smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nnc1-c1ccncc1	3385797	YTZOIKGGJBNHSH-UHFFFAOYSA-N	436.541	2.990	30	40	IFEB	
COc1ccc(/C(C)=N/N=C2/NC(=O)C[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3)S2)cc1	13423970	SLVTXCSQAKMUIJ-FZJZADEZSA-N	441.469	2.944	30	40	IFEB	
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O	19015393	YERXZVBVIKHNOK-GOTSBHOMSA-N	431.536	2.648	30	40	IFEB	
COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3sc4c(c3C#N)CCC4)=C2)c1	20219988	SNOZIRVMYUVEFQ-UHFFFAOYSA-N	442.522	2.619	30	40	IFEB	
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O	19237439	FYSQIJXOGRIZGO-ISKFKSNPSA-N	445.563	2.956	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	34092367	GKONDRLBMCUNPO-CCMJGWDWSA-N	441.480	2.982	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3Cl)n2Cc2ccc(F)cc2)n(C)c1=O	96306660	JMOVCICFXYXYLA-BHGWPJFGSA-N	440.866	2.721	30	40	IFEB	
COc1cccc(CN2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	102665957	SBLVDECGMACIPU-QSDHIIRHSA-N	430.551	2.535	30	40	IFEB	
C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O	409096159	JXDDARQRMGYESO-KPKJPENVSA-N	445.234	2.977	30	40	IFEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1	409353138	YMTSFRVQIQNOSN-UHFFFAOYSA-N	448.351	2.988	30	40	IFEB	
CCc1cccc(CC)c1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	9429548	LEWICOHIROBBTQ-XOVGQFALSA-N	438.571	2.668	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC	33936422	FWSHVILWFZJKJE-LIUKBUMOSA-N	443.496	2.880	30	40	IFEB	
CCOC(=O)C[C@@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccccc1Cl	98087251	CFGDHIQVFUZSJS-MRXNPFEDSA-N	443.916	2.963	30	40	IFEB	
CCOC(=O)/C(C(=O)c1ccccc1)=C(N)/N=C(\N)Nc1nc(C)c2cc(CC)ccc2n1	100130412	GYUSFQSBLCGPRT-XUTLUUPISA-N	446.511	2.844	30	40	IFEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316882	NIYTZZUAUHJQEA-NKTAYWHGSA-N	442.868	2.607	30	40	IFEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCC(=O)O	408748699	BSLNWVPPSBAUBN-FXBPXSCXSA-N	425.195	2.670	30	40	IFEB	
CCN1CCC[C@H]1CN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N	9050726	WIHOJEFUBISFOZ-HNNXBMFYSA-N	428.558	2.824	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	33936333	AOGIKVKQUUQERL-JLBUNGTFSA-N	443.496	2.880	30	40	IFEB	
C=CCc1cc(OC)c(O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H](O)CO)c(OC)c1	77257273	ITSQKXXMLOEVGE-IERDGZPVSA-N	434.485	2.931	30	40	IFEB	biogenic,in-vitro
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1	101306414	QYYMOZFWJLTLDC-QZDOXPCSSA-N	430.551	2.535	30	40	IFEB	
N#Cc1ccc(N2C(=O)[C@H]3NN=C(C(=O)C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)cc1	103544567	FQMOLCNZCLNJKB-GMAHTHKFSA-N	434.455	2.777	30	40	IFEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1/C=N/Cc1ccccc1	408527997	AOVAFNKPPJLOIK-PZUDMAOCSA-N	447.232	2.761	30	40	IFEB	
COc1cc([C@H](CN/C=C2/C(=O)Oc3ccccc3C2=O)N(C)C)cc(OC)c1OC	1547139612	VJBMOKGBSOZQGO-MOKGIYGOSA-N	426.469	2.591	30	40	IFEB	
COc1cc2ncn(CCCC(=O)OCc3ccc(C#N)cc3F)c(=O)c2cc1OC	32860365	QXBMADPDEIPDMR-UHFFFAOYSA-N	425.416	2.948	30	40	IFEB	
N#Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1	36403745	DARCPIQEWDAVPU-UHFFFAOYSA-N	434.521	2.656	30	40	IFEB	
CCOC(=O)c1ccc(C#N)c(S[C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)n1	40040126	OUAJTQISFZNIOI-ZDUSSCGKSA-N	429.498	2.944	30	40	IFEB	
COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102715279	XGBGGHGQUSTTOZ-SELCWUDQSA-N	446.525	2.757	30	40	IFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1	102727417	MJEZRTVICQSSGL-NHFXJNLRSA-N	426.444	2.580	30	40	IFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCc4nc[nH]c4C3)C[C@H]1C)C2=O	1547138758	RFUINDZTIAMICY-XFNZEKPQSA-N	443.887	2.945	30	40	IFEB	biogenic
COCCn1cc(C(=O)c2ccccc2OCC(=O)N(C(C)C)C(C)C)cc(C#N)c1=O	3375859	RYEQAEQVMPIMNE-UHFFFAOYSA-N	439.512	2.622	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C(=O)NC1=S	9260138	SXWUIXJNZLLYQX-MHWRWJLKSA-N	440.481	2.824	30	40	IFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@]12C(=O)N(C)c1ccccc12	9557127	MLSPPGHSNPFTEU-DEOSSOPVSA-N	438.455	2.880	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9579720	DUWFQSTVTKEJQD-NCUQJHPUSA-N	446.525	2.872	30	40	IFEB	
N#CCS(=O)(=O)Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1	12802729	MJHYDNJAGNJJNU-LJQANCHMSA-N	426.494	2.873	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c(OC)c1	13731410	JSSHRIOZKVLJIH-HXUWFJFHSA-N	428.460	2.983	30	40	IFEB	
N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2ccccc2)c(=O)n1-c1ccccc1	13758713	FEFJVYHORVBRMU-PXCYAORCSA-N	437.524	2.718	30	40	IFEB	
O=[N+]([O-])c1ccc(N/N=C\c2cccc3c2OCO3)c(S(=O)(=O)N2CCCCC2)c1	100567483	SYADSWRTPKTVTG-NDENLUEZSA-N	432.458	2.944	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@@]21C	123430574	VGWHXLPBXXDYHH-TVWDIEONSA-N	448.556	2.955	30	40	IFEB	
CCOC(=O)c1n[nH]cc1CN1CCC(c2csc(Nc3ccc(C#N)nc3)n2)CC1	585293816	APKHCPCZFNGATP-UHFFFAOYSA-N	437.529	3.433	30	40	IFEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(O)c1	13116547	ZUHUKYOJROICEJ-OPURJYLOSA-N	443.496	2.965	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F	101316394	LBNHQZSYZAQARQ-JLBUNGTFSA-N	431.460	2.628	30	40	IFEB	
Cn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1[C@@H]1COc2ccccc2O1	3363211	RZQNYRLRHAHSML-SFHVURJKSA-N	446.492	2.853	30	40	IFEB	
C/C(C/C(C)=N\NS(=O)(=O)c1ccc(C)cc1)=N/NS(=O)(=O)c1ccc(C)cc1	5081749	CQGQHFJZJRDEGY-ISPAOBMBSA-N	436.559	2.702	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	9424025	FIDDSAUUYHELDM-SFHVURJKSA-N	446.843	2.835	30	40	IFEB	
COC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)c2)c1	12561106	UDKZDAQVOAHUNB-UHFFFAOYSA-N	447.472	2.843	30	40	IFEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	408801144	RPMVWLDHXPGUHX-SFQUDFHCSA-N	438.823	2.805	30	40	IFEB	
N#CCCN(C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccccc1F	3330515	GJTWKIOMNWTCQZ-LJQANCHMSA-N	433.443	2.717	30	40	IFEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1	8427416	MMCLRBFOWIKQCI-HZHRSRAPSA-N	434.460	2.675	30	40	IFEB	
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19015243	ZHMZOMONSGPDBX-NZQKXSOJSA-N	449.526	2.787	30	40	IFEB	
C=CCN1CCN(C(=O)c2nc[nH]n2)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19015261	ILJWMXQSUDAJDU-LJQANCHMSA-N	433.487	2.940	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1	20219743	QSTWZVHIJRHFNG-OAQYLSRUSA-N	438.480	2.606	30	40	IFEB	
C[C@@H](C(=O)NCCc1ccc(F)cc1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	27104066	AWXCAWXRKREZTH-INIZCTEOSA-N	437.475	2.815	30	40	IFEB	
C=CCO[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@H](OCc2ccccc2)[C@@H]1NC(C)=O	38250037	PVXYTEIQFPXSSW-JYSSUKAJSA-N	441.524	2.582	30	40	IFEB	in-vitro
CCCOc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13149655	NOPKZXSROHEOMC-UHFFFAOYSA-N	431.514	2.964	30	40	IFEB	
CCOC(=O)c1cc(C)n(CC(=O)OCC(=O)N(CCC#N)c2ccccc2F)c1C	22988644	JSGFZQLCAQXVBT-UHFFFAOYSA-N	429.448	2.911	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311057	FVYWXXREUUDIST-LBDJILIJSA-N	437.852	2.874	30	40	IFEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc(Br)c1O	222321578	JURNQTMTOUVBQE-BITVWTIISA-N	431.286	2.940	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)C(=O)NC1=S	408902848	MDEHAQLKUKDOTM-IZZDOVSWSA-N	443.308	2.748	30	40	IFEB	
CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)ccc1Cl	8851113	WAFVCOCXBRCICZ-CQSZACIVSA-N	449.916	2.740	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2cccc(OC)c2)cc1	9425084	HDIDUBIKWYITRQ-NRFANRHFSA-N	441.480	2.681	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1Cl)c1cccc([N+](=O)[O-])c1	9471401	MFQJBDFCTFWODO-GOSISDBHSA-N	446.843	2.835	30	40	IFEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1	12412967	PGTHVNOOVOQNSQ-QTCYRWPVSA-N	425.437	2.787	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	101309554	KYCPVKOQYVEDRL-LHUFXSHWSA-N	440.468	2.948	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1	102737230	MXCKWFWLGSMXIV-WOOAAIBNSA-N	446.500	2.650	30	40	IFEB	
COC(=O)C[C@@H](c1cccc(O)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604406311	GVVSVYQWVZEKFI-NFBGKYEXSA-N	425.437	2.542	30	40	IFEB	biogenic
COc1ccc(NC(=O)COc2ccc(/C=N/NC(=S)NC(C)C)cc2OC)cc1	3326139	YQYHXNKSIZJYNF-WSDLNYQXSA-N	430.530	2.928	30	40	IFEB	
CN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O)C1(C#N)CCCCC1	9113535	JTOHZPGLADPHAS-IBGZPJMESA-N	447.333	2.901	30	40	IFEB	
CCCCOc1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9419979	KRTPJMAFLUUXJI-PYCZEHKTSA-N	438.571	2.646	30	40	IFEB	
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1C1CC1	13114790	SUXYJNNYBSHDPI-UHFFFAOYSA-N	426.542	2.501	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)CC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	13571947	JDKWCCCMJWODHU-PTKDIBRRSA-N	440.587	2.737	30	40	IFEB	
Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(S(=O)(=O)c2ccccc2C#N)CC1	1888982139	IAYUOWHFWINKSB-UHFFFAOYSA-N	440.500	2.817	30	40	IFEB	
COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(CCc3ccc(OC)c(OC)c3)c2)c1	3251749	BUVGUZVOBDWUQA-UHFFFAOYSA-N	434.448	2.925	30	40	IFEB	
CNC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(OC)cc2)S1	13116373	VGGLMVTVDWQNFY-GLEDVZQVSA-N	427.482	2.692	30	40	IFEB	
CCOC(=O)COc1ccc(/C=N/Nc2nnc3c(n2)C(=O)c2ccccc2-3)cc1OCC	13915014	AEKVZDYISSSSIJ-WYMPLXKRSA-N	447.451	2.870	30	40	IFEB	
C=CCn1c(=S)n(CN2CCN(CC(=O)Nc3cc(C)on3)CC2)c2ccccc21	26553927	AUJSTZBLQWVRGV-UHFFFAOYSA-N	426.546	2.869	30	40	IFEB	
COc1ccc(/C(C)=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)cc1	26608562	TWTZMKOLRMGVRW-YSMPRRRNSA-N	432.484	2.625	30	40	IFEB	
C=CCN(CC(=O)OCC)C(=O)COc1c(Br)cc(C#N)cc1OCC	95381772	OCZBXTSHHVJMCA-UHFFFAOYSA-N	425.279	2.676	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)[C@H]1CCCO1	105350363	FRNHSCMVRMEJEB-JGPPNWPKSA-N	435.354	2.774	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1	9410240	CHWCELVJJKLLGL-XCJAOTHZSA-N	434.514	2.745	30	40	IFEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(O)cc2)cc1OC	18199278	XNEKQCKLGDODAQ-QKKBWIMNSA-N	433.468	2.999	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101307012	FYDFVCWDOMJPGH-NZEUXEMISA-N	434.514	2.678	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1	102714049	XGZYLUHRNLPVPC-YDJIHCHBSA-N	427.453	2.786	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245319135	ZMWWZQMTTBVTHD-UXBSLEDVSA-N	434.583	2.523	30	40	IFEB	
CN(C)c1nc(N/N=C/C(Br)=C/c2ccccc2)nc(N2CCOCC2)n1	8872771	OCIWOFJKZAJGQW-VFBGBMQPSA-N	432.326	2.608	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	9453013	XMYCMRRKFZRRRF-WLSHBCHJSA-N	430.551	2.535	30	40	IFEB	
N#Cc1c(-c2cccs2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N	17173070	YEKCVHNNWDYFLC-WCWDXBQESA-N	439.486	2.557	30	40	IFEB	
O=S(=O)(/N=C1/CCCN1)c1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1	95946767	YAFVKISRIFFYIU-UHFFFAOYSA-N	447.460	2.977	30	40	IFEB	
COc1cc(/C=C2\SC(=S)N(/C=C3/C(=O)C=C(C)OC3=O)C2=O)cc(OC)c1OC	1637314	OTFUGQJRYJEDLQ-AHKYYNFJSA-N	447.490	2.827	30	40	IFEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	8994590	PIQOJQXIQSPNEO-GAYUIZRLSA-N	428.507	2.870	30	40	IFEB	
CCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc12	9395856	YYNOKELPFFHMMF-SZNDQCEHSA-N	426.546	2.989	30	40	IFEB	
Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)o1	20219208	YWLFUDVVYHKELX-KRWDZBQOSA-N	431.514	2.572	30	40	IFEB	
Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12	20573108	AMRPBGMQDWRMQP-AFUMVMLFSA-N	433.516	2.579	30	40	IFEB	
CCOc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1OCC(=O)OC	409346836	LNRVEEDYXRBYLX-UBKPWBPPSA-N	447.332	2.594	30	40	IFEB	
CC(C)N(C1=C(C(=O)c2ccccc2)N(CC(N)=O)S(=O)(=O)c2ccccc21)C(C)C	779496	QDGCKLFYRSRDJX-UHFFFAOYSA-N	441.553	2.847	30	40	IFEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	8974534	ZYXNUOOAIYOQDR-LSDAEQDQSA-N	442.868	2.607	30	40	IFEB	
C=CCS(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2cc(F)ccc2OC)C1	19561818	JLLLTIGGPIAYLJ-QGZVFWFLSA-N	432.517	2.608	30	40	IFEB	
CCCCOc1cccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	105358681	KRTPJMAFLUUXJI-SEEFQAEXSA-N	438.571	2.646	30	40	IFEB	
CCC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)c(C)c1	1889224920	HVKUOYRWBJRKCX-HKUYNNGSSA-N	439.541	2.510	30	40	IFEB	
N#CC1(NC(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CCCCC1	9633956	IBCJYNCCDODTBL-UHFFFAOYSA-N	444.491	2.944	30	40	IFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	19638147	HINJDGKTYIISTG-FOPRYUNUSA-N	443.496	2.967	30	40	IFEB	
C=CCN1CCN([C@@H](c2ccc(OC)cc2)c2nnnn2Cc2ccc(OC)cc2)CC1	22929524	CWPIDPSUKOEKLY-QHCPKHFHSA-N	434.544	2.632	30	40	IFEB	
COC(=O)CCSc1cccc(NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1	95440230	ZEDKNJQXIQEULI-UHFFFAOYSA-N	447.538	2.786	30	40	IFEB	
COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN([C@@H]3CCS(=O)(=O)C3)C4)C2=O)c1	95916635	LVBOBKDICYWNHH-YMBPQHFPSA-N	441.505	2.959	30	40	IFEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100975327	NKQFYLITNQGJAF-QKDOTCOFSA-N	435.502	2.863	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1	101312528	UFENVTWYFKIMOR-FGRRUMEVSA-N	430.551	2.848	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)NC1=S	408902089	FTFCQRLVUMPQEP-XBXARRHUSA-N	446.120	2.730	30	40	IFEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1OC	409213405	UHMVHEGUKHVNTE-JQFNYASXSA-N	432.498	2.592	30	40	IFEB	
N#Cc1c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)sc2c1CCCC2	3366612	LXVBQDONCJGVIU-UHFFFAOYSA-N	436.493	2.850	30	40	IFEB	
Cc1c(Cl)cccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	9293337	NNPQQVSEFMPGQF-ORQRPPJRSA-N	430.935	2.505	30	40	IFEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)CC1	9348059	WHVYPISLEKFSTG-HXUWFJFHSA-N	428.540	2.738	30	40	IFEB	
C=CCN1CCN(C(=O)CN2CCCC2=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O	72351414	NZRLKFVKLNSRNQ-QHCPKHFHSA-N	431.536	2.744	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCN(C)C)cc1	102745246	ZHOJHNIEVWNKJL-NHFXJNLRSA-N	428.460	2.826	30	40	IFEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1I	409135867	QWIJPBXPCBPYTB-KPKJPENVSA-N	445.234	2.977	30	40	IFEB	
CC(C)(C)c1csc(NC(=O)C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C#N	578995993	AGLGJOCNGNPARF-UHFFFAOYSA-N	442.516	2.979	30	40	IFEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O	3646368	ZAYVYPOSSSOHSY-KRWDZBQOSA-N	433.439	2.877	30	40	IFEB	
C=CCN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21	14943544	NCNIDYUNYSXZSI-LDQAXMLRSA-N	427.570	2.541	30	40	IFEB	
CC1=CC[C@]23O[C@@]2(C)CC[C@H]2[C@@H](CN4CCN(C(=O)c5ccccc5)CC4)C(=O)O[C@@H]2[C@@H]13	20111263	NSLRPAXRVGEKKC-QTIIRRMCSA-N	436.552	2.890	30	40	IFEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC	33936423	FWSHVILWFZJKJE-OACQNMCBSA-N	443.496	2.880	30	40	IFEB	
C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	40063209	RPFILEIGUYZNSL-MRXNPFEDSA-N	449.467	2.770	30	40	IFEB	
C=CCOc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OC	95951088	QCVJMCYLSNTKHC-FUNKKEAFSA-N	449.488	2.785	30	40	IFEB	
COC(=O)[C@@H](/C(=N\N)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc(Cl)cc2nc1O	104297321	LNYJQMPOOARILC-LBBJGNCOSA-N	441.875	2.816	30	40	IFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1	33834403	BUWLAXHFOIPNJY-MJWYBRSISA-N	443.496	2.585	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1	102883040	JJSFATASBRUFCQ-LFVOPCPISA-N	426.425	2.980	30	40	IFEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC	409140343	RKCDGQAFLZBNJN-KPKJPENVSA-N	426.244	2.591	30	40	IFEB	
N#C/C(=N\Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1	9141550	PLIVFUWCJBLDQU-OQKWZONESA-N	449.876	2.609	30	40	IFEB	
C[C@H](CNC(=O)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)c1ccccc1	67335318	SEYSCQWHGIRTND-ZMYBRWDISA-N	429.567	2.710	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC	101310970	ULZQMLXVJQUVCC-JETITXFFSA-N	446.550	2.548	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	101316093	AGDXGPKEPIOBSG-GWCPFFAYSA-N	448.751	2.618	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	9447087	KYCPVKOQYVEDRL-FLZAVSTQSA-N	440.468	2.948	30	40	IFEB	
Cc1cc(=O)c(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)nn1-c1ccccc1F	16172223	UOXLSLKVTBCOTR-OAQYLSRUSA-N	449.461	2.842	30	40	IFEB	
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	19015376	ROJVSEUBOFZFRV-JTHBVZDNSA-N	449.526	2.787	30	40	IFEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317601	HZZIDQLHJPOTLG-YTCPRFGJSA-N	446.550	2.513	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccc(F)cc1	102600190	UYQBRZKVAVGRDQ-MRJHHRETSA-N	440.471	2.675	30	40	IFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccco2)/C1=C(\O)c1ccc2c(c1)OCCO2	102649957	HITBEZUBSJIQAV-NHFXJNLRSA-N	435.436	2.759	30	40	IFEB	
CCC[C@@H]1O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	253527953	VOVIALXJUBGFJZ-LEMCBXQQSA-N	430.541	2.717	30	40	IFEB	
C[C@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N/NC(=N)N[N+](=O)[O-]	408975498	LDNUNWVUXILLBK-FOCYVMGBSA-N	446.512	2.992	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	9451668	ZAZHEUGFCJDCFA-NCCQTLTRSA-N	441.534	2.781	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9451994	IVDOLNLDQFVSJZ-RXUIDFICSA-N	444.578	2.925	30	40	IFEB	
COc1ccc(/C=N/n2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1	19949437	OIWSRXZGDIGSIQ-LGJNPRDNSA-N	431.496	2.909	30	40	IFEB	
COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1OC	20025735	CUSIGYVYUJRRSY-AQHIEDMUSA-N	438.513	2.895	30	40	IFEB	
Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3cccs3)n2CCC(N)=O)n1	22749971	IJZNLCJAWRYYJP-LLVKDONJSA-N	432.556	2.616	30	40	IFEB	
