFARPCVCQGCCL-UHFFFAOYSA-N	247.294	2.423	30	40	BEEB	
Cc1cc(C)cc(OCCN(C)CC#N)c1	48374195	AEXOZIMIDWPQHZ-UHFFFAOYSA-N	218.300	2.138	30	40	BEEB	
COCCSc1ccc([N+](=O)[O-])cc1C#N	96436777	BGUNVTOCVJQXJT-UHFFFAOYSA-N	238.268	2.205	30	40	BEEB	
CN(Cc1ccc(O)cc1)c1ccc(C#N)nc1	195576784	BGXBOOZYNLVRSX-UHFFFAOYSA-N	239.278	2.295	30	40	BEEB	
N#CCOc1nn(Cc2ccccc2)cc1Cl	196786587	AIPYHGDYHDCMRP-UHFFFAOYSA-N	247.685	2.487	30	40	BEEB	
Cc1ccc2cc(C#N)c(NN)nc2c1C	199760681	MBZSODCVZLMCKH-UHFFFAOYSA-N	212.256	2.009	30	40	BEEB	
Cc1cc(C)c(NC(=O)CC#N)cc1C	143697	ODDQVQHAOCKNJE-UHFFFAOYSA-N	202.257	2.464	30	40	BEEB	
C/C(=N\NC(N)=S)c1cc(C)c(C)cc1C	6484345	KXKXPXRBZRLZFL-GXDHUFHOSA-N	235.356	2.169	30	40	BEEB	
Nc1cccc(C#Cc2cccc(C(=O)O)c2)c1	12505568	FFVXLVGENPCMDI-UHFFFAOYSA-N	237.258	2.367	30	40	BEEB	
C=C(COc1cccc(Cl)c1)C(=O)O	69906851	XJPMZUHWKQNEBL-UHFFFAOYSA-N	212.632	2.360	30	40	BEEB	
C=CCCOC(=O)c1ccc(CNC(C)=O)cc1	71803571	URKNQTGPFKYUQL-UHFFFAOYSA-N	247.294	2.056	30	40	BEEB	
C=CCNC(=O)Nc1cnc(C(C)(C)C)nc1	72085646	QTOXBJRBLOADCY-UHFFFAOYSA-N	234.303	2.082	30	40	BEEB	
N#Cc1cc(Cl)ccc1O[C@H]1CCOC1	72266682	YBBMOMLSAPSIDM-JTQLQIEISA-N	223.659	2.379	30	40	BEEB	in-vitro
CCN/C(=N\C)NCCC1=CCCCC1	73448791	WLNJLQKMWYIVMT-UHFFFAOYSA-N	209.337	2.062	30	40	BEEB	
C=C(C)CN(CC)c1ncccc1[N+](=O)[O-]	79052405	HQROZWPPXFBNPU-UHFFFAOYSA-N	221.260	2.392	30	40	BEEB	
C/C(=N\O)c1ccc2c(c1)CCCC(=O)N2	96345935	UURUUCFGGSEWHV-RIYZIHGNSA-N	218.256	2.160	30	40	BEEB	
N#CC1(C#N)[C@H]2C=C[C@@H]([C@@H]3CC=C[C@@H]32)C1(C#N)C#N	102943992	CYSTZUCLHDKJNU-RNJOBUHISA-N	246.273	2.062	30	40	BEEB	
COc1cccc(/C=C2/C(=O)ON=C2C)c1	105178069	JONLWHZRURBENO-YRNVUSSQSA-N	217.224	2.011	30	40	BEEB	
C(=N\n1cnnc1)\c1ccc(-c2ccccc2)o1	164817823	CIUXBQYHTLUCSR-PXNMLYILSA-N	238.250	2.420	30	40	BEEB	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB([C@@H]3CCCN3)O[C@]12C	169994192	QWXSWNPNLGZAGQ-FGPLHTHASA-N	249.163	2.006	30	40	BEEB	
C=CC[C@H](C)NC(=O)N(CC)C[C@H]1CCCO1	187543012	KGWJQMVDIWOORI-NWDGAFQWSA-N	240.347	2.162	30	40	BEEB	
CCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N	209769867	AFSMGDSJCJBHDU-UHFFFAOYSA-N	247.147	2.130	30	40	BEEB	
C=C[C@@H]1CCCCN1CCc1cnn(CC)c1	390834768	XZLKRIFNBSZCAB-CQSZACIVSA-N	233.359	2.486	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)[C@]34O[C@H]4[C@@H]12	1857795304	YIQKVCDNUFDAHB-XQALRPRSSA-N	248.322	2.452	30	40	BEEB	
COC1=CC(=O)C(=CC=C2C=CN(C)C=C2)C=C1	2038297415	YPRZVCQLMWVCBU-UHFFFAOYSA-N	241.290	2.481	30	40	BEEB	
CC(C)NC(=S)N/N=C/[C@H]1CC=CCC1	5446057	VGGXXGXEAMUKMH-MJWAUXSNSA-N	225.361	2.201	30	40	BEEB	
CCCCN1C(=O)/C(=N\O)c2c(C)cccc21	46085144	WCMXTHMJDOBYNG-OWBHPGMISA-N	232.283	2.320	30	40	BEEB	
C#CCOC(=O)c1ccc(Cl)cc1[N+](=O)[O-]	58818408	LICGRPKSCGVNAE-UHFFFAOYSA-N	239.614	2.038	30	40	BEEB	
COc1ncccc1-c1cccc(C#N)n1	67909807	KPVCLJCKDYHLBT-UHFFFAOYSA-N	211.224	2.024	30	40	BEEB	
N#C[C@H]1NC1(c1ccccc1)c1ccccc1	72482067	MZNYYJFAHSNTTQ-CQSZACIVSA-N	220.275	2.426	30	40	BEEB	
C=CCC[C@@H](C)OC(=O)c1ncoc1C	89311966	DKPUPAYQIMGSNT-MRVPVSSYSA-N	209.245	2.495	30	40	BEEB	
CCN(CC#N)Cc1cc(F)c(F)cc1F	92399176	YEPKCWREDQUTHM-UHFFFAOYSA-N	228.217	2.449	30	40	BEEB	
N#CCCSc1nc(O)cc(C(F)(F)F)n1	96306369	WCKQSOWKGPKIBR-UHFFFAOYSA-N	249.217	2.207	30	40	BEEB	
N#Cc1ccc(N2C[C@H]3CCC[C@@H]3C2)nc1	98019104	HRHQTCOUNLFSMM-VXGBXAGGSA-N	213.284	2.190	30	40	BEEB	
CC#CCSCc1cccc(C(N)=O)c1	166617546	CISDBSSHDMVKTR-UHFFFAOYSA-N	219.309	2.042	30	40	BEEB	
COc1ccc(Cl)cc1C1C(=O)C=CC1=O	167190257	QPHYPULPKDPAPL-UHFFFAOYSA-N	236.654	2.140	30	40	BEEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1Nc1ccncc1	5949455	LGNHOVADPLGAFT-VTMFJQFCSA-N	217.272	2.122	30	40	BEEB	
O/N=C\c1ccc(Br)s1	12359046	URLSTLFAZRSULI-CLTKARDFSA-N	206.064	2.319	30	40	BEEB	
CN(C)/C=C/C=C1/CC/C(=C\C=C\N(C)C)C1=O	33294245	BZIQULGWFPDBIZ-WNNUQOISSA-N	246.354	2.353	30	40	BEEB	
N#Cc1cccc(CNC(=O)c2ccoc2)c1	40069717	MNYXYFQVIOYWGQ-UHFFFAOYSA-N	226.235	2.081	30	40	BEEB	
CCc1ccc2c(c1)N/C(=C/C(C)=O)O2	40545988	DEBSGFOLLVXNDR-SDQBBNPISA-N	203.241	2.484	30	40	BEEB	
N#Cc1cccc([C@H](O)C(F)(F)F)c1	43367864	LBZZRKWNYXSDDK-QMMMGPOBSA-N	201.147	2.154	30	40	BEEB	
N#CCc1ccc2ncccc2c1[N+](=O)[O-]	63046477	ITPCWQDZVHSUOD-UHFFFAOYSA-N	213.196	2.209	30	40	BEEB	
C#CC[C@H](C)OC(=O)c1cc(C(C)C)nn1C	83786017	YDNQOSSJIOZFDZ-JTQLQIEISA-N	234.299	2.112	30	40	BEEB	
CCCOc1c(C)cc(/C(N)=N/O)cc1C	83843325	UIXIFXOSQKCAGT-UHFFFAOYSA-N	222.288	2.187	30	40	BEEB	
COc1ccc(OC)c(C#CC2CC2)c1	95632962	OQSNLGYJTQODTF-UHFFFAOYSA-N	202.253	2.465	30	40	BEEB	
C[C@@H](C#N)N1CCc2cc(F)ccc2C1	97371896	RAAFADZKVJWXIY-VIFPVBQESA-N	204.248	2.096	30	40	BEEB	
CCCCCCCCN1C(=O)[C@H]2C[C@@H]2C1=O	100935796	OARPPWYKZSLDTJ-QWRGUYRKSA-N	223.316	2.352	30	40	BEEB	
CN(C)[C@@H]1CCC[C@@H](Nc2cc(C#N)ccn2)C1	283914939	WSFGWWCASQFROQ-CHWSQXEVSA-N	244.342	2.238	30	40	BEEB	
N#Cc1ccc(Nc2ccc(F)cc2)nn1	301942997	VTCZDDXBZRLFSM-UHFFFAOYSA-N	214.203	2.231	30	40	BEEB	
CCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO	2574358	VDRZDTXJMRRVMF-NKVPIJFCSA-N	243.391	2.364	30	40	BEEB	in-vitro
C=CCn1c(SCCCC)nc(O)cc1=O	8584059	BXPFOURZBFIMBA-UHFFFAOYSA-N	240.328	2.027	30	40	BEEB	aggregator
Cn1c[n+](Cc2ccc(C#N)cc2)c2ccccc21	15952950	RCKQSURTWAVRDQ-UHFFFAOYSA-N	248.309	2.386	30	40	BEEB	
N#CC1(c2ccc(F)cc2)CCOCC1	26513656	RRRPHYYTXKQYNH-UHFFFAOYSA-N	205.232	2.397	30	40	BEEB	
Cc1cc(-c2ccc(C#N)c(=O)[nH]2)c(C)o1	31814509	ZCDJOZNGHKKBFD-UHFFFAOYSA-N	214.224	2.123	30	40	BEEB	
C#C[C@@H](O)c1ccc(C(F)(F)F)cc1	34611829	VOJUVKYRGUEAMP-SECBINFHSA-N	200.159	2.372	30	40	BEEB	
CC(C)(O)CSc1ccccc1C#N	98014343	QSJRGZYYWLNVTA-UHFFFAOYSA-N	207.298	2.421	30	40	BEEB	
O/N=C/c1ccc(Br)c(F)c1	100475611	BWRQWJFKAYMQSH-ONNFQVAWSA-N	218.025	2.396	30	40	BEEB	in-vitro
CCOC(=O)c1sc(SC)c(C#N)c1O	481492	QIDAHTFFTBMWHZ-UHFFFAOYSA-N	243.309	2.224	30	40	BEEB	
N#CC1(C#N)C(C#N)(C#N)C12CCCCCC2	1643791	OPWBKDAEAXHDSR-UHFFFAOYSA-N	224.267	2.408	30	40	BEEB	
CC(=C/c1ccccc1)/C=N/N1CCOCC1	3249035	PXPHZYVXMASUID-OWTZWGKBSA-N	230.311	2.408	30	40	BEEB	
N#Cc1cccc(NCC(=O)NC2CCCC2)c1	8025109	UEAMHDJVMWFHJA-UHFFFAOYSA-N	243.310	2.029	30	40	BEEB	
N#Cc1ccccc1CSc1cccc[n+]1[O-]	18223731	FWAXAGUXSBWLOD-UHFFFAOYSA-N	242.303	2.484	30	40	BEEB	
C[C@@H](c1cc(F)ccc1F)N(C)CC#N	52075250	GYUPZZDRUKDFHE-QMMMGPOBSA-N	210.227	2.481	30	40	BEEB	
C[C@H](O)[C@@H]1CCCN(CC(C)(C)CCC#N)C1	97162229	FTCRBVXASDEVFN-QWHCGFSZSA-N	238.375	2.409	30	40	BEEB	
CN(C)[C@H]1CCCC[C@H]1Oc1ccc(C#N)cn1	585654565	IVHYHZSEDWKGDM-QWHCGFSZSA-N	245.326	2.205	30	40	BEEB	
Cc1cc(C)n(Cc2ccccc2)c(=O)c1C#N	127049	JVGJGMSMIXKPPR-UHFFFAOYSA-N	238.290	2.385	30	40	BEEB	
C=C[C@@H](OC(C)=O)c1ccc(OC(C)=O)cc1	1658900	JAMQIUWGGBSIKZ-CYBMUJFWSA-N	234.251	2.402	30	40	BEEB	endogenous,in-man
O=C1ONC2(CCCCC2)Nc2ccccc21	4090149	DLAYOLNTMMLRKC-UHFFFAOYSA-N	232.283	2.434	30	40	BEEB	
N#Cc1cccc(NC(=O)c2cccc(N)c2)c1	20193296	SBIQYLBPMQVVPS-UHFFFAOYSA-N	237.262	2.393	30	40	BEEB	
C=C(Cl)Cn1cnc2sccc2c1=O	32830158	HCCCOQYLTCRYHH-UHFFFAOYSA-N	226.688	2.211	30	40	BEEB	
COc1cc2c(cc1OC)[C@H](C#N)CC2	41211643	QVPWSYSQLULYJL-VIFPVBQESA-N	203.241	2.257	30	40	BEEB	
CCc1sc(N=C(N)N)nc1-c1ccccc1	48433680	PRKXWZRKTMLFMB-UHFFFAOYSA-N	246.339	2.277	30	40	BEEB	
N#C[C@H](c1ccccc1)[C@@H]1CCCCN1	71372536	YDGDHTYZTPBCLZ-OLZOCXBDSA-N	200.285	2.436	30	40	BEEB	in-vitro
N#Cc1ccc(OC(F)F)c([N+](=O)[O-])c1	85397024	DRNOQQIWYZOJIY-UHFFFAOYSA-N	214.127	2.068	30	40	BEEB	
CCN(CC)CC#C[C@H](C)OC(=O)c1ccco1	89967886	IOBMXATXORJXHO-LBPRGKRZSA-N	249.310	2.170	30	40	BEEB	
N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NN	95532026	MPERFEDBCKVKFR-VHSXEESVSA-N	240.266	2.103	30	40	BEEB	
C#CCO[C@@H](C(=O)OC)c1cccc(Cl)c1	96511260	SAWDTUHESCFMEW-LLVKDONJSA-N	238.670	2.204	30	40	BEEB	
