smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN(C)N1C(N)=C(C#N)[C@@]2(C(=O)N(CC(=O)NC(C)(C)C)c3ccccc32)C2=C1CC(C)(C)CC2=O	12402256	ZUJUSIPMGKNAAA-HHHXNRCGSA-N	490.608	2.315	50	50	JEGA	
NNC(=O)CN1C(CN2CCOCC2)=Nc2ccc(Br)cc2[C@H]1c1ccccc1	19418709	LUZRDNKIFQMWFR-OAQYLSRUSA-N	458.360	2.206	50	50	JEGA	
O=C(N/N=C1\[C@H]2OC[C@@H](O2)[C@@H]2[C@@H](C(=O)c3ccccc3)[C@H]12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	245238009	CIZRBZQICZJVBQ-LTDFRGKUSA-N	452.379	2.089	50	50	JEGA	biogenic
C[C@@H]1[C@H](OC(=O)CCC(=O)NC(C)(C)CO)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	229781621	JQUKZDZVFSIJPC-PLSBLJSZSA-N	455.548	2.405	50	50	JEGA	biogenic
CCCCN(C)C[C@H]1C(=O)N(C(=O)c2sc(NNC(C)=O)nc2C)N=C1c1ccccc1O	100721810	LMCDFXDSAXTPQS-MRXNPFEDSA-N	472.571	2.355	50	50	JEGA	
COC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)C(C#N)=C(N)O1	663783	SUEKENXNSBYEIQ-RUZDIDTESA-N	477.448	2.325	50	50	JEGA	
CCOc1ccc(OC)cc1/C=N/NC(=O)CC(=O)N/N=C/c1cc(OC)ccc1OCC	23634698	MALZOJZTEFVXJY-KOJZRSEWSA-N	456.499	2.492	50	50	JEGA	
CN1CCN(CN2C(=O)/C(=N\NC(=O)c3ccccc3)c3cc(Br)ccc32)CC1	100270411	KEILZBBSFZSCHS-NMWGTECJSA-N	456.344	2.135	50	50	JEGA	
C[C@@H]1[C@@H](OC(=O)CCC(=O)NCCCC(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	229932520	UFYPJMIBQJQHGU-OFVOIAPJSA-N	469.531	2.499	50	50	JEGA	biogenic
COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2I)cc(OC)c1OC	2544164	ZJKRMJYUHUXFTO-LSHDLFTRSA-N	497.289	2.197	50	50	JEGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2)cc1OC	2531121	WGQLLTDNGZYNAW-MFKUBSTISA-N	497.529	2.352	50	50	JEGA	
CCOc1cc(/C=N/NC(N)=O)cc(I)c1OCC(=O)NCc1ccccc1	695827	QHRPOTLGNJORLG-FOKLQQMPSA-N	496.305	2.387	50	50	JEGA	
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)[C@H]1c1ccc(O)c(OC)c1	12419022	DYHGLPLHYDTWHF-GOSISDBHSA-N	453.426	2.438	50	50	JEGA	biogenic,in-vitro
CCN(CC)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1	25623359	BEYPLVLKIABMCF-KOEQRZSOSA-N	451.527	2.094	50	50	JEGA	
CCn1c(SCC(=O)N/N=C/c2cnn(C)c2C)nnc1-c1cc(C(F)(F)F)n(C)n1	2758721	WZJDJNHDHZFGRN-QPSGOUHRSA-N	455.470	2.002	50	50	JEGA	
O=C(NNC(=S)NCCCN1CCOCC1)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)F	20613841	JQRWKNPERAQWBW-ROUUACIJSA-N	493.584	2.077	50	50	JEGA	
O=C(N/N=C/c1cccc(Br)c1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210066	LIXUXYYOFRGSSA-LPYMAVHISA-N	459.300	2.010	50	50	JEGA	
Cc1ccc2c(c1)/C(=N/NC(=O)c1ccc(C(=O)N/N=C3\C(=O)Nc4ccc(C)cc43)cc1)C(=O)N2	15773573	GQQPWCMHZIDYDY-UHFFFAOYSA-N	480.484	2.476	50	50	JEGA	
CS(=O)(=O)N(CC(=O)N/N=C/c1cccc2c1OCCO2)c1ccccc1Br	2971152	MROABWQFRMJFCI-RGVLZGJSSA-N	468.329	2.137	50	50	JEGA	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)Cl)[C@@H]12	936069300	BQXRLMULBZGQJI-JYIWAIADSA-N	484.929	2.146	50	50	JEGA	biogenic
COc1cc(C(=O)NCC(=O)N/N=C/c2ccccc2Br)cc(OC)c1OC	4210052	ZMLWWGBKYNHAQI-LSHDLFTRSA-N	450.289	2.355	50	50	JEGA	
O=C(NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1ccc2c(c1)OCCO2	2332237306	DERFPCJFCTVBLL-UHFFFAOYSA-N	456.458	2.291	50	50	JEGA	
Cc1cccc(NC(=O)CN2C(=O)/C(=N\NC(=O)C(=O)Nc3ccc(O)cc3)c3ccccc32)c1	25558407	NHKPKMSWXUAPMD-SLMZUGIISA-N	471.473	2.145	50	50	JEGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1ccccc1	239412387	SQHURBPTCDKMOV-DKJTXKKOSA-N	456.134	2.403	50	50	JEGA	
CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)C1	751308395	PQVYINNKIPMQCO-XMSQKQJNSA-N	489.580	2.434	50	50	JEGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2cccc(Br)c2)cc(OC)c1OC	1952524	KNULREKHPGEPPJ-LSHDLFTRSA-N	450.289	2.355	50	50	JEGA	
O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	2520118	LJMNXRGAUKUFNK-ZVHZXABRSA-N	455.467	2.474	50	50	JEGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@]2(F)[C@H](Br)[C@@H](Br)[C@@H]12	254746375	RMFVTUNDEGJHAY-WQBRVEQDSA-N	457.097	2.331	50	50	JEGA	
CCCn1c(=O)c(C(=O)NNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(O)c2ccccc21	100673300	WQIRKLZCPYHKTP-UHFFFAOYSA-N	455.383	2.008	50	50	JEGA	
COc1c(I)cc(I)cc1/C=C(\C#N)C(N)=O	22033234	VMFNGHUSWAWGST-FARCUNLSSA-N	454.005	2.297	50	50	JEGA	
O=C(N[C@H](C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	9716210	MYPJMADDFVAHNQ-NFCNUSAFSA-N	470.445	2.453	50	50	JEGA	
COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(OC)c(OC)c1	1955560	LYGBLAOEAKXUFD-LSHDLFTRSA-N	450.289	2.355	50	50	JEGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc(Br)c1	2082943379	RCSWDUDTHSDNQB-AWEZNQCLSA-N	450.314	2.141	50	50	JEGA	
CCn1nc(C(=O)N/N=C/c2c(N3CCCCC3)nc3ccccn3c2=O)c2ccccc2c1=O	1875254069	JFFQDBMZFCELGM-WGOQTCKBSA-N	471.521	2.179	50	50	JEGA	
Cc1cccc(NC(=O)C(=O)N/N=C2\C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)c1	1877822	NCJYQKINQFJJKM-SLMZUGIISA-N	455.474	2.439	50	50	JEGA	
O=C(NNc1cnnc(O)c1Cl)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	17221949	MCGFWYLCGWFIJW-RIYZIHGNSA-N	453.842	2.479	50	50	JEGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)N1CCN(Cc2ccccc2)CC1	239038706	DSDQIJMWSKQXQQ-XVMGYKCHSA-N	539.268	2.109	50	50	JEGA	
NNC(=O)CN1C(CN2CCOCC2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1	19418707	LUZRDNKIFQMWFR-NRFANRHFSA-N	458.360	2.206	50	50	JEGA	
Cc1ccc(C(=O)NNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1[N+](=O)[O-]	2857015	SNKGQKMJLSJHEW-UHFFFAOYSA-N	487.523	2.125	50	50	JEGA	
COc1ccc(-n2nnnc2SCC(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)cc1	720887	HKSKUJJOIGCHMW-LSHDLFTRSA-N	452.475	2.443	50	50	JEGA	