C#CCOc1ccc(/C=C2/C(=O)NN(c3cccc(Br)c3)C2=O)cc1OC	32099567	BEHFJFJCCYEFCN-YBEGLDIGSA-N	427.254	2.931	30	40	IFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br	105182522	MYSVMRLEHWWEFQ-ABJYPKMXSA-N	431.286	2.997	30	40	IFEB	
C=CCOc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1	216886019	NCQAJSGOCSFHHJ-UHFFFAOYSA-N	429.542	2.581	30	40	IFEB	
C=CCN(c1ccc(C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1)S(C)(=O)=O	218393386	FTXBERIFDALGDA-UHFFFAOYSA-N	426.498	2.927	30	40	IFEB	
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCCC3)ccc21	9135545	LDLOHFNKAUQRGC-QHCPKHFHSA-N	431.540	2.832	30	40	IFEB	
Cc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)c1	9161321	COEYXNKIDQCRGM-WQVDJDJCSA-N	438.512	2.744	30	40	IFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102711415	GPABCHINUIKWBU-MRJHHRETSA-N	440.496	2.822	30	40	IFEB	
COc1ccc(N2C(=O)N[C@@H](c3ccc(C#N)cc3)C(C(=O)N3CCOCC3)=C2C)cc1	14093519	ZDKFPEHJKQDZCT-QFIPXVFZSA-N	432.480	2.971	30	40	IFEB	
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	19015372	ROJVSEUBOFZFRV-GMAHTHKFSA-N	449.526	2.787	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	32504853	BEWFIYOCUZWTLU-AEZKDZDTSA-N	430.551	2.848	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1OC	102738683	VZWMBZYXQJUWFQ-NHFXJNLRSA-N	428.460	2.826	30	40	IFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102932291	JOKLXNJHZWPNNE-LFVOPCPISA-N	444.484	2.597	30	40	IFEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Br)cc2)n(C)c1=O	9519065	BGKYSHPMRRWUKF-LBPRGKRZSA-N	430.306	2.633	30	40	IFEB	
C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1C	10059514	RBASZMJXXJGRCV-HGBKYHTQSA-N	435.571	2.763	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	34092371	GKONDRLBMCUNPO-FOPRYUNUSA-N	441.480	2.982	30	40	IFEB	
CN1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCN(Cc2ccc(C#N)cc2)CC1	1772595270	IGZJIMLXIUEIGL-XMMPIXPASA-N	429.568	2.509	30	40	IFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1	8818030	XJKKCVJVMCEOED-HSZRJFAPSA-N	449.551	2.972	30	40	IFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)s1	8827044	MMNKUGOGZGDTQV-GOSISDBHSA-N	427.526	2.670	30	40	IFEB	
CC(C)OCCCn1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3ccccc3nc21	9222300	KFZYEDUPHAUUEG-LHLOQNFPSA-N	431.452	2.670	30	40	IFEB	
COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)cc1	96545065	HGYPTMYFKAPCEA-IJCFDHGGSA-N	441.465	2.792	30	40	IFEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@H]21	101313185	YJRGYDCAIDTYOB-IEFMBFDVSA-N	442.360	2.581	30	40	IFEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314630	VBQQNEUSINWYCT-SCQYRGFBSA-N	434.514	2.815	30	40	IFEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101317009	LEWICOHIROBBTQ-DSTFFJFNSA-N	438.571	2.668	30	40	IFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC(C)C)c2)c(C)n1	102742244	TUMQDJZSBLVRGP-JBCNATCCSA-N	438.528	2.864	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(OC)c2)cc1	9488756	BVVGGUUUZZZPCU-DQBSXFRDSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)c(OC)c1	13732506	CJWYFOXWKUQCFP-NRFANRHFSA-N	440.496	2.852	30	40	IFEB	
COCCN1C(=O)NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(=O)O)cc1	17028516	XCQAJUFCLAZKKA-INIZCTEOSA-N	445.431	2.929	30	40	IFEB	
COc1ccc(/C=N/n2n[n+](Cc3ccccc3)c(C(=O)NCc3ccccc3)c2O)cc1	33436098	DTBQYOSXMHQQEV-WPWMEQJKSA-O	442.499	2.745	30	40	IFEB	
COCCN1C(=O)/C(=C\Nc2c(C#N)c(C)c(C)n2C2CCCCC2)C(=O)NC1=S	105255344	WHPUJNXTXAEUJE-ATVHPVEESA-N	429.546	2.667	30	40	IFEB	
C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1	216863577	IGAHGMDEMGBBBU-UHFFFAOYSA-N	429.542	2.748	30	40	IFEB	
CN(C)c1nc(N)nc(-c2s/c(=N/C(=N/c3ccccc3)c3ccccc3)n(C)c2N)n1	226851238	QONYTMOHUDJULQ-RJCLZNACSA-N	445.556	2.848	30	40	IFEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1	408730417	QSPQXUMSLHYKRV-PRWBYUBPSA-N	449.488	2.741	30	40	IFEB	
CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC#N	9057112	HDZAXVFPSLGCEJ-WJDWOHSUSA-N	425.441	2.958	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9450180	FVJZCXGDZDTMSB-DQBSXFRDSA-N	428.535	2.733	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c(OC)c1	13736535	YCHFSZCHJWVPIT-FQEVSTJZSA-N	425.485	2.629	30	40	IFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2ccc(OC)cc2OC)c1	16261610	LXUICXKLBXRHLE-FQEVSTJZSA-N	428.510	2.593	30	40	IFEB	
CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	2318201	KSBWULHFWCEKLI-INIZCTEOSA-N	425.489	2.859	30	40	IFEB	
C=CCN1CCN([C@H](c2ccc(OC)c(OC)c2)c2nnnn2CCc2ccccc2)CC1	22929946	TZKYOVRCPPYFFK-XMMPIXPASA-N	448.571	2.826	30	40	IFEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	24749910	NATPCUBTJWKRBD-HNNXBMFYSA-N	430.382	2.955	30	40	IFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(CC(F)(F)F)[C@@H](C)C1CC1	39978723	INZNBIVWEFLQNO-ZDUSSCGKSA-N	427.423	2.529	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1	102667069	VGRCMWDUSCYTCW-LPDJZZSPSA-N	444.578	2.577	30	40	IFEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	408801989	XOMUDLJSGYVUFW-LFIBNONCSA-N	441.237	2.833	30	40	IFEB	
CCN(CC)CCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1	6143457	NYYQFVGWAKWPGE-UHFFFAOYSA-N	433.512	2.778	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1F	102743614	RMXCGHSOMLNOQZ-WOOAAIBNSA-N	446.500	2.650	30	40	IFEB	
CN(C)CCN1C[C@@H]2N(C(=O)c3cccc(C#N)c3)CC[C@@]2(c2ccccc2)CCC1=O	306125824	DDBJHNRJKUUGSL-JYFHCDHNSA-N	430.552	2.895	30	40	IFEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2cc(OC)ccc2OC)N2NN=NC2=N1	2486363	FRZKXYOLXMPCGO-LJQANCHMSA-N	435.440	2.920	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c1C	4038765	HISKNWJJBDLBMH-SFHVURJKSA-N	429.473	2.541	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3cccs3)CC2)n(C[C@H]2CCCO2)c1C	22792404	SOPRSXCUXAHFGN-LJQANCHMSA-N	441.601	2.973	30	40	IFEB	
CCN(CC(=O)Nc1cccc(OC)c1)C(=O)CCc1c(C)nc2c(C#N)cnn2c1C	25116180	OOJZUBWWRFNMHI-UHFFFAOYSA-N	434.500	2.646	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C	101316477	UYDSZLJNLVFBAW-DJKXOVBDSA-N	427.497	2.798	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317579	ZAZHEUGFCJDCFA-SJYAKKJOSA-N	441.534	2.781	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)c1C	9177769	DBMSADYVAVZKDM-IBGZPJMESA-N	443.475	2.697	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccccc2)n(C[C@H]2CCCO2)c1C	9729136	APDMYDZABOBNPI-QGZVFWFLSA-N	437.529	2.862	30	40	IFEB	
N#Cc1cccnc1N1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1	70922585	YVFINKSAZJNKEK-UHFFFAOYSA-N	441.376	2.972	30	40	IFEB	
CCOC(=O)c1[nH]c2cc3c(cc2c1/N=C(\O)CN1CCC2(CC1)OCCO2)OCO3	82056207	FXRJBCOOKCXEAF-UHFFFAOYSA-N	431.445	2.500	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCCN3C(=O)c4ccccc4C3=O)nnc12	3531910	CALVOWHFEJUSJX-UHFFFAOYSA-N	431.477	2.619	30	40	IFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(OC)c(Cl)c4)c(C)c(C)n23)n(C)c1=O	6177674	JNNGGOSEDFPTBW-UHFFFAOYSA-N	427.892	2.994	30	40	IFEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1	13507135	ACTFVSXNZBCZEO-QFIPXVFZSA-N	439.512	2.833	30	40	IFEB	
CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1	18031200	GIIVISTXAOVKCS-GMJSKMFWSA-N	426.425	2.929	30	40	IFEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc(Br)cc2)C1=O	100530599	SOHNMPDKOROAQA-XSFVSMFZSA-N	447.274	2.615	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)cc1	101314579	NGCHLIXWYRLESD-SJYAKKJOSA-N	448.541	2.987	30	40	IFEB	
C=CCN(Cc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(C)cc1	224479280	VUQPGPGEEOXLOF-UHFFFAOYSA-N	427.570	2.760	30	40	IFEB	
N#Cc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)O2	225823953	XILQDQWQZUSQOX-UHFFFAOYSA-N	440.477	2.518	30	40	IFEB	
CCOc1c(I)cc(/C=N\N2C(=O)CSC2=S)cc1OC	409330727	LQRNGWNJPYQFAG-UUASQNMZSA-N	436.296	2.893	30	40	IFEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(N)=O	409404254	OWQNVCMDQIFOBE-UHFFFAOYSA-N	428.448	2.818	30	40	IFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccs4)n(C[C@@H]4CCCO4)c3nc12	13786698	FYRXCXBNFSNEAT-MNIOXQSLSA-N	445.504	2.811	30	40	IFEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(C(=O)OC)cc1	20755217	XFUCMONLISOJFZ-DEDYPNTBSA-N	434.474	2.858	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CO/N=C/C(=O)Nc2ccc(C)cc2)cc1	3284925	RVOIYNFUASZBEY-HYARGMPZSA-N	446.529	2.605	30	40	IFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)c1	6239645	OOHFJHHITBNRDQ-FQEVSTJZSA-N	427.453	2.901	30	40	IFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	9669659	DEKZKZNXGQKCPL-UHFFFAOYSA-N	442.472	2.536	30	40	IFEB	
CCOC(=O)C1=C(COC(=O)[C@H](C)Oc2ccc(C#N)cc2)NC(=O)N[C@H]1c1ccccc1	9949340	YKNIZTHJAILBJW-BTYIYWSLSA-N	449.463	2.740	30	40	IFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2cccc(F)c2)cc1	11913822	CQEBZHOCTPGBKP-HKUYNNGSSA-N	429.469	2.900	30	40	IFEB	
CC(=O)N[C@H](Cc1cccc(F)c1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	13565734	QPFKYKIXMWEHAC-JOCHJYFZSA-N	437.519	2.542	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1	101314792	MHZPBXWDHRMOJO-PPFPCCQSSA-N	448.541	2.987	30	40	IFEB	
COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(C)=O)=C(C)N=3)cc1	408730236	PEUTWUOGFWQIGV-WVWKGNOCSA-N	434.517	2.841	30	40	IFEB	
Cc1c(N2C(=O)/C(=C/c3ccc(C#N)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C	3418846	XSURKXLFAPYRAW-UYRXBGFRSA-N	429.505	2.961	30	40	IFEB	
C[C@@H](C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)c2ccccc2C1=O	3479402	HHMBIZQOUUTJEM-LBPRGKRZSA-N	437.477	2.665	30	40	IFEB	
O=C(O)COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	8694763	KYJLRSBWJRTOGV-HZHRSRAPSA-N	439.520	2.762	30	40	IFEB	
C=CCc1cc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc(OC)c1OC	12986651	RWWBLVJELBTEQY-UHFFFAOYSA-N	441.503	2.968	30	40	IFEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(S(N)(=O)=O)cc1	13569246	VRQKLUSUPQSKPV-UHFFFAOYSA-N	446.941	2.828	30	40	IFEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C1=O	13656146	ZMQSPDHLQTTXEL-MOSHPQCFSA-N	449.463	2.880	30	40	IFEB	
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	19015370	ROJVSEUBOFZFRV-GGAORHGYSA-N	449.526	2.787	30	40	IFEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2)nnc1[C@H]1CCS(=O)(=O)C1	21999989	GIPZMXBSHPXIGJ-NEPJUHHUSA-N	442.513	2.764	30	40	IFEB	
Cc1ccc(N/N=C(/C#N)c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1	34781944	QIWXILBIUNVQML-ULJHMMPZSA-N	441.538	2.965	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1	225081134	UNXMLUHOEBANKE-GFCCVEGCSA-N	446.963	2.635	30	40	IFEB	
O=[N+]([O-])c1cc(/C=N/c2ccc(S(=O)(=O)N[C@H]3NC=CS3)cc2)c2c(c1)COCO2	8781284	XGTBYQCKNVLXEM-DZZWEGAPSA-N	448.482	2.581	30	40	IFEB	
CCc1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	23908256	CIEQVUOXGJTMCC-UHFFFAOYSA-N	425.514	2.708	30	40	IFEB	
CCCCCCCn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	97944180	PWJCXDFIMUVRMM-FYJGNVAPSA-N	427.465	2.748	30	40	IFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccccc1	13728041	RPUMTCXZWMFJHC-HXUWFJFHSA-N	435.480	2.662	30	40	IFEB	
CCOc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OCC#N	13914787	NTKOTCQAKSWSGB-XFFZJAGNSA-N	429.239	2.731	30	40	IFEB	
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nccs1	72191704	RDIDRWZYEWQFPA-UHFFFAOYSA-N	432.506	2.972	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)cc1	101311987	YFADRBXGIOOYPF-NJOYMBDGSA-N	430.551	2.848	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(C)C)cc1	13721433	ORKAGOLUDOZJAY-HXUWFJFHSA-N	428.460	2.983	30	40	IFEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	15894476	AXCCGBUXBXBQJQ-HJBZLIQNSA-N	438.477	2.645	30	40	IFEB	
O=C(COCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35307342	GUNPIUOEKCAKOO-UHFFFAOYSA-N	444.538	2.922	30	40	IFEB	
CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCCN1CCOCC1)C2	49171698	XXVAVZZWLVVVAP-GOTSBHOMSA-N	436.600	2.715	30	40	IFEB	biogenic,in-vitro
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2	95483298	IPEIATNXIVNDBJ-OAQYLSRUSA-N	446.463	2.718	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)s1	102494003	FMMYVDNKCJPEEE-WOOAAIBNSA-N	441.553	2.904	30	40	IFEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1	409349722	QMNTYYYXFCEECE-UHFFFAOYSA-N	448.351	2.988	30	40	IFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCNC(=O)c3ccncc3)c(=O)oc2c1	9485100	GRVCUHUHBIMWCM-UHFFFAOYSA-N	435.480	2.540	30	40	IFEB	
COCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O	9581116	VZGYPTRKBSRSKQ-UHFFFAOYSA-N	439.453	2.554	30	40	IFEB	
Cc1ccc(CNC(=O)c2nnc(CN3CCN(Cc4ccc(C#N)cc4)CC3)s2)cc1	23043019	GVFBKDMKPVOYEY-UHFFFAOYSA-N	446.580	2.966	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nccs1	35151427	FGUPXIHMIRTHCG-UHFFFAOYSA-N	432.506	2.721	30	40	IFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	138574409	OJEZSJGIAHDCQD-FOPRYUNUSA-N	441.480	2.982	30	40	IFEB	
CCOC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409358942	LRQWZKOKANXPLI-UHFFFAOYSA-N	431.832	2.588	30	40	IFEB	
CC1(C)O[C@@H]2C[C@H]3[C@H]4CCC5=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	1569985096	WSNWGUDQZFLDGP-DSMDQUICSA-N	448.487	2.511	30	40	IFEB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	19633683	MPJWAENIKSSUAQ-FQEVSTJZSA-N	441.484	2.763	30	40	IFEB	
C=CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1OC	26779361	HQBJPCRRVZPBPE-KGENOOAVSA-N	447.516	2.532	30	40	IFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1	409319531	HVRCJFKEZADMFA-UHFFFAOYSA-N	443.301	2.858	30	40	IFEB	
CCOC(=O)[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1OC	409360346	PDWFYJYRODLKER-LBPRGKRZSA-N	445.859	2.977	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1)c1ccc(F)cc1	20171754	KQQVMJXNBLSFTE-NRFANRHFSA-N	440.471	2.832	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c(O)c1	20309837	QDAORIXMCJGXMG-NRFANRHFSA-N	440.496	2.939	30	40	IFEB	
Fc1ccc(N2CCN(CC#CC#CCN3CCN(c4ccc(F)cc4)CC3)CC2)cc1	20366908	OELZRXVRPXMNFG-UHFFFAOYSA-N	434.534	2.916	30	40	IFEB	
O=C(O)c1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408740814	IFLHQGSVWYUDHX-IEEVUCOHSA-N	446.282	2.914	30	40	IFEB	
C=CCOC[C@@H](O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(C)cc1	3111429	UOZZNDFIQLMYQF-KRWDZBQOSA-N	436.486	2.671	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	6445619	UMQDVRLUAVRRHQ-MRXNPFEDSA-N	447.241	2.928	30	40	IFEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(=O)OC)cc1)C(C(=O)OC)=C(C)N2	8884072	BMTRXELWISAPCL-OAHLLOKOSA-N	427.482	2.839	30	40	IFEB	
C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1	9316894	ZCMYWYLBYFEIAN-UHFFFAOYSA-N	442.324	2.908	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c(OC)c1	102738843	BXVCGTUEBUZGBR-JBCNATCCSA-N	448.479	2.807	30	40	IFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccccc1	1901554	RSJCNIMVWSDWCC-MNJKBJKMSA-N	446.528	2.973	30	40	IFEB	
CCc1cccc(CC)c1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	9429555	LEWICOHIROBBTQ-VTNFTYBJSA-N	438.571	2.668	30	40	IFEB	
CCOC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccccc3)c2C#N)C1	9630043	XSMXBTVQBRIWIB-UHFFFAOYSA-N	433.511	2.547	30	40	IFEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2C[C@@H]2CCCO2)cc1	12680666	LPTDPMVLURAZSX-WCLIKLPVSA-N	439.475	2.749	30	40	IFEB	
C#CCCN1CCN(C(=O)c2cccn2-c2cccc(I)c2)CC1	64053083	HHMZELFQHXEFIU-UHFFFAOYSA-N	433.293	2.863	30	40	IFEB	
COc1cc(/C=C/C(=O)NCC#CCOc2ccc3c(c2)OCO3)cc(OC)c1OC	90610504	JQWYNBMCBYPVAD-RMKNXTFCSA-N	425.437	2.653	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)c1	101300127	SRXUFPVRMLGELQ-SBONIWPVSA-N	443.594	2.905	30	40	IFEB	
COC(=O)COc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)NC2=O)c1	9305918	ZEMFGQVZBBRLHW-GZTJUZNOSA-N	426.450	2.917	30	40	IFEB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cccc(C#N)c1	36240934	KDSSGWPUASZVKU-GTNSWQLSSA-N	443.308	2.636	30	40	IFEB	
O=C(NCCc1ccccc1)c1ccc(Cl)c(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)c1	67342113	YRJIDCOGLMPSQF-ZWKOTPCHSA-N	449.985	2.802	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1	225800652	OJRYEKJIGXJAOI-JTQLQIEISA-N	443.532	2.518	30	40	IFEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@@H](C)COC)CC1	4326819	MXMPJJPDNWXFMD-DOTOQJQBSA-N	440.500	2.595	30	40	IFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2Cc2cccnc2)cc1	102737511	GFYVTANFSDEABA-NHFXJNLRSA-N	446.463	2.830	30	40	IFEB	
NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2Cc1ccccc1	8296062	JFGCKJWZZIZXFI-ZJQYEIQWSA-N	431.945	2.541	30	40	IFEB	biogenic,in-vitro
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8437176	VBYTVTLAWZUIAW-QFIPXVFZSA-N	436.508	2.996	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1F	13726157	RNENADPGJJAQSR-LJQANCHMSA-N	446.500	2.806	30	40	IFEB	
N#CCCN(CCC#N)C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1	21228768	YEMNTWAYGSOLNS-UHFFFAOYSA-N	428.452	2.747	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)Cc2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@H]21	32504842	SRIUHTBYTXVSGZ-FGRRUMEVSA-N	430.551	2.848	30	40	IFEB	
CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C#N)CC2)cc1	36259640	SDZYBDQSISBFOL-UHFFFAOYSA-N	426.542	2.627	30	40	IFEB	
COC(=O)COc1cc(Br)c(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409094158	CKZQFGAFXNDBLZ-UFWORHAWSA-N	439.222	2.759	30	40	IFEB	
C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCc2ccccc2)[C@]12C(=O)Nc1ccccc12	2188601	LCRFAOAKADDADQ-VWLOTQADSA-N	446.459	2.824	30	40	IFEB	
N#Cc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1	3348688	TWEJMPVOEBISMX-UHFFFAOYSA-N	449.488	2.832	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1	9066942	QDYJSDZVYYHTEK-JBCNATCCSA-N	440.496	2.696	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1	17043509	XNIUUHWTDJCDGW-MMCXBBQTSA-N	448.541	2.674	30	40	IFEB	
N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@H]3C2=O)cc1	103544561	FQMOLCNZCLNJKB-FYYLOGMGSA-N	434.455	2.777	30	40	IFEB	
CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)[C@H](C(=O)c2ccccc2)c2nccn2C)cc1	103615025	HOPLHWLDWKBXIN-QGFLDLQWSA-N	437.521	2.919	30	40	IFEB	
C[C@H](O/N=C/c1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	15370325	PTGDTTZGCSIIPO-PZBNQXIHSA-N	435.933	2.612	30	40	IFEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	15894477	AXCCGBUXBXBQJQ-RKRZTECPSA-N	438.477	2.645	30	40	IFEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20027324	QMHNGYSSZLDZFN-QFIPXVFZSA-N	435.524	2.663	30	40	IFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1cccnc1	20310094	HNEHCBCHOZJXAT-KRWDZBQOSA-N	446.301	2.690	30	40	IFEB	
C=CC(C)(C)[C@@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	35270681	IDMNDTVGFAYTCQ-JZWJADFXSA-N	449.551	2.998	30	40	IFEB	biogenic,in-vitro
COc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)ccc1OCC(=O)NCCc1ccccc1	100310658	UTAGRKKJQWIQTA-QNGOZBTKSA-N	446.507	2.948	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	102931246	JWSFWLZVDYCBJI-NHFXJNLRSA-N	439.468	2.977	30	40	IFEB	
CC(=O)N1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)c2C#N)C1	9914907	ATOHQQPZIKCHIT-UHFFFAOYSA-N	449.529	2.856	30	40	IFEB	
C#CCOc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br	59139421	WOBWZEJALQPWAB-UHFFFAOYSA-N	427.707	2.713	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(CC)cc1)S(C)(=O)=O	220274587	SXBJNOGDDXFTSL-MRXNPFEDSA-N	429.542	2.958	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	3631506	FWSHVILWFZJKJE-CCMJGWDWSA-N	443.496	2.880	30	40	IFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	8817610	DMBDAPKBCVHERW-INIZCTEOSA-N	430.486	2.808	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9274441	FWGVVEPHQDENLZ-NHFXJNLRSA-N	442.537	2.901	30	40	IFEB	
CCOC(=O)C1=C(COc2ccc(C#N)cc2OC)NC(=O)N[C@H]1c1ccc(OC)cc1	14249396	RQORYPBJMXNNLY-NRFANRHFSA-N	437.452	2.826	30	40	IFEB	
CCOc1cc(/C=N/N=C(\N)c2nonc2N)cc(/N=N\c2cccc([N+](=O)[O-])c2)c1O	16688222	KABKEHALWKXJLJ-IIWZNULFSA-N	439.392	2.819	30	40	IFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1cc(OC)ccc1OC)C1=C(CC(C)(C)CC1=O)N2	44973982	DELAUKJCCYVECW-QGZVFWFLSA-N	425.485	2.774	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C	103881190	VKEPOTGEVMTGKG-JBCNATCCSA-N	440.496	2.701	30	40	IFEB	
CC1(C)Cc2c(sc(NC(=O)CN3C(=O)[C@@H]4CC=C(Cl)C[C@H]4C3=O)c2C#N)CO1	751981	JQPIOQYTTALCMG-VXGBXAGGSA-N	433.917	2.927	30	40	IFEB	
COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)cc1	36596952	OVDFVJHXBIYFMX-WZIKDTQPSA-N	441.505	2.959	30	40	IFEB	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2O)C[C@@H](C)O1	59523010	SUXQIUAVJPSNOQ-UCYOQAJXSA-N	434.474	2.544	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(N(C)C=O)cc3)nnc12	79111080	GTXMOSIAUODPFY-UHFFFAOYSA-N	433.493	2.798	30	40	IFEB	
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@]12C#N	100223853	NCLXADIGAJSLKZ-SMIHKQSGSA-N	441.491	2.602	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	104210292	NFXUQNFKGKWLBG-NHFXJNLRSA-N	428.460	2.826	30	40	IFEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC)C2=O)cc1OCC	409166323	DOPSLRIEAGBDHQ-UKTHLTGXSA-N	440.237	2.615	30	40	IFEB	
CS(=O)(=O)N(Cc1ccco1)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21	2716152	PBXHGCOYJAGSPY-MRXNPFEDSA-N	426.494	2.852	30	40	IFEB	
CC[C@]1(C)NC(=O)N(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)C1=O	3528364	CCPWULCYFYILIC-XMHVBLFMSA-N	425.441	2.977	30	40	IFEB	
C=CCOc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC	8856415	XHYYLLMFWGPQRY-ATTDUZETSA-N	425.553	2.648	30	40	IFEB	
CCOC(=O)Cn1ncc([C@H](C#N)c2ccc3ccccc3n2)c(Br)c1=O	26511265	HZEPVTORAJZLCK-ZDUSSCGKSA-N	427.258	2.773	30	40	IFEB	
N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4cc(-c5ccccc5)nn4)CO[C@H]23)c1	3842102	DZPWVBPBCAPNDP-UWHLTILDSA-N	432.509	2.511	30	40	IFEB	biogenic,in-vitro
CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C3=C2C(=O)OC3)cc1	71326889	BIOXZFYQKSAZBR-FQEVSTJZSA-N	434.477	2.796	30	40	IFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccc(OC)c(OC)c1	9236285	YVPZZKLEDHRVGG-MRJHHRETSA-N	439.512	2.862	30	40	IFEB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)COc3ccc(C#N)cc3)CC2)c1C	9283707	VTAYJTSCPKXMPX-UHFFFAOYSA-N	441.553	2.704	30	40	IFEB	
Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	20149629	QRKJIQPYWYMEOE-LJQANCHMSA-N	441.553	2.979	30	40	IFEB	
COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)COc1ccc(CC#N)cc1	59010156	WJYWBBHFSSAHOL-HXUWFJFHSA-N	438.480	2.838	30	40	IFEB	
CCN(C[C@@H](C)C#N)C(=O)CN1CCN([C@H](C#N)c2ccc(Br)cc2)CC1	95454671	GHTMAPMTXJSKCO-QFBILLFUSA-N	432.366	2.640	30	40	IFEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301899	BTQHSDWWVSSIBJ-FZVFMAQTSA-N	432.542	2.974	30	40	IFEB	
O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCCS/C1=N\c1ccccc1Cl	102380380	JRISINSPVUUTSV-ZZEZOPTASA-N	436.946	2.791	30	40	IFEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1	254797947	PZWJJSKOXSLOOY-PLOVASNDSA-N	435.498	2.653	30	40	IFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H]3CN4CCC3CC4)C[C@H]1C)C2=O	604404404	GLGROFBUNPJERR-KWDRZOKMSA-N	446.931	2.848	30	40	IFEB	biogenic
CC(C)N(C(=O)C[N+]12CC[N+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)(CC1)CC2)c1ccccc1	3295243	FHIIOPFEBJYGSW-MLBYEREBSA-N	442.648	2.593	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2OC)cc1	9242671	MNXZDIRDWDPQLT-HXUWFJFHSA-N	427.453	2.673	30	40	IFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(CN2CCCC2=O)cc1	14077335	FDCNXTHCRVXMMY-UHFFFAOYSA-N	440.525	2.532	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CCC4(C[C@]5(C)[C@@H]3CC[C@@]21C)OCCO4	15133882	CBVIEVGPVMSOTN-UVJZASBASA-N	448.556	2.767	30	40	IFEB	
C=CCn1cc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1	17180577	PGNZIGIBEDGSIO-UHFFFAOYSA-O	449.516	2.653	30	40	IFEB	
CCOC(=O)c1sc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1C	24768255	IFNGWZAVLDRAAR-NRFANRHFSA-N	440.481	2.511	30	40	IFEB	
N#Cc1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)cc1	409300861	AQFZOUPSWZUSNV-SFTDATJTSA-N	440.411	2.883	30	40	IFEB	
O=C(C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(Cl)cc1	8741885	VZCOJHFFADMSMJ-CQSZACIVSA-N	427.873	2.613	30	40	IFEB	
N#Cc1cc2c(N)ncnc2nc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	20366498	WCBZOHAERYVXSL-UHFFFAOYSA-N	434.813	2.872	30	40	IFEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O	98086453	VNBPFUWDCRPYCP-BOPFTXTBSA-N	436.420	2.620	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OC)cc2Br)C(=O)NC1=S	408903485	YMZMTOZJUOSUKS-YRNVUSSQSA-N	425.304	2.669	30	40	IFEB	
N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2cccs2)c(=O)n1-c1ccccc1	9185465	OHYAUWYOPQOYPE-KKYBAHIESA-N	443.553	2.780	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1	13593596	ZILQAZFWJAACNF-ZPTLURPKSA-N	430.551	2.649	30	40	IFEB	
COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(C#N)cc3)NC(=S)N[C@]2(O)C(F)(F)F)cc1	35023270	VABPXYAAUKEZDI-FRQCXROJSA-N	435.427	2.836	30	40	IFEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	101478473	UELKQDQTMCRGHS-GHNGSUTGSA-N	443.843	2.806	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c1C	4038774	HISKNWJJBDLBMH-GOSISDBHSA-N	429.473	2.541	30	40	IFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	9350904	ZQRHIXBPOWXKEI-JBCNATCCSA-N	438.480	2.537	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	9579618	VVHHSVSKVALIOY-ARAAEYRJSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3)cc2)cc1	12748520	QPAPFAAWSUTIAH-UHFFFAOYSA-N	431.514	2.964	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1F	13692672	ABJISVFJBGWDLX-HXUWFJFHSA-N	444.459	2.728	30	40	IFEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20057339	LCOUHUVYONTCAD-HXUWFJFHSA-N	426.469	2.589	30	40	IFEB	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1C#N	27527785	LHSYQCFNPGDLHW-UHFFFAOYSA-N	436.380	2.701	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	102719495	DTGNHJPUJWDDIT-LFVOPCPISA-N	427.453	2.781	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc2c(c1)OCO2	8845124	GJPCTCSOFDTHJE-HXUWFJFHSA-N	432.436	2.675	30	40	IFEB	
COCc1c(Br)c(C)n(CC(=O)Nc2ccc(NC(C)=O)cc2)c(=O)c1C#N	9235092	QSPJLJPLSJLVBE-UHFFFAOYSA-N	447.289	2.534	30	40	IFEB	
CCc1cccc(CC)c1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	9429553	LEWICOHIROBBTQ-ZEVGMECHSA-N	438.571	2.668	30	40	IFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)[C@H]1COc2ccccc2O1	13136542	UJUBLRFJLPKXOI-LJQANCHMSA-N	429.498	2.716	30	40	IFEB	
CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCC2)c2ccccc21	100260664	ZSKKHPXDJHRDOC-QOCHGBHMSA-N	443.485	2.562	30	40	IFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)cc1Br	100545036	MYSVMRLEHWWEFQ-IEDPGHNDSA-N	431.286	2.997	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102706911	ZPWFFTNWXZGIJK-HOGKFDNTSA-N	436.508	2.758	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1	102886226	XJMRRHAASRMPRE-JBCNATCCSA-N	438.480	2.592	30	40	IFEB	
O=C(C[C@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1cccc([N+](=O)[O-])c1	2646650	PAUNPCOZQMFYCZ-MRXNPFEDSA-N	428.426	2.614	30	40	IFEB	
CCOC(=O)c1sc(NC(=O)CCNC(=O)c2ccccc2C(=O)O)c(C#N)c1C	8734409	OSEIURGCPKUVBS-UHFFFAOYSA-N	429.454	2.562	30	40	IFEB	
CCN1CCC[C@@H]1CN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N	9050724	WIHOJEFUBISFOZ-OAHLLOKOSA-N	428.558	2.824	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cccc(OC)c2)cc1	9424819	HDIDUBIKWYITRQ-OAQYLSRUSA-N	441.480	2.681	30	40	IFEB	
C=CCN1C[C@@H](C(=O)N2CCC([C@@H]3C[C@H](C(F)(F)F)n4nc(C)cc4N3)CC2)CC1=O	12181479	UYPYSSAUCIJMRE-YESZJQIVSA-N	439.482	2.752	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)c(OC)c1	13692161	XDAJOQOYXFMNMD-OAQYLSRUSA-N	448.479	2.964	30	40	IFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)cc1	13730104	MZQXTGCTYQUPBG-HXUWFJFHSA-N	446.463	2.987	30	40	IFEB	
C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)/C=C1/N(C)c2ccccc2C1(C)C	27555744	XKBUZAVAKKYRSS-IKMPRTQCSA-N	425.554	2.966	30	40	IFEB	
COc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1	210560377	HOSQHDWRIZOUHI-XKZIYDEJSA-N	426.498	2.989	30	40	IFEB	
COc1cc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)cc(OC)c1OC	20624440	XANKOWIKDOOSNF-ODLFYWEKSA-N	440.496	2.782	30	40	IFEB	
CCOC(=O)/C(C(=O)c1ccccc1)=C(N)/N=C(\N)Nc1nc(C)c2ccc(C)cc2n1	100130424	ONKOOASRAIBBHK-CZIZESTLSA-N	432.484	2.590	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300718	XMEWTNZMACLBMM-OAVRJRIGSA-N	434.514	2.678	30	40	IFEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317599	HZZIDQLHJPOTLG-NJOYMBDGSA-N	446.550	2.513	30	40	IFEB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(CC#N)cc3)c2)CC1	216876907	CSRMFHLONIUIIN-UHFFFAOYSA-N	432.933	2.594	30	40	IFEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(Br)cc2)cc1	408721333	OZTOLMWKXBCGTJ-JMIUGGIZSA-N	439.277	2.813	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1	6196049	COIRAZHAZULBNA-FOPRYUNUSA-N	443.496	2.967	30	40	IFEB	
COc1cc(Br)c(CC(=O)OCC(=O)NC2(C#N)CCCC2)cc1OC	13016702	SZFYKWMSOXVOPN-UHFFFAOYSA-N	425.279	2.505	30	40	IFEB	
COCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c2cccc(C#N)c2)C=C1C	30880504	VXRODCJUVOZNFW-ONTIZHBOSA-N	447.601	2.844	30	40	IFEB	biogenic,in-vitro
CCCCCCCCCCSC[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	59364643	DEXMFKROHRYHOD-FLVLSHQESA-N	425.595	2.736	30	40	IFEB	
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C	9060448	XFBCEXPSMIPRPC-UHFFFAOYSA-N	430.871	2.510	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)=O)cc2)cc1	9409466	PUFSSVYCILJFJH-ZSBAHVMLSA-N	444.534	2.813	30	40	IFEB	
C=CCOc1ccc(C(=O)N(CCCC)c2c(N)n(CCCC)c(=O)[nH]c2=O)cc1OC	9767881	WIDIJLRLJPOUOA-UHFFFAOYSA-N	444.532	2.939	30	40	IFEB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCN(C)C)o3)cc2)C1	12421276	WEQRADRAUDHIGR-MRXNPFEDSA-N	431.562	2.997	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1)c1ccc(Cl)cc1	20227534	WCPYYARCZZDZAC-IBGZPJMESA-N	427.888	2.646	30	40	IFEB	
CCOC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)sc(C)c1C	24831367	GKPOHWPSKVOMCO-UHFFFAOYSA-N	435.527	2.673	30	40	IFEB	
N#Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1	2662971	HRRUYCNUZVTEPE-UHFFFAOYSA-N	426.498	2.827	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	13554779	YMKSPBJHXBDBJS-ZSBAHVMLSA-N	430.551	2.535	30	40	IFEB	
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Cl)cc2)CC1	36265317	ZNSMTHMAVVFDIR-DEDYPNTBSA-N	437.909	2.630	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	102661806	DUWFQSTVTKEJQD-RRQHQGNBSA-N	446.525	2.872	30	40	IFEB	
CN(C)CCN1C[C@H]2N(C(=O)c3cccc(C#N)c3)CC[C@@]2(c2ccccc2)CCC1=O	306125826	DDBJHNRJKUUGSL-ZEQKJWHPSA-N	430.552	2.895	30	40	IFEB	
CCOc1ccc(-n2c(N)c(S(=O)(=O)c3ccccc3)c3nc(C#N)c(C#N)nc32)cc1	1907181	FCVDCIDAGPISGC-UHFFFAOYSA-N	444.476	2.978	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9448339	DUWFQSTVTKEJQD-NCCQTLTRSA-N	446.525	2.872	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2OC)cc1	9487077	ZYNJOSQETDSJRM-AEPNEWLMSA-N	446.550	2.548	30	40	IFEB	
CCOC(=O)COc1ccccc1/C=C1\SC(NC(=O)CC)=C(C(=O)OCC)C1=O	409088808	HDJGZGZBZUEFDI-PTNGSMBKSA-N	433.482	2.586	30	40	IFEB	
Cc1cc(Nc2nc(C(=O)NC3CCOCC3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585294145	OTHSZWULFJDIHB-HNNXBMFYSA-N	441.561	2.597	30	40	IFEB	
Cc1ccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccccc4C#N)n3n2)cc1	9568967	BYQVKUHHYRXARG-UHFFFAOYSA-N	430.493	2.935	30	40	IFEB	
COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1CCCN1CCOCC1	20100525	RVKUNPHQTUWRGT-FQEVSTJZSA-N	426.469	2.589	30	40	IFEB	
CCOC(=O)NC(=O)/C(=C/N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(C)=O	20405571	LNLOXTXPLIPLQX-JLHYYAGUSA-N	448.829	2.621	30	40	IFEB	
COc1cc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c2c1OCO2	85409500	SFMMCUKAPIKZBY-OAHLLOKOSA-N	434.408	2.855	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1	96458302	WGHIYLJRVSAVDE-ABOIIOPRSA-N	435.354	2.774	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)cc2)cc1	96458304	UXQYHGFROMJCGB-ZPTLURPKSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	102433547	GXDOVMPTOGCAGX-MRJHHRETSA-N	440.471	2.588	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	102661809	DUWFQSTVTKEJQD-YMYHBSLRSA-N	446.525	2.872	30	40	IFEB	
CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/Nc1ccc(C(=O)O)cc1)OCO2	9500251	QCPFFYRINUYKMS-FSJBWODESA-N	427.457	2.979	30	40	IFEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O	9963383	JQAZMJTVXIFJRI-XMMPIXPASA-N	435.480	2.814	30	40	IFEB	
N#Cc1cccc(C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1	12896544	BDUDHFISFZMESC-UHFFFAOYSA-N	432.402	2.853	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	15894506	MXRYBCAFOQBVRU-JSYKFMEYSA-N	434.514	2.895	30	40	IFEB	
CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(C)c2ccccc21	100175496	AJUIZILUVVHONF-QOCHGBHMSA-N	445.501	2.808	30	40	IFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1CCN1CCOCC1	102498650	NOFGONQWBKSGAW-MOBKVPTQSA-N	436.508	2.758	30	40	IFEB	
O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)cc1	409250754	SAPFTNHOPQDHDP-UYRXBGFRSA-N	441.484	2.955	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(COc3ccc4nc(C5CC5)cn4n3)CC2)cc1	1888930304	RQCCKQOZKDEADT-UHFFFAOYSA-N	437.525	2.958	30	40	IFEB	
C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	9641607	NYWQQSJLVUCOPT-HNNXBMFYSA-N	435.575	2.758	30	40	IFEB	
CCOC(=O)c1cc(CC)sc1NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	12800307	UPFNSZUIHJIMMG-UHFFFAOYSA-N	435.527	2.618	30	40	IFEB	
C=CCOc1ccccc1C1C(C(=O)OCCOC)=C(C)NC(C)=C1C(=O)OCCOC	24116508	BDBWNYZGIAXADF-UHFFFAOYSA-N	445.512	2.865	30	40	IFEB	
CCOc1ccccc1NC(=O)/C(=N/NC(C)(C)C)[C@@H]1C(=O)Nc2ccccc2[S@@]1=O	104297150	FQCVZGNUANHBPR-PCJWABTASA-N	442.541	2.896	30	40	IFEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(OC)cc2OC)N2NN=NC2=N1	2503058	ISWJBRDCCPUMNM-IBGZPJMESA-N	435.440	2.920	30	40	IFEB	
O=[N+]([O-])c1ccc(CSc2nnc3n(/N=C/c4ccc([N+](=O)[O-])cc4O)cnn23)cc1	3092647	YMFOKUAXLMGRMW-QGMBQPNBSA-N	440.401	2.622	30	40	IFEB	
CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2nn(CC)c(=O)c3ccccc23)cc1	8806542	IHAKJHWBMGCDTH-UHFFFAOYSA-N	448.479	2.919	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC	9130588	IUSFZFOBVFULRE-ARAAEYRJSA-N	446.550	2.615	30	40	IFEB	
CCCCOc1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9419978	KRTPJMAFLUUXJI-XONKTAOPSA-N	438.571	2.646	30	40	IFEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2cccnc2)CCO1	19015999	PCJKKQFXRTYPKC-AREMUKBSSA-N	442.519	2.900	30	40	IFEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2F)C[C@H](C)O1	59522950	DOGGXGPSLFBNJJ-UOXGDLRUSA-N	436.465	2.978	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222591570	BVYGFVGDQULMMK-UHFFFAOYSA-N	445.541	2.796	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2C)n(C)c1=O	4112679	AUWBQRVCHJJJLY-WYMPLXKRSA-N	440.548	2.717	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1	101312535	UFENVTWYFKIMOR-VAIHUBBGSA-N	430.551	2.848	30	40	IFEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Oc2ccc([N+](=O)[O-])cn2)c1	409404500	DIGJQUDURDXWET-MFRYECHYSA-N	447.451	2.989	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c1C	8905066	YTDFTSCHDVKJNS-FQEVSTJZSA-N	439.512	2.948	30	40	IFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1	11913768	VLQVCYPWTCDADF-HNAYVOBHSA-N	429.469	2.900	30	40	IFEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCCCN3CCOCC3)c(=O)oc2c1	13629751	PHWCDVOHYSWBND-UHFFFAOYSA-N	428.529	2.827	30	40	IFEB	
Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)n1	34889505	ZDSQYSLASFMBTJ-UHFFFAOYSA-N	443.554	2.772	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	102676551	TZDPRWVTSHKPBH-QNVBTPIISA-N	438.571	2.886	30	40	IFEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1	408730418	QSPQXUMSLHYKRV-SRKIZSPNSA-N	449.488	2.741	30	40	IFEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8438652	KBSLQWDAPGUWCK-NRFANRHFSA-N	439.512	2.646	30	40	IFEB	
COc1ccc(C(=O)NCCc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1	9615003	MJSCBXJOMDZFNO-UHFFFAOYSA-N	435.509	2.643	30	40	IFEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2cc(OC)ccc2OC)[C@@H](C#N)C(=O)N3)cc1	19973916	PNJADVVKBMSADT-SJLPKXTDSA-N	447.451	2.763	30	40	IFEB	
O=S(=O)(/N=C(\O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(F)cc1	40129696	IAZWUJDVZLGOGN-CYBMUJFWSA-N	444.481	2.711	30	40	IFEB	
Brc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)o1	408728220	WYHWECQPGUXNDG-XDHOZWIPSA-N	436.314	2.500	30	40	IFEB	
CCC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@H]32)c(C)c1	1889224923	HVKUOYRWBJRKCX-PKOBYXMFSA-N	439.541	2.510	30	40	IFEB	
CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)OC1=CC(=O)C(C(C)=O)=C(O)[C@]12C	1570489	GTSJQHYVHHHWAN-JOCHJYFZSA-N	428.393	2.566	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1OC	8817053	WWWDBCUXHGFVRS-GOSISDBHSA-N	445.541	2.917	30	40	IFEB	
COc1ccc([C@@H]2CC(=NO)C[C@H](c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1	12420583	CZSBFAKQNQVHNY-KDURUIRLSA-N	437.452	2.548	30	40	IFEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN(C)C)c1	20309927	JBKVIWNGTOHPHG-NRFANRHFSA-N	440.496	2.939	30	40	IFEB	
C=CCn1c(Cc2csc(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)n2)n[nH]c1=S	23041947	MXSUISXEEQLBTI-CQSZACIVSA-N	427.511	2.894	30	40	IFEB	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)N1CCOCC1	32579549	SYXVNZLIRDZZGR-UHFFFAOYSA-N	432.546	2.701	30	40	IFEB	
CCOCCCn1/c(=N\C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	101151161	WCLLWTSZKZFMOG-SLMZUGIISA-N	441.491	2.997	30	40	IFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccccc2)cc1	102369048	CHDRNYYZSZEUHM-ZHHPLPSFSA-N	449.551	2.801	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c1C	102877882	RMWFFUJFTTUDLS-WENBPLFZSA-N	443.475	2.541	30	40	IFEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1	103298596	HLCRNBQUKCEXKO-WHTJBBQOSA-N	426.498	2.564	30	40	IFEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1	408729689	IBKNATYQIQWDDT-PRWBYUBPSA-N	449.488	2.741	30	40	IFEB	
C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OCC	408916695	GGMSHRNTEWGEOA-YRNVUSSQSA-N	425.304	2.669	30	40	IFEB	
CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c1	11310408	DCQFDZRJRFPLPV-UHFFFAOYSA-N	438.864	2.986	30	40	IFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1	11913770	VLQVCYPWTCDADF-KXBFYZLASA-N	429.469	2.900	30	40	IFEB	
CCCCc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	12276991	LKOQVKSXEYLCFN-VCASGEJDSA-N	438.571	2.886	30	40	IFEB	
CC(=O)N[C@@H](Cc1ccccc1C)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	13565761	YKTXPVOJIUSFCJ-QHCPKHFHSA-N	433.556	2.711	30	40	IFEB	
O=S(=O)(c1cccc(-c2csc(N/N=C/c3cccc(O)c3)n2)c1)N1CCOCC1	16956391	AWRIRZBKZPIFNI-FYJGNVAPSA-N	444.538	2.983	30	40	IFEB	
COc1ccc(N/C(N)=N\c2nc(O)cc(CSc3nnnn3-c3ccccc3)n2)cc1	20477851	OXAMYWCPYNQJFV-UHFFFAOYSA-N	449.500	2.517	30	40	IFEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CN2CCN(C/C=C/c3ccccc3)CC2)C1=O	22918522	XPILUDVUUODZRD-AAHGLTIQSA-N	429.524	2.614	30	40	IFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)C1CC1	84521244	KIDRSQIOMUDHDO-PTTFWAKNSA-N	433.324	2.600	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1Cl	102536826	SPHMQZWMUGXYCZ-WOOAAIBNSA-N	446.887	2.696	30	40	IFEB	
Cc1cc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)Oc4ccccc4C3=O)cc2)no1	102814963	ILYQJCRTQCTSOG-WJDWOHSUSA-N	425.422	2.882	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1	225519208	RKRLFMGYYBYZSX-SFHVURJKSA-N	441.553	2.950	30	40	IFEB	
Cc1ccc(N(CCC#N)C(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	13030261	POVIDGRPJHQZDZ-UHFFFAOYSA-N	440.569	2.557	30	40	IFEB	
C=CCN1C(=O)[C@@H](CC(=O)NCC)S/C1=N\c1ccc(I)cc1	13942617	QQSUBXZIKUKPEK-KMJMQOOCSA-N	443.310	2.935	30	40	IFEB	
COCCn1/c(=N\C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102918921	HDAZMQDLHLJEHC-OOAXWGSJSA-N	447.882	2.870	30	40	IFEB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C#N)C1	11726319	UZYYRPMFRHTIRL-UHFFFAOYSA-N	432.571	2.889	30	40	IFEB	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)NC1=S	16214886	COEHMCVMRWQZRN-WQRHYEAKSA-N	433.489	2.959	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	34092365	GKONDRLBMCUNPO-ZQBYOIRZSA-N	441.480	2.982	30	40	IFEB	
C=CCN1CCN([C@H](c2ccc(OC)cc2OC)c2nnnn2CCc2ccccc2)CC1	35310846	JRPUJRODGPZSQR-XMMPIXPASA-N	448.571	2.826	30	40	IFEB	
CC(C)(C)P(=NC(=S)N/N=C1/CCCC(=O)C1)(N1CCOCC1)N1CCOCC1	95351689	QOFAHVXNKJVXCZ-SILNSSARSA-N	443.554	2.854	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	17746605	RMTIAZBHHSEAFY-JVMOKEISSA-N	429.469	2.577	30	40	IFEB	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@@H]12	31166115	AAHSTEUFCXJGIV-NHOOAETJSA-N	436.501	2.895	30	40	IFEB	biogenic,in-vitro
COC(=O)C(=O)[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	103013778	OOJRIZLLJVNKSY-CYBMUJFWSA-N	433.766	2.760	30	40	IFEB	
C=CCN(c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1)S(C)(=O)=O	113936399	KMYDYLIRYNMLDG-UHFFFAOYSA-N	428.558	2.643	30	40	IFEB	
C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@@H]4[C@@]5(C)C(=C1O[C@H]5C=C1C(=CC(=O)OC1(C)C)[C@@]41CO1)[C@H]23	1772591834	RGQOTIXSCBSMSR-KHHPZUSFSA-N	426.465	2.560	30	40	IFEB	
CC(C)c1nc(C#N)c(C#N)nc1-c1ccc2c(c1)OCCOCCOCCOCCO2	8441983	ZIAKAHPQEDFNRW-UHFFFAOYSA-N	438.484	2.831	30	40	IFEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)n1	9254076	IENPNDVKZMUTNI-OAHLLOKOSA-N	428.466	2.995	30	40	IFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1	12913124	DUSRVASYJIKDNZ-IBGZPJMESA-N	428.510	2.899	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)C1CC1	15894451	KIDRSQIOMUDHDO-WWTZIWLLSA-N	433.324	2.600	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	85539585	QFKZLOCDASUUKS-STWLBSENSA-N	444.534	2.650	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1	102935088	DAUHZCHEWLDPLX-JBCNATCCSA-N	440.471	2.588	30	40	IFEB	
Cc1ccc(-c2csc(C3=C(N)N(NC(=O)c4ccccc4[N+](=O)[O-])CC3=O)n2)cc1	3200136	JVODMAPFCANNFH-UHFFFAOYSA-N	435.465	2.884	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9452916	ABCOIBKXAHBHQV-ZSBAHVMLSA-N	430.551	2.929	30	40	IFEB	
Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)c1C#N	12698267	APLGWXMHKDQMGC-JOCHJYFZSA-N	430.424	2.928	30	40	IFEB	
COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@H](C(=O)Nc3ccc(C(=O)O)cc3)S2)cc1	13424203	XWSXQOGLUSDLNB-FQIOEHTJSA-N	440.481	2.734	30	40	IFEB	
CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)CC)c2ccccc2S1(=O)=O	21173524	DGKJEJGFFZHSNX-UHFFFAOYSA-N	443.477	2.759	30	40	IFEB	
C=CCN1C(=O)c2ccc(C(=O)N[C@H](c3cccc(OC)c3)c3nccn3C)cc2C1=O	24019470	ARMJANFPAFOXOI-HXUWFJFHSA-N	430.464	2.730	30	40	IFEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314634	VBQQNEUSINWYCT-UGJKGHESSA-N	434.514	2.815	30	40	IFEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)COc1ccc(Br)cc1	28304150	SUULMVBEXXYJKY-UHFFFAOYSA-N	434.202	2.790	30	40	IFEB	
N#Cc1cccc(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)c1	38487384	REEIJJVDHSMVNN-UHFFFAOYSA-N	443.854	2.974	30	40	IFEB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(C)=O)=C(C)N=3)cc1	1505839898	PEUTWUOGFWQIGV-WLJFKGHSSA-N	434.517	2.841	30	40	IFEB	
CC1=CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCN(C(=O)c4ccccc4)CC2)[C@@H]13	20111264	NSLRPAXRVGEKKC-VEPUTGGDSA-N	436.552	2.890	30	40	IFEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	34092369	GKONDRLBMCUNPO-GCKAQTDUSA-N	441.480	2.982	30	40	IFEB	
C/C=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118921238	RHHFNCUIJAEFFE-NGOIBEICSA-N	428.525	2.685	30	40	IFEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@H]2S(=O)(=O)C[C@@H]3[N+](=O)[O-])cc1	221836018	PZWJJSKOXSLOOY-ZDWTUXFCSA-N	435.498	2.653	30	40	IFEB	
CN1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)c2ccccc21	409226212	PUUVFLAXTPZGMT-TURZUDJPSA-N	428.500	2.820	30	40	IFEB	
COC(=O)[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409401794	CELAUUYQFURMJK-ZMPPFODHSA-N	447.285	2.530	30	40	IFEB	
COCCn1/c(=N/C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21	8617895	ZFGQTVXBIBBEFZ-NHFJDJAPSA-N	447.882	2.870	30	40	IFEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1cccnc1	9090322	NHGQSKVCRNOEEE-QUPMIFSKSA-N	432.443	2.705	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2ccc(Br)s2)CC1	12780801	SHWPFJYIIFELLN-UHFFFAOYSA-N	426.361	2.889	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@H]2c2ccc(OC)c(OC)c2)cc1	102484709	FKWPYAYRJPBDOU-NHFXJNLRSA-N	427.453	2.517	30	40	IFEB	
COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1	1728174	CRGZVZQOSILHGM-HKUYNNGSSA-N	433.482	2.653	30	40	IFEB	
CCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1cc(OC)cc(OC)c1)C1=C(CCCC1=O)N2	6939933	PGUOWGASSMUYNG-GOSISDBHSA-N	425.485	2.918	30	40	IFEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCOC	8915659	RHRUEPJDNMFPBO-RUZDIDTESA-N	430.460	2.980	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	9007536	RGJWPGLVHQIROW-MOBKVPTQSA-N	436.508	2.758	30	40	IFEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1	9033132	SPBIBRXNKOQCQB-LJQANCHMSA-O	427.477	2.913	30	40	IFEB	biogenic
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1	12993726	MXRRBVDKRFKFFP-FQEVSTJZSA-N	440.521	2.737	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1	13556942	IGPVIQBUMPLRSZ-RXUIDFICSA-N	443.594	2.905	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	15894478	CPSQKZLQTHUIII-DQBSXFRDSA-N	444.534	2.570	30	40	IFEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2cc(OC)ccc2OC)[C@H](C#N)C(=O)N3)cc1	19973917	PNJADVVKBMSADT-WMZOPIPTSA-N	447.451	2.763	30	40	IFEB	
Cc1cccc(Cn2c(N/N=C/c3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1	96306656	DOSSVZMVJWGBME-WYMPLXKRSA-N	436.903	2.890	30	40	IFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100975335	JIXIBVQPBVIOIK-MBOBHEEDSA-N	447.538	2.733	30	40	IFEB	
CCN1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(CC)CC)c2ccccc21	9403035	RUGQEDDQIDDIMR-ZBJSNUHESA-N	445.501	2.808	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9581025	OOQYQIVIKPXZKE-IBSNTXEOSA-N	446.550	2.548	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)n(C2CCCC2)c1C	12483275	DMPJLIUTLZVQKM-INIZCTEOSA-N	429.550	2.988	30	40	IFEB	
COc1ccc(Cn2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCC3)cc1	13128235	UBBRRIMLQYEKHW-UHFFFAOYSA-N	426.527	2.883	30	40	IFEB	
C[C@H](CCc1ccccc1)NC(=O)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1	20354727	AGMBRVYXCZSWBT-XPGWFJOJSA-N	443.594	2.927	30	40	IFEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1O	36026122	XMLLWWAAAKFNRA-KGENOOAVSA-N	426.481	2.912	30	40	IFEB	
CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCCSCc1ccccc1C#N	39978262	SPULYJMXDMXXOV-HXUWFJFHSA-N	431.583	2.911	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C\c3ccc(F)cc3)n2Cc2ccccc2Cl)n(C)c1=O	65098351	VJUNVWXYQWFWCK-MYKKPKGFSA-N	440.866	2.721	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314336	VCPBGZRPZCENNF-PPFPCCQSSA-N	448.541	2.674	30	40	IFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OC(C)=O	409344055	JDDGQFGJHHKQRQ-UHFFFAOYSA-N	432.230	2.681	30	40	IFEB	
O=C(COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1	409402086	CWODRKASFWWPPM-YKTUVVHCSA-N	433.439	2.984	30	40	IFEB	
CCC[C@@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1569975905	UEXJIOHTZFZGOQ-USGMDDEVSA-N	432.557	2.941	30	40	IFEB	
CCCn1c(-c2ccc(OCC#N)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	9661754	RDVQRCCUISZMTF-UHFFFAOYSA-N	445.479	2.923	30	40	IFEB	
COc1ccccc1CN1/C(=N/C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	13554409	SRLOFPPBSPUJFM-IBSNTXEOSA-N	430.551	2.535	30	40	IFEB	
CCOc1ccccc1NC(=O)/C(=N\NC(C)(C)C)[C@@H]1C(=O)Nc2ccccc2[S@@]1=O	17216082	FQCVZGNUANHBPR-SJMZUPBFSA-N	442.541	2.896	30	40	IFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	20393497	GEZMHMVAUDNGHJ-XMMPIXPASA-N	437.496	2.639	30	40	IFEB	
CCOc1cc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1C#N	30840493	CZDOPTHGZSNHFF-CLFYSBASSA-N	434.408	2.991	30	40	IFEB	
Cn1c(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)nc2cccnc21	1889229706	HUSCZAHGUZMGNG-UHFFFAOYSA-N	444.583	2.779	30	40	IFEB	
C=CCNC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12	2361689	YLAMUAYKNGXFLB-LGJNPRDNSA-N	430.468	2.982	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(C)C)c1	13684442	ZHUSMFDDGYQBJM-HXUWFJFHSA-N	428.460	2.983	30	40	IFEB	
C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408568909	VEBBCLCKVOSRRS-UCIDMZFESA-N	433.464	2.762	30	40	IFEB	
Cc1nc(N2CCN(CC(=O)N(C)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	9306080	SCLMUZWFCHNMEM-UHFFFAOYSA-N	433.556	2.898	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@H](C)O[C@@H](C)C2)SC1=S	9462502	WHFGTVPBHZZVAA-RSKNLIDKSA-N	444.582	2.566	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c(OC)c1	13690940	IXFAAUQDNJYZFS-HXUWFJFHSA-N	428.460	2.983	30	40	IFEB	
CCN(C/C(O)=N/c1cc(C)c(Cl)cc1OC)C/C(O)=N/[C@H]1CCS(=O)(=O)C1	82062641	NNQKPVMXDIRMPV-ZDUSSCGKSA-N	431.942	2.711	30	40	IFEB	
COC(=O)C[C@@H](c1cccc(O)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804392	GVVSVYQWVZEKFI-AMRJIULGSA-N	425.437	2.542	30	40	IFEB	
CSCC[C@H](C(=O)Nc1nc2ccc(C#N)cc2[nH]1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O	1543403524	ARKNEZQOTJXMBF-GRDNDAEWSA-N	425.514	2.670	30	40	IFEB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O	3369092	IKOMTMAXWUBCKT-IBGZPJMESA-N	427.258	2.726	30	40	IFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c1	8951784	RROGGRTVFBLYJR-NRFANRHFSA-N	440.496	2.979	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1	9066951	QDYJSDZVYYHTEK-MRJHHRETSA-N	440.496	2.696	30	40	IFEB	
N#Cc1c(N)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C#N)c1C1CC1	13577373	UYJBGZXZLJJPMU-UHFFFAOYSA-N	436.516	2.865	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCCc2c[nH]c3ccccc23)CC1	15425864	DLNFSPLHDYQCNB-UHFFFAOYSA-N	436.537	2.799	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	15894563	FSNVEWXSIOZVMV-DUEIXVORSA-N	444.578	2.794	30	40	IFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1	33936455	ADPJUNZCXPRHHI-ZINOCKGTSA-N	431.485	2.781	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Cl)cc3)n2CCc2ccccc2)n(C)c1=O	96306641	PHHBLFJILIVAHA-ZVHZXABRSA-N	436.903	2.776	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc12	3273627	XBNZEZNQBXFHGL-UHFFFAOYSA-N	449.492	2.732	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC	9580491	ULZQMLXVJQUVCC-ARAAEYRJSA-N	446.550	2.548	30	40	IFEB	
C[C@@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12870671	XWMYRDORFMJNLB-SFHVURJKSA-N	426.542	2.595	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3cccs3)CC2)n(C[C@@H]2CCCO2)c1C	22792396	SOPRSXCUXAHFGN-IBGZPJMESA-N	441.601	2.973	30	40	IFEB	
COc1ccc(OC)c(-c2cc(C(=O)NCC#CCN3CCc4ccccc4C3)n(C)n2)c1	90590648	HUTMVVMMGCWSEH-UHFFFAOYSA-N	444.535	2.896	30	40	IFEB	
CC(C)Nc1nc(N2CCCC2)nc2c1CN(S(=O)(=O)c1ccc(C#N)cc1)CC2	96254262	ZOGOULZVEHBNSU-UHFFFAOYSA-N	426.546	2.516	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1	101300328	HMUDZNXMYCOGQN-QNWGQDPCSA-N	434.514	2.678	30	40	IFEB	
Cc1ccc(C(=O)O)cc1N=C1S/C(=C\c2ccc(OCC(N)=O)cc2)C(=O)N1C	408961512	COJXZEUUGAGZBN-DSNGPOKLSA-N	425.466	2.791	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cc(OC)c(OC)c(OC)c2)nc1	20987000	ZWCIWLZRPPXBJH-HYARGMPZSA-N	436.534	2.974	30	40	IFEB	
COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c2ccccc12	59514395	NXRYGBCNGDKQQT-LFVJCYFKSA-N	433.516	2.916	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1	101314125	XNIUUHWTDJCDGW-YMYHBSLRSA-N	448.541	2.674	30	40	IFEB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1OC	260737206	KINQMDLJMCIJQV-INIZCTEOSA-N	429.498	2.615	30	40	IFEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n32)cc1	8424335	JQCFQCJNEPGOPV-XOYGFPHKSA-N	447.560	2.899	30	40	IFEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	9139131	BDTGEQHEHCXMBY-FYJGNVAPSA-N	443.485	2.851	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(F)c2)cc1	9487902	SVDXQRDUGHOGQM-XCJAOTHZSA-N	434.514	2.678	30	40	IFEB	
O=S(=O)(c1cccs1)N1CCN(C/C(O)=N/c2nnc(-c3ccccc3)s2)CC1	13347301	YSMVJWDKTRCCDV-UHFFFAOYSA-N	449.583	2.861	30	40	IFEB	
C=CCN(C(=O)CCc1c(C)nc2c(C(N)=O)cnn2c1C)c1nc2c(s1)CCCC2	36394453	POSRHXWAUKUQIQ-UHFFFAOYSA-N	438.557	2.932	30	40	IFEB	
COCCn1/c(=N\C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101119887	ZVHAXBUFWXFSKH-MEFGMAGPSA-N	427.464	2.525	30	40	IFEB	
CCOC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409402770	GBNUNHSBQFUPDY-DSIZOQBWSA-N	447.285	2.532	30	40	IFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)o1	4041225	FLNKZJMMNKJFSV-YDJIHCHBSA-N	426.469	2.733	30	40	IFEB	
CCN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)CC1	12421098	MEQKQRPVYOYEEE-UHFFFAOYSA-N	429.546	2.530	30	40	IFEB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCN(C)C)o3)cc2)C1	12421277	WEQRADRAUDHIGR-INIZCTEOSA-N	431.562	2.997	30	40	IFEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccncc1	15906134	VZGGYKSWPHTILF-QUPMIFSKSA-N	432.443	2.705	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)c1C	102530886	MHDQWSHNQYHBHI-ZMESVYRVSA-N	443.500	2.693	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9488044	NTLHBBKKVOGTTP-FWRKBDRZSA-N	434.514	2.678	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(C)C)cc1	13721430	ORKAGOLUDOZJAY-FQEVSTJZSA-N	428.460	2.983	30	40	IFEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1	15952778	JHKUIAYEGGBCEF-YJBOKZPZSA-N	447.896	2.811	30	40	IFEB	