CC(C)c1ccc([C@H]2OC(N)=C(O)C2=O)cc1	103606133	YLLBTEGOIACVFC-GFCCVEGCSA-N	233.267	2.136	30	40	BEEB	
C=C1C[C@@H]2CC[C@H](C1)N2c1ccnc(C)n1	664571405	GLHXBRDITJKNKM-TXEJJXNPSA-N	215.300	2.472	30	40	BEEB	
CCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	2572943	QNRXIVCOPVCHAA-ZIAGYGMSSA-N	245.407	2.411	30	40	BEEB	
C#CCOC(=O)c1cccc(OC(F)F)c1	3169910	LAVIRDHSCSNIBI-UHFFFAOYSA-N	226.178	2.078	30	40	BEEB	
C=CCOc1c(C=O)cccc1OCC	37408465	OSJMPCFNMHYSPI-UHFFFAOYSA-N	206.241	2.463	30	40	BEEB	
C#CCNC(=O)[C@H](C)Sc1ccccc1F	40489538	BOSFBDZRUMKDIL-VIFPVBQESA-N	237.299	2.056	30	40	BEEB	
CC(=O)/C(C(=O)c1ccc([N+](=O)[O-])cc1)=C(/C)O	100988224	DGEVYEOSOYUMMB-YRNVUSSQSA-N	249.222	2.199	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@@H](C#N)C(F)(F)C1	238856120	UVXFNHDLZNXSQF-QMMMGPOBSA-N	246.257	2.402	30	40	BEEB	
C[C@@H](C#N)Sc1nnc(-c2ccco2)o1	4828464	MGQCIGFFBDWYFG-LURJTMIESA-N	221.241	2.334	30	40	BEEB	
C#CCOc1ccc(C(C)(C)CC(=O)O)cc1	85398505	OGCRNEHWSGODLN-UHFFFAOYSA-N	232.279	2.451	30	40	BEEB	
CCN(CC)/C(=N\Nc1ccccc1)C(C)=O	102456936	GAVLXFPBZZURGG-SQFISAMPSA-N	233.315	2.343	30	40	BEEB	
C#CCNC(=O)COc1cc(C)ccc1C(C)C	12568066	VJXHIGHKAQWLOE-UHFFFAOYSA-N	245.322	2.247	30	40	BEEB	
C=CCOc1ccc(CO)cc1OCC	20031368	JOCUDTCMNHXCRH-UHFFFAOYSA-N	208.257	2.142	30	40	BEEB	
CC(C)=CC(=O)Nc1cccc(C#N)c1	22929010	HTGHVFVBLOOHLW-UHFFFAOYSA-N	200.241	2.463	30	40	BEEB	
CS[C@H](C)C(=O)Nc1sccc1C#N	40093019	KNALWCWGINAQLF-ZCFIWIBFSA-N	226.326	2.310	30	40	BEEB	
CCCCc1ccc(C#CC(=O)O)cc1	41211027	IXKONDAHYSPCQK-UHFFFAOYSA-N	202.253	2.465	30	40	BEEB	
CC[C@@H](C#N)NC(=O)c1cc2ccccc2n1C	71186329	QUCLBTQFVKCHAE-NSHDSACASA-N	241.294	2.210	30	40	BEEB	
COC(=O)C#Cc1ccc(F)c(Cl)c1	95632882	ZMTZABODVZRQDK-UHFFFAOYSA-N	212.607	2.004	30	40	BEEB	
CN(C)[C@@H]1CCC[C@@H](Nc2ccc(C#N)nc2)C1	195535384	RBVWLEWSMHSXGA-BXUZGUMPSA-N	244.342	2.238	30	40	BEEB	
N#Cc1ccc(COC(=O)c2ccccn2)cc1	5060487	KYUVWWIQRZFXCZ-UHFFFAOYSA-N	238.246	2.310	30	40	BEEB	
CCN(C[C@H](C)C#N)C(=O)C1CCCC1	42296104	JNPKVXHXSGXDEL-SNVBAGLBSA-N	208.305	2.185	30	40	BEEB	
CCCN1C(=O)/C(=N\O)c2ccc(Cl)cc21	46084649	CXHKQNBWOPDHAH-RAXLEYEMSA-N	238.674	2.275	30	40	BEEB	
CCC[C@@]1(C)O[C@@]1(CC)C(=O)OCC	86166158	VKLPBAOTRPVPIY-MNOVXSKESA-N	200.278	2.287	30	40	BEEB	
COc1cccc([C@H](C)OC[C@H]2CO2)c1	95096353	MWAOVGNRNHOBJD-CABZTGNLSA-N	208.257	2.172	30	40	BEEB	
C#CC[C@H](NC(=O)NCC=C)c1ccccc1	95440971	IPKBEQJYBMERMO-ZDUSSCGKSA-N	228.295	2.236	30	40	BEEB	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)CC[C@H]12)CC[C@@]3(C)O	169444466	RDJAFOWISVMOJY-QVHKTLOISA-N	248.322	2.356	30	40	BEEB	biogenic,in-vitro
CC1(C)CC(=O)C2=C(C1)N1CCCC[C@H]1CC2=O	104383	AVOPWZKKFHBTFN-JTQLQIEISA-N	247.338	2.457	30	40	BEEB	
Cc1noc(NC(=O)c2cccs2)c1C#N	1389811	CBRNXRXDWMGDOE-UHFFFAOYSA-N	233.252	2.169	30	40	BEEB	
CC/C(C)=N/N=C(\S)NCc1ccco1	8684245	DKTQQXAXEJZYPN-XYOKQWHBSA-N	225.317	2.441	30	40	BEEB	
CCOC(C/N=C/[C@@H]1CCC=CO1)OCC	16982378	ZRSXYMSMLXCSET-GJSJWPQCSA-N	227.304	2.149	30	40	BEEB	
Cc1nc(C(=O)N2CCCC[C@H]2C)ccc1C#N	40506137	BPVKHKZSIVKDTF-SNVBAGLBSA-N	243.310	2.276	30	40	BEEB	
C#CCNC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl	83812607	MUECRYVEIBVEJW-GHMZBOCLSA-N	233.698	2.193	30	40	BEEB	
C=CCn1nc(C)c(C(=O)OCC)c1Cl	95097515	NBLQAZVCJJZBOA-UHFFFAOYSA-N	228.679	2.208	30	40	BEEB	
C#CC[C@H](C)OC(=O)c1sccc1OC	96459824	TYSUCBRYINCLTB-QMMMGPOBSA-N	224.281	2.325	30	40	BEEB	
CN(C(=O)C1(C#N)CC1)c1ccc(F)cc1	156927382	JKMVQQTYQASRKL-UHFFFAOYSA-N	218.231	2.092	30	40	BEEB	
CN(C)[C@H]1CCC[C@H](Nc2ccc(C#N)nc2)C1	195535389	RBVWLEWSMHSXGA-FZMZJTMJSA-N	244.342	2.238	30	40	BEEB	
C=CCC[C@H](CC)NC[C@H]1CCC[C@H]1O	245339430	SSINQUWNROJDAW-FRRDWIJNSA-N	211.349	2.482	30	40	BEEB	
O=[N+]([O-])c1cccnc1N/N=C/c1ccco1	409073497	ZMWHRXDGWWMVQJ-KPKJPENVSA-N	232.199	2.029	30	40	BEEB	
N#C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O	585656333	VRTSYSLZQNRICM-MRVPVSSYSA-N	243.184	2.472	30	40	BEEB	
N#CCOC(=O)c1cnc(Cl)c(Cl)c1	3329435	QHALNXKRMNNVEJ-UHFFFAOYSA-N	231.038	2.069	30	40	BEEB	
CC(C)=CCC/C(C)=C\C=N\NC(N)=S	4945967	OVUJOZUSCSTKGA-DOLWDEDMSA-N	225.361	2.498	30	40	BEEB	
Cc1ccc(/N=C(/NN)C(F)(F)F)cc1C	5942581	XAGXYXUMCLFGPY-UHFFFAOYSA-N	231.221	2.359	30	40	BEEB	
C=C1[C@H]2CC3=C(C)C(=O)O[C@H]3C[C@@]2(C)CC[C@H]1O	35270902	ZZOXVUOWFGRQLK-GUIRCDHDSA-N	248.322	2.356	30	40	BEEB	biogenic,in-vitro
C=CC(=O)Nc1ccc(Cl)c(C#N)c1	36334556	NUIRCNOVYZSOEJ-UHFFFAOYSA-N	206.632	2.336	30	40	BEEB	in-vitro
C/N=C(/NCc1ccccc1)NC1CCCC1	72271934	QUTXEPNDDJYDQZ-UHFFFAOYSA-N	231.343	2.294	30	40	BEEB	
COc1ccc(-c2cc(N(C)CC#N)n[nH]2)cc1	72293992	NZSNXUOPINWWEY-UHFFFAOYSA-N	242.282	2.045	30	40	BEEB	
CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1C=O	82351863	KNQREOBBZDSHPN-ZJUUUORDSA-N	227.304	2.269	30	40	BEEB	
C=CCCC(=O)N[C@@H](C)Cc1ccoc1	84827619	GMHBFDYOQFSZRV-JTQLQIEISA-N	207.273	2.293	30	40	BEEB	
CC[C@@](C)(O)C#Cc1cc(F)cc(F)c1	95631885	WCRSEORVONMBIR-GFCCVEGCSA-N	210.223	2.477	30	40	BEEB	
CC1(C)[C@]2(C(=O)O)CC[C@@]1(C)/C(=N/O)C2	100319164	NSRBNLPONXTVQG-QHABWNLFSA-N	211.261	2.118	30	40	BEEB	
CCn1cc(C(=O)/C=C(/O)C(F)F)c(C)n1	100496996	LCELFFMZJNMHHB-RUDMXATFSA-N	230.214	2.101	30	40	BEEB	
C=CCn1c(C#N)cc(N)c1OC(C)(C)C	225875358	RHZFCXOBVZKTSW-UHFFFAOYSA-N	219.288	2.305	30	40	BEEB	
C=CCn1c(=O)n(CC=C)c2ccccc21	157662	ZXZPHLPVHPMIEU-UHFFFAOYSA-N	214.268	2.175	30	40	BEEB	
N#Cc1cccc(NC(=O)c2ccccn2)c1	3329796	QFROXXYHINJVKI-UHFFFAOYSA-N	223.235	2.206	30	40	BEEB	
COc1ccc(/C=C\C(C)=O)c(OC)c1	5395644	ZUTATYBHSGKFPX-PLNGDYQASA-N	206.241	2.306	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)CCC(=C)[C@H]3C[C@@H]12	5663279	GAUPAOVCTWBVKC-IHWVXMPCSA-N	248.322	2.211	30	40	BEEB	
COC(=O)CCCCCCC[C@H]1CO1	34568671	JMKMKVPLEQYRBF-JTQLQIEISA-N	200.278	2.289	30	40	BEEB	
C=CCO[C@@H](C)C(=O)N1CCC[C@H]1c1ccc[nH]1	69128611	FFPFMWNUJVVDNU-AAEUAGOBSA-N	248.326	2.269	30	40	BEEB	
Cc1nn(C)c(C)c1/N=C/c1ccco1	408974797	HAEVTYJMQUQSKB-KPKJPENVSA-N	203.245	2.381	30	40	BEEB	
Cc1ccc(-n2nc3c(n2)/C(=N/O)CCC3)cc1	477566	CNLIQRBIZCQOLA-FOWTUZBSSA-N	242.282	2.090	30	40	BEEB	
C=CC[C@]12CCC(=O)[C@@]1(C)CC=C(O)C2=O	6482342	UAVGNMLSIHMHLQ-CHWSQXEVSA-N	220.268	2.333	30	40	BEEB	
N#CCSCC(=O)NC1CCCCCCC1	46024628	IIODXQKLVVQNQC-UHFFFAOYSA-N	240.372	2.472	30	40	BEEB	
CC/N=C(\NCC)NCc1ccccc1Cl	66242416	BVGGFDGFBLBUDB-UHFFFAOYSA-N	239.750	2.415	30	40	BEEB	
Cc1ccc([C@H](C)NCC#N)cc1[N+](=O)[O-]	96492386	CXWVBJBODJHDGR-VIFPVBQESA-N	219.244	2.077	30	40	BEEB	
CC1(C)[C@H]2CC[C@H](C2)[C@H]1C/C=N/NC(N)=S	100699908	JRBXNCWJGKFUMH-DUHSQCTFSA-N	239.388	2.268	30	40	BEEB	
Cn1cccc1/C=N\c1ccc(O)c(C(=O)O)c1	409103239	VNHCMVPTUXONHO-ZSOIEALJSA-N	244.250	2.180	30	40	BEEB	
C=CCNC(=S)Nc1nc2ccccc2[nH]1	5377353	ALGGFSWIMPRWNX-UHFFFAOYSA-N	232.312	2.035	30	40	BEEB	
C[C@@H]1C[C@H]1C(=O)Nc1ccc(C#N)cc1	14908497	QTBPTCBJFMNTKA-LDYMZIIASA-N	200.241	2.153	30	40	BEEB	
COc1ccc([C@@H](C#N)C(=O)C(F)(F)F)cc1	36930993	LISQJPUFHGKGMA-SECBINFHSA-N	243.184	2.434	30	40	BEEB	
Cc1nnc(SC2=CC(=O)CC2)s1	38700984	VGVLLZCNILBJCS-UHFFFAOYSA-N	212.299	2.185	30	40	BEEB	
CCC(=O)OCC#Cc1cc(F)cc(F)c1	95631902	RPMYMNJMYJYYKV-UHFFFAOYSA-N	224.206	2.270	30	40	BEEB	
CCCC1(CN=C(N(C)C)N(C)C)CC1	97014708	VLMCZHSPKTYDIG-UHFFFAOYSA-N	211.353	2.046	30	40	BEEB	
C#CCOc1ccc(Cl)cc1/C=N\O	100250114	YYSACDVOGXGWEO-GHXNOFRVSA-N	209.632	2.160	30	40	BEEB	
Clc1ccc(/C=N/N2CCOCC2)cc1	143393	NQTWJUKJFISPNX-UKTHLTGXSA-N	224.691	2.006	30	40	BEEB	
CCc1nc(N)c(C#N)c(-c2cccn2C)c1C	19932298	MJGKITIFCHNMOT-UHFFFAOYSA-N	240.310	2.412	30	40	BEEB	
C=CCCC(=O)N1CCC[C@H](CCC(=O)O)C1	54400085	XVOIZKSCWHIIPQ-LLVKDONJSA-N	239.315	2.056	30	40	BEEB	
N#CCc1cccc([N+](=O)[O-])c1Br	60174317	NSUVAGHOTIBVCO-UHFFFAOYSA-N	241.044	2.423	30	40	BEEB	
