smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)c1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1	13725477	DJPAVNKUNZIRBN-FQEVSTJZSA-N	452.511	2.410	30	40	JEEB	
CC(C)N1C(=O)/C(=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c2ccccc21	102983720	AGDLVMHGENRTCR-BSYVCWPDSA-N	473.511	2.187	30	40	JEEB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)NC1(C#N)CCCCC1	9054077	NCCVDTFMGYMMLS-HNNXBMFYSA-N	450.517	2.489	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)CC1	32935718	NDWRWILYWQCPIC-UHFFFAOYSA-N	454.468	2.023	30	40	JEEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222936426	QIDDGWMUPWZNGP-IBGZPJMESA-N	473.595	2.176	30	40	JEEB	
CC1(C)OC[C@]23C=CC(=O)[C@]12C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312	252505050	IUXAGRKMQRVAMG-OVGIAWAYSA-N	468.502	2.302	30	40	JEEB	biogenic,in-vitro
O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13041839	ZCZUJKCIHMZLLF-RTBURBONSA-N	474.583	2.441	30	40	JEEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1OC	2333357	NMPZJSWHXSAINW-SFHVURJKSA-N	461.522	2.450	30	40	JEEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)n1	9591044	JDWHLWQEWGIRMS-PRXHZCDDSA-N	482.971	2.402	30	40	JEEB	
Cc1cc(NC(=O)[C@@H](C)SCC(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)no1	69381571	JQRMCTSXYICSRC-CZUORRHYSA-N	459.553	2.455	30	40	JEEB	
CN1C(=O)[C@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21	102870896	NRRFLEBPJNSZAR-OAWJJLAXSA-N	487.512	2.317	30	40	JEEB	
CN(/N=C\c1ccc(OCC(N)=O)cc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	409216255	JGQOVMYECCOKEZ-XYGWBWBKSA-N	452.563	2.187	30	40	JEEB	
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	6004574	YYPNGFTVCGQJQI-ZSYZGHEHSA-N	454.504	2.297	30	40	JEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(F)cc1	8737966	RLAHQDJIXHUVKT-JBCNATCCSA-N	489.569	2.449	30	40	JEEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	8861115	CTXIJAUHXGXTMV-UHFFFAOYSA-N	491.639	2.303	30	40	JEEB	
COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	21334070	UMDPELHUDIYJAR-JIHGJWPOSA-N	486.550	2.476	30	40	JEEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc2c1OCO2	96335813	CYEZMWROTLRWGR-IBGZPJMESA-N	472.519	2.396	30	40	JEEB	
Cc1cc(S(=O)(=O)/N=C(\NN)NNc2cccc(C(F)(F)F)n2)c(S)cc1Cl	6005867	UJSGNXMWDWTENE-UHFFFAOYSA-N	454.887	2.476	30	40	JEEB	
O=S(=O)(c1c(F)cccc1F)N1CCN(/C(S)=N\Cc2ccc3c(c2)OCO3)CC1	13682925	RZGCWQDWSZOYDH-UHFFFAOYSA-N	455.508	2.486	30	40	JEEB	
C[C@H](NC/C(O)=N/c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccco1	82061334	WFQAZNGBCNJHOI-KRWDZBQOSA-N	478.571	2.076	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c1C	100446515	XGHRTHYPISCHEA-ZMESVYRVSA-N	473.551	2.234	30	40	JEEB	
CCC/N=C(\O)c1ccccc1N1CCN(CCCN2CC(=O)N3CCCC[C@H]3C2=O)CC1	13861482	GSKGCFDOBWFZBI-QFIPXVFZSA-N	455.603	2.137	30	40	JEEB	
Cc1cc(C)c2c(c1)/C(=N\OCC(=O)Nc1cccc(S(=O)(=O)N3CCCC3)c1)C(=O)N2	25058827	UTKCJITWGIIJDJ-UHFFFAOYSA-N	456.524	2.399	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1F	102742015	UNQWXHJYUQAHKQ-JBCNATCCSA-N	455.486	2.373	30	40	JEEB	
COCc1cc(C)nc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)c1C#N	408541866	FHUSGFWNTZHRIN-UHFFFAOYSA-N	456.484	2.238	30	40	JEEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101313083	XOJRZFPVONOSDV-XNONZUHUSA-N	453.586	2.430	30	40	JEEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OC)c2)C(=O)NC1=S	408902269	GQNNIWGGLHDDGU-KPKJPENVSA-N	483.340	2.212	30	40	JEEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)O	3957083	VWQWXZAWFPZJDA-RRDJUGERSA-N	462.539	2.197	30	40	JEEB	biogenic,in-vitro
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	6007075	CDGNAJQMMNFZRS-KTIPNOMGSA-N	462.955	2.261	30	40	JEEB	
N#Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)sc2c1CCC2	8861337	LTOLYMFCINYKAW-CYBMUJFWSA-N	467.503	2.414	30	40	JEEB	
COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@@H](C)O[C@H](C)C2)SC1=S	11614282	ORDSXEVMFWMMHP-BJWGCBOCSA-N	462.597	2.027	30	40	JEEB	
Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c(=O)c(C#N)c1C	24173311	WTKFYTHHAABVRD-GASCZTMLSA-N	457.556	2.037	30	40	JEEB	
CC(C)N1C(=O)/C(=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c2ccccc21	9097034	AGDLVMHGENRTCR-ATJXCDBQSA-N	473.511	2.187	30	40	JEEB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1	13100515	ZGSYZAKNNPKMIX-MDZDMXLPSA-N	459.549	2.489	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102527158	FBXIDMWZAUCTNR-ZHHPLPSFSA-N	482.533	2.466	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2)c1C	102872159	FYPGGNXBANVSNM-IAMBOQNYSA-N	497.548	2.181	30	40	JEEB	
N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1	9185065	XXPCSGLOBLHSCK-QWXGMBFCSA-N	496.386	2.023	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2C2CC2)CC1	12769961	IXUFSPGUISTXFV-QHCPKHFHSA-N	470.620	2.462	30	40	JEEB	
C=CCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nnc1[C@H]1CCS(=O)(=O)C1	12780359	BBUGJJMYNGTRMZ-HOCLYGCPSA-N	450.586	2.172	30	40	JEEB	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@]2(OC(c3ccccc3)=CC2=O)[C@]12OC(c1ccccc1)=CC2=O	13779311	OBLAAFXTCWDHCU-MNHALERFSA-N	460.438	2.337	30	40	JEEB	
COc1ccc(/C(C)=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(O)c1	102952112	LVKINKMTZUKKLT-DEDYPNTBSA-N	450.473	2.166	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O[C@H](C)C(=O)O	409408246	XBRITZITEDPNEG-HTJBVVOSSA-N	463.284	2.451	30	40	JEEB	
COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	8817170	XAWNUDRSBBFOIF-MRJHHRETSA-N	486.521	2.449	30	40	JEEB	
N#Cc1oc2ccccc2c1NC(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O	9703905	YYKOTJKDCSVWBL-UHFFFAOYSA-N	462.374	2.381	30	40	JEEB	
Cc1cc(C)nc(N2CCN(C[C@@H](O)Cn3c4ccccc4n4c(=O)cc(C)c(C#N)c34)CC2)n1	20591364	UUJNNVGKZZSRGN-HXUWFJFHSA-N	471.565	2.024	30	40	JEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1	35343878	YBSGTJRWBGYIAN-UHFFFAOYSA-N	476.580	2.194	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1	9579807	CHSFMEAKXLVZFP-QFIPXVFZSA-N	492.557	2.025	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	32639537	STLZVSZYZVJPQV-NWCBFNCISA-N	459.977	2.466	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1	12847426	PFMKKRYHTKPKBF-UHFFFAOYSA-N	463.498	2.337	30	40	JEEB	
COc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32635293	RKJSXUYKYWRADM-BEDPTPRDSA-N	469.585	2.211	30	40	JEEB	
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)N3CCOCC3)n(-c3cccc(Cl)c3C)c2=O)c1	33528014	HEBKJERXSBHERZ-XQWBXMLZSA-N	495.988	2.231	30	40	JEEB	
CC1(C)C(=O)CC[C@]2(C)C3=C([C@H](O)C[C@H]12)[C@]1(C)[C@H](O)C[C@H]([C@]2(CO)CCC(=O)O2)[C@]1(C)CC3=O	1549184575	ZWSSUJUKSFQJAP-VIHGBJJLSA-N	474.594	2.494	30	40	JEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	9042968	UENRQPJPFGEBAB-QFIPXVFZSA-N	480.517	2.392	30	40	JEEB	
COc1cc(C#N)ccc1OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	9050586	WMTXXYRYEVCORT-UHFFFAOYSA-N	465.915	2.259	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(OC)cc2)cc1	22867626	HZBVMVMOAMLSLD-QFIPXVFZSA-N	451.523	2.187	30	40	JEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccs1	8738639	UEVJSDYCGBLCGB-LFVOPCPISA-N	477.608	2.372	30	40	JEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccs1	8738640	UEVJSDYCGBLCGB-WOOAAIBNSA-N	477.608	2.372	30	40	JEEB	
Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C	9065427	UGPHUSVJUSWSHG-XIMCHAMWSA-N	496.955	2.281	30	40	JEEB	
CCC[C@H](C)N1CCN(C(=O)c2ccc(C)c(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1	71328642	KNZLJLNOCQFVSX-DBVUQKKJSA-N	464.657	2.431	30	40	JEEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316821	HNFCPUPJEDJRHS-ATFOBUCTSA-N	486.877	2.061	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c1C	102517918	KYKDIYZJYHOSMQ-OBVHCKHUSA-N	467.522	2.172	30	40	JEEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1	102863690	QZFZLOLVDNWJHK-ASBZNUFUSA-N	483.521	2.188	30	40	JEEB	
O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	15315448	DFELQQIFHHBXEX-FYJGNVAPSA-N	466.903	2.132	30	40	JEEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)o1	20438174	FKCWFVMXFQMODM-VWLOTQADSA-N	465.506	2.019	30	40	JEEB	
C=CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	36638591	RQAHFYKLFHNCLG-IHHSFFOWSA-N	479.624	2.405	30	40	JEEB	
COc1ccc(NCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1	9492041	KCBVPPDDIPRXIP-UHFFFAOYSA-N	464.931	2.292	30	40	JEEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1	24147595	NTLYWASXNUCOFB-HHHXNRCGSA-N	475.545	2.426	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1	102820578	PEUHHPWIPHHSGU-JBCNATCCSA-N	488.562	2.491	30	40	JEEB	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)C(=O)Nc1ccc(C#N)cc1	10689114	LZBAUQMBDZZFJS-DNVCBOLYSA-N	457.508	2.200	30	40	JEEB	
COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	13085110	ATVYXXLCBXRVJG-QFIPXVFZSA-N	463.538	2.427	30	40	JEEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1O[C@@H](C)C(=O)O	409403880	JILRFPPLAVKHPD-WQFFQYHTSA-N	463.284	2.451	30	40	JEEB	
N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1	14108248	HLANXVDAVPQKRF-UHFFFAOYSA-N	464.591	2.467	30	40	JEEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313081	XOJRZFPVONOSDV-MYSGOMSKSA-N	453.586	2.430	30	40	JEEB	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1ccc(S(=O)(=O)N(C)C)cn1	12734922	GHIOEXHIXSKHPF-UHFFFAOYSA-N	465.601	2.389	30	40	JEEB	
COCCCNC(=O)/C(C#N)=c1\s/c(=C/c2ccc(C)o2)c(=O)n1-c1ccc(C)cc1C	33789369	IYXLBDNKXWIJRC-ITNMUAJVSA-N	451.548	2.073	30	40	JEEB	
C#Cc1cccc(Nc2cc(Nc3cc(S(=O)(=O)NC)ccc3S(C)(=O)=O)ncn2)c1	218304493	YKBQYUYJOQLQHB-UHFFFAOYSA-N	457.537	2.257	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1OC	8817313	NOOOTEALYWBVBJ-QFIPXVFZSA-N	467.522	2.399	30	40	JEEB	
COc1cc2c(cc1OC)/C(=C/C(=O)CCc1ccc(S(=O)(=O)N3CCOCC3)cc1)NCC2	13591159	KHYAZZWNQORLIH-KQWNVCNZSA-N	486.590	2.413	30	40	JEEB	
N#Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1	36403746	HILIFYFKUJHZOY-UHFFFAOYSA-N	463.357	2.266	30	40	JEEB	
COc1ccc(CCNC(=O)CO/N=C(\N)[C@@H]2CCCCN2C(=O)OC(C)(C)C)cc1OC	48236137	OYEJDKNPBOUYOK-KRWDZBQOSA-N	464.563	2.441	30	40	JEEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C(\O)CN1CCN(c2ccc(O)cc2)CC1	57341519	PFPWVWCQYFAJTM-UHFFFAOYSA-N	474.583	2.132	30	40	JEEB	
CCOC(=O)[C@@](NC(C)=O)(OC[C@H]1COC(C(F)(F)F)(C(F)(F)F)O1)C(F)(F)F	98023023	UIVKZHUJLURNNS-IONNQARKSA-N	451.238	2.197	30	40	JEEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C2\SCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	100123053	PMKMZCUWOMVQBX-QOCHGBHMSA-N	496.592	2.086	30	40	JEEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)c1	102562253	JCRVIHDCGXIRPK-NHFXJNLRSA-N	472.450	2.043	30	40	JEEB	
COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)ccc1OC(F)F	3432757	LQIGAABFXHSRFH-UHFFFAOYSA-N	451.451	2.315	30	40	JEEB	
CC(=O)NS(=O)(=O)c1ccc(NN=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1	1563189	JATLLOZTRRHIRM-UHFFFAOYSA-N	477.502	2.274	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N(CCc1nnc2ccccn12)S(=O)(=O)c1ccccc1C#N	12569439	HYDRXXUWHVFSBD-UHFFFAOYSA-N	492.542	2.095	30	40	JEEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C)c1ccccc1	13764455	OXTIBSLMMUAGAS-AXNZHVIBSA-N	462.510	2.008	30	40	JEEB	
COC(OC)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H]1COC(C)(C)O1	5063463	IMSKFQCOQDKJKO-XMTFNYHQSA-N	460.545	2.359	30	40	JEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccc(Br)cc31)n2Cc1ccccc1	6444764	QNWGZSCGKCYBJP-UHFFFAOYSA-N	494.309	2.002	30	40	JEEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1	9633610	DOXFTWMAJRYBDW-UHFFFAOYSA-N	496.339	2.419	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)cc1	9726621	PIWJKBFPGGWCRQ-UHFFFAOYSA-N	486.557	2.498	30	40	JEEB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	25248111	DYKKXHNQKXTRHC-UHFFFAOYSA-N	487.534	2.094	30	40	JEEB	
C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	16035690	ZNLMULQIVODLPT-UHFFFAOYSA-N	495.960	2.449	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c(O)c1	20309521	KYSSAWBDSSNQOJ-OAQYLSRUSA-N	483.477	2.220	30	40	JEEB	
Cc1ccc(S(=O)(=O)N/N=C\c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]	96686782	JHBGPOHSGXAKOF-NVMNQCDNSA-N	477.484	2.404	30	40	JEEB	
C=C1C(=O)[C@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2OC(C)=O)[C@@]12CCC[C@@](C)(CO[C@H]1O)[C@H]2C[C@H]3OC(C)=O	100359433	MFPFSPOVOCFXOL-CKEHKPONSA-N	490.549	2.088	30	40	JEEB	
N#Cc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1	10037320	RJHWXEXRUKQHOL-IBGZPJMESA-N	499.593	2.221	30	40	JEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(F)cc1	102561137	QNOFEZWVCRHMIJ-LFVOPCPISA-N	462.499	2.144	30	40	JEEB	
C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@]2(O)[C@H]1C[C@]2(C)C[C@@H]1OC(=O)[C@@]2(C)O	118936615	FKQUQCYOBZEPTK-YOQQWMHQSA-N	486.605	2.300	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3cccc(C(F)(F)F)c3)CC2)cc1	12981670	LAWRVDUOYSLXNE-UHFFFAOYSA-N	453.442	2.489	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)CC1	32781585	UAMLLCZLCXJBDK-HSZRJFAPSA-N	482.606	2.149	30	40	JEEB	
N#CCCN(CCC#N)C(=O)COC(=O)[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O	32922182	LCNSHRKWRGQMHI-INIZCTEOSA-N	452.389	2.137	30	40	JEEB	
NC(=S)N/N=C/c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1	408762917	CMHQCWASXOWNKP-CAOOACKPSA-N	459.303	2.292	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccc(OC)c1	408951166	MTRFQCSWXCLJQH-UKQVIMOZSA-N	498.536	2.216	30	40	JEEB	
COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604406068	ZWBTVBYYHPQPEZ-RHTHQAGFSA-N	493.516	2.026	30	40	JEEB	biogenic
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	4766484	KFFLFDYNZODULP-LLSQANQASA-N	458.467	2.397	30	40	JEEB	
C=CCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O	9003914	OHCMNVKEYJRLDG-CQSZACIVSA-N	455.627	2.389	30	40	JEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)cc1	102875563	KTSURBTZZYBDSH-YDJIHCHBSA-N	474.535	2.014	30	40	JEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccc2c(c1)OCCO2	8740837	XBCARJGAUCOCBF-MRJHHRETSA-N	454.479	2.195	30	40	JEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2	9423148	HCLFMJGZPOMOHH-CNGABWEESA-N	474.516	2.102	30	40	JEEB	
N#Cc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	9743949	VHAHGIVEWOKKOJ-GOSISDBHSA-N	458.515	2.386	30	40	JEEB	
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)OCC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	21986256	GCQGWSUDESAYCU-WRPMAZRASA-N	474.550	2.219	30	40	JEEB	
C=CCn1c(COc2ccccc2F)nnc1SCCCn1c(=O)c2c(ncn2C)n(C)c1=O	23592367	YJSJFGIVKAYAQK-UHFFFAOYSA-N	485.545	2.112	30	40	JEEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)ccc1O	102885653	QVFPPWKOGKXKEA-YDJIHCHBSA-N	472.450	2.130	30	40	JEEB	
C[C@@H]1CN(C(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	255961441	FYHOEYZYPDASGB-KQULMXBQSA-N	482.653	2.342	30	40	JEEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(OC)c1	409304185	JGKNRVCNPFVYQM-UHFFFAOYSA-N	489.326	2.485	30	40	JEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)O	409402453	FGTTVFUPUZZUBR-JLMKVHRTSA-N	463.284	2.452	30	40	JEEB	
CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)C(=O)O)O1	1569999092	KUVGGCPFHYXHKI-DHDRHWLTSA-N	466.477	2.459	30	40	JEEB	
CCCCCCN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213	3624842	POWPKRVIMQJUMZ-UKILVPOCSA-N	453.466	2.294	30	40	JEEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	85907047	XPPSOAUERBQGOO-DKBVLJLISA-N	490.597	2.204	30	40	JEEB	
NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1	8935243	GQPNGYAOSKNWRF-GFMRDNFCSA-N	464.463	2.461	30	40	JEEB	
CCOC(=O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409404438	CTHXHVQABIJSNQ-MWDDYTRKSA-N	492.282	2.440	30	40	JEEB	
COc1ccccc1[C@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCN1CCOCC1	13724508	FAWPTTYUFIDNDP-NRFANRHFSA-N	452.511	2.013	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OC)cc1	408959052	YDEHJNWVMWSLHD-SRAHDCGTSA-N	498.536	2.216	30	40	JEEB	
COC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409352915	FNZMHNOEWBJSAN-UHFFFAOYSA-N	477.227	2.207	30	40	JEEB	
COc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	32634472	KLAUTSAKWOXJID-XSAZEUPQSA-N	469.585	2.211	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33702528	ZTBGTYNKSASNMX-MRXNPFEDSA-N	488.595	2.432	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccs1	408956349	RGZVVFNLJRUZDI-BROWTRMISA-N	474.539	2.269	30	40	JEEB	
Cc1cccc(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)/C(=N/N=C(/S)NN)C2=O)c1C	18156024	NCMFOQQNBUKTNQ-CRAHXNDLSA-N	466.548	2.244	30	40	JEEB	
CN(C)c1ccc(N2/C(=N\C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101490070	BIEDCAJMZLHPNA-VAYKLRKYSA-N	459.549	2.397	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2)c1C	102872157	FYPGGNXBANVSNM-HFEWCJDKSA-N	497.548	2.181	30	40	JEEB	
COC(=O)[C@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409404951	FKPXSZBUXWWBOV-UKXMPADASA-N	492.282	2.439	30	40	JEEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)o1	8914539	CBCXGDUEXUZRGK-NHFXJNLRSA-N	475.567	2.212	30	40	JEEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9665243	YHPKFHFQOASDPC-UHFFFAOYSA-N	463.899	2.028	30	40	JEEB	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)C(=O)Nc1ccccc1C#N	10689016	RSFISJPQVIAGTN-CRAIPNDOSA-N	457.508	2.200	30	40	JEEB	
C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	21668393	GLKHUPSFAOSHMA-GJZGRUSLSA-N	468.576	2.308	30	40	JEEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1	32507726	GDLGZSTZRLPUIF-NZBXZTISSA-N	474.560	2.264	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1O[C@H](C)C(=O)O	409405230	NPQTZXUTYMOUQD-HPSDOGTCSA-N	463.284	2.451	30	40	JEEB	
NC(=S)N/N=C1/C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C(=O)Nc1ccc(Cl)cc1	104273884	WWZIQDJTASLMPS-ODSPIHKRSA-N	450.307	2.311	30	40	JEEB	
NS(=O)(=O)c1ccc(-n2cccc2/C=N/N=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)cc1	2760259	PPNWPBOWIOXYKK-RYQLWAFASA-N	496.574	2.016	30	40	JEEB	
N#CCc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1	9604383	QBFBWGSZBSMQIG-UHFFFAOYSA-N	483.594	2.424	30	40	JEEB	
C/C=C(\C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@@H]2C(C)(C)[C@@]12OC(C)=O	253390602	PCASZNXKLGTEGB-VCPIELNQSA-N	488.577	2.018	30	40	JEEB	biogenic,in-vitro
CC1(C)C(=O)CC[C@]2(C)C3=C([C@H](O)C[C@H]12)[C@]1(C)[C@H](O)C[C@H]([C@@]2(CO)CCC(=O)O2)[C@]1(C)CC3=O	1549184572	ZWSSUJUKSFQJAP-RKAGAMSBSA-N	474.594	2.494	30	40	JEEB	
O=C(CO/N=C/c1ccc(Oc2ncccn2)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	40119639	HZXKRLUCBUHCMY-WGOQTCKBSA-N	497.533	2.279	30	40	JEEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cc(OC)c(OC)cc1Br)N2	105628162	MRLIOFMXBSLWHX-KPKJPENVSA-N	450.289	2.386	30	40	JEEB	
CC1(C)OC[C@]23C=CC(=O)[C@]12C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]312	252505047	IUXAGRKMQRVAMG-ASCBTARHSA-N	468.502	2.302	30	40	JEEB	biogenic,in-vitro
C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O	408917422	UFUKSJZSONPNLQ-KPKJPENVSA-N	473.244	2.433	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	32507722	BNBVSSUDUMQXDX-HLOYVEQYSA-N	490.003	2.475	30	40	JEEB	
CCCCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213	3624846	YHAUGIDVXYGLMW-BDYUSTAISA-N	495.528	2.172	30	40	JEEB	
C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	17306094	PMXNLVJDRSELAE-QGZVFWFLSA-N	481.582	2.369	30	40	JEEB	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1	18039247	HLYCRYJKNVUHNI-GOSISDBHSA-N	462.572	2.038	30	40	JEEB	
C=CCNc1nnc(Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])s1	36384751	UUWAYYMWWFRCCB-UHFFFAOYSA-N	456.575	2.132	30	40	JEEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCN(C)C)c1OC	102751559	YWIVPZWQIBYXGL-YDJIHCHBSA-N	456.543	2.428	30	40	JEEB	
C/N=C1/S/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)C(=O)N1C	979279	KXRRUVCILVLZMP-SEHSYKNOSA-N	462.265	2.295	30	40	JEEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918769	DADOOOYPFQVZKE-XDNMEAQZSA-N	499.608	2.131	30	40	JEEB	
C=CCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1	225801131	VRMIFUZEIDSZFE-UHFFFAOYSA-N	484.625	2.417	30	40	JEEB	
Cc1c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N	11614268	LBXZNRYFMRFXBA-YVLHZVERSA-N	456.549	2.396	30	40	JEEB	
C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc2c(c1)OCCO2	12734713	HLCOTBDCEXPYJM-INIZCTEOSA-N	456.524	2.107	30	40	JEEB	
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCCC1	20416419	VWBUREPICXPLAG-UHFFFAOYSA-N	453.565	2.284	30	40	JEEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21	40159085	VHTDWSOVMFHEBA-AOMKIAJQSA-N	462.572	2.272	30	40	JEEB	
NC(=O)C(/N=N\c1cc(S(=O)(=O)O)ccc1Cl)=N\Nc1cc(S(=O)(=O)O)ccc1Cl	104226462	OLFZUACQMFUNDZ-WQNZTSTFSA-N	496.310	2.481	30	40	JEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@H]3CCS(=O)(=O)C3)C[C@H]1C)C2=O	604404742	JTNARSCGDUEYGI-ZSMADZGOSA-N	469.943	2.188	30	40	JEEB	biogenic
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1C(=O)O	40135014	DPJPIHDFFWWTKV-UZYVYHOESA-N	451.526	2.307	30	40	JEEB	
CCC[C@H](C)N1CCN(C(=O)c2ccc(C)c(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1	71328644	KNZLJLNOCQFVSX-VDGAXYAQSA-N	464.657	2.431	30	40	JEEB	
CCCCn1c(N/N=C/c2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C	9159520	GEDLDQFQFNRETL-AWQFTUOYSA-N	465.308	2.146	30	40	JEEB	
C[C@@]12C(=O)N(/N=C/C(=O)NCCc3c[nH]c4ccccc34)CC(=O)N1CCc1c2[nH]c2ccccc12	12296715	BWPOTENCSAZYED-MSXNQDMMSA-N	482.544	2.436	30	40	JEEB	biogenic
CC(C)(C)NC(=O)CCN(/N=C/c1ccc(O)c(C(=O)O)c1)C1=NS(=O)(=O)c2ccccc21	16322855	WBAZZTSVAWPYMK-YDZHTSKRSA-N	472.523	2.180	30	40	JEEB	
Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1	20036125	ACFMYQMRSZJNKD-WCWDXBQESA-N	490.651	2.450	30	40	JEEB	
C=CCOC(=O)c1sc(NC(=O)CN2CCSC[C@@H]2C(=O)OCC)c(C(=O)OCC)c1C	97674837	UZWJHHNWFNBYEH-CQSZACIVSA-N	484.596	2.495	30	40	JEEB	
COc1ccc(-c2ccc(/C=N/Nc3nc(OC)nc(N4CCOCC4)n3)o2)c([N+](=O)[O-])c1	408718320	JXFIDIGIHOMIQD-CIAFOILYSA-N	455.431	2.340	30	40	JEEB	
COc1ccc(OC)c(/C(C)=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1	9138546	DHTSOVXRKFBSSF-KGENOOAVSA-N	464.500	2.469	30	40	JEEB	
CN1CCc2c(C#N)c(SCC(=O)NCCc3ccccc3)nc(N3CCOCC3)c2C1	20646508	BOXLEVQFYOKRRA-UHFFFAOYSA-N	451.596	2.229	30	40	JEEB	
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	100910834	XMIZPJRBHMBFNQ-FRQCXROJSA-N	464.861	2.314	30	40	JEEB	
CCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	250825888	NNNCCZODQRUEHT-XNBWIAOKSA-N	473.563	2.410	30	40	JEEB	biogenic
NNC(=S)N/N=C(\C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	17216056	HBURQZBWTNGUJE-KAHLMOIESA-N	497.320	2.183	30	40	JEEB	
Cc1ccc(NC(=O)CN2CCN(C(=O)CN3CCCN(Cc4ccc(C#N)cc4)CC3)CC2)cc1	28972612	BEYBSTOXUPFJEH-UHFFFAOYSA-N	488.636	2.157	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309851	QGHYIQREJASLEJ-JZCBXLCJSA-N	457.618	2.187	30	40	JEEB	
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12	106336482	XMIZPJRBHMBFNQ-JTDSTZFVSA-N	464.861	2.314	30	40	JEEB	
Cc1ccsc1/C=c1/s/c(=C(/C#N)C(=O)NC[C@H]2CCCO2)n(-c2ccc(F)cc2)c1=O	585145787	YGRNGWICMQCTFF-WFXLULHXSA-N	469.563	2.206	30	40	JEEB	
COc1cc(/C=C2\Oc3cc(OCC(=O)NCCC(=O)O)ccc3C2=O)cc(OC)c1OC	8995545	FENRTVJCLUWEQY-IUXPMGMMSA-N	457.435	2.298	30	40	JEEB	biogenic
N#CCCN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(F)cc1	9393208	RPRDVAIVBKUQPG-UHFFFAOYSA-N	492.485	2.080	30	40	JEEB	
C=CCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	12780345	BBUGJJMYNGTRMZ-GDBMZVCRSA-N	450.586	2.172	30	40	JEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	32634387	WQQQDZTUCCFNRJ-IRNXGYASSA-N	499.611	2.220	30	40	JEEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1	95948504	OBOXMQFWNKIANC-LJQANCHMSA-N	495.561	2.149	30	40	JEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(C)cc3)C2=O)cc1	98002312	XHXGXDNTTJCAAP-HMMYKYKNSA-N	483.571	2.373	30	40	JEEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(N)=O	409283477	QPSJCVANOVNZPK-UHFFFAOYSA-N	474.271	2.376	30	40	JEEB	
CCCCCCN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213	3624839	POWPKRVIMQJUMZ-ZCYQVOJMSA-N	453.466	2.294	30	40	JEEB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc1OC	6551835	DKOYRGNULGVCCE-QFIPXVFZSA-N	493.564	2.435	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2ccc3c(c2)OCCCO3)CC1	9583825	VFNJIGODPKHGJW-UHFFFAOYSA-N	473.576	2.345	30	40	JEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F	13686439	NJPWOHBQELHZOT-OAQYLSRUSA-N	456.518	2.477	30	40	JEEB	
O=[N+]([O-])c1cc(I)cc(/C=N\NS(=O)(=O)c2ccc(F)cc2)c1O	17187303	LDGIDXLZLYALTH-APSNUPSMSA-N	465.200	2.357	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1C	24193173	LKZSPLIIHAXPTO-HHHXNRCGSA-N	491.544	2.045	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32507534	UQJFVOMFEXUUIC-ACDXOUECSA-N	485.603	2.380	30	40	JEEB	
C=CCn1c(C)nnc1SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	8734270	WSFMUFZHXWRPKS-UHFFFAOYSA-N	471.992	2.178	30	40	JEEB	
C[C@@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)C1CC1	13109361	YFTVVOXERGRESE-SFHVURJKSA-N	478.924	2.474	30	40	JEEB	
N#CCCCCC12[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12	104302533	UPTACKWVJNZJIM-BCPKBRJFSA-N	486.484	2.118	30	40	JEEB	
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1C[C@@H]1CCCO1	35349113	KKIOTRXBUHTKHV-NRFANRHFSA-N	470.595	2.345	30	40	JEEB	
CCN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101315088	PYMYFRCCGAWFTH-GHQWAJHESA-N	467.613	2.239	30	40	JEEB	
COCCN(CCOC)C(=O)c1csc(Nc2cc(C3CCN(CC#N)CC3)nc(C)n2)n1	585294373	QJRLQFZJWVHLQV-UHFFFAOYSA-N	473.603	2.423	30	40	JEEB	
CCc1ccc(OC[C@H](O)Cn2c(N/N=C(\C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	6197608	HWIVITQPJCMXCR-UPHQNKNSSA-N	476.537	2.262	30	40	JEEB	
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCCN2CCOCC2)cc1	9846280	DQTLHBLRTAKXRH-QFQHGQMMSA-N	461.540	2.205	30	40	JEEB	
N#CCCN(C(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1)c1ccc(F)cc1	10563584	YBEJBQYJJGBOCI-UHFFFAOYSA-N	451.501	2.432	30	40	JEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304440	KGSTVUHLXBZKQR-VAIHUBBGSA-N	462.549	2.384	30	40	JEEB	
COc1cc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC#N	9583183	XUOBIQNKNSBHJU-SOFGYWHQSA-N	457.508	2.270	30	40	JEEB	
O=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	14359322	KUBPHDGCNDTDEP-FQEVSTJZSA-N	487.534	2.259	30	40	JEEB	
C[C@@H]1Cc2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc2N1S(C)(=O)=O	35307332	JCJKRVLHBAJCLA-CQSZACIVSA-N	476.580	2.120	30	40	JEEB	
C=CCN(CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	100517106	IHOWRWZSZUUKCI-NCOADZHNSA-N	452.338	2.425	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)c(OC)c1	102562719	GRVREKHMZFGVMX-YDJIHCHBSA-N	472.450	2.043	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCN(C)C)cc1OC	102744466	JQWMQYXDQDLNJN-JBCNATCCSA-N	456.543	2.428	30	40	JEEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1	102894107	MMBJMPORIYBMPK-NHFXJNLRSA-N	456.451	2.424	30	40	JEEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	214653550	DMRHYPQHIOSQPR-LFIBNONCSA-N	450.900	2.256	30	40	JEEB	
CCOc1cccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c1OCC(=O)O	409213950	WNLCNHAUQNANCM-MYYYXRDXSA-N	493.524	2.182	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1OC	6499092	OHDYUTYXXYIQBQ-OAQYLSRUSA-N	453.495	2.009	30	40	JEEB	
COc1cc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	9122996	IZCBLOXLAIIALO-YDJIHCHBSA-N	455.511	2.481	30	40	JEEB	
C=CCN(CC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1)Cc1ccc(Br)s1	12985747	PIBKVDPNBTYELA-UHFFFAOYSA-N	451.346	2.335	30	40	JEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F	13686443	NJPWOHBQELHZOT-NRFANRHFSA-N	456.518	2.477	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(N4CCN(C)CC4)nc3)nnc12	14521419	DLFCWZCKJJODPA-UHFFFAOYSA-N	490.593	2.108	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	20267146	JGAYUUOYYFUWFD-QHCPKHFHSA-N	480.517	2.464	30	40	JEEB	
COc1ccc(OC)c([C@H](C)NC(=O)CO/N=C(\N)c2ccc(-n3nc(C)cc3C)nc2)c1	58441604	UYBWWLPJBFITOT-INIZCTEOSA-N	452.515	2.416	30	40	JEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C)cc1	102892742	FHOYWTPUMNKMAH-NHFXJNLRSA-N	458.536	2.313	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2nc(N3CCOCC3)ncc2C#N)nnc1-c1cccs1	19796942	PLSLDXWMZXPPQZ-UHFFFAOYSA-N	468.568	2.422	30	40	JEEB	
CCOCCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	96306666	WRELOXKYZLDTND-WGOQTCKBSA-N	476.537	2.495	30	40	JEEB	
O=C1C(=C2N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]23)C(=O)c2ccccc21	100910790	AJLCTKXPLXJYIC-JJRVBVJISA-N	471.252	2.489	30	40	JEEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309474	RVTNUOYGEUQJLB-BEDPTPRDSA-N	453.586	2.430	30	40	JEEB	
CC1(C)Cc2c(C#N)c(N3CCN(CC(=O)NC[C@H]4CCCO4)CC3)nc(-c3ccco3)c2CO1	9483135	GRFJDOUZPPVVMX-GOSISDBHSA-N	479.581	2.482	30	40	JEEB	
Cc1c(NC(=O)CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c(=O)n(-c2ccccc2)n1C	23075554	ARDOBHNGSRVPPM-UHFFFAOYSA-N	487.520	2.365	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1C	102928145	OOKFRXWHUVWLJV-MOBKVPTQSA-N	452.507	2.463	30	40	JEEB	
COC(=O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409358761	NTPJOSCKTHTBFO-UHFFFAOYSA-N	462.256	2.307	30	40	JEEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O	3285832	SGLZNSFWBRATFN-UHFFFAOYSA-N	456.798	2.288	30	40	JEEB	
CCOc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)cc1OC	9921240	MUYJIYLUILYZAF-UHFFFAOYSA-N	475.523	2.360	30	40	JEEB	
O=c1[nH]c2ccc(Nc3nc4nonc4nc3N/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)cc2[nH]1	15163181	CZXYLLCFOWCTQE-CGOBSMCZSA-N	476.369	2.009	30	40	JEEB	
N#Cc1ccc(N2CCC(C(=O)N3CCC(NS(=O)(=O)c4ccccc4)CC3)CC2)nc1	32882425	AOOPZTBBRUGCSO-UHFFFAOYSA-N	453.568	2.139	30	40	JEEB	
O=C(c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccc(F)cc2)CC1	2688602	MRKQHSIDFVGTBE-UXHICEINSA-N	474.583	2.278	30	40	JEEB	
CO[C@H]1OC[C@H](OC(C)=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4919079	HOIPUGLPGISLIL-HIUFNZKISA-N	464.492	2.229	30	40	JEEB	
CCc1ccc(OC[C@@H](O)Cn2c(N/N=C(\C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	8935257	HWIVITQPJCMXCR-DVQSINOTSA-N	476.537	2.262	30	40	JEEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)cc1OC	32508236	OXKCAAQQJVLMHU-OTYLHDSMSA-N	490.559	2.277	30	40	JEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCS(=O)(=O)NC(C)C)C[C@H]1C)C2=O	604405145	KZSBMZGMMGJHSC-GTJPDFRWSA-N	486.974	2.081	30	40	JEEB	biogenic
COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1	18466950	KMLRVNZINWERQA-JXMROGBWSA-N	471.432	2.492	30	40	JEEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	32508232	OIAYOIHUMVLXAM-UEZDXALASA-N	460.533	2.268	30	40	JEEB	
N#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)CS[C@@H]2CCS(=O)(=O)C2)CC1	89781104	QFZMIAJUPMELJZ-SJORKVTESA-N	472.430	2.078	30	40	JEEB	
CCCCc1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2	95472483	XKKBVPZMPXRBMV-UHFFFAOYSA-N	455.603	2.128	30	40	JEEB	
COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C(C)=N/CCN2CCNCC2)cc1	13425506	DIIJGJVUORGPAL-YZSQISJMSA-N	464.526	2.464	30	40	JEEB	
COC(=O)c1ccc(O)c(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)c1	16322853	RSJXDYAYPDHBIW-ZVHZXABRSA-N	486.550	2.269	30	40	JEEB	
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccc(C)cc3)c2=O)cc1	97993611	MYENDEKMPZAXFQ-DZLBOJMASA-N	473.554	2.120	30	40	JEEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1	102888708	DVZREYFHHNXHPQ-NXLSWJSLSA-N	493.560	2.278	30	40	JEEB	
C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@]2(O)[C@@H]1C[C@]2(C)C[C@@H]1OC(=O)[C@@]2(C)O	118936613	FKQUQCYOBZEPTK-JPQJKUFCSA-N	486.605	2.300	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c1C	8860139	OJLFLHFFAPEQOQ-OAQYLSRUSA-N	482.537	2.114	30	40	JEEB	
C=CCN1C(=O)/C(=c2/sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)c2ccccc21	13636002	OCFBZBOYVGGKTJ-VHEBQXMUSA-N	462.918	2.206	30	40	JEEB	
CSc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1[N+](=O)[O-]	16044124	FNCZAVYPHCBEMV-LBPRGKRZSA-N	478.508	2.037	30	40	JEEB	
N#Cc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c1	72332074	OYXJJLIUGXRBEI-UHFFFAOYSA-N	485.500	2.479	30	40	JEEB	
C=C1C(=O)[C@]23[C@H](OC(C)=O)C[C@H]4[C@@]5(CCC[C@@]4(C)COC5=O)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3OC(C)=O	100359405	QDACHFVOYMEETD-LHKAWVFLSA-N	488.533	2.296	30	40	JEEB	
Cc1ccccc1OC[C@H](O)Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C	9065424	UGPHUSVJUSWSHG-ROJKJRQJSA-N	496.955	2.281	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(OC)cc2)cc1	22867623	HZBVMVMOAMLSLD-JOCHJYFZSA-N	451.523	2.187	30	40	JEEB	
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12	100910829	XMIZPJRBHMBFNQ-BXWFABGCSA-N	464.861	2.314	30	40	JEEB	
C=C1C[C@@H]2[C@]3(C)[C@@H]4CC(=O)C(C)(C)[C@@]43C(=O)[C@]3(O)OC4=C(C)OC(=O)[C@]1(C)[C@@]4(C(=O)OC)[C@@]23C	1772591790	PDDLDFKDUFHWDL-YVFARMCOSA-N	470.518	2.446	30	40	JEEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NC(N)=O)c1	3465400	XMYOJXWMXFTNMB-CYBMUJFWSA-N	465.915	2.462	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1	10751525	MPQFDXVCXWMPSG-UHFFFAOYSA-N	461.927	2.058	30	40	JEEB	
N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1	12601139	AOSUIENVKDSVOZ-UHFFFAOYSA-N	470.551	2.197	30	40	JEEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCN1CCOCC1	13721449	NSJRSVSESMBACQ-NRFANRHFSA-N	454.527	2.336	30	40	JEEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCCCn1c(=O)[nH]c2ccccc21	18760950	NZFXQRIABLLQLA-RUZDIDTESA-N	460.490	2.428	30	40	JEEB	
C=C1C[C@H]2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C)C(C)(C)C(=O)C[C@H]3O	35270833	YGLJLBFWQLNDEJ-SJDODCRFSA-N	488.533	2.010	30	40	JEEB	biogenic,in-vitro
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCN4CCOCC4)o3)cc2)C1	12421270	PYPQZUKFPKEHRV-QGZVFWFLSA-N	459.572	2.378	30	40	JEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	35336492	OLWSEYDFANRZQA-OAHLLOKOSA-N	496.636	2.258	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1	102486559	BXPMOTWUWFUNKQ-MOBKVPTQSA-N	452.507	2.458	30	40	JEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(F)cc1	102561132	QNOFEZWVCRHMIJ-WOOAAIBNSA-N	462.499	2.144	30	40	JEEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I	9293200	SLJHXPSQRHTVEG-XTJHUYNNSA-N	450.323	2.303	30	40	JEEB	
N#CC1(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CCCCC1	9908615	WCDAESQJOZAVJB-KRWDZBQOSA-N	453.948	2.379	30	40	JEEB	
CN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24192941	JPSQABCHXGWKNV-AREMUKBSSA-N	461.518	2.118	30	40	JEEB	
CCN1C(=O)C[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)S/C1=N/c1ccc(OC)cc1	61882705	NUMULOGYCZZJQO-FOFUNRBPSA-N	490.607	2.043	30	40	JEEB	
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13041840	ZCZUJKCIHMZLLF-KDURUIRLSA-N	474.583	2.441	30	40	JEEB	
COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)cc1	30874751	QEMNXZUMQKJIKO-UHFFFAOYSA-N	453.362	2.155	30	40	JEEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(N)=O	409294283	BBRPWIJEUNXBLE-UHFFFAOYSA-N	460.244	2.122	30	40	JEEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br	409125548	AVKPZZFBCKFAHJ-LFIBNONCSA-N	465.325	2.356	30	40	JEEB	
NC(=O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409408608	YTXYOZUGEWBJRS-FCIDVOKBSA-N	497.143	2.217	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(OC)c1	102735959	GLBUNCLXOJWELE-HOGKFDNTSA-N	452.507	2.458	30	40	JEEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)n[nH]c2C)C(=O)C(=O)N1CCCN1CCOCC1	102738614	OPLXBRUCQITKMS-JBCNATCCSA-N	454.527	2.179	30	40	JEEB	
C/C(Cl)=C/Cn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	6013699	DQGIEKFHBZJWHD-XFIBDBBJSA-N	467.711	2.480	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2	15880041	FSASUQWWNOXEGN-QFIPXVFZSA-N	450.491	2.368	30	40	JEEB	
COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4cccc(OC)c4O)c3N)ccc2C1=O	100035877	ULSNCNUVHUNMCF-UHFFFAOYSA-N	476.445	2.309	30	40	JEEB	biogenic
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C(=O)NC1=S	408902249	MLYSECWJQINVPB-KPKJPENVSA-N	483.340	2.212	30	40	JEEB	
CC1=C(CCOP(=O)(O)O)[S@+](C(=O)c2ccccc2)[CH]N1Cc1cnc(C)nc1N	585656263	VCSFIMHXALHHBN-PMERELPUSA-O	450.457	2.492	30	40	JEEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccc(Cl)cc1	13512705	JLYJFRNKVHHEPX-MAFAOTQISA-N	482.928	2.353	30	40	JEEB	
NC(=O)C1=c2s/c(=C/c3ccccc3)c(=O)n2C(N)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1	16451028	GXYYPZVUYYFQNE-UZLGTAQGSA-N	479.561	2.182	30	40	JEEB	
N#Cc1ccsc1NC(=O)CCN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1	12690199	DYXAUHZEBRBBLD-UHFFFAOYSA-N	458.487	2.372	30	40	JEEB	
O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	14071376	SAKIQHZGPGCFOL-XYPWUTKMSA-N	461.540	2.034	30	40	JEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c1	26111703	PAISEMXSZMPHEE-UHFFFAOYSA-N	451.548	2.295	30	40	JEEB	
CC1(C)OC[C@@]23C=CC(=O)[C@]12C(=O)[C@@H](O)[C@]1(C)[C@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	100070745	IUXAGRKMQRVAMG-PNANOCJDSA-N	468.502	2.302	30	40	JEEB	biogenic,in-vitro
COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1	2230932	FIZFDMQYBXRJJQ-RXGDTHHRSA-N	457.511	2.320	30	40	JEEB	
CO[C@H]1OC[C@@H](OC(C)=O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4919077	HOIPUGLPGISLIL-DYQZNNLLSA-N	464.492	2.229	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	20561501	OHGRKQICVPIWCI-FOPRYUNUSA-N	489.521	2.212	30	40	JEEB	
CCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	250825885	NNNCCZODQRUEHT-OOYIDZMOSA-N	473.563	2.410	30	40	JEEB	biogenic
COc1ccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1[N+](=O)[O-]	408730336	FTHSHXVSQWYTFO-HMAPJEAMSA-N	450.459	2.237	30	40	JEEB	
CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3OC)CC2)cc1	13038057	OZSHWCVPJVRACS-UHFFFAOYSA-N	486.594	2.347	30	40	JEEB	
N#CCCN(CCC#N)c1ccc(C[C@@H]2C(=O)N(c3cccc(S(=O)(=O)O)c3)N=C2C(=O)O)cc1	8627762	BSNQXVUXXFQUET-FQEVSTJZSA-N	495.517	2.213	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1OC	102539488	QMAJNQRCCQSWPM-HOGKFDNTSA-N	452.507	2.458	30	40	JEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	9244152	SHAJBJMKHOKTMN-AYWGPLOBSA-N	480.517	2.307	30	40	JEEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(OCC)c2)C1=O	409131792	XZXNQFFTVUHUBV-MDWZMJQESA-N	486.262	2.320	30	40	JEEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1	8996454	XQOOMYQSDUPOHO-HOGKFDNTSA-N	468.506	2.458	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC	8996770	ITKKXQAIFCMAEZ-HOGKFDNTSA-N	468.506	2.458	30	40	JEEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cnc2cc(C)nn2c1C	12799035	GROWALPNNZRXPL-HYARGMPZSA-N	473.515	2.111	30	40	JEEB	
N#Cc1ccc(CN2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1	13109350	QMGHTBRXMQNELZ-UHFFFAOYSA-N	466.607	2.450	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1OC	8817314	NOOOTEALYWBVBJ-JOCHJYFZSA-N	467.522	2.399	30	40	JEEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	27017436	LEISFVWGZRXPRG-UBXANZILSA-N	464.499	2.483	30	40	JEEB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O	23436742	RBJVSBWYQBJPGU-CJAUYULYSA-N	451.571	2.339	30	40	JEEB	
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3cc(C)ccc3C)c(=O)n2-c2ccc(F)cc2)CC1	96793279	WIZOARQRRBQGJA-QCKPYFJXSA-N	490.604	2.322	30	40	JEEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	102508998	NASHGJLBPWQSGU-MRJHHRETSA-N	486.521	2.368	30	40	JEEB	
CCOc1cc(/C=N/N=C(\N)c2nonc2N)ccc1OC(=O)c1ccc([N+](=O)[O-])c(C)c1	9724521	JXJMOQBFTZBUHR-AUEPDCJTSA-N	453.415	2.226	30	40	JEEB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(C(=O)c1ccc(C#N)cc1)C2	1549167676	RASOJBAJPIGPEW-QHCPKHFHSA-N	472.545	2.260	30	40	JEEB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N(C#N)Cc2ccccc2)[C@@H]1OS(C)(=O)=O	4887155	ZUQUBSYMNMUBGH-ZKPZVSKHSA-N	474.535	2.169	30	40	JEEB	
COCCn1cc(C(=O)c2ccccc2OCC(=O)N2C[C@H](C)C[C@@H](C)C2)cc(C#N)c1=O	9562100	HQDXOLQRWNAEGZ-QZTJIDSGSA-N	451.523	2.481	30	40	JEEB	
CCc1cc(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n2c(nc3ccccc32)c1C#N	9672243	RQFLJERLCPDVMG-LBPRGKRZSA-N	462.535	2.265	30	40	JEEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F	32876768	BXZASJVURFKKOO-NSHDSACASA-N	462.384	2.256	30	40	JEEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(OCC)c21	100909985	AZYRNNSNVSMINH-VHXPQNKSSA-N	485.587	2.497	30	40	JEEB	
CCOC(=O)Cc1csc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)n1	8882050	OXFBBJIHPOMGLB-UHFFFAOYSA-N	482.609	2.450	30	40	JEEB	
Cc1cc(C)c(C)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)c1C	102612494	NCQREQTZXWVHTB-OQICMLARSA-N	456.564	2.465	30	40	JEEB	
COC(=O)[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4824838	GGDHRBZBKSCHGZ-KBXCAEBGSA-N	465.440	2.337	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32634811	HJEIWVXRHYNIPU-KJSDEICGSA-N	475.539	2.481	30	40	JEEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	102694641	HUUWHALUTPIIJL-BCTIHFFESA-N	455.488	2.082	30	40	JEEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OCC)c(OC)c2)C1=O	409144185	OFLAPIYCWOEBRF-MDWZMJQESA-N	486.262	2.320	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	32503792	HAIRXSXXLQPTGQ-YRUMVWCYSA-N	474.004	2.462	30	40	JEEB	
C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C#N)cc1	14138871	HTBPDCBOYSENFV-BEFAXECRSA-N	485.518	2.053	30	40	JEEB	
CCOC(=O)C(=O)[C@@H](/C(=N\N(C)C)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2[nH]c1=O	17216059	IKKCDXPZMQQPIR-KOZAYMPMSA-N	477.521	2.312	30	40	JEEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CSc2nnnn2-c2ccccc2)CC1	30533133	FOILQNPNMFCWBI-UHFFFAOYSA-N	462.495	2.223	30	40	JEEB	
CC1=C(CCOP(=O)(O)O)[S@@+](C(=O)c2ccccc2)[CH]N1Cc1cnc(C)nc1N	585656262	VCSFIMHXALHHBN-SSEXGKCCSA-O	450.457	2.492	30	40	JEEB	
N#Cc1c2n(c(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c1=O)CCCCC2	9338577	ILSUAEMHJCQCRG-UHFFFAOYSA-N	491.470	2.102	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cnc4ccccc4c3=O)cc2)CC1	13004056	PKJUOJZCNIRSEJ-UHFFFAOYSA-N	499.552	2.404	30	40	JEEB	
C=CCNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	2093794	QDKAFLLXDHTKNR-UHFFFAOYSA-N	450.513	2.219	30	40	JEEB	
CN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	4641596	IKMWRPOOJZVSQT-VWLOTQADSA-N	481.936	2.381	30	40	JEEB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1ccc(C#N)cc1	12751294	ALSFKVFKBKZHTM-MRXNPFEDSA-N	499.545	2.301	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312657	CNKONQACFVPFHH-VAIHUBBGSA-N	462.549	2.384	30	40	JEEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	5202042	GXJISIOPLWMKPJ-YOCVKEFZSA-N	478.519	2.486	30	40	JEEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1ccccc1NS(=O)(=O)c1cccs1	6296810	OBHKUDLUDBDBBM-UHFFFAOYSA-N	494.558	2.282	30	40	JEEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C)C(=O)O)ccc3C2=O)c(OC)c1OC	8790929	INAPSRNZRWBOPA-HALGXTDHSA-N	457.435	2.297	30	40	JEEB	biogenic
N#Cc1ccc(C(=O)OCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc1	9462432	SBBCNHPGEBVKJO-GRSHGNNSSA-N	479.470	2.296	30	40	JEEB	
Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c(=O)c(C#N)c1C	24173306	WTKFYTHHAABVRD-HUUCEWRRSA-N	457.556	2.037	30	40	JEEB	
C=CCOc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC	32850483	AVXXQAJJICMBCM-UHFFFAOYSA-N	490.534	2.076	30	40	JEEB	
CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1C	5956201	QOLXSKVAIOOLDH-DEMACUESSA-N	480.542	2.393	30	40	JEEB	
CC(=O)c1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1	6074172	WUVUUGINFLLMBR-PCLIKHOPSA-N	477.525	2.453	30	40	JEEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9160241	SKJRXMJWOKMBSZ-JOCHJYFZSA-N	491.504	2.461	30	40	JEEB	
N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	9218411	WAVJDOVRKNQALU-UHFFFAOYSA-N	464.341	2.233	30	40	JEEB	
CCOC(=O)NC(=O)/C(=C\Nc1ccc(N/C=C(\C(C)=O)C(=O)NC(=O)OCC)cc1)C(C)=O	17118193	GMCRWAROBDQQBC-MJZABRMRSA-N	474.470	2.002	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312653	CNKONQACFVPFHH-CAYDIFKVSA-N	462.549	2.384	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)c1C	102483809	JGFZGUNFQQFTPL-ASBZNUFUSA-N	455.511	2.410	30	40	JEEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(I)c1O	1529453790	XEBQSHOECVJCGY-YYHUAWOPSA-N	464.259	2.392	30	40	JEEB	
N#CCn1c(COC(=O)CN2C(=O)NC3(CCCCC3)C2=O)nc2sc3c(c2c1=O)CCCC3	21867948	NUZQABGJJVODOP-UHFFFAOYSA-N	483.550	2.158	30	40	JEEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	118922125	FEBLZLNTKCEFIT-SMVXAHDMSA-N	452.494	2.367	30	40	JEEB	biogenic,in-vitro
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C1=O	409141140	HANMHVZJMFDKKE-KPKJPENVSA-N	472.235	2.232	30	40	JEEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	4162374	ZXLJWXPMNKGASO-QGZVFWFLSA-N	464.613	2.343	30	40	JEEB	
C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCCN(C)C	4237016	RSASEUMXQROOAO-FJPMOXAOSA-N	494.658	2.361	30	40	JEEB	biogenic,in-vitro
COCCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222963	MVJSQDYSPKLLKE-SZXQPVLSSA-N	472.461	2.433	30	40	JEEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)O	11592873	VWQWXZAWFPZJDA-QRDBMATOSA-N	462.539	2.197	30	40	JEEB	
COC(=O)[C@@H](/C(=N\O)C(=O)Nc1ccc(Br)cc1)c1nc2ccccc2[nH]c1=O	16957745	ALKWUQDQXSIKRU-PNHQUUAESA-N	459.256	2.411	30	40	JEEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	23845963	RZRISSIYDYCLML-QHCPKHFHSA-N	452.580	2.364	30	40	JEEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(CC#CCN1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O	100920512	CLHFQRMSGDATPH-FNZWTVRRSA-N	451.567	2.348	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1C	102530281	QJLGWASVVJBBSL-PGVNHDJNSA-N	485.512	2.311	30	40	JEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC	409409470	VMJLSXNXUSXASY-TUEPYVCHSA-N	457.439	2.075	30	40	JEEB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2cccc([N+](=O)[O-])c2)cc1	10232108	QAJUOPOXDACAMG-SFHVURJKSA-N	450.411	2.305	30	40	JEEB	
COc1cc(/C(C)=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc(OC)c1OC	12555160	RKXMMDAOSOYDDI-HYARGMPZSA-N	494.526	2.478	30	40	JEEB	
CCCCN(C(=O)CSc1nc(C)nc(C)c1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	14248552	XZJVSKVXZHTYDX-UHFFFAOYSA-N	493.593	2.371	30	40	JEEB	
COc1ccc(C(=O)NCCCc2[nH]nc(N)c2C#N)cc1S(=O)(=O)N1CCCc2ccccc21	9126757	BNSPMNJDAQBTKB-UHFFFAOYSA-N	494.577	2.376	30	40	JEEB	
CCCCCCCCCCCCCCCC[N+](C)(CCO)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	104177302	LQLPMPVIFCMWKF-LGSKFXRDSA-N	464.708	2.343	30	40	JEEB	
C=CCN1C(=O)/C(=C\c2cc(Br)c(I)o2)C(=O)NC1=S	408952150	KNESGLWVJPNHTI-DAXSKMNVSA-N	467.082	2.459	30	40	JEEB	
CC(C)(C#N)c1ccc(NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1	23134120	LDPAIVKCFLUYLL-GOSISDBHSA-N	461.565	2.205	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32634810	HJEIWVXRHYNIPU-YBZSAHNDSA-N	475.539	2.481	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	101307712	OJMRUPKIVQYIMP-USHDUVECSA-N	461.359	2.305	30	40	JEEB	
COc1ccc(C=NN2CN([C@H](C)C(=O)O)B(NC34CC5CC(CC(C5)C3)C4)NC2=N)cc1OC	263609004	UOKFFDCXPZXOQF-SZMHJPNOSA-N	482.394	2.154	30	40	JEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCN3CCOCC3)C[C@H]1C)C2=O	604404662	QDKSWLQKPMCURB-FATZIPQQSA-N	464.946	2.476	30	40	JEEB	biogenic
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC(/C(O)=N/S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	40150545	VJQOZJZTKKMGME-CYBMUJFWSA-N	499.489	2.303	30	40	JEEB	
O=C1C(=C2N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]23)C(=O)c2ccccc21	100910792	AJLCTKXPLXJYIC-CKEIUWERSA-N	471.252	2.489	30	40	JEEB	
COc1cc(/C=N/Nc2nc(=NCc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OC(C)=O	408718279	HGBNXCSGWXZQBL-WGOQTCKBSA-N	477.525	2.122	30	40	JEEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCN(C)C)cc1	102737765	VIJJKWGNACLIEU-NHFXJNLRSA-N	454.527	2.197	30	40	JEEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)OCC)c(I)c2)C1=O	409132991	PVULHUIXIYIBKN-UKTHLTGXSA-N	456.236	2.312	30	40	JEEB	
CCOc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309286	JDXMCFNPSSHJGU-XNONZUHUSA-N	469.585	2.211	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)c1C	102866377	BUBMPIQAIOWBLO-PGVNHDJNSA-N	485.512	2.311	30	40	JEEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCCO3)cc1	13593140	WAEXPAPVNSYIEA-PWQQTYEBSA-N	460.533	2.382	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	32634176	LQALMGXUOHXORD-YRUMVWCYSA-N	457.549	2.342	30	40	JEEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCC(=O)O	409069711	VMQARIBERCXMGJ-LICLKQGHSA-N	452.419	2.259	30	40	JEEB	
CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)N1C	8665048	MRRANXGACBMQEC-ABGAHDSBSA-N	460.402	2.298	30	40	JEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@]2(C(=O)OC)N2CCOCC2)cc1	9008727	ALNCNSZNTUAPOU-RUZDIDTESA-N	466.490	2.328	30	40	JEEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(NC(C)=O)ccc21	100875815	WESKKGMBESMFLY-LNVKXUELSA-N	456.549	2.286	30	40	JEEB	
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	6007070	CDGNAJQMMNFZRS-OUJGAGHGSA-N	462.955	2.261	30	40	JEEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(S(N)(=O)=O)cc1	14404118	ZXVYZQQCMCGACZ-BSBNDGSWSA-N	477.524	2.222	30	40	JEEB	
O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C\c2cc(I)cc([N+](=O)[O-])c2O)c1	17187298	OYVGPXQWKHJMEK-CHHVJCJISA-N	492.207	2.126	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32634807	BCFIUUDYQKIGFG-RNEAELQVSA-N	461.512	2.091	30	40	JEEB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)/N=C3/CCCN3)c1)C2=O	36385005	FJCLIRKNWYYDHS-IQMFZBJNSA-N	489.598	2.233	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1C	102864409	WGRYJWRVHJQWBJ-AYWGPLOBSA-N	482.533	2.472	30	40	JEEB	
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)cc1OC	214694347	OVISWPLQYGWQOZ-MHWRWJLKSA-N	495.351	2.365	30	40	JEEB	
N#Cc1c(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)n[nH]c1N	9378337	HIRAGIZNJCBVDD-UHFFFAOYSA-N	464.979	2.444	30	40	JEEB	
COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(N2CCOCC2)cc1	21334080	CSEAQAAFNGPQEE-WSXCSPIKSA-N	481.578	2.287	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c1C	8860137	LZFJBAROLAGDNE-NRFANRHFSA-N	482.537	2.114	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2	8896976	IZIDPJVGGLVGFP-OAQYLSRUSA-N	454.479	2.351	30	40	JEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	9456659	MFWIZDOUROBMAQ-OAQYLSRUSA-N	469.490	2.459	30	40	JEEB	
CC(=O)c1ccc(N2CCN(C(=O)c3ccc(/N=C4\N[C@H]5CS(=O)(=O)C[C@@H]5S4)cc3)CC2)cc1	9529963	OWLSVXSKSFQXET-VXKWHMMOSA-N	498.630	2.341	30	40	JEEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	20440090	PEDBWUDWPABCIM-VWLOTQADSA-N	465.506	2.019	30	40	JEEB	
C=Cc1ccc(S(=O)(=O)O[C@@H]2CS(=O)(=O)C[C@@H]2OS(=O)(=O)c2ccc(C=C)cc2)cc1	100839353	ZZOQINMDFROUAG-BGYRXZFFSA-N	484.573	2.249	30	40	JEEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	8905246	MJXSLKFHXXXKGB-JBCNATCCSA-N	456.495	2.441	30	40	JEEB	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)C(=O)Nc1ccccc1C#N	10689009	RSFISJPQVIAGTN-QAPCUYQASA-N	457.508	2.200	30	40	JEEB	
CN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24192942	JPSQABCHXGWKNV-SANMLTNESA-N	461.518	2.118	30	40	JEEB	
COCCn1cc(C(=O)c2ccccc2OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(C#N)c1=O	9562098	HQDXOLQRWNAEGZ-HDICACEKSA-N	451.523	2.481	30	40	JEEB	
N#CCCCCC12[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12	18066915	UPTACKWVJNZJIM-XGQDGPERSA-N	486.484	2.118	30	40	JEEB	
C=CCOc1ccc(CN(C)C(=O)NCCN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1	40145355	WUCNNWDIBITHBX-UHFFFAOYSA-N	493.674	2.131	30	40	JEEB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1OC	13150535	MMGBSJDWUBWXBO-QFIPXVFZSA-N	479.581	2.420	30	40	JEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1	102752330	XPGVQJDQZBNDFN-JBCNATCCSA-N	456.518	2.320	30	40	JEEB	
Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	102804760	CSTDPXBQOOLNCL-CNWHMNMGSA-N	485.817	2.281	30	40	JEEB	biogenic
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccc(OC)c1	408951165	MTRFQCSWXCLJQH-SRAHDCGTSA-N	498.536	2.216	30	40	JEEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	2489163	HLADKIMQRVVISO-MHZLTWQESA-N	491.519	2.423	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C	9070902	RYLWFVMKKZXQQN-IBGZPJMESA-N	470.482	2.466	30	40	JEEB	
COc1cc(/C=c2/s/c(=C(\C#N)C(=O)C(C)(C)C)n(C)c2=O)cc(Br)c1O	96851419	GZOWIRKREVKKJO-ZQAYCHIOSA-N	451.342	2.042	30	40	JEEB	
Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	101310795	VMKOPFFZYADTHA-XNONZUHUSA-N	453.586	2.430	30	40	JEEB	
CN/N=C(/C(=O)Nc1ccc(C)c(C)c1)[C@H](C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2nc1O	104290219	GRAXNVGMRWCEGC-FYJRIMGTSA-N	466.454	2.331	30	40	JEEB	
C[C@H](Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)C(=O)O	409402182	DEKXWZFDVRRCMX-UKXMPADASA-N	480.258	2.284	30	40	JEEB	
COCCCN(C(=O)CSc1nc(C)c(C)c(C)c1C#N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	12591295	FGZSPTKGAOAWHJ-UHFFFAOYSA-N	488.614	2.129	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	32634212	LQPYTFKBYWGHJZ-GTBJWYNWSA-N	459.977	2.466	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32634806	BCFIUUDYQKIGFG-YQBFYPLFSA-N	461.512	2.091	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1OC	408948055	KCNIJCYFPFWHHY-UKQVIMOZSA-N	498.536	2.216	30	40	JEEB	
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(/C=N/Nc3nc(N)ncc3[N+](=O)[O-])c2C)c1	9090884	SUWXPXSETZSNCM-PGGKNCGUSA-N	467.442	2.394	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)nnc12	9403324	KBLLLWGHWLGIJS-UHFFFAOYSA-N	498.590	2.211	30	40	JEEB	
C=CCN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1nc(-c2ccccc2)cs1	9669740	KZFYYLPHBKIBMM-UHFFFAOYSA-N	470.942	2.430	30	40	JEEB	
COc1ccc(/C=N/OCC(=O)NCCCCNC(=O)CO/N=C/c2ccc(OC)cc2)cc1	33701538	TWZDBHBPVDDHKZ-DPCVLPDWSA-N	470.526	2.118	30	40	JEEB	
Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1	14682156	YHMWJTIDMGTDII-UHFFFAOYSA-N	462.503	2.052	30	40	JEEB	
O=C(c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(Cc2ccccc2)CC1	20617970	JDVKARMBPHDGTN-SFTDATJTSA-N	470.620	2.134	30	40	JEEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@H]1CCS(=O)(=O)C1	24829167	SHCJLUHXXIEDKT-OLZOCXBDSA-N	451.530	2.394	30	40	JEEB	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)Nc3ccccc32)C[C@@H](C)O1	59489833	JTPIQRBDDNJUPX-CHWSQXEVSA-N	459.484	2.161	30	40	JEEB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)C(C)C)cc1	9129314	PTKZRDHQZKVFPW-FQEVSTJZSA-N	474.495	2.260	30	40	JEEB	
CC1(C)OC[C@]23C=CC(=O)[C@]12C(=O)[C@@H](O)[C@]1(C)[C@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	13430296	IUXAGRKMQRVAMG-KFWRAESQSA-N	468.502	2.302	30	40	JEEB	biogenic,in-vitro
CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)cc1	40139046	QVLOKGLHCFURCH-HIXSDJFHSA-N	478.596	2.438	30	40	JEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102884130	SHAJBJMKHOKTMN-ZHHPLPSFSA-N	480.517	2.307	30	40	JEEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCC(=O)O	409070311	NXOUYHBNBASOKI-RQZCQDPDSA-N	481.417	2.462	30	40	JEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	9356837	BLZSCKMYRSAYJS-HOGKFDNTSA-N	468.481	2.351	30	40	JEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2	9423146	HCLFMJGZPOMOHH-CHDHSLRISA-N	474.516	2.102	30	40	JEEB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CO/N=C/C(=O)Nc2ccc3c(c2)OCCO3)c1	9500804	AMZUIHMYRDXTKF-OEAKJJBVSA-N	490.538	2.068	30	40	JEEB	
Cc1cc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)ccc1Br	13592369	SHVWPBFTCFGCCN-YHCMSDNUSA-N	461.359	2.224	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101311574	KDPSFZSTOXUYGT-IVHAYALXSA-N	479.349	2.445	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1	102694368	VUECJBMJNZXFTI-JBCNATCCSA-N	466.490	2.228	30	40	JEEB	
CCOC(=O)COc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC	409216625	KDTGARJRLCURBR-IWIPYMOSSA-N	469.546	2.469	30	40	JEEB	
Brc1ccc(/C=C/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	2067662	HPZVQWGHTRJEQM-OTHKIBQUSA-N	474.363	2.418	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2)c1C	8827614	WCIMFVQMMIUFIY-QFIPXVFZSA-N	497.548	2.337	30	40	JEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2C[C@H](O)COc1ccc(Cl)cc1	9159622	CXMRYFUXQORAHF-HWYIRHLISA-N	486.891	2.102	30	40	JEEB	
N#Cc1ccc(NC(=S)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	3292832	QLUVMMDOZAWBMD-UHFFFAOYSA-N	458.565	2.025	30	40	JEEB	
CCOC(=O)c1ccc(NC(=O)COc2ccc(/C=N/Nc3nc(=O)[nH]nc3C)cc2OC)cc1	11905652	GMPNSGFDOJGZIJ-WYMPLXKRSA-N	480.481	2.122	30	40	JEEB	
Cn1nc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c2ccccc2c1=O	13041797	LSEASPWHJNUNGK-UHFFFAOYSA-N	453.524	2.437	30	40	JEEB	
C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	96305973	VVOQRQCRKIRFFQ-IDISGSTGSA-N	463.578	2.233	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309854	QGHYIQREJASLEJ-PTSRCMQFSA-N	457.618	2.187	30	40	JEEB	
Cc1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(CCCN3CCOCC3)c2=O)s1	12622749	CZIKHGNHORZISX-ZLHHJAJDSA-N	459.637	2.120	30	40	JEEB	
C=CCn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccoc1C	13130899	OREPULVQFKJDME-UHFFFAOYSA-N	461.569	2.131	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC(C)(C)N3C[C@@H](C)O[C@H](C)C3)nnc12	25445009	CCPSQHCEKUZYCR-IAGOWNOFSA-N	484.626	2.326	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1OC	102885695	SDECZCAXCXKPPP-YDJIHCHBSA-N	472.450	2.043	30	40	JEEB	
C[C@]12C[C@@H](OC(=O)[C@@]1(C)O)[C@@H]([C@@H]1CC[C@@H]3[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC(=O)[C@]13C)C2	253623448	XTQKMXGXXCXGMX-LNRYXGGPSA-N	484.589	2.364	30	40	JEEB	biogenic,in-vitro
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cn1	408743067	UKJSLEHCIFALPY-OZOTYFBYSA-N	463.273	2.214	30	40	JEEB	
CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)OC	9310331	DLCZEGRDTTXTIS-PCLIKHOPSA-N	499.572	2.095	30	40	JEEB	
COc1ccccc1N1CCN(C(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1	9529960	KERPDBCZXKIVQN-RXVVDRJESA-N	486.619	2.147	30	40	JEEB	
O=[N+]([O-])C(Br)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1	68572162	UXDBESLILCLCSQ-UHFFFAOYSA-N	480.314	2.165	30	40	JEEB	
CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	70664964	MKWRBOCGIQFSER-ZGJYDULXSA-N	459.536	2.020	30	40	JEEB	biogenic,in-vitro
C[C@@H]1CN(C(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	198299703	FYHOEYZYPDASGB-MEHXPDMBSA-N	482.653	2.342	30	40	JEEB	
C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)C1=O	9441808	USDORFYFGKNVFF-DEOSSOPVSA-N	497.577	2.343	30	40	JEEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c2ccccc21	20436394	JHEOXQZGNTYZTR-SANMLTNESA-N	477.517	2.118	30	40	JEEB	
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1[C@@H]1CCS(=O)(=O)C1	3171570	AEJGIPYESPJCIQ-GFCCVEGCSA-N	454.371	2.272	30	40	JEEB	
CCOC(=O)Cn1cnc(/N=C2\S[C@H](CC(=O)OC)C(=O)N2c2ccccc2)c1C(=O)OCC	8695021	LBRXMZUFVSXHFM-WPCLWYOGSA-N	488.522	2.322	30	40	JEEB	
N#CC1(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)CCCC1	9077077	YLTZWKWWNPIBPH-JXMROGBWSA-N	457.508	2.267	30	40	JEEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCN2CCOCC2)cc1	25460591	AGLRVQFITFFTRR-QFIPXVFZSA-N	494.577	2.371	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	11907316	GVKLNBZORIJMIG-VLCBPTRESA-N	461.359	2.305	30	40	JEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32634388	WQQQDZTUCCFNRJ-VPOZQFSISA-N	499.611	2.220	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	102559109	KFFLFDYNZODULP-JLBUNGTFSA-N	458.467	2.397	30	40	JEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)c(C)n1	102743451	UKJJTECGRYKYIQ-MRJHHRETSA-N	454.502	2.377	30	40	JEEB	
C[C@H]1C[C@@H](C)C(=O)/C=C/[C@@H](C)[C@@H]([C@@H](C)O)OC(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O	8436987	UEIVQYHYALXCBD-OTUJEKPESA-N	469.619	2.164	30	40	JEEB	biogenic,in-vitro
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	8827258	NWAKDMNIVYGMNQ-JOCHJYFZSA-N	461.522	2.338	30	40	JEEB	
C#CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1	72272300	NHJQQOOLZUVOSG-FQEVSTJZSA-N	456.543	2.225	30	40	JEEB	
C=C(C)[C@@]1(C(=O)OCC(Cl)(Cl)Cl)NC(=O)C(NC(=O)COc2ccccc2)=CO1	1582134	FTYDNGJZIHOHJK-GOSISDBHSA-N	463.701	2.355	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2CSc2ncn[nH]2)CC1	9494134	NJSLVTCKXFRQIH-UHFFFAOYSA-N	468.564	2.115	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	32507352	LZBRSRBGQBKBTB-IFLRXUOCSA-N	471.576	2.338	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1	102537686	ZVFAYSNKVOUUCM-HOGKFDNTSA-N	452.507	2.458	30	40	JEEB	
CC(C)N1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c2ccccc21	102981001	JWAQUFBLUODGDN-BSYVCWPDSA-N	473.511	2.187	30	40	JEEB	
COc1ccc(CCn2c(N/N=C/C=C/c3ccc([N+](=O)[O-])o3)nc3c2c(=O)[nH]c(=O)n3C)cc1	10386421	UIVBPOYVRBAAJM-PXETXYMMSA-N	479.453	2.287	30	40	JEEB	
C#CCNC(=O)COC(=O)c1ccccc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	18527204	XMONNRXOZGWHQR-UHFFFAOYSA-N	492.557	2.121	30	40	JEEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O	38181936	IUKXCCBRRIYPPB-VXLYETTFSA-N	485.862	2.329	30	40	JEEB	
C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2sc(CC)cc2c1=O	9003905	SWNACTIJXAWOCZ-ZDUSSCGKSA-N	455.627	2.334	30	40	JEEB	
CCCN1C(=O)[C@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21	102888983	DUDFWMMQNSNBQB-CESHLQFJSA-N	479.533	2.253	30	40	JEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C	409408156	PSFGFXNCPLJWFJ-HZVDNRATSA-N	471.466	2.465	30	40	JEEB	
CC(C)[C@@H](N/C=C1\C(=O)Oc2ccccc2C1=O)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	1547208779	IQHJGGLBCFGABZ-XMUJRLDGSA-N	461.518	2.094	30	40	JEEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)cc1	9133950	DCZYNIODNOFXNH-JETITXFFSA-N	460.533	2.335	30	40	JEEB	
CC(C)CN1C(=O)/C(=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c2ccccc21	102114597	PRUBFWWBIHVHAH-FLFQWRMESA-N	487.538	2.435	30	40	JEEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@H]2[C@@H]2CSC(=S=O)S2)cc1	4933634	DTXXISPQLZREMC-LXFSFDBISA-N	464.608	2.094	30	40	JEEB	
C=CCN(C(=O)Cn1cc(S(=O)(=O)N(CC)CC)ccc1=O)c1nc2c(s1)CCCC2	21335466	CQUICHAGTGWJBE-UHFFFAOYSA-N	464.613	2.433	30	40	JEEB	
CCOC(=O)c1c(O)n(/N=C/c2ccc([N+](=O)[O-])cc2)n[n+]1CC(=O)c1ccc(Cl)cc1	33436105	OLTLRTYOJLFCGP-SSDVNMTOSA-O	458.838	2.380	30	40	JEEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCCO3)cc1	103730710	WAEXPAPVNSYIEA-VAYKLRKYSA-N	460.533	2.382	30	40	JEEB	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	169747773	HPWMABTYJYZFLK-WHRRRIHPSA-N	462.495	2.096	30	40	JEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)N1CCOCC1	409401040	AATBTXIUAHSTLA-SNHGZMDHSA-N	487.940	2.117	30	40	JEEB	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2OC(C)=O)[C@@]12CCC[C@@](C)(CO[C@H]1O)[C@H]2C[C@H]3OC(C)=O	4268215	MFPFSPOVOCFXOL-DFKNLUPJSA-N	490.549	2.088	30	40	JEEB	
COc1cc(OC)cc([C@H](NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c2nccn2C)c1	24023027	XSVJKEUNTTYFEK-NRFANRHFSA-N	483.550	2.149	30	40	JEEB	
Cc1nn(CC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c(=O)c2ccccc12	25164617	JJHJOZWSUDAAEP-UHFFFAOYSA-N	459.485	2.233	30	40	JEEB	
CC1(C)OC(=O)C[C@@H](O)[C@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2[C@H](O)C[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	35456305	ITMCBHIQGZAEPX-ZIYFPNHFSA-N	488.533	2.090	30	40	JEEB	biogenic,in-vitro
O=C(COc1ccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1)N1CCOCC1	409016670	VIQFIEQZTIMYEH-JLPGSUDCSA-N	453.520	2.390	30	40	JEEB	
N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)cc1	9493988	QPLUIVVHBDHKJP-LJQANCHMSA-N	470.551	2.422	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCOCC3)CC2)cc1	12807044	NJRSODOJHIVPOB-UHFFFAOYSA-N	482.606	2.108	30	40	JEEB	
CS(=O)(=O)Cc1ccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1	25161696	CAKIVSGOJQQHBN-UHFFFAOYSA-N	455.515	2.372	30	40	JEEB	
C[C@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)C1CC1	34886153	BOVJRSFEMXLMFB-GOSISDBHSA-N	489.823	2.217	30	40	JEEB	
N/C(=N/OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1)c1cccc(CN2CCCCC2)c1	57995483	KGZWGEDEAJOZNS-QFIPXVFZSA-N	476.643	2.268	30	40	JEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1	102744655	HNHYBKGYMOGONO-MRJHHRETSA-N	456.518	2.320	30	40	JEEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc3C2=O)c1	8790607	QFTOEUGHNWGSEK-KCBNLNMNSA-N	455.419	2.124	30	40	JEEB	biogenic
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	8905249	MJXSLKFHXXXKGB-MRJHHRETSA-N	456.495	2.441	30	40	JEEB	
CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)ccc1O	9358766	OSRHTMJFUBNLNB-HXUWFJFHSA-N	472.450	2.286	30	40	JEEB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)/N=C3/CCCN3)c1)C2=O	12675732	FJCLIRKNWYYDHS-NPMXOYFQSA-N	489.598	2.233	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)CC1	13163698	DSCWXEDGXBTLKK-FQEVSTJZSA-N	488.635	2.134	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	9383209	UDOBRHAEFPITPI-ONVNGOMYSA-N	466.459	2.442	30	40	JEEB	
COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1S(=O)(=O)N1CCCCC1	13688856	OLWQOSBQKDUDFV-UHFFFAOYSA-N	473.555	2.098	30	40	JEEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)o1	409140677	HSNIVSKRYCGTNF-FBKCMUNRSA-N	455.583	2.335	30	40	JEEB	
Cc1cc[n+](C2=C(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)cc1	12523926	HFADPLPVSGCQRC-UHFFFAOYSA-O	450.452	2.417	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCC2(N3CCOCC3)CCCCC2)CC1	23718673	HZWHYJJDWWJLGM-UHFFFAOYSA-N	474.627	2.110	30	40	JEEB	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	27553862	ZSBZMJGJWOYRBW-JZLRHMRTSA-N	452.544	2.091	30	40	JEEB	biogenic
CCCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	72400214	MKWRBOCGIQFSER-AHJNKEMKSA-N	459.536	2.020	30	40	JEEB	
CCCCCCCCn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(C)cn23)n(C)c1=O	95841183	GZLYBNYFEWEINS-UHFFFAOYSA-N	486.598	2.455	30	40	JEEB	
C#C[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H]1OC(C)(C)O[C@H]1[C@@H]1COC(C)(C)O1	4946664	RTSOYJNCANRTQG-QZWWFDLISA-N	450.400	2.333	30	40	JEEB	
C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	17306095	PMXNLVJDRSELAE-KRWDZBQOSA-N	481.582	2.369	30	40	JEEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	102749460	XROTVPXVYDFALH-YDJIHCHBSA-N	457.914	2.498	30	40	JEEB	
NC(=S)N/N=C1/C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C(=O)Nc1ccc(Cl)cc1	104273891	WWZIQDJTASLMPS-DZOGZAPRSA-N	450.307	2.311	30	40	JEEB	
C#CCSc1nc2cc(C(=O)OC)ccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	1889260060	UPTZVABXVGVQRU-SFHVURJKSA-N	490.541	2.027	30	40	JEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccncc1	9333805	JVMNDSLNAWVRJN-YDJIHCHBSA-N	452.467	2.134	30	40	JEEB	
N#Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)cc1	9492740	WYLSYGNDJHMBCN-FQEVSTJZSA-N	499.593	2.221	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc2c(c1)OCO2	35655270	CTZLHTSNHHKLGF-UHFFFAOYSA-N	473.536	2.238	30	40	JEEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]([C@@H]3CSC(=S=O)S3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4933636	DTXXISPQLZREMC-ZQNQSHIBSA-N	464.608	2.094	30	40	JEEB	
C=CCNC(=O)Cn1c(=O)/c(=C\c2ccccn2)s/c1=C\C(=O)c1ccc(C(C)(C)C)cc1	96920424	ZBNVRVUZDDWDRP-FQQDEDBRSA-N	461.587	2.397	30	40	JEEB	
C=CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1	9713396	JTIQDAPHICWVKS-UHFFFAOYSA-N	491.639	2.475	30	40	JEEB	
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	102959774	UMDPELHUDIYJAR-RFUCUYDPSA-N	486.550	2.476	30	40	JEEB	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2(OC(c3ccccc3)=CC2=O)[C@]12OC(c1ccccc1)=CC2=O	8385808	OBLAAFXTCWDHCU-CNXCYTMISA-N	460.438	2.337	30	40	JEEB	
O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1)N1CCOCC1	12311331	JNRZQHJSBWIJOR-SRZZPIQSSA-N	482.971	2.410	30	40	JEEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	13690853	OIGOVRQGBIXDNH-OAQYLSRUSA-N	454.527	2.336	30	40	JEEB	
C#C[C@](C)(CC)OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	96305972	VVOQRQCRKIRFFQ-KDYSTLNUSA-N	463.578	2.233	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C	409409432	VFDCWZFTDWPDMG-KODHJQJWSA-N	457.439	2.075	30	40	JEEB	
N#Cc1c(NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)sc2c1CCCCC2	3443237	ZAPKETUSTULAFK-UHFFFAOYSA-N	486.575	2.499	30	40	JEEB	
CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2ccc(NC(C)=O)cc2)N1C	104302001	NLHYKSVARBVTRF-LVDDYIJWSA-N	472.457	2.348	30	40	JEEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1	409073493	ZKSUOJSTVJRAJB-UHFFFAOYSA-N	472.544	2.414	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1	9375004	ACDCCZUFTXDRNZ-AYWGPLOBSA-N	480.517	2.220	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	32635202	ATASGAVSRAFSMK-MTBKWOTGSA-N	499.611	2.220	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102432190	SGRLCOBYUJFTHN-AYWGPLOBSA-N	482.533	2.466	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1O[C@@H](C)C(=O)O	409405229	NPQTZXUTYMOUQD-CESHALSISA-N	463.284	2.451	30	40	JEEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1C	9283241	KVZJKEMSELZFCP-UHFFFAOYSA-N	464.515	2.491	30	40	JEEB	
CC[C@]1(C)NC(=O)N(/N=C/c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)C1=O	9468115	PDTIJAJUQJRGOK-GVFUYMABSA-N	487.582	2.169	30	40	JEEB	
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(C)cc3C)c(=O)n2-c2ccccc2C)CC1	28733952	GHDVVBDDAZZZDE-LKEYXPSUSA-N	486.641	2.491	30	40	JEEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/N1C(=O)c2ccccc2C1=O	408739839	AVVOPRGDRCHPLO-SLSPDHCBSA-N	471.292	2.095	30	40	JEEB	
O=C1C(=C2N[C@H](C(=O)O)[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]23)C(=O)c2ccccc21	106336438	CJBHUVMMBVNRBZ-ZQIUZPCESA-N	470.359	2.201	30	40	JEEB	
O=C1C(=C2N[C@H](C(=O)O)[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)C(=O)c2ccccc21	106336441	CJBHUVMMBVNRBZ-KEYYUXOJSA-N	470.359	2.201	30	40	JEEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	100936904	XYHORIRXSYNFIY-PKOXEUABSA-N	452.432	2.051	30	40	JEEB	
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	6004576	YYPNGFTVCGQJQI-MNVIUDHYSA-N	454.504	2.297	30	40	JEEB	
CC/N=C1\S[C@H](C(=O)Nc2ccccc2)CC(=O)N1CCc1ccc(S(N)(=O)=O)cc1	13424064	GSBJYDUBUVCXBW-NKWDDMGQSA-N	460.581	2.225	30	40	JEEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)cc1OC	32508235	OXKCAAQQJVLMHU-CGDOESGZSA-N	490.559	2.277	30	40	JEEB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	37246215	GXJISIOPLWMKPJ-NVNANWAMSA-N	478.519	2.486	30	40	JEEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCN(C)C)c1	102739376	SWKFCJMAEMCTCR-JBCNATCCSA-N	456.543	2.428	30	40	JEEB	
CCOc1ccc(Br)cc1/C=c1/s/c(=C(\C#N)C(=O)NC)n(-c2ccccc2)c1=O	2418738	BDOHQZJQYHGYCC-VNNCAOQUSA-N	484.375	2.309	30	40	JEEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1	8835852	JGLNMHWURNEGAY-JOCHJYFZSA-N	461.522	2.338	30	40	JEEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102706902	GHYXCKVXLRSMTF-HOGKFDNTSA-N	498.532	2.467	30	40	JEEB	
COc1ccc(C=NN2CN([C@@H](C)C(=O)O)B(NC34CC5CC(CC(C5)C3)C4)NC2=N)cc1OC	263609003	UOKFFDCXPZXOQF-AAUBKWPISA-N	482.394	2.154	30	40	JEEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	12642904	AATCKXYDRPXXOH-XMLSHEPFSA-N	467.541	2.227	30	40	JEEB	
C=CCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nnc1[C@H]1CCS(=O)(=O)C1	12780354	BBUGJJMYNGTRMZ-ZBFHGGJFSA-N	450.586	2.172	30	40	JEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCSCCO)C(=O)C[C@H]1C)C2=O	1547138317	HJSRQBIRCXEAAF-CGPPSMTLSA-N	469.943	2.048	30	40	JEEB	
Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NN=C3C(=O)NC(=O)NC3=O)c2)cc1Cl	9283096	LUEXDQCIRPBZOM-UHFFFAOYSA-N	470.294	2.237	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3nc4cc(S(=O)(=O)N(C)C)ccc4n3CC)cc2C1=O	9633518	LJGSQWVFNQBTKT-UHFFFAOYSA-N	496.545	2.446	30	40	JEEB	
C=C1C[C@@H]2[C@]3(C)[C@@H]4CC(=O)C(C)(C)[C@@]43C(=O)[C@]3(O)OC4=C(C)OC(=O)[C@]1(C)[C@]4(C(=O)OC)[C@@]23C	1772591787	PDDLDFKDUFHWDL-KKAXJAGYSA-N	470.518	2.446	30	40	JEEB	
COc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1	5956436	SLEOZLDFZRWZEA-ONQXJIKTSA-N	460.512	2.103	30	40	JEEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	20440085	PEDBWUDWPABCIM-RUZDIDTESA-N	465.506	2.019	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102862359	FKZXTUZQOFQTMO-MRJHHRETSA-N	467.478	2.357	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccc(OC)c1	408951164	MTRFQCSWXCLJQH-LUHBCCLNSA-N	498.536	2.216	30	40	JEEB	
COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])ccc1OC(=O)c1cccnc1	8881496	QLQWPNKQRAOWKT-FOKLQQMPSA-N	471.451	2.311	30	40	JEEB	
C/C(=N\N)c1ccc2c(c1)OCCOCCOc1ccc(/C(C)=N/N)cc1OCCOCCO2	12362231	ZDKBPVCPQVDTIR-XUIWWLCJSA-N	472.542	2.314	30	40	JEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	13732549	CEZHQAKMLMZJDD-HXUWFJFHSA-N	454.527	2.354	30	40	JEEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)cc1	32507727	GDLGZSTZRLPUIF-XXDZYSKCSA-N	474.560	2.264	30	40	JEEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCN1CCOCC1	13721452	NSJRSVSESMBACQ-OAQYLSRUSA-N	454.527	2.336	30	40	JEEB	
CCCCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213	8869465	YHAUGIDVXYGLMW-XNMGPUDCSA-N	495.528	2.172	30	40	JEEB	
CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1	13097380	IRHPUWRUDXMEKY-UHFFFAOYSA-N	465.915	2.461	30	40	JEEB	
COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C	13648142	JPQCLBRBPPZECE-VOVNARLJSA-N	468.524	2.413	30	40	JEEB	in-vitro
Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C#N)cc1	15019719	MRVMGKAFESSWOI-UHFFFAOYSA-N	456.553	2.384	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c(OC)c1	13693851	VILZKNOWCJSVAB-OAQYLSRUSA-N	453.495	2.009	30	40	JEEB	
COc1ccc(CCNC(=O)Cc2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c(OC)c1	15941311	RVTCWISCSCVVHY-CTNGQTDRSA-N	489.619	2.095	30	40	JEEB	
N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1	34878554	FSZIETKKOGHAGD-UHFFFAOYSA-N	463.357	2.266	30	40	JEEB	
COc1ccc(OC)c(CCNC(=O)Cc2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1	5494137	ADAFUUHUDAGFNE-FPOVZHCZSA-N	489.619	2.095	30	40	JEEB	
O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(Cc2ccccc2)CC1	20354797	GINSXGYLSCBCIW-VXKWHMMOSA-N	484.647	2.063	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	32634453	WAOBVTUMYLCWQS-SQMCUVOGSA-N	457.549	2.342	30	40	JEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)n1	102747010	USMPAZNGMGPXKS-MRJHHRETSA-N	454.502	2.377	30	40	JEEB	
CCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c2ccccc21	102889921	XRHJDDFKPVSQID-KEXKVVAXSA-N	478.501	2.437	30	40	JEEB	
Cc1ccc(N2C[C@@H](/C(O)=N/CCS(=O)(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1	8611613	ZFCXHQQFODQNID-FQEVSTJZSA-N	470.595	2.456	30	40	JEEB	
CN(C(=O)COC(=O)c1sccc1S(=O)(=O)N1CCSCC1)C1(C#N)CCCCC1	57994791	KAUSWAKGECZVSL-UHFFFAOYSA-N	471.626	2.327	30	40	JEEB	
CCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21	102557412	JHCOIVSOEOQYKR-OAWJJLAXSA-N	491.544	2.352	30	40	JEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1	102752328	XPGVQJDQZBNDFN-MRJHHRETSA-N	456.518	2.320	30	40	JEEB	
Cn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1	2302199	DEYUUEJODSPTFE-UHFFFAOYSA-O	473.328	2.301	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	8817703	IOPKYFGPDBBFST-MOBKVPTQSA-N	452.507	2.458	30	40	JEEB	
O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	18084261	BWYDQVGSLYBGIR-OALUTQOASA-N	474.583	2.441	30	40	JEEB	
COc1nc(N/N=C/c2cc(Br)c(O)c(Br)c2)nc(N2CCOCC2)n1	408718326	KDPSNOCLRPGKPX-QGMBQPNBSA-N	488.140	2.393	30	40	JEEB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12885779	KOLPXLXKTKGKBI-UHFFFAOYSA-N	479.562	2.244	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nnc1-c1ccncc1	16363837	BKRYIIGUZWSYOV-UHFFFAOYSA-N	480.510	2.356	30	40	JEEB	
CC[C@H](C)C(=O)O[C@]12[C@@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@@H](C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C	100070112	LJNNQVFOVQWDMN-YADOGYLNSA-N	490.593	2.098	30	40	JEEB	biogenic,in-vitro
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC#N	409366923	XNGVCITYLZBJOY-UHFFFAOYSA-N	476.230	2.500	30	40	JEEB	
O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	101374883	BWYDQVGSLYBGIR-RTBURBONSA-N	474.583	2.441	30	40	JEEB	
COC(=O)[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccc(C)cc1	1652483	ICILFGNGVHEIRZ-QFBILLFUSA-N	453.538	2.014	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	20267041	BPNVUQYVMNINDB-JOCHJYFZSA-N	466.490	2.074	30	40	JEEB	
Cc1nc(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(C#N)c(C)c1C	32672354	ZEWJKMIMIVNKAP-OAQYLSRUSA-N	466.563	2.481	30	40	JEEB	
CCc1c(C)sc(NC(=O)[C@H]2C[C@@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)c1C#N	57730438	QBFTYDYOOGHMHY-DLBZAZTESA-N	450.590	2.234	30	40	JEEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118919143	PZKVVXINSMMEGU-OXALYHIGSA-N	475.586	2.128	30	40	JEEB	
CC1(C)OC[C@]23C=CC(=O)[C@]12C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312	252505049	IUXAGRKMQRVAMG-JDUUHEPLSA-N	468.502	2.302	30	40	JEEB	biogenic,in-vitro
COc1ccc(-c2csc(C3=C(N)N(Cc4ccc(S(N)(=O)=O)cc4)CC3=O)n2)cc1OC	2634459	PEUIPAUNGDTUAX-UHFFFAOYSA-N	486.575	2.187	30	40	JEEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1O	13548917	SFTBQTIUODSOKR-OEAKJJBVSA-N	450.459	2.380	30	40	JEEB	
CCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	70664491	NNNCCZODQRUEHT-GNJRFXKQSA-N	473.563	2.410	30	40	JEEB	biogenic
C[C@@]1(O)C(=O)O[C@H]2C[C@@]1(C)C[C@@H]2[C@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C	118936616	FKQUQCYOBZEPTK-SDFRPETCSA-N	486.605	2.300	30	40	JEEB	
C=CCN(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)S(=O)(=O)c1ccc(Cl)cc1	12942030	YPLHGAKCAANHPO-UHFFFAOYSA-N	471.988	2.406	30	40	JEEB	
CC(C)[C@](C)(O)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	253530003	YXPVYQIMXPYFSF-HYJIFKPTSA-N	494.669	2.100	30	40	JEEB	biogenic,in-vitro
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cccnc1SCC(=O)N[C@](C)(C#N)C(C)C	10021711	BWUDEXSUESZELV-FGZHOGPDSA-N	459.572	2.439	30	40	JEEB	
Cc1cnc2c(S(=O)(=O)N3CCN(C[C@@H](O)COc4ccc(C#N)cc4)CC3)cccc2c1	29836119	CQUSNUZSJHZNOG-OAQYLSRUSA-N	466.563	2.161	30	40	JEEB	
Cc1cc(=O)c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)nn1-c1ccccc1	36386307	FYUZKLHCTDAFHZ-UHFFFAOYSA-N	451.508	2.264	30	40	JEEB	
COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/CCN2CCNCC2)cc1	100110337	PDVWLWQOUCASSS-PCLIKHOPSA-N	450.499	2.074	30	40	JEEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	5202043	GXJISIOPLWMKPJ-KOORYGTMSA-N	478.519	2.486	30	40	JEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	14399813	MLVZBKZFOBOSCD-UHFFFAOYSA-N	459.524	2.168	30	40	JEEB	
C=C(C)Cn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952581	ITFPCGJMJDFSOT-UHFFFAOYSA-N	473.375	2.084	30	40	JEEB	
C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CC[C@@H](OC(C)=O)[C@]5([C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O)[C@H](OC)O4	100359518	HPBYCIOJYXBWKL-OAZQTKBASA-N	462.539	2.170	30	40	JEEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9240290	QGJQFCZJBLRZLP-JBCNATCCSA-N	471.579	2.229	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)cc1	9376738	GLCJVFVMDYYWHR-UHFFFAOYSA-N	498.630	2.419	30	40	JEEB	
C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(C(C)(C)C)cc1	9632493	DIGMFISODFQRIR-UHFFFAOYSA-N	468.583	2.383	30	40	JEEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)OC	59139923	MBXJYHGPCFMRPT-UHFFFAOYSA-N	467.341	2.328	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)c1C	102483815	JGFZGUNFQQFTPL-QOJBNDRUSA-N	455.511	2.410	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1F	102742013	UNQWXHJYUQAHKQ-MRJHHRETSA-N	455.486	2.373	30	40	JEEB	
C=CCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O	4110964	ANFCNSGZSRNCPM-QGZVFWFLSA-N	456.568	2.206	30	40	JEEB	
N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCCO2	9283637	BHCYZOVFWZAVFY-UHFFFAOYSA-N	499.545	2.346	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1OC	8739592	DYHRRBLSHGDLNY-QFIPXVFZSA-N	467.522	2.399	30	40	JEEB	
Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	101310791	VMKOPFFZYADTHA-PKNAGCDMSA-N	453.586	2.430	30	40	JEEB	
Cc1cn([C@@H]2C[C@H](O)[C@@H](CO[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	102804763	CSTDPXBQOOLNCL-BCIKQPGFSA-N	485.817	2.281	30	40	JEEB	biogenic
CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409405874	IQFDUPWUOBWZMY-ZBERQUOHSA-N	471.466	2.465	30	40	JEEB	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(C)C	12559316	RQVMZRQOOWHFNV-ZVBGSRNCSA-N	463.336	2.307	30	40	JEEB	
C=CCn1c(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1	12630977	RPTFBEIBAHSPLC-ZFWWWQNUSA-N	484.625	2.101	30	40	JEEB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O	12687104	RBJVSBWYQBJPGU-IQGLISFBSA-N	451.571	2.339	30	40	JEEB	
COc1c(/C=N\NC(N)=S)c(C[C@H]2CC(c3ccc(F)cc3)=NO2)c(OC)c2c1OCO2	15085424	FOWSICONJXYFMD-BLYHXQGHSA-N	460.487	2.474	30	40	JEEB	
CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCc1ccc(S(N)(=O)=O)cc1	95108963	DVZGQXCQWYZKSJ-OEAKJJBVSA-N	457.512	2.335	30	40	JEEB	
C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)N2CCCC[C@@H]2C)c1	14197794	VOYMYVUMESHCEG-ZDUSSCGKSA-N	459.362	2.471	30	40	JEEB	
CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)N1C	8665047	MRRANXGACBMQEC-PNEXQMLMSA-N	460.402	2.298	30	40	JEEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	4273381	FEBLZLNTKCEFIT-PFMILFMQSA-N	452.494	2.367	30	40	JEEB	biogenic,in-vitro
COc1cccc(N2CCN(C(=O)c3cccc(/N=C4\N[C@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1	9860432	RXXSMMGUQFCHNV-LEWJYISDSA-N	486.619	2.147	30	40	JEEB	
COc1cc(/C=C2\Oc3c(CN4CCN(CCO)CC4)c(O)cc(C)c3C2=O)cc(OC)c1OC	20589380	CKILOHRSJBFIEZ-NDENLUEZSA-N	484.549	2.453	30	40	JEEB	
C[C@]12C[C@@H](OC(=O)[C@]1(C)O)[C@@H]([C@@H]1CC[C@@H]3[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC(=O)[C@]13C)C2	253623445	XTQKMXGXXCXGMX-ADQUAEOJSA-N	484.589	2.364	30	40	JEEB	biogenic,in-vitro
CN(C)c1ccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	13681508	BIEDCAJMZLHPNA-ARAAEYRJSA-N	459.549	2.397	30	40	JEEB	
C=CCOc1ccc2nc(C)n(-c3ccc(C(=O)N[C@H]4CCS(=O)(=O)C4)cc3)c(=O)c2c1	20717335	ODFXFOSZGNTLDL-KRWDZBQOSA-N	453.520	2.176	30	40	JEEB	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1	408724362	CWJOVUFVFBUIGL-BUVRLJJBSA-N	494.512	2.467	30	40	JEEB	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1=S	6004555	JOCROWQIHNGUKC-BUPNWXMQSA-N	450.516	2.396	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)c1C	8897432	CHJKOKRHMVCFJG-QFIPXVFZSA-N	497.548	2.337	30	40	JEEB	
NC(=O)C(/N=N\c1cc(S(=O)(=O)O)ccc1Cl)=N/Nc1cc(S(=O)(=O)O)ccc1Cl	104226467	OLFZUACQMFUNDZ-PYKWNVJZSA-N	496.310	2.481	30	40	JEEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N(CC)c2ccccc2)c1	9284063	BEVBGYIXIOZPHF-UHFFFAOYSA-N	459.524	2.379	30	40	JEEB	
C=CCn1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2scc(C3CC3)c2c1=O	9883028	HSWSMMWTTNIQFQ-UHFFFAOYSA-N	464.594	2.425	30	40	JEEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	13692029	DJWSJVUNUJPUNE-OAQYLSRUSA-N	454.527	2.336	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1	14254189	PTLILLGRNXWYQM-UHFFFAOYSA-N	493.589	2.466	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)cc2C1=O	14893225	HKRFUIPDUZUDNB-UHFFFAOYSA-N	467.547	2.232	30	40	JEEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCOC)[C@]12C(=O)Nc1ccc(Br)cc12	16033732	NNVMKUXVKPFTKO-OAQYLSRUSA-N	493.310	2.032	30	40	JEEB	
N#C[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)NC12CCN(Cc1ccccc1)CC2	20673349	QHIGTFGAMGAUTK-XMMPIXPASA-N	456.594	2.465	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)c1C	102521543	XZQUHVOWEYRWOO-QOJBNDRUSA-N	455.511	2.410	30	40	JEEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	11907331	IPVLSJAUJHLJEC-DKYWCIHHSA-N	453.586	2.389	30	40	JEEB	
N#Cc1c(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)nc(-c2ccco2)c2c1CCCC2	20622364	HEHGSGNSXKUBTN-QGZVFWFLSA-N	463.538	2.036	30	40	JEEB	
C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)CC)cc2n2c(=O)n(CC(=O)Nc3ccccc3F)nc12	38486844	SRZBLSQSPFYRIW-HNNXBMFYSA-N	492.511	2.303	30	40	JEEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1	8826915	LUNBOLQFRPQOPC-QFIPXVFZSA-N	491.504	2.461	30	40	JEEB	
CCN(CC)c1ccc(/C=N/N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c34)C2=O)cc1	19143518	PQCUNHFMRAQSOA-CCVNUDIWSA-N	490.560	2.444	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccs1	408956351	RGZVVFNLJRUZDI-MEEJOMPNSA-N	474.539	2.269	30	40	JEEB	
Cc1nc(-c2ccc(C#N)cc2)n(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)n1	58438244	PQMSTTBPWLOASV-UHFFFAOYSA-N	458.494	2.367	30	40	JEEB	
O=C(OCN1C(=O)/C(=N\NC2=NS(=O)(=O)c3ccccc32)c2ccccc21)c1ccccc1	95481846	KELHRAPTQDISKD-GFMRDNFCSA-N	460.471	2.291	30	40	JEEB	
Cc1nnsc1CNC(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1	585292933	BBXNFWVCRBYIKC-ZDUSSCGKSA-N	455.573	2.470	30	40	JEEB	
Cc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1S(=O)(=O)N1CCOCC1	9096937	VVTISGJGWDCOLU-UHFFFAOYSA-N	471.535	2.120	30	40	JEEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	9138723	AQUSPOIGSARGNQ-UHFFFAOYSA-N	458.452	2.046	30	40	JEEB	
C=CCOc1ccc2nc(C)n(-c3ccc(C(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)c(=O)c2c1	20717331	ODFXFOSZGNTLDL-QGZVFWFLSA-N	453.520	2.176	30	40	JEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1	102744657	HNHYBKGYMOGONO-JBCNATCCSA-N	456.518	2.320	30	40	JEEB	
Cc1ccc(CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C2CC2)cc1	40071702	BGULMLWXLSRDRI-UHFFFAOYSA-N	452.580	2.364	30	40	JEEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1	102879937	ICGBAZVKEWVXKB-ASBZNUFUSA-N	450.495	2.298	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102542480	SHTGIWOOTPTZGJ-MRJHHRETSA-N	467.478	2.357	30	40	JEEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1	102894104	MMBJMPORIYBMPK-YDJIHCHBSA-N	456.451	2.424	30	40	JEEB	
N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O	31773899	AHYCTVUVTZKPOE-UHFFFAOYSA-N	475.939	2.340	30	40	JEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304429	KGSTVUHLXBZKQR-FGRRUMEVSA-N	462.549	2.384	30	40	JEEB	
CN(C)c1ccc(N2/C(=N\C(=O)c3ccc4c(c3)OCO4)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	97514681	BIEDCAJMZLHPNA-AQJJMAKXSA-N	459.549	2.397	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312655	CNKONQACFVPFHH-AEZKDZDTSA-N	462.549	2.384	30	40	JEEB	
CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)ccc21	13097839	ROYKRDZLZLDLRV-UHFFFAOYSA-N	455.492	2.291	30	40	JEEB	
COC(=O)[C@H]1[C@H](C(=O)OC)[C@@]2(OC(c3ccccc3)=CC2=O)[C@@]12OC(c1ccccc1)=CC2=O	13779313	OBLAAFXTCWDHCU-QMWXCIFZSA-N	460.438	2.337	30	40	JEEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	245229506	AATCKXYDRPXXOH-RZFRIWOHSA-N	467.541	2.227	30	40	JEEB	
C[C@@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)NC1(C#N)CCCCC1	9054080	NCCVDTFMGYMMLS-OAHLLOKOSA-N	450.517	2.489	30	40	JEEB	
CCn1c(Cn2nc(C)c(C)c(C#N)c2=O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	31756574	IHJVXKUAMBKUGL-UHFFFAOYSA-N	454.556	2.324	30	40	JEEB	
NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1	95544801	QVFGOMDJCDVFCC-UHFFFAOYSA-N	473.938	2.106	30	40	JEEB	
O=C1Nc2ccc(Br)cc2C1=NNc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1	409227003	WZVHDHPTOCVGST-UHFFFAOYSA-N	495.341	2.405	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	9266280	UDOBRHAEFPITPI-BBVBSRCGSA-N	466.459	2.442	30	40	JEEB	
CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)C(=O)C1	101425405	ZQQGSEVYNCGSPH-UHFFFAOYSA-N	491.430	2.437	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1[C@H]1COc2ccccc2O1	3428833	HTULCCGWHUSRNN-GOSISDBHSA-N	487.563	2.355	30	40	JEEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc(OC)c1OC	8801785	ITORTWDAVOWQRV-FYJGNVAPSA-N	480.499	2.088	30	40	JEEB	
COc1ccc2nc(/C=N/Nc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)ccc2c1	8836501	AZFLWAGCNZQJNB-VULFUBBASA-N	469.505	2.485	30	40	JEEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@]12C(=O)N(C)c1ccccc12	20358253	NJODGVYJTZVLFV-AREMUKBSSA-N	477.517	2.118	30	40	JEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(F)cc1	102500115	MBBBKEDCRNFLEG-YDJIHCHBSA-N	455.442	2.488	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc1	9314378	DLXDNKDKDNVHQZ-UHFFFAOYSA-N	493.589	2.466	30	40	JEEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(Oc3cccc(C(N)=O)c3)nc2)cc1	58218331	QLMPBTPTXOUEJY-UHFFFAOYSA-N	465.491	2.417	30	40	JEEB	
O=C1C(=C2N[C@@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]23)C(=O)c2ccccc21	100910785	AJLCTKXPLXJYIC-GRDNDAEWSA-N	471.252	2.489	30	40	JEEB	
C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(C(=O)OC)ccc21	101094322	ZZQAMVHUDFTILH-VNRULFPQSA-N	489.600	2.465	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	101307709	OJMRUPKIVQYIMP-TXXBVZAJSA-N	461.359	2.305	30	40	JEEB	
O=C(c1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ccccc2F)CC1	2699147	JZHMUHUWLUDNNZ-UYAOXDASSA-N	474.583	2.278	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	8743573	GJVXJSZCMNBESJ-MRJHHRETSA-N	456.495	2.441	30	40	JEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(F)cc1	9184896	CPOGGRUJMGTQGI-NHFXJNLRSA-N	455.442	2.488	30	40	JEEB	
CCN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101315084	PYMYFRCCGAWFTH-CMIJDTEHSA-N	467.613	2.239	30	40	JEEB	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C(O)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	1569985938	PZSRQGGTHYJYDX-VHLFNVMMSA-N	450.503	2.352	30	40	JEEB	
N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5ccc6c(c5)OCO6)CO[C@H]34)n2)c1	8299957	UKDFHKHNOGMMRR-BZRIBIQUSA-N	471.473	2.121	30	40	JEEB	biogenic,in-vitro
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	8817702	IOPKYFGPDBBFST-HOGKFDNTSA-N	452.507	2.458	30	40	JEEB	
N#Cc1cc2c(nc1SCC(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)CCCC2=O	9439597	VCGSMXBVHISQRV-UHFFFAOYSA-N	486.575	2.224	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	85413330	OQWHSRLPFFNIRU-QFIPXVFZSA-N	480.473	2.055	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)nnc12	3365215	RGMOBYOYJYGQMY-UHFFFAOYSA-N	492.517	2.442	30	40	JEEB	
COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@H](C)O[C@@H](C)C2)SC1=S	11614281	ORDSXEVMFWMMHP-RSKNLIDKSA-N	462.597	2.027	30	40	JEEB	
COc1ccc(/C=C2/C(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)/C(=N\C(C)=O)N2C)cc1OC	104302008	BCBYRGIBXNMMSF-GELRAKKNSA-N	475.457	2.407	30	40	JEEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(I)c1O	1529453788	XEBQSHOECVJCGY-OQFQAOMFSA-N	464.259	2.392	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	32639538	STLZVSZYZVJPQV-GTBJWYNWSA-N	459.977	2.466	30	40	JEEB	
CCCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	584578395	NNNCCZODQRUEHT-VUBDRERZSA-N	473.563	2.410	30	40	JEEB	
COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4824840	GGDHRBZBKSCHGZ-KSSFIOAISA-N	465.440	2.337	30	40	JEEB	
CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)N1C	5853905	MRRANXGACBMQEC-BEPFPOEDSA-N	460.402	2.298	30	40	JEEB	
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc3C2=O)c1	8791179	ZWVSNZWMUSCHEU-NAGKPISUSA-N	485.445	2.133	30	40	JEEB	biogenic
COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2C#N)cc1	9745558	HLWGZGLDCVSKQN-GOSISDBHSA-N	470.551	2.255	30	40	JEEB	
Cc1ccc(Cn2c(=O)c3ccc(C(=O)NC4CCCC4)cc3n3c(=O)n(CC#N)nc23)cc1	45943690	GOVQJNBBIWKOJA-UHFFFAOYSA-N	456.506	2.364	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)c1C	102932199	ZKSAJAQWEMSEFF-ASBZNUFUSA-N	455.511	2.410	30	40	JEEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409289448	MWQSPWPNBRFEBW-UHFFFAOYSA-N	490.270	2.131	30	40	JEEB	
C=CCOC(=O)N1CCOC[C@@H]1Nn1ccc(=O)c(OCc2ccccc2)c1C(=O)OCC	1592055811	JQKMUTXOZXKLOU-LJQANCHMSA-N	457.483	2.128	30	40	JEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639604	HFHXNNVDMQRZDJ-AZNAFKMUSA-N	450.323	2.303	30	40	JEEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COS(C)(=O)=O	96031708	RAUCKOZDNRZODA-HOGMHMTRSA-N	487.014	2.149	30	40	JEEB	in-vitro
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	102752715	RHLSFPAWZNCNEM-YDJIHCHBSA-N	457.914	2.498	30	40	JEEB	
Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)NCCCNS(=O)(=O)c2ccc(C)cc2)cc1	57256228	IFZCQKNGSVCJDI-UHFFFAOYSA-N	492.667	2.445	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1OC	408948053	KCNIJCYFPFWHHY-SRAHDCGTSA-N	498.536	2.216	30	40	JEEB	
O=C1C(=C2N[C@@H](C(=O)O)[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]23)C(=O)c2ccccc21	100910780	CJBHUVMMBVNRBZ-GRDNDAEWSA-N	470.359	2.201	30	40	JEEB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc1OC	6551837	DKOYRGNULGVCCE-JOCHJYFZSA-N	493.564	2.435	30	40	JEEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1	23247939	JNRLGWQGGIQDOG-UHFFFAOYSA-N	467.595	2.099	30	40	JEEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1I	408903383	SGALZMJCGXBUJQ-FMIVXFBMSA-N	452.273	2.116	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(N)=O	409404434	CSRQNGDBCGTAJA-LBLXLQPISA-N	482.718	2.116	30	40	JEEB	
C/N=C1\S/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C(=O)N1C	9311480	KXRRUVCILVLZMP-OKNZWECESA-N	462.265	2.295	30	40	JEEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	102882859	QQNDJIVIIRCNFT-PGVNHDJNSA-N	461.522	2.100	30	40	JEEB	
COCCN1C(N)=C(c2nc3ccccc3[nH]2)C(=O)/C1=N\Nc1cc(OC)c(OC)c(OC)c1	103432374	ZKVSOCGAJIVBRK-WEMUOSSPSA-N	466.498	2.173	30	40	JEEB	
CCN(CC)c1ccc(/C=N\N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c34)C2=O)cc1	19143514	PQCUNHFMRAQSOA-MUXKCCDJSA-N	490.560	2.444	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	32504774	IAFQEYXDIVJJDI-PKNAGCDMSA-N	453.586	2.198	30	40	JEEB	
NC(=S)N/N=C/c1cc(Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408756402	ZKGOPGFKURGUPN-CAOOACKPSA-N	459.303	2.292	30	40	JEEB	
Cc1ccc(N2C(=O)[C@H](/C=N/NS(=O)(=O)c3ccc4ccccc4c3)C(=O)NC2=S)cc1	408760626	BXNZNXBONOAFJH-QNDYCBLQSA-N	466.544	2.476	30	40	JEEB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CO/N=C/c1ccc(OC(F)F)cc1	9453537	CQUNMSCHPMVYGG-ZMOGYAJESA-N	499.492	2.307	30	40	JEEB	
C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1	22043261	NYVJSYMDQMLTAW-JKSUJKDBSA-N	450.586	2.135	30	40	JEEB	
CCOC(=O)[C@@H]1C[C@@H]2/C(=N/NC(N)=S)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1	218904231	RHOODRQSFWQUPU-IPXATQFHSA-N	452.602	2.069	30	40	JEEB	
CCc1cc(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n2c(nc3ccccc32)c1C#N	9672244	RQFLJERLCPDVMG-GFCCVEGCSA-N	462.535	2.265	30	40	JEEB	
N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	100987306	CWHKWAQUQPKSTR-GSZSMBBOSA-N	472.482	2.220	30	40	JEEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222859104	KCANDVNLKATIST-SFHVURJKSA-N	461.559	2.307	30	40	JEEB	
C=CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	245229234	RQAHFYKLFHNCLG-VFUNWNQMSA-N	479.624	2.405	30	40	JEEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1ccccc1C(=O)O	1655575	VQQKJVDEVUWJOB-PXLXIMEGSA-N	498.579	2.203	30	40	JEEB	
COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)N2CCCC2)cc1	27392273	WYUDCLYCWGVKHH-QFIPXVFZSA-N	456.568	2.454	30	40	JEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304435	KGSTVUHLXBZKQR-CAYDIFKVSA-N	462.549	2.384	30	40	JEEB	
C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)c2ccccc21	2393937	OCFBZBOYVGGKTJ-HNENSFHCSA-N	462.918	2.206	30	40	JEEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	8383685	SFAAIMOVORCZQS-HSZRJFAPSA-N	480.517	2.377	30	40	JEEB	
CN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	2489129	LJLDJNVUZZNITH-SANMLTNESA-N	479.508	2.257	30	40	JEEB	
C[C@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)Nc1cccc(C#N)c1	8751085	YMYALDSLMKEQLN-DOTOQJQBSA-N	466.519	2.290	30	40	JEEB	
Cn1c(SCC(=O)NCCSCc2ccccc2C#N)nc2cc(S(N)(=O)=O)ccc21	12507021	VRBPXKRZVVVNNW-UHFFFAOYSA-N	475.621	2.234	30	40	JEEB	
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21	100910831	XMIZPJRBHMBFNQ-TXPKVOOTSA-N	464.861	2.314	30	40	JEEB	
Cn1nc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c2ccccc2c1=O	3309673	YVSIIVULMBHNIZ-UHFFFAOYSA-N	453.524	2.437	30	40	JEEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1	8826914	LUNBOLQFRPQOPC-JOCHJYFZSA-N	491.504	2.461	30	40	JEEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cccnc1SCC(=O)N[C@@](C)(C#N)C(C)C	10021706	BWUDEXSUESZELV-YADHBBJMSA-N	459.572	2.439	30	40	JEEB	
COc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	32634471	KLAUTSAKWOXJID-UABOMPJPSA-N	469.585	2.211	30	40	JEEB	
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314824	LFXITUODMWUFRD-SQMCUVOGSA-N	457.549	2.260	30	40	JEEB	
C[C@@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C#N	14202254	CRAXHDQICFACOT-DNVCBOLYSA-N	485.518	2.053	30	40	JEEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1	102883527	FEWPBISSCVKAHX-YDJIHCHBSA-N	458.536	2.395	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1C	8835167	LRFPOUBLRVSODB-OAQYLSRUSA-N	485.512	2.468	30	40	JEEB	
COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc(OC)c1	13085537	DQKZSZVMVBAHAT-DEOSSOPVSA-N	493.564	2.435	30	40	JEEB	
C[C@]1(c2cc3ccccc3o2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	23957037	ZNSDGHKOSSYABM-XMMPIXPASA-N	493.545	2.035	30	40	JEEB	
C=CCNC(=S)N1CCN(CCn2c(OCC)nc3sc4c(c3c2=O)CCCC4)CC1	28559793	AELIBVIYLHLTRX-UHFFFAOYSA-N	461.657	2.414	30	40	JEEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1	102735790	QNLOSMXEOOONFB-MRJHHRETSA-N	454.527	2.179	30	40	JEEB	
C=CCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3	9003920	IJFNTBKECNOLER-CYBMUJFWSA-N	467.638	2.260	30	40	JEEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32502825	OWZFIVQBUZUXBP-LHUFXSHWSA-N	482.628	2.269	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1	102486571	BXPMOTWUWFUNKQ-HOGKFDNTSA-N	452.507	2.458	30	40	JEEB	
CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)ccc1O	9358769	OSRHTMJFUBNLNB-FQEVSTJZSA-N	472.450	2.286	30	40	JEEB	
C=CCNc1nnc(SCC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)s1	96449041	YUQXUZDCPJRWHN-UKTHLTGXSA-N	462.582	2.476	30	40	JEEB	
CCN(CC)C1=CC(=O)/C(=N\Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)C=C1	100795792	MXOHFNOCOCYZDR-PGMHBOJBSA-N	495.535	2.171	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1C	102530290	QJLGWASVVJBBSL-OBVHCKHUSA-N	485.512	2.311	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	137148242	HUUWHALUTPIIJL-JJORHNJLSA-N	455.488	2.082	30	40	JEEB	
C=CCn1c(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	12630968	RPTFBEIBAHSPLC-DZGCQCFKSA-N	484.625	2.101	30	40	JEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1	102738371	WJRYOABEYJFJJB-MRJHHRETSA-N	455.486	2.373	30	40	JEEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)o1	409140678	HSNIVSKRYCGTNF-KWZJRMENSA-N	455.583	2.335	30	40	JEEB	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@]2(OC(c3ccccc3)=CC2=O)[C@@]12OC(c1ccccc1)=CC2=O	1043966	OBLAAFXTCWDHCU-DDOAZUFRSA-N	460.438	2.337	30	40	JEEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c1	9122149	IMFSDPSZAMTBOK-HOGKFDNTSA-N	452.507	2.458	30	40	JEEB	
C[C@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)C1CC1	13109360	YFTVVOXERGRESE-GOSISDBHSA-N	478.924	2.474	30	40	JEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32639605	HFHXNNVDMQRZDJ-UWLOGMJLSA-N	450.323	2.303	30	40	JEEB	
COCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C1/C(=O)N(C)c2ccccc21	32696066	XFRUEEZWAZNMEB-BPFKRKLBSA-N	463.519	2.323	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(O)c1	20309441	XELDRISTXRNMTQ-NRFANRHFSA-N	453.495	2.096	30	40	JEEB	
COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)cc1OC	30874636	HDVPACACJJGVKF-UHFFFAOYSA-N	483.388	2.164	30	40	JEEB	
Cc1ccc(N[S@](=O)(O)=C2C=CC(=NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)C=C2)cc1	409416064	IGAXZNFYLPSZBP-UHFFFAOYSA-N	485.543	2.190	30	40	JEEB	
N#Cc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	9743943	VHAHGIVEWOKKOJ-SFHVURJKSA-N	458.515	2.386	30	40	JEEB	
O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ccc(F)cc2)CC1	9860566	SPHFNAWFJDPPGA-SFTDATJTSA-N	488.610	2.207	30	40	JEEB	
C=C1C[C@H]2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C)C(C)(C)C(=O)C[C@H]3O	35270836	YGLJLBFWQLNDEJ-VSGAUBJUSA-N	488.533	2.010	30	40	JEEB	biogenic,in-vitro
Cc1cccc(C)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101310041	KIMYBLBLYCFTIX-WOQXAFNFSA-N	453.586	2.430	30	40	JEEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1	257198369	FEBLZLNTKCEFIT-JELHNFSHSA-N	452.494	2.367	30	40	JEEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OC)cc1	408959053	YDEHJNWVMWSLHD-UKQVIMOZSA-N	498.536	2.216	30	40	JEEB	
CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(C(C)C)C3=O)c(C)c(C#N)c(=O)n2C)CC1	2324602	FHXRPIPOCABKFT-BOPFTXTBSA-N	489.623	2.454	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1OC	6499102	KVCOXRPKDKCQGM-NRFANRHFSA-N	453.495	2.009	30	40	JEEB	
Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	8740033	CSTDPXBQOOLNCL-WEVXBQMQSA-N	485.817	2.281	30	40	JEEB	biogenic
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(C)C)cc1	8921649	FBVCIOVCLFMMPY-HXUWFJFHSA-N	483.521	2.345	30	40	JEEB	
CCC/N=C(\O)c1ccccc1N1CCN(CCCN2CC(=O)N3CCCC[C@@H]3C2=O)CC1	13861481	GSKGCFDOBWFZBI-JOCHJYFZSA-N	455.603	2.137	30	40	JEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1	102873426	LUGIIQWZEGSSAH-HFEWCJDKSA-N	491.504	2.305	30	40	JEEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]([C@@H]3CSC(=S=O)S3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4933635	DTXXISPQLZREMC-JARUQAPTSA-N	464.608	2.094	30	40	JEEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1OC	13810069	JAOHGDYSWHJCKZ-IBGZPJMESA-N	474.565	2.365	30	40	JEEB	
COc1ccc(OC)c(NC(=O)Cc2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1	9860442	NQWXIPDTMVNCLF-HKUYNNGSSA-N	461.565	2.375	30	40	JEEB	
CCOC(=O)[C@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409403668	ALYKFZDUMMWELZ-TUEPYVCHSA-N	457.439	2.075	30	40	JEEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O	20519507	BFUGOXWPPVJJDV-QRVIBDJDSA-N	470.522	2.144	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102542485	SHTGIWOOTPTZGJ-JBCNATCCSA-N	467.478	2.357	30	40	JEEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(O)c1	102929139	BIMKDNDBUOUUQR-NHFXJNLRSA-N	474.535	2.101	30	40	JEEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1	409069757	AAJRRTHOYNWKHD-UHFFFAOYSA-N	472.544	2.496	30	40	JEEB	
N#Cc1ccc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1	9662960	JANFXQVMYQREFN-UHFFFAOYSA-N	499.549	2.342	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	16741136	GVKLNBZORIJMIG-VHLXVWNNSA-N	461.359	2.305	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccncc1	20478207	MVYQYUJWKLAJBR-FQEVSTJZSA-N	452.467	2.290	30	40	JEEB	
COc1ccc(Cn2nccc2NC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c(OC)c1	22992496	NGVMXYQFQMXGFV-UHFFFAOYSA-N	469.523	2.079	30	40	JEEB	
N#C[C@H](C(=O)CCNC(=O)/C=C/c1ccco1)c1nnc(N2CCOCC2)n1-c1ccccc1	40156525	RDHZZNNVQUJAQY-NDDJGDGRSA-N	460.494	2.093	30	40	JEEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533219	DADOOOYPFQVZKE-CWHDGDOVSA-N	499.608	2.131	30	40	JEEB	biogenic
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCN4CCOCC4)o3)cc2)CC1	12421237	SBBFJYAPAVDDFI-UHFFFAOYSA-N	459.572	2.378	30	40	JEEB	
N#Cc1c(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)nn(-c2ccccc2)c1N	33040670	MCICMYBHBDYENW-UHFFFAOYSA-N	478.578	2.473	30	40	JEEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@]34C(=O)N(C)c3ccccc34)ccc2O1	24147538	CBOPKVNDMSHUPQ-HAWMADMCSA-N	461.518	2.281	30	40	JEEB	
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3cccc(C)c3)c(=O)n2-c2ccc(F)cc2)CC1	97993600	CWTSCZOZEHENIZ-JIPKOMPFSA-N	476.577	2.014	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245229205	QGHYIQREJASLEJ-MJKJOJPWSA-N	457.618	2.187	30	40	JEEB	
O=C(c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ccccc2F)CC1	9529970	JZHMUHUWLUDNNZ-ICSRJNTNSA-N	474.583	2.278	30	40	JEEB	
O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1	12850705	LLGWBIWQMSUXJT-UHFFFAOYSA-N	454.508	2.172	30	40	JEEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101310042	KIMYBLBLYCFTIX-MJXADZCFSA-N	453.586	2.430	30	40	JEEB	
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	101374876	BWYDQVGSLYBGIR-KDURUIRLSA-N	474.583	2.441	30	40	JEEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102927397	NUFJXVJKESZMHC-JBCNATCCSA-N	467.522	2.243	30	40	JEEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	33940003	AATCKXYDRPXXOH-IPPNUHETSA-N	467.541	2.227	30	40	JEEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1	102888706	DVZREYFHHNXHPQ-SBXHHDGASA-N	493.560	2.278	30	40	JEEB	
COc1cc(NC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc(OC)c1OC	9530005	SQXKXDMZPAOEAL-YJBOKZPZSA-N	477.564	2.454	30	40	JEEB	
C=CCn1c(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556071	PJBXDBXLMKGGHG-UHFFFAOYSA-N	492.532	2.333	30	40	JEEB	
C=CCN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	32504462	RQAHFYKLFHNCLG-FDGKAANRSA-N	479.624	2.405	30	40	JEEB	
CC1(C)Cc2c(C#N)c(OCC(=O)NCCc3ccccc3)nc(N3CCOCC3)c2CO1	40267587	IYFARYWBOXMGID-UHFFFAOYSA-N	450.539	2.379	30	40	JEEB	
CCc1c(C)sc(NC(=O)[C@@H]2C[C@@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)c1C#N	57730431	QBFTYDYOOGHMHY-IRXDYDNUSA-N	450.590	2.234	30	40	JEEB	
C[C@@H]1CCC[C@H](N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)CC2=O)[C@@H]1C	9583179	UAFKYNFIQMSFPQ-UKAVVXHISA-N	472.611	2.064	30	40	JEEB	
N#Cc1c(NC(=O)COC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)sc2c1CCC2	10021669	NZOBIJXFIDTHNT-UHFFFAOYSA-N	472.548	2.109	30	40	JEEB	
N#Cc1c(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nc(-c2ccccc2)c2c1CCCC2	20622722	PJQOYFIKKYLUFS-UHFFFAOYSA-N	459.550	2.006	30	40	JEEB	
COc1cc(/C=C/C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)ccc1OCC#N	21999933	JKZZSKLFINQSIA-FNORWQNLSA-N	469.519	2.200	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)cc1	102485352	NZHQEDISHLGBSU-OBVHCKHUSA-N	462.506	2.413	30	40	JEEB	
COCCn1/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919102	QWHTYZSGVFRYDM-QOMWVZHYSA-N	458.434	2.125	30	40	JEEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@]12C(=O)N(C)c1ccccc12	20358252	NJODGVYJTZVLFV-SANMLTNESA-N	477.517	2.118	30	40	JEEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1	22018965	MWJSVQAPIUOCCW-UHFFFAOYSA-N	451.526	2.119	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)c1C	102879639	CRAYPVCUEHYCRV-HFEWCJDKSA-N	497.548	2.181	30	40	JEEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc([N+](=O)[O-])cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O	9190635	QRGJNDHEALTQLF-FOKLQQMPSA-N	467.873	2.490	30	40	JEEB	
CN(CCC#N)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1	3374441	SOUNKMOODVRGBF-UHFFFAOYSA-N	467.906	2.486	30	40	JEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cc(Br)ccc1O)n2CCOc1ccccc1	8926316	DTRFEDNGVWOMAE-FSJBWODESA-N	499.325	2.416	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1C	9065168	BMCOOMNDETWFBF-OBVHCKHUSA-N	485.537	2.464	30	40	JEEB	
C[C@@H](O/N=C/c1c(F)cccc1F)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	14354923	URTWVRPRYDWNOX-JMKVTYIUSA-N	453.467	2.363	30	40	JEEB	
C=CCN1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)SC1=S	2369563	LEJJOHIKZSBYEH-VBKFSLOCSA-N	469.592	2.092	30	40	JEEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1OC	9435984	JAOHGDYSWHJCKZ-LJQANCHMSA-N	474.565	2.365	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c(OC)c1	13691386	BLRWSLPPBXNJDD-NRFANRHFSA-N	453.495	2.009	30	40	JEEB	
Cc1cnc2c(S(=O)(=O)N3CCN(C[C@H](O)COc4ccc(C#N)cc4)CC3)cccc2c1	29836125	CQUSNUZSJHZNOG-NRFANRHFSA-N	466.563	2.161	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102876829	CYXBAYSAXVEZMW-HOGKFDNTSA-N	467.522	2.243	30	40	JEEB	
CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2ccc(OC(C)=O)cc2)N1C	104302041	SIFWQOSFAYNWCR-BZUCOWPDSA-N	473.441	2.315	30	40	JEEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C(=O)NC1=S	408901991	DHIUCKYRQIROME-RUDMXATFSA-N	459.705	2.379	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OC(C)=O	409407352	TVMVWAZQBWNJCW-GVAFMPQTSA-N	480.258	2.366	30	40	JEEB	
COc1ccc([C@H](CNC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c2c[nH]c3ccccc23)cc1	9587089	BJVTZZAIZLUFLD-NRFANRHFSA-N	483.528	2.266	30	40	JEEB	
CN1CCN(c2nc(N/N=C/c3cccc([N+](=O)[O-])c3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1	14921268	RFLVMAMRMWKZOI-LPYMAVHISA-N	494.472	2.335	30	40	JEEB	
Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c(=O)c(C#N)c1C	24173319	WTKFYTHHAABVRD-GJZGRUSLSA-N	457.556	2.037	30	40	JEEB	
Cc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302090	RLLIDNPWFPWGOG-PKNAGCDMSA-N	453.586	2.117	30	40	JEEB	
N#CCCCCC12[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12	104302526	UPTACKWVJNZJIM-CNNMYXRSSA-N	486.484	2.118	30	40	JEEB	
C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)Nc1ccccc1C#N	8746914	UYSRPMQHYUYOTR-LBPRGKRZSA-N	456.505	2.354	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	32504080	FRNVVWRKMJVYBY-MYKXQOSBSA-N	474.004	2.462	30	40	JEEB	
COC(=O)[C@@]1(N2CCOCC2)/C(=C(/O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1	102501300	OBSCKFPKXBTPHG-KIYMODEPSA-N	456.882	2.427	30	40	JEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H]3C=CS(=O)(=O)C3)C[C@H]1C)C2=O	604404970	NAKOPHOKWPCROL-HZNYWTHISA-N	453.900	2.064	30	40	JEEB	biogenic