C/C(O)=N\c1cccc(NC(=O)C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1	20745800	VHBOZAUIEJBJJE-UHFFFAOYSA-N	433.468	2.699	30	40	IFEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCC(N)=O	408965583	WBSKGJJIHOFNHF-WOJGMQOQSA-N	427.482	2.850	30	40	IFEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nccs1	409327778	MTPLSVKXKZWVQG-UHFFFAOYSA-N	428.543	2.890	30	40	IFEB	
CCN1CCN(CC#CCOC2CCN(c3ncc(C(F)(F)F)cc3F)CC2)CC1	1889114134	VYTYDFSORPNZDI-UHFFFAOYSA-N	428.474	2.866	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c(C)c1	102500460	DVOGWZRODILKCG-YDJIHCHBSA-N	442.537	2.819	30	40	IFEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(F)cc1	409401968	COXBJJQPXKAKKQ-WWLNLUSPSA-N	433.439	2.984	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1	9134913	PEOLIDOGFGUGFO-NCUQJHPUSA-N	448.541	2.788	30	40	IFEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12C(=O)N(C)c1ccccc12	9926780	RUEFHJCUDIVAIA-RZFZLAGVSA-N	434.448	2.658	30	40	IFEB	
C=CCc1c(OCC(=O)Nc2ccc(C(=O)OC)cc2)ccc2nc3n(c(=O)c12)CCC3	20760985	BSOXQPZNKJMMBM-UHFFFAOYSA-N	433.464	2.875	30	40	IFEB	biogenic
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1	102369182	MJSJPYRTPCCCCJ-MRJHHRETSA-N	440.496	2.821	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c(C)c1	102881588	XPBYIHRWVYQWPJ-MOBKVPTQSA-N	436.508	2.758	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1	6195986	COIRAZHAZULBNA-OACQNMCBSA-N	443.496	2.967	30	40	IFEB	
COc1cc(/C=N/N=C2\NC(=O)C(C)(C)S2)ccc1OS(=O)(=O)c1ccccc1	8387081	SUBBEMCCPBLYRF-UDWIEESQSA-N	433.511	2.794	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2Cc2ccccc2Cl)n(C)c1=O	9190677	CBVODOWHWRZXAD-UFFVCSGVSA-N	428.905	2.643	30	40	IFEB	
CC(=O)NC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1/C=C1/C(=O)Oc2ccccc2C1=O	17222470	ZZOIDNCOXBGNNJ-NMYAVHRMSA-N	435.823	2.701	30	40	IFEB	
C/C(C/C(C)=N/NS(=O)(=O)c1ccc(C)cc1)=N/NS(=O)(=O)c1ccc(C)cc1	17783027	CQGQHFJZJRDEGY-ARHRGINZSA-N	436.559	2.702	30	40	IFEB	
N#Cc1c(NC(=O)CCN2CCN(C(=O)[C@@H]3CCCO3)CC2)sc2c1CCCCC2	23821804	QCQACLCQSITINL-SFHVURJKSA-N	430.574	2.540	30	40	IFEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21	101313184	YJRGYDCAIDTYOB-YMGJWICHSA-N	442.360	2.581	30	40	IFEB	
Cc1ccc(-n2c(=O)/c(=C/c3ccc(Cl)cc3)s/c2=C(\C#N)C(=O)N2CCCC2)cc1	102963545	KRBFLOUBDMLPPH-MYQHPHAUSA-N	449.963	2.986	30	40	IFEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)OC(C)C	409340759	AVFWXAFCYMZUDI-UHFFFAOYSA-N	445.859	2.977	30	40	IFEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409402809	GDVNCUASJJDDIP-NPACWLSJSA-N	426.469	2.557	30	40	IFEB	
CCc1nc(CNC(=O)c2csc(Nc3cccc([C@H]4CCCN4CC#N)n3)n2)no1	585295009	XXGSMUUVIVNZEU-OAHLLOKOSA-N	438.517	2.818	30	40	IFEB	
N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)C5CCCCC5)CO[C@H]34)n2)c1	8299952	QIIGRIKCAYWKIL-FNAHDJPLSA-N	433.512	2.658	30	40	IFEB	biogenic,in-vitro
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	8826924	ZPZIAOXTNLWMNN-JOCHJYFZSA-N	446.507	2.553	30	40	IFEB	
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1	8871165	QULNJCVSEDSANK-FQEVSTJZSA-N	439.516	2.949	30	40	IFEB	
CCOc1ccc(-n2c(=O)[nH]c(O)c(C(=O)/C=C/c3cc(OC)ccc3OC)c2=O)cc1	13540780	AAOSMDQXWOKVBX-VZUCSPMQSA-N	438.436	2.543	30	40	IFEB	
COc1cc(/C=C2/SC(=S)N(/C=C3/C(=O)C=C(C)OC3=O)C2=O)cc(OC)c1OC	31853137	OTFUGQJRYJEDLQ-DMVONSDUSA-N	447.490	2.827	30	40	IFEB	
COc1ccccc1NC(=O)C1=C(C)Nc2c(C(N)=O)cnn2[C@@H]1c1ccc(C#N)cc1	72332725	PAAVQSXSCYVROT-HXUWFJFHSA-N	428.452	2.790	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1OC	9271342	NWGAWUJYSCEKGS-QGZVFWFLSA-N	445.541	2.917	30	40	IFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	13775417	VTOMGUYEXUYXAU-GFCAVMEOSA-N	446.528	2.973	30	40	IFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24192932	VRTWTGYCHGDTDW-AREMUKBSSA-N	445.519	2.903	30	40	IFEB	
C=CCn1cnnc1SCC1=C(C(=O)OC)[C@@H](c2ccccc2)NC(=O)N1C1CC1	25460470	CVIJWOBDMUOBCT-GOSISDBHSA-N	425.514	2.912	30	40	IFEB	
CC1(C)Cc2c(sc(NC(=O)CN3C(=O)[C@H]4CC=C(Cl)C[C@@H]4C3=O)c2C#N)CO1	100574912	JQPIOQYTTALCMG-RYUDHWBXSA-N	433.917	2.927	30	40	IFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c(C)n1	102748344	FUQRZOAQEHDGDM-YDJIHCHBSA-N	435.459	2.941	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1	103880775	RNRLSBKZCQPTKQ-NHFXJNLRSA-N	427.453	2.781	30	40	IFEB	
Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N/N3C(=O)CSC3=S)cc2)cc1	409216776	LLDYPJMWJZNBQT-UFFVCSGVSA-N	427.507	2.985	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)cc1	1888976925	OPFLCFJJEDLQJY-UHFFFAOYSA-N	426.473	2.508	30	40	IFEB	
CCO[C@H]1O[C@@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	4531080	VJNPFHBGYKJSRT-NSOKGPEJSA-N	425.547	2.718	30	40	IFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc2c(c1)OCO2	4789121	KZWIGPYSXCKUMT-LIUKBUMOSA-N	441.480	2.980	30	40	IFEB	
C=CCOc1ccc(/C=C/C(=O)Nc2cc(S(N)(=O)=O)ccc2N(C)C)cc1OC	12588727	QXJUEPJAVLOSHO-YRNVUSSQSA-N	431.514	2.625	30	40	IFEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CNC(=O)c2ccc(C)cc2)nc1C	24969102	MVZLIQPABFUGBS-UHFFFAOYSA-N	428.543	2.862	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	102611449	TZDPRWVTSHKPBH-AUSANRGPSA-N	438.571	2.886	30	40	IFEB	
COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1C(=O)O	409040044	FJDGEMMZUFQWFO-UHFFFAOYSA-N	425.437	2.891	30	40	IFEB	
Clc1cnc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)nc1	1888929022	MLBCYFPLKVPHLU-UHFFFAOYSA-N	425.964	2.941	30	40	IFEB	
CCN(C/C(O)=N/c1sc2c(c1C#N)CCCC2)C/C(O)=N/[C@@H]1CCS(=O)(=O)C1	82055809	ZQWLSBMQJMASTM-CYBMUJFWSA-N	438.575	2.552	30	40	IFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)c(C)n1	102743351	WTGMTJDHBUNOGP-YDJIHCHBSA-N	435.459	2.941	30	40	IFEB	
COC(=O)C[C@H](c1ccc(O)cc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604404890	ILZSIIXNBDTFOB-MCRQTXEHSA-N	425.437	2.542	30	40	IFEB	biogenic
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccncc1)c1ccc(Cl)cc1	9409694	QCFOVWZVEYEZFG-WBVHZDCISA-N	432.885	2.500	30	40	IFEB	
O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1	14247039	YLLBLTPGXHJXLR-UHFFFAOYSA-N	448.932	2.569	30	40	IFEB	
COc1ccc(/C=N/n2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1CN1CCOCC1	20443545	GFJJIDOHGXHZNO-RPPGKUMJSA-N	435.459	2.740	30	40	IFEB	
C=CCN(C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1nc2c(s1)CCCC2	21335437	VFNKXJLUUHCPKR-QHCPKHFHSA-N	436.537	2.934	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318788	ABCOIBKXAHBHQV-QZDOXPCSSA-N	430.551	2.929	30	40	IFEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC	102653073	YTSOEPRJNHAFCH-YBTPXPDKSA-N	432.523	2.619	30	40	IFEB	
COc1cccc(CN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	102681575	NWMLDMIGNOHKCC-RRQHQGNBSA-N	448.541	2.674	30	40	IFEB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)c1	260753528	ZKBYPTMMJUENKN-INIZCTEOSA-N	429.498	2.615	30	40	IFEB	
COC(=O)[C@H](C)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409406115	JMONXXOHVLMNFS-UKTVDESPSA-N	447.285	2.530	30	40	IFEB	
CCOc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1OC	2150566	TYJQBGXHPHQYTJ-GRMYTIJRSA-N	432.480	2.705	30	40	IFEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1	43753770	PZWJJSKOXSLOOY-IGGJEDBVSA-N	435.498	2.653	30	40	IFEB	
C/C(O)=N\c1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	58163243	ZHWVDZHTLVURQF-KRWDZBQOSA-N	444.557	2.936	30	40	IFEB	
N#CC[Sn](I)(c1ccccc1)c1ccccc1	195775834	RKKBFSGVVYAHPM-UHFFFAOYSA-M	439.872	2.705	30	40	IFEB	
Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	1888982136	DFBDWHVLFFDPRZ-UHFFFAOYSA-N	440.500	2.817	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1	9409485	ZILQAZFWJAACNF-DBWZVEGISA-N	430.551	2.649	30	40	IFEB	
COc1ccccc1NC(=O)CN1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1	9409781	DPGRVGDKTPBSOT-UHFFFAOYSA-N	449.555	2.882	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	18055697	RMTIAZBHHSEAFY-BAXPTACRSA-N	429.469	2.577	30	40	IFEB	
Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4ccc(C#N)cc4)CC3)nn2)cc1C	49406367	PDCWBSNGYIXVND-UHFFFAOYSA-N	428.496	2.790	30	40	IFEB	
Oc1cc(O)c(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Br	408733928	RXGLKMFOQQURKE-JAIQZWGSSA-N	448.325	2.692	30	40	IFEB	
CCC(=O)Oc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1	780034	QYMXNQNLFCBGKZ-SFHVURJKSA-N	443.459	2.564	30	40	IFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1	9007819	QTFHUOXFEWJEJW-SFHVURJKSA-N	445.541	2.917	30	40	IFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2cccc(F)c2)cc1	11913820	CQEBZHOCTPGBKP-PKOBYXMFSA-N	429.469	2.900	30	40	IFEB	
N#Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1	16842462	BIOPAGTWLGIHDA-UHFFFAOYSA-N	431.524	2.556	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32508419	MAAYRFWESPTCEN-QSDHIIRHSA-N	430.551	2.848	30	40	IFEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)cc1	96306594	XEXJWQNBGINDPC-AFUMVMLFSA-N	446.511	2.635	30	40	IFEB	
COc1ccccc1C(=O)Oc1ccccc1/C=N/n1c(=O)c(C(C)(C)C)nn2cnnc12	1100621	UTQCJERTRIOCCF-DHRITJCHSA-N	446.467	2.694	30	40	IFEB	
O=C1CCCC2=C1[C@H](c1ccccc1)n1c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c1=O)=N2	8433061	PPDJWJDBXCCVRO-YMFQVDJJSA-N	431.473	2.877	30	40	IFEB	
COc1ccc(CCNC(=O)C[C@H]2S/C(=N\CCc3ccccc3)NC2=O)cc1OC	9509769	KPCKNAMUXGDGQT-HXUWFJFHSA-N	441.553	2.583	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1	102886228	XJMRRHAASRMPRE-MRJHHRETSA-N	438.480	2.592	30	40	IFEB	
CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21	226661646	QCCRIMXUURVUJL-OCKHLSSNSA-N	431.492	2.900	30	40	IFEB	
O=C(Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])c1ccccc1	409406821	CZEPLJJWBQZZGW-STEAMIEHSA-N	431.404	2.955	30	40	IFEB	
COc1ccc2nc(C)cc(C(=O)[C@H](C#N)c3nc(N)nc(=Nc4ccccc4)[nH]3)c2c1	538768515	LAVBQGMWDPWDQV-SFHVURJKSA-N	425.452	2.975	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9187035	SBLVDECGMACIPU-ZSBAHVMLSA-N	430.551	2.535	30	40	IFEB	
COCCn1/c(=N/C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9209999	BJEXDQNLYMRSLD-XAYXJRQQSA-N	441.491	2.834	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	13482770	AVWUQCUEXPVDKZ-OYYNGEPBSA-N	431.460	2.628	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	15894492	MNYIMFIXJMNPHN-GSMFSZRYSA-N	430.551	2.929	30	40	IFEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(O)c2)cc1OC	18198946	RROBNKWMBHUTSR-LHSJRXKWSA-N	433.468	2.999	30	40	IFEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1	24929056	BXQGVPSDFVUMJC-MRXNPFEDSA-N	436.468	2.559	30	40	IFEB	
C#CCOc1c(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc(Br)cc1OC	409335139	XRHKZFPYLOALEM-SDQBBNPISA-N	442.312	2.756	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(F)cc2)cc1	13127481	VKPFZNOZNKUKLT-FQEVSTJZSA-N	429.444	2.812	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	13482985	VQYOKPAOCCSANK-OYYNGEPBSA-N	431.460	2.628	30	40	IFEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	13554473	NWFKIRPBGAVVHL-MMCXBBQTSA-N	448.541	2.544	30	40	IFEB	
C=CCN1CCN(C(=O)c2nc[nH]n2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19015262	ILJWMXQSUDAJDU-IBGZPJMESA-N	433.487	2.940	30	40	IFEB	
O=C1COc2ccc(Cl)cc2N1C/C(O)=N/CCN1CCN(c2ccccc2)CC1	23194143	VMCPNUJSSFVHDR-UHFFFAOYSA-N	428.920	2.844	30	40	IFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c(C)cc(C)cc21	100893279	PMIUEKQORBTXIE-DQRAZIAOSA-N	427.551	2.944	30	40	IFEB	
CCOCCCn1/c(=N\C(=O)c2ccccc2)c(C#N)cc2c(=O)n3ccccc3nc21	101132662	MKFLYIUQKGXPSL-MEFGMAGPSA-N	427.464	2.689	30	40	IFEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	118917735	TZFZVQNBXVBQDC-GPSQPDJPSA-N	436.520	2.643	30	40	IFEB	
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(Br)c1OC	226662929	KAOBUIFRFVRRHR-ZPBDGXNYSA-N	431.286	2.853	30	40	IFEB	
O=C(COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccccc1F	409404278	KHBDVGYVKSQMPC-WWLNLUSPSA-N	433.439	2.984	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c1C	9240467	VOHDIEKXAIWLGG-KRWDZBQOSA-N	431.514	2.620	30	40	IFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)cc1	12551650	QOULNQHQJPKDJC-FOKLQQMPSA-N	438.875	2.580	30	40	IFEB	
Cc1ccc(C(=O)/C=C(\O)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C	101355076	BPOXWWVYJUVECI-STZFKDTASA-N	444.509	2.588	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc(Cl)cc1	102527815	KHFACHTVVJFUEG-NHFXJNLRSA-N	441.915	2.879	30	40	IFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c(C)n1	102748343	FUQRZOAQEHDGDM-NHFXJNLRSA-N	435.459	2.941	30	40	IFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S1	409091659	RFECUQWDDLUAAK-GDNBJRDFSA-N	449.481	2.506	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC)c(OC)c2)C(=O)NC1=S	9260185	OXAWGLGJZMSAHG-YRNVUSSQSA-N	425.304	2.669	30	40	IFEB	
CCCCOc1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9419977	KRTPJMAFLUUXJI-PASYPCJHSA-N	438.571	2.646	30	40	IFEB	
O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2cccs2)c1)N1CCOCC1	9443796	VKENCIOOKBRDIJ-WOJGMQOQSA-N	444.991	2.743	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	96458307	XLKXDLYTSMYPJR-DQBSXFRDSA-N	444.534	2.570	30	40	IFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccccn1	102713090	DMSUAMDLGJWTBB-MRJHHRETSA-N	439.512	2.862	30	40	IFEB	
O=C1C(=O)N(CCO)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1	102929431	LHSQAEPYOGJIOF-UYTDBDHRSA-N	447.241	2.771	30	40	IFEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225040793	ZPINYGJFZUUGBY-UHFFFAOYSA-N	436.442	2.780	30	40	IFEB	
C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc(CC)cc2c1=O	3396076	PKLHRLXSXUKYMP-UHFFFAOYSA-N	432.527	2.918	30	40	IFEB	
COc1cccc(/C=C2/Oc3cc(OCC(=O)N4CCOCC4)ccc3C2=O)c1OC	11866338	ZELNXOHMUYERFJ-UDWIEESQSA-N	425.437	2.558	30	40	IFEB	
Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)c1C#N	12698263	APLGWXMHKDQMGC-QFIPXVFZSA-N	430.424	2.928	30	40	IFEB	
N#CCC(=O)Nc1ccc(C(=O)OCCCOC(=O)c2ccc(NC(=O)CC#N)cc2)cc1	18032196	DGLFPUNIERERQW-UHFFFAOYSA-N	448.435	2.795	30	40	IFEB	
S=C(NCCN1CCOCC1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1	21487011	QMGXXTWYYRRMTL-KOEQRZSOSA-N	434.569	2.670	30	40	IFEB	
C=CCNC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CC2=NCCc3cc(OC)c(OC)cc32)C1	49590412	WMHXANRBDMMPAK-RDJZCZTQSA-N	429.517	2.748	30	40	IFEB	biogenic,in-vitro
CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1OC	409360343	PDWFYJYRODLKER-GFCCVEGCSA-N	445.859	2.977	30	40	IFEB	
Cc1cc(C)c[n+](C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)c1	2349775	ZXXPMGKOKDTHSK-UHFFFAOYSA-O	425.511	2.879	30	40	IFEB	
CCCOc1ccc(/C=N/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(O)c1	9509169	GFEZJVFCUQAHFG-PXLXIMEGSA-N	434.514	2.961	30	40	IFEB	
CNC(=O)[C@@H]1CN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c2ccccc2O1	12534164	LRCCXULRMICVSD-NRFANRHFSA-N	447.495	2.570	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(C)C)c1	13684440	ZHUSMFDDGYQBJM-FQEVSTJZSA-N	428.460	2.983	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	102676550	TZDPRWVTSHKPBH-MJJLBULHSA-N	438.571	2.886	30	40	IFEB	
Cc1nc(Nc2nc(C(=O)N3CC(F)(F)C3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585295080	ZFDIUDPPIGJCAV-ZDUSSCGKSA-N	433.488	2.779	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)s1	9223353	OVHHYWSLXDVLMZ-GFCCVEGCSA-N	428.536	2.747	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1	9370471	OLOWPCQQIOWHFM-QFIPXVFZSA-N	436.508	2.996	30	40	IFEB	
O=S(=O)(c1ccc(N2CCOCC2)c(/N=C/c2ccc(Cl)cc2)c1)N1CCOCC1	9491091	UKWQWQJTACTLDV-XQNSMLJCSA-N	449.960	2.948	30	40	IFEB	
N#CCCN(CCC#N)C(=O)COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2	21328816	LHZKQRXTWYCWQR-UHFFFAOYSA-N	440.481	2.895	30	40	IFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(Cl)ccc21	100875225	ZIGXXBGXTXTXJA-VZCXRCSSSA-N	433.942	2.981	30	40	IFEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1	222958475	IBXSNKMBZGKMJU-KRWDZBQOSA-N	426.513	2.974	30	40	IFEB	
C=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)[C@H](Cc2cccc(-c3cccc(F)c3)c2)C1=O	72351419	XLYVBBQMWIDMBM-JOCHJYFZSA-N	446.482	2.658	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1OC	102502509	MYXRYWBKABGANU-GHNGSUTGSA-N	445.541	2.760	30	40	IFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	102535061	DTKNDUUPJMDWEK-QOJBNDRUSA-N	449.467	2.534	30	40	IFEB	
COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	524731468	ZGLNIUIZMGVKCX-HJHGFDQJSA-N	439.464	2.845	30	40	IFEB	biogenic
COc1ccc(OC)c([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1	9007820	QTFHUOXFEWJEJW-GOSISDBHSA-N	445.541	2.917	30	40	IFEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)c(OC)c1	9451839	INHRLDFYRNEESJ-LFKKDODXSA-N	440.587	2.737	30	40	IFEB	
Cc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	12180930	BUFISGHYZHKMEO-YTLYVFJMSA-N	431.495	2.818	30	40	IFEB	
COc1ccc(CN2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCCCC4)c(C#N)c32)cc1	25247661	OWWVGOHSYAOXOB-UHFFFAOYSA-N	443.511	2.754	30	40	IFEB	
C=C(C)CN(CC)C(=O)C1CCN(C(=O)[C@H](C(=O)c2ccccc2)n2ccccc2=O)CC1	199426815	IITHFUJLJHLWBT-QHCPKHFHSA-N	449.551	2.936	30	40	IFEB	
CS(=O)(=O)N(Cc1ccco1)C[C@H](O)CON=C1c2ccccc2-c2ccccc21	2716150	PBXHGCOYJAGSPY-INIZCTEOSA-N	426.494	2.852	30	40	IFEB	
CCOc1ccccc1[C@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3CCOC)c1ccccc1C2=O	3646350	IFUJKXHHOYFXTF-SFHVURJKSA-N	445.475	2.747	30	40	IFEB	
Cc1c(Cl)cccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	9293336	NNPQQVSEFMPGQF-SGOHWPKCSA-N	430.935	2.505	30	40	IFEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)c(C)c2cc1Cl	13623889	ABYJUAIGMRQJGZ-CYBMUJFWSA-N	437.901	2.679	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1F	13693088	PRSFIDYOVKGMQR-HXUWFJFHSA-N	428.460	2.983	30	40	IFEB	