COc1ccccc1NC(=O)C(=O)N/N=C1\C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc21	16671918	PEBFUYOEMDAJNT-FAJYDZGRSA-N	485.500	2.448	50	50	JEGA	
Cc1cccc(NC(=S)NNC(=O)CSc2nnc(-c3ccn(C)n3)n2C[C@H]2CCCO2)c1	20613858	NTJNKEXDQFXVMT-MRXNPFEDSA-N	486.627	2.276	50	50	JEGA	
O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239309746	HVAMYIZDAHIWOZ-ZCXSAGNTSA-N	471.145	2.460	50	50	JEGA	
C[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239248017	XWGMBEHPGIAUQF-ITUDWLBOSA-N	484.188	2.469	50	50	JEGA	
COC(=O)c1c(NC(=S)NNC(=O)c2cc(OC)cc(OC)c2)sc(C(=O)N(C)C)c1C	20294875	KCWCESDAQUPGIO-UHFFFAOYSA-N	480.568	2.194	50	50	JEGA	
C[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239248018	XWGMBEHPGIAUQF-WKCORYFBSA-N	484.188	2.469	50	50	JEGA	
CC1(C)OB(c2ccc(C(=O)NNC(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C	169951945	QMYFROIIJLYPCL-UHFFFAOYSA-N	492.190	2.360	50	50	JEGA	
COc1cc(/C(C)=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccccc1F	25783457	IXDUOZBVRQJMME-BRJLIKDPSA-N	480.460	2.422	50	50	JEGA	
O=C(O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1CCSS1	104530434	QJFPDZROPSGMGV-KRWDZBQOSA-N	453.623	2.358	50	50	JEGA	in-vitro
O=C(N[C@H](C(=O)NN=Cc1ccc(O)cc1O)c1nnc(O)c2ccccc12)c1ccccc1	252678646	GULJHSFZGTYVKV-NRFANRHFSA-N	457.446	2.368	50	50	JEGA	
C[C@H](C(=O)c1ccc(Cl)cc1)/C(=N/NC(=O)C(=O)NN)C(=O)Nc1cccc(C(F)(F)F)c1	102308822	RWNMALQHZMUQBB-JHQLDDDLSA-N	483.834	2.278	50	50	JEGA	
O=C(NNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc(Cl)cc1O	918359390	ZGZNHWKRLZSDDG-UHFFFAOYSA-N	483.838	2.180	50	50	JEGA	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2Br	239274925	AYJJJMZUJDZQRX-KUIBADSUSA-N	458.692	2.401	50	50	JEGA	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)C(=O)NCc3ccccc3)c3ccccc32)cc1	1958419	ZYOIZXCEWGQDEJ-FAJYDZGRSA-N	469.501	2.117	50	50	JEGA	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1	12380144	IHXSHTMBCKHRLM-UHFFFAOYSA-N	474.539	2.151	50	50	JEGA	
C[C@H]1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@@]23[C@@H](O[C@@H]1OC(=O)CCC(=O)NC(C)(C)CO)O4	229932469	JQUKZDZVFSIJPC-KJSSTCPTSA-N	455.548	2.405	50	50	JEGA	biogenic
CN1CCN(CN2C(=O)/C(=N\NC(=O)CSc3nc4ccccc4s3)c3ccccc32)CC1	19790961	FSHHEEAEUFTIBX-QLYXXIJNSA-N	480.619	2.460	50	50	JEGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccc([N+](=O)[O-])cc1	239025438	BPMKMRSPVBLBHG-LHVLRZJLSA-N	544.152	2.099	50	50	JEGA	
COc1ccccc1NC(=O)C(=O)N/N=C1/C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc21	100499464	PEBFUYOEMDAJNT-BYNJWEBRSA-N	485.500	2.448	50	50	JEGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/C=C/c1ccco1	36370607	GHVYVPWFKOWURU-NBIMOHSYSA-N	481.372	2.164	50	50	JEGA	
CCC(C(=O)N/N=C/c1ccc(OC)c(OC)c1)C(=O)N/N=C/c1ccc(OC)c(OC)c1	39959608	QULCPZUVLQUNLR-GUJRAXHGSA-N	456.499	2.348	50	50	JEGA	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@@H]12	936069302	BQXRLMULBZGQJI-VCCDUPNNSA-N	484.929	2.146	50	50	JEGA	biogenic
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccc1F	36006881	VYHRPLFWIMAUGH-LPYMAVHISA-N	483.363	2.045	50	50	JEGA	
Cc1cc(F)ccc1S(=O)(=O)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1	873975393	YUHYMXNVLNURTD-UHFFFAOYSA-N	466.498	2.459	50	50	JEGA	
Cc1ccc(C(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239125134	JYUPQIOPAAMHFO-PWTXATHPSA-N	513.182	2.499	50	50	JEGA	
COc1ccc(/C=N/OCC(=O)N/N=C2\C(=O)N(CN(C)C)c3ccc(Br)cc32)cc1	19760583	RHSZYSBZSXDAAS-DLWRVFPLSA-N	488.342	2.194	50	50	JEGA	
COc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)cc1OC	2544070	FSVOJJLRTKIBAU-UFFVCSGVSA-N	467.263	2.189	50	50	JEGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1	2552959	NFOHGVFAZPVFMF-LSHDLFTRSA-N	450.289	2.355	50	50	JEGA	
Cc1cccc(NC(=O)CN2C(=O)/C(=N\NC(=O)C(=O)NCc3ccccc3)c3ccccc32)c1	101116513	RMGYLPOYXKWOGS-FAJYDZGRSA-N	469.501	2.117	50	50	JEGA	
COc1cc(/C(C)=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(F)cc1	25783434	WJOCEQBYJJCTNY-BRJLIKDPSA-N	480.460	2.422	50	50	JEGA	
CCOc1ccc(OCc2ccc(C(=O)NNC(=S)NCCCN3CCOCC3)o2)cc1	20613845	DUSYNQIJLZJUBI-UHFFFAOYSA-N	462.572	2.089	50	50	JEGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1cccc([N+](=O)[O-])c1	2544167	SRAXJJLKUUEGPR-DJKKODMXSA-N	452.208	2.080	50	50	JEGA	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NNC(=S)NC3CCCC3)CC2)c(C)c1	1118271	CGNKFJTYJINMLA-UHFFFAOYSA-N	452.646	2.450	50	50	JEGA	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2Br	239274926	AYJJJMZUJDZQRX-SPLFTWIJSA-N	458.692	2.401	50	50	JEGA	
C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O	606301580	MVSQDUZRRVBYLA-HYARGMPZSA-N	450.948	2.136	50	50	JEGA	
COc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(C)cc2)cc1OC	15919446	WZZQNFIYYMPZHQ-UHFFFAOYSA-N	474.583	2.405	50	50	JEGA	
COc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)c(OC)c1OC	2544194	GBBKYLBYCYHLEE-LSHDLFTRSA-N	497.289	2.197	50	50	JEGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2O)cc(OC)c1OC	3162835	MFSGIAFKUHHQGO-LSFURLLWSA-N	466.288	2.061	50	50	JEGA	
O=C(CN1C(=O)/C(=N/NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc21)Nc1ccccc1	13550286	SZGHMOKTDRFPTM-SZXQPVLSSA-N	486.444	2.039	50	50	JEGA	
NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2cc(Br)ccc2Cl)cc1	2855441	VENRWDXCTQBHKK-UHFFFAOYSA-N	463.766	2.381	50	50	JEGA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCC[C@@H]1C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12	729258154	FMHWHELDRMCLSO-LKUPVBHCSA-N	487.560	2.479	50	50	JEGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@]2(F)[C@H](Br)[C@@H](Br)[C@H]12	230121989	RMFVTUNDEGJHAY-BMBUUVGOSA-N	457.097	2.331	50	50	JEGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc([N+](=O)[O-])c1OC(=O)N1CCOCC1	3672402	VZRWXQXMZOHVRJ-SFHVURJKSA-N	498.448	2.304	50	50	JEGA	
Cc1cc(Cl)ccc1NC(=O)/C(Cc1nc2ccccc2[nH]c1=O)=N\NC(=O)C[N+](C)(C)C	5399886	KFWSDVQNHAQPAG-UHFFFAOYSA-O	469.953	2.245	50	50	JEGA	
C[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239248015	XWGMBEHPGIAUQF-DCRPOMDMSA-N	484.188	2.469	50	50	JEGA	
COC(=O)[C@@H](CSSC[C@H](NC(=O)c1ccccc1)C(=O)OC)NC(=O)c1ccccc1	14953511	JLNIQZQAMMAWLZ-HDICACEKSA-N	476.576	2.311	50	50	JEGA	
Cc1ccc(C(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239125135	JYUPQIOPAAMHFO-YULKNUEKSA-N	513.182	2.499	50	50	JEGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)NC1CCCCC1	239174412	PZHVKRRUBQELHG-DKJTXKKOSA-N	462.182	2.213	50	50	JEGA	
CCOc1cc(/C=N/NC(=O)CSc2nnc(C)s2)cc(Br)c1OCC(N)=O	20175608	OSDMWMOEGGURFT-KPSZGOFPSA-N	488.389	2.114	50	50	JEGA	
O=C(O)COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1	4259279	AQVKTNLPQSLHAN-AFUMVMLFSA-N	466.494	2.301	50	50	JEGA	
Cc1ccsc1/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	34849570	ZAKPQRQYXVKTDH-UDWIEESQSA-N	485.429	2.276	50	50	JEGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccc([N+](=O)[O-])cc1	239025437	BPMKMRSPVBLBHG-IHXMYUSMSA-N	544.152	2.099	50	50	JEGA	
COC(=O)CN1C(=O)C(=NNC(=O)Cn2c(-c3ccccn3)nc3ccccc32)c2ccccc21	252679985	ULOFZISDOYNJCZ-UHFFFAOYSA-N	468.473	2.138	50	50	JEGA	
COc1ccccc1NC(=O)C(=O)N/N=C1/C(=O)N(CC(=O)Nc2ccccc2)c2ccccc21	1921923	NGGYLLQTWQDSFM-XAYXJRQQSA-N	471.473	2.140	50	50	JEGA	
CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)C1	751308394	PQVYINNKIPMQCO-PGRDOPGGSA-N	489.580	2.434	50	50	JEGA	
C[C@@H]1CCc2sc(C(=O)NNC(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)cc2C1	1318310580	HKQJGYPOWJLFGZ-VERVWZFWSA-N	455.540	2.072	50	50	JEGA	
CC[C@@H](C)C(=O)N1CCC[C@H](C(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)C1	751308393	PQVYINNKIPMQCO-GCJKJVERSA-N	489.580	2.434	50	50	JEGA	
COc1cccc(/C=C2\SC(=S)N(CC(=O)NNC(=O)c3ccccc3OC)C2=O)c1	16667789	PJCRYEFFUHWMSH-BOPFTXTBSA-N	457.533	2.366	50	50	JEGA	
COc1ccc(COCC23OC4[C@@H](O)[C@H](O2)C(O[Si](C)(C)C(C)(C)C)[C@H](O3)[C@@H]4O)cc1	216537148	VZBSVKKQIPVLTM-SNZHMILGSA-N	454.592	2.174	50	50	JEGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2OC)cc1	4260053	HIYSDBRJRVXDCM-MFKUBSTISA-N	497.529	2.352	50	50	JEGA	
C[C@@H]1CCc2sc(C(=O)NNC(=O)NCc3cccc([C@]4(C)NC(=O)NC4=O)c3)cc2C1	1318310577	HKQJGYPOWJLFGZ-IPQOISQHSA-N	455.540	2.072	50	50	JEGA	
CCC(C(=O)N/N=C/c1cc(OC)cc(OC)c1)C(=O)N/N=C/c1cc(OC)cc(OC)c1	39959625	NUMVGTNOWXZKKM-GUJRAXHGSA-N	456.499	2.348	50	50	JEGA	
COc1ccc(OCc2ccc(C(=O)NN[C@H]3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)o2)cc1	12370943	NULIWCJQBZSOFK-IBGZPJMESA-N	479.445	2.132	50	50	JEGA	
CCOc1ccc(-c2n[nH]c3c2[C@@]2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc1	8439722	UZNXCPONSOLEAT-DEOSSOPVSA-N	457.446	2.279	50	50	JEGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)c2)cc1	2543079	SOZPQAQEKYZQCB-BUVRLJJBSA-N	467.503	2.343	50	50	JEGA	
CC(C)(C)n1ncc2c(O)nc(=NNC(=O)c3cccc(CNc4ncccc4C#N)c3)[nH]c21	1875350838	BTUACPMIGQAFDD-UHFFFAOYSA-N	457.498	2.344	50	50	JEGA	
CC(C)(C)[Si](OC1CCN(c2ccc(B(O)O)cn2)CC1)(c1ccccc1)c1ccccc1	230556634	ABGBBXWWTJNECW-UHFFFAOYSA-N	460.459	2.307	50	50	JEGA	
C/C(=N/NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O	1772588266	MVSQDUZRRVBYLA-HMAPJEAMSA-N	450.948	2.136	50	50	JEGA	
O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)Nc1cccc(O)c1	239222088	UISLCHZAVXSLFL-ORIIPUBOSA-N	472.133	2.109	50	50	JEGA	
COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc(Br)c1O	2242780	RAYVULBGIKFIFN-LSFURLLWSA-N	499.285	2.140	50	50	JEGA	
COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OC(=O)c1ccc(Cl)cc1	2542005	BEKKTNHLSLZXPC-YSURURNPSA-N	496.871	2.186	50	50	JEGA	
C[C@@H]1N[C@]2(C(=O)N(CCBr)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	252430858	OQGXVSRNHJSLCY-MDWNEOSMSA-N	454.324	2.421	50	50	JEGA	
O=C(O)c1ccc(/C=N/NC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1	22077290	DVLGVJWCQXDXDI-ODDBZWQPSA-N	469.457	2.243	50	50	JEGA	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCBr	83254098	MCRDORXGTMATBG-UHFFFAOYSA-N	473.401	2.213	50	50	JEGA	in-vitro
COC(=O)[C@H](CSSC[C@H](NC(=O)c1ccccc1)C(=O)OC)NC(=O)c1ccccc1	5124408	JLNIQZQAMMAWLZ-ROUUACIJSA-N	476.576	2.311	50	50	JEGA	
O=C(NNC(=O)N1CCN(CC(=O)N2CCc3ccccc32)CC1)c1ccc2ccccc2c1	918014697	NTSKRIZYNDMTRN-UHFFFAOYSA-N	457.534	2.401	50	50	JEGA	
COC(=O)[C@](O)([C@H](Cl)C(=O)Nc1ccc(I)cc1)C(F)(F)F	2769516	AMFDZFQYBSSBLN-LDYMZIIASA-N	451.566	2.304	50	50	JEGA	
O=C(COC(=O)c1cc(Cc2ccccc2)ccc1O)NNC(=O)[C@@H]1COc2ccccc2O1	728344924	SWOUNFYXNGCVIT-QFIPXVFZSA-N	462.458	2.127	50	50	JEGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@]2(F)[C@H](Br)[C@H](Br)[C@H]12	254746371	RMFVTUNDEGJHAY-IBLCTQAQSA-N	457.097	2.331	50	50	JEGA	
N#C/C(N)=C(/C#N)N=Cc1c(O)cc(I)cc1I	252427756	DYKFZSGUZQJWAR-HDCGODKKSA-N	464.004	2.238	50	50	JEGA	