N#CCNC(=O)Cc1ccc(Cl)c(Cl)c1	60393195	GFFBKCZQPPJXEV-UHFFFAOYSA-N	243.093	2.176	30	40	BEEB	
CCCCCCCCCCN(CCO)CCO	66032842	YSDGSQDHXJAHIA-UHFFFAOYSA-N	245.407	2.414	30	40	BEEB	
COc1cc2sc(C#N)nc2cc1F	79045190	TVKVVMKMLJDFQZ-UHFFFAOYSA-N	208.217	2.316	30	40	BEEB	
COC(=O)c1cccc(C(F)(F)F)c1C#N	85223957	BNDOWWMAPQBXCJ-UHFFFAOYSA-N	229.157	2.364	30	40	BEEB	
C=C(C)COc1ccc(OCCO)cc1	92896513	GXGVYBJMEGOOCC-UHFFFAOYSA-N	208.257	2.013	30	40	BEEB	
CC#CCSc1ncn(-c2ccccc2)n1	97599483	LKLSAHYGIGGPOB-UHFFFAOYSA-N	229.308	2.383	30	40	BEEB	
CC(=O)c1ccc(NC(=O)CC#N)cc1C	516046503	NNWMAGXBPQWNFM-UHFFFAOYSA-N	216.240	2.050	30	40	BEEB	
COc1cc(Br)cc(C#N)c1O	2581333	UQDVHCSHIYAVBP-UHFFFAOYSA-N	228.045	2.035	30	40	BEEB	
CCOC(=O)/C(C#N)=N\Nc1cc(C)cc(C)c1	13615889	GULFSISZDBFFLP-VBKFSLOCSA-N	245.282	2.158	30	40	BEEB	
Cc1ccc(/C=C/C(=O)N(C)CCC#N)cc1	57995873	YUYRJUHGLFSMEK-CMDGGOBGSA-N	228.295	2.380	30	40	BEEB	
N#Cc1ccnc(NCCc2nccs2)c1	63134594	RGNULCJNGUVENT-UHFFFAOYSA-N	230.296	2.064	30	40	BEEB	
C=CCn1c(C)nnc1-c1cccc(C#N)c1	71916034	JVANDWWKKKDRPB-UHFFFAOYSA-N	224.267	2.311	30	40	BEEB	
CCCCn1nc(CCC)c(C#N)c1N	87503583	AWKDUWQGMWCJHY-UHFFFAOYSA-N	206.293	2.090	30	40	BEEB	
OC1(C#Cc2cccc(F)c2)CCCC1	95632450	SOROLAAPSONPAW-UHFFFAOYSA-N	204.244	2.482	30	40	BEEB	
CC/C(=N/Nc1ccccc1[N+](=O)[O-])OC	100988566	OHZZYWLNYBODED-BENRWUELSA-N	223.232	2.377	30	40	BEEB	
CC[C@]12CCN(C(=O)OC(C)(C)C)C[C@@H]1O2	242548618	LPMTZMOCMSCLAH-CABZTGNLSA-N	227.304	2.175	30	40	BEEB	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB([C@H]3CCCN3)O[C@@]12C	242648491	QWXSWNPNLGZAGQ-OIRVYTLQSA-N	249.163	2.006	30	40	BEEB	in-vitro
COCC1(CN/C(O)=N/CC=C(C)C)CCC1	330032573	PGCVMFOCVMYEBR-UHFFFAOYSA-N	240.347	2.273	30	40	BEEB	
C#CCNC(=O)Cc1coc2cc(CC)ccc12	12592733	YNUDSSOIMAPETB-UHFFFAOYSA-N	241.290	2.287	30	40	BEEB	
N#CC1(NC(=O)CCNc2ccccc2)CCC1	63476912	NMJBNKUJGVVRPN-UHFFFAOYSA-N	243.310	2.051	30	40	BEEB	
C#Cc1cc(F)c(NC(=O)NC2CC2)c(F)c1	95977129	WMTPHVUNCXLQPV-UHFFFAOYSA-N	236.221	2.230	30	40	BEEB	
C[C@@H]1C[C@@H]2O[C@H]2CN1C(=O)OCc1ccccc1	200145192	PNXDCYNMWNKBAH-WXHSDQCUSA-N	247.294	2.185	30	40	BEEB	
CSC1=C2c3ccccc3C(=O)N2CCC1=O	1410109	DACCWKVNVWJQCQ-UHFFFAOYSA-N	245.303	2.147	30	40	BEEB	
CCC[C@H]1CCC(=C2C(=O)CCC2=O)O1	1556992	AFHDYMGMZUYZQT-QMMMGPOBSA-N	208.257	2.152	30	40	BEEB	biogenic
CC1CCN(C(=O)c2ccc(C#N)cc2)CC1	13012453	WWHQAKAFNKJIEY-UHFFFAOYSA-N	228.295	2.430	30	40	BEEB	
Nc1ccc(/C(=N/O)c2ccccc2)cc1	17159497	RDWLPUINBYVQAE-FYWRMAATSA-N	212.252	2.495	30	40	BEEB	
Cc1ccc(N2CCN([C@H](C)C#N)CC2)cc1	31666666	WCKYSSSMEOZWSD-CYBMUJFWSA-N	229.327	2.029	30	40	BEEB	
CCc1ccc(C(C)(C)C/N=C(/N)N(C)C)cc1	79918130	FUDWNMRSWQMFET-UHFFFAOYSA-N	247.386	2.403	30	40	BEEB	
Cc1cc(N/N=C2/CCn3cccc32)nc(C)n1	84114388	KQUVASBKJJPIRB-WJDWOHSUSA-N	241.298	2.115	30	40	BEEB	
C=CCN1C(=O)N/C(=C/c2ccccc2C)C1=O	409125675	AKKMVXOQGOLETP-FMIVXFBMSA-N	242.278	2.074	30	40	BEEB	
N#Cc1ccc(NCCc2ccccn2)nc1	19437853	JYIKWXLLTDGWMG-UHFFFAOYSA-N	224.267	2.003	30	40	BEEB	
CC(=O)Oc1c(C#N)cc(Cl)cc1[N+](=O)[O-]	20157699	YLNURFFUNRWYQY-UHFFFAOYSA-N	240.602	2.045	30	40	BEEB	
Cn1cc(C(=O)/C=C/c2ccc(C#N)cc2)cn1	49151395	QYCLZLBWTOLFRG-VOTSOKGWSA-N	237.262	2.188	30	40	BEEB	
CC(=O)/C=C/c1ccc(OCC#N)cc1	70586418	AXGPZOAHBUIRPQ-NSCUHMNNSA-N	201.225	2.191	30	40	BEEB	
C=C(C)CN1c2ccccc2[C@@H](C(N)=O)C[C@H]1C	71828126	JAMGHTHSNSMJGZ-YPMHNXCESA-N	244.338	2.430	30	40	BEEB	
CC(C)CN(CC#N)c1cccc(O)c1	81046736	FNWIOFLRYYFLBW-UHFFFAOYSA-N	204.273	2.378	30	40	BEEB	
CN(C)/C=C1/CCc2ccccc2C1=O	82545864	VRBKJBQDZLEAEM-LUAWRHEFSA-N	201.269	2.261	30	40	BEEB	
C=CCn1nc(C)c2cc([N+](=O)[O-])ccc21	89568183	SRVOBLPDGJTMES-UHFFFAOYSA-N	217.228	2.439	30	40	BEEB	
COc1ccc(Cl)cc1C#CCCCO	95631549	YWYLXMNFLJYBAI-UHFFFAOYSA-N	224.687	2.473	30	40	BEEB	
Cc1[nH]c(=O)c(C#N)cc1-c1ccc(C#N)cc1	4044	NMIRAZSAZYNODX-UHFFFAOYSA-N	235.246	2.094	30	40	BEEB	
N#CCC(=O)Nc1ccccc1Br	6336798	IBHCCLKPASINHW-UHFFFAOYSA-N	239.072	2.301	30	40	BEEB	
C[C@H](C#N)Sc1nc(C(C)(C)C)n[nH]1	36398422	MIHHXUKBAMGBPW-ZCFIWIBFSA-N	210.306	2.106	30	40	BEEB	
N#Cc1c(F)cccc1N1CCC[C@H](CCO)C1	69847192	SWBWQMASQNBQQO-LLVKDONJSA-N	248.301	2.296	30	40	BEEB	
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H]3CCCN3)O[C@@H]1C2	195885838	QWXSWNPNLGZAGQ-ROEYZRMQSA-N	249.163	2.006	30	40	BEEB	
Cc1nc(B2OC(C)(C)C(C)(C)O2)c(C)s1	306386626	SOJNTBICQZXGAW-UHFFFAOYSA-N	239.149	2.059	30	40	BEEB	
C[C@@H](C#N)OCC(Cl)(Cl)Cl	1083811005	LKEAIOLRZUYVEJ-BYPYZUCNSA-N	202.468	2.285	30	40	BEEB	
CNc1nc(-c2ccc(OC)c(C#N)n2)cs1	1776011120	NHFKFAOSSQBILG-UHFFFAOYSA-N	246.295	2.127	30	40	BEEB	
N#Cc1c(-c2ccccc2)noc1C/C=N/O	4038663	SQVBDJBZCFCNMS-VGOFMYFVSA-N	227.223	2.216	30	40	BEEB	
C=CCNC(=O)[C@@H]1C[C@@H]1c1ccccc1	5283080	YLBBQIPMAOIHFO-VXGBXAGGSA-N	201.269	2.092	30	40	BEEB	
CC(=O)C(=N\O)/C(C)=N/C1CCCCC1	6561892	DTLOZWTUVDIQEC-JERBJKNKSA-N	210.277	2.199	30	40	BEEB	
O=C1C=Cc2ccccc2/C1=N/Nc1ccccn1	18024661	RAXUMGMWXZYADR-SDXDJHTJSA-N	249.273	2.494	30	40	BEEB	
C#CCN1CCC[C@H]1c1cccc2c1OCCO2	66900063	UFTFEFIMPTVQIH-ZDUSSCGKSA-N	243.306	2.228	30	40	BEEB	
C=C[C@@H](CC(=O)OCC)NC(=O)OC(C)(C)C	72482000	FABLKMAUEJPLRY-VIFPVBQESA-N	243.303	2.019	30	40	BEEB	
CCc1ccc(O)c(NC(=O)C(C)(C)C#N)c1	74826713	GTNODESKSHZZEC-UHFFFAOYSA-N	232.283	2.443	30	40	BEEB	
CCOC(=O)[C@@H](C#N)/N=N/c1ccccc1	95861456	ZZAUOILIPHYSIL-WBNXYMAISA-N	217.228	2.226	30	40	BEEB	in-vitro
CN(C[C@H]1CCCOC1)c1ccc(C#N)cc1	107065753	WGCLUYBJQQMOST-CYBMUJFWSA-N	230.311	2.421	30	40	BEEB	
Cc1ccc(Cn2nc(C)c(C#N)c2N)cc1	127778876	PTNDSQXNYUADOI-UHFFFAOYSA-N	226.283	2.002	30	40	BEEB	
CC[C@H](CC#N)OC(=O)c1cncc(F)c1	187981167	GLISNEYXQXSJRW-SNVBAGLBSA-N	222.219	2.070	30	40	BEEB	
CC(C)=CCC/N=C(/N)NCC1CCC1	252508472	XNTUDFNNHVGLJZ-UHFFFAOYSA-N	209.337	2.047	30	40	BEEB	
N#CCC(=O)c1cccc(C(F)(F)F)n1	398571465	IYJBRDMIMXDHGX-UHFFFAOYSA-N	214.146	2.197	30	40	BEEB	
CCOP(=O)(OCC)O[C@H](C)C[C@H]1CO1	1568636	DAGYWNCBDAUDOB-BDAKNGLRSA-N	238.220	2.362	30	40	BEEB	
Cc1ccsc1/C=N/n1c(C)nnc1S	5730829	HYZDCSGUOUHRJK-BJMVGYQFSA-N	238.341	2.127	30	40	BEEB	
C/C(=N\O)C(C)(C)S(=O)(=O)c1ccccc1	19681022	CIEIGDHFDRLFJM-FMIVXFBMSA-N	241.312	2.089	30	40	BEEB	
CC(=O)N(C)c1oc(-c2ccccc2)nc1C#N	32620476	OSPTYNTWKNLDKM-UHFFFAOYSA-N	241.250	2.196	30	40	BEEB	
O=C(O)C#Cc1ccc(Cl)c(Cl)c1	47218884	PKOMUHWZSKQLMP-UHFFFAOYSA-N	215.035	2.430	30	40	BEEB	
CCOC(=O)c1cc(C#N)cnc1C(C)(C)C	96515763	CWIJSWVBKIJRGP-UHFFFAOYSA-N	232.283	2.427	30	40	BEEB	
C=C[C@@]1(O)CCC[C@@]2(C)C(=O)CC[C@@]12C	1642223	JBJFXAFSWSKQET-YNEHKIRRSA-N	208.301	2.463	30	40	BEEB	
CN(C)c1oc(COc2ccccc2)nc1C#N	4333093	CQNDOALFOVKBRI-UHFFFAOYSA-N	243.266	2.191	30	40	BEEB	
CCOC(=O)/C(=C\c1ccccc1)C(C)=O	4759303	AYZGINZXVVKWKV-XFXZXTDPSA-N	218.252	2.222	30	40	BEEB	
O/N=C1\[C@H]2CC[C@@H]1CC[C@@H]2N1CCCCC1	4950510	DNJLSRXQFNVVOH-KTURUGRZSA-N	222.332	2.491	30	40	BEEB	
Cc1nnc(SCc2ccc(C#N)cc2)n1C	4966585	GSJNUNQMASSVFI-UHFFFAOYSA-N	244.323	2.288	30	40	BEEB	
C=C(Br)CN1CCCC[C@H]1[C@@H](C)O	69738346	WFRBMWGCVNAFEP-ZJUUUORDSA-N	248.164	2.130	30	40	BEEB	
C=CCN(CC=C)C(=O)Cc1ccccc1O	78992695	GMIWUAYFKBTKPE-UHFFFAOYSA-N	231.295	2.135	30	40	BEEB	
C=CCNc1ccc(Cl)cc1C(=O)NC	89104064	LMFFLCBVTGCCFW-UHFFFAOYSA-N	224.691	2.298	30	40	BEEB	
COc1ccc(C#CC2(O)CCCC2)cc1OC	95631947	JRKXCZFNOSZJEG-UHFFFAOYSA-N	246.306	2.360	30	40	BEEB	
CCCCCCCC(=O)NCCCC(=O)O	100619985	VPSVFGVVDYMKMK-UHFFFAOYSA-N	229.320	2.328	30	40	BEEB	in-vitro
C=CCO[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12	101015740	FBOXKELXQKWVGV-DJZSBQJZSA-N	206.285	2.001	30	40	BEEB	
CC(=O)Nc1ccc(C=C(C(C)=O)C(C)=O)cc1	492423	XXZADLFGGTXTKD-UHFFFAOYSA-N	245.278	2.206	30	40	BEEB	
CS[C@@H](C)C(=O)C1=C(O)c2ccccc2C1=O	2692938	WCXLLQDNYXOHJW-ZETCQYMHSA-N	248.303	2.473	30	40	BEEB	