N#Cc1ccc(CN2CCCN(C(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)CC2)cc1	29985932	CNBJDUNQFNOCJQ-XMMPIXPASA-N	430.552	2.684	30	40	IFEB	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)C12CC3CC(CC(C3)C1)C2	39569726	QQCAYQXPZJKAKH-YMXMSLLWSA-N	430.526	2.554	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2OC)cc1	101306817	ZYNJOSQETDSJRM-VAIHUBBGSA-N	446.550	2.548	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	102711871	DBVXCUSQQOMQBN-SBONIWPVSA-N	428.579	2.959	30	40	IFEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@H]1C2	217385303	OPYGUEHXILVUGD-UWAUNPPYSA-N	438.568	2.794	30	40	IFEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1Cl	409214102	VXYLODIDBNFGSS-ZROIWOOFSA-N	443.308	2.804	30	40	IFEB	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NCc1cccc(NC(=O)c2ccco2)c1	1674444586	QAYZSVBRZBPPCF-MRXNPFEDSA-N	445.483	2.614	30	40	IFEB	
C[C@H](C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)c2ccccc2C1=O	3479404	HHMBIZQOUUTJEM-GFCCVEGCSA-N	437.477	2.665	30	40	IFEB	
CCc1nc(N2CCN(CC(=O)NCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	9410711	YKPJDKQKVXWSFB-UHFFFAOYSA-N	447.583	2.805	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	9451447	MXRYBCAFOQBVRU-WEOMKZMOSA-N	434.514	2.895	30	40	IFEB	
CC(=O)NC1=N/C(=C/c2ccc(Cl)cc2)C(=O)N1/C=C1/C(=O)Oc2ccccc2C1=O	17222473	ZZOIDNCOXBGNNJ-XAXODXSJSA-N	435.823	2.701	30	40	IFEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2)c1	24828289	LGHJGSIAMFFECS-UHFFFAOYSA-N	445.475	2.676	30	40	IFEB	
COCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	31942808	HKZYORSGDKKPCV-NCELDCMTSA-N	433.493	2.668	30	40	IFEB	
CCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C(C#N)/C(O)=N/c1ccc(C)cc1	33366353	MLEIGAWBZNAKED-DZFISRLUSA-N	433.489	2.758	30	40	IFEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314633	VBQQNEUSINWYCT-LNQCCUSDSA-N	434.514	2.815	30	40	IFEB	
C=CCn1c(N2CCN(C(=O)CSCC)CC2)nc2sc3c(c2c1=O)CCCC3	12409690	OVHSFXXSWSUVKR-UHFFFAOYSA-N	432.615	2.925	30	40	IFEB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1	13040570	SYWUHOKDHNNLFR-UHFFFAOYSA-N	437.543	2.747	30	40	IFEB	
C#CCOc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1OC	20728460	QYLCTSQPCFCGKD-AWEZNQCLSA-N	429.440	2.991	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC(C)C)cc1)S(C)(=O)=O	22390725	CQOLJPHLPIEAEN-UHFFFAOYSA-N	445.541	2.794	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	24606619	YZNFZTVMNWLGNT-HNNXBMFYSA-N	433.555	2.703	30	40	IFEB	
COC(=O)c1ccc(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)cc1	409004506	AJHVKCIKHXRILW-MSXFZWOLSA-N	425.420	2.945	30	40	IFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)c(OC)c1	4763100	QNONCVJEOYXUBE-GCKAQTDUSA-N	443.496	2.965	30	40	IFEB	
N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(Cc6ccccc6)C(=O)[C@@H]45)[C@H]23)cc1	9446947	OXMALJFKMBLJNX-LLPMHQGWSA-N	427.460	2.759	30	40	IFEB	
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2c[nH]nc2C)C1	19582282	VMKAQKPWXZQYGO-VWLOTQADSA-N	427.508	2.605	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)c1	32507329	NVQILFMQKYHFOF-YMYHBSLRSA-N	432.542	2.974	30	40	IFEB	
O=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc(Cl)cc1	102706425	CMPKKJACVUPIKR-FCQICNGXSA-N	447.896	2.654	30	40	IFEB	
COc1cc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)ccc1OCC#N	9510374	IDGRZPGARZZKQI-JXMROGBWSA-N	429.498	2.808	30	40	IFEB	
Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)NCCC#N)nnc12	9632340	YMOSDSUEWXMFJI-UHFFFAOYSA-N	432.509	2.772	30	40	IFEB	
C=CCn1nnc(NC(=O)COc2c(C)cc(Br)cc2Br)n1	10149041	NZPLDGSAAPKHDQ-UHFFFAOYSA-N	431.088	2.710	30	40	IFEB	
C=CCn1c(=O)n(CC(=O)c2ccc(C)cc2)c2c(C(N)=O)nc(-c3cccc(F)c3)nc21	13226976	OFOOJYOPJIVAOR-UHFFFAOYSA-N	445.454	2.875	30	40	IFEB	
COc1ccc(/C=C/C(=O)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1OC	14729862	PBBDTNPFUFILIS-SOFGYWHQSA-N	449.515	2.674	30	40	IFEB	
CCOC(=O)c1oc2ccc(Br)cc2c1Cn1c(=O)c(C#N)cn(CC)c1=O	24965556	SRQKFXLAWXGGMZ-UHFFFAOYSA-N	446.257	2.635	30	40	IFEB	
O=C1C(=C2N[C@H](c3ccccn3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)C(=O)c2ccccc21	100326827	ZRFQVLCSKNLVJP-QKNQBKEWSA-N	435.439	2.865	30	40	IFEB	
O=C1COC(O)=C1[C@H](C1=C(O)COC1=O)c1ccccc1N1CCN(c2ccccc2)CC1	101370496	AKXPIVPSZFSKDJ-NRFANRHFSA-N	448.475	2.835	30	40	IFEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	101478601	KEEKAIYUIMFDTM-SELCWUDQSA-N	443.843	2.806	30	40	IFEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@@H]1CCCN12	12420799	UWZWMUVFZUQWAW-OYSWMMLKSA-N	443.503	2.707	30	40	IFEB	
COc1cc(OC)cc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1	13592518	LMEHRGKQSMYIHO-HTSCIXTASA-N	432.523	2.619	30	40	IFEB	
CC(C)NC(=O)c1ccc(Cn2c(SCC#N)nc3cc4c(cc3c2=O)OCO4)cc1	16839964	FGYCZWNIKOHPKB-UHFFFAOYSA-N	436.493	2.927	30	40	IFEB	
C=CCc1ccc(OC[C@@H](O)Cn2cnc3cc(OC)c(OC)cc3c2=O)c(OC)c1	32907341	MWZARXXYKAGRQS-INIZCTEOSA-N	426.469	2.591	30	40	IFEB	
CCn1c(=O)c2ccccc2n2c(CN3C(=O)CS/C3=C\C(=O)C(C)(C)C)nnc12	102813542	LNUAQOQBMQWLRP-ZDLGFXPLSA-N	425.514	2.596	30	40	IFEB	
CCCn1/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919091	XHCSVBFNHRBYDZ-QOMWVZHYSA-N	442.435	2.889	30	40	IFEB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O	3369088	IKOMTMAXWUBCKT-LJQANCHMSA-N	427.258	2.726	30	40	IFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	11907342	PTGFAGSNFNYCJZ-LPYRORPOSA-N	426.560	2.741	30	40	IFEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1	13017407	SWHMFBDGPZWPHB-UHFFFAOYSA-N	434.342	2.931	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1	20190395	AHSIGFCQMCWQGT-OAQYLSRUSA-N	440.471	2.832	30	40	IFEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccco1	20219715	KFQISHXUSBZYFP-IBGZPJMESA-N	443.500	2.931	30	40	IFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2CN2CCSCC2)c1	60240526	DENOPOALSLGSNZ-UHFFFAOYSA-N	431.583	2.952	30	40	IFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(F)c1	102733585	QWQGPJRXOCNKDP-MRJHHRETSA-N	440.471	2.970	30	40	IFEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11851606	NKQFYLITNQGJAF-VFOOBRQFSA-N	435.502	2.863	30	40	IFEB	
Cn1c[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c2ccccc21	12523909	JFHCYKQDKJZBPW-UHFFFAOYSA-O	444.492	2.692	30	40	IFEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20027325	QMHNGYSSZLDZFN-JOCHJYFZSA-N	435.524	2.663	30	40	IFEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NCc3ccccc3)CC2)c(C#N)c2c1CCCC2	20624837	ROUYWODBNHTFGL-UHFFFAOYSA-N	445.567	2.920	30	40	IFEB	
CCCCCCCCCC[S@@](=O)C[C@@H](CO)NC(=O)/C=C\c1c(C)nc(O)nc1O	104190832	WEIMMLJFQRUMOU-JOHZQXCKSA-N	441.594	2.576	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C	16946265	FALLPRYNWDEPJE-NRFANRHFSA-N	440.496	2.858	30	40	IFEB	biogenic
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OCC)c(OC)c3)no2)c1=O	38652728	MDRUGCUNXLODRH-UHFFFAOYSA-N	434.452	2.855	30	40	IFEB	
N#C[C@@H](C(=O)Nc1ccc(C(N)=O)c(Cl)c1)c1nc(=O)c2c(C3CC3)csc2[nH]1	95455127	VRQXEGCUMKIUFB-LLVKDONJSA-N	427.873	2.860	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300724	XMEWTNZMACLBMM-ZRFXMRQPSA-N	434.514	2.678	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c1	102501217	HOOVTMMSAFSJOT-HOGKFDNTSA-N	436.508	2.839	30	40	IFEB	
N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)NC2=O)cc1I	408917251	PUTMNHAACMOFOF-OVCLIPMQSA-N	445.216	2.922	30	40	IFEB	
C/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C(=O)N1C	408929095	GXOWWOUAMDJUMW-VNTGNJGSSA-N	429.292	2.541	30	40	IFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Cl)cc1)n2Cc1ccc(F)cc1	9110921	VHINZCWJFAVZKO-AUEPDCJTSA-N	426.839	2.710	30	40	IFEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	22054015	WSNWGUDQZFLDGP-DGGKRYAMSA-N	448.487	2.511	30	40	IFEB	in-vitro
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)cc1	101314578	NGCHLIXWYRLESD-FZVFMAQTSA-N	448.541	2.987	30	40	IFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S1	409078441	HYUPDQBWACBWPC-LCYFTJDESA-N	436.442	2.657	30	40	IFEB	
C#CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2	2502633	NYDYSRXJOJAOHH-INIZCTEOSA-N	432.270	2.925	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c1C	9353059	JXBRSKCVPUYDGX-LJQANCHMSA-N	443.475	2.697	30	40	IFEB	
COC(=O)c1ccc(S(=O)(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1	20151376	ISOYYRJBCIAZSB-UHFFFAOYSA-N	438.509	2.900	30	40	IFEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCCOC)cc1)S(C)(=O)=O	408629966	LKKHEJPMYCPMEA-UHFFFAOYSA-N	445.541	2.657	30	40	IFEB	
CCOC(=O)c1nn(-c2ccccc2F)c2nc(CCc3ccccc3)c(C#N)c(=O)n12	1016876	PKPNEYZNWBGZED-UHFFFAOYSA-N	431.427	2.853	30	40	IFEB	
C=CCNC(=O)[C@@H](C)OC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O	12633482	PAYGSANFYTXHPV-GFCCVEGCSA-N	439.921	2.669	30	40	IFEB	
Cc1[nH]c2ccccc2c1C(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	29193861	ZIZRZRVINNPGOO-KRWDZBQOSA-N	436.537	2.926	30	40	IFEB	
N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1	43942444	AKZAOZBESBHPCA-UHFFFAOYSA-N	430.464	2.912	30	40	IFEB	
COC(=O)COc1ccc(S(=O)(=O)NCC#Cc2ccc(C(F)(F)F)cc2)cc1	72313979	DLJHADRJBBQVIY-UHFFFAOYSA-N	427.400	2.587	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c1C	102750865	RFSNTXQDBVBNSE-CQGUWYRNSA-N	445.541	2.853	30	40	IFEB	
Cn1nc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c2ccccc2c1=O	3351729	MGIYQQGKFAZDNO-UHFFFAOYSA-N	436.493	2.931	30	40	IFEB	
CN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1	8871163	VGAISETXQCAKIB-IBGZPJMESA-N	425.489	2.559	30	40	IFEB	
NS(=O)(=O)c1ccc(N/N=C/c2c[nH]c3ccc(Br)cc23)c([N+](=O)[O-])c1	12500058	UAXJNEIGPGENCY-UFWORHAWSA-N	438.263	2.932	30	40	IFEB	
CN1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1	12529999	DPWWYWOCSGKMDQ-WMZOPIPTSA-N	443.916	2.985	30	40	IFEB	biogenic,in-vitro
C=CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)N1CCc2ccccc21	13956123	XNVKYZAYWFGKCZ-UHFFFAOYSA-N	440.554	2.783	30	40	IFEB	
C=CCc1cc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc(OC)c1OC	24991965	HGOHUVINKGYNGN-UHFFFAOYSA-N	447.539	2.916	30	40	IFEB	
CN1/C(=C/C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C(C)(C)c2ccccc21	102279740	WLITYBQQVBOJNE-KGENOOAVSA-N	442.537	2.974	30	40	IFEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)[C@H](c2ccccc2)N1c1cccc(S(N)(=O)=O)c1	102309663	HQTOTZASWINJRE-FQEVSTJZSA-N	445.504	2.668	30	40	IFEB	
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	222546931	MQXYQOYAKCYUFP-QGZVFWFLSA-N	446.485	2.853	30	40	IFEB	
COCC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2cn(-c3ccccc3)nn2)cc1	2049251913	KRIGXWPVBKBPSI-JOCHJYFZSA-N	433.468	2.690	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)c1C	4039825	DCNVTVDGZBNHNZ-IBGZPJMESA-N	443.500	2.850	30	40	IFEB	
COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OS(=O)(=O)c1cc(C)ccc1C	14361281	SCOGQZWZIPCXHQ-WSDLNYQXSA-N	442.497	2.917	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20391286	HJQSTOQLGMWRAR-FQEVSTJZSA-N	425.485	2.629	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304333	XALBKCZGXGTXJN-IVLCKQPMSA-N	432.523	2.619	30	40	IFEB	
C=CCOc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	108083071	VOIUWMWLPNPALG-DHDCSXOGSA-N	442.424	2.741	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c1C	9122914	DBSCGYWCAZAROJ-LJQANCHMSA-N	443.475	2.697	30	40	IFEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O	9253145	KXKYVNHTMXGVNV-UHFFFAOYSA-N	431.901	2.907	30	40	IFEB	
NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(C#Cc3ccccc3)cc2)c1	11256109	KCFSXYMYZQRVFM-UHFFFAOYSA-N	434.473	2.529	30	40	IFEB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NCc5cccc(C#N)c5)CO[C@H]34)n2)cc1	67902075	QOKDTAQNWPEKRB-CJRSTVEYSA-N	443.507	2.760	30	40	IFEB	biogenic,in-vitro
COc1ccc(Br)c(C(=O)NCC2CCN(c3nccnc3C#N)CC2)c1	206603767	OFJWJEXZPKOEPF-UHFFFAOYSA-N	430.306	2.766	30	40	IFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)c(OC)c1	4763114	QNONCVJEOYXUBE-LIUKBUMOSA-N	443.496	2.965	30	40	IFEB	
COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2C)cc1	9850785	VQAWEUQEDDFNJK-FRKCRFBYSA-N	441.465	2.762	30	40	IFEB	
Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3cccc(C#N)c3)n2)cc1	15674537	MILAXPYSRRJQHR-QUCCMNQESA-N	438.509	2.532	30	40	IFEB	biogenic,in-vitro
C=CCN1C(=O)[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21	100178009	NCNIDYUNYSXZSI-QYUDBREXSA-N	427.570	2.541	30	40	IFEB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1ccc2c(c1)OCCO2	222671070	SSWMRUMJMOPZQM-UHFFFAOYSA-N	429.498	2.709	30	40	IFEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1	242701660	WIRKZMYCOSNRFC-WOIUINJBSA-N	445.493	2.817	30	40	IFEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)O)c(OC)c1	408789712	RMIIJKLOVISBQT-FQEVSTJZSA-N	435.432	2.900	30	40	IFEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)O	409340853	BHXSMDBWGVNKLX-AWEZNQCLSA-N	437.452	2.963	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9186959	LMKWQTYCBJLRIX-RXUIDFICSA-N	444.578	2.925	30	40	IFEB	
Cc1ccc(C(=O)Nc2cccc(/C=N/NC(=S)NCCCN3CCOCC3)c2)cc1	24037965	VFUILSAZUJUAQZ-KOEQRZSOSA-N	439.585	2.768	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	100891946	FOARISQLKNSGLW-UOOAFGRTSA-N	447.494	2.519	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(O)c(Cl)c2Br)C(=O)NC1=S	408901835	HRGYJPPACQKPLJ-VMPITWQZSA-N	431.695	2.629	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	35401990	RVMZVLGNRJHSPE-ZQBYOIRZSA-N	443.496	2.967	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)s1	223675091	ZQWIEWURPYZQNM-NSHDSACASA-N	428.561	2.618	30	40	IFEB	
COc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCC(=O)N1CCOCC1	409203549	XWQKTBZBFYDYED-FMCGGJTJSA-N	447.875	2.730	30	40	IFEB	
C=CCOC[C@H](O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(C)cc1	3111430	UOZZNDFIQLMYQF-QGZVFWFLSA-N	436.486	2.671	30	40	IFEB	
N#Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)cc1Cl	9284297	MXJZVPSFAKIRRW-UHFFFAOYSA-N	437.786	2.725	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	9487591	NRQXCCORXAWBTA-NOSOHGNZSA-N	437.852	2.874	30	40	IFEB	
COc1ccc(N2C(=O)N[C@H](c3ccc(C#N)cc3)C(C(=O)N3CCOCC3)=C2C)cc1	14093520	ZDKFPEHJKQDZCT-JOCHJYFZSA-N	432.480	2.971	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)c1	20230600	DCGIBOPORJUJJK-FQEVSTJZSA-N	440.496	2.852	30	40	IFEB	
CCOC(=O)/C=C/c1ccc(NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)cc1	28972418	HEEBSQKIFIHMSW-FMIVXFBMSA-N	432.524	2.891	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32508364	ODTFTXXYKQSGMC-ANUZPMASSA-N	444.578	2.843	30	40	IFEB	
Cc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301759	YHWFMESFZITWEN-NJOYMBDGSA-N	430.551	2.671	30	40	IFEB	
CCOP(=O)(OCC)OC(=O)C(=NOCC(=O)OC(C)(C)C)c1csc(N)n1	255965884	BXFSLSJYAWNUBY-UHFFFAOYSA-N	437.411	2.512	30	40	IFEB	
COC(=O)[C@@H](C)Oc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409361605	DISRKYRDRQELQT-LLVKDONJSA-N	446.257	2.687	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C3\CCCc4ccccc43)n2Cc2ccc(F)cc2)n(C)c1=O	8682621	DPQZJHQLTOUGPF-ZXVVBBHZSA-N	446.486	2.774	30	40	IFEB	
O=C(NCc1ccc(Cl)cc1)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1	9860317	VAGPZCCQJAGPMD-IRXDYDNUSA-N	435.958	2.760	30	40	IFEB	
C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2c(C)cccc2C)c1=O	21655848	NGQRIKUOAWDMGU-UHFFFAOYSA-N	441.557	2.907	30	40	IFEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	32777001	UREHTQODQIGYMC-UHFFFAOYSA-N	429.546	2.952	30	40	IFEB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1	90610465	DDOHOJJWCQHLPU-UHFFFAOYSA-N	440.443	2.768	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCn2ccnc2)c1	95116728	QEHLGPIGDMUDTE-HXUWFJFHSA-N	435.484	2.900	30	40	IFEB	
COc1cccc(N[C@@H]2COC3(CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)C2)c1	96221491	FQKVARSTXIRRAZ-IBGZPJMESA-N	427.526	2.991	30	40	IFEB	
CCOCCCn1/c(=N\C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3ccccc3nc21	101176321	NIVJDBQMTHTJFV-SLMZUGIISA-N	441.491	2.997	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1F	102750518	LEBKCDZRUDQKRS-MRJHHRETSA-N	440.471	2.588	30	40	IFEB	
Cc1nc(Nc2nc(C(=O)N3CC(F)(F)C3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585295079	ZFDIUDPPIGJCAV-CYBMUJFWSA-N	433.488	2.779	30	40	IFEB	
N#Cc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1	3259874	OLXKJRZKELCQQG-UHFFFAOYSA-N	441.509	2.918	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(OC)c1	13690941	IXFAAUQDNJYZFS-FQEVSTJZSA-N	428.460	2.983	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c(OC)c1	13731413	JSSHRIOZKVLJIH-FQEVSTJZSA-N	428.460	2.983	30	40	IFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1C	16807927	WEBYEBCQJIZQFH-UHFFFAOYSA-N	443.554	2.818	30	40	IFEB	
N#Cc1cc2cc3c(cc2nc1NCCNS(=O)(=O)c1cccc(Cl)c1)OCO3	35312151	YLCMVEMRKQSYJS-UHFFFAOYSA-N	430.873	2.879	30	40	IFEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301905	BTQHSDWWVSSIBJ-SJYAKKJOSA-N	432.542	2.974	30	40	IFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	102885593	XNWWNUQYDSZYPQ-YDJIHCHBSA-N	425.437	2.622	30	40	IFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1	137934145	BUWLAXHFOIPNJY-YHJVDBJQSA-N	443.496	2.585	30	40	IFEB	
CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1	8426330	RIUAPSLTIDIDRL-INIZCTEOSA-N	446.573	2.926	30	40	IFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11851605	NKQFYLITNQGJAF-BWORXHKJSA-N	435.502	2.863	30	40	IFEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1	13506962	HFTDZPLVIPNSFB-QFIPXVFZSA-N	439.512	2.833	30	40	IFEB	
CCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21	31936878	XSKYLZQRYUCTJO-SZXQPVLSSA-N	441.447	2.709	30	40	IFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1O	409404984	FPISKKVSJGAZEX-RJVLYZLMSA-N	425.666	2.958	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9581026	OOQYQIVIKPXZKE-WLSHBCHJSA-N	446.550	2.548	30	40	IFEB	