O=C(N/N=C1\[C@H]2OC[C@@H](O2)[C@@H]2[C@@H](C(=O)c3cccs3)[C@H]12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	245238444	OZCNKKYIDMVWOO-GAFYMQKPSA-N	458.408	2.151	50	50	JEGA	biogenic
C[C@@H](C(=O)c1ccc(Cl)cc1)/C(=N/NC(=O)C(=O)NN)C(=O)Nc1cccc(C(F)(F)F)c1	102308826	RWNMALQHZMUQBB-KOLBLAQOSA-N	483.834	2.278	50	50	JEGA	
O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1	2903003	DBDCFXVHVSIODJ-UHFFFAOYSA-N	475.373	2.378	50	50	JEGA	
COc1ccc(CCNS(=O)(=O)c2cc(C(=O)NNc3nc[nH]n3)c(Cl)cc2Cl)cc1	1875350365	JSCKHSSLHGHUOV-UHFFFAOYSA-N	485.353	2.398	50	50	JEGA	
Cc1cccc(NC(=S)NNC(=O)CSc2nnc(-c3ccn(C)n3)n2C[C@@H]2CCCO2)c1	20613857	NTJNKEXDQFXVMT-INIZCTEOSA-N	486.627	2.276	50	50	JEGA	
CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(OC(F)(F)F)cc1	2082931221	XULVJMGRBQQHCJ-CYBMUJFWSA-N	455.414	2.115	50	50	JEGA	
O=C(NNC(=O)c1ccc2nc(C3CC3)[nH]c2c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1875328237	HKMHNLWHUHKMDO-UHFFFAOYSA-N	453.524	2.300	50	50	JEGA	
O=C(O)c1cccc(N2C(=O)C[C@@H](NNC(=O)c3ccc(COCC(F)(F)C(F)F)cc3)C2=O)c1	13959318	KSWTUQGGRNZECI-MRXNPFEDSA-N	497.401	2.368	50	50	JEGA	
O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210212	DHZISQUJCGPMJC-DHRITJCHSA-N	498.337	2.492	50	50	JEGA	
Cc1cccc(NC(=O)CN2C(=O)/C(=N\NC(=O)C(=O)Nc3ccccc3C(=O)O)c3ccccc32)c1	25560064	HMWODSBWQMYVHQ-IADYIPOJSA-N	499.483	2.138	50	50	JEGA	
O=C(CSc1nnnn1-c1ccccc1)N/N=C/c1cc2c(cc1Br)OCO2	16676083	QAIVYAJKESNPSF-UFWORHAWSA-N	461.301	2.396	50	50	JEGA	
COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NNC(=O)c2ccccc2O)C1=O	2350747	JBXYUBABQIIWTQ-ATVHPVEESA-N	457.533	2.453	50	50	JEGA	
O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239309743	HVAMYIZDAHIWOZ-JZZPARLMSA-N	471.145	2.460	50	50	JEGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1ccccc1	239412388	SQHURBPTCDKMOV-NCPBCQDQSA-N	456.134	2.403	50	50	JEGA	
O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239309745	HVAMYIZDAHIWOZ-XMUPMEPVSA-N	471.145	2.460	50	50	JEGA	
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)[C@H]1c1ccc2c(c1)OCO2	12417450	PZZNTAOKDYRXGI-GOSISDBHSA-N	451.410	2.452	50	50	JEGA	
CCN(CC)CCCNC(=S)NNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1	20613905	WFIMYEKFAVQXAV-UHFFFAOYSA-N	461.592	2.297	50	50	JEGA	
COC(=O)[C@@](O)([C@H](Cl)C(=O)Nc1ccc(I)cc1)C(F)(F)F	2769515	AMFDZFQYBSSBLN-KCJUWKMLSA-N	451.566	2.304	50	50	JEGA	
Cc1cc(O[C@@H](C)C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc(C)c1Cl	2853200	NJNLXAYZYICPSP-LBPRGKRZSA-N	456.977	2.389	50	50	JEGA	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	229783237	UFYPJMIBQJQHGU-LPRAUIJXSA-N	469.531	2.499	50	50	JEGA	biogenic
COC(=O)[C@](O)([C@@H](Cl)C(=O)Nc1ccc(I)cc1)C(F)(F)F	2769518	AMFDZFQYBSSBLN-GZMMTYOYSA-N	451.566	2.304	50	50	JEGA	
COc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccccc2)c(OC)c1	2901099	SELDISLBIZGIET-BUVRLJJBSA-N	454.508	2.444	50	50	JEGA	
CC(=O)Nc1ccc([C@@H](O)/C(=N\NC(=O)CC#N)c2nc3ccc(Cl)cc3nc2O)cc1	5398751	NIDGLFHUNZZQSC-VFGJUVTHSA-N	452.858	2.415	50	50	JEGA	
O=C(N/N=C1\[C@H]2OC[C@@H](O2)[C@H]2[C@H]1[C@H]2C(=O)c1cccs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	245238447	OZCNKKYIDMVWOO-YZQKQSNMSA-N	458.408	2.151	50	50	JEGA	biogenic
Cc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239125132	JYUPQIOPAAMHFO-HPKFOSBRSA-N	513.182	2.499	50	50	JEGA	
C[C@H](C(=O)N1CCCCC1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239308845	GZTZQEQSWBKTJG-BIMSSTTISA-N	462.182	2.165	50	50	JEGA	
Cc1ccc2c(c1)/C(=N/NC(=O)C(=O)Nc1cccc(C(=O)O)c1)C(=O)N2CC(=O)Nc1ccccc1	1954571	LASOUDRVIGALDC-IADYIPOJSA-N	499.483	2.138	50	50	JEGA	
N#C/C(N)=C(\C#N)N=Cc1c(O)cc(I)cc1I	252427757	DYKFZSGUZQJWAR-IWYAMSTNSA-N	464.004	2.238	50	50	JEGA	
COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1I	1926536	CSWKZHUKVBHXJP-UHFFFAOYSA-N	455.277	2.249	50	50	JEGA	
O=S(=O)(NC(CI)CI)c1ccccc1	5048318	QPSGEWJFKSKXMF-UHFFFAOYSA-N	451.067	2.204	50	50	JEGA	
O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1	239174517	QDZVRYZXQJLZSI-HPKFOSBRSA-N	558.179	2.489	50	50	JEGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2)cc1	2519980	SVFZCXLVUVFNSS-BUVRLJJBSA-N	467.503	2.343	50	50	JEGA	
Cc1ccc(NC(=S)NNC(=O)CSc2nnc(-c3ccn(C)n3)n2C[C@@H]2CCCO2)cc1	20613861	IQRJXXKVPBJAKM-INIZCTEOSA-N	486.627	2.276	50	50	JEGA	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=Cc2ccco2)c(OC)c1	250657082	CEEVMTYHNSXAMK-FQEVSTJZSA-N	456.455	2.008	50	50	JEGA	
O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	25623446	QJVGFTNOKXZRHW-BRJLIKDPSA-N	482.880	2.008	50	50	JEGA	
O=C(NNS(=O)(=O)c1c(F)cc(F)cc1F)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1	918726841	SQMFVVJCVTXPJA-UHFFFAOYSA-N	488.451	2.429	50	50	JEGA	
COc1ccc(/C(=N\NC(=O)NN)[C@H](c2ccc(OC)cc2)[C@]2(O)C(=O)Nc3ccccc32)cc1	25585963	BZGMUFGLOQKNLN-YPCXJHGVSA-N	475.505	2.205	50	50	JEGA	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)Cl)[C@@H]12	936069301	BQXRLMULBZGQJI-PJUWYYHDSA-N	484.929	2.146	50	50	JEGA	biogenic
COc1ccc(/C(=N\NC(=O)NN)[C@H](c2ccc(OC)cc2)[C@@]2(O)C(=O)Nc3ccccc32)cc1	25585950	BZGMUFGLOQKNLN-RVGBXWTJSA-N	475.505	2.205	50	50	JEGA	
O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)Nc1cccc(O)c1	239222089	UISLCHZAVXSLFL-SLQSZJTJSA-N	472.133	2.109	50	50	JEGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1cccc(O)c1	239222086	UISLCHZAVXSLFL-DKJTXKKOSA-N	472.133	2.109	50	50	JEGA	