CCC[C@H]1CC(=O)C=C(C)[C@H]1C(=O)OC	4024573	GJKGEHSROKDRLN-GXSJLCMTSA-N	210.273	2.111	30	40	BEEB	biogenic
CC(=O)C(=CNc1cccc(C#N)c1)C(C)=O	4235460	YEFUVBSQOFKIIH-UHFFFAOYSA-N	228.251	2.032	30	40	BEEB	biogenic
Cn1cccc1C(=O)Nc1ccc(CC#N)cc1	12977776	JSPOYNKMDHVKBW-UHFFFAOYSA-N	239.278	2.343	30	40	BEEB	
CC[C@@H]1CN(Cc2ccc(C#N)cc2)CCO1	35216058	FPSBBFMEQDRWHW-CQSZACIVSA-N	230.311	2.169	30	40	BEEB	
Cc1nc(N(C)C)c(C#N)c(C)c1Cl	35326351	MGVHOYBAOLXFNR-UHFFFAOYSA-N	209.680	2.290	30	40	BEEB	
C=CCNC(=O)c1ccc(C(F)(F)F)nc1	36397040	SMEGYYWCEOWGRP-UHFFFAOYSA-N	230.189	2.016	30	40	BEEB	
CCCN1CC[C@@H](CNc2ncccc2C#N)C1	97159667	DRQPVNDWRAVHEH-LBPRGKRZSA-N	244.342	2.097	30	40	BEEB	
C=CCNc1ccc(N)cc1C(=O)OCC	225455093	CWHYMZQXKUNYQV-UHFFFAOYSA-N	220.272	2.043	30	40	BEEB	
C#CC[C@H](C)NC(=O)N[C@@H](CC)CC=C	252482464	DGHBNRPTYSYZMU-QWRGUYRKSA-N	208.305	2.052	30	40	BEEB	
C=CCNC(=O)c1snnc1-c1ccccc1	4014231	YUVSHPBYHGKZJB-UHFFFAOYSA-N	245.307	2.121	30	40	BEEB	
C=CCNC1=NN=C(c2cccs2)CS1	8233046	UNGFLNRXPWKARS-UHFFFAOYSA-N	237.353	2.331	30	40	BEEB	
C=CCNC(=O)[C@H](CC)Oc1ccc(OC)cc1	11636991	AVTBCRHUATZZDI-ZDUSSCGKSA-N	249.310	2.155	30	40	BEEB	
CC(=O)c1cc(C#N)c(N2CCCC2)nc1C	20218932	AJSPMRMCRGNSHE-UHFFFAOYSA-N	229.283	2.065	30	40	BEEB	
N#CCCN1CCN(c2ccc(Cl)cc2)CC1	36723733	PFMBBJQOEKPPFX-UHFFFAOYSA-N	249.745	2.376	30	40	BEEB	
N#Cc1cccc(NC(=O)NCc2ccoc2)c1	47705815	ZMEYKEZPMABVQE-UHFFFAOYSA-N	241.250	2.473	30	40	BEEB	
C[C@H]1C[C@@H]1C(=O)Nc1sccc1C#N	60391877	RCASAOYLEZJIAA-XPUUQOCRSA-N	206.270	2.214	30	40	BEEB	
C#CC[C@H](C)OC(=O)c1ccc(COC)cc1	83790410	JHEZWUYFAKMHMI-NSHDSACASA-N	232.279	2.402	30	40	BEEB	
CC(C)OCC[C@@H](C#N)NC(=O)OC(C)(C)C	95883584	QTPPAWBAUSEZNG-JTQLQIEISA-N	242.319	2.218	30	40	BEEB	
C=CCNC(=O)c1conc1-c1ccccc1	225870509	BYSXZEQUFLVTOS-UHFFFAOYSA-N	228.251	2.257	30	40	BEEB	
CCCCc1nc(SCC)nc(N)c1C#N	225892643	JIYQPNYIINSHSK-UHFFFAOYSA-N	236.344	2.385	30	40	BEEB	
N#C[C@H]1CNC[C@H]1c1ccc(Cl)cc1	259835540	XVELRIRIOAPYDD-ONGXEEELSA-N	206.676	2.167	30	40	BEEB	
CCCCc1[nH]c(=O)c(C#N)c2c1CCCC2	8672075	JXWHYNVISYCBCO-UHFFFAOYSA-N	230.311	2.468	30	40	BEEB	
C#CCNC(=O)c1ccccc1C(F)(F)F	41636241	JPPJTMNSXKNQOX-UHFFFAOYSA-N	227.185	2.068	30	40	BEEB	
C=CCN1CCCN(Cc2cccs2)CC1	48060091	HQQSLQRSIYFUCJ-UHFFFAOYSA-N	236.384	2.442	30	40	BEEB	
C[C@@H](CO)SCc1ccc(F)cc1C#N	79100586	VFCOMIRAEQRYOC-QMMMGPOBSA-N	225.288	2.311	30	40	BEEB	
CC(=O)n1ccc2cc(C[C@@H](C)N)cc(C#N)c21	85343634	DNFHMDAQSKREOD-SECBINFHSA-N	241.294	2.063	30	40	BEEB	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](C#N)C1	149926843	LHUKLMWDVACRKQ-IUCAKERBSA-N	210.277	2.203	30	40	BEEB	
CCCCn1nc(C(F)(F)F)c(C#N)c1N	225831935	MLXBFBZLVHGUGW-UHFFFAOYSA-N	232.209	2.156	30	40	BEEB	
N#C/C(=N\c1ccccn1)N1CCCCC1	4235227	QBAHJMNBNGKYTD-NTCAYCPXSA-N	214.272	2.121	30	40	BEEB	
Cc1ccccc1/C=N/OCC(=O)NC(C)(C)C	5406510	SUPUZFWQWLGASJ-OQLLNIDSSA-N	248.326	2.260	30	40	BEEB	
CCc1n[nH]c(=S)n1/N=C/c1cccs1	5410350	GPZVSADKMICNBK-UXBLZVDNSA-N	238.341	2.447	30	40	BEEB	
C=CCNC(=O)[C@@H](C)Oc1ccc(C)c(C)c1	8500010	TTZRCWPPPLYVIE-GFCCVEGCSA-N	233.311	2.373	30	40	BEEB	
N#C[C@H](c1ccccc1Cl)N1CCOCC1	19934374	WCGTVEDYSDLRPA-GFCCVEGCSA-N	236.702	2.237	30	40	BEEB	
C=CCn1c(=S)[nH]c2ccc(F)cc2c1=O	21949735	VWZDUGUYSYIQPW-UHFFFAOYSA-N	236.271	2.384	30	40	BEEB	
COC(=O)c1ccc2[nH]cc(CC#N)c2c1	26894218	VLFBRVZBFMLNAS-UHFFFAOYSA-N	214.224	2.021	30	40	BEEB	
CC(C)(C)OC(=O)N1CCC([C@@H]2CO2)CC1	66309366	MHJCAROLVBMINS-JTQLQIEISA-N	227.304	2.032	30	40	BEEB	in-vitro
C=CCNC(=O)Nc1ccccc1N(C)C	69418936	PUABOYSIOXBLLX-UHFFFAOYSA-N	219.288	2.060	30	40	BEEB	
C[C@@H]1CCCN(C(=O)C2(C#N)CCC2)CC1	83795323	LNOSRHZKDDPGRE-LLVKDONJSA-N	220.316	2.329	30	40	BEEB	
COc1ccc(-n2cccc2/C=N\O)cc1OC	104181240	YZBXKWYECFMNGF-ZROIWOOFSA-N	246.266	2.303	30	40	BEEB	
CCNC(=NCc1ccc(CC)s1)NCC	252494044	NJLDNQGBYZEEKP-UHFFFAOYSA-N	239.388	2.386	30	40	BEEB	
N#Cc1cccc2[nH]nc(Br)c12	14986022	FMBYTIGGQXFBKG-UHFFFAOYSA-N	222.045	2.197	30	40	BEEB	in-vitro
O=CCc1ccc(OC(F)(F)F)cc1	78434591	BTDPLBOMIMEMKB-UHFFFAOYSA-N	204.147	2.327	30	40	BEEB	
O=C1C=C(C(=O)OCc2ccccc2)CC1	196390571	AVVHRPJSUYISEN-UHFFFAOYSA-N	216.236	2.019	30	40	BEEB	
Cc1c(C(=O)O)cccc1-n1cccc1C#N	223742213	XCLMYYXUNYBQRU-UHFFFAOYSA-N	226.235	2.356	30	40	BEEB	
CCOC(=O)C[C@H]1C[C@]2(O[C@H]2C)C1(C)C	1627018	CCKJKTZDPPVNKB-HOTUBEGUSA-N	212.289	2.143	30	40	BEEB	
N#Cc1ccc(C(=O)O[C@@H]2CCCCC2=O)cc1	3297459	NFLYAQOTVDFJKE-CYBMUJFWSA-N	243.262	2.227	30	40	BEEB	
Cc1nn(/N=C/c2ccccc2)c(C)c1[N+](=O)[O-]	5360604	YHEFLWQCVKELFD-MDWZMJQESA-N	244.254	2.290	30	40	BEEB	
COC(=O)[C@@H]1O[C@]1(C)c1cc(C)ccc1C	59442353	GJQNNRMMLVFUHC-WCQYABFASA-N	220.268	2.090	30	40	BEEB	
N#C[C@@H](C(=O)COC1CCCC1)c1ccccn1	76321402	OIVGJHITKVAEIR-GFCCVEGCSA-N	244.294	2.217	30	40	BEEB	
C#C[C@@H](C)OC(=O)c1cccc(COC)c1	96442445	ITODXFOJEUUAHW-SNVBAGLBSA-N	218.252	2.012	30	40	BEEB	
C=CCC[C@@](C)(O)C#CCN1CCCCC1	2474315	WNZDGIKWEQJLNU-CQSZACIVSA-N	221.344	2.193	30	40	BEEB	
C#C[C@@]1(O)c2ccccc2C=Cc2ncccc21	5409824	HOWPFSRCISEIJK-MRXNPFEDSA-N	233.270	2.435	30	40	BEEB	
CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1	68241114	BLFIEHHVECUJTB-QWHCGFSZSA-N	246.285	2.301	30	40	BEEB	
CC1(C)CN(CC#N)CCN1Cc1ccccc1	69780345	KPBURQNMQKXGCB-UHFFFAOYSA-N	243.354	2.106	30	40	BEEB	
N#Cc1ccc(F)c(Br)c1O	71790054	YURVCKKUYLNAFP-UHFFFAOYSA-N	216.009	2.165	30	40	BEEB	in-vitro
CCC[C@]1(C)O[C@@]1(CC)C(=O)OCC	86166159	VKLPBAOTRPVPIY-QWRGUYRKSA-N	200.278	2.287	30	40	BEEB	
C=CCNc1nc(C(=O)OC(C)C)cs1	95947316	RVWGPWYHYFUZSY-UHFFFAOYSA-N	226.301	2.306	30	40	BEEB	
C#CCCCCOC(=O)c1cncc(F)c1	190218209	FVPQDDUNIOBCNN-UHFFFAOYSA-N	221.231	2.181	30	40	BEEB	
CC1(O)CCC(Nc2ccc(C#N)nc2)CC1	195535390	NECRDLRNYDYDFQ-UHFFFAOYSA-N	231.299	2.059	30	40	BEEB	
CCc1c(C=O)cc(C#N)n1-c1cccc(C)n1	225304270	TWPIFTCUBSVGPP-UHFFFAOYSA-N	239.278	2.427	30	40	BEEB	
C[C@@H]1C[C@@H]2O[C@H]2[C@@H](C)N1Cc1ccccc1	242677051	SWOCKUQKQLZKFN-RFHZTLPTSA-N	217.312	2.437	30	40	BEEB	
CCOCCC/N=C(/O)N[C@@H]1CCC[C@@H](C)C1	330032874	SSZIPQMAOJWDMK-VXGBXAGGSA-N	242.363	2.495	30	40	BEEB	
CC1=C(Cl)C(=O)C(Cl)=C(C)C1=O	1677155	FPSIGQVXMAGDIY-UHFFFAOYSA-N	205.040	2.164	30	40	BEEB	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)CC[C@H]12	17106517	SOEFILJAGJAINE-DGFSRKRXSA-N	244.290	2.340	30	40	BEEB	biogenic,in-vitro
CCC(=O)[C@@H](C)Sc1cc(C#N)ccn1	95953011	OULDYUAWIYEJJR-MRVPVSSYSA-N	220.297	2.413	30	40	BEEB	
COc1cc([C@H](C)NCC#N)ccc1F	96491865	AMOJEPJYGOKWIS-QMMMGPOBSA-N	208.236	2.008	30	40	BEEB	
CC1=C[C@H]2[C@H]1[C@@H]1C=C[C@@H]2C(C#N)(C#N)C1(C#N)C#N	101044329	HABBFKJMEGFPHD-VOAKCMCISA-N	246.273	2.062	30	40	BEEB	
C=CC(=O)c1ncc(-c2cccnc2)o1	103420061	RQPJYXGEVIZWBX-UHFFFAOYSA-N	200.197	2.105	30	40	BEEB	
CC1(C)OB(C2=C[C@@H]3CCCN3CC2)OC1(C)C	1083103458	DWNOKEULJKKCPV-LBPRGKRZSA-N	249.163	2.412	30	40	BEEB	
C=C(Cl)CN1C(=O)c2ccccc2C1=O	1720519	JXFUDLLHMCDKFS-UHFFFAOYSA-N	221.643	2.035	30	40	BEEB	
CC1=C/C(=N\OC(=O)c2ccco2)C(C)=CC1=O	4523863	MCUQXEBRZICFGC-GXDHUFHOSA-N	245.234	2.268	30	40	BEEB	
O/N=C/c1ccccc1I	4592022	GMTNHHUZFYASKV-WEVVVXLNSA-N	247.035	2.099	30	40	BEEB	
CC(C)C/C=C\C(=O)CC(=O)OC(C)C	31688732	XWQHVQXTZJHLQT-ALCCZGGFSA-N	212.289	2.500	30	40	BEEB	
N#C[C@H]1CCN(Cc2ccccc2)[C@@H](C#N)C1	31772201	XOPXNBGODUTESL-UONOGXRCSA-N	225.295	2.314	30	40	BEEB	
Cc1nc(/C=C/C(=O)N(C)C[C@H](C)C#N)cs1	49424876	ASTDKIGIKAETPB-XNPJLODASA-N	249.339	2.083	30	40	BEEB	
C=C(Cl)CN1CCCC[C@@H]1[C@H](O)CC	76325393	SEAKPTHNCAOOEA-GHMZBOCLSA-N	217.740	2.364	30	40	BEEB	
Cc1nn(C[C@@H]2CCC[C@@H](C)C2)c(N)c1C#N	96005620	BFTQXENXJHINCE-MWLCHTKSSA-N	232.331	2.472	30	40	BEEB	
CN(N[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2)c1ccccc1	257345271	IVOVNBLLTFKAJN-KBYGYVQYSA-N	245.326	2.256	30	40	BEEB	