N#Cc1c(N)n[nH]c1CCCCCNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	9377086	STJHBYAUJLQLNX-FOWTUZBSSA-N	470.599	2.405	30	40	JEEB	
CCOC(=O)C(=O)[C@H](/C(=N/N(C)C)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2[nH]c1=O	17216066	IKKCDXPZMQQPIR-OQZCTWHMSA-N	477.521	2.312	30	40	JEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2C[C@H](O)c1ccccc1	107141033	QXYFIFIFKLWQCV-IMQYADFFSA-N	483.326	2.365	30	40	JEEB	
C[C@@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)Nc1ccccc1C#N	8746915	UYSRPMQHYUYOTR-GFCCVEGCSA-N	456.505	2.354	30	40	JEEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(O)c3)ccc2O1	102664816	HUDXMGLAYWAIDP-FIMCBBJJSA-N	464.518	2.470	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	104202845	GJVXJSZCMNBESJ-JBCNATCCSA-N	456.495	2.441	30	40	JEEB	
CSCC[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13073576	BMNUCTHGYWSVDR-INIZCTEOSA-N	464.569	2.240	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)c(OC)c1	13686734	CRVHJHBWZWVGAJ-OAQYLSRUSA-N	453.495	2.009	30	40	JEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CCCC2)c1	16558594	POKWKUQXHKTMCX-UHFFFAOYSA-N	483.546	2.066	30	40	JEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	102859705	QHJJTRYDEJDSKP-HFEWCJDKSA-N	461.522	2.182	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1	102864161	NRVYFVFAQZQZFQ-COUQNMRISA-N	476.533	2.405	30	40	JEEB	
COc1cc(Br)cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1OC	13139027	ZVTZZLWJUBYSSI-RGVLZGJSSA-N	468.329	2.244	30	40	JEEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CC#CCN1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O	19367859	CLHFQRMSGDATPH-IBVKSMDESA-N	451.567	2.348	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1)c1ccc2c(c1)OCCO2	20228520	UIXKJUYGNBKICR-JOCHJYFZSA-N	465.506	2.153	30	40	JEEB	
CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)OCC)c(OC)c1	409371667	FXKNMZWFUDWSKY-QGMBQPNBSA-N	465.313	2.060	30	40	JEEB	
COc1ccc2nc(/C=N/Nc3nc4c(c(=O)n(Cc5ccccc5)c(=O)n4C)n3C)ccc2c1	9275576	KQJGDFIZZXLYJW-VULFUBBASA-N	469.505	2.485	30	40	JEEB	
O=C(c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccc(F)cc2)CC1	9524582	MRKQHSIDFVGTBE-VQTJNVASSA-N	474.583	2.278	30	40	JEEB	
C=CCn1cnn(CN2CCN(S(=O)(=O)c3ccc(OCC)c(OCC)c3)CC2)c1=S	14246929	LPGFGXVXMYCAJM-UHFFFAOYSA-N	467.617	2.361	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(O)c1	20309519	NVFWDWTVBQUANE-NRFANRHFSA-N	456.470	2.450	30	40	JEEB	
Cc1c(C#N)c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)n(Cc2ccco2)c1C	102910002	AEQUPTVQWREWMO-ROUUACIJSA-N	466.494	2.275	30	40	JEEB	
NC(=O)COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409407657	NIKMEDSEHBAZRF-WDQYXFPCSA-N	452.692	2.108	30	40	JEEB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccccc2C#N)c(=O)[nH]c1=O	3348219	IYAQLPXTJMGRMI-UHFFFAOYSA-N	477.521	2.411	30	40	JEEB	
Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)nnc1C(F)(F)F	9390520	CTCIQELDZMIQNL-UHFFFAOYSA-N	462.479	2.035	30	40	JEEB	
CCOC(=O)C1=C(Nc2cccc3c(NC4=C(C(=O)OCC)C(=O)CO4)cccc23)OCC1=O	1614033	ZPIXCZPVXBLPRS-UHFFFAOYSA-N	466.446	2.412	30	40	JEEB	
Cc1ccc(/C(=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C/c2ccccc2)C(=O)O)cc1	32934956	FTDVJPTXOGNOGI-BKPFVDKNSA-N	472.505	2.356	30	40	JEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C(=O)NC(CC)CC)Oc3ccccc32)cc1	58163090	NNJSCTFFLUGZKN-QFIPXVFZSA-N	469.563	2.311	30	40	JEEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(OC)c1OC(C)=O	9296643	UVVOMALNABLRCW-OEAKJJBVSA-N	455.519	2.461	30	40	JEEB	
CC1(C)OC(=O)C[C@@H](O)[C@]2(C)[C@@H]1CC(=O)[C@@]1(C)[C@@H]2[C@H](O)C[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	35456319	ITMCBHIQGZAEPX-LYKVTHEYSA-N	488.533	2.090	30	40	JEEB	biogenic,in-vitro
CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)CC1	36408727	CRWUMIHFOBZTFU-UHFFFAOYSA-N	490.605	2.248	30	40	JEEB	
CS(=O)(=O)N1CCN(c2c(S(=O)(=O)c3cccc(C#N)c3)cnc3cc(F)ccc23)CC1	71775311	DOWFYLGVRGVZLT-UHFFFAOYSA-N	474.539	2.160	30	40	JEEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)cc1	102485343	NZHQEDISHLGBSU-PGVNHDJNSA-N	462.506	2.413	30	40	JEEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	102928955	FVOOWKFFTOMOPT-WOOAAIBNSA-N	485.562	2.300	30	40	JEEB	
COC(=O)C(=O)/C(=C\NC(=S)N/N=C1\C(=O)Nc2ccccc21)C(=O)c1c(C)[nH]c2ccccc12	104303966	FBUFGRLOILTEBD-PTNGSMBKSA-N	489.513	2.106	30	40	JEEB	
COc1ccc(OC)c(CCNC(=O)Cc2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1	2693579	ADAFUUHUDAGFNE-CTNGQTDRSA-N	489.619	2.095	30	40	JEEB	
CCCCCCN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213	3624841	POWPKRVIMQJUMZ-NOZRDPDXSA-N	453.466	2.294	30	40	JEEB	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1=S	6004558	JOCROWQIHNGUKC-NQQQLTFYSA-N	450.516	2.396	30	40	JEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1	409353047	GBGFYUMYHKQPSD-UHFFFAOYSA-N	486.912	2.274	30	40	JEEB	
C[C@@H](Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)C(=O)O	409353236	ZHVXBAKVSFITNY-SNVBAGLBSA-N	479.230	2.441	30	40	JEEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	9235341	XYHORIRXSYNFIY-RAKMVQGUSA-N	452.432	2.051	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C	102502077	UVSFJXXWEWRHOR-PGVNHDJNSA-N	485.537	2.419	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1	9376791	HKWQTDAYLKZYCH-UHFFFAOYSA-N	498.630	2.419	30	40	JEEB	
N#CCC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1	14244081	AYVQJWNDFFWHGG-UHFFFAOYSA-N	452.536	2.174	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2C1=O	9982756	APRDZOSXGTVBMB-UHFFFAOYSA-N	497.529	2.049	30	40	JEEB	
N#Cc1c(N2CCN(C(=O)C(=O)NC[C@@H]3CCCO3)CC2)nc(-c2ccccc2)c2c1CCCC2	20646387	NBOCZVQQRONPIL-FQEVSTJZSA-N	473.577	2.443	30	40	JEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1c(F)cccc1Cl)n2C[C@@H](O)COc1ccccc1	33887352	ZKZIYPDMKVDXGM-HUENNPLPSA-N	486.891	2.102	30	40	JEEB	
COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	61715017	NAPHJSZYZNINSR-LJQANCHMSA-N	488.548	2.050	30	40	JEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1	102890358	PGCYODCIHLEOEM-NHFXJNLRSA-N	453.447	2.313	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2nc(-c3ccsc3)no2)CC1	12922544	ICMKSEYGFNYEOZ-UHFFFAOYSA-N	457.537	2.135	30	40	JEEB	
C=C1C(=O)[C@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2OC(C)=O)[C@@]12CCC[C@@](C)(CO[C@@H]1O)[C@H]2C[C@H]3OC(C)=O	100359424	MFPFSPOVOCFXOL-FIIIWTJUSA-N	490.549	2.088	30	40	JEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	102598230	LSCPMHWBSIKVMS-JBCNATCCSA-N	469.490	2.303	30	40	JEEB	
CC(C)(C)OC(=O)N[C@H](Cc1cncn1COCc1ccccc1)C(=O)ON1C(=O)CCC1=O	644163757	SDAXRIAORZYYCK-GOSISDBHSA-N	472.498	2.100	30	40	JEEB	
C=CCOC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12	2342605	OWVLUZKMQHBLPO-UHFFFAOYSA-N	451.508	2.400	30	40	JEEB	
C=CCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC	9468450	NWZANGYOVQGFED-UHFFFAOYSA-N	465.601	2.335	30	40	JEEB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)C1=O	14094979	MQFQPOJDOBVWDN-DEOSSOPVSA-N	497.577	2.039	30	40	JEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNCCO)cc1	25179943	NYUFOKXFYRCKFZ-IBGZPJMESA-N	458.898	2.287	30	40	JEEB	
COC(=O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)c1	40139102	BHVLCHVPXQIHKJ-DYTRJAOYSA-N	451.526	2.087	30	40	JEEB	
CCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	72400213	MKWRBOCGIQFSER-MNVIUDHYSA-N	459.536	2.020	30	40	JEEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)c1	102753660	BPRSTCKFAVNVRQ-JBCNATCCSA-N	454.527	2.484	30	40	JEEB	
C=C1C[C@H]2[C@]3(C)[C@@](O)(OC4=C(C)OC(=O)[C@]1(C)[C@@]43C(=O)OC)C(=O)[C@@]13[C@@H](CC(=O)C1(C)C)[C@@]23C	1772591789	PDDLDFKDUFHWDL-YEWACVLASA-N	470.518	2.446	30	40	JEEB	
C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2ccccc21	11651054	UJJRQJHZBNLQFB-UHFFFAOYSA-N	486.598	2.082	30	40	JEEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1	102501311	HHDORSPJXPBZFC-MRJHHRETSA-N	456.495	2.359	30	40	JEEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	102704254	PUAHSSGMDPQGAD-NLWPQFNZSA-N	461.517	2.144	30	40	JEEB	
C=CCn1c(SCC(=O)N2CCN(C(=O)OCC)CC2)nc2c([nH]c3ccccc32)c1=O	9518316	JDBYMBDRHDBEQJ-UHFFFAOYSA-N	455.540	2.457	30	40	JEEB	
C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C#N	10883035	CRAXHDQICFACOT-BEFAXECRSA-N	485.518	2.053	30	40	JEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1	102873430	LUGIIQWZEGSSAH-IAMBOQNYSA-N	491.504	2.305	30	40	JEEB	
C=CCOCCN(CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O	17143585	AETADTIBZFQRPC-MKXGPGLRSA-N	496.391	2.441	30	40	JEEB	
CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	21981449	KPAAFLZUAVPWNQ-OSNGSNEUSA-N	452.494	2.415	30	40	JEEB	
CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9093023	FPNVQIBWNFPMBR-OAQYLSRUSA-N	479.628	2.224	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	9383928	OJMRUPKIVQYIMP-VLCBPTRESA-N	461.359	2.305	30	40	JEEB	
N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)cc1	9493987	QPLUIVVHBDHKJP-IBGZPJMESA-N	470.551	2.422	30	40	JEEB	
O=C(c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ccc(F)cc2)CC1	9529892	DAQVBYGQHKMYMO-UXHICEINSA-N	474.583	2.278	30	40	JEEB	
CC[C@@H](C)C(=O)O[C@@]12[C@@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@@H](C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C	72320300	LJNNQVFOVQWDMN-ZGZFQUPLSA-N	490.593	2.098	30	40	JEEB	biogenic,in-vitro
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)n[nH]c2C)C(=O)C(=O)N1CCCN1CCOCC1	102738610	OPLXBRUCQITKMS-MRJHHRETSA-N	454.527	2.179	30	40	JEEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C(O)=C2N2CCN(C)CC2)cc1	104277310	QLZMHCOYHLZLCR-QQTULTPQSA-N	468.535	2.145	30	40	JEEB	
COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)C(=O)O)ccc3C2=O)cc(OC)c1OC	8876819	MYIUGIUSZUYLNF-MSBCHBQFSA-N	457.435	2.297	30	40	JEEB	biogenic
CCCCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2C1=O	9315869	SSWQZQVFJJZVHU-UHFFFAOYSA-N	480.546	2.101	30	40	JEEB	
O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)ON1C(=O)CCC1=O	255987787	MKPBJHNMTZCVEA-LJQANCHMSA-N	468.462	2.412	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c1C	8934764	QTYPSBGVWAJKLC-FQEVSTJZSA-N	471.510	2.312	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)cc1	102490758	WQKUPPYMONIKPM-MOBKVPTQSA-N	452.507	2.458	30	40	JEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	9130725	XHNHUNCHMWZCMM-WMLDXEAASA-N	461.517	2.300	30	40	JEEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCOCC2)c1	12618053	LTHUCFQOFLBWMG-UHFFFAOYSA-N	474.535	2.092	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639535	STLZVSZYZVJPQV-LFCDXNAJSA-N	459.977	2.466	30	40	JEEB	
CN/N=C(\C(=O)Nc1ccc(C)c(C)c1)[C@@H](C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2nc1O	8653473	GRAXNVGMRWCEGC-ICUSRCCUSA-N	466.454	2.331	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1OC	8858524	IYBIRJYCHARNGY-QFIPXVFZSA-N	467.522	2.399	30	40	JEEB	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C	12533091	AJBGIPFAYDESLT-AWEZNQCLSA-N	459.572	2.050	30	40	JEEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	20332005	JDSCTFWBSHMHRY-QHCPKHFHSA-N	480.517	2.377	30	40	JEEB	
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1=O	23805585	PGIMTJCWHPUHNB-AREMUKBSSA-N	459.550	2.146	30	40	JEEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252679355	LFHYHJHRXQUQHI-WVPNVVJHSA-N	472.582	2.248	30	40	JEEB	biogenic
CCOC(=O)C[N+]12CC[C@@]34c5cc(OC)c(OC)cc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	5373559	HOANTNWOUMHKMI-NDGVODGLSA-N	481.569	2.188	30	40	JEEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)ccc1O	9423987	IWWCGHIRLMSEEL-HXUWFJFHSA-N	472.450	2.286	30	40	JEEB	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1OC	9453324	DTIPANJSQHCEMN-FQEVSTJZSA-N	472.450	2.199	30	40	JEEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cc(OC)cc(OC)c1)C1=C(CC(C)(C)CC1=O)N2	9508483	JTBOXEDBXFXHIS-SFHVURJKSA-N	455.511	2.401	30	40	JEEB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1	12537255	WBWJKHGRCRDJDG-UHFFFAOYSA-N	462.572	2.037	30	40	JEEB	
C=CCNC(=O)NC(=O)COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1	32910125	NLCFZRTZRBGCBC-QGZVFWFLSA-N	454.508	2.126	30	40	JEEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)Nc3ccccc32)C[C@H](C)O1	59489832	JTPIQRBDDNJUPX-STQMWFEESA-N	459.484	2.161	30	40	JEEB	
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)n1C[C@H]1CCCO1	35362599	GMSHCIKWDLMBPT-OAQYLSRUSA-N	470.595	2.345	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(F)cc1	408958932	XLHCWLOBSAYFNB-GKIICUKPSA-N	486.500	2.346	30	40	JEEB	
COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OCC#N	9492317	HYMFEMBWBLBKDN-UXBLZVDNSA-N	455.536	2.452	30	40	JEEB	
Nc1nonc1/N=C/c1cc(I)cc(I)c1O	15218779	QOUJRNMCOAYZBG-QLKAYGNNSA-N	455.981	2.317	30	40	JEEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	59485723	XPPSOAUERBQGOO-NDUCHVENSA-N	490.597	2.204	30	40	JEEB	
CCNC(=S)N/N=C/c1cc(I)cc(I)c1O	409371767	HKDCCMPHGNITGZ-LHHJGKSTSA-N	475.093	2.419	30	40	JEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(F)cc1	8836771	MBBBKEDCRNFLEG-NHFXJNLRSA-N	455.442	2.488	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)c(C)c1	102881539	GIFXDXOSAMKOAT-MOBKVPTQSA-N	452.507	2.463	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(I)c1O	408919385	XEBQSHOECVJCGY-YRWVIOBZSA-N	464.259	2.392	30	40	JEEB	
CCOC(=O)COc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409407619	NAEFQSPYBTYBPY-KODHJQJWSA-N	457.439	2.076	30	40	JEEB	
C=C1C[C@H]2[C@@]3(C)[C@@]4(C(=O)OC)C(=C(C)OC(=O)[C@@]14C)O[C@@]3(O)C(=O)[C@@]13[C@@H](CC(=O)C1(C)C)[C@@]23C	1772591788	PDDLDFKDUFHWDL-UONOVGRNSA-N	470.518	2.446	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c1C	8860135	LZFJBAROLAGDNE-OAQYLSRUSA-N	482.537	2.114	30	40	JEEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	17208947	ACDXUHNGIDXQQA-AREMUKBSSA-N	479.533	2.409	30	40	JEEB	
C=CCN(C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1nc(-c2ccccc2)cs1	18229182	MNMPDXPWMCQSEW-UHFFFAOYSA-N	450.524	2.167	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	4766480	KFFLFDYNZODULP-OEPMTFCVSA-N	458.467	2.397	30	40	JEEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\SC(=S)N(CC)C1=O	33690107	NHNQYHNSMVWTGC-DJTQBEGKSA-N	477.658	2.401	30	40	JEEB	
CC(C)Cc1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	20650587	IPCNOIRNSQBDQZ-UHFFFAOYSA-N	453.587	2.274	30	40	JEEB	
CCOc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309284	JDXMCFNPSSHJGU-MYSGOMSKSA-N	469.585	2.211	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C	100471851	OSTXKLNZRCWPBJ-QOJBNDRUSA-N	485.537	2.419	30	40	JEEB	
Cc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302104	RLLIDNPWFPWGOG-BEDPTPRDSA-N	453.586	2.117	30	40	JEEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	409307139	SZTSAAOZMXATLN-UHFFFAOYSA-N	475.299	2.231	30	40	JEEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	3232825	UKSUDQBHPSRWIR-UHFFFAOYSA-N	491.953	2.347	30	40	JEEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1	8835853	JGLNMHWURNEGAY-QFIPXVFZSA-N	461.522	2.338	30	40	JEEB	
C/C(=N\NC(N)=S)c1cc(I)c(O)c(I)c1	9144878	DQOUYKMWGFTDTQ-YIXHJXPBSA-N	461.066	2.159	30	40	JEEB	
CN1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1	20464445	FHXVDHWBXOQEBM-RDJZCZTQSA-N	453.480	2.061	30	40	JEEB	biogenic,in-vitro
CC[C@@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	20573038	OCKJTCXSAFANAA-GOSISDBHSA-N	499.574	2.474	30	40	JEEB	
C=CCOCCN(CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)CN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O	101283705	AETADTIBZFQRPC-SEXKYXSUSA-N	496.391	2.441	30	40	JEEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CC1	24751626	ZWKIQSQBIVVUMV-UHFFFAOYSA-N	466.498	2.100	30	40	JEEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533225	DADOOOYPFQVZKE-NDBPYYBDSA-N	499.608	2.131	30	40	JEEB	biogenic
Nc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1[N+](=O)[O-]	9443524	JZWXYPOOCIPVCW-UHFFFAOYSA-N	489.510	2.223	30	40	JEEB	
C=CCNC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl	21604883	UYBDUVNLXTUVKM-MRVPVSSYSA-N	474.160	2.268	30	40	JEEB	
C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	21668380	GLKHUPSFAOSHMA-HUUCEWRRSA-N	468.576	2.308	30	40	JEEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N\c1ccccc1C(=O)O	104145056	VQQKJVDEVUWJOB-JCMHNJIXSA-N	498.579	2.203	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C)o1	408957529	TXPWQOVACQKZNU-VNFKXGFSSA-N	472.498	2.109	30	40	JEEB	
CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)C(=O)O)O1	1569999093	KUVGGCPFHYXHKI-NQXHOGNHSA-N	466.477	2.459	30	40	JEEB	
COc1cc(C(=O)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc(OC)c1OC	18223145	DMDKYCRMOMTGAO-UHFFFAOYSA-N	453.503	2.283	30	40	JEEB	
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	6004573	YYPNGFTVCGQJQI-POHUPDAJSA-N	454.504	2.297	30	40	JEEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1	9133948	DCZYNIODNOFXNH-STWLBSENSA-N	460.533	2.335	30	40	JEEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(N)=O	409357157	JLFWFACHGTTYDV-UHFFFAOYSA-N	481.690	2.273	30	40	JEEB	
COc1ccccc1N1C[C@@H](/C(O)=N/c2nnc(SCC(=O)N3CCOCC3)s2)CC1=O	9517924	OEJZRBWONZARDE-ZDUSSCGKSA-N	477.568	2.139	30	40	JEEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	32504304	NCARBHNKMNGYOT-TZZKBKQISA-N	476.532	2.182	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32634804	BCFIUUDYQKIGFG-OBVRQNTFSA-N	461.512	2.091	30	40	JEEB	
C=C1C(=O)[C@]23[C@@H]4C[C@@H]5C(C)(C)CC[C@@H](OC(C)=O)[C@@]5(C(=O)O4)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3OC(C)=O	100359501	AXCPSNUPMXLIEI-SZBULRKUSA-N	488.533	2.295	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32634209	LQPYTFKBYWGHJZ-LFCDXNAJSA-N	459.977	2.466	30	40	JEEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2CC)s/c1=C1\SC(=S)NC1=O	102154350	YBQPWXDVWUHHRN-JTFWXBGUSA-N	463.631	2.058	30	40	JEEB	
COc1c(OC(C)=O)ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)c1[N+](=O)[O-]	408721245	NKBWOYLJXPUDSL-AFPJDJCSSA-N	482.388	2.027	30	40	JEEB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1cccc(C#N)c1	12749925	YXFIRCJCYXQNDX-INIZCTEOSA-N	499.545	2.301	30	40	JEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(=O)OC)cc1	6499039	VDMNQJAEEJPTSQ-HXUWFJFHSA-N	453.447	2.469	30	40	JEEB	
COc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N1CCOCC1	13732983	ALVKAUZIYLRCKQ-UHFFFAOYSA-N	455.496	2.250	30	40	JEEB	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=S)NCCN2CCOCC2)cc1	20786456	CLKPRMHHJUWROV-PCLIKHOPSA-N	456.568	2.182	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32639661	HWFUOCJNUFQTLL-BEDPTPRDSA-N	469.585	2.211	30	40	JEEB	
O=C(COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	101380353	SAKIQHZGPGCFOL-HUUCEWRRSA-N	461.540	2.034	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	102694633	HUUWHALUTPIIJL-DPGTYXLWSA-N	455.488	2.082	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c1C	102860553	VXGLJBKMSSYWCE-PGVNHDJNSA-N	485.512	2.311	30	40	JEEB	
C=CCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nnc1-c1ccccc1	13137467	WCNZXRZCGCMSOO-UHFFFAOYSA-N	454.556	2.205	30	40	JEEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	16956004	ONWDVOJPCPCAND-AREMUKBSSA-N	479.533	2.409	30	40	JEEB	
Cc1cc(C)nc(N/C(=N/C(=O)CSc2n[nH]c(N)n2)NCCc2c[nH]c3ccc(F)cc23)n1	18088298	UBZVABPSTKSXLA-UHFFFAOYSA-N	482.549	2.333	30	40	JEEB	
Cc1cc(NC(=O)[C@H](C)SCC(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)no1	69381581	JQRMCTSXYICSRC-XJKSGUPXSA-N	459.553	2.455	30	40	JEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)O	409402475	FIFAMIPPJUNUOC-MWDDYTRKSA-N	463.284	2.452	30	40	JEEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccn3)n2Cc2ccc(Br)cc2)n(C)c1=O	9471241	RWUALPKOBJAUCT-FOKLQQMPSA-N	468.315	2.086	30	40	JEEB	
COc1c(C[C@@H]2CC(c3ccc(F)cc3)=NO2)c(/C=N/NC(N)=S)c2c(c1OC)OCO2	15086091	FNLUVNJAESGBSH-HITNIISBSA-N	460.487	2.474	30	40	JEEB	
C=C1C[C@@H]2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C)C(C)(C)C(=O)C[C@H]3O	35270837	YGLJLBFWQLNDEJ-VRCAWBMWSA-N	488.533	2.010	30	40	JEEB	biogenic,in-vitro
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101311568	KDPSFZSTOXUYGT-MMTAYPJXSA-N	479.349	2.445	30	40	JEEB	
Cc1c(N/N=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C	101449824	AWUNHAUGPCTKTF-UQQQWYQISA-N	497.309	2.298	30	40	JEEB	
CC(C)CCN(C(=O)COc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3282800	KYRSIKZAZIMWNW-UHFFFAOYSA-N	461.522	2.497	30	40	JEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2Cc1ccc(Cl)cc1	8816618	IWESUCNZTFDTGY-LSHDLFTRSA-N	453.846	2.479	30	40	JEEB	
COc1ccc(-c2nnn(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)n2)cc1OC	12567557	TYICRIPNCBBYLI-QGZVFWFLSA-N	465.514	2.465	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)CC1	12910601	JJTLYQVZIMDUOE-UHFFFAOYSA-N	464.887	2.032	30	40	JEEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cccc(C#N)c1	32945114	AXYUHKDOZJRDTC-JFDDCEBESA-N	462.915	2.271	30	40	JEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1	102516087	DWOSYGHWAAFVEI-HFEWCJDKSA-N	491.504	2.305	30	40	JEEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	633879	DNCJUUMGRMSRFS-UHFFFAOYSA-N	466.567	2.428	30	40	JEEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	27017442	LEISFVWGZRXPRG-YMFQVDJJSA-N	464.499	2.483	30	40	JEEB	
C=CCn1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556045	GELQIAQOYBWFPJ-UHFFFAOYSA-N	450.470	2.455	30	40	JEEB	
COC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC	409408593	YRDUHRYQGYELRM-NXKWAJLKSA-N	463.284	2.151	30	40	JEEB	
CCOC(=O)N1CCC(NC(=O)c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)CC1	21354651	WTLCDGKVHYXVQQ-UHFFFAOYSA-N	479.537	2.326	30	40	JEEB	
CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc(C#N)c4)CO[C@H]23)nn1	5396088	OOZHJUKZMOALTM-CJRSTVEYSA-N	489.605	2.476	30	40	JEEB	biogenic,in-vitro
Cc1ccsc1/C=c1/s/c(=C(/C#N)C(=O)N2CCOCC2)n(-c2ccc(Cl)cc2)c1=O	33761196	KQFSDVXLRZHFES-GOHMGGAMSA-N	471.991	2.284	30	40	JEEB	
CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1C	5956196	QOLXSKVAIOOLDH-UZZNCIHVSA-N	480.542	2.393	30	40	JEEB	
O=[N+]([O-])c1ccccc1-c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1	8856899	FNPAWDKFSGTIRJ-HZHRSRAPSA-N	480.485	2.159	30	40	JEEB	
N#Cc1ccc(CN2CCCN(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)CC2)cc1	23753164	DSAVUTVVYWWUKB-MHZLTWQESA-N	471.561	2.376	30	40	JEEB	
C=CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	32504460	RQAHFYKLFHNCLG-IRTUFMPPSA-N	479.624	2.405	30	40	JEEB	
CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc21	35355050	ZPEFOMHBOXFSQB-UHFFFAOYSA-N	476.580	2.122	30	40	JEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc3c(c2)OCO3)c1	85412639	MLUIKJCAQIQDIT-QFIPXVFZSA-N	466.490	2.334	30	40	JEEB	
CCCN1C(=O)/C(=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)c2ccccc21	100675004	FFDXITDWPUUZBP-TURZUDJPSA-N	471.521	2.239	30	40	JEEB	
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318302	VNVHRVMSASWYPK-MYSGOMSKSA-N	453.586	2.430	30	40	JEEB	
COCCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102756322	GTWAOKXDAITKJG-SLMZUGIISA-N	473.489	2.234	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1	102864159	NRVYFVFAQZQZFQ-BUANBSPESA-N	476.533	2.405	30	40	JEEB	
Cc1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c([N+](=O)[O-])c1	409202731	RSMAHMYQPPUOAK-BUVRLJJBSA-N	494.512	2.467	30	40	JEEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)cc1	32507728	GDLGZSTZRLPUIF-ZBMNEDONSA-N	474.560	2.264	30	40	JEEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	20393231	ONWDVOJPCPCAND-SANMLTNESA-N	479.533	2.409	30	40	JEEB	
COC(=O)c1sc(S(=O)(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)c(C(=O)OC)c1C	23936923	RPLQOMCXDKBNCS-MRXNPFEDSA-N	495.554	2.340	30	40	JEEB	
NC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409345102	KJWNYLMEDSJDHB-UHFFFAOYSA-N	451.664	2.264	30	40	JEEB	
O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	22201062	RINVGIWRXUACLW-UHFFFAOYSA-N	462.553	2.085	30	40	JEEB	
N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1	31817807	OGZDWEKNBFZJFK-QFIPXVFZSA-N	476.493	2.186	30	40	JEEB	
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCN(C)CC2)C1	59490002	UFIHHGRJNNURET-QGZVFWFLSA-N	494.618	2.357	30	40	JEEB	
C#C[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1	4946661	RTSOYJNCANRTQG-WCXIOVBPSA-N	450.400	2.333	30	40	JEEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)NCCC(=O)O)ccc3C2=O)c(OC)c1OC	8790982	LKDLHLKBDBOSTK-ZDLGFXPLSA-N	457.435	2.298	30	40	JEEB	biogenic
C#CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(S(N)(=O)=O)ccc21	100875751	HZCGYMKKRNEKPV-JZJYNLBNSA-N	497.339	2.329	30	40	JEEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCN(C)C)c1OC	102751556	YWIVPZWQIBYXGL-NHFXJNLRSA-N	456.543	2.428	30	40	JEEB	
Nc1ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc1S(=O)(=O)OCC(F)(F)C(F)F	3106839	KXVQWYXQTYGPSA-UHFFFAOYSA-N	481.339	2.480	30	40	JEEB	
Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)o1	8827388	SBYKYQNTGWJKSU-OAQYLSRUSA-N	450.495	2.455	30	40	JEEB	
COc1ccc(OC)c(NC(=O)Cc2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1	9860443	NQWXIPDTMVNCLF-IEBWSBKVSA-N	461.565	2.375	30	40	JEEB	
Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)CC2=O)cc1	21331227	LEZXMMAQNCLBON-QGZVFWFLSA-N	498.561	2.000	30	40	JEEB	
N#Cc1ccc(CN2CCN(CC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)CC2)cc1	22804130	QOMDEKDCTRVMCL-QHCPKHFHSA-N	458.628	2.024	30	40	JEEB	
COc1nc(N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)nc(N2CCOCC2)n1	408718509	SQLAGVYWFZXUPI-CIAFOILYSA-N	455.431	2.340	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C(=O)O)nnc1[C@H]1CCS(=O)(=O)C1	9882455	FYBQJMGBUHESFJ-NSHDSACASA-N	470.960	2.449	30	40	JEEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1	2643238	SPIGVVRAJPCUNE-OAQYLSRUSA-N	464.551	2.379	30	40	JEEB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1/N=C/c1cc(OC)c(OC)c(OC)c1	3241360	UUNIADKNQUYPTG-HYARGMPZSA-N	450.513	2.493	30	40	JEEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	9235337	XYHORIRXSYNFIY-FMUFKYDXSA-N	452.432	2.051	30	40	JEEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccc(I)cc2)C1=O	13573797	GAZUQYLJGWPKQI-ZHZULCJRSA-N	494.274	2.457	30	40	JEEB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1ccccc1C#N	14248446	PUVWUFOYENDWRN-MRXNPFEDSA-N	499.545	2.301	30	40	JEEB	
C#C[C@](C)(CC)OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	96305970	VVOQRQCRKIRFFQ-JIPXPUAJSA-N	463.578	2.233	30	40	JEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102554649	UPPKLPQGPSGVSC-NHFXJNLRSA-N	456.451	2.424	30	40	JEEB	
Cc1cc(C)c(C)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c1C	102612490	NCQREQTZXWVHTB-VHBBHFJJSA-N	456.564	2.465	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1O	408919383	XEBQSHOECVJCGY-MZUWNQQASA-N	464.259	2.392	30	40	JEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	102572546	CNYBNPJFFCOCSD-YDJIHCHBSA-N	456.451	2.424	30	40	JEEB	
COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803972	ZWBTVBYYHPQPEZ-AQRZYSDFSA-N	493.516	2.026	30	40	JEEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	3354540	LZJRCYHDBIUJFC-UHFFFAOYSA-N	451.526	2.389	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1C	4039270	NTQQGKVQLCZFSI-LJQANCHMSA-N	473.551	2.390	30	40	JEEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1	102587405	HUDXMGLAYWAIDP-KZVIGXRYSA-N	464.518	2.470	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C)o1	408957526	TXPWQOVACQKZNU-PQHGJFDPSA-N	472.498	2.109	30	40	JEEB	
CCOCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3ccccc3nc21	9223024	AZUUIZDDEBMMOS-XAYXJRQQSA-N	471.473	2.417	30	40	JEEB	
CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1[N+](=O)[O-]	9633228	ISPJAZHAPHEWQT-UHFFFAOYSA-N	492.535	2.085	30	40	JEEB	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(/COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	169747774	HPWMABTYJYZFLK-QKEMMMBMSA-N	462.495	2.096	30	40	JEEB	biogenic,in-vitro
N#Cc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1	23408260	DCMYDGWLTSHCLM-GOSISDBHSA-N	480.384	2.067	30	40	JEEB	
CSc1ncccc1C(=O)OCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	32933375	JKCNALFLDFELJM-UHFFFAOYSA-N	453.480	2.429	30	40	JEEB	
CCOc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)ccc1O	9110411	LHMKCWOSTQEDOD-BHGWPJFGSA-N	452.446	2.161	30	40	JEEB	
CC[C@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	20573040	OCKJTCXSAFANAA-SFHVURJKSA-N	499.574	2.474	30	40	JEEB	
N#Cc1c(N2CCC[C@H](O)C2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C12CC3CC(CC(C3)C1)C2	25479779	KZXIXPOPZHAIFY-MWZQMMEASA-N	473.581	2.485	30	40	JEEB	
N#Cc1ccc(COC(=O)CCn2c(=O)ccc(=O)n2Cc2ccc(C#N)cc2F)c(F)c1	32929413	JWMWXPBATJYOCX-UHFFFAOYSA-N	450.401	2.213	30	40	JEEB	
CCOc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1O	9137201	CQWLDRJFAHEOCB-DEDYPNTBSA-N	450.473	2.166	30	40	JEEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)n1	9591058	JDWHLWQEWGIRMS-MXKYZYEVSA-N	482.971	2.402	30	40	JEEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	32579361	CQFQWUIDSBRXIZ-UHFFFAOYSA-N	473.580	2.442	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	102009508	ZACWGELWUDIVGA-CCMJGWDWSA-N	459.495	2.203	30	40	JEEB	
COC(=O)[C@@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409404947	FKPXSZBUXWWBOV-HTJBVVOSSA-N	492.282	2.439	30	40	JEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC	409409469	VMJLSXNXUSXASY-RUUSSUOPSA-N	457.439	2.075	30	40	JEEB	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1	3664565	GUGVLYBUPYWRFT-LJQANCHMSA-N	498.517	2.196	30	40	JEEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)ccc1OCC#N	9989071	KPGHEZUBGPODCH-JXMROGBWSA-N	487.534	2.351	30	40	JEEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	16741026	IPVLSJAUJHLJEC-XDLCVMBESA-N	453.586	2.389	30	40	JEEB	
COCCn1/c(=N\C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919689	MVJSQDYSPKLLKE-MEFGMAGPSA-N	472.461	2.433	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1OC	8739593	DYHRRBLSHGDLNY-JOCHJYFZSA-N	467.522	2.399	30	40	JEEB	
COc1ccc(OC)c(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9422773	LNHTVJZVQZZTNM-SRYPKMBPSA-N	476.532	2.348	30	40	JEEB	
Cc1ccc(S(=O)(=O)/N=C(\O)NCCCCN/C(O)=N/S(=O)(=O)c2ccc(C)cc2)cc1	8670599	PCQDMGJJWKWHBJ-UHFFFAOYSA-N	482.584	2.168	30	40	JEEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	102484957	CRGVOEJXYIMQQG-SELCWUDQSA-N	472.523	2.422	30	40	JEEB	
COc1ccc(/C=N\[C@@H]2[C@@H](OC)O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H]2OS(C)(=O)=O)cc1	104250826	IQGXVJWECOFTEP-BTVYICCQSA-N	477.535	2.313	30	40	JEEB	
COCCCn1cc(C(=O)c2cc(OC)ccc2OCC(=O)Nc2cc(C)on2)cc(C#N)c1=O	2646597	WKBMJLABMRWBRG-UHFFFAOYSA-N	480.477	2.310	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2	8383625	YYSBNVBAUVNHEH-HXUWFJFHSA-N	456.520	2.430	30	40	JEEB	
O=C(c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(Cc2ccccc2)CC1	20354749	ZSOULJSWCOKVTP-SFTDATJTSA-N	470.620	2.134	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(F)cc1	408958934	XLHCWLOBSAYFNB-JXTZEJCMSA-N	486.500	2.346	30	40	JEEB	
COc1ccc([C@@H](CNC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c2c[nH]c3ccccc23)cc1	9587082	BJVTZZAIZLUFLD-OAQYLSRUSA-N	483.528	2.266	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cccc(C#N)c2)c1	12552366	FEBUAFSFQQMEPE-UHFFFAOYSA-N	478.596	2.226	30	40	JEEB	
CCC(=N/NC(=S)NCCN1CCCCC1)/C(CC)=N/NC(=S)NCCN1CCCCC1	17107967	PKTSZWVEIDJBJO-GAHATOAQSA-N	482.768	2.418	30	40	JEEB	
O=C1c2ccccc2C(=O)N1CCN1C(=O)/C(=N/NS(=O)(=O)c2ccccc2)c2ccccc21	59461535	BAZYYBNUPRSJJD-NJNXFGOHSA-N	474.498	2.012	30	40	JEEB	
C=CCn1c(SCC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)nc2sc(CC)cc2c1=O	3446636	LWJRCFLNDXMSBG-UHFFFAOYSA-N	475.596	2.034	30	40	JEEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1	13164632	LKKXOVHWSFGKOO-KRWDZBQOSA-N	485.484	2.203	30	40	JEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1	13693074	YXPAVCOHUIJPHY-OAQYLSRUSA-N	456.518	2.477	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1OC	102751367	ATEXPXQPPZIGNR-MRJHHRETSA-N	454.527	2.484	30	40	JEEB	
COCc1cc(C)nc(N/N=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c1C#N	409019247	IMMTZSCXIIRHPW-MXAYSNPKSA-N	453.499	2.100	30	40	JEEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(=O)N1CCOCC1	409407183	SONCSLHPEPJABF-CVKIWWORSA-N	493.560	2.192	30	40	JEEB	
N#Cc1c(CCCNC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)nn(-c2ccc(F)cc2)c1N	31779086	GJKLBPOIBZDORV-UHFFFAOYSA-N	482.541	2.269	30	40	JEEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1OC	9403545	ZIHVLBXTEVEXGF-MRJHHRETSA-N	468.506	2.458	30	40	JEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	32634386	WQQQDZTUCCFNRJ-UQXHKDCTSA-N	499.611	2.220	30	40	JEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1F	8914095	HYHFJNKUGWOUIV-JBCNATCCSA-N	489.569	2.449	30	40	JEEB	
COc1ccccc1OC[C@@H](O)C[N+]1([O-])CC[N+]([O-])(CC(=O)Nc2c(C)cccc2C)CC1	65748596	BIUBGFGNJNWYSV-FUNONRDXSA-N	459.543	2.333	30	40	JEEB	in-vitro
C=CCc1ccccc1OC[C@H](O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O	12603174	WEENCBLUPSDACN-JOCHJYFZSA-N	490.560	2.223	30	40	JEEB	
C#CC(C)(C)NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	19945553	SDULGAGFDKFVGB-UHFFFAOYSA-N	461.496	2.335	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1	24147558	NLUBXYKPDAFGGL-HHHXNRCGSA-N	491.544	2.126	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	102009721	LHCKTGMCVTXVKC-CCMJGWDWSA-N	457.479	2.218	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1OC	102751371	ATEXPXQPPZIGNR-JBCNATCCSA-N	454.527	2.484	30	40	JEEB	
NC1=C(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)CN1NC(=O)c1ccc([N+](=O)[O-])cc1	3213612	AIXLFKDUMUHTQZ-UHFFFAOYSA-N	466.435	2.484	30	40	JEEB	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1	14916352	ILCDJYKEMIBWOW-UHFFFAOYSA-N	479.628	2.020	30	40	JEEB	
CC(C)[C@H](N/C=C1\C(=O)Oc2ccccc2C1=O)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	1547138971	IQHJGGLBCFGABZ-IRAIVEQDSA-N	461.518	2.094	30	40	JEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1	102750277	UFZMIUQOUSPVDK-MRJHHRETSA-N	455.486	2.373	30	40	JEEB	
CCc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5955346	CTCYOPSKCJOLSB-VJFDXUIRSA-N	452.532	2.444	30	40	JEEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc(S(N)(=O)=O)cc4)CC3=O)n2)cc1OC	13570777	KLIDNTQRMLBGKR-UHFFFAOYSA-N	472.548	2.191	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	85413325	OQWHSRLPFFNIRU-JOCHJYFZSA-N	480.473	2.055	30	40	JEEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cnn1-c1ccccc1	102931433	IHZLDOXLZVOAPR-ZHHPLPSFSA-N	473.533	2.330	30	40	JEEB	
CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	226816018	PYMYFRCCGAWFTH-HWWROYCZSA-N	467.613	2.239	30	40	JEEB	
CC(=O)Nc1ccc(C2=NN/C(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)cc1	9490919	YFMMSLYMGZHVTQ-UHFFFAOYSA-N	473.580	2.394	30	40	JEEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCNC(=O)CCC(=O)c1cccs1	16046734	XBJIVTNXJXLEIL-UHFFFAOYSA-N	458.452	2.179	30	40	JEEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	20290403	YRONGTHRNXORNW-XMMPIXPASA-N	493.560	2.434	30	40	JEEB	
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	40152805	DHWGHYKILRDMCL-UHFFFAOYSA-N	471.477	2.151	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1	102751865	AACDPTKPIFGPRY-YDJIHCHBSA-N	452.511	2.253	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C)o1	408957531	TXPWQOVACQKZNU-YXRAUMKCSA-N	472.498	2.109	30	40	JEEB	
CCN1CCN(c2c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2C)CC1	2254443	NKVDEUXWGMDXJC-BKAYVGFPSA-N	487.651	2.088	30	40	JEEB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	14236703	LITABEQOGSCCGX-UHFFFAOYSA-N	487.534	2.401	30	40	JEEB	
O=C(Cc1ccc(-n2cnnn2)cc1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	23152833	CRDCWMSCZMGWPQ-UHFFFAOYSA-N	453.528	2.094	30	40	JEEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCCCn1c(=O)c2c(ncn2C)n(C)c1=O	32943390	COWUGIAAUKJNCC-UHFFFAOYSA-N	485.545	2.112	30	40	JEEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1	36408731	KCCAPNXLJMOJGL-UHFFFAOYSA-N	490.607	2.197	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	100936922	UDOBRHAEFPITPI-CJOMHGBRSA-N	466.459	2.442	30	40	JEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	102745206	SYDSLSWKFABTCF-NHFXJNLRSA-N	458.946	2.444	30	40	JEEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl	9665255	HVFAYOHXMCRRRN-UHFFFAOYSA-N	481.889	2.167	30	40	JEEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	102882860	QQNDJIVIIRCNFT-OBVHCKHUSA-N	461.522	2.100	30	40	JEEB	
Cc1cc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)ccc1Br	9130481	SHVWPBFTCFGCCN-VHLXVWNNSA-N	461.359	2.224	30	40	JEEB	
CCOC(=O)/C(=C\c1cc(Cl)c(O)c(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	13129869	PLHKCBPMRYHVJB-ZSOIEALJSA-N	479.894	2.415	30	40	JEEB	
CN1CCN([C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)c2ccc3c(c2)CCN3C)CC1	22734375	PARQSAPXZMQQTL-QHCPKHFHSA-N	481.000	2.247	30	40	JEEB	
C=CCn1c(=O)/c(=C\c2cc(OC)ccc2OC)s/c1=C(\C#N)S(=O)(=O)c1ccc(C)cc1	33369170	CEFXZINGHKNNOT-CCIMDGIISA-N	482.583	2.356	30	40	JEEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)OC	108221884	MKWWEZLURBJOIF-YVLHZVERSA-N	484.461	2.448	30	40	JEEB	
COC(=O)c1ccn(CSc2nncn2/N=C\c2ccc(OC)c(Cn3cccn3)c2)n1	2733791	RGJNDUPOVHVVCT-KSEXSDGBSA-N	452.500	2.147	30	40	JEEB	
COCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3cccc(C)c3nc21	9361207	HPJXUUUUTWAPNZ-LHLOQNFPSA-N	458.434	2.125	30	40	JEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	15665686	PYQLNYVFPOIGHT-IBGZPJMESA-N	494.570	2.088	30	40	JEEB	
N#Cc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	36400915	IKVBNBLHPMNTFD-UHFFFAOYSA-N	469.386	2.327	30	40	JEEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1	9159469	SKJRXMJWOKMBSZ-QFIPXVFZSA-N	491.504	2.461	30	40	JEEB	
COc1ccc(CCn2c(N/N=C/c3ccc(OC)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1	9914349	WQXPWKOWBKGHAF-CVKSISIWSA-N	492.536	2.148	30	40	JEEB	
CC(=O)Nc1cccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1	12650723	OVIXJAGWXNHBKF-HYARGMPZSA-N	461.500	2.410	30	40	JEEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24192981	NYOFXHMHUXLKEI-HHHXNRCGSA-N	491.544	2.126	30	40	JEEB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@H]2[C@H]2/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]21	43761785	UVZZHCYJZWPTAK-KKKORKEBSA-N	475.421	2.387	30	40	JEEB	
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N(C/C(O)=N/C[C@@H]1CCCO1)Cc1ccco1	13150941	UNMYRUFOBQCFEG-INIZCTEOSA-N	469.947	2.376	30	40	JEEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	32504308	NCARBHNKMNGYOT-NGYYIYKWSA-N	476.532	2.182	30	40	JEEB	
C/C(=N/NC(=N)N)[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	104295705	AWLRZHKRHJDGHC-RCPLUNSJSA-N	463.538	2.438	30	40	JEEB	
N#CCCN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)OCCO2	9284764	ZJRRONRBSPJPBW-UHFFFAOYSA-N	462.462	2.117	30	40	JEEB	
NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1	13574660	NXGGKKYRKLFVLB-GFMRDNFCSA-N	464.463	2.461	30	40	JEEB	
C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C#N	14202255	CRAXHDQICFACOT-HNAYVOBHSA-N	485.518	2.053	30	40	JEEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN2CCOCC2)c1	20309504	UZBFQSYGMRMBRP-JOCHJYFZSA-N	468.506	2.320	30	40	JEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	32634385	WQQQDZTUCCFNRJ-MTBKWOTGSA-N	499.611	2.220	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245229204	QGHYIQREJASLEJ-GGBVZLLZSA-N	457.618	2.187	30	40	JEEB	
Cc1ccc(S(N)(=O)=O)c(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)c1	585655872	XSMOFNWNEZASTL-UHFFFAOYSA-N	455.521	2.408	30	40	JEEB	
C[C@@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)Nc1cccc(C#N)c1	8751092	YMYALDSLMKEQLN-NVXWUHKLSA-N	466.519	2.290	30	40	JEEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)CNC(=O)c2ccccc2I)n1	9222453	SGPPBSBIYJEJTP-GFCCVEGCSA-N	483.287	2.206	30	40	JEEB	
C=CCN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	36638593	RQAHFYKLFHNCLG-HTTDXBOPSA-N	479.624	2.405	30	40	JEEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	102509005	NASHGJLBPWQSGU-JBCNATCCSA-N	486.521	2.368	30	40	JEEB	
COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)NCc1ccccc1	105754132	OKHKSEHEGJIMOM-FIXAYNGVSA-N	499.539	2.367	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1[C@@H]1COc2ccccc2O1	3428837	HTULCCGWHUSRNN-SFHVURJKSA-N	487.563	2.355	30	40	JEEB	
COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1OC	19117513	YIMTYSMOAQZJDE-QFIPXVFZSA-N	479.581	2.420	30	40	JEEB	
C=CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1OC	26779357	OQRWNOCXUIZWDE-DEDYPNTBSA-N	451.479	2.362	30	40	JEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C)cc1	102892741	FHOYWTPUMNKMAH-YDJIHCHBSA-N	458.536	2.313	30	40	JEEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533226	DADOOOYPFQVZKE-UBFDMYDMSA-N	499.608	2.131	30	40	JEEB	biogenic
C[C@@H](Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O	409403644	AHQSCIQJVFJXQS-IUYKVNQZSA-N	478.255	2.350	30	40	JEEB	
Cc1ccc(-c2c3c(n([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1	5536891	LRPQGROTWAFGTD-CJBTUOLMSA-N	484.574	2.192	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1OC	102510299	CCCYCHHHIHVGQS-MOBKVPTQSA-N	467.522	2.243	30	40	JEEB	
C[C@H](Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])C(=O)O	409409144	SYOPKIKXRHSUEV-TVXZTZGSSA-N	478.255	2.350	30	40	JEEB	
CCOc1ccc(Br)cc1/C=c1/s/c(=C(/C#N)C(=O)NC)n(-c2ccccc2)c1=O	2418740	BDOHQZJQYHGYCC-GOHMGGAMSA-N	484.375	2.309	30	40	JEEB	
N#CCSc1nc2cc3c(cc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)OCO3	9434340	ZTXKQEBPVDMXDM-UHFFFAOYSA-N	477.546	2.480	30	40	JEEB	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	10453614	WZTNNKNOUSWUEL-SFHVURJKSA-N	462.572	2.038	30	40	JEEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	32504306	NCARBHNKMNGYOT-ZQPHCFLCSA-N	476.532	2.182	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c1C	102882244	JEVWJBCBEYAHDT-QOJBNDRUSA-N	471.510	2.155	30	40	JEEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	4162381	ZXLJWXPMNKGASO-KRWDZBQOSA-N	464.613	2.343	30	40	JEEB	
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	6007069	CDGNAJQMMNFZRS-YNWKUBOOSA-N	462.955	2.261	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C	8983213	HODMGZHUUDXHNW-IBGZPJMESA-N	470.482	2.466	30	40	JEEB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCCCc2n[nH]c(N)c2C#N)cc1	13061970	USHSVCGOCRGXGO-UHFFFAOYSA-N	468.539	2.060	30	40	JEEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C(=O)NC1=S	408901200	BZLWMNHTBCVXNL-KPKJPENVSA-N	483.340	2.212	30	40	JEEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(=O)O)cc1)C1=C(N2)c2ccccc2C1=O	3646422	DXWWYCHXVXOBGX-QGZVFWFLSA-N	459.458	2.436	30	40	JEEB	
O=C(c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(Cc2ccccc2)CC1	20354748	ZSOULJSWCOKVTP-RTWAWAEBSA-N	470.620	2.134	30	40	JEEB	
COc1ccc2[nH]c3c(=O)n(/N=C\c4cc(OC)c(OC(C)=O)c(OC)c4)c(O)nc3c2c1	2417525	LLFNMYPZZOIWAZ-RMORIDSASA-N	452.423	2.417	30	40	JEEB	
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)ccc1OCC(=O)O	8722406	FWXIPMATMBUHSA-LVGSUZFTSA-N	474.470	2.248	30	40	JEEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nc3ccccn23)C(=O)C(=O)N1CCN1CCOCC1	102533279	KQVYSCBXKYJFHF-COUQNMRISA-N	476.533	2.405	30	40	JEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	102745211	SYDSLSWKFABTCF-YDJIHCHBSA-N	458.946	2.444	30	40	JEEB	
COCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9223009	HYYJEYNGVFMZTE-XAYXJRQQSA-N	473.489	2.234	30	40	JEEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCN2CCOCC2)c1	9008693	LULGIUARFHNSQP-AYWGPLOBSA-N	482.533	2.466	30	40	JEEB	
CC(=O)c1ccc(N2CCN(C(=O)c3ccc(/N=C4/N[C@@H]5CS(=O)(=O)C[C@@H]5S4)cc3)CC2)cc1	9529962	OWLSVXSKSFQXET-YADHBBJMSA-N	498.630	2.341	30	40	JEEB	
Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(C)c1	13098174	HSGXWESFMLFPNI-UHFFFAOYSA-N	492.623	2.390	30	40	JEEB	
CCc1c(C)sc(NC(=O)[C@@H]2C[C@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)c1C#N	57730416	QBFTYDYOOGHMHY-SJORKVTESA-N	450.590	2.234	30	40	JEEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)cc1	102806147	FHUNSXWVPIYAEE-YDJIHCHBSA-N	474.535	2.101	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1Cl	102872203	DWTMDQZBNOFRHG-NHFXJNLRSA-N	457.914	2.498	30	40	JEEB	
C[C@@]1(O)C(=O)O[C@H]2C[C@@]1(C)C[C@H]2[C@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C	118936614	FKQUQCYOBZEPTK-SGGXIKSSSA-N	486.605	2.300	30	40	JEEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	8827259	NWAKDMNIVYGMNQ-QFIPXVFZSA-N	461.522	2.338	30	40	JEEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)c1C	8835088	ITDUAQDWWQUAKH-NRFANRHFSA-N	482.537	2.114	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)c1C	8838016	YVMXKOLRQGLCHE-HFEWCJDKSA-N	481.549	2.480	30	40	JEEB	
N#Cc1c(NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)sc2c1CCC2	9847680	QQNPXTKQSHFYFE-UHFFFAOYSA-N	464.594	2.255	30	40	JEEB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N3CCOCC3)ccc21	22734052	AUJNDQCGCJUWIX-JOCHJYFZSA-N	467.957	2.332	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)c(OC)c1	102562727	GRVREKHMZFGVMX-NHFXJNLRSA-N	472.450	2.043	30	40	JEEB	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@]2(OC(c3ccccc3)=CC2=O)[C@]12OC(c1ccccc1)=CC2=O	12417522	OBLAAFXTCWDHCU-USXZWKKNSA-N	460.438	2.337	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	32634175	LQALMGXUOHXORD-MYKXQOSBSA-N	457.549	2.342	30	40	JEEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2csc(-c3ccc(OCC)c(OC)c3)n2)c1=O	32745343	MYXOCGSBQZQPCM-UHFFFAOYSA-N	456.524	2.123	30	40	JEEB	
N#C[C@H](c1ccc(Br)cc1)N1CCN(C(=O)CS[C@@H]2CCS(=O)(=O)C2)CC1	89781103	QFZMIAJUPMELJZ-IAGOWNOFSA-N	472.430	2.078	30	40	JEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1)C1CC1	101317783	XXAXPSHTZXDCRW-BREGNPSQSA-N	462.334	2.303	30	40	JEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102884327	URFSAAOPOWVASP-YDJIHCHBSA-N	456.451	2.424	30	40	JEEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cnn1-c1ccccc1	102925260	KOYQMBJSYIEBOO-AYWGPLOBSA-N	473.533	2.330	30	40	JEEB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@@H]2[C@H]2/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]21	104284400	UVZZHCYJZWPTAK-FEVYPKTHSA-N	475.421	2.387	30	40	JEEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	4038818	CLPXUHFRBAZGOC-NRFANRHFSA-N	461.522	2.257	30	40	JEEB	
Cc1cc(C)nc(/N=C(\N)N2CCN(CC(=O)NCCSc3ccc(Cl)cc3)CC2)n1	20353368	SJWKQCDLSXKHBB-UHFFFAOYSA-N	462.023	2.219	30	40	JEEB	
COc1cccc(/N=C(\O)CN(C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	82055869	UOQPVSMJSRWMHY-QGZVFWFLSA-N	490.582	2.263	30	40	JEEB	
CCNC(=S)N/N=C/c1cc(I)c(O)c(I)c1	409373014	PGTNHIGAFHREEZ-LHHJGKSTSA-N	475.093	2.419	30	40	JEEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	6237750	XYXBCDCYEIMCOW-AFHVAHMMSA-N	477.542	2.377	30	40	JEEB	
C=CCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nc2cc(Cl)ccc2c1=O	12578563	LNHXUOXYQUINIE-UHFFFAOYSA-N	472.958	2.165	30	40	JEEB	
C=CC(C)(C)OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22918138	GKFWGXHHZHSHBZ-FQEVSTJZSA-N	451.567	2.396	30	40	JEEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	100432219	AATCKXYDRPXXOH-SDYYUIKVSA-N	467.541	2.227	30	40	JEEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101310043	KIMYBLBLYCFTIX-GHBPJGPDSA-N	453.586	2.430	30	40	JEEB	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N(C#N)Cc2ccccc2)[C@H]1OS(C)(=O)=O	4887153	ZUQUBSYMNMUBGH-HXJAPYIESA-N	474.535	2.169	30	40	JEEB	
Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c12	12821197	YAUAJJVZZWRRPE-UHFFFAOYSA-N	451.508	2.427	30	40	JEEB	
C=CCNC(=O)CN1CCN(Cn2nc(-c3ccncc3)n(-c3ccc(F)cc3)c2=S)CC1	22924431	MJNCUXFZYMMLFK-UHFFFAOYSA-N	467.574	2.482	30	40	JEEB	
CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	245229187	PYMYFRCCGAWFTH-OTDNTAQQSA-N	467.613	2.239	30	40	JEEB	
CC1(C)OC(=O)C[C@H](O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2[C@H](O)C[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	253388280	ITMCBHIQGZAEPX-JECRUOJMSA-N	488.533	2.090	30	40	JEEB	biogenic,in-vitro
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	10232107	QAJUOPOXDACAMG-GOSISDBHSA-N	450.411	2.305	30	40	JEEB	
COc1c(/C=N\NC(N)=S)c(C[C@@H]2CC(c3ccc(F)cc3)=NO2)c(OC)c2c1OCO2	15085422	FOWSICONJXYFMD-YSYNTMSLSA-N	460.487	2.474	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1	24147562	NLUBXYKPDAFGGL-MHZLTWQESA-N	491.544	2.126	30	40	JEEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	100432216	AATCKXYDRPXXOH-DCYXXNAWSA-N	467.541	2.227	30	40	JEEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N\c1ccc(C(=O)O)cc1	104145019	HFWJPPLSHANJKV-JCMHNJIXSA-N	498.579	2.203	30	40	JEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1	12794650	WLHJZPZGRGMPDI-QGZVFWFLSA-N	461.522	2.240	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1C	102864410	WGRYJWRVHJQWBJ-ZHHPLPSFSA-N	482.533	2.472	30	40	JEEB	
CCN1C(=O)[C@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21	102884707	AWIQLOBTIORRMB-CESHLQFJSA-N	479.533	2.253	30	40	JEEB	
COC(OC)[C@@H]1OC(C)(C)O[C@@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1	5063462	IMSKFQCOQDKJKO-BSDSXHPESA-N	460.545	2.359	30	40	JEEB	
Cc1ccc(NCC(=O)Nc2sc3c(c2C#N)CCC3)cc1S(=O)(=O)N1CCOCC1	9865263	HKWTZSVAULYNDV-UHFFFAOYSA-N	460.581	2.488	30	40	JEEB	
C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)N[C@H]4CCS(=O)(=O)C4)c3)c(=O)c2c1	20736462	WOOXZUPVTBFMMF-KRWDZBQOSA-N	453.520	2.176	30	40	JEEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1	23408262	DCMYDGWLTSHCLM-SFHVURJKSA-N	480.384	2.067	30	40	JEEB	
COc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	9310250	MIBQRMUHZNFFST-WSDLNYQXSA-N	468.345	2.306	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	32507721	BNBVSSUDUMQXDX-YXDNYIMLSA-N	490.003	2.475	30	40	JEEB	
N#CCCN(CCC#N)C(=O)COC(=O)[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O	32922181	LCNSHRKWRGQMHI-MRXNPFEDSA-N	452.389	2.137	30	40	JEEB	
Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	9144913	FSMRZQDBIVFBIZ-HDDDNDSPSA-N	482.928	2.271	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c(OC)c1	13693853	VILZKNOWCJSVAB-NRFANRHFSA-N	453.495	2.009	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32634809	HJEIWVXRHYNIPU-HKKHXYRBSA-N	475.539	2.481	30	40	JEEB	
CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)OC)c(OCC)c1	409373089	QSTUTZSCCUBRMK-QGMBQPNBSA-N	465.313	2.060	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1	102490766	WQKUPPYMONIKPM-HOGKFDNTSA-N	452.507	2.458	30	40	JEEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OCC)c2)C(=O)NC1=S	408902663	PMHVFJNYYLAXFS-MDWZMJQESA-N	452.916	2.493	30	40	JEEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	20436564	CGZAHXCWKCJPSB-AREMUKBSSA-N	477.517	2.185	30	40	JEEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2csc(N(C(C)=O)c3cccc(C)c3)n2)c1=O	22378555	XEPAOBGCCCIJTL-UHFFFAOYSA-N	453.524	2.042	30	40	JEEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc([N+](=O)[O-])cc1	8996206	XTZIBCOYEGJUAT-YDJIHCHBSA-N	453.451	2.349	30	40	JEEB	
COc1ccccc1N1CCN(C(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1	9529961	KERPDBCZXKIVQN-GHTZIAJQSA-N	486.619	2.147	30	40	JEEB	
CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)ccc1OCC(=O)N1CCOCC1	33769267	JQJYMPUEBTUHNH-WGARJPEWSA-N	467.526	2.490	30	40	JEEB	
COc1cc(OC)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310112	CFBWUSVWHYSVBT-LUUKZBILSA-N	476.960	2.214	30	40	JEEB	
COc1ccc(CN(C)C)cc1NC(=O)C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N	515271485	SFIFJPJYROIZMM-UHFFFAOYSA-N	475.553	2.084	30	40	JEEB	
C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2SCC#N)C1=O	9127538	AQBJAZQKBWHDJT-QFIPXVFZSA-N	452.492	2.479	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1OC	102865824	SNKZXFXJFFZFLG-JBCNATCCSA-N	456.495	2.441	30	40	JEEB	
O=C(O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409343626	ICQOCMLXRYEABK-UHFFFAOYSA-N	463.200	2.118	30	40	JEEB	
CCOC(=O)[C@H](C)Oc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409405870	IQFDUPWUOBWZMY-GTZSGAPKSA-N	471.466	2.465	30	40	JEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2	9423149	HCLFMJGZPOMOHH-OGNPXWKVSA-N	474.516	2.102	30	40	JEEB	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1c2ccc(S(N)(=O)=O)cc2C[C@H]1C	12533092	AJBGIPFAYDESLT-CQSZACIVSA-N	459.572	2.050	30	40	JEEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1Cl	59475035	WAJDSSZASJJTMI-SRZZPIQSSA-N	483.316	2.206	30	40	JEEB	
COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc(OC)c1	19117467	XUPNGJIRZPOYHU-XMMPIXPASA-N	479.581	2.420	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O[C@@H](C)C(=O)O	409408248	XBRITZITEDPNEG-UKXMPADASA-N	463.284	2.451	30	40	JEEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)c1	9471393	HPTOUDCQEARVAU-HXUWFJFHSA-N	472.450	2.199	30	40	JEEB	
C[C@@H](OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)C(=O)Nc1cccc(C#N)c1	12179133	AJLZKWFOJOXOLY-OAHLLOKOSA-N	466.519	2.290	30	40	JEEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c([N+](=O)[O-])c1	409295940	POSVGSIUSBVBTJ-UHFFFAOYSA-N	460.244	2.122	30	40	JEEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	2446339	CZBIVLZTROVFJX-UHFFFAOYSA-N	459.553	2.421	30	40	JEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1	8741023	DRUSCAPQMCEMAC-MRJHHRETSA-N	471.579	2.310	30	40	JEEB	
COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)cc1	9634876	QKAIHVAORUCZOA-FMIVXFBMSA-N	485.518	2.139	30	40	JEEB	
COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20358870	REJQQXPLKBQOPF-NRFANRHFSA-N	467.522	2.399	30	40	JEEB	
C#CCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(OC)cc2)sc2c(OC)ccc(OC)c21	101117439	WAOWUDPPAVCNKH-DQRAZIAOSA-N	460.533	2.263	30	40	JEEB	
Cc1cc(=O)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nn1-c1ccccc1Cl	18039177	NHBRXWAZTRHZCY-UHFFFAOYSA-N	497.964	2.213	30	40	JEEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	102926074	DFSFLWGJCXCAOL-GHNGSUTGSA-N	472.523	2.422	30	40	JEEB	
CCOc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	409219766	UQNOAYPKMXJKOI-MFKUBSTISA-N	450.495	2.223	30	40	JEEB	
COc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	32635292	RKJSXUYKYWRADM-XNONZUHUSA-N	469.585	2.211	30	40	JEEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)C[C@@H](C)O1	59489856	RVKBJXOKBDTVHN-DGGOGADQSA-N	473.511	2.185	30	40	JEEB	