C/C(Cn1nc(Cl)c(N2CCOCC2)cc1=O)=N/OC(=O)c1ccc(Cl)cc1	12338425	DPEWMNUYFDKJSK-UUYOSTAYSA-N	425.272	2.620	30	40	IFEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)cc1	22804560	DHIIONHRGXYHAW-UHFFFAOYSA-N	445.567	2.987	30	40	IFEB	
C=CCOc1ccccc1[C@@H]1C2=C(Nc3c1c(=O)n(C)c(=O)n3C)c1ccccc1C2=O	100418484	PLDALURANPPYEY-GOSISDBHSA-N	427.460	2.814	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304344	OOQYQIVIKPXZKE-FGRRUMEVSA-N	446.550	2.548	30	40	IFEB	
COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)NC4(C#N)CCCCC4)C3=O)ccc2c1	9112525	ODHVDTWFNMCQBP-HSZRJFAPSA-N	434.496	2.958	30	40	IFEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(C(=O)c2ccco2)CC1	49662135	MHISSMBNWCQCTD-HAFFRIMDSA-N	428.529	2.564	30	40	IFEB	biogenic
Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)n2c(nc3ccccc32)c1C#N	89598891	RYCMGGMBMCMRAB-FQEVSTJZSA-N	440.507	2.682	30	40	IFEB	
COc1cc(OC)c(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310232	GPZILJXGZXXNNX-BHUPGPESSA-N	432.951	2.615	30	40	IFEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC(=O)NCc1ccco1	4163362	KUHFYDWKHMVTND-UHFFFAOYSA-N	445.476	2.893	30	40	IFEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2)c(C#N)cc2c(=O)n3ccccc3nc21	9222353	MKFLYIUQKGXPSL-SZXQPVLSSA-N	427.464	2.689	30	40	IFEB	
N#Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@@H]2CCCO2)cc1	9520240	KOFKLHYIDRQJKY-IBGZPJMESA-N	427.464	2.652	30	40	IFEB	
N#Cc1c(N2CCN(C(=O)C(=O)N3CCCCC3)CC2)nc(-c2ccco2)c2c1CCCC2	13628059	BGBHTMBGIYBUJQ-UHFFFAOYSA-N	447.539	2.753	30	40	IFEB	
CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3Cc1ccc(OC)cc1	25247656	FKKZCBZPLMIIHI-UHFFFAOYSA-N	431.500	2.610	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)s1	102512492	REGFQRGYKZYISQ-UYTDBDHRSA-N	430.486	2.651	30	40	IFEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1	102884412	WECVGJBDRCMEMY-JBCNATCCSA-N	439.464	2.925	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	107946597	MXRYBCAFOQBVRU-KLTFUGLOSA-N	434.514	2.895	30	40	IFEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2ccccc2c1=O	3368924	DTFSMJSDBNHTGS-UHFFFAOYSA-N	440.550	2.962	30	40	IFEB	
COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1	100253502	YMWMMYFMCBHOMV-NDWSVSLVSA-N	425.466	2.571	30	40	IFEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@H]1C2	100744461	OPYGUEHXILVUGD-BQXQCBHUSA-N	438.568	2.794	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)cc1	102735485	RCIWYLSOEOZJQO-YDJIHCHBSA-N	428.460	2.826	30	40	IFEB	
CCN1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)c2ccccc21	409225286	MRLBCKUWIKTEGZ-TURZUDJPSA-N	428.500	2.820	30	40	IFEB	
COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1OC	4656105	FOBSCGHEQXEELX-HYARGMPZSA-N	427.509	2.544	30	40	IFEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccc([N+](=O)[O-])cc1	18190575	ZPUKWJDDNSPWDW-WXVFVKJXSA-N	428.470	2.938	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318779	NTLHBBKKVOGTTP-LNQCCUSDSA-N	434.514	2.678	30	40	IFEB	
CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	118917736	TZFZVQNBXVBQDC-YTEJHVNCSA-N	436.520	2.643	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1	223037681	JVDGTVIGKJWCCF-NSHDSACASA-N	428.561	2.618	30	40	IFEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)o1	9041125	LWOCPYXQQUPORL-WOOAAIBNSA-N	430.888	2.995	30	40	IFEB	
O=[N+]([O-])c1cc(-n2cnnn2)ccc1N/N=C/c1cc2c(cc1Br)OCO2	16386018	GEYUOOJRJUMDIK-UBKPWBPPSA-N	432.194	2.508	30	40	IFEB	
Cc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C#N)c2c1COC(C)(C)C2	20789826	CZSLVQPVKXNCJI-UHFFFAOYSA-N	435.484	2.984	30	40	IFEB	
COc1ccc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)cc1CN1CCOCC1	22500717	ODTXAENNFXRWAB-ZMOGYAJESA-N	437.500	2.535	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2[C@H]2C[C@H]3CC[C@H]2C3)cc1	245229127	OASJGAIEBFYNFZ-WXJVNWLJSA-N	434.583	2.523	30	40	IFEB	
Cc1nc(-c2ccc(S(=O)(=O)N3CC[C@H]4CN(c5ccc(C#N)cn5)C[C@H]43)cc2)co1	1889256255	XZQVWUKRYKTQJT-GHTZIAJQSA-N	435.509	2.816	30	40	IFEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1	9467276	PKZFIXSOPSPSPL-QGZVFWFLSA-N	447.538	2.659	30	40	IFEB	
CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	13565716	UEZGXXLSZUVGKH-JOCHJYFZSA-N	437.519	2.542	30	40	IFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ncccn4)CC3)c(=O)oc2c1	13625819	SYSHRFFQXYXASE-UHFFFAOYSA-N	434.496	2.738	30	40	IFEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)c1	40050570	CPLQYAJWBVXRMU-UHFFFAOYSA-N	447.447	2.568	30	40	IFEB	
CCCCOC(=O)c1ccc(/N=C/c2c(O)[nH]c(=O)n(-c3ccc(OC)cc3)c2=O)cc1	102816415	NEVMRHIRTZUWAB-ZVHZXABRSA-N	437.452	2.948	30	40	IFEB	
COc1cc2c(cc1OC)[C@H]1C/C(=N\NC(N)=S)C3=C(CC(C)(C)CC3=O)N1CC2	8740048	XGLMSQIHPKSMOA-LZCVXGSNSA-N	428.558	2.839	30	40	IFEB	biogenic
C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1[C@@H]1COc2ccccc2O1	13131046	QEKMBPQAKHGXCZ-SFHVURJKSA-N	434.481	2.831	30	40	IFEB	
COc1ccc(NC(=O)CN2CCN(c3nc(C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1	13607749	HOVYKTYRVYBZBC-UHFFFAOYSA-N	449.555	2.882	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	102596663	UZVBONSAXQMDMH-OAVRJRIGSA-N	434.514	2.678	30	40	IFEB	
CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409349773	RKLPIOCDTPSFJY-LBPRGKRZSA-N	445.859	2.977	30	40	IFEB	
CCOc1ccc(/C=N/n2c(N)c(C(=O)NCCOC)c3nc4ccccc4nc32)cc1	2251372	GSLHOMIDPBWFEP-VULFUBBASA-N	432.484	2.824	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCCC(=O)O)cc1	9301980	AKSDOFFDYWUWFL-LFVOPCPISA-N	440.408	2.890	30	40	IFEB	
COc1cc(OC)cc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1	13592516	LMEHRGKQSMYIHO-MYLWSRITSA-N	432.523	2.619	30	40	IFEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccccc1SCC(=O)NCc1ccco1	14015543	ZGCRAAAOULPRGQ-JOCHJYFZSA-N	443.525	2.899	30	40	IFEB	
Cc1cc(C)n2nc(CCCNC(=O)c3nc(N4CCCC4)ncc3Cl)c(C#N)c2n1	48237141	CZYFOJZGBXBSOJ-UHFFFAOYSA-N	438.923	2.624	30	40	IFEB	
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN([C@@H]3CCS(=O)(=O)C3)C4)C2=O)cc1	54333076	OVDFVJHXBIYFMX-YMBPQHFPSA-N	441.505	2.959	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O	224402932	ODXFNEGXZFGIHY-UHFFFAOYSA-N	435.933	2.656	30	40	IFEB	
CCOC(=O)COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409355632	DPVLUZNOFZXWQC-UHFFFAOYSA-N	446.257	2.689	30	40	IFEB	
Cc1cc(C#N)cnc1C(=O)NCC1CCC(CNC(=O)c2ncc(C#N)cc2C)CC1	556403219	CPJAIVBJIDQWKI-UHFFFAOYSA-N	430.512	2.803	30	40	IFEB	
C=CCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	9012219	YPPMIYZVXPCRRA-MFKUBSTISA-N	444.495	2.645	30	40	IFEB	
C=CCN1C[C@H](C(=O)N2CCC([C@@H]3C[C@H](C(F)(F)F)n4nc(C)cc4N3)CC2)CC1=O	12181484	UYPYSSAUCIJMRE-IXDOHACOSA-N	439.482	2.752	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1OC	18209644	TVLKWCCQMVDWTG-LJQANCHMSA-N	425.485	2.629	30	40	IFEB	
Cc1cc2cc(C#N)c(NCCCNC(=S)NCCCN3CCOCC3)nc2cc1C	20151318	HLKVAOKJZNTMMZ-UHFFFAOYSA-N	440.617	2.712	30	40	IFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1c(F)cccc1Cl)n2Cc1ccccc1	96306634	HIMQWAYFRYXJSL-AUEPDCJTSA-N	426.839	2.710	30	40	IFEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1CCN1CCOCC1	102498660	NOFGONQWBKSGAW-HOGKFDNTSA-N	436.508	2.758	30	40	IFEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102892366	SDCRPMXUHZXUPJ-GHNGSUTGSA-N	446.843	2.679	30	40	IFEB	
C=CCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br	408891393	PZWWMSAYFXTZHG-UHFFFAOYSA-N	446.120	2.691	30	40	IFEB	
COc1ccc(/C=N/n2c(O)nc3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1	20358236	SDGOPSQAYWFNJR-DHRITJCHSA-N	447.495	2.615	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	32507258	KBGAMNOFRCXAQC-NJOYMBDGSA-N	430.551	2.848	30	40	IFEB	
C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57054001	SPYJSSLHOSNPTJ-FQEVSTJZSA-N	426.524	2.861	30	40	IFEB	
C=CCN(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	2658235	FZPDFPFIJHWBFX-UHFFFAOYSA-N	449.960	2.834	30	40	IFEB	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@@H](C#N)C(N)=O)c3n2)cc1	13644927	UPKNWSPLHIRGFT-HNNXBMFYSA-N	430.390	2.646	30	40	IFEB	
CCOC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1OC	409403669	IVPPTMMSSWKOQJ-VQOQZMAISA-N	446.887	2.820	30	40	IFEB	
N#CC1(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)CCCC1	2055793424	CJGGWDOLPZNPBY-NVQXNPDNSA-N	444.535	2.889	30	40	IFEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3ccccc3nc21	9222912	HZEGEVFYPAPKLJ-SGWCAAJKSA-N	445.454	2.828	30	40	IFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCCc1ccccc1	12421118	KEHCLYWKOSSRDN-UHFFFAOYSA-N	438.509	2.889	30	40	IFEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1	12437344	IJTLAEQJCTYJFP-WYMPLXKRSA-N	436.903	2.890	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	13554981	PYRYQNICPQAOSV-JSYKFMEYSA-N	434.514	2.895	30	40	IFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1N1CCCC1=O	14196498	BHEVDCPRPYWIBE-UHFFFAOYSA-N	426.498	2.536	30	40	IFEB	
CCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@@](C)(C#N)C2CCCCC2)c(OC)c1	95995655	ZWOJXRWLWLCMNB-SFHVURJKSA-N	429.564	2.598	30	40	IFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(C)ccc2C)cc1	96306606	GREQQOXAXNVZLQ-DHRITJCHSA-N	446.511	2.553	30	40	IFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1cc2ccccc2o1	102878038	CHYRLDFLKCSOMQ-JBCNATCCSA-N	433.464	2.582	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)[C@H]1CCCO1	105350366	FRNHSCMVRMEJEB-WXRBZQCMSA-N	435.354	2.774	30	40	IFEB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cc(C#N)ccc2F)c1	11389089	SDISQTXABSBFSR-UHFFFAOYSA-N	431.489	2.905	30	40	IFEB	
C[C@@H]1CC[C@H]2[C@@H](CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	12662847	XSIDNRVZPCLOKP-PJINAYGWSA-N	438.568	2.793	30	40	IFEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	13082603	RMTIAZBHHSEAFY-RDBACFOTSA-N	429.469	2.577	30	40	IFEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1	15880102	QIYWUIITSNHXSG-UHFFFAOYSA-N	432.571	2.746	30	40	IFEB	
O=[N+]([O-])c1cc(/C=C/C(O)=N/S(=O)(=O)c2ccc(Cl)nc2)c2c(c1)COCO2	40129829	YUFTUPGPWTXYEK-DAFODLJHSA-N	425.806	2.868	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1	96458314	QYYMOZFWJLTLDC-ZPTLURPKSA-N	430.551	2.535	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1	102488269	YTSRJTWZZUHVPC-NHFXJNLRSA-N	427.453	2.868	30	40	IFEB	
COc1ccccc1C/N=C\[C@@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408537978	YAPDPBMSAIMSKP-ZGFXFUDXSA-N	430.258	2.928	30	40	IFEB	
NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1	408811525	RFAGJMACVWUYLS-QQXSKIMKSA-N	437.521	2.822	30	40	IFEB	
CCOC(=O)[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1OC	409403667	IVPPTMMSSWKOQJ-HHDFAXHISA-N	446.887	2.820	30	40	IFEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCc4ccnnc4)cs3)n2)C1	585294710	UIHNQUXWXSHFRM-MRXNPFEDSA-N	434.529	2.705	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2coc3cc4c(cc23)CCC4)CC1	3438375	CYWVLJCALQNSNY-UHFFFAOYSA-N	449.532	2.869	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(=O)OC)cc1	3631446	GZSFKJPQRLRXNY-OEPMTFCVSA-N	441.480	2.649	30	40	IFEB	
C=CCN1C(=O)[C@@]2(N[C@@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21	36038187	NCNIDYUNYSXZSI-YRAONVGVSA-N	427.570	2.541	30	40	IFEB	
CN1/C(=C/C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C(C)(C)c2ccccc21	102333885	TVDCIGAQBHHNTD-KGENOOAVSA-N	442.537	2.974	30	40	IFEB	
N#CC1(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)CCCC1	2055793423	CJGGWDOLPZNPBY-GJZUVCINSA-N	444.535	2.889	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc(F)cc1	9375053	DSYUUQGXLGSBKQ-MRJHHRETSA-N	440.471	2.675	30	40	IFEB	
N#Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)s2)cc1	12532281	XVDRBIWYWAXBNM-GJZGRUSLSA-N	439.522	2.592	30	40	IFEB	
COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)cc1	12631885	DBCVKCXCUOSKHG-DLTPIXJPSA-N	441.465	2.762	30	40	IFEB	
CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1	12923419	QEMLASBANXKWOW-UHFFFAOYSA-N	444.557	2.855	30	40	IFEB	
N#Cc1c(CCCNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)n[nH]c1N	84544629	HERGDRWFYBQWGV-UHFFFAOYSA-N	426.484	2.533	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(F)cc2)cc1	102545283	MNVTZNDMCRLJPC-YDJIHCHBSA-N	429.444	2.655	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	9187143	TZDPRWVTSHKPBH-WLOXRLQYSA-N	438.571	2.886	30	40	IFEB	
COc1ccc(CN2C(=O)/C(=C\c3nc(C#N)c(N4CCOCC4)o3)SC2=S)cc1	9210137	KFOPEXYMRUONFU-MHWRWJLKSA-N	442.522	2.793	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1	9448669	VKHGOEVXKRBPPJ-BSJFBBQISA-N	436.555	2.640	30	40	IFEB	
O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	9510445	SOZYLQCHDMVXCX-LFKKDODXSA-N	436.555	2.987	30	40	IFEB	
CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12824981	RGUZVVQXNYFJJJ-UHFFFAOYSA-N	441.509	2.774	30	40	IFEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)nnc1[C@@H]1CCS(=O)(=O)C1	21999984	GIPZMXBSHPXIGJ-NWDGAFQWSA-N	442.513	2.764	30	40	IFEB	
CS(=O)(=O)c1cccc(S(=O)(=O)/N=C(\O)[C@H]2CCCCN2Cc2ccccc2)c1	95461496	KJAHNADOBQYPNR-LJQANCHMSA-N	436.555	2.790	30	40	IFEB	
Cc1ccc(C)c(Cn2c(N/N=C/c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1	96306622	NIUKJRBEZDFVDL-BRJLIKDPSA-N	434.475	2.684	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)[C@H]1CCCO1	105348645	WNIARNRLBVSFSA-JGPPNWPKSA-N	435.354	2.774	30	40	IFEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccccc1	408538027	YODNLHQGZZJUGP-AWEZNQCLSA-N	433.205	2.893	30	40	IFEB	
COc1ccc(/C=C/C(=O)c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)cc1OC	9429968	LPGGLEZZOQJZGG-YCRREMRBSA-N	428.828	2.798	30	40	IFEB	
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O	9519066	BGKYSHPMRRWUKF-GFCCVEGCSA-N	430.306	2.633	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)s1	14255184	NTDXYWDJFOPVLU-GFCCVEGCSA-N	442.563	2.995	30	40	IFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1	20219598	GJNMJOVFZGZPJR-FQEVSTJZSA-N	425.485	2.629	30	40	IFEB	
COc1cc(/C=c2/sc(=C(C#N)C#N)n(-c3ccccc3C)c2=O)ccc1OC(F)F	33725521	MKPXGCLHWRIBCK-VXLYETTFSA-N	439.443	2.844	30	40	IFEB	
CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)C(=O)C1	100693345	LYQAGKDBBMCLHO-UHFFFAOYSA-N	441.616	2.779	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	100879713	SFOHKTWWJPDYTC-ZNWLFMFGSA-N	447.494	2.519	30	40	IFEB	
COC(=O)[C@@H](/C(=N/N)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc(Cl)cc2nc1O	17782481	LNYJQMPOOARILC-OHYMYOQYSA-N	441.875	2.816	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)C(O)=NC1=S	34138234	MSZBKRAPNJJVFX-WEVVVXLNSA-N	444.250	2.658	30	40	IFEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@H]1C2	100744459	OPYGUEHXILVUGD-YYVRAERKSA-N	438.568	2.794	30	40	IFEB	biogenic
CCc1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1	102869599	LCAJIXDJAVIILP-NHFXJNLRSA-N	440.452	2.588	30	40	IFEB	
O=C(NCc1ccc(Cl)cc1)c1cccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1	2688576	VAGPZCCQJAGPMD-IAGOWNOFSA-N	435.958	2.760	30	40	IFEB	
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)CCC#N)ccc1C	3283955	QDLXXWLXKMFQCU-UHFFFAOYSA-N	443.525	2.739	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	8994442	QRPOVOUVLGGIJP-GPASRXLFSA-N	436.580	2.596	30	40	IFEB	
Cc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	9177983	APTIKLOIFGANAM-WOOAAIBNSA-N	441.553	2.822	30	40	IFEB	
N#Cc1c(-c2ccoc2)nc(SCC(=O)Nc2nnc(C(F)(F)F)s2)[nH]c1=O	13566160	DRENHNKTVNRTPF-UHFFFAOYSA-N	428.377	2.503	30	40	IFEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCN1CCOCC1	17146352	DODXPMPBKLMDNM-QFIPXVFZSA-N	436.508	2.914	30	40	IFEB	
C=CCc1cc(OC)cc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1O	89420763	ZFQKDBYOMHKZPP-UHFFFAOYSA-N	447.513	2.544	30	40	IFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1	102502410	YTNBVBWQQJHEQE-QOJBNDRUSA-N	433.512	2.720	30	40	IFEB	
C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1	216857475	MHTULEJGYYBHDY-UHFFFAOYSA-N	429.542	2.748	30	40	IFEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC(=O)O	9113723	YKEXFSYUKXYRNE-NGYBGAFCSA-N	425.195	2.670	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1	9510394	VGRCMWDUSCYTCW-JGNZBCPXSA-N	444.578	2.577	30	40	IFEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)s1	16008479	RAEAOPGLNQWONS-UHFFFAOYSA-N	430.602	2.917	30	40	IFEB	
C=CCN1CCN(C(=O)c2nc[nH]n2)C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	19558294	WDASXTIGFXGXLU-NRFANRHFSA-N	445.523	2.810	30	40	IFEB	
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2c[nH]nc2C)C1	19582285	VMKAQKPWXZQYGO-RUZDIDTESA-N	427.508	2.605	30	40	IFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	33936438	OJEZSJGIAHDCQD-CCMJGWDWSA-N	441.480	2.982	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c1C	102877880	RMWFFUJFTTUDLS-ZMESVYRVSA-N	443.475	2.541	30	40	IFEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102932285	JOKLXNJHZWPNNE-WOOAAIBNSA-N	444.484	2.597	30	40	IFEB	
COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O	409048995	PQJGOOOIBXZPIA-UHFFFAOYSA-N	442.424	2.807	30	40	IFEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC	409136365	YTNDLHPUEJUZEB-AWNIVKPZSA-N	426.244	2.591	30	40	IFEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NN=C3C(=O)CC(C)(C)CC3=O)cc2)n1	672230	BREZAQZRPGFTCW-UHFFFAOYSA-N	429.502	2.620	30	40	IFEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	4429265	TZFZVQNBXVBQDC-JNQJZLCISA-N	436.520	2.643	30	40	IFEB	biogenic,in-vitro
COCCCn1/c(=N/C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9159286	NEZNNKOJJAYTFJ-SGWCAAJKSA-N	445.454	2.746	30	40	IFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1	13728751	DXHMHFNZGNANTM-HXUWFJFHSA-N	444.459	2.728	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	20028978	RMTIAZBHHSEAFY-OWOPXTPDSA-N	429.469	2.577	30	40	IFEB	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)CCc2cc(OC)ccc2OC)c1	58053928	ULWNXMGLGOFHLC-UHFFFAOYSA-N	436.508	2.510	30	40	IFEB	