O=C(N/N=C1\[C@H]2OC[C@@H](O2)[C@@H]2[C@H](C(=O)c3cccs3)[C@H]12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	245238445	OZCNKKYIDMVWOO-LGZXKTRKSA-N	458.408	2.151	50	50	JEGA	biogenic
C#CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(OC)c(OC)c1	10001710	LSBRDPQRDAEHFQ-WYMPLXKRSA-N	474.311	2.358	50	50	JEGA	
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)[C@@H]1c1ccc(O)c(OC)c1	12419024	DYHGLPLHYDTWHF-SFHVURJKSA-N	453.426	2.438	50	50	JEGA	biogenic,in-vitro
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3[C@@H](Br)[C@@H]1C[C@@H]32	239009617	AYJJJMZUJDZQRX-ANRWCUABSA-N	458.692	2.401	50	50	JEGA	
COc1cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)cc(I)c1O	1226621	WBUPQZVZNYYPDO-UZSVJVCZSA-N	454.220	2.296	50	50	JEGA	
O=C(NNC(=S)NCCCN1CCOCC1)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)F	20613843	JQRWKNPERAQWBW-MSOLQXFVSA-N	493.584	2.077	50	50	JEGA	
C[C@H](C(=O)N1CCCCC1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239308844	GZTZQEQSWBKTJG-BGBUGSAUSA-N	462.182	2.165	50	50	JEGA	
C[C@@H]1CCCCN1Cc1c(C(=O)N/N=C\c2ccc(Br)s2)nnn1-c1nonc1N	33923904	WGOCJLCYYMHIQY-UDKNBNFDSA-N	494.379	2.195	50	50	JEGA	
O=C(Cn1cc(Br)cn1)NNC(=S)Nc1ccn(Cc2ccccc2F)n1	2803049	GRFURUYRYOVEBJ-UHFFFAOYSA-N	452.313	2.047	50	50	JEGA	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@]21C(=O)N(CC(=O)NC(C)(C)C)c2ccccc21	12364990	ULWQBYZFCQDVSA-MHZLTWQESA-N	483.528	2.172	50	50	JEGA	
CCOc1ccc(-c2n[nH]c3c2[C@@]2(C(=O)N(CC(=O)OC)c4ccccc42)C(C#N)=C(N)O3)cc1	4126385	IVXFKPPXQCGLFT-VWLOTQADSA-N	471.473	2.367	50	50	JEGA	
CCCCCCOc1ccc(O[C@@H]2O[C@H](CI)[C@H](O)[C@@H](O)[C@@H]2O)cc1	252694793	QBKXBZAHQVZCMD-MDMSPXHWSA-N	466.312	2.267	50	50	JEGA	biogenic
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1N1CCCCC1	2082931224	BAYUILQWDUKGDH-QGZVFWFLSA-N	454.552	2.369	50	50	JEGA	
Cc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239125133	JYUPQIOPAAMHFO-OOLZNYFQSA-N	513.182	2.499	50	50	JEGA	
CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Br)cc2)c(O)c2ccccc21	100551368	TYRYRYIEHIKQEC-UHFFFAOYSA-N	466.313	2.113	50	50	JEGA	
O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)NC1CCCCC1	230023172	PZHVKRRUBQELHG-SLQSZJTJSA-N	462.182	2.213	50	50	JEGA	
COc1ccc(COC[C@@]23O[C@H]4[C@H](O)[C@@H](O2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O3)[C@@H]4O)cc1	257358722	VZBSVKKQIPVLTM-JJEPIIQFSA-N	454.592	2.174	50	50	JEGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OC(=O)c1ccc(F)cc1	2542019	YDXMGCNFSRAZNQ-OPEKNORGSA-N	494.443	2.062	50	50	JEGA	
O=C(N/N=C1\[C@H]2OC[C@@H](O2)[C@H]2[C@H]1[C@H]2C(=O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	245238008	CIZRBZQICZJVBQ-JEGRXVKASA-N	452.379	2.089	50	50	JEGA	biogenic
COc1ccc(OCC(=O)N/N=C2\C(=O)Nc3ccc(I)cc32)cc1	1195539	AYAQMONVLPOIOK-UHFFFAOYSA-N	451.220	2.151	50	50	JEGA	
N#CC(N)=C(C#N)N=Cc1c(O)cc(I)cc1I	2040691024	DYKFZSGUZQJWAR-UHFFFAOYSA-N	464.004	2.238	50	50	JEGA	
C[C@@H]1[C@H](OC(=O)CCC(=O)NC(C)(C)CO)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	229781608	JQUKZDZVFSIJPC-OMYUOJKCSA-N	455.548	2.405	50	50	JEGA	biogenic
COC(=O)c1c(NC(=S)NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc(C(=O)N(C)C)c1C	2852615	HZMNGUMTCCUHEI-UHFFFAOYSA-N	479.540	2.393	50	50	JEGA	
CC[C@H](C)C(=O)N1CCC[C@H](C(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)C1	751308392	PQVYINNKIPMQCO-AVRDEDQJSA-N	489.580	2.434	50	50	JEGA	
O=C(N/N=C/c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1)Nc1ccccc1	13563067	PJJAJUWUESTMIN-XQNSMLJCSA-N	454.487	2.424	50	50	JEGA	
O=C(N/N=C1\[C@H]2OC[C@@H](O2)[C@@H]2[C@@H](C(=O)c3ccccc3)[C@@H]12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	245238007	CIZRBZQICZJVBQ-IJMYFOPYSA-N	452.379	2.089	50	50	JEGA	biogenic
COc1cccc(NC(=S)NNC(=O)[C@@H]2CCCN([C@H]3CC(=O)N(c4cccc(C)c4)C3=O)C2)c1	239173927	OXWPSMOYEUSCMW-UTKZUKDTSA-N	495.605	2.365	50	50	JEGA	
O=C(CNC(=O)c1cccc(F)c1)N/N=C1/C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21	100417459	TWCRZOYVVBFSRV-BYNJWEBRSA-N	474.448	2.352	50	50	JEGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1	239321964	IYZKYXMTSYEFKX-IHXMYUSMSA-N	544.152	2.099	50	50	JEGA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CCCC[C@H]1C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12	729258153	FMHWHELDRMCLSO-BSIFCXSSSA-N	487.560	2.479	50	50	JEGA	
O=C(N/N=C/c1cc(I)cc(I)c1O)c1cnccn1	13553031	BXXRRWUEQLQDIE-YAXRCOADSA-N	494.030	2.155	50	50	JEGA	
C[C@H](C(=O)NCc1ccco1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239164795	MXVNCYMZOMBYPR-BDHJDVFCSA-N	474.149	2.062	50	50	JEGA	
O=C(NNC(=O)c1ccc(Oc2ccc(C(=O)NNC(=O)c3ccncc3)cc2)cc1)c1ccncc1	2924911	OTRLRCYBFYDBET-UHFFFAOYSA-N	496.483	2.419	50	50	JEGA	
CCOc1ccc(/C=N\NC(=O)COCC(=O)N/N=C/c2ccc(OCC)c(OC)c2)cc1OC	31723769	UEVJQMFGDKOZJF-KGRJIBJCSA-N	486.525	2.118	50	50	JEGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc(Br)c1	2082943380	RCSWDUDTHSDNQB-CQSZACIVSA-N	450.314	2.141	50	50	JEGA	
N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	15162762	RHHOGQLIGJYVSH-NRFANRHFSA-N	464.503	2.367	50	50	JEGA	
CCOC(=O)C1=C(c2ccccc2)N(CC(=O)OC)C(=O)[C@@]12C(C#N)=C(N)Oc1ccccc12	1077823	DSBMYYBRMDQHRF-VWLOTQADSA-N	459.458	2.000	50	50	JEGA	
COc1ccc(N2C(=O)[C@@H]3[C@H](C)N[C@@]4(C(=O)N(CCBr)c5ccccc54)[C@@H]3C2=O)cc1	252430769	JCOJQCDBGNPNKM-VMSMUOKLSA-N	484.350	2.430	50	50	JEGA	