CC1(C)OC[C@]23C=CC(=O)[C@]12C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	252505048	IUXAGRKMQRVAMG-FTRWCNCBSA-N	468.502	2.302	30	40	JEEB	biogenic,in-vitro
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)s1	222618223	RRLMKZIFFVVFMR-UHFFFAOYSA-N	453.615	2.313	30	40	JEEB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)s1	32882011	HQUDHFQVIWPPKM-UHFFFAOYSA-N	459.597	2.073	30	40	JEEB	
C[C@H]1CN(C(=O)c2nn(C)c(=O)c3ccccc23)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105083692	ZPVBOQVWMXOVFN-CTAWMCJQSA-N	485.591	2.449	30	40	JEEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1sc2c(c1C#N)CCC2	9217630	NMYCBKINOIGHFA-HNNXBMFYSA-N	461.613	2.352	30	40	JEEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)n1	9591037	JDWHLWQEWGIRMS-LNMOPNHASA-N	482.971	2.402	30	40	JEEB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1cccc(C#N)c1	12749919	YXFIRCJCYXQNDX-MRXNPFEDSA-N	499.545	2.301	30	40	JEEB	
COc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	32634473	KLAUTSAKWOXJID-DRHFFQLASA-N	469.585	2.211	30	40	JEEB	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1=S	6004560	JOCROWQIHNGUKC-BVAFDOMYSA-N	450.516	2.396	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c1C	8817608	GZSSSOHXNRPRAL-NRFANRHFSA-N	485.512	2.468	30	40	JEEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(CC)[C@@H]1CCS(=O)(=O)C1	9112433	CXALZRAJONAYNX-OAHLLOKOSA-N	468.576	2.310	30	40	JEEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I	9291772	SLJHXPSQRHTVEG-LQTLPLJTSA-N	450.323	2.303	30	40	JEEB	
COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	13085108	ATVYXXLCBXRVJG-JOCHJYFZSA-N	463.538	2.427	30	40	JEEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	20290401	YRONGTHRNXORNW-DEOSSOPVSA-N	493.560	2.434	30	40	JEEB	
COc1cc(/C=c2/s/c(=C(/C#N)c3nnc4n3CCCCC4)n(-c3ccccc3)c2=O)ccc1O	33676446	LJODITXVQMGXGH-WSZSTFCWSA-N	485.569	2.482	30	40	JEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc3c(c2)OCO3)c1	85412633	MLUIKJCAQIQDIT-JOCHJYFZSA-N	466.490	2.334	30	40	JEEB	
O=C(c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(Cc2ccccc2)CC1	20617967	JDVKARMBPHDGTN-RTWAWAEBSA-N	470.620	2.134	30	40	JEEB	
O=C1C(=C2N[C@@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]23)C(=O)c2ccccc21	100910787	AJLCTKXPLXJYIC-JKIFEVAISA-N	471.252	2.489	30	40	JEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1)C1CC1	101317777	XXAXPSHTZXDCRW-BLCHQYFCSA-N	462.334	2.303	30	40	JEEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC(=O)OCC)c1ccccc12	9428445	KXZCAOUOMUIART-VWLOTQADSA-N	468.506	2.385	30	40	JEEB	
Cn1cnnc1Sc1ccc(/C=c2/sc(=C(C#N)C#N)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-]	33642397	HMYJDYLTTSHNQU-VXLYETTFSA-N	487.526	2.114	30	40	JEEB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)cc1	35414036	VSHJLVHLXYHSBL-UHFFFAOYSA-N	472.592	2.256	30	40	JEEB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	37246203	RDVGKWGTBCVDOA-RVEDGADZSA-N	464.492	2.042	30	40	JEEB	
C=CCNC(=O)CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])CC1	57303795	ZENHVAIUBOWAFH-UHFFFAOYSA-N	487.582	2.437	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1OC	102710707	DNZMJSFXBMPFPO-MOBKVPTQSA-N	467.522	2.243	30	40	JEEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222859036	KCANDVNLKATIST-GOSISDBHSA-N	461.559	2.307	30	40	JEEB	
CC1(C)OB(c2ccc(CNCc3ccc(B4OC(C)(C)C(C)(C)O4)cn3)nc2)OC1(C)C	601014376	FERZOXVDJNJPQS-UHFFFAOYSA-N	451.185	2.365	30	40	JEEB	
COCCNC(=O)c1c(N)n(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12	2246568	JKTGETRXPKHAJQ-UVHMKAGCSA-N	478.509	2.451	30	40	JEEB	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1	3664566	GUGVLYBUPYWRFT-IBGZPJMESA-N	498.517	2.196	30	40	JEEB	
CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc(C#N)c4)CO[C@H]23)c1	4147728	FZGRAXXUBIJEMT-UWHLTILDSA-N	492.565	2.097	30	40	JEEB	biogenic,in-vitro
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C(=O)O)nnc1[C@@H]1CCS(=O)(=O)C1	9882454	FYBQJMGBUHESFJ-LLVKDONJSA-N	470.960	2.449	30	40	JEEB	
Cc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302095	RLLIDNPWFPWGOG-MYSGOMSKSA-N	453.586	2.117	30	40	JEEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1O[C@H](C)C(=O)O	409403877	JILRFPPLAVKHPD-OWWRBYITSA-N	463.284	2.451	30	40	JEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNCCO)cc1	25179950	NYUFOKXFYRCKFZ-LJQANCHMSA-N	458.898	2.287	30	40	JEEB	
CCOC(=O)C1=C(COC(=O)CO/N=C/c2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccc(C)o1	23014582	ZZLZPYGOFOZIAO-RTMRUCDXSA-N	471.466	2.362	30	40	JEEB	
C=C1C[C@@H]2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C)C(C)(C)C(=O)C[C@@H]3O	31160283	YGLJLBFWQLNDEJ-NJVDBKHASA-N	488.533	2.010	30	40	JEEB	biogenic,in-vitro
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)o2)cc1	32124249	GKMKBWOQAUPCJX-WBVHZDCISA-N	465.535	2.249	30	40	JEEB	biogenic
C=CCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)c1	13563125	GYRVOCHBBXKOBF-UHFFFAOYSA-O	477.522	2.146	30	40	JEEB	
COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc(OC)c1	19117471	XUPNGJIRZPOYHU-DEOSSOPVSA-N	479.581	2.420	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)c(O)c1	20309541	XXBIBSIIMACCTN-JOCHJYFZSA-N	468.506	2.320	30	40	JEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1	24147381	TVPXLSWFRUHQOA-MHZLTWQESA-N	491.544	2.126	30	40	JEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@]12C(=O)N(CC(=O)O)c1ccccc12	27021701	OEOAQCNEAHPQIZ-QHCPKHFHSA-N	470.865	2.150	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	32635205	ATASGAVSRAFSMK-VPOZQFSISA-N	499.611	2.220	30	40	JEEB	
Cc1csc(CC(=O)N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)CC2)n1	35269272	JTAFCIVDLUGUEI-IBGZPJMESA-N	484.626	2.246	30	40	JEEB	
CCOC(=O)[C@H](C(C)=O)[C@H](C(C)=O)c1cc(N)nc(/N=C(\N)Nc2cc(Cl)ccc2OC)n1	35376441	OJFWZXKOFJULDG-QZTJIDSGSA-N	476.921	2.220	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	102009559	VDPWVNNHSANLFE-CCMJGWDWSA-N	459.495	2.203	30	40	JEEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	102880746	BHSPWXDEHSAIIP-PGVNHDJNSA-N	461.522	2.100	30	40	JEEB	
C[C@@H](Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)C(=O)O	409402181	DEKXWZFDVRRCMX-HTJBVVOSSA-N	480.258	2.284	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1	9128462	UNSWGESLGMDPCW-UHFFFAOYSA-N	470.370	2.016	30	40	JEEB	
CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2ccc(NC(C)=O)cc2)N1C	31852868	NLHYKSVARBVTRF-VJXKZDLFSA-N	472.457	2.348	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(F)cc1	408958935	XLHCWLOBSAYFNB-XIABNSLWSA-N	486.500	2.346	30	40	JEEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1OC	2333358	NMPZJSWHXSAINW-GOSISDBHSA-N	461.522	2.450	30	40	JEEB	
C=CCNC(=O)NC(=O)COC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	3431668	KHCZJAMVHXDSCE-UHFFFAOYSA-N	491.529	2.182	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)c1C	8827248	UCWWEEKNYMFOHM-OAQYLSRUSA-N	485.512	2.468	30	40	JEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCN3CCOCC3)C[C@H]1C)C2=O	604406285	ZZMCZOLWLVLWPL-DMZKTXOQSA-N	450.919	2.086	30	40	JEEB	biogenic
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1sc2c(c1C#N)CCC2	3382129	OIGDDLRBTQANPY-UHFFFAOYSA-N	453.568	2.454	30	40	JEEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccsc2c1=O	11271689	PCJVMPBYAKAHCA-LLVKDONJSA-N	450.567	2.411	30	40	JEEB	
CN(CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)S(=O)(=O)c1ccc(Cl)s1	23846719	AOJSIJKRJZCRFN-UHFFFAOYSA-N	452.989	2.238	30	40	JEEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/NS(=O)(=O)c3ccc4ccccc4c3)C(=O)NC2=S)cc1	408760625	BXNZNXBONOAFJH-QMFLXTPQSA-N	466.544	2.476	30	40	JEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	9130726	XHNHUNCHMWZCMM-YOEHRIQHSA-N	461.517	2.300	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)cc1	12891250	GRRFORRAMSZDGT-UHFFFAOYSA-N	499.552	2.404	30	40	JEEB	
COc1c(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	408721583	VFHHXVOXOLIHHM-ZBKNUEDVSA-N	469.349	2.010	30	40	JEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)cc1	15436555	YSYNQJGDQRCNDC-UHFFFAOYSA-N	451.570	2.434	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	32507535	UQJFVOMFEXUUIC-MAVJWVOHSA-N	485.603	2.380	30	40	JEEB	
NC(=S)N/N=C/c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1	408760294	WGASJWRHFJPPPP-CAOOACKPSA-N	459.303	2.292	30	40	JEEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507791	AADRNFYTSCVHHX-PTOKGBLOSA-N	462.524	2.394	30	40	JEEB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1C#N	9985479	JJPGDNACWXSDJE-UHFFFAOYSA-N	459.524	2.384	30	40	JEEB	
N#CCCN(CCC#N)c1ccc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(=O)O)cc1	16942051	USLVVQDIRKDBSF-HKWRFOASSA-N	493.501	2.438	30	40	JEEB	
Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	35877795	CSTDPXBQOOLNCL-GQXJZLPVSA-N	485.817	2.281	30	40	JEEB	
COC(=O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409349925	SAHTVMOVGZFJNR-UHFFFAOYSA-N	477.227	2.207	30	40	JEEB	
C=CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OC	27021370	XCAAESUUMCBWRU-KGENOOAVSA-N	463.515	2.232	30	40	JEEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	102752712	RHLSFPAWZNCNEM-NHFXJNLRSA-N	457.914	2.498	30	40	JEEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1Br	408915469	VSTNREBLIPOYBE-WEVVVXLNSA-N	458.131	2.480	30	40	JEEB	
C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)cc1	2262737	DLOYHOVNBWWKSZ-STZFKDTASA-N	463.515	2.232	30	40	JEEB	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)ON=C1CCCC1	5957558	GIHGPMYOIHAAGA-VQIMIIECSA-N	474.558	2.217	30	40	JEEB	
COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	8818035	XAWNUDRSBBFOIF-JBCNATCCSA-N	486.521	2.449	30	40	JEEB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1ccc(C#N)cc1	12751303	ALSFKVFKBKZHTM-INIZCTEOSA-N	499.545	2.301	30	40	JEEB	
C[C@H]1Cc2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc2N1S(C)(=O)=O	35307336	JCJKRVLHBAJCLA-AWEZNQCLSA-N	476.580	2.120	30	40	JEEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1	8465158	PZYOVKDFKDVGPU-MRJHHRETSA-N	456.495	2.441	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)nnc1-c1occc1C	9441792	QJDSNWLXNLLKEZ-UHFFFAOYSA-N	463.541	2.419	30	40	JEEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	9041794	JXHOCHANXUDULY-HOGKFDNTSA-N	482.533	2.466	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(c3cnn(-c4nc5ccccc5[nH]4)c(=O)c3Cl)CC2)cc1	9056426	UIIMEMOWTZMVLW-UHFFFAOYSA-N	495.952	2.145	30	40	JEEB	
COc1ccc(OC)c(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9422770	LNHTVJZVQZZTNM-YOSLFXLNSA-N	476.532	2.348	30	40	JEEB	
CC[C@@H](C)C(=O)O[C@]12[C@@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@@H](C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C	100070110	LJNNQVFOVQWDMN-QNFKCMMFSA-N	490.593	2.098	30	40	JEEB	biogenic,in-vitro
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C(=O)NC1=S	408903625	UWMCMIIYZNZWIX-BJMVGYQFSA-N	473.732	2.467	30	40	JEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC	409354694	BERGVCMXOBFWKA-LBPRGKRZSA-N	456.411	2.232	30	40	JEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	9130724	XHNHUNCHMWZCMM-PBHICJAKSA-N	461.517	2.300	30	40	JEEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(Cc4cccnc4)c(=O)c32)c2ccccc21	9189960	DFFMAPMLZUBFSE-MHZLTWQESA-N	484.512	2.154	30	40	JEEB	
COC(=O)c1cc2ccccc2c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1O	9851559	UWDWGDYDDQDJNE-YDZHTSKRSA-N	453.476	2.109	30	40	JEEB	
NNC(=S)N/N=C(\C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	104297128	HBURQZBWTNGUJE-GDMIRABGSA-N	497.320	2.183	30	40	JEEB	
C[C@@H]1CCC[C@H](N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)CC2=O)[C@@H]1C	12568551	UAFKYNFIQMSFPQ-QCFAMHMHSA-N	472.611	2.064	30	40	JEEB	
Cc1c(C#N)c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n(C2CCCCC2)c1C	95961516	HDGSUAHCHYHVPA-HXUWFJFHSA-N	461.632	2.225	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)c1C	102932202	ZKSAJAQWEMSEFF-QOJBNDRUSA-N	455.511	2.410	30	40	JEEB	
N#Cc1c(N2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)sc2c1CCCC2	6498679	HQXWOTGBDHTKKO-HOKASXAUSA-N	490.541	2.288	30	40	JEEB	
N#Cc1ccc(CN2CCCN(c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)CC2)cc1	12554424	NTFVAQRIANDVKV-UHFFFAOYSA-N	485.566	2.200	30	40	JEEB	
C#CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1	22761659	SJBLVWIXHVVXSQ-UHFFFAOYSA-N	472.954	2.326	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634146	CKNWDPGOQMMNTC-QURIBOAPSA-N	459.977	2.466	30	40	JEEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)CSc3n[nH]c(N)n3)Nc3nc(C)cc(C)n3)c2c1	18077324	OZOQFFFXPNDBSX-UHFFFAOYSA-N	494.585	2.203	30	40	JEEB	
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318306	VNVHRVMSASWYPK-XNONZUHUSA-N	453.586	2.430	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C	102541055	ZDSAHPPZUNMTES-ZMESVYRVSA-N	470.482	2.310	30	40	JEEB	
COc1ccc(/N=N\c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1	104308866	SLEOZLDFZRWZEA-KCIYKBKWSA-N	460.512	2.103	30	40	JEEB	
CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409346975	MXUUDIRGEMYZBG-LBPRGKRZSA-N	456.411	2.232	30	40	JEEB	
CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)O	8694787	NQZAVUYUGUNDIK-BUVRLJJBSA-N	485.545	2.007	30	40	JEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	9130723	XHNHUNCHMWZCMM-RHSMWYFYSA-N	461.517	2.300	30	40	JEEB	
C=CCn1c(=O)/c(=C\c2ccc(C(=O)OC)cc2)s/c1=C(\C#N)S(=O)(=O)c1ccc(C)cc1	101270124	ZRIOHQCSVCBHLC-LJEWVGBASA-N	480.567	2.125	30	40	JEEB	
N#CCCN(CCC#N)c1ccc(C[C@H]2C(=O)N(c3cccc(S(=O)(=O)O)c3)N=C2C(=O)O)cc1	104107660	BSNQXVUXXFQUET-HXUWFJFHSA-N	495.517	2.213	30	40	JEEB	
COc1cc(NC(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc(OC)c1OC	9530006	SQXKXDMZPAOEAL-CRAIPNDOSA-N	477.564	2.454	30	40	JEEB	
Cc1ccsc1/C=c1/s/c(=C(\C#N)C(=O)N2CCOCC2)n(-c2ccc(Cl)cc2)c1=O	33761198	KQFSDVXLRZHFES-VNNCAOQUSA-N	471.991	2.284	30	40	JEEB	
C#C[C@]1(O[C@@H]2C[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C	1569996524	OWCDNNWWUPQFEC-QQWBYDFMSA-N	472.578	2.073	30	40	JEEB	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@]2(OC(c3ccccc3)=CC2=O)[C@@]12OC(c1ccccc1)=CC2=O	1043964	OBLAAFXTCWDHCU-CEWHCAETSA-N	460.438	2.337	30	40	JEEB	
C=CCOC(=O)c1sc(NC(=O)CN2CCSC[C@H]2C(=O)OCC)c(C(=O)OCC)c1C	97674838	UZWJHHNWFNBYEH-AWEZNQCLSA-N	484.596	2.495	30	40	JEEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCC(=O)O	409066589	LQWHCPIYRMFQTN-LICLKQGHSA-N	481.417	2.462	30	40	JEEB	
Cc1ccc(C(=O)/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	9477842	FSASDWCNCHPCSW-ZHACJKMWSA-N	490.965	2.464	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	32634455	WAOBVTUMYLCWQS-YRUMVWCYSA-N	457.549	2.342	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	72191610	ZBOCUZSWWPMFKT-SFHVURJKSA-N	468.539	2.062	30	40	JEEB	
CCOC(=O)[C@](NC(C)=O)(OC[C@@H]1COC(C(F)(F)F)(C(F)(F)F)O1)C(F)(F)F	98023021	UIVKZHUJLURNNS-APPZFPTMSA-N	451.238	2.197	30	40	JEEB	
C=CCn1c(=O)/c(=C/c2cc(OC)ccc2OC)s/c1=C(\C#N)S(=O)(=O)c1ccc(C)cc1	100418392	CEFXZINGHKNNOT-BRJAGVDHSA-N	482.583	2.356	30	40	JEEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc(I)cc2)C1=O	100530601	GAZUQYLJGWPKQI-XSFVSMFZSA-N	494.274	2.457	30	40	JEEB	
CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1	2959367	VGFIKAGLGYIDNO-IAGOWNOFSA-N	486.015	2.245	30	40	JEEB	aggregator
C[C@@H]1CN(C(=O)Cn2cnc3sccc3c2=O)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	23684138	BRARAFCWADTYLO-KMXQQXAYSA-N	491.620	2.360	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccc(O)c2)cc1	102806192	UYYBSOQRALOSNF-MRJHHRETSA-N	488.562	2.491	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1OC	102873185	GKQKCDBZFAWSIF-HOGKFDNTSA-N	467.522	2.243	30	40	JEEB	
N#Cc1cccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1	9111790	QWRBQMIOLQQSSY-UHFFFAOYSA-N	469.567	2.230	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2	15880040	FSASUQWWNOXEGN-JOCHJYFZSA-N	450.491	2.368	30	40	JEEB	
C=CCN(CC=C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1	67337764	LDVNQLOBOVRRMU-UHFFFAOYSA-N	463.991	2.399	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1C	100446518	XGHRTHYPISCHEA-WENBPLFZSA-N	473.551	2.234	30	40	JEEB	
CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2ccc3c(c2)OCO3)N1C	104302330	HMFFAKDEDRZZJF-QWBFDLMASA-N	459.414	2.119	30	40	JEEB	
O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	9634498	SMAWILXATXYXEM-UHFFFAOYSA-N	471.535	2.207	30	40	JEEB	
CCCn1c(CCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nc2cc(S(N)(=O)=O)ccc21	12520671	PVFHSTTUJNTVFR-UHFFFAOYSA-N	494.621	2.242	30	40	JEEB	
CSc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1[N+](=O)[O-]	16044125	FNCZAVYPHCBEMV-GFCCVEGCSA-N	478.508	2.037	30	40	JEEB	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1=S	6004557	JOCROWQIHNGUKC-VJFDXUIRSA-N	450.516	2.396	30	40	JEEB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1	9615002	ABVJBXTWQUSQOP-SFHVURJKSA-N	451.508	2.134	30	40	JEEB	
CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21	102550140	MVQZQRVXTDJHAS-KEXKVVAXSA-N	478.501	2.437	30	40	JEEB	
C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1OC	9158392	OQRWNOCXUIZWDE-MOSHPQCFSA-N	451.479	2.362	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	100936928	UDOBRHAEFPITPI-ZXKZCITISA-N	466.459	2.442	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	101307703	OJMRUPKIVQYIMP-ZZJCVSNXSA-N	461.359	2.305	30	40	JEEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)c1	102929797	TVRRBOZUBSPVQZ-COUQNMRISA-N	476.533	2.405	30	40	JEEB	
O=[N+]([O-])c1cc(I)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)c1O	1616060	LDGIDXLZLYALTH-FRKPEAEDSA-N	465.200	2.357	30	40	JEEB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON=C1CCCC1	5957548	GIHGPMYOIHAAGA-LPHOPBHVSA-N	474.558	2.217	30	40	JEEB	
N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	9282596	MDSMIUGTNMWMRH-PXCYAORCSA-N	452.539	2.156	30	40	JEEB	
Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1	9612795	JBORSYNMHMASKC-INIZCTEOSA-N	457.508	2.072	30	40	JEEB	
COc1ccc(OC)c(NC(=O)Cc2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1	9860441	NQWXIPDTMVNCLF-MJGOQNOKSA-N	461.565	2.375	30	40	JEEB	
COc1c(OC(C)=O)ccc(/C=N/Nc2nc(=NCc3ccccc3)nc(N(C)C)[nH]2)c1[N+](=O)[O-]	408718415	NFYZBTCQFUWJPH-ZMOGYAJESA-N	480.485	2.260	30	40	JEEB	
COc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)cc1	9193041	OEIAZRKABCUURA-WQVDJDJCSA-N	454.511	2.444	30	40	JEEB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2cn3ccccc3c2C#N)c1	10193526	DMWMHJTZLBWCBS-UHFFFAOYSA-N	468.535	2.255	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c(O)c1	20309569	HHZZNNZJDXPSGX-OAQYLSRUSA-N	456.470	2.450	30	40	JEEB	
N#Cc1c(N2CCOCC2)nc(NCCCN2CCOCC2)c2c1CCN(Cc1ccccc1)C2	20791579	GYEIFYLNUYQPIU-UHFFFAOYSA-N	476.625	2.482	30	40	JEEB	
CCOC(=O)[C@@](NC(C)=O)(OC[C@@H]1COC(C(F)(F)F)(C(F)(F)F)O1)C(F)(F)F	98023018	UIVKZHUJLURNNS-VXNVDRBHSA-N	451.238	2.197	30	40	JEEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccc(S(=O)(=O)NC)cc1	9253878	ZUBGXNIARWIRAC-KGENOOAVSA-N	483.572	2.370	30	40	JEEB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCCc2n[nH]c(N)c2C#N)c1	12531339	YNUOVLFZCJBSRG-HNNXBMFYSA-N	464.551	2.366	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1	20082193	XTYPVLLAGTWEJE-JOCHJYFZSA-N	468.506	2.320	30	40	JEEB	
N=C(O)C1CCN(C/C(O)=N/c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)CC1	82062798	YRKJNENBANMOBY-UHFFFAOYSA-N	479.603	2.143	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)c1C	8827249	UCWWEEKNYMFOHM-NRFANRHFSA-N	485.512	2.468	30	40	JEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H]3C=CS(=O)(=O)C3)C[C@H]1C)C2=O	604404971	NAKOPHOKWPCROL-NLQQUQSOSA-N	453.900	2.064	30	40	JEEB	biogenic
O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2cc(I)cc([N+](=O)[O-])c2O)c1	5810034	OYVGPXQWKHJMEK-VIZOYTHASA-N	492.207	2.126	30	40	JEEB	
O=C(c1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ccc(F)cc2)CC1	9529894	DAQVBYGQHKMYMO-WOJBJXKFSA-N	474.583	2.278	30	40	JEEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N[C@@]1(C)CCS(=O)(=O)C1	24472472	ZSIDKQUWIDDEDB-FQEVSTJZSA-N	450.586	2.137	30	40	JEEB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(CCC#N)c1ccccc1	25355685	CBVWOYLWIDTPCX-UHFFFAOYSA-N	483.521	2.370	30	40	JEEB	
CCN(CC)c1ccc(C=NN2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c34)C2=O)cc1	254486798	PQCUNHFMRAQSOA-UHFFFAOYSA-N	490.560	2.444	30	40	JEEB	
C=CCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1C	9632220	YEGMCFLQRWQTFJ-UHFFFAOYSA-N	463.512	2.482	30	40	JEEB	
O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(O)cc2)c1)N1CCOCC1	12311327	WCDHRCGVSVNCDS-UDWIEESQSA-N	454.961	2.387	30	40	JEEB	
COc1ccc(-c2nnn(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)n2)cc1OC	12567556	TYICRIPNCBBYLI-KRWDZBQOSA-N	465.514	2.465	30	40	JEEB	
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	77302945	VHQHMYZONZIQMP-XYMSELFBSA-N	476.566	2.443	30	40	JEEB	in-vitro
Cc1cn([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	12654378	CSTDPXBQOOLNCL-PGFXLWMQSA-N	485.817	2.281	30	40	JEEB	biogenic
CO[C@H]1C=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)C1	16734785	OOFWQVPRPSNJKI-JBUDQFAYSA-N	480.561	2.449	30	40	JEEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	35877234	IRBCUSYAIJAGSZ-KAWXRDEMSA-N	474.466	2.485	30	40	JEEB	
C#CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(C(=O)OC)ccc21	101094320	ZZQAMVHUDFTILH-YWBAYFEHSA-N	489.600	2.465	30	40	JEEB	
N#Cc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	35351448	AIMPLVNUFHEXQX-UHFFFAOYSA-N	463.357	2.266	30	40	JEEB	
CCOc1cc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)ccc1O	102890194	YVRZAGBVNCZWMH-YDJIHCHBSA-N	472.450	2.130	30	40	JEEB	
COC(C/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O)OC	118920726	XWFDREYZNGAQBP-FSSKVLEISA-N	491.625	2.389	30	40	JEEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC(=O)OCc1ccccc1)c1ccccc12	9345987	RVIAUAMCMFAWDA-MHZLTWQESA-N	488.496	2.395	30	40	JEEB	
O=C(O)C1CCN(S(=O)(=O)c2ccc(N/N=C/c3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])c2)CC1	8762088	HAPGIASVKDQJKV-UDWIEESQSA-N	477.455	2.434	30	40	JEEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(Br)c2)C(=O)NC1=S	9260187	UYZXHJIEYHIHJH-XYOKQWHBSA-N	453.314	2.204	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639536	STLZVSZYZVJPQV-QURIBOAPSA-N	459.977	2.466	30	40	JEEB	
CC(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)[C@H](OC(C)=O)[C@@]3(C[C@@H]3C)C2=O)[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]12	68601867	IZIGZTQOSIRGIE-XRMJGYTHSA-N	490.549	2.073	30	40	JEEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I	9293199	SLJHXPSQRHTVEG-VVMFYBRISA-N	450.323	2.303	30	40	JEEB	
Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)CC2=O)cc1	21331219	LEZXMMAQNCLBON-KRWDZBQOSA-N	498.561	2.000	30	40	JEEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1	95948505	OBOXMQFWNKIANC-IBGZPJMESA-N	495.561	2.149	30	40	JEEB	
O=C1C(=C2N[C@@H](C(=O)O)[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)C(=O)c2ccccc21	100910781	CJBHUVMMBVNRBZ-JKIFEVAISA-N	470.359	2.201	30	40	JEEB	
CSc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C)CC3)n(-c3cccc(C)c3)c2=O)cc1	103369353	GEQNQFZYESZNGM-RGSHQYCDSA-N	490.654	2.206	30	40	JEEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)n1	9591053	JDWHLWQEWGIRMS-CSDYLXSXSA-N	482.971	2.402	30	40	JEEB	
C=CCn1c(Sc2nc(N3CCOCC3)nc(N3CCOCC3)n2)nnc1-c1cccs1	32603918	BXXBLCQECRLXGL-UHFFFAOYSA-N	472.600	2.202	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245229206	QGHYIQREJASLEJ-OVOQCZLASA-N	457.618	2.187	30	40	JEEB	
O=C1NC(=O)C(=NNc2c(Br)cc(Br)cc2Br)C(=O)N1	1434038	XZGBAXCWNSNVFO-UHFFFAOYSA-N	468.887	2.108	30	40	JEEB	
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)c1C	8824849	ZPRWRHSYIZGOSR-UHFFFAOYSA-N	460.512	2.100	30	40	JEEB	
CCCn1c(CCC(=O)n2ncc(C#N)c2N)nc2cc(S(=O)(=O)N3CCCC3)ccc21	48333107	DQYFRVODKVIUBY-UHFFFAOYSA-N	455.544	2.154	30	40	JEEB	
C=C(C)CN(CC)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)OC)ccc1Br	18341604	LVEGDUOBHLGASE-UHFFFAOYSA-N	463.350	2.212	30	40	JEEB	
C=CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(S(N)(=O)=O)ccc21	100874630	MVIYEFHYSJCHHA-XDOYNYLZSA-N	463.537	2.303	30	40	JEEB	
CCN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101315090	PYMYFRCCGAWFTH-JPISXPCFSA-N	467.613	2.239	30	40	JEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102516095	DWOSYGHWAAFVEI-IAMBOQNYSA-N	491.504	2.305	30	40	JEEB	
CCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1	9057770	TXBRNARDBRBXFY-UHFFFAOYSA-N	469.519	2.030	30	40	JEEB	
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N(C/C(O)=N/C[C@H]1CCCO1)Cc1ccco1	13150942	UNMYRUFOBQCFEG-MRXNPFEDSA-N	469.947	2.376	30	40	JEEB	
O=S(=O)(N1CCOCC1)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I	68591368	HZQVFGPHOCPYDK-UHFFFAOYSA-N	493.110	2.471	30	40	JEEB	
O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	101374950	ZCZUJKCIHMZLLF-OALUTQOASA-N	474.583	2.441	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C	102502083	UVSFJXXWEWRHOR-OBVHCKHUSA-N	485.537	2.419	30	40	JEEB	
CCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21	102550147	MVQZQRVXTDJHAS-CESHLQFJSA-N	478.501	2.437	30	40	JEEB	
C=C(C)[C@]1(C(=O)OCC(Cl)(Cl)Cl)NC(=O)C(NC(=O)COc2ccccc2)=CO1	5496376	FTYDNGJZIHOHJK-SFHVURJKSA-N	463.701	2.355	30	40	JEEB	
COC(=O)c1ccc(COc2ccc(/C=N/NC(=S)NCCN3CCOCC3)cc2OC)cc1	25228288	VGZHXLRMIIEZJB-WGOQTCKBSA-N	486.594	2.191	30	40	JEEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	35877233	IRBCUSYAIJAGSZ-AJPKGMEUSA-N	474.466	2.485	30	40	JEEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@H]2[C@@H]2CSC(=S=O)S2)cc1	4933633	DTXXISPQLZREMC-AHDPXTMNSA-N	464.608	2.094	30	40	JEEB	
O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	12528877	XEJGAINOEJTVCH-UHFFFAOYSA-N	473.507	2.462	30	40	JEEB	
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	58165921	JCPPOWPCTJLNQM-UHFFFAOYSA-N	462.531	2.143	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1OC	102710709	DNZMJSFXBMPFPO-HOGKFDNTSA-N	467.522	2.243	30	40	JEEB	
CC1(C)OC(=O)C[C@H](O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2[C@H](O)C[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	253388282	ITMCBHIQGZAEPX-XYIIXQJNSA-N	488.533	2.090	30	40	JEEB	biogenic,in-vitro
N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	3459090	NGXSRXDFEHCFRZ-UHFFFAOYSA-N	453.442	2.489	30	40	JEEB	
N#CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc2c(c1)OCO2	8895524	LNSUHRIKOLWMKJ-UHFFFAOYSA-N	499.574	2.359	30	40	JEEB	
COc1cc(OC)cc([C@@H](NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c2nccn2C)c1	24023023	XSVJKEUNTTYFEK-OAQYLSRUSA-N	483.550	2.149	30	40	JEEB	
N#Cc1ccc(C(=O)OCC(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1	97994103	SBBCNHPGEBVKJO-VXLYETTFSA-N	479.470	2.296	30	40	JEEB	
COC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409355036	BTKLRZUHZQJKGJ-UHFFFAOYSA-N	479.230	2.141	30	40	JEEB	
COC(C/N=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O)OC	17056301	XWFDREYZNGAQBP-UDBJYCQLSA-N	491.625	2.389	30	40	JEEB	
Cc1cc(C)n2nc(SCC(=O)N3CCN(c4oc(-c5ccco5)nc4C#N)CC3)nc2n1	30532505	YPRWWFJFYCGYLP-UHFFFAOYSA-N	464.511	2.302	30	40	JEEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1	102897239	BNBQXUAONRDKEX-NHFXJNLRSA-N	456.451	2.424	30	40	JEEB	
CC(C)N1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c2ccccc21	9403582	JWAQUFBLUODGDN-ATJXCDBQSA-N	473.511	2.187	30	40	JEEB	
O=C(O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nc(OC(F)F)cc(OC(F)F)n1	31333264	GPGLBXMQFQQXDV-UHFFFAOYSA-N	454.314	2.092	30	40	JEEB	in-vitro
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	32507351	LZBRSRBGQBKBTB-CCPSXUOJSA-N	471.576	2.338	30	40	JEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639603	HFHXNNVDMQRZDJ-DDGKQPTKSA-N	450.323	2.303	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)CC1	36386274	JYCOYSRIICSTPG-UHFFFAOYSA-N	495.605	2.176	30	40	JEEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(O)c1	102929141	BIMKDNDBUOUUQR-YDJIHCHBSA-N	474.535	2.101	30	40	JEEB	
N#Cc1c(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)n[nH]c1N	9915539	XMYVEZGNAUBRGK-UHFFFAOYSA-N	496.549	2.188	30	40	JEEB	
N#CCCCCC12[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON1O[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12	104302539	UPTACKWVJNZJIM-XRXFAXGQSA-N	486.484	2.118	30	40	JEEB	
N#CCn1c(COC(=O)CCNS(=O)(=O)c2ccc(F)c(Cl)c2)nc2ccccc2c1=O	3418110	HAHVTKMMAKTREC-UHFFFAOYSA-N	478.889	2.124	30	40	JEEB	
COc1ccc(-c2csc(C3=C(N)N(CCc4ccc(S(N)(=O)=O)cc4)CC3=O)n2)cc1	101478661	PLAJQUNZSOYSRG-UHFFFAOYSA-N	470.576	2.221	30	40	JEEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	409125614	ACHTXJCHDXRGAK-LICLKQGHSA-N	495.351	2.365	30	40	JEEB	
CCCCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213	3624849	YHAUGIDVXYGLMW-AHKZPQOWSA-N	495.528	2.172	30	40	JEEB	
CN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	4641597	IKMWRPOOJZVSQT-RUZDIDTESA-N	481.936	2.381	30	40	JEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	9042970	UENRQPJPFGEBAB-JOCHJYFZSA-N	480.517	2.392	30	40	JEEB	
N#Cc1ccnc(N2CCN(C(=O)c3ccc(S(=O)(=O)NCCc4cccs4)cc3)CC2)c1	24759306	YPOMIBBTEUHMKE-UHFFFAOYSA-N	481.603	2.498	30	40	JEEB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(c3ncccc3C#N)CC1)cn2CCC(=O)O	36353674	RIRGFZSGVYPXFD-JOCHJYFZSA-N	463.494	2.339	30	40	JEEB	
COc1cc(/C=N/NC(N)=S)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	408762986	CZJHSUCLRVREAB-QGMBQPNBSA-N	489.329	2.301	30	40	JEEB	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1	3664055	HSPJGWSYRPDFNJ-HXUWFJFHSA-N	483.546	2.297	30	40	JEEB	
Cc1ccc(-c2c3c(n([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1	5536883	LRPQGROTWAFGTD-GWASBTCASA-N	484.574	2.192	30	40	JEEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@]34C(=O)N(C)c3ccccc34)ccc2O1	24147534	CBOPKVNDMSHUPQ-WZQKQDCOSA-N	461.518	2.281	30	40	JEEB	
CC1(C)C(=O)CC[C@]2(C)C3=C([C@H](O)C[C@H]12)[C@]1(C)[C@H](O)C[C@H]([C@]2(CO)CCC(=O)O2)[C@@]1(C)CC3=O	1549184567	ZWSSUJUKSFQJAP-BCEXVMRZSA-N	474.594	2.494	30	40	JEEB	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)C(=O)Nc1ccc(C#N)cc1	10689103	LZBAUQMBDZZFJS-BEFAXECRSA-N	457.508	2.200	30	40	JEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)c1	16204386	XOCXJBLCPQHISP-UHFFFAOYSA-N	478.368	2.380	30	40	JEEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1	25162066	GNTZUQSFUVRMCA-UHFFFAOYSA-N	495.540	2.020	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCC2(N3CCCCC3)CCCCC2)CC1	36384689	YVLASRNZWYQZHE-UHFFFAOYSA-N	487.670	2.170	30	40	JEEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c2ccccc21	2448069	QVMAUBXCWAUPCL-ZZEZOPTASA-N	476.514	2.294	30	40	JEEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(CC)[C@H]1CCS(=O)(=O)C1	9112434	CXALZRAJONAYNX-HNNXBMFYSA-N	468.576	2.310	30	40	JEEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1OC	9403543	ZIHVLBXTEVEXGF-JBCNATCCSA-N	468.506	2.458	30	40	JEEB	
C#CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1	72272299	NHJQQOOLZUVOSG-HXUWFJFHSA-N	456.543	2.225	30	40	JEEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3cccc(OC)c3)C2=O)nnc1-c1ccco1	89917243	ZMFXOBMJFQJAFY-QFIPXVFZSA-N	482.522	2.323	30	40	JEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(O)c(OC)c2)cc1	102611106	BPILFNQIHWILQK-MRJHHRETSA-N	457.479	2.230	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	102694631	HUUWHALUTPIIJL-JUZCTFJNSA-N	455.488	2.082	30	40	JEEB	
O=C(Cc1ccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ccc(F)cc2)CC1	9860568	SPHFNAWFJDPPGA-LEWJYISDSA-N	488.610	2.207	30	40	JEEB	
Cc1nc(C)c(C#N)c(SCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)n1	23139441	BPPYRBFJDHUBOM-UHFFFAOYSA-N	452.584	2.457	30	40	JEEB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3ncccc3C#N)CC1)cn2CCC(=O)O	36353673	RIRGFZSGVYPXFD-QFIPXVFZSA-N	463.494	2.339	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1OC	102873184	GKQKCDBZFAWSIF-MOBKVPTQSA-N	467.522	2.243	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCCCO3)CC1	12686278	FPNOJGVGQLIBJD-VQHVLOKHSA-N	453.520	2.266	30	40	JEEB	
N#C[C@@H](C(=O)NCCNC(=O)[C@@H](C#N)C(=S)Nc1ccccc1)C(=S)Nc1ccccc1	18068632	NYEUCDVTOMVMAH-HDICACEKSA-N	464.576	2.377	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	32504767	IAFQEYXDIVJJDI-BEDPTPRDSA-N	453.586	2.198	30	40	JEEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1	2643237	SPIGVVRAJPCUNE-NRFANRHFSA-N	464.551	2.379	30	40	JEEB	
Cc1nc(C2CC2)nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C#N	32770773	GEWDDWHLRQFSIN-UHFFFAOYSA-N	473.580	2.286	30	40	JEEB	
COc1ccc(CCN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302687	XQWNMAVUZPDZGB-LPDJZZSPSA-N	460.577	2.414	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102744670	GQXQMKBRWZWCLS-JBCNATCCSA-N	454.527	2.179	30	40	JEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1	102876490	CGWYFSHDEGGABQ-ASBZNUFUSA-N	452.536	2.458	30	40	JEEB	
CC(C)[C@](C)(O)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	253530004	YXPVYQIMXPYFSF-POHVBIBGSA-N	494.669	2.100	30	40	JEEB	biogenic,in-vitro
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2C2CC2)CC1	12769965	IXUFSPGUISTXFV-HSZRJFAPSA-N	470.620	2.462	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)CC1	32781583	UAMLLCZLCXJBDK-QHCPKHFHSA-N	482.606	2.149	30	40	JEEB	
COc1ccc(/C=N/[C@@H]2[C@@H](OC)O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H]2OS(C)(=O)=O)cc1	6507204	IQGXVJWECOFTEP-OSANLVPCSA-N	477.535	2.313	30	40	JEEB	
C=CCn1c(S[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1	12630972	RPTFBEIBAHSPLC-HIFRSBDPSA-N	484.625	2.101	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2C1=O	8883046	OXUWHRHUWTUGLD-UHFFFAOYSA-N	497.529	2.049	30	40	JEEB	
O=C(Cc1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ccc(F)cc2)CC1	9860565	SPHFNAWFJDPPGA-RTWAWAEBSA-N	488.610	2.207	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)CC1	13011067	DUJAWZUILNMCBH-UHFFFAOYSA-N	492.483	2.337	30	40	JEEB	
CN1CCN(C(=O)/C(C#N)=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)CC1	13134513	FPGCKHSQTJQFHC-LYBHJNIJSA-N	460.947	2.206	30	40	JEEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20219564	GNFDKFVWDQTNCN-QFIPXVFZSA-N	467.522	2.399	30	40	JEEB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)/N=C3/CCCN3)c1)C2=O	12675737	FJCLIRKNWYYDHS-CMJOXMDJSA-N	489.598	2.233	30	40	JEEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	32634526	KZMVKQHUGOAEQH-HLOYVEQYSA-N	490.003	2.475	30	40	JEEB	
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3cccc(Cl)c3)c(=O)n2-c2ccc(F)cc2)CC1	97993603	BPTCPRQORCHWCR-HQTVGPENSA-N	496.995	2.359	30	40	JEEB	
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318300	VNVHRVMSASWYPK-PKNAGCDMSA-N	453.586	2.430	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)c(C)c1	102881543	GIFXDXOSAMKOAT-HOGKFDNTSA-N	452.507	2.463	30	40	JEEB	
COC(=O)CN1C(=O)[C@](O)(C(F)(F)F)c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21	2052692	ZWKWVMXPEMBEBR-NSHDSACASA-N	455.229	2.268	30	40	JEEB	
COc1cc(NC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc(OC)c1OC	9530007	SQXKXDMZPAOEAL-MAUKXSAKSA-N	477.564	2.454	30	40	JEEB	
CN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	20358469	LFDAAAVCNXAXDA-HHHXNRCGSA-N	487.512	2.474	30	40	JEEB	
COC(=O)c1ccccc1-n1ncc(N2CCN(c3cc(C#N)ccn3)CC2)c(Cl)c1=O	24202556	KGSRHKIYAOVZMC-UHFFFAOYSA-N	450.886	2.266	30	40	JEEB	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC(/C(O)=N/S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	40150546	VJQOZJZTKKMGME-ZDUSSCGKSA-N	499.489	2.303	30	40	JEEB	
Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2ccc(I)cc2)c(O)c2ccccc21	100353766	LZFOLNCQAPEUIQ-UHFFFAOYSA-N	487.257	2.151	30	40	JEEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(OC)c1	102884808	XISMQIFVDIUECZ-JBCNATCCSA-N	488.562	2.404	30	40	JEEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)NC[C@H]4CCCO4)CC3)nc(-c3ccco3)c2CO1	20646534	SCNLKYXXMYABIT-QGZVFWFLSA-N	493.564	2.008	30	40	JEEB	
C=CCn1c(SCc2cc3c(cc2Br)OCO3)nc2c1c(=O)n(C)c(=O)n2C	9410818	WKYSUYCFIUAXMR-UHFFFAOYSA-N	465.329	2.403	30	40	JEEB	
CCCn1c(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28555907	AMDXYTLAROCOOH-UHFFFAOYSA-N	459.506	2.412	30	40	JEEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)N1CCOCC1	32579266	QYHITAWNAIZPNK-UHFFFAOYSA-N	480.388	2.108	30	40	JEEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	5202041	GXJISIOPLWMKPJ-PCEJQYDGSA-N	478.519	2.486	30	40	JEEB	
C=CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1-c1ccoc1C	9126232	VXVDHBQFFRHMSK-UHFFFAOYSA-N	492.561	2.498	30	40	JEEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)o1	9328511	DPNGPUSRVSFSSW-MRJHHRETSA-N	454.479	2.113	30	40	JEEB	
CCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21	9356805	DUDFWMMQNSNBQB-KEXKVVAXSA-N	479.533	2.253	30	40	JEEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)CSc3nnnn3C)Nc3nc(C)cc(C)n3)c2c1	18063607	KVWAKLCRTDSSFA-UHFFFAOYSA-N	494.585	2.026	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	9347815	OJMRUPKIVQYIMP-BFESSNOMSA-N	461.359	2.305	30	40	JEEB	
COc1cc(NC(=O)c2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc(OC)c1OC	9530004	SQXKXDMZPAOEAL-QAPCUYQASA-N	477.564	2.454	30	40	JEEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C)c1ccccc1	13764458	OXTIBSLMMUAGAS-NLTKLDOMSA-N	462.510	2.008	30	40	JEEB	
CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	248274625	RNGLREVZONTJLS-OQEHDIDLSA-N	460.520	2.447	30	40	JEEB	in-vitro
NC(=S)N/N=C1\C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C(=O)Nc1ccc(Cl)cc1	8655330	WWZIQDJTASLMPS-HLHDEOROSA-N	450.307	2.311	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1	9376051	OIVGBSYDOVPVEJ-UHFFFAOYSA-N	481.361	2.128	30	40	JEEB	
C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(OCC(=O)N2CCCC2)cc1	12642258	NMOOVMQTYXWLDZ-HYARGMPZSA-N	461.500	2.080	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)cc1	102933475	IWBRXMLOQKAASF-ZHHPLPSFSA-N	482.533	2.466	30	40	JEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCc3nc(C)no3)C(=O)C[C@H]1C)C2=O	1547138601	CVSFOBMRIQXYSW-CNHYXYTMSA-N	461.858	2.214	30	40	JEEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N[C@H]1CCS(=O)(=O)C1	8671006	LSHKVDOLVPXLKO-INIZCTEOSA-N	450.586	2.001	30	40	JEEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCN2CCOCC2)c1	9008692	LULGIUARFHNSQP-ZHHPLPSFSA-N	482.533	2.466	30	40	JEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1	40024607	PEDXIYSBQIWGPG-FQEVSTJZSA-N	472.494	2.116	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(O)c1	20309516	NVFWDWTVBQUANE-OAQYLSRUSA-N	456.470	2.450	30	40	JEEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NC(=S)NCCN3CCOCC3)c2C)cc1	20786472	AGOKWKDFIBEMIA-PCLIKHOPSA-N	457.600	2.401	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	32504082	FRNVVWRKMJVYBY-YRUMVWCYSA-N	474.004	2.462	30	40	JEEB	
C=CCn1c(=O)c2ccc(C(=O)N[C@H](C)CC)cc2n2c(=O)n(CC(=O)Nc3ccccc3F)nc12	38486843	SRZBLSQSPFYRIW-OAHLLOKOSA-N	492.511	2.303	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	102534008	CRWLCJPKWAAHHN-MRJHHRETSA-N	467.478	2.357	30	40	JEEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1	9133952	DCZYNIODNOFXNH-VAYKLRKYSA-N	460.533	2.335	30	40	JEEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(C(=O)OCC)CC3)nc3ccccn3c2=O)SC1=S	8768290	GCORCNQLMOAJKS-PEZBUJJGSA-N	485.591	2.360	30	40	JEEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9334388	PZYOVKDFKDVGPU-JBCNATCCSA-N	456.495	2.441	30	40	JEEB	
C=CCN1C(=O)NC(=O)/C(=C/c2c(CCN(C)C(=O)c3ccccc3)cc3c(c2OC)OCO3)C1=O	12660553	OPWCHZIQXUKNMP-RGEXLXHISA-N	491.500	2.386	30	40	JEEB	biogenic
CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	13408046	LJNCRMQIEZEHFK-NKPGLDSYSA-N	491.356	2.373	30	40	JEEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102706905	GHYXCKVXLRSMTF-MOBKVPTQSA-N	498.532	2.467	30	40	JEEB	
C=CCn1c(SCC(=O)N2CCN(c3ncccn3)CC2)nnc1[C@H]1COc2ccccc2O1	13120902	RTNLHUPKYNALQJ-LJQANCHMSA-N	479.566	2.208	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1	20082196	XTYPVLLAGTWEJE-QFIPXVFZSA-N	468.506	2.320	30	40	JEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	35336495	OLWSEYDFANRZQA-HNNXBMFYSA-N	496.636	2.258	30	40	JEEB	
COc1ccc(OC)c([C@@H](C)NC(=O)CO/N=C(\N)c2ccc(-n3nc(C)cc3C)nc2)c1	58441606	UYBWWLPJBFITOT-MRXNPFEDSA-N	452.515	2.416	30	40	JEEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)cc1	102544779	LYKLBSCJPWDGRO-MRJHHRETSA-N	488.562	2.404	30	40	JEEB	
CC(C)N1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c2ccccc21	409218539	FSEIBZOCTSXNKJ-ZTKZIYFRSA-N	458.526	2.445	30	40	JEEB	
C=CCc1ccccc1OC[C@@H](O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O	12603178	WEENCBLUPSDACN-QFIPXVFZSA-N	490.560	2.223	30	40	JEEB	
O=C1CCCC(=O)C1/C=N/OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	100328506	LNTYJINMDHUCGQ-KIBLKLHPSA-N	460.840	2.343	30	40	JEEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@H](C)C(=O)O)ccc2C1=O	8790435	WUVMMFOSIFRARJ-JPTRRLIOSA-N	457.435	2.297	30	40	JEEB	biogenic
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	9266282	UDOBRHAEFPITPI-CQIAGOGUSA-N	466.459	2.442	30	40	JEEB	
CCc1nnc(N/N=C/c2cc(Br)cc(I)c2O)n1N	16162587	MRMQWNKLEMLOJW-PJQLUOCWSA-N	451.066	2.073	30	40	JEEB	
CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	25693288	GXJISIOPLWMKPJ-WQANTMLLSA-N	478.519	2.486	30	40	JEEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	32504302	NCARBHNKMNGYOT-ALQZDLGESA-N	476.532	2.182	30	40	JEEB	
Cc1ccc(CN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302100	RLLIDNPWFPWGOG-XNONZUHUSA-N	453.586	2.117	30	40	JEEB	
COc1nc(N/N=C/c2cc(Br)cc(Br)c2O)nc(N2CCOCC2)n1	408718486	QVQSUDXJQKISNH-QGMBQPNBSA-N	488.140	2.393	30	40	JEEB	
N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	13777300	OMSNXGJALVGJLO-XNNCRMEQSA-N	452.539	2.156	30	40	JEEB	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1	23187705	NMSUSOYTURDFEG-UHFFFAOYSA-N	498.026	2.439	30	40	JEEB	
COc1ccc(/C=N\N(Cc2ccccc2F)c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	31902268	OQEILQJMLLTLCL-MXAYSNPKSA-N	450.474	2.159	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1	102432015	WBQZIPOYIAATRJ-HOGKFDNTSA-N	482.533	2.466	30	40	JEEB	
COc1cc(/C=N\N=c2[nH]c3nonc3[nH]c2=NNc2ccc(C)cc2)cc(OC)c1OC	408721699	XGGIWMDEJWQUKG-JJFYIABZSA-N	450.459	2.076	30	40	JEEB	
O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	104845705	LZGNIXNFONWPDR-BDAKNGLRSA-N	494.288	2.334	30	40	JEEB	
Cc1cc(=O)c(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)nn1-c1ccccc1F	13128780	QFQKDTKNPVEPSN-UHFFFAOYSA-N	469.498	2.403	30	40	JEEB	
C=C1C[C@@H]2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C)C(C)(C)C(=O)C[C@H]3O	35270839	YGLJLBFWQLNDEJ-NSFIZWKGSA-N	488.533	2.010	30	40	JEEB	biogenic,in-vitro
C#CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(S(N)(=O)=O)ccc21	100875542	YUGVOWVYJCVENT-JZJYNLBNSA-N	450.339	2.487	30	40	JEEB	
CSc1nc2nc(C)c(CC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c(C)n2n1	14128917	RJMKRAJTWYCBKN-UHFFFAOYSA-N	473.584	2.115	30	40	JEEB	
N#Cc1cccnc1N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1	31818496	YBDKLRUFOKMESL-JOCHJYFZSA-N	476.493	2.186	30	40	JEEB	
COC(=O)[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccc(C)cc1	16958976	ICILFGNGVHEIRZ-VQIMIIECSA-N	453.538	2.014	30	40	JEEB	
COc1cc(OC)c([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	102877084	JPBZBIXLYVNMLE-JBCNATCCSA-N	455.511	2.481	30	40	JEEB	
N#Cc1cccc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)c1	9721689	KUQKRPSCMZIJFF-UHFFFAOYSA-N	499.549	2.342	30	40	JEEB	
C[C@H](OC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)C(=O)Nc1ccc(C#N)cc1	10689110	LZBAUQMBDZZFJS-HNAYVOBHSA-N	457.508	2.200	30	40	JEEB	
COC(=O)c1ccc(C(=O)OCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1	32933368	ZWNNAUHJVIECNJ-UHFFFAOYSA-N	464.434	2.098	30	40	JEEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704623	QPEFBJAJGNHDHZ-HNNXBMFYSA-N	459.524	2.167	30	40	JEEB	
Ic1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)o1	408726257	KNOCJFVAIYWYGE-XDHOZWIPSA-N	483.314	2.342	30	40	JEEB	
CCOC(=O)COc1c(I)cc(/C=N\N2C(=O)CSC2=S)cc1OC	409326345	APPOEWCJTIFUJZ-FMQZQXMHSA-N	494.332	2.436	30	40	JEEB	
N#Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1	9637550	SJPKQNNRLDWFLG-UHFFFAOYSA-N	469.567	2.230	30	40	JEEB	
C=C1[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1C(=O)N1CCN(Cc2ccccc2)CC1	15905919	JDZWDNVRRQJKBZ-WMPKNSHKSA-N	458.606	2.477	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCCC3=O)cc2)CC1	23557850	DYVFXGCKJQWVPV-UHFFFAOYSA-N	452.536	2.222	30	40	JEEB	
COC(=O)[C@]1(N2CCOCC2)/C(=C(/O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1	8816806	OBSCKFPKXBTPHG-AWXSUDRSSA-N	456.882	2.427	30	40	JEEB	
N#CCCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc2c(c1)OCCO2	13145498	YDFYBABRMPRKGT-UHFFFAOYSA-N	474.473	2.218	30	40	JEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1	34879007	SVSNCYNHQLZKAC-HXUWFJFHSA-N	490.607	2.339	30	40	JEEB	
CCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	72400215	MKWRBOCGIQFSER-CUUWFGFTSA-N	459.536	2.020	30	40	JEEB	
Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1C	8452545	QVVWRKPNVWEIEZ-XDHOZWIPSA-N	486.575	2.403	30	40	JEEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)NC[C@@H]4CCCO4)CC3)nc(-c3ccco3)c2CO1	20646530	SCNLKYXXMYABIT-KRWDZBQOSA-N	493.564	2.008	30	40	JEEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(N)=O	409293861	MDGLMFOLUWGPLL-UHFFFAOYSA-N	458.316	2.280	30	40	JEEB	
C=CCOc1ccc(CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1	4164497	FAMIJKFDQWZMOK-UHFFFAOYSA-N	471.602	2.461	30	40	JEEB	
N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCC(Cc4ccccc4)CC3)[C@H]2O)c1	12483518	BXTVZBSJMZAZID-UUFXTFJOSA-N	462.550	2.488	30	40	JEEB	biogenic,in-vitro
Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)n(Cc2ccc(F)cc2)c1C	22805544	XLIYQDSEGAKVOF-UHFFFAOYSA-N	480.588	2.343	30	40	JEEB	
COc1ccc(N2CCN(C/C(O)=N/c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1	57711664	AHSRPPKESAKIGF-UHFFFAOYSA-N	474.583	2.126	30	40	JEEB	
COc1cc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1OC(C)=O	3646280	LNVBPRHKBKBCCC-GOSISDBHSA-N	459.458	2.183	30	40	JEEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccncc3)n2Cc2ccc(Br)cc2)n(C)c1=O	9471287	CWENBNGFYBKLFE-FOKLQQMPSA-N	468.315	2.086	30	40	JEEB	
CN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)Cc1nc2ccccc2c(=O)[nH]1	16555260	ISFKDUDYGUCOAB-UHFFFAOYSA-N	496.593	2.244	30	40	JEEB	
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCN(C)CC2)C1	59490003	UFIHHGRJNNURET-KRWDZBQOSA-N	494.618	2.357	30	40	JEEB	
COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NN=C1C(=O)NC(=S)NC1=O	9283095	HSZISLIDWXVVHS-UHFFFAOYSA-N	494.316	2.331	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2C1=O	9701787	HNPLTOIJPAHADD-UHFFFAOYSA-N	467.503	2.303	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1F	408958254	VJBWRBPLKOPOKE-XIABNSLWSA-N	486.500	2.346	30	40	JEEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCC(=O)O	409075142	VGFMNGKAXIXTKZ-WOJGMQOQSA-N	494.456	2.340	30	40	JEEB	
COc1cccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1	13691743	YLUZLSARJAAKKF-NRFANRHFSA-N	452.511	2.013	30	40	JEEB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3)CC2)cc1	13042212	ILCRHVKEOINGMM-UHFFFAOYSA-N	484.578	2.116	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	32634174	LQALMGXUOHXORD-SQMCUVOGSA-N	457.549	2.342	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	16741137	GVKLNBZORIJMIG-YHCMSDNUSA-N	461.359	2.305	30	40	JEEB	
CC[C@H](C)C(=O)O[C@]12[C@H](OC(C)=O)[C@H](C)[C@]3(O)[C@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C	252505353	LJNNQVFOVQWDMN-FTLKXYDJSA-N	490.593	2.098	30	40	JEEB	biogenic,in-vitro
O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9630951	KUBPHDGCNDTDEP-HXUWFJFHSA-N	487.534	2.259	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN(Cc2ccco2)Cc2ccco2)CC1	9949956	SSWSRLVHNLFHTI-UHFFFAOYSA-N	468.535	2.280	30	40	JEEB	
C=CC(C)(C)OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22918143	GKFWGXHHZHSHBZ-HXUWFJFHSA-N	451.567	2.396	30	40	JEEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc3c(c1)CCN3S(C)(=O)=O)=C2	79192597	URBTWOKDYJBRDW-UHFFFAOYSA-N	456.520	2.458	30	40	JEEB	biogenic
COC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-]	409404877	FEYJUKHJCNKKBJ-VUKUWZNJSA-N	478.255	2.050	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)c1C	4040405	MLTUKIOALZBBTM-QFIPXVFZSA-N	497.548	2.337	30	40	JEEB	
N#Cc1ccc(CN2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)CC2)cc1	12569160	DPPCJMIEYBPMOW-JOCHJYFZSA-N	456.543	2.195	30	40	JEEB	
COc1nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)nc(N2CCOCC2)n1	16215049	SPFNHTHDEIJESI-CIAFOILYSA-N	455.431	2.340	30	40	JEEB	
N#C[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)NC12CCN(Cc1ccccc1)CC2	20673352	QHIGTFGAMGAUTK-DEOSSOPVSA-N	456.594	2.465	30	40	JEEB	
C=CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccc(CC)cc3)CC2=O)CC1	101118178	PEQCSCYENHWCMH-UHFFFAOYSA-N	454.640	2.416	30	40	JEEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N[C@@H]1CCS(=O)(=O)C1	8671005	LSHKVDOLVPXLKO-MRXNPFEDSA-N	450.586	2.001	30	40	JEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1c(F)cccc1Cl)n2C[C@H](O)COc1ccccc1	33887350	ZKZIYPDMKVDXGM-SVMXSDTBSA-N	486.891	2.102	30	40	JEEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCOC)[C@@]12C(=O)Nc1ccc(Br)cc12	9344630	NNVMKUXVKPFTKO-NRFANRHFSA-N	493.310	2.032	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	12319984	JINILXIAMWRGMF-OYYNGEPBSA-N	458.467	2.397	30	40	JEEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507854	UCJDWUUJNLGVQW-LSKMWDRESA-N	474.560	2.264	30	40	JEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	32639326	IEFNWGYBWXGBSV-DRYFDLRVSA-N	453.767	2.350	30	40	JEEB	
CCOC(=O)c1ccc(S(=O)(=O)NCCNc2ncccc2C#N)c(Br)c1	32932849	BIVIIWPGMLRABS-UHFFFAOYSA-N	453.318	2.283	30	40	JEEB	
C=CCOc1ccc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc1	8716673	GTGUZTFMXMQOKU-UHFFFAOYSA-N	460.537	2.453	30	40	JEEB	
C=CCn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc21	11650873	JMPDRTZUTXZGTG-UHFFFAOYSA-N	476.562	2.458	30	40	JEEB	
C=CCOc1cn(-c2ccccc2)nc1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	12749769	QFQXKLOFIFXOGR-UHFFFAOYSA-N	482.562	2.388	30	40	JEEB	
Cc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)NC3CCN(c4ccc(C#N)cc4)CC3)CC2)c1	62613325	LWNMIQPIZCZEAV-UHFFFAOYSA-N	483.594	2.257	30	40	JEEB	
COc1cccc(/N=C(\O)CN(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	82055868	UOQPVSMJSRWMHY-KRWDZBQOSA-N	490.582	2.263	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	100936931	UDOBRHAEFPITPI-ZHEHSZEJSA-N	466.459	2.442	30	40	JEEB	
CN(C)c1ccc(N2/C(=N\C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101490068	BIEDCAJMZLHPNA-JETITXFFSA-N	459.549	2.397	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)c1C	102879641	CRAYPVCUEHYCRV-IAMBOQNYSA-N	497.548	2.181	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	9266283	UDOBRHAEFPITPI-WVTFGQHQSA-N	466.459	2.442	30	40	JEEB	
Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c(C#N)c(C)c1C	10380970	CQSOPCGGTPMLAZ-UHFFFAOYSA-N	463.585	2.109	30	40	JEEB	
COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	12323693	DUNZBEZSEQWPGQ-OAQYLSRUSA-N	452.511	2.013	30	40	JEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(OC)c1	102893253	NOSCJQKPCNBLAG-YDJIHCHBSA-N	474.535	2.014	30	40	JEEB	
N#Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)cc1	9492741	WYLSYGNDJHMBCN-HXUWFJFHSA-N	499.593	2.221	30	40	JEEB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)C1=O	32999634	RYYYFGICBFTZMJ-XMMPIXPASA-N	497.577	2.343	30	40	JEEB	
COc1ccc(/C=N\[C@@H]2[C@@H](OC)O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H]2OS(C)(=O)=O)cc1	37246207	IQGXVJWECOFTEP-VLWBYSSRSA-N	477.535	2.313	30	40	JEEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1	102751863	AACDPTKPIFGPRY-NHFXJNLRSA-N	452.511	2.253	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccs1	408956350	RGZVVFNLJRUZDI-IHSVQVTCSA-N	474.539	2.269	30	40	JEEB	
C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)C1=O	32999633	RYYYFGICBFTZMJ-DEOSSOPVSA-N	497.577	2.343	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1OC	102865822	SNKZXFXJFFZFLG-MRJHHRETSA-N	456.495	2.441	30	40	JEEB	
C=C(C)Cn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(=O)OCc1ccccc1)c(=O)n2C	16991704	MPXGWUOFFWBYFR-UHFFFAOYSA-N	476.537	2.327	30	40	JEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@]12C(=O)N(CC(=O)O)c1ccccc12	27021706	OEOAQCNEAHPQIZ-HSZRJFAPSA-N	470.865	2.150	30	40	JEEB	
CCN(CC)C(=O)CN1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)CC1	31577930	AJLLKVFDKTZJMW-UHFFFAOYSA-N	468.602	2.433	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	32634454	WAOBVTUMYLCWQS-MYKXQOSBSA-N	457.549	2.342	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)c(C)c1	102532853	IDLMCMDFUATABP-AYWGPLOBSA-N	482.533	2.472	30	40	JEEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	102926077	DFSFLWGJCXCAOL-SELCWUDQSA-N	472.523	2.422	30	40	JEEB	
CO[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O	238808744	ACTOXUHEUCPTEW-XHCGQIAMSA-N	843.065	2.325	30	40	JEEB	
CN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	2489135	LJLDJNVUZZNITH-AREMUKBSSA-N	479.508	2.257	30	40	JEEB	
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(OC)c(Cn3cccn3)c2)n1	2733792	RGJNDUPOVHVVCT-FOKLQQMPSA-N	452.500	2.147	30	40	JEEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccc([N+](=O)[O-])c3)n2Cc2ccc(Cl)cc2)n(C)c1=O	9312946	ICOUJXPGWXIPES-FOKLQQMPSA-N	467.873	2.490	30	40	JEEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c2ccccc21	9324667	CSCYWQDMJCLUBN-AREMUKBSSA-N	476.485	2.369	30	40	JEEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4cc(OC)c(OC(C)=O)c(OC)c4)c(=O)[nH]c3c2c1	13570237	LLFNMYPZZOIWAZ-AUEPDCJTSA-N	452.423	2.004	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1	23873112	KXWDHYQZOOPNBB-UHFFFAOYSA-N	496.589	2.032	30	40	JEEB	
C=CCn1c(SCC(=O)N(CC)c2c(N)n(CCCC)c(=O)[nH]c2=O)nnc1-c1ccco1	89955386	WLHJAKNUQBGEAB-UHFFFAOYSA-N	473.559	2.102	30	40	JEEB	
CC(=O)c1ccc(N2CCN(C(=O)c3ccc(/N=C4\N[C@@H]5CS(=O)(=O)C[C@H]5S4)cc3)CC2)cc1	9529964	OWLSVXSKSFQXET-FGZHOGPDSA-N	498.630	2.341	30	40	JEEB	
COc1ccc(/C=C2\C(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)/C(=N/C(C)=O)N2C)cc1OC	31852877	BCBYRGIBXNMMSF-WMKVDWNZSA-N	475.457	2.407	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1	102820576	PEUHHPWIPHHSGU-MRJHHRETSA-N	488.562	2.491	30	40	JEEB	