O=C[C@@H]1CCc2cc3c(c([N+](=O)[O-])c21)CCC3	2049305486	TUCHFPYJZLIDNB-JTQLQIEISA-N	231.251	2.312	30	40	BEEB	
N#C[C@]1(Nc2ccccc2)C(=O)Nc2ccccc21	549693	AUUPJFHVBZXKHL-OAHLLOKOSA-N	249.273	2.470	30	40	BEEB	
N#C[C@@H]1C2CCC(CC2)[C@@H]1N1CCCC1	1603944	XPSZDEUMYCMSAL-TUUUFIMRSA-N	204.317	2.411	30	40	BEEB	
CCCCCCCCC(=O)NCCOC	1623562	OVDUOLYGCOHHGV-UHFFFAOYSA-N	215.337	2.500	30	40	BEEB	
C[C@H]1CCCCC12C(C#N)(C#N)C2(C#N)C#N	4974577	AYTCZWVPUPCFAX-JTQLQIEISA-N	224.267	2.264	30	40	BEEB	
CC#CCCC(=O)Nc1ccc(OC)cc1	5725945	XMUMRWDNKBXCEK-UHFFFAOYSA-N	217.268	2.437	30	40	BEEB	
C[C@@H]1CCCCN1Cc1ccc(/C(N)=N/O)cc1	19474051	MGQVTIUANPLABC-LLVKDONJSA-N	247.342	2.156	30	40	BEEB	
Cc1cs/c(=N\N=C/c2ccccc2)[nH]1	31649526	ISWPMJHILWYVLQ-GHXNOFRVSA-N	217.297	2.319	30	40	BEEB	
CC(=O)C[n+]1cccc2cc(Cl)ccc21	36382720	IULMPEUPDGGDEP-UHFFFAOYSA-N	220.679	2.370	30	40	BEEB	
N#Cc1ccc(N[C@H](CO)c2ccccc2)nc1	63001580	VOFXOHWEEYOEJD-CYBMUJFWSA-N	239.278	2.099	30	40	BEEB	
CN(C[C@@H]1CCOC1)c1cccc(F)c1C#N	75094630	ANWCXOIYGDVRGU-JTQLQIEISA-N	234.274	2.170	30	40	BEEB	
C/C=C/C(=O)c1ccc(CN2CCOC2=O)cc1	89211806	HRGBQPVQHDTLEL-NSCUHMNNSA-N	245.278	2.398	30	40	BEEB	
N#CC1(c2nc([C@@H]3CCCCCN3)no2)CCC1	96001561	OTOMFYFCUZPTOG-JTQLQIEISA-N	246.314	2.220	30	40	BEEB	
C=CCCC(=O)Nc1c(O)cccc1F	96436565	OESQKJLRWZWMCB-UHFFFAOYSA-N	209.220	2.436	30	40	BEEB	
O=CCC(=O)c1ccc(F)c(Cl)c1	101839685	YASDCBVJFFQHEP-UHFFFAOYSA-N	200.596	2.251	30	40	BEEB	
C=C[C@H](C)OC(=O)c1cccc(C#N)c1	187640743	KBZNKINEMVVOTJ-VIFPVBQESA-N	201.225	2.290	30	40	BEEB	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]2[C@@H]1C#N	260413570	PSRUWZUGGVOBHB-BBBLOLIVSA-N	222.288	2.155	30	40	BEEB	
CC(C)OC(=O)[C@@H]1O[C@@]1(C)c1ccccc1	1694415	AHOWSQVASCNCPZ-AAEUAGOBSA-N	220.268	2.252	30	40	BEEB	
Cn1cc(/C=C/C(=O)c2ccc(F)cc2)cn1	6828134	AKCGGLRJGBFAPH-FARCUNLSSA-N	230.242	2.455	30	40	BEEB	
CCO/N=C/c1cc2ccccc2nc1O	17696166	LMJVKHALPWEOJY-MDWZMJQESA-N	216.240	2.311	30	40	BEEB	
CC(C)Oc1ccccc1/C=N\N=C(\N)S	33347059	WTLXONHUZHMGPU-QPEQYQDCSA-N	237.328	2.052	30	40	BEEB	
C=CCCC(=O)Nc1ccc(C(=O)O)cc1	54399321	PBCQLWHXIUCLQI-UHFFFAOYSA-N	219.240	2.290	30	40	BEEB	
Cc1cnoc1C(=O)Nc1cccc(C#N)c1	72306850	NFJDZIPANSTXNL-UHFFFAOYSA-N	227.223	2.107	30	40	BEEB	
C=CCCC(=O)Nc1ccc(C)cc1C(=O)NC	78189871	HGMKDNNGZUNZKH-UHFFFAOYSA-N	246.310	2.259	30	40	BEEB	
CC(C)CS[C@@H](C(N)=O)c1ccc(C#N)cc1	79358848	LCCROZPVBKHSLZ-GFCCVEGCSA-N	248.351	2.474	30	40	BEEB	
C[C@]1(/[N+]([O-])=C/c2ccco2)CCCCC1=O	2285912	FXFARYDDROZDQG-VWLVURMCSA-N	221.256	2.111	30	40	BEEB	
CC(C)(C=O)CN1C[C@H](c2ccccc2)CC1=O	3159805	QMLLUZGYPFTVKJ-CYBMUJFWSA-N	245.322	2.228	30	40	BEEB	
C[C@@H](Sc1nc2c(cc1C#N)CCC2)C(=O)O	4451123	LSHLXUATXFAKOS-SSDOTTSWSA-N	248.307	2.007	30	40	BEEB	
O=C(/C(=C/O)C(F)(F)F)C(F)(F)F	4579483	IAHLCSGMFNQPNF-UPHRSURJSA-N	208.057	2.122	30	40	BEEB	
Cc1ccc(C(=O)C[n+]2ccccc2)c(C)c1	4671207	BQNSDTNTMCAHAC-UHFFFAOYSA-N	226.299	2.474	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@H]3C[C@@H]12	100037352	AGIQIKMGJVLKMA-RLPMIEJPSA-N	248.322	2.500	30	40	BEEB	
CC(=O)/C=C(O)/C=C/c1ccc(O)cc1	100067301	IWINXMWZYVGFKC-JHLWKMQHSA-N	204.225	2.436	30	40	BEEB	biogenic,in-vitro
C/C(=N\O)c1c(C)nc2cc(C)ccn12	100914613	QQZQHRIZIKATNW-UKTHLTGXSA-N	203.245	2.149	30	40	BEEB	
Cc1ccc(Cc2noc(N)c2C#N)cc1	225849533	NKWAIJPPIMXSNQ-UHFFFAOYSA-N	213.240	2.028	30	40	BEEB	
COc1ccc(/C(=N\N)C(C)(C)C)cc1	1559153	SAOJIYINYDNITO-SDNWHVSQSA-N	206.289	2.404	30	40	BEEB	
CN(C)C(SCc1ccccc1)=[N+](C)C	5217336	IKLNGTIJWWKSEG-UHFFFAOYSA-N	223.365	2.110	30	40	BEEB	
C#CCNC(=O)N[C@@H](C)c1ccc(OCC)cc1	32862891	DBOOQAMHYOZWFT-NSHDSACASA-N	246.310	2.079	30	40	BEEB	
N#CCC(=O)c1ccc(N2CCCC2)cc1	32911368	MQEWNXVQQGJDKO-UHFFFAOYSA-N	214.268	2.383	30	40	BEEB	
C=CCN(CC=C)C(=O)c1ccc(C(=O)O)cc1	35347361	WBCIWABRUWSFOF-UHFFFAOYSA-N	245.278	2.199	30	40	BEEB	
CC[C@@H](C)NC(=O)Nc1cc(C#N)ccc1OC	50107653	URXYKYYMBMDNND-SECBINFHSA-N	247.298	2.487	30	40	BEEB	
N#Cc1ccc(N[C@H]2CCC[C@@H]2C(=O)O)cc1	84020459	PXCUWMPJAMCYFL-RYUDHWBXSA-N	230.267	2.223	30	40	BEEB	
C#C[C@@H](C)OC(=O)c1ccc2ncccc2c1	89368570	JYWKWRHQAGHMKG-SNVBAGLBSA-N	225.247	2.413	30	40	BEEB	
C=C(C)CN[C@H](CCO)C1CCCCC1	97048966	MCGJSTVFRAZEFX-CYBMUJFWSA-N	211.349	2.483	30	40	BEEB	
Cc1ncc(/C=N\O)n1Cc1ccccc1	104156586	SXQUUVZSSFULCM-ZSOIEALJSA-N	215.256	2.048	30	40	BEEB	
CC1=CC(=C2C(=O)c3ccccc3C2=O)NC=C1	104230834	KQEICYCXSCWXNL-UHFFFAOYSA-N	237.258	2.383	30	40	BEEB	
COc1cc(Br)c(F)cc1C#N	238449744	MTPHGRBYHYORPO-UHFFFAOYSA-N	230.036	2.468	30	40	BEEB	
C=CC[C@@H](CC)NC(=O)N[C@H]1CCSC1	253427181	WWJXEMDDZSVSFJ-ZJUUUORDSA-N	228.361	2.146	30	40	BEEB	
N#Cc1cncc(Oc2cccc(N)c2)c1	685937370	HIXQFQONKFJGKP-UHFFFAOYSA-N	211.224	2.328	30	40	BEEB	
CCOC(=O)[C@]12CCCC1=CC(=O)CC2	1715878	BNROREXUPUDIJE-LBPRGKRZSA-N	208.257	2.009	30	40	BEEB	
O=C(O)C[n+]1ccccc1/C=C\c1ccccc1	4895961	FGTXITMYFQLXMJ-KTKRTIGZSA-O	240.282	2.229	30	40	BEEB	
O=C1NC2=C(C(=O)CCC2)[C@H](c2ccccc2)N1	5738162	CWJIPAGNXXXBNP-ZDUSSCGKSA-N	242.278	2.048	30	40	BEEB	
CCOP(=O)(OCC)/C(CC)=N\O	17431075	KVMJAAQWDSXDJW-FPLPWBNLSA-N	209.182	2.450	30	40	BEEB	
C=CCN1CCc2cc([N+](=O)[O-])ccc2C1	34452887	DPVGSWTWRZBFLD-UHFFFAOYSA-N	218.256	2.139	30	40	BEEB	
CCOC(=O)[C@H](C#N)c1ccccc1CC	39101998	UEHBXIDBYDPONT-GFCCVEGCSA-N	217.268	2.419	30	40	BEEB	
COCCC(=O)[C@@H](C#N)c1ccccc1F	49671708	QEQAQCMGMADAES-JTQLQIEISA-N	221.231	2.038	30	40	BEEB	
C=CCSc1nnc(NC2CC2)s1	60721339	KNASLMRTNSSQFN-UHFFFAOYSA-N	213.331	2.391	30	40	BEEB	
C#CCNC(=O)N1C[C@H](C)[C@@H]1c1ccccc1	72302934	WWYMWDLBILCGQJ-WCQYABFASA-N	228.295	2.022	30	40	BEEB	
N=C(/C(F)=C(/N)C(F)(F)F)C(F)(F)F	100420049	NSPGYANHJLMYBV-VSGFZJIDSA-N	224.079	2.271	30	40	BEEB	
CC#CCSCc1ccc(C(=O)NC)cc1	166692888	XARYQFYIDFMTCQ-UHFFFAOYSA-N	233.336	2.303	30	40	BEEB	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB([C@H]3CCCN3)O[C@]12C	242648406	QWXSWNPNLGZAGQ-LARJDALCSA-N	249.163	2.006	30	40	BEEB	
N#Cc1cc2c(nc1O[C@H]1CCSC1)CCC2	585651313	CJPCRJMDMUBSDD-NSHDSACASA-N	246.335	2.326	30	40	BEEB	
CC(C)(C)OC(=O)N1CC2(CC[C@@H]2C#N)C1	953067606	MEDWOZIEVLAJCJ-SECBINFHSA-N	222.288	2.157	30	40	BEEB	
C=CCNC(=O)c1cc2ccccc2[nH]1	1907228	FFDJJUCLIWDTCS-UHFFFAOYSA-N	200.241	2.084	30	40	BEEB	
CC(=O)Oc1ccc(N=C2C=CC(=O)C=C2)cc1	4284438	XAFOVULQFHVXSZ-UHFFFAOYSA-N	241.246	2.380	30	40	BEEB	
C[C@H](C#N)Sc1nnc(-c2ccco2)n1C	4924244	DROGMQCBAHXQQX-SSDOTTSWSA-N	234.284	2.079	30	40	BEEB	
CC(C)=NNS(=O)(=O)c1ccc(Cl)cc1	5382946	TXCUNSYHDXXNOK-UHFFFAOYSA-N	246.719	2.014	30	40	BEEB	
N#C[C@@H](N)c1cccc(C(F)(F)F)c1	22220199	FHVQEYWIQPXYAB-MRVPVSSYSA-N	200.163	2.229	30	40	BEEB	in-vitro
CCNC(=O)c1c(C)oc(-n2cccc2)c1C#N	32738576	SXARBLIJIJYDCM-UHFFFAOYSA-N	243.266	2.000	30	40	BEEB	
C=CCCC(=O)NCc1cc(C)oc1C	70640319	OTEFJMKNUUYLHL-UHFFFAOYSA-N	207.273	2.479	30	40	BEEB	
C=CCN(CC(OC)OC)c1ccccc1	96012825	DLOYONSPIWDIBD-UHFFFAOYSA-N	221.300	2.298	30	40	BEEB	
CC#CCOc1ccccc1NC(=O)C1CC1	97144596	ILOWEZZDUYDBJJ-UHFFFAOYSA-N	229.279	2.437	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](CCC(C)=O)[C@H]3C[C@@H]12	103636068	AGIQIKMGJVLKMA-KMCWBVRRSA-N	248.322	2.500	30	40	BEEB	biogenic
N#CCC[C@H]1CCC(=O)N1Cc1ccccc1	206828884	XVRYIQUSKDGFBZ-ZDUSSCGKSA-N	228.295	2.481	30	40	BEEB	
C=CCNc1ccc(N)cc1C(=O)NC(C)C	225455448	URPLHKSMOJICBO-UHFFFAOYSA-N	233.315	2.005	30	40	BEEB	
CC1=CC(=O)C2=C(C)CC[C@H]3[C@H](OC(=O)[C@@H]3C)[C@H]12	238759513	BJPSSVHNEGMBDQ-MHWZDGSBSA-N	246.306	2.420	30	40	BEEB	biogenic
CC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12	586518	BJPSSVHNEGMBDQ-XYHOJCAOSA-N	246.306	2.420	30	40	BEEB	
Cc1onc(C#N)c1C(=O)N(C)c1ccccc1	1382370	FCSAJKUHHIRICI-UHFFFAOYSA-N	241.250	2.131	30	40	BEEB	
CS/C(S)=N/N=C/c1cccn1C	6494669	IZYAGOBZISJZPV-RMKNXTFCSA-N	213.331	2.008	30	40	BEEB	