CC(=O)Nc1ccc([C@H](O)/C(=N\NC(=O)CC#N)c2nc3ccc(Cl)cc3nc2O)cc1	5398746	NIDGLFHUNZZQSC-WDVUPWOTSA-N	452.858	2.415	50	50	JEGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CNC(=O)c1ccccc1I	2543978	GDBHUTVCNACPCH-LSHDLFTRSA-N	497.289	2.197	50	50	JEGA	
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)N(C)C(=O)C(C#N)=C3C)cc2)s1	6038847	PLPNTXZTXAUNAV-GDNBJRDFSA-N	458.525	2.036	50	50	JEGA	
COC(=O)CC1=C(C(=O)OC)[C@@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)C(C#N)=C(N)O1	663781	SUEKENXNSBYEIQ-VWLOTQADSA-N	477.448	2.325	50	50	JEGA	
Cc1cc(O[C@H](C)C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc(C)c1Cl	2853201	NJNLXAYZYICPSP-GFCCVEGCSA-N	456.977	2.389	50	50	JEGA	
CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]1	169745405	WZQWRHWLQPEBFF-BFHYXJOUSA-N	451.600	2.384	50	50	JEGA	
C[C@H]1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@@]23[C@@H](O[C@@H]1OC(=O)CCC(=O)NCCCC(=O)O)O4	229932526	UFYPJMIBQJQHGU-DXTILQNKSA-N	469.531	2.499	50	50	JEGA	biogenic
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)NC1CCCCC1	239174413	PZHVKRRUBQELHG-NCPBCQDQSA-N	462.182	2.213	50	50	JEGA	
COc1cc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)cc(I)c1O	1226619	WBUPQZVZNYYPDO-ODGHKMFZSA-N	454.220	2.296	50	50	JEGA	
CCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(=O)NNc3ccc(Cl)cn3)cc2)CC1	1875351362	SZXTWHREWMSVKV-UHFFFAOYSA-N	480.978	2.428	50	50	JEGA	
CCCCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1	4229881	YLTGFUFXTBICMU-KOEQRZSOSA-N	452.511	2.427	50	50	JEGA	
COC(=O)[C@@H](CSSC[C@@H](NC(=O)c1ccccc1)C(=O)OC)NC(=O)c1ccccc1	5124415	JLNIQZQAMMAWLZ-QZTJIDSGSA-N	476.576	2.311	50	50	JEGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1N1CCCCC1	2082931223	BAYUILQWDUKGDH-KRWDZBQOSA-N	454.552	2.369	50	50	JEGA	
COc1ccccc1N1C(=O)[C@@H]2[C@H](C)N[C@@]3(C(=O)N(CCBr)c4ccccc43)[C@@H]2C1=O	252430620	BAJDQFMCYKCPHL-VMSMUOKLSA-N	484.350	2.430	50	50	JEGA	
C[C@H](C(=O)NCc1ccco1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239164798	MXVNCYMZOMBYPR-IUTVITPNSA-N	474.149	2.062	50	50	JEGA	
CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(OC(F)(F)F)cc1	2082931222	XULVJMGRBQQHCJ-ZDUSSCGKSA-N	455.414	2.115	50	50	JEGA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CCCC[C@@H]1C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12	729258156	FMHWHELDRMCLSO-PBEJRMEISA-N	487.560	2.479	50	50	JEGA	
O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239309744	HVAMYIZDAHIWOZ-UQFQIWMKSA-N	471.145	2.460	50	50	JEGA	
NS(=O)(=O)c1ccc(NC(=S)NNC(=O)CSCc2ccccc2Br)cc1	16346476	JHODTAYDEYNLDY-UHFFFAOYSA-N	489.442	2.348	50	50	JEGA	
O=C(CCc1ccccc1)NNC(=O)C1CCC(C(=O)NNC(=O)CCc2ccccc2)CC1	59627117	RBPYTUXZUBZGHZ-UHFFFAOYSA-N	464.566	2.353	50	50	JEGA	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2ccco2)c(OC)c1	250657084	CEEVMTYHNSXAMK-HXUWFJFHSA-N	456.455	2.008	50	50	JEGA	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Cl)cc2)c1-c1cccc([N+](=O)[O-])c1	2187785	NVWWLMTVXBHXQN-ZVBGSRNCSA-N	453.806	2.225	50	50	JEGA	
COc1sc(SC)cc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1	2933827	ODQVNUYHIRKBAD-AWQFTUOYSA-N	456.513	2.455	50	50	JEGA	
COc1ccc(CCNC(=O)CC(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1OC	2909973	LBXJBUNESKUMKU-BHGWPJFGSA-N	492.326	2.394	50	50	JEGA	
COc1cc(/C=N/NC(=O)Cn2nnnc2N)ccc1OCc1ccc(Cl)cc1Cl	828250	JYNYRJRPYFUDIN-GZIVZEMBSA-N	450.286	2.300	50	50	JEGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccccc1[N+](=O)[O-]	2543963	ANLJUKJTLPIYJN-DJKKODMXSA-N	452.208	2.080	50	50	JEGA	
Cn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)n1	2359100	SIAOYLZUHBDJGU-UHFFFAOYSA-N	480.388	2.193	50	50	JEGA	
N#Cc1cc(Br)ccc1OCC(=O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	2839920	KLKISRUTAJNOCB-FBCYGCLPSA-N	464.188	2.372	50	50	JEGA	
CCc1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1	36001190	FKEUPUNTAXXYBA-HZHRSRAPSA-N	493.427	2.468	50	50	JEGA	
O=C(Cn1nnc(-c2ccccc2)n1)N/N=C1/C(=O)N(CCc2ccccc2)c2ccccc21	1210488	DLTJQHCDAUUGJR-SLEBQGDGSA-N	451.490	2.450	50	50	JEGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C1/C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21	100411846	MMHBLUYFWRJPSL-BYNJWEBRSA-N	474.448	2.352	50	50	JEGA	
O=C(O)COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1	2520224	AYXNNMJGETXKDM-AFUMVMLFSA-N	460.446	2.491	50	50	JEGA	
COc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)c(OC)c1OC	2552940	UAXXJPFYCUTRTP-LSHDLFTRSA-N	450.289	2.355	50	50	JEGA	
Cn1cc(I)c(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)n1	696000	ANQZICHZJXQPBM-AYSLTRBKSA-N	477.056	2.280	50	50	JEGA	
COc1cc(/C=N/NC(=O)Cn2nnnc2N)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	2909874	GXMLGQVPJNQARC-LIMNOBDPSA-N	480.363	2.134	50	50	JEGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc([N+](=O)[O-])cc1	2544116	SPNXCWUXBBSBHZ-DJKKODMXSA-N	452.208	2.080	50	50	JEGA	
O=C(NNC(=S)NCCCN1CCOCC1)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)F	20613842	JQRWKNPERAQWBW-ZWKOTPCHSA-N	493.584	2.077	50	50	JEGA	
O=C(CN1C(=O)/C(=N\NC(=O)c2cc([N+](=O)[O-])ccc2O)c2ccccc21)Nc1ccccc1	1922667	RRTPZJRGNBOQOW-DAFNUICNSA-N	459.418	2.420	50	50	JEGA	
C/C(=C(/C(=O)N(N)c1nc2ccccc2s1)C(=O)C(F)(F)F)N1CCC(C(N)=O)CC1	100428170	NNLHGVRVAVEFAM-UVTDQMKNSA-N	455.462	2.106	50	50	JEGA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCC[C@H]1C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12	729258155	FMHWHELDRMCLSO-OZOXKJRCSA-N	487.560	2.479	50	50	JEGA	