O=C(Oc1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1ccccc1	33395444	GAYXWYJSKSMVDX-ITYLOYPMSA-N	489.536	2.210	30	40	JEEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3cccc(OC)c3)C2=O)nc2sccc2c1=O	89917235	RIXBIHBPBLSBLU-JOCHJYFZSA-N	499.574	2.243	30	40	JEEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NC(N)=O)c1	3465396	XMYOJXWMXFTNMB-ZDUSSCGKSA-N	465.915	2.462	30	40	JEEB	
O=C1N/C(=N\S(=O)(=O)c2ccc([N+](=O)[O-])cc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O	16429267	FQYZIJJVLCOAEU-RIYZIHGNSA-N	450.410	2.157	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1[C@@H]1CCS(=O)(=O)C1	21740253	SIOHEWVUODEZEL-GFCCVEGCSA-N	495.652	2.136	30	40	JEEB	
C=CCN(Cc1ccc(Br)s1)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O	23717922	ORBZGEZCRUULMB-UHFFFAOYSA-N	484.372	2.433	30	40	JEEB	
C=CCN(CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O	101113576	IHOWRWZSZUUKCI-WNKDZCFJSA-N	452.338	2.425	30	40	JEEB	
O=C(Cc1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ccc(F)cc2)CC1	9860567	SPHFNAWFJDPPGA-NHCUHLMSSA-N	488.610	2.207	30	40	JEEB	
N#Cc1c(CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)nn(-c2ccc(F)cc2)c1N	32911909	BJYCUMMXIWSBQB-UHFFFAOYSA-N	457.487	2.148	30	40	JEEB	
O=[N+]([O-])c1ccccc1-c1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1	33908169	FNPAWDKFSGTIRJ-HAHDFKILSA-N	480.485	2.159	30	40	JEEB	
Cc1cc(=O)c(O)c(C2(CC(=O)NC3CCN(c4ncccc4C#N)CC3)CCOCC2)o1	1547138884	VSHXNOXIWVYXJC-UHFFFAOYSA-N	452.511	2.144	30	40	JEEB	biogenic
Cc1cc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1Br	9130482	SHVWPBFTCFGCCN-VLCBPTRESA-N	461.359	2.224	30	40	JEEB	
CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)C1=O	13062606	NPICVCWTMSJFGV-UHFFFAOYSA-N	469.498	2.210	30	40	JEEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1	18088074	STVQECJDDFDOJU-JQBIEYAESA-N	474.564	2.489	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)c(O)c1	20309564	CBAKYWJPKWDETO-OAQYLSRUSA-N	456.470	2.450	30	40	JEEB	
CCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1	9310203	VUJQRJBLSJUGPS-UHFFFAOYSA-N	483.546	2.338	30	40	JEEB	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1ccccc1N1CCCC1	8780315	ZPGOBYOCNWJVLC-UHFFFAOYSA-N	481.622	2.123	30	40	JEEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c2ccccc21	9209858	WBSHJQBYBQGSJS-RUZDIDTESA-N	464.474	2.203	30	40	JEEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(COc2cccc(Br)c2)n1N	9362951	FDWHMNJHDYGBIM-QGZVFWFLSA-N	453.366	2.480	30	40	JEEB	
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1	9714465	QUKQNIJPQYVSCS-UHFFFAOYSA-N	463.369	2.477	30	40	JEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	16102892	KTCJDBMKIVCPAI-UHFFFAOYSA-N	450.495	2.402	30	40	JEEB	
C=CCN1C(=O)/C(=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)c2ccccc21	100702882	ISXHXVKTLVORPK-TURZUDJPSA-N	469.505	2.015	30	40	JEEB	
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	8740035	CSTDPXBQOOLNCL-XBFHTWARSA-N	485.817	2.281	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1	102432008	WBQZIPOYIAATRJ-MOBKVPTQSA-N	482.533	2.466	30	40	JEEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C	409347113	MDIXPASKBBKUEK-UHFFFAOYSA-N	456.411	2.232	30	40	JEEB	
CCc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5955345	CTCYOPSKCJOLSB-BUPNWXMQSA-N	452.532	2.444	30	40	JEEB	
CCOc1cc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)ccc1O	102890195	YVRZAGBVNCZWMH-NHFXJNLRSA-N	472.450	2.130	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102928524	AGZHIRUEZSNZMK-HOGKFDNTSA-N	480.517	2.236	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccc(F)c1	408941914	DEFAGURCYPOVAZ-GKIICUKPSA-N	486.500	2.346	30	40	JEEB	
C=Cc1ccc(S(=O)(=O)O[C@H]2CS(=O)(=O)C[C@@H]2OS(=O)(=O)c2ccc(C=C)cc2)cc1	100839355	ZZOQINMDFROUAG-PMACEKPBSA-N	484.573	2.249	30	40	JEEB	
Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@@H](COS(=O)(=O)c3ccc(C)cc3)CO2)cc1	104376509	ZWQHYTBRRKEKBF-QZTJIDSGSA-N	456.538	2.198	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1	12691222	GWGBQLNAFLVZSP-UHFFFAOYSA-N	496.589	2.032	30	40	JEEB	
COc1ccccc1N1CCN(C(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1	2699142	KERPDBCZXKIVQN-WIYYLYMNSA-N	486.619	2.147	30	40	JEEB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)Nc1cccc(C)c1C	13135711	DJTRBWDKNXWZJF-IGTWGIOLSA-N	461.543	2.209	30	40	JEEB	
C=CCn1c(N2CCN(C(=O)c3ccccc3F)CC2)nc2cc3c(cc2c1=O)OCCO3	28556057	DLFLDYIEEZAIIF-UHFFFAOYSA-N	450.470	2.455	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)c1C	102866380	BUBMPIQAIOWBLO-OBVHCKHUSA-N	485.512	2.311	30	40	JEEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9240293	QGJQFCZJBLRZLP-MRJHHRETSA-N	471.579	2.229	30	40	JEEB	
Cc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C)n1-c1ccccc1	9296502	INEBTRUJHUYRQT-KOEQRZSOSA-N	462.558	2.398	30	40	JEEB	
N#CC1(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccco3)n(Cc3ccccc3)c2=O)CCCC1	9376963	VDVYHNRTMUKLKR-UHFFFAOYSA-N	472.505	2.002	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1[C@H]1CCS(=O)(=O)C1	21740255	SIOHEWVUODEZEL-LBPRGKRZSA-N	495.652	2.136	30	40	JEEB	
Cn1c(=O)oc2cc(S(=O)(=O)/N=C3/C=C(SCC(=O)O)C(=O)c4ccccc43)ccc21	101029404	SXBMHNDXJFBFIJ-STZFKDTASA-N	458.473	2.208	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101311572	KDPSFZSTOXUYGT-IEFMBFDVSA-N	479.349	2.445	30	40	JEEB	
CCCCCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C	101462448	MQIAJNQYKLESDQ-UHFFFAOYSA-N	462.595	2.068	30	40	JEEB	
CCOC(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	245239643	LJNCRMQIEZEHFK-ZWRJDUBHSA-N	491.356	2.373	30	40	JEEB	
C=CCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	12780349	BBUGJJMYNGTRMZ-GOEBONIOSA-N	450.586	2.172	30	40	JEEB	
CCOC(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	245239642	LJNCRMQIEZEHFK-ZSBSYDTGSA-N	491.356	2.373	30	40	JEEB	
CC[C@H](C)C(=O)O[C@@]12[C@@H]([C@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]4[C@]3(O)[C@@H](C)[C@H]1OC(C)=O)C2(C)C	252505354	LJNNQVFOVQWDMN-OXUGWXCOSA-N	490.593	2.098	30	40	JEEB	biogenic,in-vitro
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCCO3)cc1	13593143	WAEXPAPVNSYIEA-ODKNCQNMSA-N	460.533	2.382	30	40	JEEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1	30595842	KAIZKTARRIAQAE-UHFFFAOYSA-N	467.507	2.444	30	40	JEEB	
C=CCn1c(O)c(C(c2ccccn2)c2c(O)n(CC=C)c(=S)[nH]c2=O)c(=O)[nH]c1=S	100625904	VPGRYXBQPKZKCE-UHFFFAOYSA-N	457.537	2.484	30	40	JEEB	
Cc1cc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)ccc1Br	9130480	SHVWPBFTCFGCCN-BFESSNOMSA-N	461.359	2.224	30	40	JEEB	
CC(=O)Oc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc(OC(C)=O)c1OC(C)=O	9443344	PRDZUFRJDQVBGJ-UHFFFAOYSA-N	499.388	2.038	30	40	JEEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cs1	10136250	QCRRZKVAWGEOSU-UHFFFAOYSA-N	463.541	2.007	30	40	JEEB	
Cc1cn(-c2ccccc2)c(C)c1/C=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	13151865	WAOICBCOTNRDAO-XYGWBWBKSA-N	462.558	2.398	30	40	JEEB	
BrC(/C=C\c1ccccc1)=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	33332697	QEJRAQJWLWLEOF-VEYFHRDASA-N	474.363	2.379	30	40	JEEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1	102587413	HUDXMGLAYWAIDP-XTNNDJGYSA-N	464.518	2.470	30	40	JEEB	
CCOC(=O)C[N+]12CC[C@]34c5cc(OC)c(OC)cc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	103837011	HOANTNWOUMHKMI-YWMPGUCVSA-N	481.569	2.188	30	40	JEEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	9438477	BBKYDAKRGDAPAH-UHFFFAOYSA-N	463.899	2.028	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccccc2C#N)c1	9631066	XXZNRHNIVJGOJN-UHFFFAOYSA-N	472.567	2.443	30	40	JEEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	12878659	XPPSOAUERBQGOO-MTDJNUHGSA-N	490.597	2.204	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)c1C	102539436	HPWCNTFPVCHQDS-HFEWCJDKSA-N	497.548	2.181	30	40	JEEB	
COc1cc(/C=N/NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	408923561	JNWSMVDEQWVENF-AWQFTUOYSA-N	456.933	2.242	30	40	JEEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCC(=O)N1CCOCC1	23382723	YOOODBTVWQLGDZ-PCLIKHOPSA-N	483.546	2.398	30	40	JEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1	9254494	ADNCHUUDNUTQFP-UHFFFAOYSA-N	475.548	2.475	30	40	JEEB	
CCOc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1O	12555205	YUMYTGWEBGEGMM-DEDYPNTBSA-N	450.473	2.166	30	40	JEEB	
O=C(c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(Cc2ccccc2)CC1	20354751	ZSOULJSWCOKVTP-LEWJYISDSA-N	470.620	2.134	30	40	JEEB	
COC(C/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O)OC	36543778	XWFDREYZNGAQBP-XCSIJYCISA-N	491.625	2.389	30	40	JEEB	
O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	104845709	LZGNIXNFONWPDR-RKDXNWHRSA-N	494.288	2.334	30	40	JEEB	
C[C@H](Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O	409403650	AHQSCIQJVFJXQS-SRLMGOEHSA-N	478.255	2.350	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccncc1	20478205	MVYQYUJWKLAJBR-HXUWFJFHSA-N	452.467	2.290	30	40	JEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1	102864694	XWRHAMHQTZYHIP-OBVHCKHUSA-N	450.495	2.380	30	40	JEEB	
COC(=O)C[C@H](C1=C(O)c2ccccc2C(=O)C1=O)c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C	230483018	RGDYBDZDRUEEGS-PBHICJAKSA-N	472.519	2.241	30	40	JEEB	
C[C@H](Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)C(=O)O	409353234	ZHVXBAKVSFITNY-JTQLQIEISA-N	479.230	2.441	30	40	JEEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	9235339	XYHORIRXSYNFIY-MTWHIWOOSA-N	452.432	2.051	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	9383927	OJMRUPKIVQYIMP-YHCMSDNUSA-N	461.359	2.305	30	40	JEEB	
CN1CCN([C@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)c2ccc3c(c2)CCN3C)CC1	22734378	PARQSAPXZMQQTL-HSZRJFAPSA-N	481.000	2.247	30	40	JEEB	
C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1	22043257	NYVJSYMDQMLTAW-HZPDHXFCSA-N	450.586	2.135	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	32507349	LZBRSRBGQBKBTB-QWCNIOESSA-N	471.576	2.338	30	40	JEEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c1C	102874085	KBPINALLIYUHDJ-IAMBOQNYSA-N	496.564	2.347	30	40	JEEB	
COC(OC)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1	5063459	IMSKFQCOQDKJKO-WNRNVDISSA-N	460.545	2.359	30	40	JEEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9065722	NSDWQOWFQBNWOT-MOBKVPTQSA-N	467.522	2.243	30	40	JEEB	
COc1ccc(CCNC(=O)Cc2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c(OC)c1	15941313	RVTCWISCSCVVHY-FPOVZHCZSA-N	489.619	2.095	30	40	JEEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507795	AADRNFYTSCVHHX-JFHYSVCESA-N	462.524	2.394	30	40	JEEB	
COC(=O)CCCn1c(=O)/c(=C/c2ccccc2)s/c1=C(\C#N)C(=O)c1ccccc1F	104733273	MKGQFQSVBFBBEK-DONNQGMISA-N	450.491	2.388	30	40	JEEB	
CCOC(=O)[C@H]1C(c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	13408054	LJNCRMQIEZEHFK-FPISHFTHSA-N	491.356	2.373	30	40	JEEB	
C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCC(=O)c2ccccc2)C1=O	13688836	GHYURRDFYQGERH-UHFFFAOYSA-N	457.508	2.153	30	40	JEEB	
O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)ON1C(=O)CCC1=O	71788241	LXDKEAJZVMCBRR-SFHVURJKSA-N	454.435	2.022	30	40	JEEB	in-vitro
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1	408955288	QHRMVUBRMGDVCY-IXUOJCAQSA-N	468.510	2.207	30	40	JEEB	
C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OC	2249846	XCAAESUUMCBWRU-STZFKDTASA-N	463.515	2.232	30	40	JEEB	
N#CCC(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	8880390	FXRJMONUEHFABW-UHFFFAOYSA-N	462.915	2.465	30	40	JEEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101311565	CJWKMARYEFXAKW-ZJJJRPFJSA-N	465.322	2.054	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1F	408958252	VJBWRBPLKOPOKE-GSKHPKCTSA-N	486.500	2.346	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C	10003343	FFSKFJIHKWOBTJ-UHFFFAOYSA-N	464.345	2.113	30	40	JEEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101310040	KIMYBLBLYCFTIX-ZPYMSXFVSA-N	453.586	2.430	30	40	JEEB	
C/C(=N/NS(=O)(=O)c1ccc(C)cc1)C(=NO)/C(C)=N\NS(=O)(=O)c1ccc(C)cc1	104191887	PTTHDPNMEMGSNC-DRXLFAFDSA-N	465.557	2.142	30	40	JEEB	
CCOc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)ccc1OCC(N)=O	409201528	LYRBXURMFBTHJF-YSMPRRRNSA-N	476.541	2.346	30	40	JEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2	9423147	HCLFMJGZPOMOHH-RGVLXDRISA-N	474.516	2.102	30	40	JEEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N(C)CC(=O)N3CCN(C)CC3)c(C)c12	20647100	MBWRKYINCXTOBA-UHFFFAOYSA-N	455.555	2.140	30	40	JEEB	
CC(=O)OC[C@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C	68601968	TZUQHNPSYKAAGX-LUFVGAHGSA-N	478.494	2.460	30	40	JEEB	
CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2ccc3c(c2)OCO3)N1C	5853915	HMFFAKDEDRZZJF-CGBUEEJDSA-N	459.414	2.119	30	40	JEEB	
C#C[C@]1(O[C@@H]2C[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	1569996512	OWCDNNWWUPQFEC-GRISCLHOSA-N	472.578	2.073	30	40	JEEB	
CN(C)c1ccc(N2/C(=N\C(=O)c3ccc4c(c3)OCO4)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	97514682	BIEDCAJMZLHPNA-STWLBSENSA-N	459.549	2.397	30	40	JEEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c1	102501323	HHDORSPJXPBZFC-JBCNATCCSA-N	456.495	2.359	30	40	JEEB	
CN1CCN(c2cc(CNC(=O)C3CCN(c4oc(-c5ccco5)nc4C#N)CC3)ccn2)CC1	604093861	QCSASCODTCWYQW-UHFFFAOYSA-N	475.553	2.486	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	3398186	PKLSUQXTRUZTJC-UHFFFAOYSA-N	475.470	2.152	30	40	JEEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)cc2)c1	31805710	AGYGASKKIKGOJZ-UHFFFAOYSA-N	488.500	2.126	30	40	JEEB	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCc2cn3ccccc3c2C#N)cc1C	32901345	YIPZIRATTQTXKW-PGRDOPGGSA-N	453.520	2.295	30	40	JEEB	
CO[C@H]1C=CC=C([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)C1	35980699	OOFWQVPRPSNJKI-QATBIIFWSA-N	480.561	2.449	30	40	JEEB	
CCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253609616	RNGLREVZONTJLS-CUUWFGFTSA-N	460.520	2.447	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C	102929580	ZMXGVFFHFBSXIM-WENBPLFZSA-N	470.482	2.310	30	40	JEEB	
COC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)n1	8727990	MGWJKKPIJIORBK-UHFFFAOYSA-N	455.496	2.148	30	40	JEEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1	8827385	ODWRKGNNIMIBNR-FQEVSTJZSA-N	450.495	2.455	30	40	JEEB	
C=CCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)OCC)cc2Br)C(=O)NC1=S	16682822	VYXLKMOCSVMXBK-GHXNOFRVSA-N	483.340	2.212	30	40	JEEB	
COc1ccc(OC)c(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1	26440930	FBATUWHIUNETKB-HSZRJFAPSA-N	479.581	2.420	30	40	JEEB	
COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)cc1OC	30874703	QMJSZQIYVJDDQC-UHFFFAOYSA-N	469.361	2.121	30	40	JEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC	409354692	BERGVCMXOBFWKA-GFCCVEGCSA-N	456.411	2.232	30	40	JEEB	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON=C1CCCC1	5957550	GIHGPMYOIHAAGA-APWZRJJASA-N	474.558	2.217	30	40	JEEB	
C=C(C)CN(CC)C(=O)Cn1c(=O)/c(=C/c2c(F)cccc2Cl)s/c1=C\C(=O)OCC	9561682	IYYVPNWRZNMRSS-GSUVBEQCSA-N	466.962	2.299	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	32507723	BNBVSSUDUMQXDX-JHIQSCMMSA-N	490.003	2.475	30	40	JEEB	
CCN1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101315086	PYMYFRCCGAWFTH-HKZMAPSESA-N	467.613	2.239	30	40	JEEB	
C=CCn1c(C)cc(C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c1C	2624695	VDWLNYSXROGNBR-PXNSSMCTSA-N	480.970	2.494	30	40	JEEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cnn1-c1ccccc1	6499241	FSVGBCMTHPXXHK-HSZRJFAPSA-N	473.533	2.486	30	40	JEEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc3oc4ccccc4c3cc2OC)c1=O	9440942	RJHHMZYJRRUOHV-UHFFFAOYSA-N	462.462	2.090	30	40	JEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(O)c(OC)c2)cc1	9463402	HALANFHNOXFAJU-NRFANRHFSA-N	457.479	2.387	30	40	JEEB	
N#Cc1ccc(OCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	9662602	JIMROQZSYHMTDS-UHFFFAOYSA-N	493.541	2.167	30	40	JEEB	
C=CCn1c(SCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)nnc1-c1ccncc1	12548008	RVNZTLFDMKYCIU-UHFFFAOYSA-N	452.544	2.355	30	40	JEEB	
Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)n(-c2cccc(F)c2)c1C	22797030	LYRIAUSKRJARAE-UHFFFAOYSA-N	466.561	2.283	30	40	JEEB	
COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1OCC#N	9335972	IKQPNIYNZZSEHJ-YCRREMRBSA-N	459.499	2.283	30	40	JEEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC	9489347	CERUZWAKKIVHGP-QGZVFWFLSA-N	455.511	2.310	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC3(N4CCOCC4)CCCCC3)nnc12	14638739	YEZWBCQKQBNKRW-UHFFFAOYSA-N	496.637	2.474	30	40	JEEB	
C#Cc1cccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)c1	23010284	UMKWJLMNTVVYIT-UHFFFAOYSA-N	452.536	2.147	30	40	JEEB	
COc1ccc(-c2nnc(SCC(=O)N3CCN(c4nnc(C)c(C)c4C#N)CC3)o2)cc1	58152943	HDRQZMNZFCWRIY-UHFFFAOYSA-N	465.539	2.465	30	40	JEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	102742722	ZCZZNXYFPUZARS-JBCNATCCSA-N	455.486	2.373	30	40	JEEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	3318922	MBGVOEXWJBINDX-UHFFFAOYSA-N	481.889	2.167	30	40	JEEB	
C[C@H](OC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)C(=O)Nc1ccc(C#N)cc1	10689096	LZBAUQMBDZZFJS-KXBFYZLASA-N	457.508	2.200	30	40	JEEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1I	409048971	POPKCDSDVBXADC-UXBLZVDNSA-N	494.026	2.088	30	40	JEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	32639324	IEFNWGYBWXGBSV-OXLCNLPBSA-N	453.767	2.350	30	40	JEEB	
COC(=O)c1c(CC(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)[nH]c(C(C)=O)c1C	69581487	NCJFVXSENXAPIN-KRWDZBQOSA-N	454.508	2.267	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1	9730506	ZNDXXPLPZMRCHN-UHFFFAOYSA-N	452.536	2.490	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c1C	8897464	HZEZALBPCBDPTG-OAQYLSRUSA-N	467.522	2.329	30	40	JEEB	
COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	61715016	NAPHJSZYZNINSR-IBGZPJMESA-N	488.548	2.050	30	40	JEEB	
CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(F)cc2)o1	3672162	JEGCMXNMUONHFV-WOJGMQOQSA-N	456.426	2.475	30	40	JEEB	
CC(C)(C)NC(=O)CCN(/N=C/c1cc(C(=O)O)ccc1O)C1=NS(=O)(=O)c2ccccc21	9949065	CHEATDMEJANYFL-YDZHTSKRSA-N	472.523	2.180	30	40	JEEB	
O=C(/N=C1\c2ccccc2CN1c1ncccn1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12311889	YRDAWVMFWNZOLE-YYADALCUSA-N	463.519	2.105	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccs1	408956352	RGZVVFNLJRUZDI-XILVHTRDSA-N	474.539	2.269	30	40	JEEB	
COCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2cc(C)on2)cc(C#N)c1=O	3388512	APQYZGZTHZBRQR-UHFFFAOYSA-N	454.414	2.050	30	40	JEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(C(=O)OC)cc2)cc1	102598227	LSCPMHWBSIKVMS-MRJHHRETSA-N	469.490	2.303	30	40	JEEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)cc1	102806143	FHUNSXWVPIYAEE-NHFXJNLRSA-N	474.535	2.101	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(F)cc1	408958933	XLHCWLOBSAYFNB-GSKHPKCTSA-N	486.500	2.346	30	40	JEEB	
O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)c1	12946374	CEPDNYZBGLJOKT-QQZPLFJDSA-N	484.563	2.433	30	40	JEEB	
C=CCn1c(SCc2nc(N)nc(Nc3ccccc3OC)n2)nnc1[C@@H]1CCS(=O)(=O)C1	21740247	LGXSPAFRRICMCT-CYBMUJFWSA-N	488.599	2.178	30	40	JEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1	102864692	XWRHAMHQTZYHIP-PGVNHDJNSA-N	450.495	2.380	30	40	JEEB	
CCOc1c(I)cc(/C=N/NC(N)=S)cc1I	408894957	JWMVSXKARKUDJI-LHHJGKSTSA-N	475.093	2.462	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1OC	6499101	KVCOXRPKDKCQGM-OAQYLSRUSA-N	453.495	2.009	30	40	JEEB	
CCOC(=O)[C@@H](C(C)=O)[C@H](C(C)=O)c1cc(N)nc(/N=C(\N)Nc2cc(Cl)ccc2OC)n1	35376443	OJFWZXKOFJULDG-MSOLQXFVSA-N	476.921	2.220	30	40	JEEB	
C=C1C(=O)[C@]23[C@@H]4C[C@@H]5C(C)(C)CC[C@@H](OC(C)=O)[C@]5([C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O)[C@H](OC)O4	100359516	HPBYCIOJYXBWKL-JKZATFGJSA-N	462.539	2.170	30	40	JEEB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	2773601	DOHRFZHTJLRZQS-PZHBDVNGSA-N	475.526	2.319	30	40	JEEB	
CN(C)c1ccc(/C=N/Nc2nc(=NCc3ccccc3)nc(N3CCOCC3)[nH]2)cc1[N+](=O)[O-]	408718218	BXELUVULKFJTOD-PCLIKHOPSA-N	477.529	2.162	30	40	JEEB	
CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1	6577934	VGFIKAGLGYIDNO-DLBZAZTESA-N	486.015	2.245	30	40	JEEB	aggregator
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1C)c1ccccc1	17136073	GUKATGUIVISIMO-VXIMLZEYSA-N	476.537	2.018	30	40	JEEB	
C[C@H]1CN(C(=O)Cn2cnc3sccc3c2=O)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	23684143	BRARAFCWADTYLO-GBRDNMKLSA-N	491.620	2.360	30	40	JEEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)c1	102753657	BPRSTCKFAVNVRQ-MRJHHRETSA-N	454.527	2.484	30	40	JEEB	
CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1C	5956200	QOLXSKVAIOOLDH-IZFXNUPESA-N	480.542	2.393	30	40	JEEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)o1	8915007	CBCXGDUEXUZRGK-YDJIHCHBSA-N	475.567	2.212	30	40	JEEB	
CC1(C)Cc2c(C#N)c(N3CCN(CC(=O)NC[C@@H]4CCCO4)CC3)nc(-c3ccco3)c2CO1	9483130	GRFJDOUZPPVVMX-SFHVURJKSA-N	479.581	2.482	30	40	JEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C=C/c1ccc([N+](=O)[O-])o1)n2Cc1ccc(F)cc1	10386428	LRTLSUWRDWRKBH-KTWYXVPMSA-N	453.390	2.223	30	40	JEEB	
N#Cc1c(N2CCC[C@@H](O)C2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C12CC3CC(CC(C3)C1)C2	25479776	KZXIXPOPZHAIFY-RASDDAQTSA-N	473.581	2.485	30	40	JEEB	
CCc1c(C)sc(NC(=O)[C@H]2C[C@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)c1C#N	57730422	QBFTYDYOOGHMHY-IAGOWNOFSA-N	450.590	2.234	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)c(O)c1	20309566	CBAKYWJPKWDETO-NRFANRHFSA-N	456.470	2.450	30	40	JEEB	
O=C1c2ccccc2C(=O)N1CCOS(=O)(=O)c1ccc(I)cc1	226855435	PZVWKZPJPCPFGV-UHFFFAOYSA-N	457.245	2.293	30	40	JEEB	
C#CCOc1c(I)cc(I)cc1/C=N\n1cnnc1	408731288	JLVACFHVQQKYEG-FMQZQXMHSA-N	478.031	2.382	30	40	JEEB	
CCOC(=O)C(=O)[C@H](/C(=N\N(C)C)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2[nH]c1=O	17216062	IKKCDXPZMQQPIR-GEBBVNGGSA-N	477.521	2.312	30	40	JEEB	
C=CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc(C)c(C)c1	15982036	BJLUNKVEVUCAFN-UHFFFAOYSA-N	491.635	2.013	30	40	JEEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N[C@]1(C)CCS(=O)(=O)C1	24472478	ZSIDKQUWIDDEDB-HXUWFJFHSA-N	450.586	2.137	30	40	JEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1O)n2Cc1cccc(Br)c1	8926172	GOQVUPRVMUANPJ-LSHDLFTRSA-N	469.299	2.386	30	40	JEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN(C)C)cc1	20310223	LDYACUDZHKEOSY-HXUWFJFHSA-N	454.479	2.327	30	40	JEEB	
COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	13564591	RKDUNCGYTRJALJ-IBGZPJMESA-N	489.532	2.477	30	40	JEEB	
COc1ccc(/C=N/N(Cc2ccccc2F)c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	15277158	OQEILQJMLLTLCL-DHRITJCHSA-N	450.474	2.159	30	40	JEEB	
CCN1C(=O)C[C@@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)S/C1=N/c1ccc(OC)cc1	100091926	NUMULOGYCZZJQO-YPYXJLKGSA-N	490.607	2.043	30	40	JEEB	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(/COC(C)=O)C[C@H](OC(=O)/C(C)=C/CO)[C@@H]12	299817541	HPWMABTYJYZFLK-GOMZETCQSA-N	462.495	2.096	30	40	JEEB	biogenic,in-vitro
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)O)c(OCC)c2)C(=O)NC1=S	408902674	PQWAIIBESYCPGN-IZZDOVSWSA-N	469.313	2.124	30	40	JEEB	
C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3	9003921	IJFNTBKECNOLER-ZDUSSCGKSA-N	467.638	2.260	30	40	JEEB	
Cn1c(=O)c(C(=O)CSc2nc3ccccc3n2CCC#N)c(N)n(Cc2ccccc2)c1=O	9515371	OCBWKDGYPUFXMN-UHFFFAOYSA-N	474.546	2.416	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc2C1=O	12950684	MFZKRJIIGSVTKH-UHFFFAOYSA-N	467.547	2.232	30	40	JEEB	
CCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c2ccccc21	102579591	OWISIZRLLOGWEG-IFDPLDCXSA-N	464.474	2.047	30	40	JEEB	
CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409346963	MXUUDIRGEMYZBG-GFCCVEGCSA-N	456.411	2.232	30	40	JEEB	
CCOC(=O)Cn1cnc(/N=C2\S/C(=C\C(=O)OC)C(=O)N2c2ccccc2)c1C(=O)OCC	8695017	MKRZEUVJQRKXSO-MAOHYQQHSA-N	486.506	2.447	30	40	JEEB	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1	18039248	HLYCRYJKNVUHNI-SFHVURJKSA-N	462.572	2.038	30	40	JEEB	
COc1cccc(Cn2nc(C)c(/C=N/NC(=S)NCCCN3CCOCC3)c2Cl)c1	33045752	UJZKJWPIDHAPAJ-ZVHZXABRSA-N	465.023	2.422	30	40	JEEB	
C=CCN(Cc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12692918	INLUSIJEIMLDLR-UHFFFAOYSA-N	491.635	2.431	30	40	JEEB	
CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NS(=O)(=O)c1ccc(C)cc1)OCO2	2437644	UWLLRMHBTAEACJ-YDZHTSKRSA-N	461.540	2.456	30	40	JEEB	
C=CCN1C(=O)[C@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21	9244050	BUQRHKMMXOCAPK-CESHLQFJSA-N	477.517	2.029	30	40	JEEB	
O=C(Oc1cccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1ccccc1	33395431	LGSCANMPYGERSL-ITYLOYPMSA-N	489.536	2.210	30	40	JEEB	
CCOC(=O)[C@](NC(C)=O)(OC[C@H]1COC(C(F)(F)F)(C(F)(F)F)O1)C(F)(F)F	98023025	UIVKZHUJLURNNS-CBAPKCEASA-N	451.238	2.197	30	40	JEEB	
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)C(=O)NC1=S	408948212	QWWLBGCHYBOXMZ-YVLHZVERSA-N	453.476	2.303	30	40	JEEB	
CC[C@@H](C)NS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	13098176	QPTFKQJDDSRDNG-OAHLLOKOSA-N	478.596	2.486	30	40	JEEB	
C=CCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O	21655620	DYLBUZQMZXGWNV-UHFFFAOYSA-N	483.550	2.206	30	40	JEEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1	8996455	XQOOMYQSDUPOHO-MOBKVPTQSA-N	468.506	2.458	30	40	JEEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	9041798	JXHOCHANXUDULY-MOBKVPTQSA-N	482.533	2.466	30	40	JEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(C(=O)OC)cc2)cc1	9456663	MFWIZDOUROBMAQ-NRFANRHFSA-N	469.490	2.459	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1	102863692	QZFZLOLVDNWJHK-QOJBNDRUSA-N	483.521	2.188	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2	12758963	IZIDPJVGGLVGFP-NRFANRHFSA-N	454.479	2.351	30	40	JEEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCC(=O)O	8695531	JWWXNJDGUQUCSJ-ZVHZXABRSA-N	479.497	2.370	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H](O)c3ccc([N+](=O)[O-])cc3)nnc12	12545100	VQCAIQJGUIUDEW-SFHVURJKSA-N	480.506	2.080	30	40	JEEB	
CN(C)c1ccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	13681514	BIEDCAJMZLHPNA-KJODZNIWSA-N	459.549	2.397	30	40	JEEB	
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34874258	XMJWSFIWAZOMSL-OAQYLSRUSA-N	467.551	2.324	30	40	JEEB	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccccc2C#N)CC1	58014444	XCMVNMGXUWQXCA-CMDGGOBGSA-N	457.508	2.101	30	40	JEEB	
C#CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(S(N)(=O)=O)ccc21	100875539	SMMNRWXVUSPVGQ-JZJYNLBNSA-N	450.339	2.487	30	40	JEEB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(C(=O)c1ccc(C#N)cc1)C2	1549167675	RASOJBAJPIGPEW-HSZRJFAPSA-N	472.545	2.260	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	20561638	ZACWGELWUDIVGA-FOPRYUNUSA-N	459.495	2.203	30	40	JEEB	
COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@H](C)O[C@H](C)C2)SC1=S	2434421	ORDSXEVMFWMMHP-DVESDOJUSA-N	462.597	2.027	30	40	JEEB	
COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	9271510	HYKBBASKQSVSQD-YDJIHCHBSA-N	472.494	2.059	30	40	JEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)c1	16557682	BAYCFMHVUGKFBO-UHFFFAOYSA-N	478.548	2.249	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102527165	FBXIDMWZAUCTNR-AYWGPLOBSA-N	482.533	2.466	30	40	JEEB	
C[C@@H]1CN(C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	138761215	FYHOEYZYPDASGB-KWSFVJBSSA-N	482.653	2.342	30	40	JEEB	
COc1cc(OC)c(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(OC)c1	9402905	BNBRZAKTOHKRDW-FYJGNVAPSA-N	480.499	2.088	30	40	JEEB	
C=CCOC(=O)c1sc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)nc1C	27985785	KHNGXZWKCQVXCD-CYBMUJFWSA-N	464.569	2.482	30	40	JEEB	
COC(=O)[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4824835	GGDHRBZBKSCHGZ-RDTXWAMCSA-N	465.440	2.337	30	40	JEEB	
COc1ccccc1N(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	13030214	RZWVXIXMOQNUEX-UHFFFAOYSA-N	456.568	2.257	30	40	JEEB	
N=C(O)[C@H]1CCCN(C/C(O)=N/c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1	82055766	AQPKEAGADUPNAC-KRWDZBQOSA-N	479.603	2.143	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	9328608	DQWRMZNBJIQBEA-GOSISDBHSA-N	457.395	2.090	30	40	JEEB	
N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)cc1	8773105	ZWSOCJIEOMTHPH-PUGIJZQRSA-N	457.442	2.492	30	40	JEEB	aggregator
Cc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)o1	8827389	SBYKYQNTGWJKSU-NRFANRHFSA-N	450.495	2.455	30	40	JEEB	
C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1	22043270	NYVJSYMDQMLTAW-HOTGVXAUSA-N	450.586	2.135	30	40	JEEB	
C=CCn1c(N2CCN(C(=O)c3cccc(OC)c3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556088	QTKOQLMQDDLGFB-UHFFFAOYSA-N	462.506	2.325	30	40	JEEB	
COc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	32635291	RKJSXUYKYWRADM-MYSGOMSKSA-N	469.585	2.211	30	40	JEEB	
C=CCNC(=O)/C(C#N)=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	96400385	FGJQWAAMBVBZBH-YEZIYUJDSA-N	453.470	2.306	30	40	JEEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316819	HNFCPUPJEDJRHS-ZAYWPSNGSA-N	486.877	2.061	30	40	JEEB	
CCOC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409401801	CGFSNEIIJLSSIE-DSIZOQBWSA-N	494.285	2.374	30	40	JEEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9065712	NSDWQOWFQBNWOT-HOGKFDNTSA-N	467.522	2.243	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1	9471258	FULPPVJJFBPGHD-GOSISDBHSA-N	457.395	2.090	30	40	JEEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	13624587	RXBBDMCYCRZMHY-UHFFFAOYSA-N	465.554	2.486	30	40	JEEB	
C/C(=N\OCC(=O)OCC(=O)NC(=O)c1ccc(OC(F)F)cc1)c1ccc2c(c1)OCO2	19611648	CNXUBFFUJZQOSA-BRJLIKDPSA-N	464.377	2.257	30	40	JEEB	
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)N2CCCC2)cc1	27392269	WYUDCLYCWGVKHH-JOCHJYFZSA-N	456.568	2.454	30	40	JEEB	
COC(=O)c1c(CC(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)[nH]c(C(C)=O)c1C	69581484	NCJFVXSENXAPIN-QGZVFWFLSA-N	454.508	2.267	30	40	JEEB	
COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc1	102128598	XQUXMOKHPDUBED-HPMPDSITSA-N	458.496	2.342	30	40	JEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	9130756	ACCFRRLIPGJRRD-MJGOQNOKSA-N	455.488	2.239	30	40	JEEB	
C=CCn1c(SCc2nc(N)nc(Nc3ccccc3OC)n2)nnc1[C@H]1CCS(=O)(=O)C1	21740249	LGXSPAFRRICMCT-ZDUSSCGKSA-N	488.599	2.178	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	32507724	BNBVSSUDUMQXDX-JUZUYHRRSA-N	490.003	2.475	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634145	CKNWDPGOQMMNTC-LFCDXNAJSA-N	459.977	2.466	30	40	JEEB	
Cc1ccc2nc([C@H](C#N)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc(O)c2c1	9086796	ZZHZWPYEDXLQBL-GOSISDBHSA-N	452.492	2.155	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(C(=O)O)ccc2c1=O	9282812	FXJFYXSRVSFYIO-UHFFFAOYSA-N	451.464	2.181	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(N4CCCCC4)CCCCC3)CC2)cc1	13121462	MNBKVBNVDGIGJD-UHFFFAOYSA-N	487.670	2.170	30	40	JEEB	
CC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3C#N)CC1)C2=O	23385153	HAHPHVCCEYEJRU-UHFFFAOYSA-N	487.626	2.349	30	40	JEEB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1	25664514	XHDBLWQXNWNCLX-UHFFFAOYSA-N	475.542	2.108	30	40	JEEB	
CCOc1ccc(NC(C)=O)cc1S(=O)(=O)/N=C(\O)CCN1C(=O)c2ccccc2C1=O	40145343	UABHMRXLFAOMKF-UHFFFAOYSA-N	459.480	2.375	30	40	JEEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)Nc3ccccc32)C[C@@H](C)O1	59489831	JTPIQRBDDNJUPX-BETUJISGSA-N	459.484	2.161	30	40	JEEB	
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12	100910832	XMIZPJRBHMBFNQ-FCEWJHQRSA-N	464.861	2.314	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	102558036	OHGRKQICVPIWCI-CCMJGWDWSA-N	489.521	2.212	30	40	JEEB	
C/N=C1\S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)N1C	409375939	RENYFABYTLXHJY-IRPUWQMBSA-N	454.346	2.219	30	40	JEEB	
Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	8996169	IVCLBPJDODBIKR-XMQIJXBMSA-N	482.928	2.271	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	32635203	ATASGAVSRAFSMK-UQXHKDCTSA-N	499.611	2.220	30	40	JEEB	
C[C@@H](Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])C(=O)O	409409146	SYOPKIKXRHSUEV-ZJRUXDJCSA-N	478.255	2.350	30	40	JEEB	
N#Cc1c(C#N)c(-c2cccc([N+](=O)[O-])c2)n(-c2cccc(S(=O)(=O)N3CCOCC3)c2)c1N	3269818	XDLLSKBBTMLTEQ-UHFFFAOYSA-N	478.490	2.399	30	40	JEEB	
COc1ccc(OC)c(CCNC(=O)Cc2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1	5494138	ADAFUUHUDAGFNE-PZJWPPBQSA-N	489.619	2.095	30	40	JEEB	
CN(C)c1ccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	13681517	BIEDCAJMZLHPNA-PWQQTYEBSA-N	459.549	2.397	30	40	JEEB	
C[C@@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C#N)cc1	14138873	HTBPDCBOYSENFV-DNVCBOLYSA-N	485.518	2.053	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2	20231367	SBAXCSBQDUBTJU-JOCHJYFZSA-N	465.506	2.153	30	40	JEEB	
C[C@@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(Cc2ccc(C#N)cc2)CC1	22798710	GMZCJXRDBOUOMJ-HNNXBMFYSA-N	459.472	2.237	30	40	JEEB	
COC[C@H](C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccccc4F)CC3)c(C#N)c21	25463667	PEQRYRSLNBKYPE-AWEZNQCLSA-N	490.543	2.056	30	40	JEEB	
Cc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)c1cnc2c(c1)c(O)nc(=O)n2C	581958453	BDRJZTQHARCATF-UHFFFAOYSA-N	464.463	2.202	30	40	JEEB	
C[C@@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)/N=C2/NCCS2)n1C	9304187	RNSDZVWJOWLPIO-SNVBAGLBSA-N	483.417	2.380	30	40	JEEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N(C)C	9661982	ZMWJZZMHZKWVGP-CIAFOILYSA-N	464.500	2.081	30	40	JEEB	
N#CCn1c(CN2CCN(CC(=O)N3CCCC3)CC2)nc2scc(-c3ccccc3)c2c1=O	22787139	KMAPRWNEMJNZEA-UHFFFAOYSA-N	476.606	2.389	30	40	JEEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	32634528	KZMVKQHUGOAEQH-JUZUYHRRSA-N	490.003	2.475	30	40	JEEB	
N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	100988658	UTYZJHATKHGNBL-DIWVDQHVSA-N	472.482	2.220	30	40	JEEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C)C3)cc1	3006945	VRTUOPHLLQGOQY-UHFFFAOYSA-N	474.608	2.450	30	40	JEEB	
N#Cc1ccccc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1	9495022	AOIUGINEQLWPOA-UHFFFAOYSA-N	485.547	2.360	30	40	JEEB	
CC1(C)OC[C@]23C=CC(=O)[C@@]12C(=O)[C@@H](O)[C@]1(C)[C@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	100070753	IUXAGRKMQRVAMG-BJYCNJMOSA-N	468.502	2.302	30	40	JEEB	biogenic,in-vitro
Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)c2ccccc2F)CC1	95346047	PMLVRDIBUQFBJU-WGOQTCKBSA-N	480.500	2.398	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	102704245	PUAHSSGMDPQGAD-DLBSFMOSSA-N	461.517	2.144	30	40	JEEB	
COc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1	5956437	SLEOZLDFZRWZEA-REXSUWBRSA-N	460.512	2.103	30	40	JEEB	
C=CCn1c(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556029	KFTANJIWZVDFNQ-UHFFFAOYSA-N	457.490	2.188	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33702529	ZTBGTYNKSASNMX-INIZCTEOSA-N	488.595	2.432	30	40	JEEB	
O=C(Cn1nnc(-c2ccccc2)n1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	12695009	CIXVFIIKJZUSBU-UHFFFAOYSA-N	453.528	2.230	30	40	JEEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1	257198370	FEBLZLNTKCEFIT-ZBJCDGKPSA-N	452.494	2.367	30	40	JEEB	biogenic,in-vitro
Cc1nc(N2CCN(C(=O)C(=O)NCCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	20622657	ZYJBJJPMTOWBML-UHFFFAOYSA-N	461.566	2.121	30	40	JEEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc([N+](=O)[O-])c1	102720630	UHTXMHCZYGRZMU-YDJIHCHBSA-N	453.451	2.349	30	40	JEEB	
S=C(N/N=C/c1ccc(N2CCOCC2)cc1)N/N=C/c1ccc(N2CCOCC2)cc1	1080651	JGHPSJVADTZQOZ-WZGDJCGDSA-N	452.584	2.192	30	40	JEEB	
COc1cc2c(cc1OC)CN(C[C@@H]1Nc3cc(OC)c(OC)cc3C(=O)N1CC#N)CC2	9348412	OZDPDMVNFXJLEZ-HSZRJFAPSA-N	452.511	2.497	30	40	JEEB	biogenic
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c(OC)c1	13085384	CFGICRIEZPTWAL-HSZRJFAPSA-N	493.564	2.435	30	40	JEEB	
C=CCS(=O)(=O)c1ccc(C)c(NCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC)c2=O)c1	28662746	HRUBXKKOPHBQOG-UHFFFAOYSA-N	496.589	2.223	30	40	JEEB	
COc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32508391	CCTUMMZVYLMOIW-ZKACAFABSA-N	483.612	2.207	30	40	JEEB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@@H]2[C@H]2/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]21	104284406	UVZZHCYJZWPTAK-YUYQFKRKSA-N	475.421	2.387	30	40	JEEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC	409125890	AEKHDNGHPNMAIY-KPKJPENVSA-N	473.244	2.433	30	40	JEEB	
CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1cccc(Br)c1	8934171	LDYNTISEXPQSKO-LXGFNABISA-N	458.312	2.187	30	40	JEEB	
CS(=O)(=O)O[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1(F)F	34405649	LIAQHZDWFACWFK-BXWFABGCSA-N	456.419	2.405	30	40	JEEB	
O=C1/C(=N/Nc2ccc3cc(S(=O)(=O)O)ccc3c2)C=C(S(=O)(=O)O)c2cccnc21	100428951	BIQBDHSYQMHHPU-CJLVFECKSA-N	459.461	2.375	30	40	JEEB	in-vitro
N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	2234672	UTYZJHATKHGNBL-GSZSMBBOSA-N	472.482	2.220	30	40	JEEB	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1	8872024	CFOQJUMTPDYPJM-HZHRSRAPSA-N	480.485	2.159	30	40	JEEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252679354	LFHYHJHRXQUQHI-CISWYPQNSA-N	472.582	2.248	30	40	JEEB	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533222	DADOOOYPFQVZKE-FIUJSIBSSA-N	499.608	2.131	30	40	JEEB	biogenic
C=CCOC(=O)N1CCOC[C@H]1Nn1ccc(=O)c(OCc2ccccc2)c1C(=O)OCC	1592055793	JQKMUTXOZXKLOU-IBGZPJMESA-N	457.483	2.128	30	40	JEEB	
CCOc1ccc2nc(NCCCNC(=S)NCCCN3CCOCC3)c(C#N)cc2c1	20151321	JGSHIHUZVQKSFQ-UHFFFAOYSA-N	456.616	2.494	30	40	JEEB	
N#Cc1c(CCCNC(=O)CNC(=O)c2ccc(Br)o2)nn(-c2ccc(F)cc2)c1N	31796533	AQUWVEQECKLZSQ-UHFFFAOYSA-N	489.305	2.300	30	40	JEEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118934148	PZKVVXINSMMEGU-QQIOCSRUSA-N	475.586	2.128	30	40	JEEB	
C#CCSc1nc2cc(C(=O)OC)ccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	1889260059	UPTZVABXVGVQRU-GOSISDBHSA-N	490.541	2.027	30	40	JEEB	
COc1cc2c(cc1OC)CN(C[C@H]1Nc3cc(OC)c(OC)cc3C(=O)N1CC#N)CC2	9433870	OZDPDMVNFXJLEZ-QHCPKHFHSA-N	452.511	2.497	30	40	JEEB	biogenic
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cnn1-c1ccccc1	8860128	ZTRRZFQBBKFCFM-HSZRJFAPSA-N	473.533	2.486	30	40	JEEB	
CNC(=O)/C(C#N)=c1/s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1	13768366	RLQCLBBYIBNOSF-SLBLLINDSA-N	472.482	2.316	30	40	JEEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	32634525	KZMVKQHUGOAEQH-YXDNYIMLSA-N	490.003	2.475	30	40	JEEB	
COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804352	FPQKYSXOXHYYLK-KOMLCTQHSA-N	469.490	2.337	30	40	JEEB	
N#Cc1ccc(C[C@H](NS(=O)(=O)c2ccc(I)cc2)C(=O)O)cc1	4489562	PGHNYYIUTHTLER-HNNXBMFYSA-N	456.261	2.137	30	40	JEEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21	40159082	VHTDWSOVMFHEBA-OPAMFIHVSA-N	462.572	2.272	30	40	JEEB	
C=CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c2ccccc21	102566377	OFZRXVMZYOLWRA-KEXKVVAXSA-N	476.485	2.213	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1F	408958251	VJBWRBPLKOPOKE-GKIICUKPSA-N	486.500	2.346	30	40	JEEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OC)c1	409281499	MOQIZNPMLWOCTQ-UHFFFAOYSA-N	459.300	2.476	30	40	JEEB	
COC(=O)[C@H]1[C@H](C(=O)OC)[C@@]2(OC(c3ccccc3)=CC2=O)[C@]12OC(c1ccccc1)=CC2=O	8385807	OBLAAFXTCWDHCU-SAZLYLDSSA-N	460.438	2.337	30	40	JEEB	
COc1ccc(CCN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32503646	KMEYWEDVAKYYDZ-TZMHZFMESA-N	497.639	2.250	30	40	JEEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102928522	AGZHIRUEZSNZMK-MOBKVPTQSA-N	480.517	2.236	30	40	JEEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)o2)cc1	138156381	GKMKBWOQAUPCJX-DOTOQJQBSA-N	465.535	2.249	30	40	JEEB	
CN(CCCc1n[nH]c(N)c1C#N)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1	13061959	OASLRIKOBKEVLE-UHFFFAOYSA-N	452.540	2.393	30	40	JEEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCO3)=C(O)C(=O)N1CCN1CCOCC1	6143627	GQGCXNBWNDHSBQ-QFIPXVFZSA-N	466.490	2.334	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	9425255	CFAHFGMWIBBXSQ-GOSISDBHSA-N	457.395	2.090	30	40	JEEB	
N#CC1(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)CCCC1	12915215	DNVIIHXGYKRFBX-LJQANCHMSA-N	473.526	2.211	30	40	JEEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1Br	408594977	VEIJHOGQTACXNF-IZZDOVSWSA-N	458.062	2.201	30	40	JEEB	
Cc1ccccc1OC[C@H](O)Cn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	9144912	FSMRZQDBIVFBIZ-FVWOBLMASA-N	482.928	2.271	30	40	JEEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c2ccccc21	9209857	WBSHJQBYBQGSJS-VWLOTQADSA-N	464.474	2.203	30	40	JEEB	
COCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9304294	HKWGPKXJCQEPFS-SZXQPVLSSA-N	472.461	2.433	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc2C1=O	12924074	ZNWSHAPHTDCJEY-UHFFFAOYSA-N	473.938	2.269	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c(OC)c1	13691385	BLRWSLPPBXNJDD-OAQYLSRUSA-N	453.495	2.009	30	40	JEEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	14232013	XRONQNRHKILKEV-MRXNPFEDSA-N	452.536	2.402	30	40	JEEB	
N#Cc1ccc(CN2CCN(CC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	22804123	QOMDEKDCTRVMCL-HSZRJFAPSA-N	458.628	2.024	30	40	JEEB	
Cc1ccc(CS(=O)(=O)NC(=O)C2(C)CCN(c3nc4c(cc3C#N)C(=O)OC4)CC2)cc1	1772572855	UDMPNYKEHCRGIV-UHFFFAOYSA-N	468.535	2.185	30	40	JEEB	
Cc1ccccc1OC[C@H](O)Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	8996168	IVCLBPJDODBIKR-LHSRNITLSA-N	482.928	2.271	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OCCCO4)CC2)cc1	9725792	OUADTRPLLFSICZ-WEVVVXLNSA-N	453.520	2.266	30	40	JEEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)c2ccccc21	9742911	LNJHAOXANFRLOW-SANMLTNESA-N	473.485	2.352	30	40	JEEB	
CN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)S(=O)(=O)c1cccs1	14244661	LMICFXZADQZJFF-UHFFFAOYSA-N	484.625	2.258	30	40	JEEB	
COc1ccc(CCNC(=O)Cc2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c(OC)c1	15941316	RVTCWISCSCVVHY-TZIWHRDSSA-N	489.619	2.095	30	40	JEEB	
C=C1[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1C(=O)N1CCN(Cc2ccccc2)CC1	19902356	JDZWDNVRRQJKBZ-UIOOFZCWSA-N	458.606	2.477	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	20561781	LHCKTGMCVTXVKC-FOPRYUNUSA-N	457.479	2.218	30	40	JEEB	
COc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	32634470	KLAUTSAKWOXJID-YIAMGWMBSA-N	469.585	2.211	30	40	JEEB	
C[C@@H](NC/C(O)=N/c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccco1	82061338	WFQAZNGBCNJHOI-QGZVFWFLSA-N	478.571	2.076	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	102929090	QMLZKLIPWOWJRR-JBCNATCCSA-N	456.495	2.441	30	40	JEEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/Nc1ccc([N+](=O)[O-])cn1	408742965	UKJSLEHCIFALPY-KEGHGJGQSA-N	463.273	2.214	30	40	JEEB	
Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)n(Cc2ccccc2)c1C	22797038	XJYIRVAIDKFZKK-UHFFFAOYSA-N	462.598	2.203	30	40	JEEB	
C=CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12	38486849	TWWCWBBZWXUWHF-UHFFFAOYSA-N	492.511	2.161	30	40	JEEB	
COc1cccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1OC	9139584	PEIZJBUOGDRGOW-DEDYPNTBSA-N	450.473	2.079	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1C	9353091	ZUWRZGHOROUGHD-QOJBNDRUSA-N	471.510	2.073	30	40	JEEB	
CCOCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccco2)c(=O)n1-c1ccc(C)cc1C	12566746	LJWUDGPXTMRZTJ-ZJTSRVKDSA-N	451.548	2.155	30	40	JEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	9356838	BLZSCKMYRSAYJS-MOBKVPTQSA-N	468.481	2.351	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1	23718175	HLLSHXSEAIIBOT-UHFFFAOYSA-N	474.627	2.110	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)c1=O	38652736	GORQWDJLVFJGMI-UHFFFAOYSA-N	450.451	2.473	30	40	JEEB	
COc1ccc(/C=N/[C@@H]2[C@@H](OC)O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H]2OS(C)(=O)=O)cc1	95851234	IQGXVJWECOFTEP-MVZYDEBKSA-N	477.535	2.313	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	102865002	LFXCSCLVTRYACO-MOBKVPTQSA-N	452.507	2.458	30	40	JEEB	
COCCN(CCOC)C(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1	585293512	IJPOBGSIOISKRT-MRXNPFEDSA-N	459.576	2.115	30	40	JEEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1	12750762	ZFNMRJQLWLRDES-UHFFFAOYSA-N	496.636	2.258	30	40	JEEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN2CCOCC2)c1	20309501	UZBFQSYGMRMBRP-QFIPXVFZSA-N	468.506	2.320	30	40	JEEB	
C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O	21655797	GLOMQSJXVGDYCY-UHFFFAOYSA-N	471.539	2.062	30	40	JEEB	
COc1cccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102927399	NUFJXVJKESZMHC-MRJHHRETSA-N	467.522	2.243	30	40	JEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)c1	11351935	IDDUEXMLNBRJGW-UHFFFAOYSA-N	477.498	2.306	30	40	JEEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3cccc(Br)c3)NC(=O)N2)CC1	67286223	ZCMQMAZBMXOMGE-IBGZPJMESA-N	463.376	2.424	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1	9812369	IWAHRPAXNFATGC-ZHACJKMWSA-N	492.601	2.343	30	40	JEEB	
CN(Cc1ccccc1N1CCOCC1)C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12775823	XCMPGIJQYKWBRU-UHFFFAOYSA-N	482.606	2.454	30	40	JEEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	8818351	SMZCUAVEKDZEIK-NRFANRHFSA-N	461.522	2.257	30	40	JEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	8825872	FVROBBQYKFNZDS-UHFFFAOYSA-N	468.988	2.044	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C	102541062	ZDSAHPPZUNMTES-WENBPLFZSA-N	470.482	2.310	30	40	JEEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	12876066	WVSVAJGDZIWYBX-WFLBVZAHSA-N	460.523	2.406	30	40	JEEB	biogenic,in-vitro
CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1	9663683	HNLXJOJMGUCMSM-UHFFFAOYSA-N	465.915	2.461	30	40	JEEB	
COc1cccc(N2CCN(C(=O)c3cccc(/N=C4/N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)c1	9860429	RXXSMMGUQFCHNV-RTWAWAEBSA-N	486.619	2.147	30	40	JEEB	
BrC(/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)=C/c1ccccc1	13108381	VOIWWGCVDFCTAW-RTMICUHXSA-N	474.363	2.379	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	102558049	JINILXIAMWRGMF-JLBUNGTFSA-N	458.467	2.397	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1C	102929005	WUYJQSHTSRHQGX-PGVNHDJNSA-N	485.537	2.419	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1	408955293	QHRMVUBRMGDVCY-OYHJGKDFSA-N	468.510	2.207	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)c1C	4040408	MLTUKIOALZBBTM-JOCHJYFZSA-N	497.548	2.337	30	40	JEEB	
CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)c1C	9619483	IKILJWDAKSRBKE-UHFFFAOYSA-N	490.538	2.074	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c(O)c1	20309494	PLJUSRCXLJBCLR-QHCPKHFHSA-N	498.532	2.329	30	40	JEEB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2CCN(c3oc(C4CC4)nc3C#N)CC2)c1	29241777	FYKFLZZOGGDGJV-UHFFFAOYSA-N	486.598	2.215	30	40	JEEB	
CC[C@H](C)C(=O)O[C@@]12[C@@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@@H](C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C	72320301	LJNNQVFOVQWDMN-NHVMBNEOSA-N	490.593	2.098	30	40	JEEB	biogenic,in-vitro
COc1ccc(/C=C2\C(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)/C(=N\C(C)=O)N2C)cc1OC	104302011	BCBYRGIBXNMMSF-OAXLEAAGSA-N	475.457	2.407	30	40	JEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(C)C)cc1	8921646	FBVCIOVCLFMMPY-FQEVSTJZSA-N	483.521	2.345	30	40	JEEB	
CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21	9359847	AWIQLOBTIORRMB-KEXKVVAXSA-N	479.533	2.253	30	40	JEEB	
CCOCCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	12558750	BIKQIVCKTSVJLW-MFKUBSTISA-N	462.510	2.485	30	40	JEEB	
C(=N\Nc1nncn1/N=C/c1ccc(N2CCOCC2)cc1)\c1ccc(N2CCOCC2)cc1	33395587	WBRGKJLIIPBGPM-QGDAOSHXSA-N	460.542	2.280	30	40	JEEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21	40159083	VHTDWSOVMFHEBA-ZHRRBRCNSA-N	462.572	2.272	30	40	JEEB	
COC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1OC	409354030	WYHTXOILZPFCFI-UHFFFAOYSA-N	462.256	2.307	30	40	JEEB	
COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1	4162573	NLIBXBYVZQYWFF-UHFFFAOYSA-N	456.458	2.452	30	40	JEEB	
COc1cccc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	9672263	CIHMQYLYCGWZOK-UHFFFAOYSA-N	497.602	2.378	30	40	JEEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311024	QACKXSPAYUROSD-ATFOBUCTSA-N	486.877	2.061	30	40	JEEB	
C=CCc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC	224461503	IBMDLPLDICNOHK-UHFFFAOYSA-N	460.552	2.253	30	40	JEEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1C	8833967	ZOPKXOPDQLBDIC-NRFANRHFSA-N	482.537	2.114	30	40	JEEB	
C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)Nc1ccc(C#N)cc1	9093333	RCLYRMUBLKNYPZ-HNNXBMFYSA-N	483.550	2.198	30	40	JEEB	
O=C(COC(=O)c1ccccc1NCCO)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	9162806	BWCNXJSLYZDXLC-UHFFFAOYSA-N	488.566	2.137	30	40	JEEB	
C=CCOC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)OCC=C)C2=O)SC1=S	8765861	MOPLANLKFDKOHQ-BUHFOSPRSA-N	486.618	2.157	30	40	JEEB	
CCOC(=O)[C@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	13408058	LJNCRMQIEZEHFK-HJUPKNEGSA-N	491.356	2.373	30	40	JEEB	
O=C(c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(Cc2ccccc2)CC1	20617976	JDVKARMBPHDGTN-LEWJYISDSA-N	470.620	2.134	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	32503788	HAIRXSXXLQPTGQ-SQMCUVOGSA-N	474.004	2.462	30	40	JEEB	
COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1	13691744	YLUZLSARJAAKKF-OAQYLSRUSA-N	452.511	2.013	30	40	JEEB	
C=CCn1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556076	KADSJTPZYUHKQP-UHFFFAOYSA-N	486.525	2.004	30	40	JEEB	
CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)N1C	104302321	MRRANXGACBMQEC-JLIVZIOVSA-N	460.402	2.298	30	40	JEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1	12532483	ROTFXNDLVTWESQ-UHFFFAOYSA-N	490.588	2.345	30	40	JEEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	32634527	KZMVKQHUGOAEQH-JHIQSCMMSA-N	490.003	2.475	30	40	JEEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1	102694375	VUECJBMJNZXFTI-MRJHHRETSA-N	466.490	2.228	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102876831	CYXBAYSAXVEZMW-MOBKVPTQSA-N	467.522	2.243	30	40	JEEB	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1OC	9470770	DTIPANJSQHCEMN-HXUWFJFHSA-N	472.450	2.199	30	40	JEEB	
N#Cc1cccc(S(=O)(=O)N(CCc2nnc3ccccn23)S(=O)(=O)c2cccc(C#N)c2)c1	13112612	OUHNWUXYQMZOLS-UHFFFAOYSA-N	492.542	2.095	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)c(O)c1	20309544	XXBIBSIIMACCTN-QFIPXVFZSA-N	468.506	2.320	30	40	JEEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@H](COS(=O)(=O)c3ccc(C)cc3)CO2)cc1	1685064	ZWQHYTBRRKEKBF-HDICACEKSA-N	456.538	2.198	30	40	JEEB	
COCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc3c(c2)OCCO3)cc(C#N)c1=O	2641863	AMGBHTHJQDHJNU-UHFFFAOYSA-N	489.484	2.386	30	40	JEEB	
COc1ccc2c(CCN/C(=N\C(=O)CSc3nnnn3C)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758610	HHYJFEHXBQWMQQ-UHFFFAOYSA-N	494.585	2.026	30	40	JEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccncc1	9333806	JVMNDSLNAWVRJN-NHFXJNLRSA-N	452.467	2.134	30	40	JEEB	
N#Cc1ccc(CN2CCN(C(=O)CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)CC2)cc1	23817607	DKVSWTBUVBSLQC-UHFFFAOYSA-N	488.375	2.055	30	40	JEEB	
Cc1nc(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(C#N)c(C)c1C	32672352	ZEWJKMIMIVNKAP-NRFANRHFSA-N	466.563	2.481	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	102929091	QMLZKLIPWOWJRR-MRJHHRETSA-N	456.495	2.441	30	40	JEEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	1505839966	VTGHVUPSOXVRDK-HSELDNCXSA-N	473.510	2.399	30	40	JEEB	
COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1OC	9375083	FQBGUOPYKVEAQP-FQEVSTJZSA-N	472.450	2.199	30	40	JEEB	
COc1cccc(N2CCN(C(=O)c3cccc(/N=C4\N[C@@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1	9860431	RXXSMMGUQFCHNV-NHCUHLMSSA-N	486.619	2.147	30	40	JEEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@]34C(=O)N(C)c3ccccc34)ccc2O1	24147526	CBOPKVNDMSHUPQ-PVPMGCCUSA-N	461.518	2.281	30	40	JEEB	
N#CCn1nc2n(Cc3ccccc3)c(=O)c3ccc(C(=O)NC4CCCCC4)cc3n2c1=O	45943672	BLHGJZOPPHSMSB-UHFFFAOYSA-N	456.506	2.445	30	40	JEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	102739109	MKFFVEIHAHFKAJ-YDJIHCHBSA-N	458.946	2.444	30	40	JEEB	
C=CCSc1nnc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1	224919530	CUVGEGVJXKMPMH-UHFFFAOYSA-N	459.531	2.138	30	40	JEEB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1Sc1ccccc1C#N	9245458	KHARBKIUBDWVCF-QGZVFWFLSA-N	457.577	2.475	30	40	JEEB	
COc1cc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc(OC)c1OC	22785350	QVFQDJUKGYKVJE-NDENLUEZSA-N	470.522	2.144	30	40	JEEB	
C=CCOC(=O)c1sc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)nc1C	27985792	KHNGXZWKCQVXCD-ZDUSSCGKSA-N	464.569	2.482	30	40	JEEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311023	QACKXSPAYUROSD-UTKLWERWSA-N	486.877	2.061	30	40	JEEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1cccc(C(=O)O)c1	1655573	XDOAYAFVRUOMKQ-PXLXIMEGSA-N	498.579	2.203	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c1C	8934763	QTYPSBGVWAJKLC-HXUWFJFHSA-N	471.510	2.312	30	40	JEEB	
CC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)c2C#N)C1	10187034	RPXXFPAOHRJAHQ-HNNXBMFYSA-N	464.594	2.378	30	40	JEEB	
COc1cc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc(OC)c1OC	12888328	UUHKXVZEVGMDOD-ZMOGYAJESA-N	460.439	2.364	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c(O)c1	20309446	JRXOAFZIDJKICB-NRFANRHFSA-N	453.495	2.096	30	40	JEEB	
C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccc(OC)c(OC)c2)c1=N	101088408	VCTNYZLODUXUPE-UHFFFAOYSA-N	459.506	2.304	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccc(OC)c1	408951163	MTRFQCSWXCLJQH-ASVXZCSJSA-N	498.536	2.216	30	40	JEEB	
CC/N=C1\S[C@@H](C(=O)Nc2ccccc2)CC(=O)N1CCc1ccc(S(N)(=O)=O)cc1	13424063	GSBJYDUBUVCXBW-GLEDVZQVSA-N	460.581	2.225	30	40	JEEB	
CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2ccc3c(c2)OCO3)N1C	104302336	HMFFAKDEDRZZJF-JGQZRXDASA-N	459.414	2.119	30	40	JEEB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	9730930	GMHNBUBUPLGECV-DEOSSOPVSA-N	468.477	2.181	30	40	JEEB	
N#CCSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O	13028823	GFPXMZNEBCINQZ-UHFFFAOYSA-N	474.564	2.203	30	40	JEEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	14249761	APHOGLZYGLPMJF-UKRRQHHQSA-N	463.585	2.444	30	40	JEEB	
CN(CC(=O)Nc1cccc(I)c1)S(=O)(=O)c1ccc(C#N)cc1	24432999	JHUGXUNITXHECS-UHFFFAOYSA-N	455.277	2.422	30	40	JEEB	
CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)[C@]2(C(=O)OC)N2CCOCC2)cc1	102540115	XFODXOXWVLUPIM-LOMRAVHASA-N	466.490	2.172	30	40	JEEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(O)c3)ccc2O1	102664814	HUDXMGLAYWAIDP-LEQIOXTRSA-N	464.518	2.470	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c(OC)c1	102735957	GLBUNCLXOJWELE-MOBKVPTQSA-N	452.507	2.458	30	40	JEEB	