Cc1c(/C=C/c2ccsc2)n[nH]c(=O)c1C#N	7324801	JIFPYBCABJRYSC-NSCUHMNNSA-N	243.291	2.182	30	40	BEEB	
CCN/C(S)=N\N=C/[C@H]1CC=CCC1	16844318	WLNFMELKVVEJJS-RILYUOAZSA-N	211.334	2.224	30	40	BEEB	
CCOC(=O)[C@H]1O[C@@]1(C)c1ccc(C)cc1	33839275	RJQNJKOCFCXTHZ-YPMHNXCESA-N	220.268	2.172	30	40	BEEB	endogenous,in-man
CCO[C@H](C)C(=O)Nc1ccc(CC#N)cc1	40093223	NQAMYLTXOHTIKM-SNVBAGLBSA-N	232.283	2.116	30	40	BEEB	
C[n+]1ccc(/C(O)=N/c2ccccc2)cc1	54106066	MUJRKENZZPSDKS-UHFFFAOYSA-O	213.260	2.147	30	40	BEEB	
CN/C(=N/Cc1cccs1)NCc1ccco1	65520120	XWIHGGRBKYWSML-UHFFFAOYSA-N	249.339	2.206	30	40	BEEB	
C#CCN(Cc1cccs1)C[C@@H]1CCCO1	65621861	JDQWXZAZPITUFQ-LBPRGKRZSA-N	235.352	2.362	30	40	BEEB	
N#Cc1ccc(N2C[C@H]3CC=CC[C@H]3C2)nc1	78371901	OXNBFIJWWFWEGK-BETUJISGSA-N	225.295	2.356	30	40	BEEB	
CN(C)[C@]12CCC[C@@H](C1)C1=C(CCCC1=O)O2	100360561	FJFQCTYOTGXAJY-HZMBPMFUSA-N	235.327	2.472	30	40	BEEB	
COc1cccc2c1C(=O)C=C(C)C2=O	385666	ITNOIFSYUBMQKB-UHFFFAOYSA-N	202.209	2.021	30	40	BEEB	biogenic
N#C[C@@]12CCCC[C@@H]1C[C@H]1CCC[C@@]1(C#N)N2N	19168873	LPUCJFQBIRHODF-MQYQWHSLSA-N	244.342	2.081	30	40	BEEB	
COc1ccc(C#CBr)cc1	32299380	LKTYRDOTIUSCDP-UHFFFAOYSA-N	211.058	2.399	30	40	BEEB	
COc1ccc(C2=NO[C@@H](CC#N)C2)cc1	34929237	TUEHDDVEHOZPJV-NSHDSACASA-N	216.240	2.102	30	40	BEEB	
Cc1nc(CNc2ncccc2C#N)cs1	42109089	HBVNCBNSPNPHFZ-UHFFFAOYSA-N	230.296	2.330	30	40	BEEB	
N#Cc1cccc(-c2nc(C(=O)O)cs2)c1	83357216	PAPHOPWPRWXXAQ-UHFFFAOYSA-N	230.248	2.380	30	40	BEEB	
Cc1cccc(N/N=C2/C=NC(=N)S2)c1	100561032	DPXDGXWZEHJMGQ-HUEGNABJSA-N	218.285	2.473	30	40	BEEB	
CC(C)(C)/[N+]([O-])=C/c1ccc([N+](=O)[O-])cc1	1590215	PITQLPMGJWCDRA-WQLSENKSSA-N	222.244	2.323	30	40	BEEB	
Cc1cccc(C(=O)ON=C2C=CC(=O)C=C2)c1	3121145	MNTVUAGHWWBMRP-UHFFFAOYSA-N	241.246	2.203	30	40	BEEB	
CC(C)c1ccc(-c2nnn(CCC#N)n2)cc1	4183748	RWCZHIQXMLCAJC-UHFFFAOYSA-N	241.298	2.377	30	40	BEEB	
CN1CC[C@H](CS)[C@H]1c1cccnc1	22066966	YZZOQRDSBWHFON-GHMZBOCLSA-N	208.330	2.004	30	40	BEEB	in-vitro
N#CCSCC(=O)Nc1ccc(F)c(F)c1	40513010	ZWFKQOZGWJZPKW-UHFFFAOYSA-N	242.250	2.160	30	40	BEEB	
C=C(Cl)CN(C[C@@H]1CCOC1)C1CC1	46092754	KPIMPCYPEUDOMT-JTQLQIEISA-N	215.724	2.240	30	40	BEEB	
N#Cc1cccc(OCCSc2ncc[nH]2)c1	76065357	PXBOYWFFDWAOEN-UHFFFAOYSA-N	245.307	2.452	30	40	BEEB	
CC[C@H](C#N)OC(=O)Cc1ccc(F)cc1	84713239	XXAQRXBEPSQZFT-LLVKDONJSA-N	221.231	2.214	30	40	BEEB	
CO/N=C/C(C#N)=N/Nc1ccc(Cl)cc1	100377561	DDNCNYFFRKHPNC-OOVVNSOSSA-N	236.662	2.264	30	40	BEEB	
CC1=C[C@@H]2[C@H]1[C@@H]1C=C[C@@H]2C(C#N)(C#N)C1(C#N)C#N	104282490	HABBFKJMEGFPHD-CYDGBPFRSA-N	246.273	2.062	30	40	BEEB	
C=CCN(C)c1c(Cl)ncnc1Cl	256051701	KFEVINSTTXPDNK-UHFFFAOYSA-N	218.087	2.406	30	40	BEEB	
Nc1ccc(C#CC#Cc2ccc(N)cc2)cc1	38364096	AXKIEAUPICVIPV-UHFFFAOYSA-N	232.286	2.254	30	40	BEEB	
C=C(C)CN1CCC[C@H](Cc2nccn2C)C1	95427827	SGSVPYISZDNOOP-CYBMUJFWSA-N	233.359	2.251	30	40	BEEB	
C/N=C(\S)N/N=C/C1=CC[C@H]2C[C@H]1C2(C)C	101558826	HWMYIJGLRPXOQU-GCLRIOKPSA-N	237.372	2.470	30	40	BEEB	
C#CCOc1c(Cl)cc(F)cc1C(=O)O	225277560	LFUYQLYYNVXPKC-UHFFFAOYSA-N	228.606	2.189	30	40	BEEB	
CCc1ccc(C#N)n1C[C@H]1CCCO1	225302864	WBWDFFKTLGRNDF-GFCCVEGCSA-N	204.273	2.101	30	40	BEEB	
C=CCC[C@H](CC)NC[C@@H]1CCC[C@H]1O	245339431	SSINQUWNROJDAW-RWMBFGLXSA-N	211.349	2.482	30	40	BEEB	
C=C(C)C(=O)c1cccc(C(=O)OC)c1	393756676	HKGBWPIMLJXHEV-UHFFFAOYSA-N	204.225	2.232	30	40	BEEB	
CCc1nnc(S)n1/N=C/c1ccsc1	6343545	LZHNHXFUFBVXBW-BJMVGYQFSA-N	238.341	2.073	30	40	BEEB	
Cc1ccc([C@H](C)NC(=O)CSCC#N)o1	40519990	FJDTXJACAQFGAB-VIFPVBQESA-N	238.312	2.022	30	40	BEEB	
CC[C@@H](C#N)NC(=O)c1c(C)cccc1C	96485372	ZZZPRSHJLJPGGV-NSHDSACASA-N	216.284	2.335	30	40	BEEB	
CC[C@H](C)S(=O)(=O)/N=C(\O)c1ccsc1	97372407	ORAGLDPCTKUEJJ-ZETCQYMHSA-N	247.341	2.181	30	40	BEEB	
C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C#N	216108846	YCJADKYLIJWJKP-VHSXEESVSA-N	224.304	2.403	30	40	BEEB	
C=C1C(=O)O[C@@H]2CC3=CCC[C@H](C)[C@@]3(C)[C@H](O)[C@H]12	526852	YCGJWERFZRIVQQ-RPMKOLLGSA-N	248.322	2.211	30	40	BEEB	biogenic
C=C(C)C(CCC#N)(CCC#N)C(=O)O	1609941	HVUFQXFHLCEARZ-UHFFFAOYSA-N	206.245	2.241	30	40	BEEB	
CC1=CC[C@@]23O[C@@]2(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]13	5529686	CBRKCJOSZHRKFH-HRSNZQSQSA-N	248.322	2.452	30	40	BEEB	biogenic,in-vitro
CCCNC(=S)Nc1ccc(CC#N)cc1	7369110	NAGKBXMJZYATJT-UHFFFAOYSA-N	233.340	2.449	30	40	BEEB	
Cc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1	8549906	WRGIMVVTCGUIPD-KPKJPENVSA-N	232.312	2.440	30	40	BEEB	
COc1cc(/C=N\O)cc(Cl)c1OC	100250217	BCUGMLNKGHDQES-WZUFQYTHSA-N	215.636	2.165	30	40	BEEB	
C#CCn1c(C)nc(-c2cccc(F)c2)c1N	100761319	RXYHGZJQHPDDBN-UHFFFAOYSA-N	229.258	2.213	30	40	BEEB	
C=C[C@@H](C)OC(=O)c1ccncc1CC	187534532	XTNNPNAHDHEVQW-SECBINFHSA-N	205.257	2.375	30	40	BEEB	
CC(=O)N1c2ccccc2[C@@H](C=O)C[C@H]1C	217548968	MNXFDVWOMYLUIS-MWLCHTKSSA-N	217.268	2.114	30	40	BEEB	
CCN(CC)CCCOc1cc(N)ccc1C#N	1661468	BYPXHXPEPLHACV-UHFFFAOYSA-N	247.342	2.251	30	40	BEEB	
CC(C)Nc1nnc(SCCC#N)s1	10216278	BVZZLPUXMHCTGO-UHFFFAOYSA-N	228.346	2.364	30	40	BEEB	
CCCCCCCC[C@H](O)C#CC(=O)O	68562458	NMNRCZPYMZJJDO-NSHDSACASA-N	212.289	2.186	30	40	BEEB	
N#CCOc1ccc(Br)c(F)c1	83576622	CDBDMRVKAQNKJL-UHFFFAOYSA-N	230.036	2.491	30	40	BEEB	
CCC[C@@]1(c2ccccc2)O[C@H]1C(=O)OC	84324074	MMLHUQFNQPGRSM-AAEUAGOBSA-N	220.268	2.254	30	40	BEEB	
COc1ccccc1C[C@H](NCC#N)C(C)C	97110983	ITJWFSOEBILMKJ-ZDUSSCGKSA-N	232.327	2.375	30	40	BEEB	
C=C(C)CN1CCC(c2cnn(C)c2)CC1	97200455	FPUJXUVLUUWPNX-UHFFFAOYSA-N	219.332	2.176	30	40	BEEB	
C=CCSc1nc(N)c(C#N)c(C2CC2)n1	225893865	OXPVTQOOKLFXDD-UHFFFAOYSA-N	232.312	2.086	30	40	BEEB	
CCc1ccc([C@H]2CNC[C@@H]2C#N)cc1	238285123	IUFKSZCTVSOPAA-QWHCGFSZSA-N	200.285	2.076	30	40	BEEB	
CS(=O)(=O)c1cccc(C2(C#N)CCC2)c1	260181970	HQZAVIXBGFLPCD-UHFFFAOYSA-N	235.308	2.035	30	40	BEEB	
O[C@@H](C#CBr)c1ccccc1	1304686	MSHAFSBDWRSRRT-VIFPVBQESA-N	211.058	2.076	30	40	BEEB	
CCCCCCCCCc1nc(N)nc(N)n1	1557209	BDPPZSFVSOBOIX-UHFFFAOYSA-N	237.351	2.329	30	40	BEEB	
CC1=CNC(=S)[C@@H](C#N)[C@H]1c1ccco1	5416365	MXMWZCPTYVTIKO-WPRPVWTQSA-N	218.281	2.337	30	40	BEEB	
CCOS(=O)(=O)c1ccc(SC)cc1	6656266	MSEKKUXYJZMZBH-UHFFFAOYSA-N	232.326	2.134	30	40	BEEB	
C#CCNC(=O)Nc1cccc(Cl)c1	23584884	MKXGJUIXLVLGAU-UHFFFAOYSA-N	208.648	2.095	30	40	BEEB	
COc1cccc(C(=O)c2cccc(C#N)c2)n1	45028734	DTHZJHXYHQYBOS-UHFFFAOYSA-N	238.246	2.193	30	40	BEEB	
Cc1ccccc1C(=O)C1(C#N)CCOCC1	85395917	YDHRFKUNEVZIPJ-UHFFFAOYSA-N	229.279	2.498	30	40	BEEB	
O=C(/C=C(/O)C(F)(F)F)c1ccccn1	100244410	FVPJCWDPQNYOQL-VMPITWQZSA-N	217.146	2.269	30	40	BEEB	
N#Cc1cc(C=O)cn1-c1ccc(F)cc1	223753669	PZGLVIOIKFYDJJ-UHFFFAOYSA-N	214.199	2.301	30	40	BEEB	
COc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1	346345	JAOZAISFSFYQKX-UHFFFAOYSA-N	245.346	2.327	30	40	BEEB	
C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](O)CC(=C)[C@@H]3C[C@@H]12	6491347	OVIILQQKQPCQTF-KDBYPZKRSA-N	248.322	2.211	30	40	BEEB	biogenic
N#Cc1cccc(OCCN2CCCC2)c1	11886166	KXJZANZVXSKUAF-UHFFFAOYSA-N	216.284	2.033	30	40	BEEB	
CN(C)c1ccc(/C(=N\N)c2ccccc2)cc1	17302078	ILHLDKIEVVAISL-ICFOKQHNSA-N	239.322	2.464	30	40	BEEB	
Cc1ccc(C2=CC(=O)C[C@@](C)(O)C2)cc1	40174950	YZORQCMUMDDSSP-AWEZNQCLSA-N	216.280	2.492	30	40	BEEB	
CCO/C=C/C(=O)c1ccccc1OC	82545895	CDSDQZTVWKSOPB-CMDGGOBGSA-N	206.241	2.428	30	40	BEEB	
CC(C)(C)OC(=O)Nc1cccc(C#N)n1	89228918	ZCWPXDJZHYBHAO-UHFFFAOYSA-N	219.244	2.300	30	40	BEEB	
CC[C@@H](OC1CCCCC1)C(=O)N[C@@H](C)C#N	95414935	DDPMKYKSDSORQT-CMPLNLGQSA-N	238.331	2.143	30	40	BEEB	
COc1ccc(C(C)(C)C(=O)N[C@H](C)C#N)cc1	152324546	APOHBPRNORDQFW-SNVBAGLBSA-N	246.310	2.001	30	40	BEEB	
CCCc1cc(B2OC(C)(C)C(C)(C)O2)ccn1	198088531	XIDMCPYEYYYAQJ-UHFFFAOYSA-N	247.147	2.333	30	40	BEEB	