COc1ccc(COCC23OC4[C@H](O)[C@H](O2)C(O[Si](C)(C)C(C)(C)C)[C@H](O3)[C@H]4O)cc1	169835707	VZBSVKKQIPVLTM-BGJDJMOVSA-N	454.592	2.174	50	50	JEGA	
COc1cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc(Br)c1O	19800321	PQVFPMAXHDKONM-YDZHTSKRSA-N	461.360	2.431	50	50	JEGA	
N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	15162759	RHHOGQLIGJYVSH-OAQYLSRUSA-N	464.503	2.367	50	50	JEGA	
CCOc1ccc(-c2n[nH]c3c2[C@]2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc1	8439723	UZNXCPONSOLEAT-XMMPIXPASA-N	457.446	2.279	50	50	JEGA	
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)[C@@H]1c1ccc2c(c1)OCO2	12417448	PZZNTAOKDYRXGI-SFHVURJKSA-N	451.410	2.452	50	50	JEGA	
CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(OC(F)(F)F)cc1	340847671	XULVJMGRBQQHCJ-BPKVKKHESA-N	455.414	2.115	50	50	JEGA	
C[C@H](C(=O)NCc1ccco1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239164797	MXVNCYMZOMBYPR-CVFDJKQUSA-N	474.149	2.062	50	50	JEGA	
CCOc1ccc(OCc2ccc(C(=O)NNC(=S)NCCCN3CCOCC3)cc2)cc1	20613846	NZMFXCDLAJRNBQ-UHFFFAOYSA-N	472.611	2.496	50	50	JEGA	
C[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239248016	XWGMBEHPGIAUQF-FSSRQLSDSA-N	484.188	2.469	50	50	JEGA	
COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(OC)c2)cc1Br	2867192	PEVVJIRMXGYZCV-UHFFFAOYSA-N	468.329	2.424	50	50	JEGA	
CCCCCCOc1ccc(O[C@@H]2O[C@H](CI)[C@H](O)[C@@H](O)[C@H]2O)cc1	252694792	QBKXBZAHQVZCMD-CWQOZTLDSA-N	466.312	2.267	50	50	JEGA	biogenic
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@]2(F)[C@H](Br)[C@H](Br)[C@@H]12	254746373	RMFVTUNDEGJHAY-SAXFHOJMSA-N	457.097	2.331	50	50	JEGA	
Cc1ccc(NC(=S)NNC(=O)CSc2nnc(-c3ccn(C)n3)n2C[C@H]2CCCO2)cc1	20613862	IQRJXXKVPBJAKM-MRXNPFEDSA-N	486.627	2.276	50	50	JEGA	
O=C(N/N=C/c1ccccc1Br)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210337	OOZLSYFMIQGJEZ-LPYMAVHISA-N	459.300	2.010	50	50	JEGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)sc2c1CCCC2	4282179	VCUWWPNLOAEWQB-FOKLQQMPSA-N	473.507	2.356	50	50	JEGA	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=S)N[C@H](C)c3ccccc3)CC2)cc1	12383889	HTJGQUHDKYUIDL-MRXNPFEDSA-N	476.624	2.352	50	50	JEGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	38160224	PGWPRBXHTAXUQU-YDZHTSKRSA-N	453.455	2.452	50	50	JEGA	
CN1CCN(CN2C(=O)/C(=N\NC(=O)c3ccccc3Br)c3ccccc32)CC1	19362899	NXJUXKJOFJEDGP-NMWGTECJSA-N	456.344	2.135	50	50	JEGA	
Cc1ccc(NC(=O)CCC/C(CC(=O)c2ccc(F)cc2)=N\NC(=O)C(=O)NN)cc1C	102308802	SFEJSMVMEQFXPQ-TURZUDJPSA-N	455.490	2.286	50	50	JEGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1cccc(F)c1	2520700	IUXGYJRNSOFHLN-OPEKNORGSA-N	480.460	2.422	50	50	JEGA	
O=C(N[C@@H](C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	9716212	MYPJMADDFVAHNQ-PFRKPPGBSA-N	470.445	2.453	50	50	JEGA	
COc1ccc(/C(=N\NC(=O)NN)[C@@H](c2ccc(OC)cc2)[C@]2(O)C(=O)Nc3ccccc32)cc1	25585968	BZGMUFGLOQKNLN-XIUSZRATSA-N	475.505	2.205	50	50	JEGA	
O=C(N/N=C1\[C@H]2OC[C@@H](O2)[C@@H]2[C@@H](C(=O)c3cccs3)[C@@H]12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	245238446	OZCNKKYIDMVWOO-YXJSRGEISA-N	458.408	2.151	50	50	JEGA	biogenic
CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc(OC(F)(F)F)cc1	340847719	XULVJMGRBQQHCJ-WPBJZHHJSA-N	455.414	2.115	50	50	JEGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc([N+](=O)[O-])c1OC(=O)N1CCOCC1	3672401	VZRWXQXMZOHVRJ-GOSISDBHSA-N	498.448	2.304	50	50	JEGA	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=S)N[C@@H](C)c3ccccc3)CC2)cc1	12383888	HTJGQUHDKYUIDL-INIZCTEOSA-N	476.624	2.352	50	50	JEGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1cccc(O)c1	239222087	UISLCHZAVXSLFL-NCPBCQDQSA-N	472.133	2.109	50	50	JEGA	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)[C@@H]12	936069303	BQXRLMULBZGQJI-WCYLCQRGSA-N	484.929	2.146	50	50	JEGA	biogenic
C#CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1ccccc1I	2544490	FSVOFSXOIYPUEA-WSDLNYQXSA-N	461.259	2.183	50	50	JEGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)cc(OC)c1OC	2552629	DMFNDCGRRNKDLB-LSHDLFTRSA-N	450.289	2.355	50	50	JEGA	
CN(C)N1C(N)=C(C#N)[C@]2(C(=O)N(CC(=O)NC(C)(C)C)c3ccccc32)C2=C1CC(C)(C)CC2=O	12402257	ZUJUSIPMGKNAAA-MHZLTWQESA-N	490.608	2.315	50	50	JEGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(F)cc1	2541996	NDTHPKQHGJKDSF-OPEKNORGSA-N	480.460	2.422	50	50	JEGA	
O=C(CN1C(=O)/C(=N/NC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21)Nc1ccccc1	16671999	IRCDDDKIJUOXTN-SZXQPVLSSA-N	486.444	2.039	50	50	JEGA	
CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(OC(F)(F)F)cc1	340847717	XULVJMGRBQQHCJ-WFSQQTBHSA-N	455.414	2.115	50	50	JEGA	
CCOC(=O)C1=C(c2ccccc2)N(CC(=O)OC)C(=O)[C@]12C(C#N)=C(N)Oc1ccccc12	1077825	DSBMYYBRMDQHRF-RUZDIDTESA-N	459.458	2.000	50	50	JEGA	
C[C@H]1CCCCN1Cc1c(C(=O)N/N=C\c2ccc(Br)s2)nnn1-c1nonc1N	33923906	WGOCJLCYYMHIQY-ZICXGBCOSA-N	494.379	2.195	50	50	JEGA	
CCOc1ccc(/C=N/NC(=O)CC(=O)N/N=C/c2ccc(OCC)c(OC)c2)cc1OC	4527613	ZIAJQRWBYATAGE-KOJZRSEWSA-N	456.499	2.492	50	50	JEGA	
O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)NC1CCCCC1	230023178	PZHVKRRUBQELHG-ORIIPUBOSA-N	462.182	2.213	50	50	JEGA	
CCOc1ccc(-c2n[nH]c3c2[C@]2(C(=O)N(CC(=O)OC)c4ccccc42)C(C#N)=C(N)O3)cc1	718378	IVXFKPPXQCGLFT-RUZDIDTESA-N	471.473	2.367	50	50	JEGA	
COc1cccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)c1OC	2543984	KOHNZQDZGXXSMG-UFFVCSGVSA-N	467.263	2.189	50	50	JEGA	