O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)N1CCOCC1	409407268	SXYKOHDXMYSGIM-KODHJQJWSA-N	478.332	2.372	30	40	JEEB	
COc1ccc(-n2nnc3c(=O)n(C/C(O)=N/c4ccc5c(c4)OCCO5)cnc32)cc1OC	8903884	ITBXWXKIFFJULD-UHFFFAOYSA-N	464.438	2.054	30	40	JEEB	
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N3CCOCC3)ccc21	22734055	AUJNDQCGCJUWIX-QFIPXVFZSA-N	467.957	2.332	30	40	JEEB	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N(C#N)Cc2ccccc2)[C@@H]1OS(C)(=O)=O	4887156	ZUQUBSYMNMUBGH-WKOLOUIMSA-N	474.535	2.169	30	40	JEEB	
CN/N=C(\C(=O)Nc1ccc(C)c(C)c1)[C@H](C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2nc1O	8653471	GRAXNVGMRWCEGC-HIXYUITPSA-N	466.454	2.331	30	40	JEEB	
Cn1c(N/N=C/c2ccncc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C	9470851	QYFOKXACFRTLQK-FOKLQQMPSA-N	468.315	2.086	30	40	JEEB	
C=CCn1c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)nnc1-c1cccnc1	12584656	BABXJWMDODJZDT-UHFFFAOYSA-N	455.544	2.150	30	40	JEEB	
Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)NCCCc1[nH]nc(N)c1C#N	16097285	NDDOEMRVCGODSD-UHFFFAOYSA-N	453.553	2.421	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c(O)c1	20309539	AOMXRSIPMGRDMH-NRFANRHFSA-N	483.477	2.220	30	40	JEEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32502819	OWZFIVQBUZUXBP-JLBSRVSVSA-N	482.628	2.269	30	40	JEEB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=NN3CCOCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	252677993	CERLQMOZFXRTGG-RHNCHTQUSA-N	488.625	2.017	30	40	JEEB	biogenic
C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)NC4=NCCC4)cc3)cc2C1=O	25049926	PAUNGAHDSUVQFY-UHFFFAOYSA-N	452.492	2.192	30	40	JEEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)cc(I)c1OCC(=O)OC	409332983	SZCRBDWRVDTRMJ-FMQZQXMHSA-N	494.332	2.436	30	40	JEEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(Br)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213	3624816	YDJDEKMYHFENAA-GGAORHGYSA-N	486.318	2.137	30	40	JEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H]3CCS(=O)(=O)C3)C[C@H]1C)C2=O	604404738	JTNARSCGDUEYGI-IDFMNXDXSA-N	469.943	2.188	30	40	JEEB	biogenic
CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1	6577933	VGFIKAGLGYIDNO-IRXDYDNUSA-N	486.015	2.245	30	40	JEEB	aggregator
C=CCN1C(=O)/C(=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2[C@@H](C)c2ccccc2)c2ccccc21	8926270	OOLQBQBAGRGZNR-LWJXRXAUSA-N	469.505	2.381	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1	9375001	ACDCCZUFTXDRNZ-ZHHPLPSFSA-N	480.517	2.220	30	40	JEEB	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(N)=S)cc2Br)cc1	15224634	MNNDIVIMXVXPDN-DJKKODMXSA-N	471.358	2.342	30	40	JEEB	
C=C1[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1C(=O)N1CCN(Cc2ccccc2)CC1	21487214	JDZWDNVRRQJKBZ-CLJLJLNGSA-N	458.606	2.477	30	40	JEEB	
C=CCN(CC(=O)Nc1ccc(OC)c(S(=O)(=O)N(C)C)c1)S(=O)(=O)c1cc(C)ccc1C	32810328	XXKGIPJFNWIHSL-UHFFFAOYSA-N	495.623	2.378	30	40	JEEB	
C=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(S(C)(=O)=O)ccc21	101042165	BYSSJUYNEKTIEZ-VXPUYCOJSA-N	450.563	2.437	30	40	JEEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1	102742480	DTEGWDLEKAXVTF-YDJIHCHBSA-N	457.914	2.498	30	40	JEEB	
Cc1c(C#N)c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)n(Cc2ccco2)c1C	102910000	AEQUPTVQWREWMO-HDICACEKSA-N	466.494	2.275	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c1C	8897428	CHJKOKRHMVCFJG-JOCHJYFZSA-N	497.548	2.337	30	40	JEEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1C	8833966	ZOPKXOPDQLBDIC-OAQYLSRUSA-N	482.537	2.114	30	40	JEEB	
CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	101138775	MKWRBOCGIQFSER-CDJZJNNCSA-N	459.536	2.020	30	40	JEEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(OC)c1	102884807	XISMQIFVDIUECZ-MRJHHRETSA-N	488.562	2.404	30	40	JEEB	
COC(=O)C[C@@H](C1=C(O)c2ccccc2C(=O)C1=O)c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C	230482934	RGDYBDZDRUEEGS-RHSMWYFYSA-N	472.519	2.241	30	40	JEEB	
C=CCc1cc(C(=O)OC)cc(OC)c1OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9671425	YQKJEMQOKDSUKH-UHFFFAOYSA-N	475.519	2.450	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(CC(C)C)[C@@H]3CCS(=O)(=O)C3)nc12	12515336	VCXFQAUPMWWEFJ-MRXNPFEDSA-N	461.613	2.469	30	40	JEEB	
CCCn1c(N2CCN(C(=O)c3cccc(C#N)c3)CC2)nc2cc3c(cc2c1=O)OCCO3	28555951	OINSKQVDAWDEDA-UHFFFAOYSA-N	459.506	2.412	30	40	JEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	102859708	QHJJTRYDEJDSKP-IAMBOQNYSA-N	461.522	2.182	30	40	JEEB	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc(C(=O)N2CCNC(=O)C2)cc1	604418453	DTGPPIKVXQLBGM-UHFFFAOYSA-N	459.531	2.099	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(Cc4ccccc4Cl)C3)CC2)cc1	10452025	XVVNDSKDOKEFED-IBGZPJMESA-N	486.981	2.093	30	40	JEEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1	14249768	APHOGLZYGLPMJF-ZFWWWQNUSA-N	463.585	2.444	30	40	JEEB	
CCOc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309287	JDXMCFNPSSHJGU-BEDPTPRDSA-N	469.585	2.211	30	40	JEEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1	102742477	DTEGWDLEKAXVTF-NHFXJNLRSA-N	457.914	2.498	30	40	JEEB	
CCOC(=O)Cn1cnc(/N=C2\S[C@@H](CC(=O)OC)C(=O)N2c2ccccc2)c1C(=O)OCC	8695020	LBRXMZUFVSXHFM-QEMJGJMLSA-N	488.522	2.322	30	40	JEEB	
COc1ccc(CCN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302684	XQWNMAVUZPDZGB-SFEJASTKSA-N	460.577	2.414	30	40	JEEB	
C=CCN1C(=O)/C(=C/c2cc(I)cc(OC)c2OC)C(=O)NC1=S	408902246	GJPXMRGUWWYBDK-YRNVUSSQSA-N	458.277	2.121	30	40	JEEB	
CC(=O)c1ccc(N2CCN(C(=O)c3ccc(/N=C4/N[C@H]5CS(=O)(=O)C[C@H]5S4)cc3)CC2)cc1	9529965	OWLSVXSKSFQXET-FCHUYYIVSA-N	498.630	2.341	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)c(OC)c1	13686737	CRVHJHBWZWVGAJ-NRFANRHFSA-N	453.495	2.009	30	40	JEEB	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1	3664522	JJXNEZHWCGTJMM-LJQANCHMSA-N	498.517	2.196	30	40	JEEB	
C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc2c(c1)OCCO2	12734711	HLCOTBDCEXPYJM-MRXNPFEDSA-N	456.524	2.107	30	40	JEEB	
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)n1C[C@@H]1CCCO1	35362596	GMSHCIKWDLMBPT-NRFANRHFSA-N	470.595	2.345	30	40	JEEB	
Cc1ccc(-n2c(=O)/c(=C/c3ccccc3Br)s/c2=C(/C#N)C(N)=O)c(C)c1	96793250	YMBPWRHUQZCSPL-RSGUYIPQSA-N	454.349	2.267	30	40	JEEB	
CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)/N=C1/NCCS1	9304180	JVDQUTHNRGJCRM-UHFFFAOYSA-N	483.417	2.302	30	40	JEEB	
Cc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)n2)cc1	18947558	YBCOUGXDLUWSFS-UHFFFAOYSA-N	465.535	2.382	30	40	JEEB	
C=CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(S(C)(=O)=O)ccc21	101041917	JZOQXSQRSNVGKS-VXPUYCOJSA-N	450.563	2.437	30	40	JEEB	
C/C=C(\C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@H]2C(C)(C)[C@@]21OC(C)=O	253390601	PCASZNXKLGTEGB-PAFYERMTSA-N	488.577	2.018	30	40	JEEB	biogenic,in-vitro
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c2ccccc21	9324668	CSCYWQDMJCLUBN-SANMLTNESA-N	476.485	2.369	30	40	JEEB	
C=CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21	9403625	NPEDVTZSUWKHFI-FSLHIAPTSA-N	491.544	2.419	30	40	JEEB	
CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)OCC)c(OCC)c1	33736985	GXNJJBGBRWSHFQ-DJKKODMXSA-N	479.340	2.450	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1OC	102510312	CCCYCHHHIHVGQS-HOGKFDNTSA-N	467.522	2.243	30	40	JEEB	
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC	102959718	PMJRDOLOFVKHQJ-NZSCJIQFSA-N	456.524	2.468	30	40	JEEB	
CCOc1ccc(/C=N/OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	13136780	VBIBWTBEXUHMFM-HZHRSRAPSA-N	477.539	2.104	30	40	JEEB	
Cc1ccc(NC(=O)[C@H](C)N(C)Cc2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1	26324794	AQVGBHSRVKHIGE-SFHVURJKSA-N	456.568	2.347	30	40	JEEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319166	UIMIOOBACKOLPQ-ABUFQMGBSA-N	453.586	2.307	30	40	JEEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccnc1SCC(=O)N[C@@](C)(C#N)C(C)C	10021709	BWUDEXSUESZELV-VXKWHMMOSA-N	459.572	2.439	30	40	JEEB	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	10453617	WZTNNKNOUSWUEL-GOSISDBHSA-N	462.572	2.038	30	40	JEEB	
CN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)S(=O)(=O)c1ccc(Cl)s1	36339707	LKBPGPWRSRYALE-UHFFFAOYSA-N	491.016	2.131	30	40	JEEB	
COc1ccc(OC)c(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1	26440936	FBATUWHIUNETKB-QHCPKHFHSA-N	479.581	2.420	30	40	JEEB	
C#C[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H]1OC(C)(C)O[C@@H]1[C@@H]1COC(C)(C)O1	4946662	RTSOYJNCANRTQG-LTIDMASMSA-N	450.400	2.333	30	40	JEEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)c1	9471394	HPTOUDCQEARVAU-FQEVSTJZSA-N	472.450	2.199	30	40	JEEB	
C=CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(N2CCOCC2)cc1	9669555	APOIHBSSVZQASU-UHFFFAOYSA-N	493.608	2.425	30	40	JEEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	32508231	OIAYOIHUMVLXAM-AHUWTGMKSA-N	460.533	2.268	30	40	JEEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	103388704	ZOHUYBWKUIEKEG-UHFFFAOYSA-N	474.539	2.173	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1	408955277	QHRMVUBRMGDVCY-GFODGPHOSA-N	468.510	2.207	30	40	JEEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(I)c1O	1529453789	XEBQSHOECVJCGY-YUJVAMCHSA-N	464.259	2.392	30	40	JEEB	
C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2scc(-c3ccccc3)c2c1=O	3269153	ZRMFNQJRTJEWFA-UHFFFAOYSA-N	495.586	2.266	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1	6143456	COBYIONQKKSQJM-UHFFFAOYSA-N	455.540	2.319	30	40	JEEB	
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)C1=O	14094980	MQFQPOJDOBVWDN-XMMPIXPASA-N	497.577	2.039	30	40	JEEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@@H]1CCS(=O)(=O)C1	24829161	SHCJLUHXXIEDKT-CHWSQXEVSA-N	451.530	2.394	30	40	JEEB	
Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCO)n1	28970152	YVBOXQAMDNUBQA-UHFFFAOYSA-N	477.583	2.221	30	40	JEEB	
CCOc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1	2639311	NYIWVWVCKDGNBC-UHFFFAOYSA-N	451.888	2.071	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	9424583	HSMGSFZLAHHQBI-SFHVURJKSA-N	457.395	2.090	30	40	JEEB	
Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	14121878	DQSKIDMVUHFRLD-UHFFFAOYSA-N	475.578	2.376	30	40	JEEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N(C)CC(=O)N3CCN(C)CC3)c(=O)oc2c1	20591683	XWUWQJNBKASERG-UHFFFAOYSA-N	455.555	2.221	30	40	JEEB	
N#CC1(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)CCCC1	23864710	CWJUJBSMWMCUCQ-UHFFFAOYSA-N	458.563	2.461	30	40	JEEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cnn1-c1ccccc1	102931430	IHZLDOXLZVOAPR-AYWGPLOBSA-N	473.533	2.330	30	40	JEEB	
NC(=O)C(=N/Nc1cc(S(=O)(=O)O)ccc1Cl)/N=N/c1cc(S(=O)(=O)O)ccc1Cl	104226480	OLFZUACQMFUNDZ-ZSTRDAJGSA-N	496.310	2.481	30	40	JEEB	
O=C1NC(=S)NC(=O)C1=NNc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl	9283094	NNIHFQYXTMYODO-UHFFFAOYSA-N	472.335	2.093	30	40	JEEB	
CCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	250825882	NNNCCZODQRUEHT-MHMIHQHRSA-N	473.563	2.410	30	40	JEEB	biogenic
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)cc1	9712679	DICHTJCGVAUKEG-UHFFFAOYSA-N	452.536	2.490	30	40	JEEB	
COc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	12761813	BOLAPZIDUYOUQO-UHFFFAOYSA-N	470.595	2.312	30	40	JEEB	
O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	16044780	PDWHCXOUUXMENO-UHFFFAOYSA-N	453.524	2.355	30	40	JEEB	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(N)=O)c1	2652851	SUZNYLHBTIMFIY-UHFFFAOYSA-N	485.440	2.438	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1OC	6499093	OHDYUTYXXYIQBQ-NRFANRHFSA-N	453.495	2.009	30	40	JEEB	
C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O	9003915	OHCMNVKEYJRLDG-AWEZNQCLSA-N	455.627	2.389	30	40	JEEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@H](COS(=O)(=O)c3ccc(C)cc3)CO2)cc1	104376502	ZWQHYTBRRKEKBF-ROUUACIJSA-N	456.538	2.198	30	40	JEEB	
C/N=C1\S/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)C(=O)N1C	13881083	KXRRUVCILVLZMP-XQCYLAQVSA-N	462.265	2.295	30	40	JEEB	
C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	21668384	GLKHUPSFAOSHMA-LSDHHAIUSA-N	468.576	2.308	30	40	JEEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc(OC)c1OC	12580221	MJADYSOMPVECMJ-FYJGNVAPSA-N	480.499	2.088	30	40	JEEB	
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1C)c1ccccc1	17136074	GUKATGUIVISIMO-QRKUKRBDSA-N	476.537	2.018	30	40	JEEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	9041240	FWYWRCWFWKSGFW-YDJIHCHBSA-N	456.495	2.441	30	40	JEEB	
Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1C#N	15019712	MXAYXMPPWINPCR-UHFFFAOYSA-N	456.553	2.384	30	40	JEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1	102739106	MKFFVEIHAHFKAJ-NHFXJNLRSA-N	458.946	2.444	30	40	JEEB	
O=C(c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ccccc2F)CC1	2699148	JZHMUHUWLUDNNZ-QUCCMNQESA-N	474.583	2.278	30	40	JEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1	13725481	DJPAVNKUNZIRBN-HXUWFJFHSA-N	452.511	2.410	30	40	JEEB	
COC(=O)C(C(=O)CSc1nnc(-c2cccs2)n1CCC(N)=O)=C1Nc2ccccc2N1	14241642	ZOYZCDCYXOJEQG-UHFFFAOYSA-N	484.563	2.465	30	40	JEEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316822	HNFCPUPJEDJRHS-PLUUEUBPSA-N	486.877	2.061	30	40	JEEB	
COC(=O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409408999	SLQRMKXVZFGMOA-KUDNYVPYSA-N	478.255	2.050	30	40	JEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1F	8914096	HYHFJNKUGWOUIV-MRJHHRETSA-N	489.569	2.449	30	40	JEEB	
COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C/c2ccccc2)ccc1O	9470606	DKODTGAAERUVAK-WGXYEJQQSA-N	460.494	2.307	30	40	JEEB	
O=C(COC(=O)CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(F)(F)F	102324631	MQLDNEAGQLFUAE-UHFFFAOYSA-N	490.300	2.224	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102744666	GQXQMKBRWZWCLS-MRJHHRETSA-N	454.527	2.179	30	40	JEEB	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	36371088	ISSQQUKLQJHHOR-QFFLSEKRSA-N	452.494	2.415	30	40	JEEB	
C/N=C1/S/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C(=O)N1C	408929995	QQAQJSDFYWDHHW-VNTGNJGSSA-N	476.292	2.384	30	40	JEEB	
COC(=O)COc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409355502	CRPWFUYCPAQJPC-UHFFFAOYSA-N	462.256	2.307	30	40	JEEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	2489143	KBGBKBLCCBOZIO-AREMUKBSSA-N	479.508	2.257	30	40	JEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c(C)n1	102746819	XJZLHWUILCOJGM-MRJHHRETSA-N	454.502	2.377	30	40	JEEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223114734	SWBMVMIFZLGTEW-NRFANRHFSA-N	478.014	2.474	30	40	JEEB	
CCn1c(SCC(=O)NC2(C#N)CCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	8965566	TUGPWXJBBNQNEY-UHFFFAOYSA-N	477.612	2.122	30	40	JEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCNc3nc[nH]c4ncnc3-4)C[C@H]1C)C2=O	604404564	PPYOBROUUHFSSY-BGJPBQGDSA-N	498.927	2.484	30	40	JEEB	biogenic
CCCCN1C(=O)C(=O)C2=C(c3ccc(Br)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213	3624818	YDJDEKMYHFENAA-FYYLOGMGSA-N	486.318	2.137	30	40	JEEB	
C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)/N=C2/NCCS2)n1C	9304184	RNSDZVWJOWLPIO-JTQLQIEISA-N	483.417	2.380	30	40	JEEB	
COCCNC(=O)C[C@H]1S/C(=N\N=C\c2ccc(OCc3ccccc3)c(OC)c2)NC1=O	9562292	YWMJPNUTUFPVCE-UMFTVLFGSA-N	470.551	2.348	30	40	JEEB	
C=CCOc1ccc(CN(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	8772412	FQQJVVQIKJZKIA-UHFFFAOYSA-N	473.595	2.021	30	40	JEEB	
O=C(COC(=O)c1ccccc1NCCO)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	9162543	JPGSWRCXRAGITI-UHFFFAOYSA-N	488.566	2.137	30	40	JEEB	
O=C1C=C/C(=C(/c2ccc(O)c(S(=O)(=O)O)c2)c2ccccc2C(=O)O)C=C1S(=O)(=O)O	16889919	MWLRLGUCYPNINM-XDHOZWIPSA-N	478.456	2.050	30	40	JEEB	
NC(=O)C(/N=N/c1cc(S(=O)(=O)O)ccc1Cl)=N\Nc1cc(S(=O)(=O)O)ccc1Cl	104226474	OLFZUACQMFUNDZ-UCUGPLMPSA-N	496.310	2.481	30	40	JEEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	118919145	PZKVVXINSMMEGU-BXAKVBEKSA-N	475.586	2.128	30	40	JEEB	
N#Cc1ccsc1NC(=O)COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1	3355575	XKEDZTJNWMMTPQ-UHFFFAOYSA-N	461.443	2.489	30	40	JEEB	
CCCc1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	13656055	VVLKFAUGLPYKSH-UHFFFAOYSA-N	465.554	2.315	30	40	JEEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	37246205	RDVGKWGTBCVDOA-BHNQRHOYSA-N	464.492	2.042	30	40	JEEB	
CCN(CC)C1=CC(=O)/C(=N/Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)C=C1	100795794	MXOHFNOCOCYZDR-LTGZKZEYSA-N	495.535	2.171	30	40	JEEB	in-vitro
CCn1c(COC(=O)c2ccc(C#N)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	10719930	HAMXKFPDNRRSGK-UHFFFAOYSA-N	454.508	2.306	30	40	JEEB	
C[C@H](OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)C(=O)Nc1cccc(C#N)c1	12179131	AJLZKWFOJOXOLY-HNNXBMFYSA-N	466.519	2.290	30	40	JEEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32502821	OWZFIVQBUZUXBP-XWFMMPOZSA-N	482.628	2.269	30	40	JEEB	
COc1ccc(/C=c2/s/c(=C(/C#N)c3nnc4n3CCCCC4)n(-c3ccccc3)c2=O)cc1O	34876285	LUYOWZQMLZWPOU-WSZSTFCWSA-N	485.569	2.482	30	40	JEEB	
NC(=O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409341792	FQQFYNABPSNHNM-UHFFFAOYSA-N	496.115	2.373	30	40	JEEB	
NC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409350900	WEGLWLASGWGCPD-UHFFFAOYSA-N	451.664	2.264	30	40	JEEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3cccc(OC)c3)C2=O)nc2sccc2c1=O	89917232	RIXBIHBPBLSBLU-QFIPXVFZSA-N	499.574	2.243	30	40	JEEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918771	DADOOOYPFQVZKE-CYARTTHCSA-N	499.608	2.131	30	40	JEEB	
CC1(C)OC(=O)C[C@H](O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2[C@H](O)C[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	253388281	ITMCBHIQGZAEPX-MJUBUCAASA-N	488.533	2.090	30	40	JEEB	biogenic,in-vitro
CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(O)nc4ccccc4c3=O)o2)cc1	409355396	CJLQRKNAUMDPLR-UHFFFAOYSA-N	452.448	2.069	30	40	JEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1	24744441	MBTAYZWJHPXSKZ-UHFFFAOYSA-N	462.915	2.122	30	40	JEEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)O	59139919	KYJHETPMWRTMDX-UHFFFAOYSA-N	453.314	2.240	30	40	JEEB	
C=CCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3ccccc3nc21	101063651	CDGURMXVPPZEOS-UHFFFAOYSA-N	459.506	2.304	30	40	JEEB	
CCCCCCCCCCCCCCCC[N+](C)(CCO)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	104177305	LQLPMPVIFCMWKF-XGHLBVCRSA-N	464.708	2.343	30	40	JEEB	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(COC(C)=O)C[C@H](OC(=O)/C(C)=C/CO)[C@@H]12	1083803594	HPWMABTYJYZFLK-WOADKFPBSA-N	462.495	2.096	30	40	JEEB	biogenic,in-vitro
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	14249763	APHOGLZYGLPMJF-DZGCQCFKSA-N	463.585	2.444	30	40	JEEB	
C=CCn1c(N2CCN(C(=O)c3ccccc3OC)CC2)nc2cc3c(cc2c1=O)OCCO3	28556090	WEWVKCUNHLYPGG-UHFFFAOYSA-N	462.506	2.325	30	40	JEEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	102702070	HUUWHALUTPIIJL-ISYIFQNYSA-N	455.488	2.082	30	40	JEEB	
COc1ccc(OC)c(CCNC(=O)Cc2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1	2693577	ADAFUUHUDAGFNE-TZIWHRDSSA-N	489.619	2.095	30	40	JEEB	
C=CCSc1nnc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1	8852959	ZRVQOVCZVGXYQJ-UHFFFAOYSA-N	470.598	2.027	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	32634211	LQPYTFKBYWGHJZ-NWCBFNCISA-N	459.977	2.466	30	40	JEEB	
COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	9041241	FWYWRCWFWKSGFW-NHFXJNLRSA-N	456.495	2.441	30	40	JEEB	
C=CCn1c(C)cc(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c1C	9713958	VDWLNYSXROGNBR-XLIONFOSSA-N	480.970	2.494	30	40	JEEB	
C/C=C/c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(OC)c1	24975011	CMVOUJNHPGNWML-YIEJHSOVSA-N	471.579	2.346	30	40	JEEB	
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3cccc(Cl)c3)c(=O)n2-c2ccc(F)cc2)CC1	32666009	BPTCPRQORCHWCR-DZLBOJMASA-N	496.995	2.359	30	40	JEEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309472	RVTNUOYGEUQJLB-XNONZUHUSA-N	453.586	2.430	30	40	JEEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(=O)O)cc1)C1=C(N2)c2ccccc2C1=O	3646419	DXWWYCHXVXOBGX-KRWDZBQOSA-N	459.458	2.436	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1	16000085	KWAVAGXFHCLGPU-UHFFFAOYSA-N	499.552	2.404	30	40	JEEB	
C=CCn1c(N2CCN(C(=O)COc3ccccc3F)CC2)nc2cc3c(cc2c1=O)OCCO3	28558700	IYSGCMZYBQSTFL-UHFFFAOYSA-N	480.496	2.220	30	40	JEEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(N)=O)c1	2653412	WTNBFNKKUBOAIA-UHFFFAOYSA-N	451.888	2.073	30	40	JEEB	
CCc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5955348	CTCYOPSKCJOLSB-NQQQLTFYSA-N	452.532	2.444	30	40	JEEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	8383688	SFAAIMOVORCZQS-QHCPKHFHSA-N	480.517	2.377	30	40	JEEB	
CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)ccc1OCC(=O)N1CCOCC1	13286398	JQJYMPUEBTUHNH-VULFUBBASA-N	467.526	2.490	30	40	JEEB	
C=CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cnc21	32776959	QGMDRCUEJFPNCA-UHFFFAOYSA-N	465.582	2.064	30	40	JEEB	
CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c2ccccc21	102579583	OWISIZRLLOGWEG-BAVOEBSPSA-N	464.474	2.047	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1OC	8858523	IYBIRJYCHARNGY-JOCHJYFZSA-N	467.522	2.399	30	40	JEEB	
COc1c(I)cc(I)cc1/C=N/n1cnnc1	13477987	XREFUZUWBCPGKW-SYZQJQIISA-N	454.009	2.378	30	40	JEEB	
C=CCn1c(N2CCN(C(=O)c3ccc(OC)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556098	VIMGYASKEODGGH-UHFFFAOYSA-N	462.506	2.325	30	40	JEEB	
C=CCOCCN(CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	101283700	AETADTIBZFQRPC-YRXWBPOGSA-N	496.391	2.441	30	40	JEEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	245229507	AATCKXYDRPXXOH-VVDZRIMGSA-N	467.541	2.227	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	9424582	HSMGSFZLAHHQBI-GOSISDBHSA-N	457.395	2.090	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	32634173	LQALMGXUOHXORD-NUQINZOXSA-N	457.549	2.342	30	40	JEEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311021	QACKXSPAYUROSD-ZAYWPSNGSA-N	486.877	2.061	30	40	JEEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	5202040	GXJISIOPLWMKPJ-AJIIZAQNSA-N	478.519	2.486	30	40	JEEB	
C[C@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(Cc2ccc(C#N)cc2)CC1	22798720	GMZCJXRDBOUOMJ-OAHLLOKOSA-N	459.472	2.237	30	40	JEEB	
C=CCn1c(SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)nc2sc(C)c(C)c2c1=O	36411636	CTFRZOFTVDDUQD-UHFFFAOYSA-N	491.683	2.412	30	40	JEEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(OCC)c(OC)c3)NC(=O)N2)CC1	67286782	YCBMQJDQGPVRPC-QFIPXVFZSA-N	458.559	2.069	30	40	JEEB	
N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	9219059	PYGZVKILBGKXNK-UHFFFAOYSA-N	464.341	2.233	30	40	JEEB	
COc1ccc(OC)c(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9422771	LNHTVJZVQZZTNM-QSIYRIEBSA-N	476.532	2.348	30	40	JEEB	
O=C(c1ccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ccccc2F)CC1	9529971	JZHMUHUWLUDNNZ-AZUAARDMSA-N	474.583	2.278	30	40	JEEB	
C=CCSc1nnc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)s1	225658942	GMWWYUJTSWXUAI-UHFFFAOYSA-N	456.571	2.382	30	40	JEEB	
COc1ccc(NS(=O)(=O)c2ccc(/C(C)=N/NC(=S)NCCN3CCOCC3)cc2)cc1	25462995	HZEGHTKPQQRVOG-JJIBRWJFSA-N	491.639	2.016	30	40	JEEB	
CCOP(=O)(Cc1ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1)OCC	104339335	VLYJACBVBZECPL-UHFFFAOYSA-N	487.533	2.212	30	40	JEEB	
C[C@@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)C1CC1	34886156	BOVJRSFEMXLMFB-SFHVURJKSA-N	489.823	2.217	30	40	JEEB	
CS(=O)(=O)O[C@H](COCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O	100420341	KKTNTHUHISMHRV-WOJBJXKFSA-N	458.554	2.110	30	40	JEEB	
Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	101310792	VMKOPFFZYADTHA-MYSGOMSKSA-N	453.586	2.430	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1OC	102885698	SDECZCAXCXKPPP-NHFXJNLRSA-N	472.450	2.043	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	3441413	JZDKDZFBMLRNSB-UHFFFAOYSA-N	459.471	2.272	30	40	JEEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3[N+](=O)[O-])n2CCCc2ccccc2)n(C)c1=O	32815338	GUXYCAAXXCCGAO-BUVRLJJBSA-N	461.482	2.421	30	40	JEEB	
Cc1nnc(N2CCN(CC(=O)Nc3ccc(I)cc3)CC2)c(C#N)c1C	62595025	PETVJTCMCGBWSX-UHFFFAOYSA-N	476.322	2.330	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c1C	102860558	VXGLJBKMSSYWCE-OBVHCKHUSA-N	485.512	2.311	30	40	JEEB	
CCOC(=O)c1c(/N=C2\S/C(=C\C(=O)OC)C(=O)N2c2ccccc2)ncn1CC(C)=O	8695016	VLSJHGGRZFKVGP-USEHHPKASA-N	456.480	2.473	30	40	JEEB	
COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NN=C1C(=O)NC(=O)NC1=O	13145581	ZCYOZXJDXMUNPS-UHFFFAOYSA-N	478.248	2.166	30	40	JEEB	
N#Cc1ccc(CN2CCN(C(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)CC2)cc1	23956546	QLCNOTXMAKCHLG-UHFFFAOYSA-N	477.590	2.064	30	40	JEEB	
COc1cc(OC)c([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	102877087	JPBZBIXLYVNMLE-MRJHHRETSA-N	455.511	2.481	30	40	JEEB	
COc1ccc(S(=O)(=O)N/N=C\c2cc(I)cc([N+](=O)[O-])c2O)cc1	5496256	QKMPVCRJQQIPEO-PXNMLYILSA-N	477.236	2.226	30	40	JEEB	
Cc1cc(C)nc(N/C(=N/C(=O)CSc2nnnn2C)NCCc2c[nH]c3ccc(F)cc23)n1	18077283	WTEZWSZXHCBWQR-UHFFFAOYSA-N	482.549	2.156	30	40	JEEB	
C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)CC)cc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12	38486846	ZBGAWQYIZAIQSZ-HNNXBMFYSA-N	492.511	2.303	30	40	JEEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3cccc(OC)c3)C2=O)nc2ccsc2c1=O	89917239	CAQQVBBKNLJRMN-JOCHJYFZSA-N	499.574	2.243	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c1C	102517909	KYKDIYZJYHOSMQ-PGVNHDJNSA-N	467.522	2.172	30	40	JEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)c(C)n1	102743453	UKJJTECGRYKYIQ-JBCNATCCSA-N	454.502	2.377	30	40	JEEB	
CCCCCCN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213	3624844	POWPKRVIMQJUMZ-ILBGXUMGSA-N	453.466	2.294	30	40	JEEB	
CNC(=O)/C(C#N)=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1	8828081	LXEQIOHNELFYCZ-ITNMUAJVSA-N	472.482	2.316	30	40	JEEB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1OC	13150533	MMGBSJDWUBWXBO-JOCHJYFZSA-N	479.581	2.420	30	40	JEEB	
N#CCn1c(CN2CCN(CC(=O)NC3CC3)CC2)nc2scc(-c3ccccc3)c2c1=O	22788269	SPBAERDSRSPAER-UHFFFAOYSA-N	462.579	2.045	30	40	JEEB	
CCOc1cc(/C=N\NC(=S)NCc2ccccc2)ccc1OCC(=O)N1CCOCC1	409208518	CQVPUTCYXIWZOB-XYGWBWBKSA-N	456.568	2.321	30	40	JEEB	
COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604404603	FPQKYSXOXHYYLK-PKIWBCANSA-N	469.490	2.337	30	40	JEEB	biogenic
Cc1ccc(N2C[C@H](/C(O)=N/CCS(=O)(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1	8611612	ZFCXHQQFODQNID-HXUWFJFHSA-N	470.595	2.456	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1C	8834933	LRFPOUBLRVSODB-NRFANRHFSA-N	485.512	2.468	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c1C	8934759	HZEZALBPCBDPTG-NRFANRHFSA-N	467.522	2.329	30	40	JEEB	
CC1(C)OC(=O)C[C@@H](O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2[C@H](O)C[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	35456311	ITMCBHIQGZAEPX-JNCWDRLRSA-N	488.533	2.090	30	40	JEEB	biogenic,in-vitro
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1ccc2c(c1)OCCO2	102705752	XBCARJGAUCOCBF-JBCNATCCSA-N	454.479	2.195	30	40	JEEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc(I)c1OC	8721800	KQEKJWAOLVLRRF-DCTHBYKBSA-N	452.248	2.449	30	40	JEEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\SC(=S)N(C)C1=O	100087880	DHGLFDIXQSLIOC-KSZVWNROSA-N	463.631	2.011	30	40	JEEB	
C#C[C@]1(O[C@@H]2C[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]21C	1569996519	OWCDNNWWUPQFEC-QDAYNFRSSA-N	472.578	2.073	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2cccc(Br)c2)CC1	3334538	NDRHHQHUZRGSAY-UHFFFAOYSA-N	464.341	2.233	30	40	JEEB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1	16035726	AYSKOANFNKEBNM-UHFFFAOYSA-N	466.859	2.166	30	40	JEEB	
COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804353	FPQKYSXOXHYYLK-LANLRWRYSA-N	469.490	2.337	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	4766475	KFFLFDYNZODULP-QHLBDZCJSA-N	458.467	2.397	30	40	JEEB	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)c(OC)c1	9464789	MFASOIJJEYXTDJ-HXUWFJFHSA-N	472.450	2.199	30	40	JEEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	20436569	CGZAHXCWKCJPSB-SANMLTNESA-N	477.517	2.185	30	40	JEEB	
CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	245229188	PYMYFRCCGAWFTH-UFYUQSNPSA-N	467.613	2.239	30	40	JEEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OC(F)F)c(OC)c1)C1=C(CCCC1=O)N2	3370260	PCYRANZEMMZJOJ-MRXNPFEDSA-N	463.437	2.358	30	40	JEEB	
COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(C#N)c5)n4)CO[C@H]23)cc1	8297360	KUWWLLKHXXGTOQ-MYDTUXCISA-N	457.490	2.401	30	40	JEEB	biogenic,in-vitro
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	9127501	GGXPVSKNOIYMRC-UHFFFAOYSA-N	460.468	2.480	30	40	JEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1sc(C(=O)OC)c(C)c1C(=O)OC	9546136	ZOYVKMDTIAXPJZ-UHFFFAOYSA-N	452.510	2.346	30	40	JEEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	14232016	XRONQNRHKILKEV-INIZCTEOSA-N	452.536	2.402	30	40	JEEB	
N#Cc1ccc(C(=O)N[C@H]2CO[C@@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2O)cc1	514289728	ZQQRBHFWFHLSBR-FDFHNCONSA-N	474.483	2.257	30	40	JEEB	biogenic,in-vitro
COCc1cc(C)nc(N/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)c1C#N	16312261	MLWGBMAJWRLSIC-ATXJHCGVSA-N	450.524	2.487	30	40	JEEB	
O=C(c1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(Cc2ccccc2)CC1	20617973	JDVKARMBPHDGTN-NHCUHLMSSA-N	470.620	2.134	30	40	JEEB	
C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OCC	408587688	ABVAGDFOMJJNSP-KPKJPENVSA-N	472.235	2.232	30	40	JEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC3CCN(S(C)(=O)=O)CC3)C[C@H]1C)C2=O	604405417	SHUTZBLPONYWPA-IPQOISQHSA-N	498.985	2.178	30	40	JEEB	biogenic
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(Cl)cc1	3309211	IFDVNHRQKKEHCE-INIZCTEOSA-N	463.277	2.021	30	40	JEEB	
O=C(CCn1nc(-c2cccs2)oc1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35388430	YUSYQMHJBUFIRT-UHFFFAOYSA-N	461.525	2.064	30	40	JEEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	100936913	XYHORIRXSYNFIY-RKWYAUMPSA-N	452.432	2.051	30	40	JEEB	
N=C(N)NS(=O)(=O)c1ccc(/N=C/C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1	5385079	HCJNOYDOQYGIGZ-CVKSISIWSA-N	476.518	2.172	30	40	JEEB	
O=C(c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccc(F)cc2)CC1	9524574	MRKQHSIDFVGTBE-PMACEKPBSA-N	474.583	2.278	30	40	JEEB	
COCCn1c(CCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2c1c(=O)[nH]c(=O)n2CC(C)C	14686085	SEVNCBSWMHPNMY-UHFFFAOYSA-N	472.933	2.285	30	40	JEEB	
C=CCN(CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)CN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O	101113574	IHOWRWZSZUUKCI-LUKYLMHMSA-N	452.338	2.425	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)c1C	102521536	XZQUHVOWEYRWOO-ASBZNUFUSA-N	455.511	2.410	30	40	JEEB	
CCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	102970584	NNNCCZODQRUEHT-BMXMUORJSA-N	473.563	2.410	30	40	JEEB	biogenic
N#Cc1c(CCCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])nn(-c2ccc(F)cc2)c1N	40149293	PFZYZYWKIJZIIH-UHFFFAOYSA-N	459.463	2.066	30	40	JEEB	
C#CCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cc(S(N)(=O)=O)ccc21	100875776	IITXDQRHTXOXPX-JZJYNLBNSA-N	450.885	2.286	30	40	JEEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCO3)=C(O)C(=O)N1CCN1CCOCC1	6143626	GQGCXNBWNDHSBQ-JOCHJYFZSA-N	466.490	2.334	30	40	JEEB	
N#Cc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)c1	67870879	FEWQYKVMTUALGP-QNWVGRARSA-N	460.586	2.002	30	40	JEEB	biogenic,in-vitro
C[C@@H]1CN(C(=O)c2nn(C)c(=O)c3ccccc23)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105083687	ZPVBOQVWMXOVFN-RRIJTRSESA-N	485.591	2.449	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	32503790	HAIRXSXXLQPTGQ-MYKXQOSBSA-N	474.004	2.462	30	40	JEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1	102750280	UFZMIUQOUSPVDK-JBCNATCCSA-N	455.486	2.373	30	40	JEEB	
CO[C@H]1OC[C@H](OC(C)=O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4919083	HOIPUGLPGISLIL-KEZQHZCBSA-N	464.492	2.229	30	40	JEEB	
CS(=O)(=O)O[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1(F)F	34405648	LIAQHZDWFACWFK-TXPKVOOTSA-N	456.419	2.405	30	40	JEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(F)cc1	17245731	XKKYZHWBBQFLCB-LJQANCHMSA-N	462.499	2.301	30	40	JEEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2/C(=O)N(Cc3ccccc3)C(=O)N=C2O)o1	59182348	UYMCWCYUCBBPGK-LDADJPATSA-N	456.480	2.457	30	40	JEEB	
CCOC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-]	409408060	OUSSTPGQMBHDRZ-NXKWAJLKSA-N	492.282	2.440	30	40	JEEB	
COc1ccc(/N=N\c2c(C)c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2C)cc1	104308860	SLEOZLDFZRWZEA-RZSRVZAHSA-N	460.512	2.103	30	40	JEEB	
COc1ccccc1[C@@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCN1CCOCC1	13724511	FAWPTTYUFIDNDP-OAQYLSRUSA-N	452.511	2.013	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	32635204	ATASGAVSRAFSMK-IRNXGYASSA-N	499.611	2.220	30	40	JEEB	
CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)n(C)c1C	100837615	DKWBBRBSBQOEJP-FLFQWRMESA-N	489.579	2.131	30	40	JEEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc([N+](=O)[O-])c1	102720633	UHTXMHCZYGRZMU-NHFXJNLRSA-N	453.451	2.349	30	40	JEEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	102880749	BHSPWXDEHSAIIP-OBVHCKHUSA-N	461.522	2.100	30	40	JEEB	
N#Cc1c(NC(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)sc2c1CCC2	9711986	WJPAFJIGAVEPJK-IBGZPJMESA-N	452.536	2.173	30	40	JEEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccc(Cl)cc1	13512702	JLYJFRNKVHHEPX-HDFIIFABSA-N	482.928	2.353	30	40	JEEB	
COc1cccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)c1OC	102737301	OXPLELKPICGQFK-NHFXJNLRSA-N	454.527	2.484	30	40	JEEB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	9730933	GMHNBUBUPLGECV-XMMPIXPASA-N	468.477	2.181	30	40	JEEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21	12413617	LDYNTISEXPQSKO-TWFHAPMSSA-N	458.312	2.187	30	40	JEEB	
NC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccccc2I)cc1	408757229	WKPDAAGKVMDLDG-DJKKODMXSA-N	454.293	2.476	30	40	JEEB	
CCOc1cc(/C=N/n2nnnc2N)cc(Br)c1OCC(=O)N1CCc2ccccc21	1107636	WNTKLMHFGPSOIA-FOKLQQMPSA-N	486.330	2.267	30	40	JEEB	
COC(=O)CN1C(=O)[C@@](O)(C(F)(F)F)c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21	2052693	ZWKWVMXPEMBEBR-LLVKDONJSA-N	455.229	2.268	30	40	JEEB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)Nc2cc(Cl)ccc2C#N)CC1	8943651	HMCXRJIQGZAPNB-UHFFFAOYSA-N	451.936	2.152	30	40	JEEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCCCn1c(=O)[nH]c2ccccc21	18760952	NZFXQRIABLLQLA-VWLOTQADSA-N	460.490	2.428	30	40	JEEB	
COc1ccc(/C=C2\Oc3c(CN4CCN(CCO)CC4)c(O)cc(C)c3C2=O)cc1OC	20590657	MUOFIMMYCMHGSU-HMAPJEAMSA-N	454.523	2.444	30	40	JEEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O	31633429	FWUYMXOHYSVFIH-JOCHJYFZSA-N	451.508	2.003	30	40	JEEB	
Cc1cc(NC(=O)[C@H](C)SCC(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)no1	69381594	JQRMCTSXYICSRC-BBRMVZONSA-N	459.553	2.455	30	40	JEEB	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	169747775	HPWMABTYJYZFLK-IAQZCCQJSA-N	462.495	2.096	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2	96335855	LVAUNIOGKRILEH-HSZRJFAPSA-N	494.500	2.097	30	40	JEEB	
COc1cc(OC)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310109	CFBWUSVWHYSVBT-DVAPDUADSA-N	476.960	2.214	30	40	JEEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1	3450193	XANFJOJPJPVSHV-UHFFFAOYSA-N	461.452	2.111	30	40	JEEB	
COc1ccc(CCN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302690	XQWNMAVUZPDZGB-ANUZPMASSA-N	460.577	2.414	30	40	JEEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)OCC)cc2Br)C(=O)NC1=S	1012754	VYXLKMOCSVMXBK-KPKJPENVSA-N	483.340	2.212	30	40	JEEB	
COc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1OC(=O)c1ccccc1F	21548798	BHZFLWQPQILYRX-MFKUBSTISA-N	460.531	2.184	30	40	JEEB	
CCN1CCN(C(=O)/C(C#N)=c2/s/c(=C\c3ccc(Cl)cc3)c(=O)n2-c2ccccc2)CC1	33482457	XGNGWXNPWRLTLS-JAQJGPGCSA-N	479.005	2.220	30	40	JEEB	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	100067617	HPWMABTYJYZFLK-FHEQDPKSSA-N	462.495	2.096	30	40	JEEB	
C[C@H]1CN(C(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1	103027051	FYHOEYZYPDASGB-GDVVUAGQSA-N	482.653	2.342	30	40	JEEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCO3)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	8995298	NUUOJQQMIBBTOO-HMAPJEAMSA-N	470.547	2.125	30	40	JEEB	
COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC	21334086	PMJRDOLOFVKHQJ-PLGLAXGTSA-N	456.524	2.468	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	34719909	RRXAKRKLEULYOS-HNNXBMFYSA-N	474.568	2.123	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1	102502872	GLVZAEUAAWXBJW-ZHHPLPSFSA-N	482.533	2.466	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nccn2Cc2ccccc2)CC1	9201869	UHWSCKGPYHAAIJ-UHFFFAOYSA-N	481.603	2.428	30	40	JEEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O	12871732	AUXPEBFEAMUDPA-NRFANRHFSA-N	485.957	2.359	30	40	JEEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1	13204835	LDCNIVPXGUGEMX-DHRITJCHSA-N	450.474	2.466	30	40	JEEB	
COc1ccc(CCNC(=O)Cc2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c(OC)c1	15941318	RVTCWISCSCVVHY-PZJWPPBQSA-N	489.619	2.095	30	40	JEEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CC#CCN1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O	19367858	CLHFQRMSGDATPH-RXFWQSSRSA-N	451.567	2.348	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c(O)c1	20309491	PLJUSRCXLJBCLR-HSZRJFAPSA-N	498.532	2.329	30	40	JEEB	
CN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	20358471	LFDAAAVCNXAXDA-MHZLTWQESA-N	487.512	2.474	30	40	JEEB	
N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1Cl	36408702	ZHEYLGVJANAQSR-UHFFFAOYSA-N	463.903	2.065	30	40	JEEB	
CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1	2959368	VGFIKAGLGYIDNO-SJORKVTESA-N	486.015	2.245	30	40	JEEB	aggregator
O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(NCc3ccccc3)nc(N3CCOCC3)n1)OCO2	8383265	QFFKEVLOMVAJLE-ZMOGYAJESA-N	478.469	2.403	30	40	JEEB	
COC(=O)[C@H](/C(=N\O)C(=O)Nc1ccc(Br)cc1)c1nc2ccccc2[nH]c1=O	17211541	ALKWUQDQXSIKRU-DLEIPIOBSA-N	459.256	2.411	30	40	JEEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101311561	CJWKMARYEFXAKW-NMYYYKRWSA-N	465.322	2.054	30	40	JEEB	
C[C@@H]1CN(C(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1	103027049	FYHOEYZYPDASGB-CFIHNGBKSA-N	482.653	2.342	30	40	JEEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)O	409361114	QCYKYEABERMRCM-UHFFFAOYSA-N	495.229	2.061	30	40	JEEB	
O=C1C(=C2N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]23)C(=O)c2ccccc21	2571535	AJLCTKXPLXJYIC-KEYYUXOJSA-N	471.252	2.489	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c1C	102882241	JEVWJBCBEYAHDT-ASBZNUFUSA-N	471.510	2.155	30	40	JEEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1cc(OC)cc(OC)c1)C1=C(CC(C)(C)CC1=O)N2	9508484	JTBOXEDBXFXHIS-GOSISDBHSA-N	455.511	2.401	30	40	JEEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1OC	32508233	OXKCAAQQJVLMHU-XWMUZAHQSA-N	490.559	2.277	30	40	JEEB	
O=C1C(=C2N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)C(=O)c2ccccc21	100910784	CJBHUVMMBVNRBZ-CKEIUWERSA-N	470.359	2.201	30	40	JEEB	
O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	104845720	LZGNIXNFONWPDR-DTWKUNHWSA-N	494.288	2.334	30	40	JEEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223114687	SWBMVMIFZLGTEW-OAQYLSRUSA-N	478.014	2.474	30	40	JEEB	
CCN1CCN(c2c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2C)CC1	2254444	NKVDEUXWGMDXJC-JJBLJPBOSA-N	487.651	2.088	30	40	JEEB	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)ccc1OCC(=O)O	8722407	FWXIPMATMBUHSA-OLGPUJBVSA-N	474.470	2.248	30	40	JEEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(CC(=O)OCC)c1ccccc12	9695473	KXZCAOUOMUIART-RUZDIDTESA-N	468.506	2.385	30	40	JEEB	
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1	9714451	CSWQZNLWPXZROI-UHFFFAOYSA-N	463.369	2.477	30	40	JEEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC(F)F)c(OC)c1)C1=C(CCCC1=O)N2	3370255	PCYRANZEMMZJOJ-INIZCTEOSA-N	463.437	2.358	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309850	QGHYIQREJASLEJ-ANUAHZHNSA-N	457.618	2.187	30	40	JEEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc5c(c4)OCO5)n(C[C@H]4CCCO4)c3nc12	9292173	UOSSMOUHLAQCOR-JYOQAOIBSA-N	483.484	2.478	30	40	JEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)n1	102747012	USMPAZNGMGPXKS-JBCNATCCSA-N	454.502	2.377	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2ncnc3sccc23)CC1	12865391	BOULYZGTVQSLCF-UHFFFAOYSA-N	459.578	2.188	30	40	JEEB	
CCn1c(=O)c(C)nc2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc21	35310639	DJELOXCZBKEZAC-UHFFFAOYSA-N	453.524	2.448	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	102706456	PUAHSSGMDPQGAD-ILCKISKLSA-N	461.517	2.144	30	40	JEEB	
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(N2CCOCC2)cc1	102959734	CSEAQAAFNGPQEE-NCCOVYSXSA-N	481.578	2.287	30	40	JEEB	
O=C1C(=C2N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]23)C(=O)c2ccccc21	106336445	AJLCTKXPLXJYIC-ZQIUZPCESA-N	471.252	2.489	30	40	JEEB	
COCc1cc(C)nc(N/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)c1C#N	16312264	MLWGBMAJWRLSIC-KNQBZKNYSA-N	450.524	2.487	30	40	JEEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCCCC3)[C@H]2c2cccnc2)cc1	102436357	JWUSEUQQZRFVDJ-MOBKVPTQSA-N	498.605	2.240	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	102864998	LFXCSCLVTRYACO-HOGKFDNTSA-N	452.507	2.458	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OC	254506876	KQEKJWAOLVLRRF-LWWSYDQCSA-N	452.248	2.449	30	40	JEEB	
CC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)c2C#N)C1	10187035	RPXXFPAOHRJAHQ-OAHLLOKOSA-N	464.594	2.378	30	40	JEEB	
COc1ccc(/C(C)=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(OC)c1	12587018	DYARJFYOAKLLQX-KGENOOAVSA-N	464.500	2.469	30	40	JEEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCCO3)cc1	13593146	WAEXPAPVNSYIEA-KJODZNIWSA-N	460.533	2.382	30	40	JEEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I	9291771	SLJHXPSQRHTVEG-DDVQTAGUSA-N	450.323	2.303	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)CC1	14068420	JPCHKQODCLZMSX-UHFFFAOYSA-N	483.546	2.216	30	40	JEEB	
C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	21668389	GLKHUPSFAOSHMA-CABCVRRESA-N	468.576	2.308	30	40	JEEB	
C=CCOCCN(CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	101283702	AETADTIBZFQRPC-RDGPPVDQSA-N	496.391	2.441	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1OC	102560519	ZKGOTAYPRYZNQW-YDJIHCHBSA-N	472.450	2.043	30	40	JEEB	
COc1ccc(NC(=S)N/N=C(\C)c2ccc(S(=O)(=O)NCCC(=O)O)cc2)cc1OC	9715884	XJUWAIRMDVOLGY-YDZHTSKRSA-N	480.568	2.167	30	40	JEEB	
O=C(CO/N=C/c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2ccccc2)CC1	12563591	BCSIENWRMDKPJH-OEAKJJBVSA-N	453.467	2.172	30	40	JEEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507856	UCJDWUUJNLGVQW-BXCLVCJTSA-N	474.560	2.264	30	40	JEEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1sccc1C#N	9884314	NTPZGOQSTVYLGE-YWVDXFKGSA-N	468.944	2.333	30	40	JEEB	
C=C1C(=O)O[C@H]2[C@@H](OC(=O)/C(C)=C/C)[C@]3(C)[C@@H]([C@H](OC(=O)C(C)C)[C@@H]12)[C@](C)(O)CC[C@H]3O	38514138	RDXQYZATVQTRST-VJTLMBDDSA-N	450.528	2.072	30	40	JEEB	biogenic
Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)ccc21	22903111	KTJKORGHCVCWLN-UHFFFAOYSA-N	478.552	2.183	30	40	JEEB	
Cc1csc(CC(=O)N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)CC2)n1	35269274	JTAFCIVDLUGUEI-LJQANCHMSA-N	484.626	2.246	30	40	JEEB	
NC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1	408753242	FUHDYKGVVONZSY-DJKKODMXSA-N	454.293	2.476	30	40	JEEB	
Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)o1	102505550	AWXUBEZCPZXQDZ-PGVNHDJNSA-N	450.495	2.298	30	40	JEEB	
COCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222376	MABQHRUCKQQLMP-LHLOQNFPSA-N	458.434	2.125	30	40	JEEB	
COCCNC(=O)C[C@@H]1S/C(=N\N=C\c2ccc(OCc3ccccc3)c(OC)c2)NC1=O	9562293	YWMJPNUTUFPVCE-LEEXQRRLSA-N	470.551	2.348	30	40	JEEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1	24147599	NTLYWASXNUCOFB-MHZLTWQESA-N	475.545	2.426	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	32507536	UQJFVOMFEXUUIC-MRFKTNQMSA-N	485.603	2.380	30	40	JEEB	
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3ccc(Cl)cc3)c(=O)n2-c2ccccc2)CC1	33482461	XGNGWXNPWRLTLS-XONZCVNRSA-N	479.005	2.220	30	40	JEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1	13693075	YXPAVCOHUIJPHY-NRFANRHFSA-N	456.518	2.477	30	40	JEEB	
C=CCn1c(=O)c2ccc(C(=O)N[C@H](C)CC)cc2n2c(=O)n(CC(=O)Nc3ccc(F)cc3)nc12	38486841	QOBAUDNZXKMRPM-OAHLLOKOSA-N	492.511	2.303	30	40	JEEB	
CCOC(=O)[C@@H](C(C)=O)[C@@H](C(C)=O)c1cc(N)nc(/N=C(\N)Nc2cc(Cl)ccc2OC)n1	142022145	OJFWZXKOFJULDG-ROUUACIJSA-N	476.921	2.220	30	40	JEEB	
C=Cn1cc[n+](C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)c1	6055922	HDLHUOVOFLQYLR-UHFFFAOYSA-O	463.495	2.061	30	40	JEEB	
CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9093022	FPNVQIBWNFPMBR-NRFANRHFSA-N	479.628	2.224	30	40	JEEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O	12871737	AUXPEBFEAMUDPA-OAQYLSRUSA-N	485.957	2.359	30	40	JEEB	
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	13690852	OIGOVRQGBIXDNH-NRFANRHFSA-N	454.527	2.336	30	40	JEEB	
CN1C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)C(=O)C12CCCCC2	24591685	FDQJZPQOURMRSL-UHFFFAOYSA-N	489.598	2.473	30	40	JEEB	
Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)n(Cc2ccccc2)c1C	27538249	WXJZXMGUJFUBHL-UHFFFAOYSA-N	464.614	2.496	30	40	JEEB	
N#Cc1cccnc1N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1	31817801	OGZDWEKNBFZJFK-JOCHJYFZSA-N	476.493	2.186	30	40	JEEB	
COC(=O)C1C2(OC(c3ccccc3)=CC2=O)C(C(=O)OC)C12OC(c1ccccc1)=CC2=O	2298907	AQUNJOWOGRPWFI-UHFFFAOYSA-N	460.438	2.337	30	40	JEEB	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2(OC(c3ccccc3)=CC2=O)[C@@]12OC(c1ccccc1)=CC2=O	13779309	OBLAAFXTCWDHCU-LIOHBJMPSA-N	460.438	2.337	30	40	JEEB	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCc2cn3ccccc3c2C#N)cc1C	22515822	YIPZIRATTQTXKW-AVRDEDQJSA-N	453.520	2.295	30	40	JEEB	
C=CCNC(=O)CN1CCN(CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)CC1	27558891	MQQORMGWUHDIIU-RUZDIDTESA-N	475.593	2.293	30	40	JEEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1	102879942	ICGBAZVKEWVXKB-QOJBNDRUSA-N	450.495	2.298	30	40	JEEB	
C=CCN1C(=O)[C@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21	9403627	NPEDVTZSUWKHFI-OAWJJLAXSA-N	491.544	2.419	30	40	JEEB	
CON(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c1	9461817	YLNUBEDBZQKJPL-UHFFFAOYSA-N	494.595	2.372	30	40	JEEB	
O=C(c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(Cc2ccccc2)CC1	20354750	ZSOULJSWCOKVTP-NHCUHLMSSA-N	470.620	2.134	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC(C)(C)N3C[C@H](C)O[C@@H](C)C3)nnc12	25445020	CCPSQHCEKUZYCR-IRXDYDNUSA-N	484.626	2.326	30	40	JEEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101313085	XOJRZFPVONOSDV-BEDPTPRDSA-N	453.586	2.430	30	40	JEEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	214671890	IQDPMQJDGAKIAC-LFIBNONCSA-N	495.351	2.365	30	40	JEEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704624	QPEFBJAJGNHDHZ-OAHLLOKOSA-N	459.524	2.167	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	9383926	OJMRUPKIVQYIMP-VHLXVWNNSA-N	461.359	2.305	30	40	JEEB	
N#Cc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9640739	DOJZQGHOQBLEEY-UHFFFAOYSA-N	469.567	2.230	30	40	JEEB	
N#Cc1c(NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)sc2c1CCCC2	13150094	JVQIDPDEORQOBU-UHFFFAOYSA-N	472.548	2.109	30	40	JEEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c2ccccc21	20436390	JHEOXQZGNTYZTR-AREMUKBSSA-N	477.517	2.118	30	40	JEEB	
N#C/N=C1\NCN(C2CCCCCC2)CN1CN1CN(C2CCCCCC2)CN/C1=N\C#N	21267157	LEFOFKAZEBUPSX-UHFFFAOYSA-N	454.627	2.308	30	40	JEEB	
CCOC(=O)C1=C(COC(=O)CO/N=C/c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccc(C)o1	23014588	ZZLZPYGOFOZIAO-ZGRCRBMVSA-N	471.466	2.362	30	40	JEEB	
N#Cc1c(NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)sc2c1CCC2	35400181	MHCZZSIVZOXFLE-IBGZPJMESA-N	452.536	2.031	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CCC(=O)Nc2ccnn2C2CCCC2)CC1	31295349	KOZWXUFYXDQRTO-UHFFFAOYSA-N	456.572	2.205	30	40	JEEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cccc(C#N)c1	32945111	AXYUHKDOZJRDTC-SQRWCISFSA-N	462.915	2.271	30	40	JEEB	
O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	104845716	LZGNIXNFONWPDR-IUCAKERBSA-N	494.288	2.334	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(O)c1	20309536	AOMXRSIPMGRDMH-OAQYLSRUSA-N	483.477	2.220	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)CC1	23873002	MZKDMPDDJOYDSO-UHFFFAOYSA-N	494.617	2.238	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	102534018	CRWLCJPKWAAHHN-JBCNATCCSA-N	467.478	2.357	30	40	JEEB	
Cc1ccc(-c2c3c(n([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1	5536887	LRPQGROTWAFGTD-GEFFGTOZSA-N	484.574	2.192	30	40	JEEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1	20309486	HTDQVXQDVFWYLP-QFIPXVFZSA-N	468.506	2.320	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	32504078	FRNVVWRKMJVYBY-SQMCUVOGSA-N	474.004	2.462	30	40	JEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F	102738194	DGFHVRHQTPNOCV-MRJHHRETSA-N	456.518	2.320	30	40	JEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1	20228314	YKIIWGVLNFRELA-NRFANRHFSA-N	466.490	2.384	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c(O)c1	20309524	KYSSAWBDSSNQOJ-NRFANRHFSA-N	483.477	2.220	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1C	24193174	LKZSPLIIHAXPTO-MHZLTWQESA-N	491.544	2.045	30	40	JEEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	35877222	KFSJSXGNFDTNGM-XVWMFJGMSA-N	472.450	2.500	30	40	JEEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1	409065050	GVWFJDOCJBCLCG-UHFFFAOYSA-N	456.476	2.249	30	40	JEEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)o1	9328510	DPNGPUSRVSFSSW-JBCNATCCSA-N	454.479	2.113	30	40	JEEB	
Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[nH]c2c1C(=O)CC(C)(C)C2	13101426	MZWKQHGDKJTJLX-UHFFFAOYSA-N	454.552	2.497	30	40	JEEB	
C/C(=N\NC(=N)N)[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	31841541	AWLRZHKRHJDGHC-LORZKQMCSA-N	463.538	2.438	30	40	JEEB	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)C[C@@H](C)O1	59489858	RVKBJXOKBDTVHN-VSXDWEEXSA-N	473.511	2.185	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1	102502863	GLVZAEUAAWXBJW-AYWGPLOBSA-N	482.533	2.466	30	40	JEEB	
COc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1C(=O)O	226856906	HYGWDWJYWQXQLB-UHFFFAOYSA-N	472.387	2.371	30	40	JEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)n1	102746821	XJZLHWUILCOJGM-JBCNATCCSA-N	454.502	2.377	30	40	JEEB	
COc1cc(/C=N\Nc2ccc(C(=O)O)cc2)cc(I)c1OCC(N)=O	35146739	QCUXUKZYOGTSHV-ZBKNUEDVSA-N	469.235	2.308	30	40	JEEB	
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314822	LFXITUODMWUFRD-YRUMVWCYSA-N	457.549	2.260	30	40	JEEB	
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)COC)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	3841100	CWTWWHMAILKWDV-CUBWWMDSSA-N	465.616	2.178	30	40	JEEB	biogenic,in-vitro
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@H]1c1ccccc1	16742207	XQSZVORNCPLSCL-NRFANRHFSA-N	471.579	2.467	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32634210	LQPYTFKBYWGHJZ-QURIBOAPSA-N	459.977	2.466	30	40	JEEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc(OC)c1OC(C)=O	59418373	DLUXQCQVFSUUPI-BUVRLJJBSA-N	485.545	2.087	30	40	JEEB	
CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCC(=O)O	6600556	MDEJRMBINMLEEV-OEAKJJBVSA-N	455.519	2.380	30	40	JEEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)CC(=O)N3CCOCC3)c([N+](=O)[O-])c2)cc1	9562861	ZWMFZFXHJIEZRF-PXLXIMEGSA-N	491.526	2.441	30	40	JEEB	
CC[C@H](C)NS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	13098177	QPTFKQJDDSRDNG-HNNXBMFYSA-N	478.596	2.486	30	40	JEEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	8789213	XPPSOAUERBQGOO-XJGNBVSASA-N	490.597	2.204	30	40	JEEB	
N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1	9378264	JUCUUHFMWOIMPI-UHFFFAOYSA-N	492.561	2.117	30	40	JEEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccc([N+](=O)[O-])c3)n2CCCc2ccccc2)n(C)c1=O	12531206	PGRVDONVJCEEBU-BUVRLJJBSA-N	461.482	2.421	30	40	JEEB	
C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2scc(C3CC3)c2c1=O	16674559	ONNCQRDIICPOSJ-UHFFFAOYSA-N	471.564	2.264	30	40	JEEB	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2OC(C)=O)[C@@]12CCC[C@@](C)(CO[C@@H]1O)[C@H]2C[C@H]3OC(C)=O	68564891	MFPFSPOVOCFXOL-JRPXADFQSA-N	490.549	2.088	30	40	JEEB	
COC(=O)[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409404402	KZUBMFHCUHELGP-ZMPPFODHSA-N	494.285	2.373	30	40	JEEB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1	8861329	FZJPTXLGNIHPNQ-UHFFFAOYSA-N	462.506	2.452	30	40	JEEB	
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c(OC)c1OC	19370183	WKQLAINDXPCJJZ-STZFKDTASA-N	470.522	2.144	30	40	JEEB	biogenic
C=CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21	9244049	BUQRHKMMXOCAPK-KEXKVVAXSA-N	477.517	2.029	30	40	JEEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(COc2cccc(Br)c2)n1N	9362952	FDWHMNJHDYGBIM-KRWDZBQOSA-N	453.366	2.480	30	40	JEEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118934149	PZKVVXINSMMEGU-ROTIEBTRSA-N	475.586	2.128	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	4766488	KFFLFDYNZODULP-WILYLXEWSA-N	458.467	2.397	30	40	JEEB	
N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1	31818500	YBDKLRUFOKMESL-QFIPXVFZSA-N	476.493	2.186	30	40	JEEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(Br)c3)NC(=O)N2)CC1	67286221	ZCMQMAZBMXOMGE-LJQANCHMSA-N	463.376	2.424	30	40	JEEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222936369	QIDDGWMUPWZNGP-LJQANCHMSA-N	473.595	2.176	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OC)cc1	408959051	YDEHJNWVMWSLHD-LUHBCCLNSA-N	498.536	2.216	30	40	JEEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1OC	9310178	FBZXVAXDTVXDMR-AFUMVMLFSA-N	462.510	2.335	30	40	JEEB	
NC(=O)C1=c2s/c(=C/c3ccccc3)c(=O)n2C(N)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1	16451030	GXYYPZVUYYFQNE-ICFXLVBESA-N	479.561	2.182	30	40	JEEB	