COC(=O)c1ccnc(C#C[Si](C)(C)C)c1	203947381	NXMSEONDBLINJJ-UHFFFAOYSA-N	233.343	2.097	30	40	BEEB	
C=CCNC(=O)c1ccc(-c2cncs2)nc1	257202440	ALUHSHCRKYHODE-UHFFFAOYSA-N	245.307	2.121	30	40	BEEB	
C=CCNC(=O)c1ccc2ccccc2n1	3340027	PCLDKWMRKXTXMZ-UHFFFAOYSA-N	212.252	2.151	30	40	BEEB	
C/C(=N\O)c1c(F)cccc1-n1ccnc1	12505808	ADWASHVEDCRJHB-RIYZIHGNSA-N	219.219	2.210	30	40	BEEB	
C=CCNC(=O)[C@H](CC)Oc1cccc(OC)c1	20459197	FBMKRGNXKIPUML-ZDUSSCGKSA-N	249.310	2.155	30	40	BEEB	
CC[C@H](CC#N)NC(=O)c1ccccc1NC	54184414	ZLTOPLYKYJNCIV-SNVBAGLBSA-N	231.299	2.150	30	40	BEEB	
N#Cc1csc(C(=O)N2C[C@H]3CCC[C@H]3C2)c1	89764654	RBJIOVQKOXGBCA-PHIMTYICSA-N	246.335	2.492	30	40	BEEB	
N#CCCOc1cc(F)c(F)c(F)c1	95733906	PYBQANVRNMCLTQ-UHFFFAOYSA-N	201.147	2.396	30	40	BEEB	
COc1cc(C#N)ccc1Cn1cc(C)cn1	96487620	BNRUYDYEOAPXGW-UHFFFAOYSA-N	227.267	2.120	30	40	BEEB	
N=C1N=C/C(=N/Nc2ccc(F)cc2)S1	106339854	XQRYAQNAURVMNT-QTWGFOEFSA-N	222.248	2.303	30	40	BEEB	
CC(C)(C)c1nn(C(C)(C)C)c(N)c1C#N	197722548	VTBKHTGSOTZIJU-UHFFFAOYSA-N	220.320	2.389	30	40	BEEB	
C=CCNC(=O)/C=C/c1ccccc1OC	1782270	UHWCBAOQQZXMMF-CMDGGOBGSA-N	217.268	2.011	30	40	BEEB	
C=C[C@](C)(CC[C@H]1OC1(C)C)OC(C)=O	5166473	SVXOLLYBCSDBKK-ZYHUDNBSSA-N	212.289	2.452	30	40	BEEB	
O=C1NC2=C(C(=O)CCC2)[C@@H](c2ccccc2)N1	5737989	CWJIPAGNXXXBNP-CYBMUJFWSA-N	242.278	2.048	30	40	BEEB	
C=CCNC(=O)[C@H](C)Oc1cc(C)cc(C)c1	8479665	QQHFVLZYHKCLNH-LBPRGKRZSA-N	233.311	2.373	30	40	BEEB	
C=CCOc1ccc(C(=O)OC)cc1OC	13097505	AUCXOUGPRYLRAJ-UHFFFAOYSA-N	222.240	2.047	30	40	BEEB	
N#Cc1cnc2ncc(Br)cc2c1	72233880	XOHSAJOPUQYBLL-UHFFFAOYSA-N	234.056	2.264	30	40	BEEB	
C#CC[C@@H](OC(=O)c1cccnc1)C1CC1	89261502	SLMDMUMWNXATNE-GFCCVEGCSA-N	215.252	2.040	30	40	BEEB	
FC(F)(F)C(F)(F)CCCOC[C@@H]1CO1	98210591	GFPZCNPMTKHOJZ-ZCFIWIBFSA-N	234.164	2.380	30	40	BEEB	
C[C@@]12CCC3(C[C@@H]1CC[C@H]1O[C@@H]12)OCCO3	104082936	VOQOBIIWFFSTHZ-WHOHXGKFSA-N	224.300	2.097	30	40	BEEB	
CO[C@H]1[C@H]2CC[C@H]1N(Cc1cccc(C#N)c1)C2	247951825	MDVMGWPELGXLIQ-ZNMIVQPWSA-N	242.322	2.167	30	40	BEEB	
c1ccc2c(c1)CCC/C2=N/OC[C@H]1CO1	17187345	UICICMUEDFNVNQ-LYZGCBJASA-N	217.268	2.142	30	40	BEEB	
C/C=C(C)\C=N\Nc1ccc([N+](=O)[O-])cn1	18100451	XGZWMLBCQAUOQB-NSRAGWQASA-N	220.232	2.354	30	40	BEEB	
C=C(Cl)Cn1cnc2ccsc2c1=O	36354739	HPFGRCKAEWQXDG-UHFFFAOYSA-N	226.688	2.211	30	40	BEEB	
CC(=O)Nc1ccc(C#N)c(Cl)c1C	90563289	LRVSLONUCLAEHL-UHFFFAOYSA-N	208.648	2.479	30	40	BEEB	
C=CCCC(=O)Nc1cc(C)cnc1OC	96445037	VMLXYTMQPXRRTE-UHFFFAOYSA-N	220.272	2.303	30	40	BEEB	
N#Cc1cc(C(F)(F)F)c(F)cc1O	238695102	OKZMWYSMLKIURF-UHFFFAOYSA-N	205.110	2.422	30	40	BEEB	
CC(C)C(=O)NC(=S)Nc1ccc(C#N)cc1	2137017	BEDDUNAOKJKOTF-UHFFFAOYSA-N	247.323	2.027	30	40	BEEB	
CCCS/C(N)=N/N=C/c1ccccc1O	8671155	QJGMILPVXAJMAR-MDWZMJQESA-N	237.328	2.184	30	40	BEEB	
COc1cc(Cl)c(/C=N/O)cc1OC	33733007	GLHCTUDCOKCRGK-VZUCSPMQSA-N	215.636	2.165	30	40	BEEB	
N#Cc1nc(-c2cccnc2)oc1N1CCCC1	35672292	REKKXTDCPJHFIE-UHFFFAOYSA-N	240.266	2.208	30	40	BEEB	
CCCN(CC#N)C(=O)c1ccc2c(c1)COC2	64489840	OYTITSGTXLOBNS-UHFFFAOYSA-N	244.294	2.093	30	40	BEEB	
Cc1cc(/C(N)=N/O)cc(C)c1OC(C)C	83843323	CUWKPEHSKFZBTQ-UHFFFAOYSA-N	222.288	2.185	30	40	BEEB	
CC[C@H]1CN(C)c2ccccc2CN1CC#N	88562373	UQGPSFCWEKKURS-ZDUSSCGKSA-N	229.327	2.241	30	40	BEEB	
COC(=O)c1cccc(-c2cc(C#N)c(N)o2)c1	90513476	JLOOJPKKWKUFCC-UHFFFAOYSA-N	242.234	2.187	30	40	BEEB	
C=C(C)CN[C@@H](CCO)C1CCCCC1	97048965	MCGJSTVFRAZEFX-ZDUSSCGKSA-N	211.349	2.483	30	40	BEEB	
O/N=C1C(=C\c2ccccc2O)\N2CCC\1CC2	100469520	HVIGZAALJBBNCY-UXIXBDGISA-N	244.294	2.289	30	40	BEEB	
C=CCCC(=O)N(C)Cc1cccc(OC)n1	189272931	QTMLFVUNPVNWHB-UHFFFAOYSA-N	234.299	2.015	30	40	BEEB	
Cc1cc(C=O)c(O)c(C(C)(C)C#N)c1	238462100	MEMINUUXIRKFRG-UHFFFAOYSA-N	203.241	2.314	30	40	BEEB	
O=C1N(O)[C@@]2(C=CCCC2)C(=O)C12CCCCC2	75848	AVMIEYIZJRCRGK-CQSZACIVSA-N	249.310	2.216	30	40	BEEB	
Cc1cc(NC2=CC(=O)CC(C)(C)C2)[nH]n1	4386888	RMNXEVRWDHQHTP-UHFFFAOYSA-N	219.288	2.403	30	40	BEEB	
C=CCN(CC=C)/N=N/c1ccc(C(N)=O)cc1	17105378	WBKLTFMVOLKCNZ-FOCLMDBBSA-N	244.298	2.458	30	40	BEEB	
C=CCc1c(O)ccc2ncn(CC=C)c(=O)c12	20761622	LTSARUGTUUJTAW-UHFFFAOYSA-N	242.278	2.017	30	40	BEEB	biogenic
Nc1cccc(C#CC#Cc2cccc(N)c2)c1	34477418	FMZHYPYMCCZVCA-UHFFFAOYSA-N	232.286	2.254	30	40	BEEB	
CC[C@@](C)(C#N)NC(=O)Cc1ccc(F)cc1	40358038	WQUUVHRGWNSJRQ-ZDUSSCGKSA-N	234.274	2.177	30	40	BEEB	
C=CCNCc1cc(Br)ccc1O	67799126	VSBFEMJDQIHQJY-UHFFFAOYSA-N	242.116	2.430	30	40	BEEB	
CCOC(=CC(=O)C(F)(F)F)OCC	71789024	JWDYGCDCWBPJCV-UHFFFAOYSA-N	212.167	2.032	30	40	BEEB	
C#C[C@H](N)c1ccc(Br)cc1	83944910	ZSWRRJTWKKLTOP-VIFPVBQESA-N	210.074	2.082	30	40	BEEB	
CCOC[C@@H](C)OC(=O)c1cccc(C#N)c1	190723910	QNEYDFROIGYQIV-SNVBAGLBSA-N	233.267	2.140	30	40	BEEB	
C=C(C)CNC(=S)NCc1ccc(F)cc1	6262219	YLSCQCCYHVTEHM-UHFFFAOYSA-N	238.331	2.366	30	40	BEEB	
C#CCNC(=O)C1(c2ccc(Cl)cc2)CC1	12884234	LJDKDDLKPLKTDA-UHFFFAOYSA-N	233.698	2.121	30	40	BEEB	
N#C[C@@H](Cc1cccc(Cl)c1)C(=O)O	19730233	MRSURWCSAGTTSU-MRVPVSSYSA-N	209.632	2.107	30	40	BEEB	
CC[C@H]1S[C@@H](C)C/C(=N\NC(N)=S)[C@@H]1C	20581255	UAUHIFSBKYNFHU-JLPZAMGQSA-N	245.417	2.116	30	40	BEEB	
C/C(=N/O)c1cccc2c1OC(F)(F)O2	36467402	QRIQHOPKEGXRFX-XGICHPGQSA-N	215.155	2.206	30	40	BEEB	
C=CCNC(=O)N1CC[C@H](c2ccccc2)C1	38567311	MGSPOCUVYRTZOJ-ZDUSSCGKSA-N	230.311	2.372	30	40	BEEB	
COC(=O)[C@@H](C#N)c1ccc(Cl)cc1	39366578	PUUGLTAWMUIHBS-VIFPVBQESA-N	209.632	2.120	30	40	BEEB	in-vitro
CC(=O)C(C(C)=O)=C1Nc2cc(C)cc(C)c2O1	40545932	FYVTYNNTBUZLSC-UHFFFAOYSA-N	245.278	2.497	30	40	BEEB	
C[C@@H]1OCC[C@H]1Sc1ccc(C#N)cn1	95973762	VJBHOHZMRIHZQV-WCBMZHEXSA-N	220.297	2.223	30	40	BEEB	
C[C@]12CC3CC(C(=O)NO)(C1)C[C@](C)(C3)C2	100318084	HNCADPIUVJAZJR-CDOIKYBLSA-N	223.316	2.488	30	40	BEEB	
C=C[C@H]1CC(=O)CCN1C(=O)OC(C)(C)C	140524977	RYOAUCXCMVLSET-VIFPVBQESA-N	225.288	2.141	30	40	BEEB	
CCSC(=N)N/N=C/c1cc(C)ccc1O	8671065	HNCKBYKZWDVOKJ-NTUHNPAUSA-N	237.328	2.312	30	40	BEEB	
CCc1ccccc1/N=C1/SCC(=O)N1C	12410217	XTZJIJAXSOYBGD-OUKQBFOZSA-N	234.324	2.442	30	40	BEEB	
N#CCOc1cc2ccccc2cc1C(=O)O	19280463	URJQYCRUOVNLAS-UHFFFAOYSA-N	227.219	2.440	30	40	BEEB	in-vitro
O=C1CCCC(O)=C1[C@H]1NCCc2ccccc21	20389226	ICRXRMSBNBVACL-HNNXBMFYSA-N	243.306	2.439	30	40	BEEB	
C=CCN1C2=NCCN2c2cc(C)c(C)cc21	30822786	TVHRBLRIONCUOY-UHFFFAOYSA-N	227.311	2.485	30	40	BEEB	
C/C(CC12CC3CC(CC(C3)C1)C2)=N\NC(=N)N	57932120	JXOQITZEESQKSC-RQZCQDPDSA-N	248.374	2.452	30	40	BEEB	
C=CCN(C)Cc1cccc(OC)c1OC	58129704	GGYZMMIRXOMXMS-UHFFFAOYSA-N	221.300	2.322	30	40	BEEB	
CC(C)n1cnnc1CNCC(C)(C)CCC#N	89156542	IKQLTNKMJKSHKO-UHFFFAOYSA-N	249.362	2.279	30	40	BEEB	
CC[C@H]1S/C(=N\N=C\c2ccccc2)NC1=O	6271546	LMHJRBOGFRMGQG-SEEODLKFSA-N	247.323	2.018	30	40	BEEB	
Cc1noc(C)c1C(=O)Nc1sccc1C#N	14626509	LLVDCNFPOUQSPU-UHFFFAOYSA-N	247.279	2.477	30	40	BEEB	
CCN(CC)/C(=N/c1ccccc1)NC#N	17131213	OMCKJHQRCOINFS-UHFFFAOYSA-N	216.288	2.087	30	40	BEEB	
CC(C)NC(=O)Nc1cccc(C#N)c1	20209467	GPMJJEPFKGJZOA-UHFFFAOYSA-N	203.245	2.088	30	40	BEEB	in-vitro
N#CCc1c(F)c(F)c(C#N)c(F)c1F	34276221	UUZLADCDKJUECN-UHFFFAOYSA-N	214.121	2.181	30	40	BEEB	
N#CC1(NC(=O)c2ccncc2)CCCCC1	40216384	ICTDEHRUKHDEGH-UHFFFAOYSA-N	229.283	2.038	30	40	BEEB	
Cc1nn(C)c(C)c1[C@@H]1CCCN1CCC#N	71877050	NZHIBVMTNMDZOZ-LBPRGKRZSA-N	232.331	2.088	30	40	BEEB	
C=CCOc1cc(O)c(C#N)cc1Cl	72226009	NHVSOGXSAQCPAB-UHFFFAOYSA-N	209.632	2.482	30	40	BEEB	
CCOC(=O)[C@@]1(C#N)CC12CCCCC2	167561284	PHRWLVRRQKGXKG-LBPRGKRZSA-N	207.273	2.414	30	40	BEEB	
COc1ccc(-n2cccc2C=NO)cc1	263607783	SJAGIORPOBKVLA-UHFFFAOYSA-N	216.240	2.294	30	40	BEEB	
C/C=C/C(=O)c1ccc(C(=O)OCC)o1	308808623	PMZQRWAXCNUEJW-HWKANZROSA-N	208.213	2.215	30	40	BEEB	
CC[C@@H](CC#N)NC(=O)C(F)=C1CCC1	521395811	WAEYRQNBMFPRSC-VIFPVBQESA-N	210.252	2.202	30	40	BEEB	