O=C(O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1CCSS1	104530430	QJFPDZROPSGMGV-QGZVFWFLSA-N	453.623	2.358	50	50	JEGA	in-vitro
O=C(NNC(=S)NCCCN1CCOCC1)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1	20613850	JVRPBYJDFVIQNS-UHFFFAOYSA-N	473.555	2.005	50	50	JEGA	
COc1ccc(/C(=N\NC(=O)NN)[C@@H](c2ccc(OC)cc2)[C@@]2(O)C(=O)Nc3ccccc32)cc1	25585957	BZGMUFGLOQKNLN-ONLSJJKBSA-N	475.505	2.205	50	50	JEGA	
CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc(OC(F)(F)F)cc1	340847716	XULVJMGRBQQHCJ-LWLPBDFMSA-N	455.414	2.115	50	50	JEGA	
COc1ccc(OCc2ccc(C(=O)NN[C@@H]3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)o2)cc1	8815640	NULIWCJQBZSOFK-LJQANCHMSA-N	479.445	2.132	50	50	JEGA	
COc1ccc(/C=N/NC(=O)CCCC(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1OC	4527643	RJEVFRSZTQVHQQ-KOJZRSEWSA-N	456.499	2.492	50	50	JEGA	
O=C(O)c1ccc(/C=N/NC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1	22077287	DVLGVJWCQXDXDI-WMPMWDHYSA-N	469.457	2.243	50	50	JEGA	
COc1cc(/C=N\NC(=O)Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1O	32455533	CKFQDBFVLWMKCN-JMIUGGIZSA-N	456.440	2.106	50	50	JEGA	
COC(=O)[C@@](O)([C@@H](Cl)C(=O)Nc1ccc(I)cc1)C(F)(F)F	2769517	AMFDZFQYBSSBLN-KWQFWETISA-N	451.566	2.304	50	50	JEGA	
NC(=O)N1CCC[C@H]1C(=O)NNC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1	1875255308	WSLUXPRKYGIJGX-FQEVSTJZSA-N	457.490	2.304	50	50	JEGA	
N=C1O[C@@H](c2ccc([N+](=O)[O-])cc2)C(=N\NC(=O)c2ccncc2)/C1=N/NC(=O)c1ccncc1	25585327	WGIXMWVPVZQETH-OYIHSGEPSA-N	472.421	2.005	50	50	JEGA	
CCN(CC)C(=O)c1sc(NC(=S)NNC(=O)Cc2cccn2C)c(C(=O)OC)c1C	16345940	JQDYUMYPNFVTSC-UHFFFAOYSA-N	465.601	2.224	50	50	JEGA	
COc1ccc(CC(=O)NNC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	2862687	XSYSDERETNFZMR-UHFFFAOYSA-N	460.339	2.013	50	50	JEGA	
O=C(N/N=C1\[C@H]2OC[C@@H](O2)[C@@H]2[C@H](C(=O)c3ccccc3)[C@H]12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	245238006	CIZRBZQICZJVBQ-CBNYHVLLSA-N	452.379	2.089	50	50	JEGA	biogenic
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@@]21C(=O)N(CC(=O)NC(C)(C)C)c2ccccc21	12364991	ULWQBYZFCQDVSA-HHHXNRCGSA-N	483.528	2.172	50	50	JEGA	
C[C@H]1CCc2sc(C(=O)NNC(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)cc2C1	1318310574	HKQJGYPOWJLFGZ-AMXDTQDGSA-N	455.540	2.072	50	50	JEGA	
O=C(O)COc1ccc(S(=O)(=O)NNC(=O)c2ccc(COc3ccccc3)cc2)cc1	1875258573	QPYVCVBDKGQHAD-UHFFFAOYSA-N	456.476	2.352	50	50	JEGA	
COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc(O)c1O	1875264482	OBWXWRHRJVSKIM-YDZHTSKRSA-N	455.492	2.349	50	50	JEGA	
CCOc1ccc(NC(=S)NNC(=O)CC(=O)NNC(=S)Nc2ccc(OCC)cc2)cc1	4552005	RLVJBBIVQBRAKM-UHFFFAOYSA-N	490.611	2.210	50	50	JEGA	
N=C1O[C@H](c2ccc([N+](=O)[O-])cc2)C(=N\NC(=O)c2ccncc2)/C1=N/NC(=O)c1ccncc1	25585332	WGIXMWVPVZQETH-XOEOGKNYSA-N	472.421	2.005	50	50	JEGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccccc1F	2542013	INOZOUXOWTWXKF-OPEKNORGSA-N	480.460	2.422	50	50	JEGA	
C[C@H](C(=O)NCc1ccco1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239164796	MXVNCYMZOMBYPR-CRAMPUCCSA-N	474.149	2.062	50	50	JEGA	
C[C@@H]1[C@@H](OC(=O)CCC(=O)NC(C)(C)CO)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	229932465	JQUKZDZVFSIJPC-XUSYYHSQSA-N	455.548	2.405	50	50	JEGA	biogenic
O=C(CNC(=O)c1ccccc1I)N/N=C/c1cc2ccccc2[nH]c1=O	2542616	LJLNCCHEVOMCEE-LSHDLFTRSA-N	474.258	2.013	50	50	JEGA	
COc1ccc(C(=O)N/N=C2\C(=O)N(CN3CCN(C)CC3)c3ccc(Br)cc32)cc1	95393631	FREWCTKWXVVJMM-GFMRDNFCSA-N	486.370	2.143	50	50	JEGA	
COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)N(C)c2ccc([N+](=O)[O-])cc21	15018327	MJJXHONGORQZDM-FXBPSFAMSA-N	463.244	2.242	50	50	JEGA	
O=C(CN1C(=O)/C(=N\NC(=O)c2ccccc2O)c2ccccc21)Nc1cccc([N+](=O)[O-])c1	25560085	ZDTJPCAQMKRASN-DAFNUICNSA-N	459.418	2.420	50	50	JEGA	
O=C(N[C@@H](C(=O)NN=Cc1ccc(O)cc1O)c1nnc(O)c2ccccc12)c1ccccc1	252678647	GULJHSFZGTYVKV-OAQYLSRUSA-N	457.446	2.368	50	50	JEGA	
CCCCN(C)C[C@@H]1C(=O)N(C(=O)c2sc(NNC(C)=O)nc2C)N=C1c1ccccc1O	25574404	LMCDFXDSAXTPQS-INIZCTEOSA-N	472.571	2.355	50	50	JEGA	
COc1ccc(C(=O)NNC(=O)c2ccc(OC)c(OC)c2)cc1I	2867177	QQAGNQYKJFJVME-UHFFFAOYSA-N	456.236	2.392	50	50	JEGA	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	229783249	UFYPJMIBQJQHGU-LJSFYTDVSA-N	469.531	2.499	50	50	JEGA	biogenic
C[C@H]1CCc2sc(C(=O)NNC(=O)NCc3cccc([C@]4(C)NC(=O)NC4=O)c3)cc2C1	1318310583	HKQJGYPOWJLFGZ-YTEVENLXSA-N	455.540	2.072	50	50	JEGA	
O=C(NNC(=S)NCCCN1CCOCC1)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F	20613844	JQRWKNPERAQWBW-QZTJIDSGSA-N	493.584	2.077	50	50	JEGA	
CN1CCN(CN2C(=O)/C(=N\NC(=O)COc3cccc4ccccc34)c3ccccc32)CC1	22933372	NMHBWSDKPIBBMG-FVDSYPCUSA-N	457.534	2.291	50	50	JEGA	
C[C@@H]1N[C@]2(C(=O)N(CCBr)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	252430644	BPLDYXAKCIIUCI-JKXQAPCPSA-N	468.351	2.417	50	50	JEGA	
CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)cc1	2544124	NTNKUMOMARRRLP-SRZZPIQSSA-N	450.280	2.237	50	50	JEGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(Br)cc2)cc(OC)c1OC	1923344	GCOZAXNEAFYLTD-LSHDLFTRSA-N	450.289	2.355	50	50	JEGA	
O=C(COC(=O)c1cc(Cc2ccccc2)ccc1O)NNC(=O)[C@H]1COc2ccccc2O1	728344923	SWOUNFYXNGCVIT-JOCHJYFZSA-N	462.458	2.127	50	50	JEGA	
COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1Cn1cnc([N+](=O)[O-])n1	25581781	KQDYPLGPRMJHAM-ODCIPOBUSA-N	475.259	2.475	50	50	JEGA