C=CCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2sc(CC)cc2c1=O	9003904	SWNACTIJXAWOCZ-CYBMUJFWSA-N	455.627	2.334	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC(C)(C)N3C[C@H](C)O[C@H](C)C3)nnc12	25445013	CCPSQHCEKUZYCR-CALCHBBNSA-N	484.626	2.326	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32634147	CKNWDPGOQMMNTC-NWCBFNCISA-N	459.977	2.466	30	40	JEEB	
C=CCN(CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)CN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O	100517114	IHOWRWZSZUUKCI-ZYGGUILKSA-N	452.338	2.425	30	40	JEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccccc2[N+](=O)[O-])cc1	102572538	CNYBNPJFFCOCSD-NHFXJNLRSA-N	456.451	2.424	30	40	JEEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1ncccc1C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C	10021715	BWUDEXSUESZELV-FCHUYYIVSA-N	459.572	2.439	30	40	JEEB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCCc2n[nH]c(N)c2C#N)c1	12531336	YNUOVLFZCJBSRG-OAHLLOKOSA-N	464.551	2.366	30	40	JEEB	
CCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1O	12579997	YXXLRCUMFHSRAY-DEDYPNTBSA-N	450.473	2.166	30	40	JEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1CCN(S(=O)(=O)c2cccs2)CC1	34867478	RCMODKIEGUMVEJ-UHFFFAOYSA-N	496.636	2.258	30	40	JEEB	
COc1c(/C=N/Nc2nc(=NCc3ccccc3)nc(N(C)C)[nH]2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	408718019	CGSLLSLTOKAMPA-WSDLNYQXSA-N	467.446	2.243	30	40	JEEB	
C=CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(Cc4cccnc4)c(=O)c32)c2ccccc21	9189961	DFFMAPMLZUBFSE-HHHXNRCGSA-N	484.512	2.154	30	40	JEEB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c(OC)c1	13085386	CFGICRIEZPTWAL-QHCPKHFHSA-N	493.564	2.435	30	40	JEEB	
Cc1cc(C)nc(N2CCN(C[C@H](O)Cn3c4ccccc4n4c(=O)cc(C)c(C#N)c34)CC2)n1	20591366	UUJNNVGKZZSRGN-FQEVSTJZSA-N	471.565	2.024	30	40	JEEB	
CCOC(=O)CN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21	989182	MTPAVHVEBCZJBM-VWLOTQADSA-N	468.506	2.241	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2C1=O	11003078	NHBYPPIWBUKAER-UHFFFAOYSA-N	471.510	2.145	30	40	JEEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@@H]1CCS(=O)(=O)C1	24829164	SHCJLUHXXIEDKT-QWHCGFSZSA-N	451.530	2.394	30	40	JEEB	
COCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919195	MABQHRUCKQQLMP-QOMWVZHYSA-N	458.434	2.125	30	40	JEEB	
CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	5223037	FEBLZLNTKCEFIT-UPPVAQMISA-N	452.494	2.367	30	40	JEEB	biogenic,in-vitro
C/C(=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1	9470874	YCGCUQTZOJPHLY-KGENOOAVSA-N	463.541	2.326	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)CC2)cc1	23866982	LFTVFVRFGKORBD-UHFFFAOYSA-N	494.617	2.238	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	32507350	LZBRSRBGQBKBTB-SJBDXFSSSA-N	471.576	2.338	30	40	JEEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(OC)c21	100909983	ZFSQOEZZYZKDPU-FCQUAONHSA-N	471.560	2.107	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1OC	102539482	QMAJNQRCCQSWPM-MOBKVPTQSA-N	452.507	2.458	30	40	JEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1	8741022	DRUSCAPQMCEMAC-JBCNATCCSA-N	471.579	2.310	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1	9631376	HUGZHRITOGAUES-UHFFFAOYSA-N	472.523	2.365	30	40	JEEB	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1	3664523	JJXNEZHWCGTJMM-IBGZPJMESA-N	498.517	2.196	30	40	JEEB	
COc1cccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)c1O	8781409	RBWBTHALMGYDLS-OEAKJJBVSA-N	458.540	2.491	30	40	JEEB	
COc1ccc(NCC(=O)Nc2sc3c(c2C#N)CCC3)cc1S(=O)(=O)N1CCOCC1	9469477	IVKNBHSJTVOWLI-UHFFFAOYSA-N	476.580	2.189	30	40	JEEB	
C/C(=N\N)c1ccc2c(c1)OCCOCCOc1cc(/C(C)=N/N)ccc1OCCOCCO2	12362230	MRQXLLULZZALOY-XUIWWLCJSA-N	472.542	2.314	30	40	JEEB	
C=CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nnc1[C@@H]1CCS(=O)(=O)C1	21999710	LMPWVZBFVFQDRP-MRXNPFEDSA-N	492.623	2.060	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	34800014	VFCYVVXFIAWQSB-UHFFFAOYSA-N	468.457	2.402	30	40	JEEB	
COc1ccc(OC)c(NC(=O)Cc2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1	9860444	NQWXIPDTMVNCLF-PKOBYXMFSA-N	461.565	2.375	30	40	JEEB	
CO[C@H]1OC[C@@H](OC(C)=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4919071	HOIPUGLPGISLIL-VMBXEPDQSA-N	464.492	2.229	30	40	JEEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1	18118549	AXUFGXHQBXZKDY-UHFFFAOYSA-N	456.571	2.098	30	40	JEEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1)S(C)(=O)=O	20491130	KFNXCULFCSYXSF-UHFFFAOYSA-N	487.563	2.482	30	40	JEEB	
C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)Nc1ccc(C#N)cc1	9093334	RCLYRMUBLKNYPZ-OAHLLOKOSA-N	483.550	2.198	30	40	JEEB	
C=CCn1c(S[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	12630965	RPTFBEIBAHSPLC-UKRRQHHQSA-N	484.625	2.101	30	40	JEEB	
C=CCn1c(Cc2csc(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)n2)n[nH]c1=S	26093827	UFGBMIIPSALGRD-UHFFFAOYSA-N	469.552	2.206	30	40	JEEB	
C=CCn1c(SCC(=O)N2CCN(C(=O)OCC)CC2)nnc1-c1ccc([N+](=O)[O-])cc1	32945151	YMFFTNANQYWUKS-UHFFFAOYSA-N	460.516	2.432	30	40	JEEB	
N#Cc1cccnc1N1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1	36366396	BGSMOINRIZQWHJ-OAQYLSRUSA-N	451.458	2.470	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c(OC)c1	102750505	UKOINRJAUFSZAO-JBCNATCCSA-N	456.495	2.441	30	40	JEEB	
CC1(C)OC[C@@]23C=CC(=O)[C@@]12C(=O)[C@@H](O)[C@]1(C)[C@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	13430294	IUXAGRKMQRVAMG-ZQWDFDKZSA-N	468.502	2.302	30	40	JEEB	biogenic,in-vitro
C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1	22043265	NYVJSYMDQMLTAW-CVEARBPZSA-N	450.586	2.135	30	40	JEEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24192948	ZIELQYJHWVELDH-SANMLTNESA-N	461.518	2.118	30	40	JEEB	
C=CCOc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	59139229	IOVMTRIUMAICDS-UHFFFAOYSA-N	472.304	2.463	30	40	JEEB	
CCCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c2ccccc21	102889923	XRHJDDFKPVSQID-CESHLQFJSA-N	478.501	2.437	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2	8383626	YYSBNVBAUVNHEH-FQEVSTJZSA-N	456.520	2.430	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1)c1ccc2c(c1)OCCO2	18165887	UIXKJUYGNBKICR-QFIPXVFZSA-N	465.506	2.153	30	40	JEEB	
O=C(O)C1CCN(S(=O)(=O)c2ccc(N/N=C/c3ccc4c(c3)OCO4)c([N+](=O)[O-])c2)CC1	8762090	NBOOYAYZMPADNQ-SRZZPIQSSA-N	476.467	2.255	30	40	JEEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507860	UCJDWUUJNLGVQW-DYHBWZHGSA-N	474.560	2.264	30	40	JEEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316820	HNFCPUPJEDJRHS-UTKLWERWSA-N	486.877	2.061	30	40	JEEB	
C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C#N)cc1	14138874	HTBPDCBOYSENFV-HNAYVOBHSA-N	485.518	2.053	30	40	JEEB	
N#Cc1ccc(C[C@@H](NS(=O)(=O)c2ccc(I)cc2)C(=O)O)cc1	6182995	PGHNYYIUTHTLER-OAHLLOKOSA-N	456.261	2.137	30	40	JEEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(C)c21	100909988	TYDBQUGEGDVEQN-FCQUAONHSA-N	455.561	2.406	30	40	JEEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1O	1529453787	XEBQSHOECVJCGY-OHSJQEKOSA-N	464.259	2.392	30	40	JEEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	100936918	XYHORIRXSYNFIY-HXQHOIESSA-N	452.432	2.051	30	40	JEEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313079	XOJRZFPVONOSDV-PKNAGCDMSA-N	453.586	2.430	30	40	JEEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1	14249766	APHOGLZYGLPMJF-HIFRSBDPSA-N	463.585	2.444	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCN(C)C)cc1	102737769	VIJJKWGNACLIEU-YDJIHCHBSA-N	454.527	2.197	30	40	JEEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3cccc(OC)c3)C2=O)nc2ccsc2c1=O	89917236	CAQQVBBKNLJRMN-QFIPXVFZSA-N	499.574	2.243	30	40	JEEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cnn1-c1ccccc1	102925264	KOYQMBJSYIEBOO-ZHHPLPSFSA-N	473.533	2.330	30	40	JEEB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c(OC)c1	19117492	XDZYIXCGOQFMRN-HSZRJFAPSA-N	479.581	2.420	30	40	JEEB	
C=CCn1c(SCc2nc3ccccc3c(=O)n2CC(N)=O)nnc1[C@H]1COc2ccccc2O1	8749197	XUBJLIIQDOSAAF-LJQANCHMSA-N	490.545	2.464	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1=O	9094679	RVAWHUPLRVPOFL-INIZCTEOSA-N	463.490	2.489	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(O)c1	20309444	JRXOAFZIDJKICB-OAQYLSRUSA-N	453.495	2.096	30	40	JEEB	
N#Cc1ccnc(N2CCN(C(=O)CSCc3nc4sc5c(c4c(=O)[nH]3)CCC5)CC2)c1	32908434	MLFPUPUGFKMDQL-UHFFFAOYSA-N	466.592	2.322	30	40	JEEB	
O=C1N=c2ccccc2=C1NN/C(S)=N/C=C(/c1ccccc1)[S@](=O)Cc1ccccc1	38169786	QHOCOHLAXRXRDF-AYZHLXDASA-N	460.584	2.282	30	40	JEEB	
CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2ccc(OC(C)=O)cc2)N1C	104302035	SIFWQOSFAYNWCR-GWWFVLOSSA-N	473.441	2.315	30	40	JEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2C[C@@H](O)c1ccccc1	107141040	QXYFIFIFKLWQCV-BRUSPLQXSA-N	483.326	2.365	30	40	JEEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1F	2489267	IADACHLYSDFSQL-AREMUKBSSA-N	479.508	2.175	30	40	JEEB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CO/N=C/c1ccccc1OC(F)F	8685545	CUXWXNRROADTOB-ZMOGYAJESA-N	499.492	2.307	30	40	JEEB	
CC(C)NC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1	20647218	UGXSDJSGFWQAOL-UHFFFAOYSA-N	451.527	2.238	30	40	JEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	34879008	SVSNCYNHQLZKAC-FQEVSTJZSA-N	490.607	2.339	30	40	JEEB	
C/C(=N/NS(=O)(=O)c1ccc(C)cc1)C(=NO)/C(C)=N/NS(=O)(=O)c1ccc(C)cc1	104191885	PTTHDPNMEMGSNC-UXAPUSNKSA-N	465.557	2.142	30	40	JEEB	
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(=NO)/C(C)=N/NS(=O)(=O)c1ccc(C)cc1	104191892	PTTHDPNMEMGSNC-YJKAXRSRSA-N	465.557	2.142	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2nc(N)c(C#N)cc2C#N)c1	21426031	RUMHDDLUXBLWSA-UHFFFAOYSA-N	474.568	2.177	30	40	JEEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)OCC)C(=O)NC1=S	9260190	MXXPQCQEMVWWIG-UKTHLTGXSA-N	453.314	2.204	30	40	JEEB	
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1C[C@H]1CCCO1	35349114	KKIOTRXBUHTKHV-OAQYLSRUSA-N	470.595	2.345	30	40	JEEB	
C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CC[C@@H](OC(C)=O)[C@@]5(C(=O)O4)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3OC(C)=O	100359505	AXCPSNUPMXLIEI-PMOVNJIUSA-N	488.533	2.295	30	40	JEEB	
Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1Cc1ccccc1	9502936	KKQXLAJQZOCPPD-UHFFFAOYSA-N	496.618	2.132	30	40	JEEB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCN4CCOCC4)o3)cc2)C1	12421271	PYPQZUKFPKEHRV-KRWDZBQOSA-N	459.572	2.378	30	40	JEEB	
CN1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1	20264129	YWUKSSZIVDSUCE-UHFFFAOYSA-N	490.379	2.266	30	40	JEEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O	31633427	FWUYMXOHYSVFIH-QFIPXVFZSA-N	451.508	2.003	30	40	JEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1	40024606	PEDXIYSBQIWGPG-HXUWFJFHSA-N	472.494	2.116	30	40	JEEB	
N/C(=N/OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)c1cccc(CN2CCCCC2)c1	57995474	KGZWGEDEAJOZNS-JOCHJYFZSA-N	476.643	2.268	30	40	JEEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	207803458	QIJZDGNXKGOWGF-MTJSOVHGSA-N	459.415	2.195	30	40	JEEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)s1	222949411	CUUNJKLZPBKOSU-UHFFFAOYSA-N	456.571	2.098	30	40	JEEB	
N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4cc(COc5ccccc5)nn4)CO[C@H]23)c1	3842103	NYZSTWBTWJLBQU-FNAHDJPLSA-N	462.535	2.423	30	40	JEEB	biogenic,in-vitro
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32634148	CKNWDPGOQMMNTC-GTBJWYNWSA-N	459.977	2.466	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1	102537692	ZVFAYSNKVOUUCM-MOBKVPTQSA-N	452.507	2.458	30	40	JEEB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c(OC)c1	19117495	XDZYIXCGOQFMRN-QHCPKHFHSA-N	479.581	2.420	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)N(CC#N)c3ccccc3)n2c1	22069424	ZHTIUFXRJPXHER-UHFFFAOYSA-N	458.569	2.409	30	40	JEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1	6499040	VDMNQJAEEJPTSQ-FQEVSTJZSA-N	453.447	2.469	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCN(Cc4nc(-c5ccc(OC)cc5)no4)CC3)cc2C1=O	32889292	MYOZLYXINWXUID-UHFFFAOYSA-N	487.516	2.485	30	40	JEEB	
CC[C@H](C)C(=O)O[C@@]12[C@@H]([C@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@]3(O)[C@@H](C)[C@H]1OC(C)=O)C2(C)C	252505352	LJNNQVFOVQWDMN-CBJHAJTQSA-N	490.593	2.098	30	40	JEEB	biogenic,in-vitro
O=[N+]([O-])c1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(Cl)cc1Cl	409210703	GIHDFKQADMXWBN-NHDPSOOVSA-N	483.316	2.206	30	40	JEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1	13723956	BVMCPGMJWHAAHD-NRFANRHFSA-N	456.518	2.477	30	40	JEEB	
C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)N[C@@H]4CCS(=O)(=O)C4)c3)c(=O)c2c1	20736459	WOOXZUPVTBFMMF-QGZVFWFLSA-N	453.520	2.176	30	40	JEEB	
C/C=C(\C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@@H]2C(C)(C)[C@]12OC(C)=O	253390600	PCASZNXKLGTEGB-FDICXABGSA-N	488.577	2.018	30	40	JEEB	biogenic,in-vitro
COc1cccc(/C=C2/N=C(c3ccc(N(C(C)=O)C(=O)c4nc[nH]n4)cc3)OC2=O)c1OCC#N	2137598	GMSYAIVXXNXQSK-LDADJPATSA-N	486.444	2.253	30	40	JEEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	3337988	POOCIMXXWBMEMT-FPYGCLRLSA-N	489.937	2.428	30	40	JEEB	
N#Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)sc2c1CCC2	8861339	LTOLYMFCINYKAW-ZDUSSCGKSA-N	467.503	2.414	30	40	JEEB	
Fc1ccc(-c2ccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1	408732070	RMKPWXZUWPFEJQ-IWIPYMOSSA-N	453.478	2.390	30	40	JEEB	
CS(=O)(=O)NCCc1ccc(C(=O)OCC(=O)Nc2ccccc2SCC#N)s1	17249379	JWUDXXYXUBXWOZ-UHFFFAOYSA-N	453.567	2.251	30	40	JEEB	
C#CCNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c1	18417340	QRAMDISTMHWSOU-UHFFFAOYSA-N	496.925	2.073	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2nc(-c3cccs3)no2)CC1	25056002	WBBKFZBCJFMTRL-UHFFFAOYSA-N	457.537	2.135	30	40	JEEB	
N#C/C(C(=O)NCCc1ccccc1)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	27461051	MDSMIUGTNMWMRH-JIPKOMPFSA-N	452.539	2.156	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1F	102747615	LQJKFIICXAKVQJ-MRJHHRETSA-N	455.486	2.373	30	40	JEEB	
O=C(COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1Br)N1CCOCC1	107849907	FYMOSMVLBDUUBI-UFFVCSGVSA-N	464.276	2.436	30	40	JEEB	
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	6007072	CDGNAJQMMNFZRS-MYGYKHERSA-N	462.955	2.261	30	40	JEEB	
CCOC(=O)COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OC	8451772	UBCGWDSQIDGTEV-BUVRLJJBSA-N	469.546	2.469	30	40	JEEB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1=O	23805584	PGIMTJCWHPUHNB-SANMLTNESA-N	459.550	2.146	30	40	JEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1	102876495	CGWYFSHDEGGABQ-QOJBNDRUSA-N	452.536	2.458	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1OC	9177470	UWCSZXCRMMPZKK-MRJHHRETSA-N	456.495	2.359	30	40	JEEB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc1	9662024	LBCLZVSOCABZQO-UHFFFAOYSA-N	478.596	2.440	30	40	JEEB	
COC[C@@H](C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccccc4F)CC3)c(C#N)c21	25463661	PEQRYRSLNBKYPE-CQSZACIVSA-N	490.543	2.056	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	72191611	ZBOCUZSWWPMFKT-GOSISDBHSA-N	468.539	2.062	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2)c1C	8827613	WCIMFVQMMIUFIY-JOCHJYFZSA-N	497.548	2.337	30	40	JEEB	
Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1Cc1ccccc1	12939315	BWAPJLYRQPBYEY-UHFFFAOYSA-N	496.618	2.132	30	40	JEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@]2(C(=O)OC)N2CCOCC2)cc1	13786212	ALNCNSZNTUAPOU-VWLOTQADSA-N	466.490	2.328	30	40	JEEB	
O=C1CNC(=O)N1CCC/C(O)=N/S(=O)(=O)c1cc(Br)ccc1Br	40129664	SXNIYOYZVWCSEJ-UHFFFAOYSA-N	483.138	2.189	30	40	JEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(OC)c1	102893252	NOSCJQKPCNBLAG-NHFXJNLRSA-N	474.535	2.014	30	40	JEEB	
CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C#N)c4)CO[C@@H]32)cc1	4147542	BXXYBBSAGKQKCD-DOIPELPJSA-N	461.482	2.234	30	40	JEEB	biogenic,in-vitro
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(N)=O	409291119	BYKPNJGNNIGODG-UHFFFAOYSA-N	460.244	2.122	30	40	JEEB	
COc1ccc([C@@H](C#N)N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)cc1	49581059	XILCOTQXRODUNC-HSZRJFAPSA-N	465.510	2.463	30	40	JEEB	
C=CCN(CC=C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1	67336951	GOPGTWOQTQPDOZ-UHFFFAOYSA-N	473.599	2.144	30	40	JEEB	
O=c1nc(N2CCOCC2)ccn1C(/N=C(\c1ccccc1)N1CCOCC1)=C(Cl)Cl	973050	VJRBKSSZOJVTOS-NCELDCMTSA-N	464.353	2.420	30	40	JEEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c(C(=O)O)c1OC	9638775	CQVCIBLDOOBUFU-URMYYVDKSA-N	456.480	2.352	30	40	JEEB	
C[C@H](O/N=C/c1c(F)cccc1F)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	14354924	URTWVRPRYDWNOX-WQEJZQBCSA-N	453.467	2.363	30	40	JEEB	
COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1	13142587	FIZFDMQYBXRJJQ-HVXMNXMMSA-N	457.511	2.320	30	40	JEEB	
Cn1c(=O)c2c(nc(N/N=C\c3cccc([N+](=O)[O-])c3)n2Cc2ccccc2Cl)n(C)c1=O	33334880	TYYCVDUYJIZMSO-KSEXSDGBSA-N	467.873	2.490	30	40	JEEB	
CN(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	35267931	YEKCRFBRFOOVOK-UHFFFAOYSA-N	452.886	2.037	30	40	JEEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)o2)cc1	408870684	XCCILBILVSCSJL-DHRITJCHSA-N	498.517	2.109	30	40	JEEB	
CNC(=O)/C(C#N)=c1\s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1	8828080	RLQCLBBYIBNOSF-OQUIENTHSA-N	472.482	2.316	30	40	JEEB	
CC[C@H](C)C(=O)O[C@]12[C@H](OC(C)=O)[C@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@@H]3[C@@H]1C2(C)C	252505355	LJNNQVFOVQWDMN-YPJVSSQTSA-N	490.593	2.098	30	40	JEEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1OC	408948050	KCNIJCYFPFWHHY-LUHBCCLNSA-N	498.536	2.216	30	40	JEEB	
C=CCn1c(SCc2nc3ccccc3c(=O)n2CC(N)=O)nnc1[C@@H]1COc2ccccc2O1	8749192	XUBJLIIQDOSAAF-IBGZPJMESA-N	490.545	2.464	30	40	JEEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CNC(=O)CNS(=O)(=O)c1ccc(F)cc1	12973144	RBWBFXNURNACQW-UHFFFAOYSA-N	459.952	2.150	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)NCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	14022973	HMTIAWZDJMJKLC-UHFFFAOYSA-N	476.580	2.040	30	40	JEEB	
CCOc1cc(/C=N/n2c(S)nnc2CC)cc(I)c1OCC(=O)O	408874675	DYOYDIAWVBEFKS-REZTVBANSA-N	476.296	2.478	30	40	JEEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(Br)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213	9972531	YDJDEKMYHFENAA-JTHBVZDNSA-N	486.318	2.137	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32639659	HWFUOCJNUFQTLL-MYSGOMSKSA-N	469.585	2.211	30	40	JEEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCCCC3)[C@@H]2c2cccnc2)cc1	102436361	JWUSEUQQZRFVDJ-HOGKFDNTSA-N	498.605	2.240	30	40	JEEB	
COC(=O)c1sc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)c(C(=O)OC)c1C	23936920	RPLQOMCXDKBNCS-INIZCTEOSA-N	495.554	2.340	30	40	JEEB	
COc1cc(OC)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310110	CFBWUSVWHYSVBT-QAFOJZBXSA-N	476.960	2.214	30	40	JEEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c1C	102930193	RANGFRBUXIXFLL-IAMBOQNYSA-N	496.564	2.347	30	40	JEEB	
Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1	9612794	JBORSYNMHMASKC-MRXNPFEDSA-N	457.508	2.072	30	40	JEEB	
COc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)cc1	12273842	OEIAZRKABCUURA-HQTVGPENSA-N	454.511	2.444	30	40	JEEB	
Cc1c(C#N)c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)n(Cc2ccco2)c1C	14070019	AEQUPTVQWREWMO-QZTJIDSGSA-N	466.494	2.275	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c(O)c1	20309571	HHZZNNZJDXPSGX-NRFANRHFSA-N	456.470	2.450	30	40	JEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c3c(c2)OCO3)c1	85412653	FXVJKUJPVIHCTP-QFIPXVFZSA-N	496.516	2.343	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1OC	102560525	ZKGOTAYPRYZNQW-NHFXJNLRSA-N	472.450	2.043	30	40	JEEB	
O=C(O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409355258	BZGLGKTUJCTRNO-UHFFFAOYSA-N	463.200	2.118	30	40	JEEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)ccc1OCC#N	3283832	FIHUCLGBSDMHAG-SOFGYWHQSA-N	455.492	2.442	30	40	JEEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	8818352	SMZCUAVEKDZEIK-OAQYLSRUSA-N	461.522	2.257	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc4c(c3)OCCCO4)CC2)cc1	9517216	UYULXVGKJQYGII-UHFFFAOYSA-N	483.546	2.216	30	40	JEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2C[C@H](C(=O)NC(CC)CC)Oc3ccccc32)cc1	58163091	NNJSCTFFLUGZKN-JOCHJYFZSA-N	469.563	2.311	30	40	JEEB	
CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)n1	9446198	XWPKYBBAGBWQNQ-UHFFFAOYSA-N	461.525	2.390	30	40	JEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1	13723953	BVMCPGMJWHAAHD-OAQYLSRUSA-N	456.518	2.477	30	40	JEEB	
Cc1ccc(S(=O)(=O)/N=C(\CN2CCCCC2)NCCNS(=O)(=O)c2ccc(C)cc2)cc1	13856281	PIZFRFXSHWMUJJ-UHFFFAOYSA-N	492.667	2.445	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)c1C	20280778	LHGJBZBCROJGNR-FQEVSTJZSA-N	471.510	2.230	30	40	JEEB	
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)OCC=C)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4237023	NOESKNAJJDPGLE-CUBWWMDSSA-N	461.584	2.433	30	40	JEEB	biogenic,in-vitro
C/C(Cl)=C/Cn1c(N/N=C2/C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C	8816606	WSHWGDYPYQSBDY-YVMONPNESA-N	492.721	2.097	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(Cc4ccccc4Cl)C3)CC2)cc1	10452016	XVVNDSKDOKEFED-LJQANCHMSA-N	486.981	2.093	30	40	JEEB	
O=C(Cc1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(Cc2ccccc2)CC1	20354798	GINSXGYLSCBCIW-FGZHOGPDSA-N	484.647	2.063	30	40	JEEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101311563	CJWKMARYEFXAKW-UOCPZWJTSA-N	465.322	2.054	30	40	JEEB	
C=CCN1C(=O)[C@](CNCCc2ccc(OC)c(OC)c2)(Cc2ccc3c(c2)OCO3)C(=O)N=C1O	1850154	WOFSVRXIOQBNGX-SANMLTNESA-N	495.532	2.263	30	40	JEEB	
COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20461365	FPPZLAJXJZUQEV-QFIPXVFZSA-N	467.522	2.399	30	40	JEEB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCc2cn3ccccc3c2C#N)cc1C	32901346	YIPZIRATTQTXKW-XMSQKQJNSA-N	453.520	2.295	30	40	JEEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	6461701	XYXBCDCYEIMCOW-ZRELAVNMSA-N	477.542	2.377	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)CC1	9727873	ITNVMYQAONIEHM-UHFFFAOYSA-N	495.952	2.145	30	40	JEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1	12794646	WLHJZPZGRGMPDI-KRWDZBQOSA-N	461.522	2.240	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C)o1	408957527	TXPWQOVACQKZNU-VABOSUEISA-N	472.498	2.109	30	40	JEEB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2C#N)c(C)c1	9806342	LDSBHSUQASLVDP-IBGZPJMESA-N	454.552	2.392	30	40	JEEB	
C=CCn1c(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc2cc3c(cc2c1=O)OCCO3	28556130	STTDCJPYXJMXEI-UHFFFAOYSA-N	476.489	2.045	30	40	JEEB	
CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21	102557406	JHCOIVSOEOQYKR-FSLHIAPTSA-N	491.544	2.352	30	40	JEEB	
COc1cc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1OC(C)=O	3646282	LNVBPRHKBKBCCC-SFHVURJKSA-N	459.458	2.183	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C	9070907	RYLWFVMKKZXQQN-LJQANCHMSA-N	470.482	2.466	30	40	JEEB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O	12687111	RBJVSBWYQBJPGU-AVRWGWEMSA-N	451.571	2.339	30	40	JEEB	
CCOC(=O)c1ccc(N2CCN(C(=O)CCc3c(C)nc4c(C#N)cnn4c3C)CC2)nc1	25116447	KJAVLEWLAHABQA-UHFFFAOYSA-N	461.526	2.071	30	40	JEEB	
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304437	KGSTVUHLXBZKQR-AEZKDZDTSA-N	462.549	2.384	30	40	JEEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N\c1cccc(C(=O)O)c1	104145042	XDOAYAFVRUOMKQ-JCMHNJIXSA-N	498.579	2.203	30	40	JEEB	
COC(=O)C[C@@H](C1=C(O)c2ccccc2C(=O)C1=O)c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C	230482977	RGDYBDZDRUEEGS-WMLDXEAASA-N	472.519	2.241	30	40	JEEB	
CCOC(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	245239640	LJNCRMQIEZEHFK-RAZVHJQOSA-N	491.356	2.373	30	40	JEEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc([N+](=O)[O-])cc1	8996207	XTZIBCOYEGJUAT-NHFXJNLRSA-N	453.451	2.349	30	40	JEEB	
N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9337540	WBJBADNBTSYEPO-UHFFFAOYSA-N	470.551	2.197	30	40	JEEB	
COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20358872	REJQQXPLKBQOPF-OAQYLSRUSA-N	467.522	2.399	30	40	JEEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507863	UCJDWUUJNLGVQW-BLUJNEACSA-N	474.560	2.264	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32639660	HWFUOCJNUFQTLL-XNONZUHUSA-N	469.585	2.211	30	40	JEEB	
CO[C@H]1C=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)C1	35980702	OOFWQVPRPSNJKI-GQOCTPOGSA-N	480.561	2.449	30	40	JEEB	
COC(=O)C[C@H](C1=C(O)c2ccccc2C(=O)C1=O)c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C	230483054	RGDYBDZDRUEEGS-YOEHRIQHSA-N	472.519	2.241	30	40	JEEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(F)cc1	8737967	RLAHQDJIXHUVKT-MRJHHRETSA-N	489.569	2.449	30	40	JEEB	
CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c1	14093013	IKCQQUYMQRWWAH-UHFFFAOYSA-N	478.596	2.440	30	40	JEEB	
O=C(c1ccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ccc(F)cc2)CC1	9529895	DAQVBYGQHKMYMO-VQTJNVASSA-N	474.583	2.278	30	40	JEEB	
COCc1cc(C)nc(SCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)c1C#N	12650211	GVDMFYBKJDYPLX-UHFFFAOYSA-N	489.623	2.221	30	40	JEEB	
COc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32508390	CCTUMMZVYLMOIW-XWFMMPOZSA-N	483.612	2.207	30	40	JEEB	
COc1ccc(C(=O)/C(C#N)=c2/s/c(=C/c3cc(Cl)c4c(c3)OCO4)c(=O)n2C)cc1	104734066	UXLJJFFWRKCUQQ-DDFYICFLSA-N	454.891	2.223	30	40	JEEB	
COCCN1C(=O)/C(=C\Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)C(=O)NC1=S	105210070	UJYPGZCXVKAOAO-PDGQHHTCSA-N	453.524	2.160	30	40	JEEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	409072356	BVFPRELMIRCHNY-UHFFFAOYSA-N	458.517	2.106	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(CC(C)C)[C@H]3CCS(=O)(=O)C3)nc12	12515338	VCXFQAUPMWWEFJ-INIZCTEOSA-N	461.613	2.469	30	40	JEEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	12642900	AATCKXYDRPXXOH-XGVVWFOMSA-N	467.541	2.227	30	40	JEEB	
CN1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3sc4c(c3C#N)CCC4)nc2)CC1	35392881	RJPQKZJHSMSEAC-UHFFFAOYSA-N	477.637	2.170	30	40	JEEB	
N#C[C@@H](C(=O)NCCNC(=O)[C@H](C#N)C(=S)Nc1ccccc1)C(=S)Nc1ccccc1	12273690	NYEUCDVTOMVMAH-ROUUACIJSA-N	464.576	2.377	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C	102929578	ZMXGVFFHFBSXIM-ZMESVYRVSA-N	470.482	2.310	30	40	JEEB	
CCOc1cc(/C=N/n2c(C)nnc2S)cc(I)c1OCC(=O)O	408874187	ADDMOQRCULENKN-OMCISZLKSA-N	462.269	2.224	30	40	JEEB	
COc1ccc(OC)c(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9422772	LNHTVJZVQZZTNM-WZYNPICQSA-N	476.532	2.348	30	40	JEEB	
Cc1c(C#N)c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)n(C2CCCCC2)c1C	95961517	HDGSUAHCHYHVPA-FQEVSTJZSA-N	461.632	2.225	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC#N	409403689	IYCUAWRMAIQWLW-GVAFMPQTSA-N	477.258	2.343	30	40	JEEB	
Cc1nnsc1CNC(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1	585292929	BBXNFWVCRBYIKC-CYBMUJFWSA-N	455.573	2.470	30	40	JEEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	6507056	VWQWXZAWFPZJDA-ZREJNZRDSA-N	462.539	2.197	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102862360	FKZXTUZQOFQTMO-JBCNATCCSA-N	467.478	2.357	30	40	JEEB	
O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(S(=O)(=O)O)cc2cc1CCCCCS	228981891	SWSVMVVYDXSECD-UHFFFAOYSA-N	470.568	2.223	30	40	JEEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc(C(=O)N5CCNC(=O)C5)cc4)CC3=O)n2)cc1	604419719	WZONCHHQADYHMQ-UHFFFAOYSA-N	489.557	2.107	30	40	JEEB	
CC(=O)Oc1cccc([C@@H]2C3=C(c4ccccc4C3=O)N(C(C)=O)c3c2c(=O)n(C)c(=O)n3C)c1	1451709	HMJYYRYQXBBCKV-LJQANCHMSA-N	471.469	2.115	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1	9471259	FULPPVJJFBPGHD-SFHVURJKSA-N	457.395	2.090	30	40	JEEB	
C=CCNC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1	12784551	WOTGRZAQYUTWQH-SFHVURJKSA-N	460.625	2.371	30	40	JEEB	
CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2ccc(NC(C)=O)cc2)N1C	31852870	NLHYKSVARBVTRF-OQTKLTTDSA-N	472.457	2.348	30	40	JEEB	
CCc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5955350	CTCYOPSKCJOLSB-BVAFDOMYSA-N	452.532	2.444	30	40	JEEB	
COc1ccc(CCn2c(N/N=C/c3cccc([N+](=O)[O-])c3)nc3c2c(=O)n(C)c(=O)n3C)cc1	9914352	LBJOVZQFCJYNJN-ZVHZXABRSA-N	477.481	2.039	30	40	JEEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CCC(C(N)=O)CC1	12421202	WROIFOCCSVGRBC-UHFFFAOYSA-N	457.556	2.480	30	40	JEEB	
O=C(COC(=O)/C=C/c1nc2ccccc2o1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	12679450	QSXHSMQEOZHQEW-ZHACJKMWSA-N	468.491	2.494	30	40	JEEB	
CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc21	23909332	JWOAAJJKMVNFQG-UHFFFAOYSA-N	476.580	2.257	30	40	JEEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	118919144	PZKVVXINSMMEGU-ATOLMELDSA-N	475.586	2.128	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3c(C(=O)OC)sc(N)c3C(=O)OC)cc2C1=O	9124922	UGAAPAKSKZIHMO-UHFFFAOYSA-N	458.448	2.043	30	40	JEEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(CC(=O)OCc1ccccc1)c1ccccc12	9695335	RVIAUAMCMFAWDA-HHHXNRCGSA-N	488.496	2.395	30	40	JEEB	
COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2C#N)cc1	9745566	HLWGZGLDCVSKQN-SFHVURJKSA-N	470.551	2.255	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CCC(=O)Nc2ccc(N3CCCC3=O)cc2)CC1	15445515	LAIHRJKNRKNTFW-UHFFFAOYSA-N	481.578	2.020	30	40	JEEB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1	9615001	ABVJBXTWQUSQOP-GOSISDBHSA-N	451.508	2.134	30	40	JEEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	20392993	ACDXUHNGIDXQQA-SANMLTNESA-N	479.533	2.409	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32639658	HWFUOCJNUFQTLL-PKNAGCDMSA-N	469.585	2.211	30	40	JEEB	
Cc1ccccc1-n1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)N1CCOCC1	102963000	APRDSBBXVZLYLT-YIHBBQGESA-N	497.523	2.171	30	40	JEEB	
C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O	2391506	CUCNYPGTMCNUDK-UHFFFAOYSA-N	480.498	2.121	30	40	JEEB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N(C#N)Cc2ccccc2)[C@H]1OS(C)(=O)=O	4887152	ZUQUBSYMNMUBGH-NVNANWAMSA-N	474.535	2.169	30	40	JEEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1sccc1C#N	9884316	NTPZGOQSTVYLGE-IBUXWKBASA-N	468.944	2.333	30	40	JEEB	
N#Cc1ccc(CN2CCCN(C(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)CC2)cc1	23753160	DSAVUTVVYWWUKB-HHHXNRCGSA-N	471.561	2.376	30	40	JEEB	
Cc1c(C#N)c(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)n(C[C@@H]2CCCO2)c1C	36451081	NZCGSDKFBXCTNZ-SFHVURJKSA-N	491.639	2.162	30	40	JEEB	
C#C[C@@](C)(CC)OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	96305971	VVOQRQCRKIRFFQ-ZBLYBZFDSA-N	463.578	2.233	30	40	JEEB	
Cc1ccc(-c2c3c(n([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1	5536881	LRPQGROTWAFGTD-JHVSNHCVSA-N	484.574	2.192	30	40	JEEB	
Cn1c(N/N=C/c2cccnc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C	9463673	FOCLPRNCOWSCNF-FOKLQQMPSA-N	468.315	2.086	30	40	JEEB	
O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(O)cc2O)c1)N1CCOCC1	9540066	JAEURVFJSXAWQL-RGVLZGJSSA-N	470.960	2.093	30	40	JEEB	
COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc(OC)c1	13085534	DQKZSZVMVBAHAT-XMMPIXPASA-N	493.564	2.435	30	40	JEEB	
Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)c2ccccc2)CC1	100104965	KQTMHACGEZVQMF-KOEQRZSOSA-N	462.510	2.259	30	40	JEEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918770	DADOOOYPFQVZKE-CSWMXQDMSA-N	499.608	2.131	30	40	JEEB	
COC(=O)COc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409402352	DYNKRPYBTFWDDM-JLMKVHRTSA-N	463.284	2.151	30	40	JEEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OCC(=O)N(C)C	2657769	FGBABUOZMOPOBN-RGVLZGJSSA-N	470.345	2.237	30	40	JEEB	
COc1cc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc(OC)c1OC	3305242	BVKKWSLFOPKYSJ-SKGUDZDDSA-N	491.569	2.050	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	9328609	DQWRMZNBJIQBEA-SFHVURJKSA-N	457.395	2.090	30	40	JEEB	
CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3cccc(C)c3)c(=O)n2-c2ccc(F)cc2)CC1	12976070	CWTSCZOZEHENIZ-RGSHQYCDSA-N	476.577	2.014	30	40	JEEB	
O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(Cc2ccccc2)CC1	20354799	GINSXGYLSCBCIW-FCHUYYIVSA-N	484.647	2.063	30	40	JEEB	
N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1	36366394	BGSMOINRIZQWHJ-NRFANRHFSA-N	451.458	2.470	30	40	JEEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3cccc(OC)c3)C2=O)nnc1-c1ccco1	89917245	ZMFXOBMJFQJAFY-JOCHJYFZSA-N	482.522	2.323	30	40	JEEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)cc(I)c1OCC(=O)O	166412552	KWYADERETURNEA-DNTJNYDQSA-N	480.214	2.393	30	40	JEEB	
CCOC(=O)COc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409356950	ICCHTWREZIAUAJ-UHFFFAOYSA-N	456.411	2.233	30	40	JEEB	
CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)n1	12756075	QFOILFXFDMUKHD-UHFFFAOYSA-N	487.538	2.086	30	40	JEEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@H]1CCS(=O)(=O)C1	24829170	SHCJLUHXXIEDKT-STQMWFEESA-N	451.530	2.394	30	40	JEEB	
C#CCOc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409402885	GMRMWBPVMIZSTB-MGBSGCIJSA-N	476.270	2.453	30	40	JEEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)Nc1ccc(Br)cc12	1801072	AEOAJKGHNNIYCN-FQEVSTJZSA-N	463.284	2.406	30	40	JEEB	
NC(=S)N/N=C1\C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C(=O)Nc1ccc(Cl)cc1	8655328	WWZIQDJTASLMPS-HYGVVEGASA-N	450.307	2.311	30	40	JEEB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc(C(=O)NC)c1C	12875107	BOEDMJQTMFYUNI-UHFFFAOYSA-N	486.506	2.241	30	40	JEEB	
NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1	13135824	XKBCXDPBWJSVLT-UHFFFAOYSA-N	487.538	2.224	30	40	JEEB	
CCOC(=O)c1cnn(-c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)cc2)c1C	24572756	QZUDFBKENUMBSH-UHFFFAOYSA-N	481.534	2.488	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OC)cc1	408959050	YDEHJNWVMWSLHD-ASVXZCSJSA-N	498.536	2.216	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nnc1-c1cccc(C)c1	3405672	VUHXHHUQKSOXMI-UHFFFAOYSA-N	450.524	2.368	30	40	JEEB	
C[C@H](OC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)C(=O)Nc1ccccc1C#N	10689013	RSFISJPQVIAGTN-MAUKXSAKSA-N	457.508	2.200	30	40	JEEB	
COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	12323692	DUNZBEZSEQWPGQ-NRFANRHFSA-N	452.511	2.013	30	40	JEEB	
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	13564592	RKDUNCGYTRJALJ-LJQANCHMSA-N	489.532	2.477	30	40	JEEB	
COc1ccc([C@H](C#N)N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)cc1	49581060	XILCOTQXRODUNC-QHCPKHFHSA-N	465.510	2.463	30	40	JEEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/N1C(=O)c2ccccc2C1=O	408739835	AVVOPRGDRCHPLO-SCDDIDHTSA-N	471.292	2.095	30	40	JEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	8896715	UTLLZTZXQVQYTI-LJQANCHMSA-N	485.562	2.457	30	40	JEEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)cc2)CC1	12421236	GYJVVJJJRYYJPX-UHFFFAOYSA-N	457.556	2.336	30	40	JEEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24192949	UEEGEELJDCNGPX-HHHXNRCGSA-N	473.529	2.284	30	40	JEEB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN3CC(=O)C(c4ccccc4)=C3N)c2)cc1	3216415	GWKPDVJORDBPEE-UHFFFAOYSA-N	478.530	2.353	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1OC	9046824	UWCSZXCRMMPZKK-JBCNATCCSA-N	456.495	2.359	30	40	JEEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)n(Cc2ccccc2)c1C	9255875	YZKQEHJJJHOPOL-UHFFFAOYSA-N	454.494	2.416	30	40	JEEB	
NS(=O)(=O)c1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1	100006021	GQPNGYAOSKNWRF-HIXSDJFHSA-N	464.463	2.461	30	40	JEEB	
N#Cc1c(N2CCN(c3ccc(F)cc3)CC2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C1CC1	2659810	ZYZBQHFKIGYZKL-UHFFFAOYSA-N	458.501	2.183	30	40	JEEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c1	9122151	IMFSDPSZAMTBOK-MOBKVPTQSA-N	452.507	2.458	30	40	JEEB	
Cc1ccccc1-n1c(=O)/c(=C\c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)N1CCOCC1	12565038	APRDSBBXVZLYLT-TVDLNIMFSA-N	497.523	2.171	30	40	JEEB	
CO[C@@H]1C=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)C1	16734788	OOFWQVPRPSNJKI-UQJUWTFNSA-N	480.561	2.449	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)CC1	8861194	JGSKGMQVWJOULY-NRFANRHFSA-N	492.557	2.025	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccc(C#N)cc2)c1	9580373	GRPNIQMEMWRLDH-UHFFFAOYSA-N	472.567	2.443	30	40	JEEB	
COc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32508392	CCTUMMZVYLMOIW-LHUFXSHWSA-N	483.612	2.207	30	40	JEEB	
COc1cccc(C(=O)/C(C#N)=c2\s/c(=C\c3cnn(C)c3)c(=O)n2-c2cccc(C)c2)c1	102697866	KJTOWGWNDBSOOO-FQYWZOHRSA-N	456.527	2.336	30	40	JEEB	
CCOC(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	245239641	LJNCRMQIEZEHFK-VOGVJGKGSA-N	491.356	2.373	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1	408955280	QHRMVUBRMGDVCY-IVWHYVCYSA-N	468.510	2.207	30	40	JEEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\C(=O)Nc4ccccc43)NC2=O)cc1	8768982	BYHLJEMXSMKTBQ-MRXNPFEDSA-N	465.491	2.136	30	40	JEEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cs1	10021449	AOCWKNWTZXOJCA-UHFFFAOYSA-N	450.542	2.321	30	40	JEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1	20228317	YKIIWGVLNFRELA-OAQYLSRUSA-N	466.490	2.384	30	40	JEEB	
COc1ccc(S(=O)(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1NC(C)=O	30595844	BQYDZNHCQDQSJX-UHFFFAOYSA-N	471.495	2.284	30	40	JEEB	
C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	3404358	UQXVOEGUDODMGS-UHFFFAOYSA-N	498.609	2.430	30	40	JEEB	
COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc1	4180969	XQUXMOKHPDUBED-TVSCDJBNSA-N	458.496	2.342	30	40	JEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(NC(=O)c3ccccc3)c2C)c1	16558635	GUHYZAVBKOGTNW-UHFFFAOYSA-N	493.541	2.440	30	40	JEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccc(F)c1	408941929	DEFAGURCYPOVAZ-XIABNSLWSA-N	486.500	2.346	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c1C	8817609	GZSSSOHXNRPRAL-OAQYLSRUSA-N	485.512	2.468	30	40	JEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32639602	HFHXNNVDMQRZDJ-NZQCTYEBSA-N	450.323	2.303	30	40	JEEB	
COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803980	ZWBTVBYYHPQPEZ-JPOGYNCRSA-N	493.516	2.026	30	40	JEEB	
C=CCNc1nc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cs1	9980979	HLNRGHUHOIYKNX-UHFFFAOYSA-N	484.987	2.084	30	40	JEEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	12296664	PZKVVXINSMMEGU-ARRNKUORSA-N	475.586	2.128	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c1C	8860141	OJLFLHFFAPEQOQ-NRFANRHFSA-N	482.537	2.114	30	40	JEEB	
C=CCn1c(SCC(=O)N(CCCC)c2c(N)n(CCC)c(=O)[nH]c2=O)nc2ccccc2c1=O	9882532	QNXFRLMSFACWRP-UHFFFAOYSA-N	498.609	2.350	30	40	JEEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	19909301	GXJISIOPLWMKPJ-PZORDLPLSA-N	478.519	2.486	30	40	JEEB	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)CCNC(=O)c2ccc(Br)cc2)c1	62573961	BADCHROVZSXHKT-UHFFFAOYSA-N	498.377	2.442	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	102702068	HUUWHALUTPIIJL-FPUHYBSFSA-N	455.488	2.082	30	40	JEEB	
CCC(=N/NC(=S)NCCN1CCCCC1)/C(CC)=N\NC(=S)NCCN1CCCCC1	104201312	PKTSZWVEIDJBJO-DQIQZUARSA-N	482.768	2.418	30	40	JEEB	
CSCC[C@@H](NC(=O)c1ccco1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13073574	BMNUCTHGYWSVDR-MRXNPFEDSA-N	464.569	2.240	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1OC	408948047	KCNIJCYFPFWHHY-ASVXZCSJSA-N	498.536	2.216	30	40	JEEB	
N#Cc1c(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)nc(-c2ccccc2)c2c1CCCC2	20646391	NBOCZVQQRONPIL-HXUWFJFHSA-N	473.577	2.443	30	40	JEEB	
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312652	CNKONQACFVPFHH-FGRRUMEVSA-N	462.549	2.384	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)CC1	9723945	WDHFRHADRJPOJL-UHFFFAOYSA-N	486.557	2.498	30	40	JEEB	
CCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(CC)CC2)SC1=S	11614264	BWRGIVHEKBJOCW-RGEXLXHISA-N	489.667	2.335	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1	24506478	JCVVUPPXKACJOM-UHFFFAOYSA-N	469.485	2.066	30	40	JEEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1	409355913	FHWJRWBVGCZEMF-UHFFFAOYSA-N	492.532	2.349	30	40	JEEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	8789853	LFHYHJHRXQUQHI-DRUBHMQZSA-N	472.582	2.248	30	40	JEEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24192982	NYOFXHMHUXLKEI-MHZLTWQESA-N	491.544	2.126	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1C	102928148	OOKFRXWHUVWLJV-HOGKFDNTSA-N	452.507	2.463	30	40	JEEB	
COC(=O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409408836	ZNUYAJQXJDQLEI-MWDDYTRKSA-N	463.284	2.151	30	40	JEEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cnn1-c1ccccc1	8860130	ZTRRZFQBBKFCFM-QHCPKHFHSA-N	473.533	2.486	30	40	JEEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)cc1	17042935	CGLDRJBHOSUEBV-GBYSFBBLSA-N	492.536	2.016	30	40	JEEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918772	DADOOOYPFQVZKE-RIEWZTGPSA-N	499.608	2.131	30	40	JEEB	
CCOC(=O)C(=O)[C@@H](/C(=N/N(C)C)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2[nH]c1=O	16958159	IKKCDXPZMQQPIR-NOPHUTMOSA-N	477.521	2.312	30	40	JEEB	
COC(=O)C(=O)/C(=C/NC(=S)N/N=C1/C(=O)Nc2ccccc21)C(=O)c1c(C)[nH]c2ccccc12	17223303	FBUFGRLOILTEBD-RVDMUPIBSA-N	489.513	2.106	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	20267044	BPNVUQYVMNINDB-QFIPXVFZSA-N	466.490	2.074	30	40	JEEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32502823	OWZFIVQBUZUXBP-ZKACAFABSA-N	482.628	2.269	30	40	JEEB	
CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2ccc(NC(C)=O)cc2)N1C	104301997	NLHYKSVARBVTRF-JEUSGNRISA-N	472.457	2.348	30	40	JEEB	
CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	22059335	FEBLZLNTKCEFIT-SCNHQGDISA-N	452.494	2.367	30	40	JEEB	biogenic,in-vitro
COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCC(=O)N1CCOCC1	33743840	YOOODBTVWQLGDZ-XYGWBWBKSA-N	483.546	2.398	30	40	JEEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)nc3ccccn23)C(=O)C(=O)N1CCN1CCOCC1	102533272	KQVYSCBXKYJFHF-BUANBSPESA-N	476.533	2.405	30	40	JEEB	
COc1cccc([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)c1OC	102737303	OXPLELKPICGQFK-YDJIHCHBSA-N	454.527	2.484	30	40	JEEB	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1	8427463	BVPJMCVKAJNCNF-HZHRSRAPSA-N	480.485	2.159	30	40	JEEB	
COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	9271511	HYKBBASKQSVSQD-NHFXJNLRSA-N	472.494	2.059	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	101307707	OJMRUPKIVQYIMP-UZXCTNKVSA-N	461.359	2.305	30	40	JEEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	8789854	LFHYHJHRXQUQHI-QLDAUJOWSA-N	472.582	2.248	30	40	JEEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1OC	32508234	OXKCAAQQJVLMHU-PYDWJGINSA-N	490.559	2.277	30	40	JEEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)c(OC)cc21	101035587	KDPXFSWOYUBVOZ-DQRAZIAOSA-N	459.549	2.345	30	40	JEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102554659	UPPKLPQGPSGVSC-YDJIHCHBSA-N	456.451	2.424	30	40	JEEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	102749454	XROTVPXVYDFALH-NHFXJNLRSA-N	457.914	2.498	30	40	JEEB	
O=C(CCCC(=O)ON1C(=O)CCC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	149837586	SNBZBHTXJNHQBJ-UHFFFAOYSA-N	487.512	2.217	30	40	JEEB	
C=CCN(CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	6073499	IHOWRWZSZUUKCI-YVSFHVDLSA-N	452.338	2.425	30	40	JEEB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)C1=O	9441811	USDORFYFGKNVFF-XMMPIXPASA-N	497.577	2.343	30	40	JEEB	
C=CCNC(=O)NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1	18248337	NLCFZRTZRBGCBC-KRWDZBQOSA-N	454.508	2.126	30	40	JEEB	
COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604404602	FPQKYSXOXHYYLK-LZAZYHHXSA-N	469.490	2.337	30	40	JEEB	biogenic
CC(C)(O)C#Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2oc(C(C)(C)O)cc2c1	9189881	LGDDSGRLCFNLFP-UHFFFAOYSA-N	484.574	2.403	30	40	JEEB	
CO[C@H]1C=CC=C([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)C1	16734791	OOFWQVPRPSNJKI-CODAWKSHSA-N	480.561	2.449	30	40	JEEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	16741025	IPVLSJAUJHLJEC-ZVDNPCSMSA-N	453.586	2.389	30	40	JEEB	
N#Cc1ccsc1NC(=O)CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	23873174	KETQJESVAJOXKF-UHFFFAOYSA-N	476.580	2.116	30	40	JEEB	
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314830	LFXITUODMWUFRD-NUQINZOXSA-N	457.549	2.260	30	40	JEEB	
N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	14604413	VSCFNNDYBFJEOU-UHFFFAOYSA-N	453.442	2.489	30	40	JEEB	
N#Cc1c(CCCNC(=O)CCc2nc3ccccc3c(=O)[nH]2)nn(-c2ccc(F)cc2)c1N	25161001	UPLSCMYBXXUQLL-UHFFFAOYSA-N	459.485	2.383	30	40	JEEB	
CCc1nnc(S)n1/N=C/c1cc(I)c(OCC(=O)O)c(OC)c1	408875423	ISKSCTGMUHIRFX-OMCISZLKSA-N	462.269	2.088	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C	8920208	HODMGZHUUDXHNW-LJQANCHMSA-N	470.482	2.466	30	40	JEEB	
C=CCNc1nc(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)cs1	14186843	ZOCMEEPFUHSPDE-UHFFFAOYSA-N	453.318	2.415	30	40	JEEB	
O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O	3273026	XROCZERGBSEKJR-RGVLZGJSSA-N	499.958	2.295	30	40	JEEB	
C[C@]12C(=O)N(/N=C/C(=O)NCCc3c[nH]c4ccccc34)CC(=O)N1CCc1c2[nH]c2ccccc12	12296716	BWPOTENCSAZYED-RMTFRRHQSA-N	482.544	2.436	30	40	JEEB	biogenic
COc1ccccc1OC[C@H](O)C[N+]1([O-])CC[N+]([O-])(CC(=O)Nc2c(C)cccc2C)CC1	65748597	BIUBGFGNJNWYSV-RHKGEPBNSA-N	459.543	2.333	30	40	JEEB	in-vitro
COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8438648	KJQKEZXWBMSRFE-FQEVSTJZSA-N	454.479	2.367	30	40	JEEB	
COc1ccccc1N1C[C@H](/C(O)=N/c2nnc(SCC(=O)N3CCOCC3)s2)CC1=O	9517923	OEJZRBWONZARDE-CYBMUJFWSA-N	477.568	2.139	30	40	JEEB	
CCN(CC)C(=O)CSc1nnc(SCC(=O)N(CCC#N)c2ccc(F)cc2)n1N	12928789	LGYVDFJQMFKRJM-UHFFFAOYSA-N	465.580	2.130	30	40	JEEB	
CN(CC(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	13957806	ZYGNKWSBPPQBGV-UHFFFAOYSA-N	461.283	2.386	30	40	JEEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	20332009	JDSCTFWBSHMHRY-HSZRJFAPSA-N	480.517	2.377	30	40	JEEB	
N#Cc1ncn(CN2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1	97134809	FOJXRLWSLAOWEB-UHFFFAOYSA-N	468.383	2.151	30	40	JEEB	
CC(C)OC(=O)C1=C(NN2CCN(CC(F)(F)F)CC2)O/C(=C\c2c[nH]c3ncccc23)C1=O	219331746	VIIFLQJEKHVDMB-YBEGLDIGSA-N	479.459	2.351	30	40	JEEB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	2773599	DOHRFZHTJLRZQS-FBHQFGEZSA-N	475.526	2.319	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC	8996771	ITKKXQAIFCMAEZ-MOBKVPTQSA-N	468.506	2.458	30	40	JEEB	
CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N	9284132	JMYQANJQHZHABC-UHFFFAOYSA-N	491.547	2.134	30	40	JEEB	
CCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1OC	12580171	NUKJIYLXWDAMSU-KGENOOAVSA-N	464.500	2.469	30	40	JEEB	
CCOC(=O)[C@H]1C(c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	13408050	LJNCRMQIEZEHFK-KYQOMENCSA-N	491.356	2.373	30	40	JEEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319173	UIMIOOBACKOLPQ-XTPAXOCXSA-N	453.586	2.307	30	40	JEEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)c1C	8835087	ITDUAQDWWQUAKH-OAQYLSRUSA-N	482.537	2.114	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	20561288	KFFLFDYNZODULP-OYYNGEPBSA-N	458.467	2.397	30	40	JEEB	
COc1ccc(/C=C2\Oc3c(CN4CCN(CCO)CC4)c(O)cc(C)c3C2=O)c(OC)c1OC	20589622	ZATPSMLFEYXUEQ-STZFKDTASA-N	484.549	2.453	30	40	JEEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	2489165	HLADKIMQRVVISO-HHHXNRCGSA-N	491.519	2.423	30	40	JEEB	
CCOc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCC(=O)N(C)C	9713756	YBZXSBCECDUCDA-SSDVNMTOSA-N	499.387	2.408	30	40	JEEB	
Cc1cccc(-c2nnc(N3CCc4nc(O)c(C#N)cc4C3)n2CCCNC(=O)C(C)C)n1	1542618681	KOCYOBADTVOUOO-UHFFFAOYSA-N	460.542	2.346	30	40	JEEB	
O=C1C=C/C(=C(\c2ccc(O)c(S(=O)(=O)O)c2)c2ccccc2C(=O)O)C=C1S(=O)(=O)O	4404471	MWLRLGUCYPNINM-UNOMPAQXSA-N	478.456	2.050	30	40	JEEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc2c1OCO2	96335812	CYEZMWROTLRWGR-LJQANCHMSA-N	472.519	2.396	30	40	JEEB	
CCOc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309283	JDXMCFNPSSHJGU-PKNAGCDMSA-N	469.585	2.211	30	40	JEEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c([N+](=O)[O-])c1	409276426	QZQMEDXDXDLTPO-UHFFFAOYSA-N	474.271	2.376	30	40	JEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(F)cc1	17245726	XKKYZHWBBQFLCB-IBGZPJMESA-N	462.499	2.301	30	40	JEEB	
COC(=O)c1ccc(/C=C2\Oc3c(CN4CCN(CCO)CC4)c(O)cc(C)c3C2=O)cc1	20590553	WWCFLLMNAQUGBR-STZFKDTASA-N	452.507	2.213	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32507533	UQJFVOMFEXUUIC-DULHLBTOSA-N	485.603	2.380	30	40	JEEB	
O=C(COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O)N1CCOCC1	409362444	VIYZXDPOPMKMRK-UHFFFAOYSA-N	458.474	2.375	30	40	JEEB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)ON=C1CCCC1	5957553	GIHGPMYOIHAAGA-QFBILLFUSA-N	474.558	2.217	30	40	JEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	9130755	ACCFRRLIPGJRRD-IEBWSBKVSA-N	455.488	2.239	30	40	JEEB	
C=CCn1c(SCC(=O)N2CCN(c3ncccn3)CC2)nnc1[C@@H]1COc2ccccc2O1	13120901	RTNLHUPKYNALQJ-IBGZPJMESA-N	479.566	2.208	30	40	JEEB	
C=CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc(OC)c1OC	14229109	LZHLYIJNNHJGAM-UHFFFAOYSA-N	462.524	2.411	30	40	JEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1	24147378	TVPXLSWFRUHQOA-HHHXNRCGSA-N	491.544	2.126	30	40	JEEB	
CCCCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C	96306591	RRLANQNMFWWKSW-SRZZPIQSSA-N	463.336	2.451	30	40	JEEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319170	UIMIOOBACKOLPQ-VCASGEJDSA-N	453.586	2.307	30	40	JEEB	
CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	118912461	FEBLZLNTKCEFIT-WPTWGDHWSA-N	452.494	2.367	30	40	JEEB	
C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(=O)CCC(=O)O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	198078281	VDJNUHGXSJAWMH-AJVKDZBKSA-N	474.550	2.219	30	40	JEEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	2489140	KBGBKBLCCBOZIO-SANMLTNESA-N	479.508	2.257	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)c1C	9065169	BMCOOMNDETWFBF-PGVNHDJNSA-N	485.537	2.464	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101311570	KDPSFZSTOXUYGT-YMGJWICHSA-N	479.349	2.445	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102432198	SGRLCOBYUJFTHN-ZHHPLPSFSA-N	482.533	2.466	30	40	JEEB	
CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	32906695	NNMPGIBXXKZIHS-UHFFFAOYSA-N	485.609	2.142	30	40	JEEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	102706457	PUAHSSGMDPQGAD-SQUHQTGPSA-N	461.517	2.144	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)cc1	102933472	IWBRXMLOQKAASF-AYWGPLOBSA-N	482.533	2.466	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1C	20280775	LHGJBZBCROJGNR-HXUWFJFHSA-N	471.510	2.230	30	40	JEEB	
CCNC(=S)N/N=C/c1cc(I)cc(Br)c1OCC(=O)O	33788183	RRDRJBOXNMDRNX-FZSIALSZSA-N	486.129	2.335	30	40	JEEB	
COc1ccc(CCn2c(N/N=C/c3ccc(N(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	9914344	KFGKBTHWOKWZIH-WGOQTCKBSA-N	475.553	2.197	30	40	JEEB	
N#Cc1ccc(CN2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1	13109347	ZVGTUXNBIGNSQF-UHFFFAOYSA-N	464.950	2.364	30	40	JEEB	
O=C(COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br)N1CCOCC1	409375768	PAINIXWQQIZZDB-SRZZPIQSSA-N	464.276	2.436	30	40	JEEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	23865596	BNWNMDCIAOUKPI-HSZRJFAPSA-N	468.579	2.064	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	32503786	HAIRXSXXLQPTGQ-NUQINZOXSA-N	474.004	2.462	30	40	JEEB	
C[C@@H]1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c2ccccc2S1	8724325	GAGBTKQCEPRYIJ-OAHLLOKOSA-N	459.549	2.297	30	40	JEEB	
CC1(C)Cc2c(C#N)c(N3CCN(CC(=O)N4CCOCC4)CC3)nc(-c3ccco3)c2CO1	9049730	NMSOOUVVKIETMP-UHFFFAOYSA-N	465.554	2.045	30	40	JEEB	
CCCCCCCCCCCC(=O)OCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	103592915	CQQHBIVRVBBXKP-UHFFFAOYSA-N	460.568	2.308	30	40	JEEB	
C[C@H]1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c2ccccc2S1	8724326	GAGBTKQCEPRYIJ-HNNXBMFYSA-N	459.549	2.297	30	40	JEEB	
C[C@@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)Nc1cccc(C#N)c1	8751101	YMYALDSLMKEQLN-WBVHZDCISA-N	466.519	2.290	30	40	JEEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1OCC#N	9562000	WVKRFYKKIGCBJB-CSKARUKUSA-N	473.507	2.043	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)cc1	35307938	GZLKIWJBJYCRJW-UHFFFAOYSA-N	495.605	2.176	30	40	JEEB	
COc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32508389	CCTUMMZVYLMOIW-JLBSRVSVSA-N	483.612	2.207	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	100936926	UDOBRHAEFPITPI-ZUINKLJDSA-N	466.459	2.442	30	40	JEEB	
CCOc1ccc(NS(=O)(=O)c2ccc(N/N=C(/C#N)C(N)=O)cc2)cc1Br	105970213	RPDCCDYCYUKCST-JCMHNJIXSA-N	466.317	2.425	30	40	JEEB	
CC(C)c1nnc(/N=C(\O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)s1	32788728	CUZGQKZZBDEIFJ-UHFFFAOYSA-N	463.541	2.160	30	40	JEEB	
COc1ccc(CCN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302682	XQWNMAVUZPDZGB-SBONIWPVSA-N	460.577	2.414	30	40	JEEB	
C=CCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c2ccccc21	102566370	OFZRXVMZYOLWRA-CESHLQFJSA-N	476.485	2.213	30	40	JEEB	
COC(=O)[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-]	409407607	MZAOWQFUQANCIX-WQFFQYHTSA-N	492.282	2.439	30	40	JEEB	
COc1ccc(NC(=O)C[S+]=c2nc(O)cc(NS(=O)(=O)c3ccc(C)cc3)[nH]2)cc1	409415941	DUBLRAPQADXXGL-UHFFFAOYSA-O	461.545	2.486	30	40	JEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN(C)C)cc1	20310221	LDYACUDZHKEOSY-FQEVSTJZSA-N	454.479	2.327	30	40	JEEB	
COc1ccc(/C=C2/C(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)/C(=N/C(C)=O)N2C)cc1OC	31852880	BCBYRGIBXNMMSF-FDRMXUHQSA-N	475.457	2.407	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32634805	BCFIUUDYQKIGFG-QDVZPWOHSA-N	461.512	2.091	30	40	JEEB	
C=CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(CC(=O)Nc3ccccc3C)nc12	38486850	CRGZZQUJBCAEDF-UHFFFAOYSA-N	488.548	2.330	30	40	JEEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	100936908	XYHORIRXSYNFIY-VJRAVMGKSA-N	452.432	2.051	30	40	JEEB	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCN2C(=O)c3ccccc3C2=O)cc1	115723998	LWPAUABODZZAIN-UHFFFAOYSA-N	477.535	2.046	30	40	JEEB	
C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C#N)cc1	14138872	HTBPDCBOYSENFV-KXBFYZLASA-N	485.518	2.053	30	40	JEEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCCN2CCOCC2)cc1	25460597	AGLRVQFITFFTRR-JOCHJYFZSA-N	494.577	2.371	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1F	408958253	VJBWRBPLKOPOKE-JXTZEJCMSA-N	486.500	2.346	30	40	JEEB	
C=CCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1=O	4110958	ANFCNSGZSRNCPM-KRWDZBQOSA-N	456.568	2.206	30	40	JEEB	
N#Cc1c(CCCNC(=O)c2cccc(N3CCCS3(=O)=O)c2)nn(-c2ccc(F)cc2)c1N	25164063	QUTINKYOYHRJMO-UHFFFAOYSA-N	482.541	2.368	30	40	JEEB	