O=CC12CC(NC(=O)OCc3ccccc3)(C1)C2	725239199	GVZYCBBXQISDCT-UHFFFAOYSA-N	245.278	2.034	30	40	BEEB	
C/N=C1/[C@@H](c2cccc(OC)c2)CCN1C	12416782	GCQVVCYDXMRRAO-HUTFPVNGSA-N	218.300	2.143	30	40	BEEB	
C/C(CCN(C)C)=N\OC(=O)c1ccccc1	16958231	KFWOOYGIKHYVJE-SDNWHVSQSA-N	234.299	2.171	30	40	BEEB	
O=C[C@H]1CCCN(Cc2ccccc2)CC1	38478289	ZXLSORCCVKGQBQ-AWEZNQCLSA-N	217.312	2.488	30	40	BEEB	
C=CCN1CCN(Cc2ccsc2)CC1	40468521	IQSYSCZJGIBWKD-UHFFFAOYSA-N	222.357	2.052	30	40	BEEB	
C=CCn1c(SC)nc2sccc2c1=O	58105454	HRAIVSYJMCVKAG-UHFFFAOYSA-N	238.337	2.366	30	40	BEEB	
CC(C)c1ccc(NC(=O)NC[C@@H]2CO2)cc1	95096958	ODEBQNRNUJAKJO-GFCCVEGCSA-N	234.299	2.330	30	40	BEEB	
CCCCCNCC(=O)Nc1ccccc1C#N	3338944	JKYNNQMPVBUOKJ-UHFFFAOYSA-N	245.326	2.277	30	40	BEEB	
C=CCNC(=O)/C=C/c1cccc(OC)c1	16890985	DDADAMGFZAGLDO-BQYQJAHWSA-N	217.268	2.011	30	40	BEEB	
Clc1ccc(N/N=C2\C[C@H]3C=CC[C@H]23)nn1	20757205	HFJKBFWOQXIDER-KQEMOUSFSA-N	234.690	2.494	30	40	BEEB	
N#Cc1cc(F)c(N)c(Br)c1F	34330885	CGPLHHFKFCRIEY-UHFFFAOYSA-N	233.015	2.181	30	40	BEEB	
CC(C)[C@H]1CCc2[nH]c(=O)c(C#N)cc2C1	49816130	LHSYJVGKRRPUEA-VIFPVBQESA-N	216.284	2.007	30	40	BEEB	in-vitro
COc1ccc(Cl)c2c(=O)ccn(CC#N)c12	64874740	VOMVUZWDTCULEX-UHFFFAOYSA-N	248.669	2.187	30	40	BEEB	
C=CCC[C@H](CC)NC[C@H]1CCC[C@@H]1O	96478699	SSINQUWNROJDAW-AGIUHOORSA-N	211.349	2.482	30	40	BEEB	
CCOc1cccc([C@@H](C)NCC#N)c1	96491134	IETXWJOHYGOXMP-SNVBAGLBSA-N	204.273	2.259	30	40	BEEB	
CC(=O)c1ccc(C(=O)O[C@@H](C)CC#N)cc1	97084228	ZTBMGFUZIVGSLQ-VIFPVBQESA-N	231.251	2.348	30	40	BEEB	
C=CCn1cnc(-c2ccccc2F)c1N	100761226	VJNTVEWMNQLYKA-UHFFFAOYSA-N	217.247	2.457	30	40	BEEB	
CC1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1	100965746	ACQHBFJDWYDVTR-GKAHZJRBSA-N	222.332	2.347	30	40	BEEB	
C=CCCCN1C(=O)N[C@](C)(C(C)(C)C)C1=O	193764207	KBTNORGHRBNBIY-ZDUSSCGKSA-N	238.331	2.309	30	40	BEEB	
COc1cc(C#N)c(C(C)(C)C)cc1N	223706795	VGQUAIDXTREZMF-UHFFFAOYSA-N	204.273	2.447	30	40	BEEB	
Cn1cccc1/C=N/Nc1nc2ccccc2[nH]1	5071913	XERRYYRNPHCFSV-NTEUORMPSA-N	239.282	2.347	30	40	BEEB	
CO/N=C/Nc1nccc(-c2cccs2)n1	6639848	VVPIMIKPFDVBAU-UHFFFAOYSA-N	234.284	2.207	30	40	BEEB	
O=C1/C(=C2/Cc3cccn3C2)Cn2cccc21	12417020	OAIAUDXGLIXJSQ-BENRWUELSA-N	224.263	2.039	30	40	BEEB	
N#Cc1cc2cc3c(cc2nc1S)OCCO3	13483184	DHGDMUNNRICMBN-UHFFFAOYSA-N	244.275	2.166	30	40	BEEB	
CC#CC#C/C=C1\C=C[C@@]2(CCCCO2)O1	15274179	RNEORCMLRJNFGE-MAUPQMMJSA-N	214.264	2.380	30	40	BEEB	endogenous,in-man
C=CCCO[C@H](C)C(=O)Nc1cccc(C#N)c1	20519236	DFPSSKNQMZVGAN-LLVKDONJSA-N	244.294	2.478	30	40	BEEB	
OCC#Cc1cc(Cl)cc(Cl)c1	22203349	PKGNSGMKERDLBQ-UHFFFAOYSA-N	201.052	2.337	30	40	BEEB	
CCOC(=O)[C@@H](C#N)c1cc(F)cc(F)c1	36449217	HMCJFZKHAIRFAM-JTQLQIEISA-N	225.194	2.135	30	40	BEEB	in-vitro
Cc1cccn(Cc2ccc(C#N)cc2F)c1=O	62986031	NFNSBHUBEWHKIW-UHFFFAOYSA-N	242.253	2.216	30	40	BEEB	
Cc1cc(F)ccc1-n1nc(C)c(C#N)c1N	127781934	AWBDVCRMXWLLCK-UHFFFAOYSA-N	230.246	2.082	30	40	BEEB	
C=CCNC(=O)[C@@H](CC)Oc1ccc(OC)cc1	11636990	AVTBCRHUATZZDI-CYBMUJFWSA-N	249.310	2.155	30	40	BEEB	
C[C@@H]1CCCCN1c1ncccc1C#N	19472392	OTUOHQXBGFLVGY-SNVBAGLBSA-N	201.273	2.332	30	40	BEEB	
COc1ccccc1C[C@@H]1CCCN(CC#N)C1	66894403	FQIJDLRKLMDORF-ZDUSSCGKSA-N	244.338	2.473	30	40	BEEB	
COc1ccc([C@@H]2C[C@H]2C=O)c(OC)c1OC	96530112	PDWNPBVOZVJPNM-WCBMZHEXSA-N	236.267	2.015	30	40	BEEB	
C/C(Cl)=N/OC(=O)NCc1ccco1	100091956	GJKHOEQFGJSVCL-WDZFZDKYSA-N	216.624	2.078	30	40	BEEB	
Cc1nc(Cl)c(/C(N)=N/O)c(C)c1Cl	116204655	WRFGQLDAKOYZHS-UHFFFAOYSA-N	234.086	2.100	30	40	BEEB	
Cc1cc(CO)c(C)n1-c1ccccc1C#N	223713812	MHYCQOYZVHWKFU-UHFFFAOYSA-N	226.279	2.458	30	40	BEEB	
CCN(CC)c1c(N)cc(C#N)n1CC(C)C	225863915	CGGICVVMGUHDKC-UHFFFAOYSA-N	234.347	2.444	30	40	BEEB	
N#Cc1cnn2c(-c3ccc(F)cc3)ccnc12	1393364	XCFBRZQNHRZWLE-UHFFFAOYSA-N	238.225	2.407	30	40	BEEB	
Cc1ccc(C[C@H](S)C(=O)O)cc1C	5884864	DOIJXPFLVOJSQW-JTQLQIEISA-N	210.298	2.229	30	40	BEEB	
CC[C@@H]1S/C(=N\c2ccccc2)NC1=O	6870818	HVYWOMFMDUXLSS-VIFPVBQESA-N	220.297	2.316	30	40	BEEB	
C#CCNC(=O)N[C@@H](CC)c1ccc(OC)cc1	22390613	HUYGGQYJWRQWQE-ZDUSSCGKSA-N	246.310	2.079	30	40	BEEB	
O/N=C/c1ccc(N2CCCCC2)cc1	39169233	ZPCYHPIUSNQQHR-JLHYYAGUSA-N	204.273	2.485	30	40	BEEB	
O[C@@H](CS)COc1cccc(Cl)c1	39304745	URCLICFJPNAHJW-MRVPVSSYSA-N	218.705	2.010	30	40	BEEB	
C=CCN(CC=C)c1cncc(Cl)n1	42783550	UNXOHGNCHRCUMS-UHFFFAOYSA-N	209.680	2.308	30	40	BEEB	
N#CCc1ccc(NC(=O)NC2CC2)cc1	47938175	KPTHGYGMWFHJHX-UHFFFAOYSA-N	215.256	2.037	30	40	BEEB	
C=CCn1cnnc1-c1cccc([N+](=O)[O-])c1	55175314	NJUZDCVDLSMNIW-UHFFFAOYSA-N	230.227	2.039	30	40	BEEB	
CC(C)(C)CN(CCO)Cc1ccc(C#N)cc1	69809561	IEDDVXQOHZWXGC-UHFFFAOYSA-N	246.354	2.399	30	40	BEEB	
Cc1ccc(NC(=O)N[C@H](C)CC#N)s1	97163227	ZPUVMALAAOCFGE-SSDOTTSWSA-N	223.301	2.480	30	40	BEEB	
C=CCn1c(=N)sc2cc(OC)ccc21	100968563	FTYPFVMFEJZHCA-UHFFFAOYSA-N	220.297	2.377	30	40	BEEB	
C=CC[C@@H](CO)Nc1cc(C)ccc1[N+](=O)[O-]	182666094	BEHNQSRMZQMKTG-JTQLQIEISA-N	236.271	2.252	30	40	BEEB	
C[C@H](O)CN(C)c1c(Cl)cccc1C#N	195575103	MQHYSKBMRSRJRE-QMMMGPOBSA-N	224.691	2.029	30	40	BEEB	
C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]2O[C@H]12	200147603	JNIKUTIXHKUVEJ-RAIGVLPGSA-N	247.294	2.042	30	40	BEEB	
N#C[C@@H]1C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	217998408	ANNQBSYFDQKCAC-XVKPBYJWSA-N	241.699	2.026	30	40	BEEB	
CC1=NOC(=O)/C1=C\c1cc(Cl)ccc1O	409079837	BQLKRJMEXJHULZ-UITAMQMPSA-N	237.642	2.362	30	40	BEEB	
O=C1Nc2c(Cl)cc(Cl)cc2/C1=N\O	4498990	VGSQZQPRMRNCRD-UHFFFAOYSA-N	231.038	2.124	30	40	BEEB	
N#Cc1ccc(CNCC(F)(F)F)cc1	19433122	HNCWGSLVPLJYJO-UHFFFAOYSA-N	214.190	2.210	30	40	BEEB	in-vitro
N#CCN1CCC[C@@H]1c1ccc2c(c1)OCCO2	26480934	KPYQJKCDZCNJJI-GFCCVEGCSA-N	244.294	2.118	30	40	BEEB	
C=CCNC(=O)CSCc1ccc(F)cc1	41365662	WDKDPLUBMJVJFA-UHFFFAOYSA-N	239.315	2.361	30	40	BEEB	
C=C(Cl)COC(=O)c1csc(COC)n1	65658164	QWHNENGLVRVDMQ-UHFFFAOYSA-N	247.703	2.199	30	40	BEEB	
CC/N=C(\NCC)NCc1cccc(C)c1	66243273	OCJHIHBYIJCIBF-UHFFFAOYSA-N	219.332	2.070	30	40	BEEB	
CCc1sc(C(=O)N[C@H](C)C#N)cc1C	68925490	QKDXMYRATYJVFH-MRVPVSSYSA-N	222.313	2.261	30	40	BEEB	
N#CCCCN1CCCC[C@@H]1Cn1cccn1	69952080	YUYBKQCXKFQKMD-CYBMUJFWSA-N	232.331	2.041	30	40	BEEB	
C[C@](O)(CNc1ccc(C#N)cn1)C1CCCC1	71904258	TWHJXNKUMSZSML-AWEZNQCLSA-N	245.326	2.306	30	40	BEEB	
C[C@@H]1NOC(=O)[C@H]1/N=N/c1cccc(Cl)c1	73292317	IHDMFEMOJNFNTD-GGDONCSHSA-N	239.662	2.242	30	40	BEEB	
CC1(CNc2ccc(C#N)cc2F)COC1	83522803	ASQFOVJONMNYNB-UHFFFAOYSA-N	220.247	2.146	30	40	BEEB	
CCC[C@@H](C)S(=O)(=O)/N=C(\O)C1CCC1	95410951	KSKVNERPPUWNFU-MRVPVSSYSA-N	233.333	2.261	30	40	BEEB	
CCN(C[C@H](C)C#N)c1ncc(Cl)cn1	95411576	QJKLYMZPDFKTPT-MRVPVSSYSA-N	224.695	2.116	30	40	BEEB	
CC1(C)[C@@H]2CC[C@@H](C2)[C@H]1C/C=N/NC(N)=S	102672830	JRBXNCWJGKFUMH-KTDCCSIHSA-N	239.388	2.268	30	40	BEEB	
COc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1	12368691	DGCCLZXEXPYXMT-UVTDQMKNSA-N	243.306	2.331	30	40	BEEB	
C=C(C)CN1CCN(Cc2ccsc2)CC1	40004960	KPUNSQUCBRAPFR-UHFFFAOYSA-N	236.384	2.442	30	40	BEEB	
C[C@@H](C#N)CNC(=O)Nc1ccc(F)cc1F	54157591	AGXIKPSIXJJIGF-ZETCQYMHSA-N	239.225	2.246	30	40	BEEB	
C[C@](C#N)(Cc1ccccc1Cl)C(=O)O	57516339	REIVQILOEAOMEJ-LLVKDONJSA-N	223.659	2.497	30	40	BEEB	
CC/N=C(\NCC)NCc1ccc(Cl)cc1	66242414	HELSBNXNRPZNHV-UHFFFAOYSA-N	239.750	2.415	30	40	BEEB	
C=C(C)CN1CCCC[C@H]1Cn1cccn1	69771463	TZRMIDRYQYADHW-ZDUSSCGKSA-N	219.332	2.314	30	40	BEEB	
C#CCN(CC#C)C(=O)CCCCCCC	101367702	OQCHSGWNJMALKP-UHFFFAOYSA-N	219.328	2.442	30	40	BEEB	
Cc1ccc(C)c(COc2noc(N)c2C#N)c1	225849879	WFTWVGXXXGJBQP-UHFFFAOYSA-N	243.266	2.324	30	40	BEEB	
N#Cc1cn(-c2ccc(F)cc2)cc1N	242437301	BXNNEGOGNGYPGM-UHFFFAOYSA-N	201.204	2.070	30	40	BEEB	
C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O	536949520	WJNCHVJEXCRQHP-SSDOTTSWSA-N	249.694	2.107	30	40	BEEB