C[C@@H]1CN(C(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	32985940	FYHOEYZYPDASGB-QCVBQINWSA-N	482.653	2.342	30	40	JEEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309469	RVTNUOYGEUQJLB-PKNAGCDMSA-N	453.586	2.430	30	40	JEEB	
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1OC	105762262	CZDWDMKYHMECBB-NZSCJIQFSA-N	456.524	2.468	30	40	JEEB	
CO[C@@H]1C=CC=C([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)C1	16734795	OOFWQVPRPSNJKI-XVWGUNQUSA-N	480.561	2.449	30	40	JEEB	
C=CCNC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl	21604884	UYBDUVNLXTUVKM-QMMMGPOBSA-N	474.160	2.268	30	40	JEEB	
C=C1C[C@@H]2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C)C(C)(C)C(=O)C[C@@H]3O	31160279	YGLJLBFWQLNDEJ-AUXUQFBSSA-N	488.533	2.010	30	40	JEEB	biogenic,in-vitro
C=CCn1c(N2CCN(C(=O)c3cccc(C#N)c3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556073	MEAIAACRLPCXNC-UHFFFAOYSA-N	457.490	2.188	30	40	JEEB	
Cc1cc(NC(=O)[C@@H](C)SCC(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)no1	69381588	JQRMCTSXYICSRC-CJNGLKHVSA-N	459.553	2.455	30	40	JEEB	
COC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-]	409407606	MZAOWQFUQANCIX-OWWRBYITSA-N	492.282	2.439	30	40	JEEB	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	1615811909	HPWMABTYJYZFLK-KVGANBKUSA-N	462.495	2.096	30	40	JEEB	biogenic
N#Cc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1	3272658	ZELWNZPQBPBTPY-UHFFFAOYSA-N	463.899	2.028	30	40	JEEB	
COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4824839	GGDHRBZBKSCHGZ-KDOFPFPSSA-N	465.440	2.337	30	40	JEEB	
COc1ccc(CCN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32503645	KMEYWEDVAKYYDZ-TWAXNNGESA-N	497.639	2.250	30	40	JEEB	
CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	226816030	PYMYFRCCGAWFTH-DJCHCHCVSA-N	467.613	2.239	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	32504772	IAFQEYXDIVJJDI-XNONZUHUSA-N	453.586	2.198	30	40	JEEB	
Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	8740034	CSTDPXBQOOLNCL-YAQQPDCCSA-N	485.817	2.281	30	40	JEEB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccccc2C#N)c(C)c1	9806338	LDSBHSUQASLVDP-LJQANCHMSA-N	454.552	2.392	30	40	JEEB	
N#Cc1c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])sc2c1CCC2	13074558	LQVVKFGDOFXCCD-UHFFFAOYSA-N	492.535	2.055	30	40	JEEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	16741138	GVKLNBZORIJMIG-BFESSNOMSA-N	461.359	2.305	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	20267143	JGAYUUOYYFUWFD-HSZRJFAPSA-N	480.517	2.464	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C	100471845	OSTXKLNZRCWPBJ-ASBZNUFUSA-N	485.537	2.419	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(I)c1O	408919382	XEBQSHOECVJCGY-GMKMDLSASA-N	464.259	2.392	30	40	JEEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c1C	4039269	NTQQGKVQLCZFSI-IBGZPJMESA-N	473.551	2.390	30	40	JEEB	
N#Cc1c(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)sc2c1CCC2	9711985	WJPAFJIGAVEPJK-LJQANCHMSA-N	452.536	2.173	30	40	JEEB	
N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)CC2)cc1	12569161	DPPCJMIEYBPMOW-QFIPXVFZSA-N	456.543	2.195	30	40	JEEB	
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	96030653	ISSQQUKLQJHHOR-KZIXGIPQSA-N	452.494	2.415	30	40	JEEB	in-vitro
CC1(C)OC(=O)C[C@@H](O)[C@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@@H]2[C@H](O)C[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	35456314	ITMCBHIQGZAEPX-ROSOLHFMSA-N	488.533	2.090	30	40	JEEB	biogenic,in-vitro
C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OCC)c(OC)c3)NC(=O)N2)CC1	67286778	YCBMQJDQGPVRPC-JOCHJYFZSA-N	458.559	2.069	30	40	JEEB	
CON(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c1	9960613	AHAQQWAWGQFJGB-UHFFFAOYSA-N	494.595	2.372	30	40	JEEB	
O=C(Cc1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(Cc2ccccc2)CC1	20354796	GINSXGYLSCBCIW-YADHBBJMSA-N	484.647	2.063	30	40	JEEB	
CN(CC(=O)NCC#Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2	32900405	NFYZAUKCAYQMAQ-UHFFFAOYSA-N	468.453	2.265	30	40	JEEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(N)=O	409278559	GBRCLFVPTATVEG-UHFFFAOYSA-N	474.271	2.376	30	40	JEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	13165386	BTVDZCFHNFLNBC-UHFFFAOYSA-N	476.580	2.194	30	40	JEEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(O)cc3O)nc(N3CCOCC3)n2)cc1	21964482	BBWHNBSIFHAXGT-CIAFOILYSA-N	452.431	2.217	30	40	JEEB	
COc1ccc(CCN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32503640	KMEYWEDVAKYYDZ-IGQVJXEMSA-N	497.639	2.250	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1Cl	102872205	DWTMDQZBNOFRHG-YDJIHCHBSA-N	457.914	2.498	30	40	JEEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)C(=O)O)ccc3C2=O)c(OC)c1OC	8790524	INAPSRNZRWBOPA-PGQWVYTBSA-N	457.435	2.297	30	40	JEEB	biogenic
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1ccc(C(=O)O)cc1	1655570	HFWJPPLSHANJKV-PXLXIMEGSA-N	498.579	2.203	30	40	JEEB	
CCOCCCNC(=O)/C(C#N)=c1\s/c(=C/c2ccc(C)o2)c(=O)n1-c1ccccc1C	33625989	XNAUKBUFPXUPSS-TVDLNIMFSA-N	451.548	2.155	30	40	JEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1	102487336	LEDZNVXNZMOSMT-HFEWCJDKSA-N	461.522	2.182	30	40	JEEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	34719910	RRXAKRKLEULYOS-OAHLLOKOSA-N	474.568	2.123	30	40	JEEB	
COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604406070	ZWBTVBYYHPQPEZ-XESZTULISA-N	493.516	2.026	30	40	JEEB	biogenic
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCC4=O)cc3)CC2)cc1	9512277	VZTIMGYCVGRSTI-UHFFFAOYSA-N	466.563	2.402	30	40	JEEB	
C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C#N	10883013	CRAXHDQICFACOT-KXBFYZLASA-N	485.518	2.053	30	40	JEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	32639325	IEFNWGYBWXGBSV-LWPKIGSASA-N	453.767	2.350	30	40	JEEB	
N#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)CS[C@H]2CCS(=O)(=O)C2)CC1	89781106	QFZMIAJUPMELJZ-IRXDYDNUSA-N	472.430	2.078	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)c1C	9353092	ZUWRZGHOROUGHD-ASBZNUFUSA-N	471.510	2.073	30	40	JEEB	
Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c(=O)c(C#N)c1C	12977586	SEQXUYHZBZIYBU-UHFFFAOYSA-N	457.556	2.324	30	40	JEEB	
O=C(COc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCOCC1	409408062	OVCNMVYHDPZISO-BYIOMEFUSA-N	459.502	2.218	30	40	JEEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1F	2489273	IADACHLYSDFSQL-SANMLTNESA-N	479.508	2.175	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)N(CC(C)C)c3c(N)n(CCCC)c(=O)[nH]c3=O)cc2C1=O	14669873	LSWAWUMVPGIVTP-UHFFFAOYSA-N	467.526	2.004	30	40	JEEB	
C=CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nnc1[C@H]1CCS(=O)(=O)C1	21999714	LMPWVZBFVFQDRP-INIZCTEOSA-N	492.623	2.060	30	40	JEEB	
COc1ccc(CCN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32503642	KMEYWEDVAKYYDZ-LYZRNWSOSA-N	497.639	2.250	30	40	JEEB	
CC(=O)N1CCc2cc(NC(=O)CN3CCN(c4oc(-c5ccco5)nc4C#N)CC3)ccc21	95948499	RMXSPFVXADNSOT-UHFFFAOYSA-N	460.494	2.476	30	40	JEEB	
COc1cc(/C=N/NC(N)=S)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408762386	OKBSHOAHWHWACS-QGMBQPNBSA-N	489.329	2.301	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccc(F)c1	408941927	DEFAGURCYPOVAZ-JXTZEJCMSA-N	486.500	2.346	30	40	JEEB	
COCCN(CCOC)C(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1	585293509	IJPOBGSIOISKRT-INIZCTEOSA-N	459.576	2.115	30	40	JEEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)O	4212883	IEKLVCVEJCEIJD-LYRWTKHRSA-N	492.540	2.311	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc(-c4ccsc4)no3)CC2)cc1	12978892	DTSYNHGMQVYGST-UHFFFAOYSA-N	457.537	2.135	30	40	JEEB	
COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	13692028	DJWSJVUNUJPUNE-NRFANRHFSA-N	454.527	2.336	30	40	JEEB	
Cc1ccsc1/C=c1/s/c(=C(/C#N)C(=O)NC[C@@H]2CCCO2)n(-c2ccc(F)cc2)c1=O	96793275	YGRNGWICMQCTFF-UJMVBQIASA-N	469.563	2.206	30	40	JEEB	
C#CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(N)(=O)=O)ccc21	100875545	ZZISFECCWSIWIX-JZJYNLBNSA-N	450.339	2.487	30	40	JEEB	
N#Cc1c(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n[nH]c1N	8965591	ASCFFISGCUMASD-UHFFFAOYSA-N	466.567	2.166	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCN(C)C)cc1OC	102744464	JQWMQYXDQDLNJN-MRJHHRETSA-N	456.543	2.428	30	40	JEEB	
O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1	6059930	XNJSBQPYHQJUAC-XQNSMLJCSA-N	458.544	2.321	30	40	JEEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc5c(c4)OCO5)n(C[C@@H]4CCCO4)c3nc12	9292172	UOSSMOUHLAQCOR-DWHKOGMCSA-N	483.484	2.478	30	40	JEEB	
COc1cccc(N2CCN(C(=O)c3cccc(/N=C4\N[C@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)c1	9860430	RXXSMMGUQFCHNV-SFTDATJTSA-N	486.619	2.147	30	40	JEEB	
C[C@@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	118916775	IMBXEJJVJRTNOW-OAXNMVCXSA-N	474.550	2.219	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)cc2C1=O	8825875	QVFWJMNFYNCOBR-UHFFFAOYSA-N	479.967	2.330	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1	102532864	IDLMCMDFUATABP-ZHHPLPSFSA-N	482.533	2.472	30	40	JEEB	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C(=O)OCC)cc3)o2)C1=O	408872513	FPQQLFQIRUIDGX-XDHOZWIPSA-N	495.488	2.062	30	40	JEEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1	409070474	YEOTYUYHCNTEAT-UHFFFAOYSA-N	456.476	2.331	30	40	JEEB	
CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)ccc1O	9423988	IWWCGHIRLMSEEL-FQEVSTJZSA-N	472.450	2.286	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2	96335856	LVAUNIOGKRILEH-QHCPKHFHSA-N	494.500	2.097	30	40	JEEB	
C=CCn1c(=O)/c(=C/c2ccc(C(=O)OC)cc2)s/c1=C(\C#N)S(=O)(=O)c1ccc(C)cc1	100418117	ZRIOHQCSVCBHLC-GOOZCERISA-N	480.567	2.125	30	40	JEEB	
CCOC(=O)/C(C(=O)CSCC(=O)Nc1ccc(C)cc1)=C(/N)NC(=O)c1ccccc1	100430524	CUPNANWQEMLKGM-MRCUWXFGSA-N	455.536	2.399	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1Cl	102483352	XRQKHIIAPBMXKO-NHFXJNLRSA-N	457.914	2.498	30	40	JEEB	
O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCCOC4)n3)o2)c1	4113370	CZGZALQJKUUDQO-ZVHZXABRSA-N	479.497	2.297	30	40	JEEB	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	19909298	GXJISIOPLWMKPJ-ZGRTYHRDSA-N	478.519	2.486	30	40	JEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	20002941	WQEQQLNDHPYUSR-UHFFFAOYSA-N	496.511	2.348	30	40	JEEB	
COc1ccc(CCNC(=O)CO/N=C(\N)[C@H]2CCCCN2C(=O)OC(C)(C)C)cc1OC	48236136	OYEJDKNPBOUYOK-QGZVFWFLSA-N	464.563	2.441	30	40	JEEB	
CCOC(=O)[C@@H](CCN[C@H](C=O)CN1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O)c1ccccc1	584578795	BSYLPWFULLWNJU-VABKMULXSA-N	498.576	2.409	30	40	JEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c(OC)c1	9311969	GUHJFBIPZBKNSR-HOGKFDNTSA-N	468.506	2.458	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN(Cc2cccs2)C[C@H]2CCCO2)CC1	13163699	DSCWXEDGXBTLKK-HXUWFJFHSA-N	488.635	2.134	30	40	JEEB	
C=CCN(CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O	101113572	IHOWRWZSZUUKCI-QAETUUGQSA-N	452.338	2.425	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1C	102929008	WUYJQSHTSRHQGX-OBVHCKHUSA-N	485.537	2.419	30	40	JEEB	
N#Cc1cccc(NC(=O)COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1	9630979	FNMGMKGSUIVTFU-UHFFFAOYSA-N	487.534	2.350	30	40	JEEB	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	12654381	CSTDPXBQOOLNCL-XETSPNORSA-N	485.817	2.281	30	40	JEEB	
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318311	VNVHRVMSASWYPK-BEDPTPRDSA-N	453.586	2.430	30	40	JEEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)cc1	9133946	DCZYNIODNOFXNH-AQJJMAKXSA-N	460.533	2.335	30	40	JEEB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O	23436745	RBJVSBWYQBJPGU-BVZFJXPGSA-N	451.571	2.339	30	40	JEEB	
C=CCN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O	408547731	MBIBXWBDCXQDFF-UHFFFAOYSA-N	457.552	2.325	30	40	JEEB	
COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(F)cc43)c2=O)cc1CN1CCOCC1	2297012	MJGKANARINYBIF-BRJLIKDPSA-N	451.458	2.033	30	40	JEEB	
CN1C(=O)[C@@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21	102870892	NRRFLEBPJNSZAR-FSLHIAPTSA-N	487.512	2.317	30	40	JEEB	
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	6004579	YYPNGFTVCGQJQI-AHJNKEMKSA-N	454.504	2.297	30	40	JEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	8896719	UTLLZTZXQVQYTI-IBGZPJMESA-N	485.562	2.457	30	40	JEEB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1Sc1ccccc1C#N	9245459	KHARBKIUBDWVCF-KRWDZBQOSA-N	457.577	2.475	30	40	JEEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc3C2=O)cc1OC	12884916	AHZYDVINWDSKSH-OBLBUWMUSA-N	485.445	2.133	30	40	JEEB	biogenic
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)N4CCCC4)CC3)nc(-c3ccco3)c2CO1	20647609	CDCZINPCJIVAET-UHFFFAOYSA-N	463.538	2.336	30	40	JEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F	102738196	DGFHVRHQTPNOCV-JBCNATCCSA-N	456.518	2.320	30	40	JEEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	102928957	FVOOWKFFTOMOPT-LFVOPCPISA-N	485.562	2.300	30	40	JEEB	
CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2ccc3c(c2)OCO3)N1C	8665050	HMFFAKDEDRZZJF-WLGCMIALSA-N	459.414	2.119	30	40	JEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(F)cc1	9184895	CPOGGRUJMGTQGI-YDJIHCHBSA-N	455.442	2.488	30	40	JEEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1sc2c(c1C#N)CCC2	9217629	NMYCBKINOIGHFA-OAHLLOKOSA-N	461.613	2.352	30	40	JEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1)C1CC1	101317778	XXAXPSHTZXDCRW-YXEAAEFPSA-N	462.334	2.303	30	40	JEEB	
COc1ccccc1C(=O)/C(C#N)=c1\s/c(=C\c2cnn(C)c2)c(=O)n1-c1cccc(C)c1	102697869	QRAGHSDESWTZJW-MHIWNQMPSA-N	456.527	2.336	30	40	JEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1F	102868154	AJGCVZKNRYCLQD-LFVOPCPISA-N	462.499	2.144	30	40	JEEB	
NS(=O)(=O)c1ccc(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	34718043	LGEFNMHGQQWZJQ-UHFFFAOYSA-N	482.346	2.222	30	40	JEEB	
O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@@H]2CCS(=O)(=O)C2)c1	2319590	CEPDNYZBGLJOKT-ORWNMUSCSA-N	484.563	2.433	30	40	JEEB	
N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	9373651	LGKFHNLYIAOFSR-UHFFFAOYSA-N	457.581	2.297	30	40	JEEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC	9489346	CERUZWAKKIVHGP-KRWDZBQOSA-N	455.511	2.310	30	40	JEEB	
CC(C)c1ccccc1/N=C1\SCCCN1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9715121	DATGJUPYAWQZCY-FLFQWRMESA-N	454.556	2.210	30	40	JEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	15665685	PYQLNYVFPOIGHT-LJQANCHMSA-N	494.570	2.088	30	40	JEEB	
C=CCn1c(=O)c2ccc(C(=O)N[C@H](C)CC)cc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12	38486845	ZBGAWQYIZAIQSZ-OAHLLOKOSA-N	492.511	2.303	30	40	JEEB	
O=C(COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1)N1CCOCC1	409020336	OBSLKQURQDDNNH-DHRITJCHSA-N	452.536	2.457	30	40	JEEB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	23865600	BNWNMDCIAOUKPI-QHCPKHFHSA-N	468.579	2.064	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccccc2C(F)(F)F)CC1	32854453	XKDXRUPPMLNDCG-UHFFFAOYSA-N	453.442	2.489	30	40	JEEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O	3882049	VQODGRNSFPNSQE-UAADTNEKSA-N	472.446	2.013	30	40	JEEB	
N#CC1(NC(=O)COC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)CCCC1	12915211	DNVIIHXGYKRFBX-IBGZPJMESA-N	473.526	2.211	30	40	JEEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1	8827384	ODWRKGNNIMIBNR-HXUWFJFHSA-N	450.495	2.455	30	40	JEEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(S(N)(=O)=O)cc1	14404121	ZXVYZQQCMCGACZ-XOMICKMZSA-N	477.524	2.222	30	40	JEEB	
C/C=C/c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(OC)c1	24975005	CMVOUJNHPGNWML-FHOSRQNYSA-N	471.579	2.346	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32634808	HJEIWVXRHYNIPU-DNRSRTTPSA-N	475.539	2.481	30	40	JEEB	
C=CCNC(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1	67245702	RKUMZEAFYFUXNU-UHFFFAOYSA-N	451.980	2.292	30	40	JEEB	
CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1OCC	13062561	YXNRFTKZRLFRRI-UHFFFAOYSA-N	470.438	2.176	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(N4CCN(C)CC4)cn3)nnc12	32937046	ABBMDEULVBRQIZ-UHFFFAOYSA-N	490.593	2.108	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245229207	QGHYIQREJASLEJ-RRSGWPAUSA-N	457.618	2.187	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	3424334	LXLGMRAQGYNCSC-UHFFFAOYSA-N	459.471	2.272	30	40	JEEB	
C#C[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1	4946663	RTSOYJNCANRTQG-NCOADZHNSA-N	450.400	2.333	30	40	JEEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)c1	102929794	TVRRBOZUBSPVQZ-BUANBSPESA-N	476.533	2.405	30	40	JEEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	32508229	OIAYOIHUMVLXAM-RQDDAKKMSA-N	460.533	2.268	30	40	JEEB	
NNC(=S)N/N=C(/C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	102948126	HBURQZBWTNGUJE-BDJKEWHFSA-N	497.320	2.183	30	40	JEEB	
CCCN1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c2ccccc21	409224589	LGMCPSVUYCJOOC-ZTKZIYFRSA-N	458.526	2.447	30	40	JEEB	
C#C[C@]1(O[C@@H]2C[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C	1569996494	OWCDNNWWUPQFEC-FTBWOYHESA-N	472.578	2.073	30	40	JEEB	
O=[N+]([O-])c1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1	6059933	BNVNCPBKNPUJEK-XQNSMLJCSA-N	458.544	2.321	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)NCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1	8745022	XLNLGPOMJUQXPR-UHFFFAOYSA-N	450.524	2.460	30	40	JEEB	
COc1c(C[C@H]2CC(c3ccc(F)cc3)=NO2)c(/C=N/NC(N)=S)c2c(c1OC)OCO2	15086093	FNLUVNJAESGBSH-SWAVRVTPSA-N	460.487	2.474	30	40	JEEB	
C=CCn1c(SCC(=O)c2c(N)n(CCC)c(=O)[nH]c2=O)nc2sc(CC)cc2c1=O	22119067	MMHCIZGOMSPQSZ-UHFFFAOYSA-N	461.569	2.024	30	40	JEEB	
Cc1ccc(-c2cc(NC(=O)CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)on2)cc1	34886353	NIDBTUVJSTWMIT-UHFFFAOYSA-N	465.535	2.467	30	40	JEEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)c1	102562244	JCRVIHDCGXIRPK-YDJIHCHBSA-N	472.450	2.043	30	40	JEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1	102738374	WJRYOABEYJFJJB-JBCNATCCSA-N	455.486	2.373	30	40	JEEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)O)cc2Br)C(=O)NC1=S	9260204	FEXAVDMKAZVWCA-IZZDOVSWSA-N	469.313	2.124	30	40	JEEB	
COCCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	12559321	PELPPZRBTBPYHQ-MFKUBSTISA-N	462.510	2.105	30	40	JEEB	
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1[C@H]1CCS(=O)(=O)C1	9090211	AEJGIPYESPJCIQ-LBPRGKRZSA-N	454.371	2.272	30	40	JEEB	
COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1OC	9375081	FQBGUOPYKVEAQP-HXUWFJFHSA-N	472.450	2.199	30	40	JEEB	
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccc(C)cc3)c2=O)cc1	102963539	MYENDEKMPZAXFQ-WQVDJDJCSA-N	473.554	2.120	30	40	JEEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O	118915252	VQODGRNSFPNSQE-QJMPPLJKSA-N	472.446	2.013	30	40	JEEB	in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2Cc1ccccc1Cl	8816617	FYRSTPUEMWTCGV-LSHDLFTRSA-N	453.846	2.479	30	40	JEEB	biogenic,in-vitro
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	32504770	IAFQEYXDIVJJDI-MYSGOMSKSA-N	453.586	2.198	30	40	JEEB	
COc1cc(OC)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310108	CFBWUSVWHYSVBT-NNPRESSMSA-N	476.960	2.214	30	40	JEEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@]12C(=O)Nc1ccc(Br)cc12	1801071	AEOAJKGHNNIYCN-HXUWFJFHSA-N	463.284	2.406	30	40	JEEB	
COc1ccc(-n2c(C)cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2C)cc1	8444971	QOFVCXMGCDEXQF-YZSQISJMSA-N	492.584	2.407	30	40	JEEB	
CC(C)(C#N)c1ccc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1	23134122	LDPAIVKCFLUYLL-SFHVURJKSA-N	461.565	2.205	30	40	JEEB	
C=CCNC(=O)CN1CCN(CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)CC1	27558890	MQQORMGWUHDIIU-VWLOTQADSA-N	475.593	2.293	30	40	JEEB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)cc2)C1	35373543	MIPCZAFKXJPKLP-HNNXBMFYSA-N	457.556	2.336	30	40	JEEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311027	QACKXSPAYUROSD-PLUUEUBPSA-N	486.877	2.061	30	40	JEEB	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	217356494	CSTDPXBQOOLNCL-OYMALDSQSA-N	485.817	2.281	30	40	JEEB	
CNc1c(I)cc(/C=N/NC(N)=S)cc1I	408743309	VREJRGNDAZHEGH-LNKIKWGQSA-N	460.082	2.105	30	40	JEEB	
CC(=O)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409401179	AMCUGHSSHCJZDQ-GVAFMPQTSA-N	450.232	2.358	30	40	JEEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319175	UIMIOOBACKOLPQ-PAMSCFNVSA-N	453.586	2.307	30	40	JEEB	
COCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9215974	QWHTYZSGVFRYDM-LHLOQNFPSA-N	458.434	2.125	30	40	JEEB	
COc1cccc(/C=C2\N=C(c3ccc(N(C(C)=O)C(=O)c4nc[nH]n4)cc3)OC2=O)c1OCC#N	8442868	GMSYAIVXXNXQSK-PDGQHHTCSA-N	486.444	2.253	30	40	JEEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CC(=O)NC(=O)C12CCCCC2	14113046	JNKLRNBGPWXLFI-UHFFFAOYSA-N	487.557	2.462	30	40	JEEB	
C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	23957034	ZNSDGHKOSSYABM-DEOSSOPVSA-N	493.545	2.035	30	40	JEEB	
Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccccc2Br)s/c1=C(\C#N)C(N)=O	33413541	GELCWFWQVZCKQH-UMLFYTDOSA-N	454.349	2.267	30	40	JEEB	
N/C(=N/c1ccc(Br)cc1)N/C(N)=N\c1ccc(S(=O)(=O)Nc2cnccn2)cc1	4642513	RUVPUQJGLIAHHA-UHFFFAOYSA-N	489.359	2.222	30	40	JEEB	
C=CCNC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1	12784545	WOTGRZAQYUTWQH-GOSISDBHSA-N	460.625	2.371	30	40	JEEB	
COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1OC	19117510	YIMTYSMOAQZJDE-JOCHJYFZSA-N	479.581	2.420	30	40	JEEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(CN4CCOCC4)c3)c(O)nc12	13777443	DEBQAUAVNWPEBI-DHRITJCHSA-N	463.494	2.315	30	40	JEEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24192947	ZIELQYJHWVELDH-AREMUKBSSA-N	461.518	2.118	30	40	JEEB	
CCCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	72400216	MKWRBOCGIQFSER-BIRZXAFVSA-N	459.536	2.020	30	40	JEEB	
C=CCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1	3303369	UNOUTGZCWUUFPA-UHFFFAOYSA-N	496.339	2.419	30	40	JEEB	
CN(C)c1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(C#N)c5)n4)CO[C@H]23)cc1	8253906	SAEHIBYGDQRYCM-CJRSTVEYSA-N	470.533	2.458	30	40	JEEB	biogenic,in-vitro
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)cc2C1=O	22357940	UUKSKIDRVQOQKZ-SFHVURJKSA-N	461.518	2.358	30	40	JEEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	32507793	AADRNFYTSCVHHX-JITNXMJGSA-N	462.524	2.394	30	40	JEEB	
N#Cc1c(NC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)sc2c1CCC2	35400178	MHCZZSIVZOXFLE-LJQANCHMSA-N	452.536	2.031	30	40	JEEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OC	408903736	XXAISTBIEWAVOK-XYOKQWHBSA-N	482.299	2.125	30	40	JEEB	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O	3882050	VQODGRNSFPNSQE-ASCNRHBSSA-N	472.446	2.013	30	40	JEEB	
C=CCN(CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O	18097249	IHOWRWZSZUUKCI-VQHPVUNQSA-N	452.338	2.425	30	40	JEEB	
N#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)CCCC1	22287040	AGZMRIVAQXSBSG-UHFFFAOYSA-N	455.584	2.163	30	40	JEEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F	32876767	BXZASJVURFKKOO-LLVKDONJSA-N	462.384	2.256	30	40	JEEB	
C[C@]12C[C@@H]([C@@H]3CC[C@@H]4[C@H]5[C@@H]6O[C@@H]6[C@@]6(O)CC=CC(=O)[C@]6(C)[C@@H]5CC(=O)[C@]34C)[C@@H](C1)OC(=O)[C@@]2(C)O	253623446	XTQKMXGXXCXGMX-CPTZLASUSA-N	484.589	2.364	30	40	JEEB	biogenic,in-vitro
COc1cccc(/C=C2\Oc3c(CN4CCN(CCO)CC4)c(O)cc(C)c3C2=O)c1OC	20590128	KWBGIPBEPLFIIQ-STZFKDTASA-N	454.523	2.444	30	40	JEEB	
CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409403666	ALYKFZDUMMWELZ-RUUSSUOPSA-N	457.439	2.075	30	40	JEEB	
CCC(=N\NC(=S)NCCN1CCCCC1)/C(CC)=N/NC(=S)NCCN1CCCCC1	5572758	PKTSZWVEIDJBJO-FQHZWJPGSA-N	482.768	2.418	30	40	JEEB	
O=C(CSc1nncn1-c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	9635567	MIJFZXYSDIQMTD-UHFFFAOYSA-N	456.553	2.469	30	40	JEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c3c(c2)OCO3)c1	85412651	FXVJKUJPVIHCTP-JOCHJYFZSA-N	496.516	2.343	30	40	JEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(O)c(OC)c2)cc1	102611113	BPILFNQIHWILQK-JBCNATCCSA-N	457.479	2.230	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C#N)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	9562540	DSMYFQIEJDGZOR-NHFJDJAPSA-N	487.582	2.385	30	40	JEEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1	40134712	VQGPAEDBGJUERH-BWAHOGKJSA-N	475.571	2.083	30	40	JEEB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@H]2[C@H]2/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]21	71785595	UVZZHCYJZWPTAK-JXNJYNFNSA-N	475.421	2.387	30	40	JEEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCN(C)C)c1	102739371	SWKFCJMAEMCTCR-MRJHHRETSA-N	456.543	2.428	30	40	JEEB	
COC(=O)COc1cc(Br)c([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409124467	HVTGJXLMUCESII-QGZVFWFLSA-N	496.310	2.474	30	40	JEEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1OC	8738493	CSZIDCITLYWGOI-AFUMVMLFSA-N	462.510	2.335	30	40	JEEB	
C=CCn1c(SCC(=O)NCCN2C(=O)CSC2=S)nnc1-c1ccc(OC)cc1	13147822	DBGPTUGBLQFHOH-UHFFFAOYSA-N	463.610	2.208	30	40	JEEB	
CC(C)(C)NC(=O)CCN(/N=C/c1cc([N+](=O)[O-])ccc1O)C1=NS(=O)(=O)c2ccccc21	27572683	VSHQVWOJRLBARH-LPYMAVHISA-N	473.511	2.390	30	40	JEEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	32507789	AADRNFYTSCVHHX-FCKOFNPBSA-N	462.524	2.394	30	40	JEEB	
O=C1C(=C2N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]23)C(=O)c2ccccc21	100910782	CJBHUVMMBVNRBZ-JJRVBVJISA-N	470.359	2.201	30	40	JEEB	
COCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21	31983075	FFXHXZYJONERMP-XAYXJRQQSA-N	471.473	2.336	30	40	JEEB	
N#Cc1c(NC(=O)COC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)sc2c1CCCC2	10021996	HMJPBXJUSJMUMB-UHFFFAOYSA-N	486.575	2.499	30	40	JEEB	
N#Cc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1	13164631	LKKXOVHWSFGKOO-QGZVFWFLSA-N	485.484	2.203	30	40	JEEB	
Cc1c(C#N)c(NC(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)n(Cc2ccc(F)cc2)c1C	14807701	CPFJYQCIDBJIBA-UHFFFAOYSA-N	490.557	2.317	30	40	JEEB	
N#Cc1ncn(CN2CCN(S(=O)(=O)c3c(Cl)cc(Br)cc3Cl)CC2)n1	97134788	RBHNMHQAUSOUHM-UHFFFAOYSA-N	480.175	2.183	30	40	JEEB	
O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	9316628	URGWPAPXPCVZAB-UHFFFAOYSA-N	454.508	2.172	30	40	JEEB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2cn3ccccc3c2C#N)cc1C	22515827	YIPZIRATTQTXKW-GCJKJVERSA-N	453.520	2.295	30	40	JEEB	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccc(O)c2)cc1	102806197	UYYBSOQRALOSNF-JBCNATCCSA-N	488.562	2.491	30	40	JEEB	
Cc1cc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)ccc1[N+](=O)[O-]	408725495	KSLIPIMCEWLMDX-BUVRLJJBSA-N	494.512	2.467	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	9425256	CFAHFGMWIBBXSQ-SFHVURJKSA-N	457.395	2.090	30	40	JEEB	
COCCn1cc(C(=O)c2ccccc2OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc(C#N)c1=O	9562099	HQDXOLQRWNAEGZ-ROUUACIJSA-N	451.523	2.481	30	40	JEEB	
N#CCCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	10318012	HXQSPPMHLGMTPZ-UHFFFAOYSA-N	490.969	2.038	30	40	JEEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1	32507725	GDLGZSTZRLPUIF-ZZLOOYEUSA-N	474.560	2.264	30	40	JEEB	
C[C@H]1CN(C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1	105050815	FYHOEYZYPDASGB-ILVGOGJCSA-N	482.653	2.342	30	40	JEEB	
O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	255972529	FSHGVTPZOIGKTM-LJQANCHMSA-N	468.462	2.412	30	40	JEEB	
NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccc3ccccc3c2S(=O)(=O)O)C1=O	12275909	GPTMARWWOMJWAZ-HAVVHWLPSA-N	453.505	2.345	30	40	JEEB	
Cc1c(C#N)c(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)n(C[C@H]2CCCO2)c1C	13121516	NZCGSDKFBXCTNZ-GOSISDBHSA-N	491.639	2.162	30	40	JEEB	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34874256	XMJWSFIWAZOMSL-NRFANRHFSA-N	467.551	2.324	30	40	JEEB	
CC[C@@]1(C)NC(=O)N(/N=C/c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)C1=O	9468112	PDTIJAJUQJRGOK-DGEAWOGYSA-N	487.582	2.169	30	40	JEEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(N)=O	409280697	KTMVRQAOHLXGCB-UHFFFAOYSA-N	459.300	2.476	30	40	JEEB	
C=CCN1C(=O)/C(=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2[C@H](C)c2ccccc2)c2ccccc21	8926046	OOLQBQBAGRGZNR-AHLKWGQZSA-N	469.505	2.381	30	40	JEEB	
CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2ccc(OC(C)=O)cc2)N1C	31852894	SIFWQOSFAYNWCR-ULMLLYTQSA-N	473.441	2.315	30	40	JEEB	
C[C@@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	118916774	IMBXEJJVJRTNOW-CPVDQBHMSA-N	474.550	2.219	30	40	JEEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	9240213	XYHORIRXSYNFIY-ZTCBQOELSA-N	452.432	2.051	30	40	JEEB	
CCc1c(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cnn1-c1ccc(O)nn1	12978523	NKFDSAGZEKOKSI-UHFFFAOYSA-N	483.554	2.433	30	40	JEEB	
C=CCNS(=O)(=O)c1cc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1F	29011735	YEDGBAUBVKTGQB-UHFFFAOYSA-N	495.598	2.182	30	40	JEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1F	102868152	AJGCVZKNRYCLQD-WOOAAIBNSA-N	462.499	2.144	30	40	JEEB	
C=CCN(c1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1)S(C)(=O)=O	225087937	XGPZIKJHMAYFLQ-UHFFFAOYSA-N	463.537	2.093	30	40	JEEB	
COC(=O)[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409404401	KZUBMFHCUHELGP-KMNSEVKQSA-N	494.285	2.373	30	40	JEEB	
CCCCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213	3624847	YHAUGIDVXYGLMW-VPUSJEBWSA-N	495.528	2.172	30	40	JEEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc(I)c1OC	8721799	KQEKJWAOLVLRRF-NDUYRMTBSA-N	452.248	2.449	30	40	JEEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2	20231371	SBAXCSBQDUBTJU-QFIPXVFZSA-N	465.506	2.153	30	40	JEEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1	102883524	FEWPBISSCVKAHX-NHFXJNLRSA-N	458.536	2.395	30	40	JEEB	
COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@H](C)C(=O)O)ccc3C2=O)cc(OC)c1OC	8876795	MYIUGIUSZUYLNF-JGSGYBEMSA-N	457.435	2.297	30	40	JEEB	biogenic
Cn1c(=O)c2c(nc(N/N=C/c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2Cl)n(C)c1=O	9057708	RAKFYMMIUDBGDC-FOKLQQMPSA-N	467.873	2.490	30	40	JEEB	
N#C[C@H](C(=O)NCCNC(=O)[C@@H](C#N)C(=S)Nc1ccccc1)C(=S)Nc1ccccc1	12273687	NYEUCDVTOMVMAH-QZTJIDSGSA-N	464.576	2.377	30	40	JEEB	
Cc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	101310800	VMKOPFFZYADTHA-BEDPTPRDSA-N	453.586	2.430	30	40	JEEB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)c(Br)c1OCC#N	2772644	KDSQWIHBTXSVKL-UHFFFAOYSA-N	473.077	2.262	30	40	JEEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(Br)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213	3624814	YDJDEKMYHFENAA-GMAHTHKFSA-N	486.318	2.137	30	40	JEEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	9139011	LAXZOPCFKRDFGY-UHFFFAOYSA-N	472.479	2.437	30	40	JEEB	
C=CCN(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1)S(C)(=O)=O	10288343	SIQPZCXXNARPAA-UHFFFAOYSA-N	477.608	2.094	30	40	JEEB	
N#C[C@@H](C(=O)CCNC(=O)/C=C/c1ccco1)c1nnc(N2CCOCC2)n1-c1ccccc1	40156524	RDHZZNNVQUJAQY-IBDYFIJFSA-N	460.494	2.093	30	40	JEEB	
CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1C	5956199	QOLXSKVAIOOLDH-PCYHMHGQSA-N	480.542	2.393	30	40	JEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1	13005449	ZRZFCNXNTFJSDU-UHFFFAOYSA-N	452.536	2.222	30	40	JEEB	
CC(=O)OC[C@@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C	68601966	TZUQHNPSYKAAGX-RSPPDBIESA-N	478.494	2.460	30	40	JEEB	
C=CCNC(=O)/C(C#N)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	97993586	FGJQWAAMBVBZBH-XSRHVAFNSA-N	453.470	2.306	30	40	JEEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101311566	CJWKMARYEFXAKW-APPTVTTBSA-N	465.322	2.054	30	40	JEEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)cc1	102544789	LYKLBSCJPWDGRO-JBCNATCCSA-N	488.562	2.404	30	40	JEEB	
N#Cc1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	253404984	RPAQPIFZAJMPMT-LSQMVHIFSA-N	486.572	2.497	30	40	JEEB	
CC1(C)C(=O)CC[C@]2(C)C3=C([C@H](O)C[C@H]12)[C@]1(C)[C@H](O)C[C@H]([C@@]2(CO)CCC(=O)O2)[C@@]1(C)CC3=O	1549184578	ZWSSUJUKSFQJAP-WQKMJCNESA-N	474.594	2.494	30	40	JEEB	
O=[N+]([O-])c1cccc(S(=O)(=O)OCCCCOS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	1696521	UKQSJULXYUUUFU-UHFFFAOYSA-N	460.442	2.394	30	40	JEEB	
CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2ccc(OC(C)=O)cc2)N1C	31852896	SIFWQOSFAYNWCR-OBGXAHLWSA-N	473.441	2.315	30	40	JEEB	
C=CCN(CC=C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1	67337224	WVVCVMZIDLEVTK-UHFFFAOYSA-N	463.991	2.399	30	40	JEEB	
CCOC(=O)CN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21	989181	MTPAVHVEBCZJBM-RUZDIDTESA-N	468.506	2.241	30	40	JEEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cnn1-c1ccccc1	6499242	FSVGBCMTHPXXHK-QHCPKHFHSA-N	473.533	2.486	30	40	JEEB	
CCN(CC(=O)Nc1cc(Cl)ccc1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	10430633	AZHIORYQTKOTSO-UHFFFAOYSA-N	452.902	2.157	30	40	JEEB	
C#CCOc1c(I)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OC	27369874	DHCXEYHZFDKELT-MDWZMJQESA-N	456.261	2.418	30	40	JEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	32639327	IEFNWGYBWXGBSV-AAGTZJIKSA-N	453.767	2.350	30	40	JEEB	
COc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc(Br)c1O	32923381	ASXAGHSSGDRPRI-MTJSOVHGSA-N	478.351	2.231	30	40	JEEB	
CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCC(=O)OC	9310318	CLCABFJAJXFCHV-BUVRLJJBSA-N	469.546	2.469	30	40	JEEB	
Oc1ccc(Cc2ccccc2)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	59417899	BNJKRNJDDKKUTK-NLRVBDNBSA-N	475.553	2.287	30	40	JEEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1	224278238	BDKDGEOJGIRRMJ-LLVKDONJSA-N	456.571	2.381	30	40	JEEB	
Cc1cc(C)nc(N/C(=N/C(=O)CSc2n[nH]c(N)n2)NCCc2c[nH]c3ccccc23)n1	18077330	FRFFCDCFOYCSAB-UHFFFAOYSA-N	464.559	2.194	30	40	JEEB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)c2)CC1	21143909	DSVAIGPIZNIDBR-UHFFFAOYSA-N	493.507	2.340	30	40	JEEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24192950	UEEGEELJDCNGPX-MHZLTWQESA-N	473.529	2.284	30	40	JEEB	
COC(=O)c1cc(NC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc(C(=O)OC)c1	25423051	FQVASLBGKROBRR-FNORWQNLSA-N	482.445	2.366	30	40	JEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)cc1	32868719	YDYGRGIRNBXLIQ-UHFFFAOYSA-N	477.498	2.306	30	40	JEEB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)cc2)C1	35373539	MIPCZAFKXJPKLP-OAHLLOKOSA-N	457.556	2.336	30	40	JEEB	
C[C@]12C[C@@H]([C@@H]3CC[C@@H]4[C@H]5[C@@H]6O[C@@H]6[C@@]6(O)CC=CC(=O)[C@]6(C)[C@@H]5CC(=O)[C@]34C)[C@@H](C1)OC(=O)[C@]2(C)O	253623447	XTQKMXGXXCXGMX-GOLRGGBPSA-N	484.589	2.364	30	40	JEEB	biogenic,in-vitro
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8438646	KJQKEZXWBMSRFE-HXUWFJFHSA-N	454.479	2.367	30	40	JEEB	
C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC	408547981	BHVSKUNFCKYVBL-MDWZMJQESA-N	486.262	2.320	30	40	JEEB	
CCOc1cccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1OCC(=O)O	409216498	MAEWFIWPXBLUAZ-UCQKPKSFSA-N	455.519	2.380	30	40	JEEB	
CNC(=O)/C(C#N)=c1/s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1	13758891	LXEQIOHNELFYCZ-YVAHTRSFSA-N	472.482	2.316	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c1C	102539443	HPWCNTFPVCHQDS-IAMBOQNYSA-N	497.548	2.181	30	40	JEEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1	102735792	QNLOSMXEOOONFB-JBCNATCCSA-N	454.527	2.179	30	40	JEEB	
COCCn1/c(=N\C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102747561	HYYJEYNGVFMZTE-SLMZUGIISA-N	473.489	2.234	30	40	JEEB	
CCOC(=O)[C@@H](CCN[C@@H](C=O)CN1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O)c1ccccc1	584578796	BSYLPWFULLWNJU-VJBWXMMDSA-N	498.576	2.409	30	40	JEEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	1505839967	VTGHVUPSOXVRDK-OFHGOEMBSA-N	473.510	2.399	30	40	JEEB	
C=C(C)Cn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C	8774816	JBSHFWQBHHSLHN-ZVBGSRNCSA-N	461.320	2.227	30	40	JEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c(O)c1	20309439	XELDRISTXRNMTQ-OAQYLSRUSA-N	453.495	2.096	30	40	JEEB	
CS(=O)(=O)O[C@@H](COCc1ccccc1)[C@H](COCc1ccccc1)OS(C)(=O)=O	100420344	KKTNTHUHISMHRV-PMACEKPBSA-N	458.554	2.110	30	40	JEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	102742719	ZCZZNXYFPUZARS-MRJHHRETSA-N	455.486	2.373	30	40	JEEB	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O	118915254	VQODGRNSFPNSQE-CPPGHRDESA-N	472.446	2.013	30	40	JEEB	in-vitro
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1	224278287	BDKDGEOJGIRRMJ-NSHDSACASA-N	456.571	2.381	30	40	JEEB	
C=CCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	224881159	MSEUCWJZKBZDOG-UHFFFAOYSA-N	487.578	2.203	30	40	JEEB	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1	3664054	HSPJGWSYRPDFNJ-FQEVSTJZSA-N	483.546	2.297	30	40	JEEB	
N#Cc1c(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2F)sc2c1CCCCC2	23593550	VLJGUSNRGWJZNP-UHFFFAOYSA-N	451.501	2.471	30	40	JEEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	32504076	FRNVVWRKMJVYBY-NUQINZOXSA-N	474.004	2.462	30	40	JEEB	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCC#N	59139813	ZIIDMFMBWFYRMS-UHFFFAOYSA-N	485.303	2.191	30	40	JEEB	
N#C/C(C(=O)NCCc1ccccc1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	6148139	OMSNXGJALVGJLO-URXLWQTISA-N	452.539	2.156	30	40	JEEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ncnc4c3cnn4C)CC2)n(Cc2ccccc2)c1C	14813411	RVOYODLVCGFVGB-UHFFFAOYSA-N	483.580	2.462	30	40	JEEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	102484950	CRGVOEJXYIMQQG-GHNGSUTGSA-N	472.523	2.422	30	40	JEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)cc1	102875561	KTSURBTZZYBDSH-NHFXJNLRSA-N	474.535	2.014	30	40	JEEB	
CCCN1C(=O)/C(=N\OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c2ccccc21	2629689	CIJUOXOYDYLQPY-QQTULTPQSA-N	453.451	2.376	30	40	JEEB	
CS(=O)(=O)O[C@@H](COCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O	104057871	KKTNTHUHISMHRV-BGYRXZFFSA-N	458.554	2.110	30	40	JEEB	
COC(OC)[C@@H]1OC(C)(C)O[C@@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@H]1COC(C)(C)O1	5063464	IMSKFQCOQDKJKO-BRSBDYLESA-N	460.545	2.359	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1=O	9094680	RVAWHUPLRVPOFL-MRXNPFEDSA-N	463.490	2.489	30	40	JEEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309856	QGHYIQREJASLEJ-DDNAXVLCSA-N	457.618	2.187	30	40	JEEB	
N#Cc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1	10037323	RJHWXEXRUKQHOL-LJQANCHMSA-N	499.593	2.221	30	40	JEEB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3)CC2)cc1	13058416	XMJHDVPHDCWQRF-UHFFFAOYSA-N	454.552	2.142	30	40	JEEB	
O=[N+]([O-])c1cccc(-c2ccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1	13306993	CFOQJUMTPDYPJM-HAHDFKILSA-N	480.485	2.159	30	40	JEEB	
C=CCOc1c(I)cc(/C=N/NC(=N)N)cc1I	33787790	VBHUMSQRSIZDEK-OMCISZLKSA-N	470.052	2.278	30	40	JEEB	
Cc1ccccc1-n1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)N1CCOCC1	105754789	AQPMDMSTOYILHO-MUUSSLEPSA-N	497.523	2.171	30	40	JEEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	12879355	IMWBZDUOZWSUQI-WFLBVZAHSA-N	458.507	2.182	30	40	JEEB	biogenic
N#Cc1ccc(C#N)c2c1OCCOCCOc1c(C#N)ccc(C#N)c1OCCOCCO2	3847084	QIELMYGWICJVSQ-UHFFFAOYSA-N	460.446	2.436	30	40	JEEB	biogenic
C/C(=N\OCC(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1ccc2c(c1)OCO2	9730321	IIZMWBIQMZEUEL-FSJBWODESA-N	482.898	2.395	30	40	JEEB	
C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)N2CCCC[C@H]2C)c1	14197793	VOYMYVUMESHCEG-CYBMUJFWSA-N	459.362	2.471	30	40	JEEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20219565	GNFDKFVWDQTNCN-JOCHJYFZSA-N	467.522	2.399	30	40	JEEB	
N=C(N)NS(=O)(=O)c1ccc(/N=C\C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1	104194047	HCJNOYDOQYGIGZ-YSMPRRRNSA-N	476.518	2.172	30	40	JEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	13732546	CEZHQAKMLMZJDD-FQEVSTJZSA-N	454.527	2.354	30	40	JEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1)C1CC1	101317788	XXAXPSHTZXDCRW-LTUGMUNRSA-N	462.334	2.303	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1F	102747618	LQJKFIICXAKVQJ-JBCNATCCSA-N	455.486	2.373	30	40	JEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(=O)OC)cc1	102890355	PGCYODCIHLEOEM-YDJIHCHBSA-N	453.447	2.313	30	40	JEEB	
C=CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)c2ccccc21	9742916	LNJHAOXANFRLOW-AREMUKBSSA-N	473.485	2.352	30	40	JEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccc(F)c1	408941924	DEFAGURCYPOVAZ-GSKHPKCTSA-N	486.500	2.346	30	40	JEEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@H]1c1ccccc1	16742208	XQSZVORNCPLSCL-OAQYLSRUSA-N	471.579	2.467	30	40	JEEB	
C=CCN1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	32504457	RQAHFYKLFHNCLG-KHMGFWSMSA-N	479.624	2.405	30	40	JEEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(CC#CCN1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O	100920506	CLHFQRMSGDATPH-FQRUVTKNSA-N	451.567	2.348	30	40	JEEB	
C/C=C(\C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@H]2C(C)(C)[C@]21OC(C)=O	253390597	PCASZNXKLGTEGB-CONMBOTKSA-N	488.577	2.018	30	40	JEEB	biogenic,in-vitro
Cn1c(=O)c2c(nc(N/N=C(\C(=O)O)c3ccccc3)n2C/C=C/c2ccccc2)n(C)c1=O	32934932	MDOVKAOSVUNNHC-RHTRWAALSA-N	458.478	2.048	30	40	JEEB	
N#Cc1c(N2CCN(C(=O)C(=O)NC[C@@H]3CCCO3)CC2)nc(-c2ccco2)c2c1CCCC2	20622361	HEHGSGNSXKUBTN-KRWDZBQOSA-N	463.538	2.036	30	40	JEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(I)c1O	408919384	XEBQSHOECVJCGY-XOSVDHCLSA-N	464.259	2.392	30	40	JEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCCSc3ccccc32)CC1	9949959	SMRKQHIMTYKPNZ-UHFFFAOYSA-N	456.593	2.394	30	40	JEEB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1ccccc1C#N	14248449	PUVWUFOYENDWRN-INIZCTEOSA-N	499.545	2.301	30	40	JEEB	
C=CCSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)s1	225867000	ZJPJVDQRILDUIE-UHFFFAOYSA-N	453.615	2.146	30	40	JEEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	4038838	CLPXUHFRBAZGOC-OAQYLSRUSA-N	461.522	2.257	30	40	JEEB	
C[C@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)Nc1cccc(C#N)c1	8751099	YMYALDSLMKEQLN-RDJZCZTQSA-N	466.519	2.290	30	40	JEEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCCO3)cc1	13593149	WAEXPAPVNSYIEA-ARAAEYRJSA-N	460.533	2.382	30	40	JEEB	
CCCCc1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	95480269	YMJFDVGKOPMQJI-UHFFFAOYSA-N	453.587	2.418	30	40	JEEB	
O=C(COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	101380349	SAKIQHZGPGCFOL-GJZGRUSLSA-N	461.540	2.034	30	40	JEEB	
O=[N+]([O-])c1ccc(S(=O)(=O)OCCCCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	1598414	IHDDYQPZDSDOCZ-UHFFFAOYSA-N	460.442	2.394	30	40	JEEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)CNC(=O)c2ccccc2I)n1	9222452	SGPPBSBIYJEJTP-LBPRGKRZSA-N	483.287	2.206	30	40	JEEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1	12543034	GSNQNEZMMJLUAC-UHFFFAOYSA-N	468.447	2.080	30	40	JEEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1	18023949	STVQECJDDFDOJU-QAYQYMSWSA-N	474.564	2.489	30	40	JEEB	
CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)[C@@]2(C(=O)OC)N2CCOCC2)cc1	102540108	XFODXOXWVLUPIM-NJCFQMBCSA-N	466.490	2.172	30	40	JEEB	
COC(=O)COc1cc(Br)c([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409124465	HVTGJXLMUCESII-KRWDZBQOSA-N	496.310	2.474	30	40	JEEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@]34C(=O)N(C)c3ccccc34)ccc2O1	24147530	CBOPKVNDMSHUPQ-QWXGXRTQSA-N	461.518	2.281	30	40	JEEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c1C	102874083	KBPINALLIYUHDJ-HFEWCJDKSA-N	496.564	2.347	30	40	JEEB	
CCOC(=O)[C@H](C(C)=O)[C@@H](C(C)=O)c1cc(N)nc(/N=C(\N)Nc2cc(Cl)ccc2OC)n1	142021934	OJFWZXKOFJULDG-ZWKOTPCHSA-N	476.921	2.220	30	40	JEEB	
NNC(=S)N/N=C(/C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	5834697	HBURQZBWTNGUJE-ARUUCFRESA-N	497.320	2.183	30	40	JEEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2C)cc1	17042939	CGLDRJBHOSUEBV-CTOFZRSPSA-N	492.536	2.016	30	40	JEEB	
CC(C)OC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(Cl)c(Cl)c1	1106708	LKPPYVBORKCVFD-OPOADAIRSA-N	463.321	2.016	30	40	JEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2C[C@@H](O)COc1ccc(Cl)cc1	9159623	CXMRYFUXQORAHF-DTKBVBGUSA-N	486.891	2.102	30	40	JEEB	
COc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20461368	FPPZLAJXJZUQEV-JOCHJYFZSA-N	467.522	2.399	30	40	JEEB	
N#Cc1nc2c(S(=O)(=O)c3ccccc3)c(N)n(Cc3ccc4c(c3)OCO4)c2nc1C#N	1907174	QUQVAMFVGWAICI-UHFFFAOYSA-N	458.459	2.367	30	40	JEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	9130758	ACCFRRLIPGJRRD-HKUYNNGSSA-N	455.488	2.239	30	40	JEEB	
Cc1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1S(=O)(=O)N1CCOCC1	9580154	WMHDVNOBJZRBEP-UHFFFAOYSA-N	470.576	2.342	30	40	JEEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	118912460	FEBLZLNTKCEFIT-XSGXPRRXSA-N	452.494	2.367	30	40	JEEB	
C=CCn1c(N2CCN(C(=O)c3cccc(F)c3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556075	XBTIFAKGKKXKQN-UHFFFAOYSA-N	450.470	2.455	30	40	JEEB	
C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2SCC#N)C1=O	9127539	AQBJAZQKBWHDJT-JOCHJYFZSA-N	452.492	2.479	30	40	JEEB	
Cc1ccc(/C(=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C(=O)O)cc1	32934944	FRWXUJMHRHQDRN-DIBXZPPDSA-N	474.521	2.276	30	40	JEEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)C[C@H](C)O1	59489857	RVKBJXOKBDTVHN-VUVNTABSSA-N	473.511	2.185	30	40	JEEB	
COc1ccc([N+](=O)[O-])cc1/C=N/Nc1nc(=NCc2ccccc2)nc(N2CCOCC2)[nH]1	408720525	SXGJWWRIBCCPME-BUVRLJJBSA-N	464.486	2.105	30	40	JEEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1	3552499	PIWNGLTWDMMOOI-UHFFFAOYSA-N	469.878	2.449	30	40	JEEB	
COCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222199	GTWAOKXDAITKJG-XAYXJRQQSA-N	473.489	2.234	30	40	JEEB	
Cc1ccc(NC(=O)[C@@H](C)N(C)Cc2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1	26324790	AQVGBHSRVKHIGE-GOSISDBHSA-N	456.568	2.347	30	40	JEEB	
C=CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(S(C)(=O)=O)ccc21	101041726	BDUAQYDLWXGKFT-VXPUYCOJSA-N	450.563	2.437	30	40	JEEB	
Cc1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314826	LFXITUODMWUFRD-MYKXQOSBSA-N	457.549	2.260	30	40	JEEB	
BrC(=C\c1ccccc1)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	711797	VOIWWGCVDFCTAW-WKSPYJHRSA-N	474.363	2.379	30	40	JEEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c(C(=O)O)c1OC	9348314	CQVCIBLDOOBUFU-XHADFYDMSA-N	456.480	2.352	30	40	JEEB	
CCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	584578394	MKWRBOCGIQFSER-YFNVTMOMSA-N	459.536	2.020	30	40	JEEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)O)c(I)c1	33826153	FTTQEDNGGPQWGA-FZSIALSZSA-N	486.129	2.335	30	40	JEEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	33940005	AATCKXYDRPXXOH-WGMIXOHXSA-N	467.541	2.227	30	40	JEEB	
Cc1ccc(N(CCC#N)C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	36389645	LVTKTBXMTYIOPM-UHFFFAOYSA-N	451.552	2.120	30	40	JEEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	85907235	LFHYHJHRXQUQHI-IUPDLHNJSA-N	472.582	2.248	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c(OC)c1	102750502	UKOINRJAUFSZAO-MRJHHRETSA-N	456.495	2.441	30	40	JEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O	409358012	JOZZMBLEZKHNQN-UHFFFAOYSA-N	461.272	2.010	30	40	JEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(O)c(OC)c2)cc1	9463399	HALANFHNOXFAJU-OAQYLSRUSA-N	457.479	2.387	30	40	JEEB	
COC(C/N=C/[C@]12CC[C@@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O)OC	17056294	XWFDREYZNGAQBP-DCKMJOAHSA-N	491.625	2.389	30	40	JEEB	
NC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409403307	ICWQVFXCMAUXHI-FCIDVOKBSA-N	452.692	2.108	30	40	JEEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1	102897238	BNBQXUAONRDKEX-YDJIHCHBSA-N	456.451	2.424	30	40	JEEB	
N#Cc1cccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c1	9463472	QMWUAFCTRSDSMV-UHFFFAOYSA-N	485.547	2.360	30	40	JEEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1	20309489	HTDQVXQDVFWYLP-JOCHJYFZSA-N	468.506	2.320	30	40	JEEB	
C=Cn1cc[n+](C2=C(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)c1	3198331	XUKZUULJOMRRMH-UHFFFAOYSA-O	451.440	2.011	30	40	JEEB	
COc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	32635290	RKJSXUYKYWRADM-PKNAGCDMSA-N	469.585	2.211	30	40	JEEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309471	RVTNUOYGEUQJLB-MYSGOMSKSA-N	453.586	2.430	30	40	JEEB	
Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)o1	102505540	AWXUBEZCPZXQDZ-OBVHCKHUSA-N	450.495	2.298	30	40	JEEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccsc2c1=O	11271684	PCJVMPBYAKAHCA-NSHDSACASA-N	450.567	2.411	30	40	JEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102884325	URFSAAOPOWVASP-NHFXJNLRSA-N	456.451	2.424	30	40	JEEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c1C	102930191	RANGFRBUXIXFLL-HFEWCJDKSA-N	496.564	2.347	30	40	JEEB	
O=C(c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccc(F)cc2)CC1	2688601	MRKQHSIDFVGTBE-WOJBJXKFSA-N	474.583	2.278	30	40	JEEB	
C=C1C(=O)[C@@]23[C@H](OC(C)=O)C[C@H]4[C@@]5(CCC[C@@]4(C)COC5=O)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3OC(C)=O	4268218	QDACHFVOYMEETD-WZBIIRFSSA-N	488.533	2.296	30	40	JEEB	
C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)CC)cc2n2c(=O)n(CC(=O)Nc3ccc(F)cc3)nc12	38486842	QOBAUDNZXKMRPM-HNNXBMFYSA-N	492.511	2.303	30	40	JEEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c1C	8838015	YVMXKOLRQGLCHE-IAMBOQNYSA-N	481.549	2.480	30	40	JEEB	
C[C@H](OC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)C(=O)Nc1ccccc1C#N	10689001	RSFISJPQVIAGTN-YJBOKZPZSA-N	457.508	2.200	30	40	JEEB	
CN(C)c1ccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	13681511	BIEDCAJMZLHPNA-ODKNCQNMSA-N	459.549	2.397	30	40	JEEB	
O=S(=O)(c1ccc(Cl)c(/N=C(\O)CN2CCN(c3ccc(O)cc3)CC2)c1)N1CCOCC1	61881175	JJTMBXLEKDPELG-UHFFFAOYSA-N	495.001	2.477	30	40	JEEB	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)c(OC)c1	9464792	MFASOIJJEYXTDJ-FQEVSTJZSA-N	472.450	2.199	30	40	JEEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	85907230	LFHYHJHRXQUQHI-ZTCJXMGMSA-N	472.582	2.248	30	40	JEEB	
C=CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc2ccccc2c1=O	15231074	UDFCIUFCDMJJNH-UHFFFAOYSA-N	489.557	2.048	30	40	JEEB	
C=Cc1ccc(S(=O)(=O)O[C@@H]2CS(=O)(=O)C[C@H]2OS(=O)(=O)c2ccc(C=C)cc2)cc1	100839357	ZZOQINMDFROUAG-WOJBJXKFSA-N	484.573	2.249	30	40	JEEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)ccc1O	102885655	QVFPPWKOGKXKEA-NHFXJNLRSA-N	472.450	2.130	30	40	JEEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3\C(=O)Nc4ccccc43)NC2=O)cc1	8768985	BYHLJEMXSMKTBQ-INIZCTEOSA-N	465.491	2.136	30	40	JEEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	32508230	OIAYOIHUMVLXAM-HLQZDWJOSA-N	460.533	2.268	30	40	JEEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	20561278	VDPWVNNHSANLFE-FOPRYUNUSA-N	459.495	2.203	30	40	JEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1	102487342	LEDZNVXNZMOSMT-IAMBOQNYSA-N	461.522	2.182	30	40	JEEB	
C[C@@H]1CN(C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1	105050811	FYHOEYZYPDASGB-PVWUJIHWSA-N	482.653	2.342	30	40	JEEB	
COc1ccc(S(=O)(=O)N/N=C/c2cc(I)cc([N+](=O)[O-])c2O)cc1	1581994	QKMPVCRJQQIPEO-LZYBPNLTSA-N	477.236	2.226	30	40	JEEB	
COc1ccc(N2CCN(CCC/N=C(\O)Cn3c(O)nc4ccccc4c3=O)CC2)cc1	31219635	YBZXHPSBNHYLRQ-UHFFFAOYSA-N	451.527	2.280	30	40	JEEB	
CC1(C)OC(=O)C[C@H](O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2[C@H](O)C[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	253388283	ITMCBHIQGZAEPX-ZSYLPDPLSA-N	488.533	2.090	30	40	JEEB	biogenic,in-vitro
O=C(O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409358274	LBIWAQBNJAQOBJ-UHFFFAOYSA-N	465.203	2.052	30	40	JEEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	4340394	FEBLZLNTKCEFIT-JQWWUKKISA-N	452.494	2.367	30	40	JEEB	biogenic
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	32634452	WAOBVTUMYLCWQS-NUQINZOXSA-N	457.549	2.342	30	40	JEEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)NCCC(=O)O)ccc2C1=O	8790375	YONXMCIBVLEGTK-UKWGHVSLSA-N	457.435	2.298	30	40	JEEB	biogenic
COc1cc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	9122999	IZCBLOXLAIIALO-NHFXJNLRSA-N	455.511	2.481	30	40	JEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	9130757	ACCFRRLIPGJRRD-PKOBYXMFSA-N	455.488	2.239	30	40	JEEB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)/N=C3/CCCN3)c1)C2=O	36385004	FJCLIRKNWYYDHS-WNSKOXEYSA-N	489.598	2.233	30	40	JEEB	
CC(C)[C@](C)(O)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	253530002	YXPVYQIMXPYFSF-GMSNQAEJSA-N	494.669	2.100	30	40	JEEB	biogenic,in-vitro
COC(=O)COc1c(I)cc(/C=N/N2C(=O)CSC2=S)cc1OC	409343121	GAJOWVLOKUXTEB-FZSIALSZSA-N	480.305	2.046	30	40	JEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(N)=O	409351756	YZLRIAQTUCKSEF-UHFFFAOYSA-N	461.272	2.010	30	40	JEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c(OC)c1	9311970	GUHJFBIPZBKNSR-MOBKVPTQSA-N	468.506	2.458	30	40	JEEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21	40159084	VHTDWSOVMFHEBA-KSFYIVLOSA-N	462.572	2.272	30	40	JEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H](O)c3ccc([N+](=O)[O-])cc3)nnc12	12545101	VQCAIQJGUIUDEW-GOSISDBHSA-N	480.506	2.080	30	40	JEEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)o1	19830330	FKCWFVMXFQMODM-RUZDIDTESA-N	465.506	2.019	30	40	JEEB	
N#C[C@H](c1ccc(Br)cc1)N1CCN(C(=O)CS[C@H]2CCS(=O)(=O)C2)CC1	89781105	QFZMIAJUPMELJZ-DLBZAZTESA-N	472.430	2.078	30	40	JEEB	
CN/N=C(/C(=O)Nc1ccc(C)c(C)c1)[C@@H](C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2nc1O	104290228	GRAXNVGMRWCEGC-FMOUDUAQSA-N	466.454	2.331	30	40	JEEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	16741024	IPVLSJAUJHLJEC-WIWAJNDWSA-N	453.586	2.389	30	40	JEEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)cc2C1=O	22357938	UUKSKIDRVQOQKZ-GOSISDBHSA-N	461.518	2.358	30	40	JEEB	
Nn1c(S)nnc1N/N=C/c1cc(Br)ccc1OCC(=O)NCc1ccccc1	13915111	NHFPSWULOCWSIH-LSHDLFTRSA-N	476.360	2.184	30	40	JEEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	35877223	KFSJSXGNFDTNGM-ABCOOTEDSA-N	472.450	2.500	30	40	JEEB	
NC(=S)N/N=C/c1cc(Br)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	408758605	NPBIVDGNTUQHGL-CAOOACKPSA-N	459.303	2.292	30	40	JEEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O	3431837	QDVLVXYEXBFNMB-UHFFFAOYSA-N	499.618	2.409	30	40	JEEB	
CC(=O)Oc1cccc([C@H]2C3=C(c4ccccc4C3=O)N(C(C)=O)c3c2c(=O)n(C)c(=O)n3C)c1	1451708	HMJYYRYQXBBCKV-IBGZPJMESA-N	471.469	2.115	30	40	JEEB	
COc1ccccc1N1CCN(C(=O)c2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1	2699143	KERPDBCZXKIVQN-NQIIRXRSSA-N	486.619	2.147	30	40	JEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1Cl	102483360	XRQKHIIAPBMXKO-YDJIHCHBSA-N	457.914	2.498	30	40	JEEB	
CC(=O)C(=NNc1ccc(S(=O)(=O)c2ccc(NN=C(C(C)=O)C(C)=O)cc2)cc1)C(C)=O	1720632	GRKLNTZBWPCMIT-UHFFFAOYSA-N	470.507	2.411	30	40	JEEB