CCS(=O)(=O)NCCc1ccc(S(=O)(=O)/N=C(\O)c2ccc(C)cc2C)s1	95456181	KPZPCJDNYOXGKE-UHFFFAOYSA-N	430.573	2.540	30	40	IFEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(OC(C)C)cc1	102746100	KVZLDACPUKYRMO-NHFXJNLRSA-N	426.517	2.797	30	40	IFEB	
C=CCN(c1ccc(C(=O)NCc2nc(-c3cccc(OC)c3)no2)cc1)S(C)(=O)=O	218393490	SAXFYPKFEPSJOM-UHFFFAOYSA-N	442.497	2.627	30	40	IFEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1	2657431	ABTVJGZQQOTBTR-LJQANCHMSA-N	431.466	2.549	30	40	IFEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	8974532	ZYXNUOOAIYOQDR-ZGNYSXHWSA-N	442.868	2.607	30	40	IFEB	
COCCn1/c(=N/C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9185317	HDAZMQDLHLJEHC-NHFJDJAPSA-N	447.882	2.870	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	13557692	SBLVDECGMACIPU-DQBSXFRDSA-N	430.551	2.535	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	15894564	FSNVEWXSIOZVMV-SRNIZGDFSA-N	444.578	2.794	30	40	IFEB	
CCOc1ccc(/N=C2\SCCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1	23078684	POVKQHXIKLAYPZ-XDOYNYLZSA-N	430.530	2.903	30	40	IFEB	
COc1ccc(/C=C2\Oc3c(cc(CN[C@@H]4CCS(=O)(=O)C4)c(O)c3C)C2=O)cc1	57312228	SFDGWHJEXAKQJT-OSSOMXAKSA-N	429.494	2.602	30	40	IFEB	
COc1c([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc2c(c1OC)OCO2	85409453	YRCYRHKVUCZTMQ-OAHLLOKOSA-N	434.408	2.855	30	40	IFEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	9449936	MIIRLCWGZCGXFZ-ZEYQEJGOSA-N	432.523	2.727	30	40	IFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	12438274	JDUXAOOJCKRNMI-BWORXHKJSA-N	435.502	2.863	30	40	IFEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1	14943862	PGTHVNOOVOQNSQ-LKBUQDJMSA-N	425.437	2.787	30	40	IFEB	
CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(C#N)cc2)cc1OCC	28443516	ZCAWOZYYCXLROK-UHFFFAOYSA-N	426.469	2.637	30	40	IFEB	
COc1ccc(CCn2c(N/N=C(\C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	33396078	RNTIFNRGOPOUIA-CVKSISIWSA-N	432.484	2.511	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)cc2)cc1	96458306	UXQYHGFROMJCGB-DBWZVEGISA-N	446.550	2.548	30	40	IFEB	
O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc(Cl)cc1	102707627	CMPKKJACVUPIKR-ASBLKLPYSA-N	447.896	2.654	30	40	IFEB	
CCOc1ccc(NC(=O)/C(=N/NC(C)(C)C)[C@@H]2C(=O)Nc3ccccc3[S@@]2=O)cc1	104297181	ORMFPHAIBARLKU-PCJWABTASA-N	442.541	2.896	30	40	IFEB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	3318850	GHKGIUSOMXXTQY-UHFFFAOYSA-N	447.538	2.544	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	9580479	KQKCHKUQKBXKAB-FWRKBDRZSA-N	427.507	2.994	30	40	IFEB	
Cc1cc(C(=O)COC(=O)c2ccc(C#N)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	10720438	ISRPCFKQTBUFDJ-UHFFFAOYSA-N	437.477	2.653	30	40	IFEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NCCN3CCOCC3)c(C)c2cc1Cl	20590694	RFCZOTSTNRITMR-UHFFFAOYSA-N	434.920	2.701	30	40	IFEB	
CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	37181241	NXHOQUNDWKPYHV-GOSISDBHSA-N	448.570	2.612	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2)cc1	101305515	VOWLSUKVCZQKBA-QSDHIIRHSA-N	430.551	2.848	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1	101316486	WQTXBCXWLFPVDC-DJKXOVBDSA-N	427.497	2.798	30	40	IFEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1Cl	409218487	VPDQGOBZICBMFJ-AYCSXLNKSA-N	434.901	2.684	30	40	IFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCOC)c2ccccc21	9557145	KVWLCEMIRPRADE-XMMPIXPASA-N	438.455	2.880	30	40	IFEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)cc1	12551630	DMPKECIKJAXJCH-BUVRLJJBSA-N	432.484	2.511	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309824	ZMWWZQMTTBVTHD-XKQFKMPKSA-N	434.583	2.523	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)c(OC)c1	102739383	WMGULATZGCWYNP-MRJHHRETSA-N	448.479	2.807	30	40	IFEB	
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	229771685	JCJPVNDLAAXNEX-HLNIAZEUSA-N	426.421	2.513	30	40	IFEB	biogenic,in-vitro
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccs2)CC1	2421594	ZAYJZVCBMZSHAM-KRWDZBQOSA-N	427.555	2.872	30	40	IFEB	
Cc1ccc2nc([C@@H](C#N)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc(O)c2c1	9086797	IHHQIVHYHHCVTF-SFHVURJKSA-N	436.493	2.918	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1	9581110	HMUDZNXMYCOGQN-XCJAOTHZSA-N	434.514	2.678	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1OC	13689563	ZHEWOMDQLTWSAF-IBGZPJMESA-N	442.516	2.574	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1	20307998	VSNOZGALKHYERD-NRFANRHFSA-N	440.496	2.852	30	40	IFEB	
NC(=O)C1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)CC1	20503287	PEYRUQCLEMUUBG-XMMPIXPASA-N	448.523	2.984	30	40	IFEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@@H]3O[C@@]132	49604882	DHNMRPCDLCFFPI-BNTOVYSLSA-N	428.529	2.563	30	40	IFEB	biogenic
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)cc1	101311990	YFADRBXGIOOYPF-QSDHIIRHSA-N	430.551	2.848	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(OC)c2)cc1	101313333	BVVGGUUUZZZPCU-NJOYMBDGSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)cc1	101314582	NGCHLIXWYRLESD-RRQHQGNBSA-N	448.541	2.987	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316869	NRQXCCORXAWBTA-OBOSGVOCSA-N	437.852	2.874	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318777	NTLHBBKKVOGTTP-SCQYRGFBSA-N	434.514	2.678	30	40	IFEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]21C	118917834	HTJFRKHNCHTUNL-BLONLQRCSA-N	438.948	2.714	30	40	IFEB	
C=CCN(C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccc1	12974549	HFMQZKMKLFRECJ-UHFFFAOYSA-N	439.581	2.701	30	40	IFEB	
N#CCn1c(CN2CCN(C[C@H]3CCCO3)CC2)nc2scc(-c3ccccc3)c2c1=O	22918970	XXGLKCDRTYUWPZ-LJQANCHMSA-N	449.580	2.945	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC	95915241	ULZQMLXVJQUVCC-STWLBSENSA-N	446.550	2.548	30	40	IFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100895817	JDUXAOOJCKRNMI-UFIXSJTLSA-N	435.502	2.863	30	40	IFEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101299879	AVBSOGSGJRMHHK-QZDOXPCSSA-N	429.567	2.597	30	40	IFEB	
COCCn1/c(=N\C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920037	NVNMUQWTRMWGFA-CMKBKQIKSA-N	439.475	2.616	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c1C	102928848	LIIILUDCHYOAGP-ASBZNUFUSA-N	439.512	2.792	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2[C@@H]2C[C@H]3CC[C@H]2C3)cc1	245229125	OASJGAIEBFYNFZ-MCFDPSAYSA-N	434.583	2.523	30	40	IFEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408533025	JBGJAIRNGWKCAM-AWEZNQCLSA-N	444.241	2.837	30	40	IFEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12	2371551	CECJVADONCSHQW-MZJWZYIUSA-N	431.500	2.989	30	40	IFEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCOCC4)ccc3C2=O)c1OC	9042900	ZELNXOHMUYERFJ-NDENLUEZSA-N	425.437	2.558	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1ccc(Cl)cc1Cl)C1CC1	9486445	VYYWZNBJTXOEIM-CGIFUJBVSA-N	432.354	2.834	30	40	IFEB	
C[C@@H]1CCc2ccccc2N1CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	25411293	ADWTXGRJFCAYKS-MRXNPFEDSA-N	426.542	2.937	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CCC4(C[C@]5(C)[C@H]3CC[C@@]21C)OCCO4	253502321	CBVIEVGPVMSOTN-AZDUBGRTSA-N	448.556	2.767	30	40	IFEB	
COc1ccc2nc(C)cc(C(=O)[C@@H](C#N)c3nc(N)nc(=Nc4ccccc4)[nH]3)c2c1	538768514	LAVBQGMWDPWDQV-GOSISDBHSA-N	425.452	2.975	30	40	IFEB	
Cc1c(/C=C2\SC(=S)N(CCC(C)C)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N	2255285	KDRIHODRNXVYPW-BOPFTXTBSA-N	446.598	2.649	30	40	IFEB	
COc1cccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)c1OC	2732649	CXCAYUIJIIVSKR-DJKKODMXSA-N	431.478	2.957	30	40	IFEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@]12C(=O)N(C)c1ccccc12	9926783	RUEFHJCUDIVAIA-YEBMWUKDSA-N	434.448	2.658	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20391290	HJQSTOQLGMWRAR-HXUWFJFHSA-N	425.485	2.629	30	40	IFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3cccc(OC)c3)s2)cc1	23491384	LQOJJJNUTZOCEX-UHFFFAOYSA-N	441.534	2.906	30	40	IFEB	
O=C(NC/C(O)=N/c1nc(C(F)(F)F)n[nH]1)N1CCN(c2cccc(Cl)c2)CC1	72401591	WGKIVBKLBQCULY-UHFFFAOYSA-N	431.806	2.597	30	40	IFEB	
C=CCn1c(C)cc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(OCC)cc2)c1C	9128219	JIDQNRLYOXAXET-UHFFFAOYSA-N	448.541	2.784	30	40	IFEB	
N#Cc1ccsc1NC(=O)COC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2	9128477	AQVFKICOPUEWKD-UHFFFAOYSA-N	430.530	2.760	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1	9425025	AHQRIEKJYPJPAA-FQEVSTJZSA-N	425.437	2.691	30	40	IFEB	
C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)NCCN(C(C)C)C(C)C)c1	12911422	ZATSXSQUMHXXJO-UHFFFAOYSA-N	446.411	2.762	30	40	IFEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318135	NUPXXMIOKWNTNZ-QZDOXPCSSA-N	430.551	2.984	30	40	IFEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OC	409340750	AUKJNYXSQRSIRW-AWEZNQCLSA-N	437.452	2.662	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C(=O)OC)nnc12	3288122	QSSSLCODZOUGES-UHFFFAOYSA-N	449.492	2.748	30	40	IFEB	
N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCO3)nc1SCC(=O)NCC(=O)O	8382616	RCDJAWDGWZLMGX-UHFFFAOYSA-N	439.371	2.661	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9580610	CPSQKZLQTHUIII-ZSBAHVMLSA-N	444.534	2.570	30	40	IFEB	
COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2C)cc1	9850784	VQAWEUQEDDFNJK-DLTPIXJPSA-N	441.465	2.762	30	40	IFEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3ccccc3nc21	13030525	SIBSHSVVSWMFTK-XAYXJRQQSA-N	441.491	2.997	30	40	IFEB	
Cc1ccccc1OCCN(C)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	16147809	CSGKCUSIAKEDLZ-UHFFFAOYSA-N	441.553	2.805	30	40	IFEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1O	18200540	XKFCQPIDEJKFGJ-APPDUMDISA-N	437.477	2.797	30	40	IFEB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225643125	PSRYSTLDYZTJBC-JKIFEVAISA-N	432.336	2.812	30	40	IFEB	
CCOCCCNC(=O)c1csc(Nc2cc([C@H]3CCCN(CC#N)C3)nc(C)n2)n1	585292757	AIBJSXAZUSINAY-INIZCTEOSA-N	443.577	2.845	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c1C	6812745	GAZLKTMKSPVKQW-LJQANCHMSA-N	425.485	2.558	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c1C	9042873	VCRJNAMRARMWPS-HXUWFJFHSA-N	439.512	2.948	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	9487793	MCCRUAQZZGEOSB-XUYQAASISA-N	436.505	2.805	30	40	IFEB	
COc1ccc([C@H]2CC(=NO)C[C@H](c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1	12420585	CZSBFAKQNQVHNY-RTBURBONSA-N	437.452	2.548	30	40	IFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	13727242	HFBRJSJYCCEECT-NRFANRHFSA-N	440.471	2.745	30	40	IFEB	
COc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1S(=O)(=O)N1CCOCC1	222919712	HJTGBMFNPTZEHW-UHFFFAOYSA-N	441.509	2.524	30	40	IFEB	
OCC/N=C(\c1ccc(Cl)cc1)N1CCN(/C(=N/CCO)c2ccc(Cl)cc2)CC1	8893920	VLFIZGXGWXWYGK-CDTUYSNOSA-N	449.382	2.789	30	40	IFEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	9291728	BJHABOOODIGLSJ-NFPAXOPASA-N	430.935	2.505	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)[C@@H]1CCCO1	15894568	OVKZVYYHRRGHMQ-FHDRUWAJSA-N	435.354	2.774	30	40	IFEB	
Cc1cc(N[C@H](Cc2ccccc2)C(=O)NCCC(N)=O)n2c(nc3ccccc32)c1C#N	89598894	RYCMGGMBMCMRAB-HXUWFJFHSA-N	440.507	2.682	30	40	IFEB	
COc1cc(/C=N/c2ccccc2Oc2cc(=O)n(C)c(=O)n2C)cc(OC)c1OC	2255614	HOLCLGOMVMWFNQ-YDZHTSKRSA-N	425.441	2.653	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@]23C(=O)N(C)c2ccccc23)cc1	9557081	VPRBEHSAQDLQFP-VWLOTQADSA-N	448.475	2.607	30	40	IFEB	
Cc1cc(C)c(C(N)=O)c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n1	12689426	MASUBMKKIVHGGR-UHFFFAOYSA-N	426.498	2.608	30	40	IFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1	95483815	RSBNQZLFROQTHP-OAQYLSRUSA-N	442.479	2.903	30	40	IFEB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(CC#N)c4ccccc34)C2=O)c(OC)c1	107698470	WGHZWDVEWGLAID-GZTJUZNOSA-N	430.420	2.848	30	40	IFEB	
Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12	13626308	MBMRVYSYYRNTSA-CVKSISIWSA-N	447.543	2.969	30	40	IFEB	
C=CCN1CCN(C(=O)Cn2cncn2)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19015245	UBLHKTNWQMNDEF-OAQYLSRUSA-N	447.514	2.800	30	40	IFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@](O)(c1ccccc1)C1CCOCC1	575613132	PSGKPKOGJXVBRV-JOCHJYFZSA-N	427.888	2.581	30	40	IFEB	
CCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S	2252960	SJTJCZCIBPJZQE-ATVHPVEESA-N	446.598	2.793	30	40	IFEB	
CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	9489349	OWIQEHVMAYJHRA-GOSISDBHSA-N	439.512	2.692	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9581027	OOQYQIVIKPXZKE-AEPNEWLMSA-N	446.550	2.548	30	40	IFEB	
COc1ccccc1C/N=C\[C@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408537976	YAPDPBMSAIMSKP-SYZMQFJCSA-N	430.258	2.928	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)[C@@H]1CCCO1	15894567	OVKZVYYHRRGHMQ-WPUGDNQHSA-N	435.354	2.774	30	40	IFEB	
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	19015374	ROJVSEUBOFZFRV-FYYLOGMGSA-N	449.526	2.787	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN(C)C)cc1	20310228	WIYJHRZBFYSQOB-HXUWFJFHSA-N	426.469	2.549	30	40	IFEB	
CC[C@@H](C)NC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1	20648176	RHVKKRJJOVNQQX-QGZVFWFLSA-N	431.540	2.672	30	40	IFEB	
CCOC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1	20649894	COUBAAFONYPCNR-UHFFFAOYSA-N	448.523	2.683	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101306716	XMYCMRRKFZRRRF-VAIHUBBGSA-N	430.551	2.535	30	40	IFEB	
COc1ccccc1N(CCC#N)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1	8776779	MPWPAGUFVGAGHJ-UHFFFAOYSA-N	437.525	2.862	30	40	IFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(F)cc1	8920820	CAMXGLYVHVEOFM-NHFXJNLRSA-N	428.435	2.719	30	40	IFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)s1	9241384	CFKWUALGCDTENH-INIZCTEOSA-N	430.486	2.808	30	40	IFEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1	12412964	PGTHVNOOVOQNSQ-RXSFTSLZSA-N	425.437	2.787	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3Cl)n2Cc2ccccc2F)n(C)c1=O	96306649	DHQXYOZRSJSLJN-BHGWPJFGSA-N	440.866	2.721	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]21C	118917835	HTJFRKHNCHTUNL-UDZABEMNSA-N	438.948	2.714	30	40	IFEB	
C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)n1c(=O)c(C#N)c2n(c1=O)CCCCC2	12770596	VVPDEYSQNMSERL-SFHVURJKSA-N	434.540	2.650	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O	13686434	YXTORKQZDJYOAN-LJQANCHMSA-N	433.505	2.925	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	15894398	RMGWVPUCEBTLGP-GZGGRLTQSA-N	448.541	2.890	30	40	IFEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1	16186630	LZTOOGYKAGUULH-SSDVNMTOSA-N	436.432	2.633	30	40	IFEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(O)c2)cc1OC	18198949	RROBNKWMBHUTSR-QKKBWIMNSA-N	433.468	2.999	30	40	IFEB	
C[C@@H](NC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)C(=O)N1CCCCC1	19078902	POFFDPFFNWWZCB-LJQANCHMSA-N	427.508	2.798	30	40	IFEB	
C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	32579289	IGMRXMATOICHOD-AWEZNQCLSA-N	449.964	2.559	30	40	IFEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1OC	34701116	JKDBYJJUBQHZQC-RQZCQDPDSA-N	444.263	2.687	30	40	IFEB	
C[C@H](Oc1ccccc1C#N)C(=O)N(CCNC(=O)[C@@H](C)Oc1ccccc1C#N)C1CC1	58185595	MZZOUBVYQRQEAP-MSOLQXFVSA-N	446.507	2.772	30	40	IFEB	
O=C(NCCc1ccccc1)c1ccc(Cl)c(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1	67342107	YRJIDCOGLMPSQF-ROUUACIJSA-N	449.985	2.802	30	40	IFEB	
CCNC(=S)N/N=C/c1cc(Br)c(O)c(I)c1	109635953	DRRMZRCTWSLPEF-LHHJGKSTSA-N	428.093	2.577	30	40	IFEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1	408729691	IBKNATYQIQWDDT-SRKIZSPNSA-N	449.488	2.741	30	40	IFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br	408797041	FMMMBCNZMCSUFE-XNTDXEJSSA-N	441.237	2.833	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)NC1=S	408902005	JSYYDAZHTNRVEB-SFQUDFHCSA-N	439.468	2.656	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	9008699	RGJWPGLVHQIROW-HOGKFDNTSA-N	436.508	2.758	30	40	IFEB	
C[C@H](C(=O)NCCc1ccc(F)cc1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	27104062	AWXCAWXRKREZTH-MRXNPFEDSA-N	437.475	2.815	30	40	IFEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCOC)ccc1O	102932845	PMUUGRCBEYAIGX-NHFXJNLRSA-N	427.453	2.868	30	40	IFEB	
CC(=O)OCC(=O)[C@]12N=C(C)O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C	252584961	FBHSPRKOSMHSIF-YQZRGZCQSA-N	441.524	2.563	30	40	IFEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	9510457	UZQYWUMCLOYHFA-NPWLIUPYSA-N	432.542	2.708	30	40	IFEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1F	13507021	DCELHIQNWQDETP-NRFANRHFSA-N	427.476	2.963	30	40	IFEB	
C=CCn1c(SCC(=O)Nc2nc(CC(=O)OCC)cs2)nc2ccccc2c1=O	20869549	DARXDQBTSQRQNN-UHFFFAOYSA-N	444.538	2.875	30	40	IFEB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2cccc(C#Cc3cccs3)c2)C[C@H](C)O1	40104558	AWXZNZLHTOYRGK-IRXDYDNUSA-N	447.582	2.708	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	3631425	CNLXETIZSUIMJV-VIZZQPHQSA-N	426.513	2.929	30	40	IFEB	
Cc1cccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)c1	12273838	COEYXNKIDQCRGM-HQTVGPENSA-N	438.512	2.744	30	40	IFEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nccn3-c3cccc(F)c3)CC2)o1	31917454	VGOFQMQOVUZABC-UHFFFAOYSA-N	426.477	2.620	30	40	IFEB	
C#CCOc1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1OC	32099551	SJGUQRMNHXNJMS-WJDWOHSUSA-N	427.254	2.931	30	40	IFEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)[C@H]3[C@H]3O[C@@]132	100744554	GGXUQTMSZWUDNK-CZOMXIQASA-N	438.568	2.793	30	40	IFEB	biogenic
COc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312588	FGGBSRYTZIGAFZ-QNVBTPIISA-N	432.523	2.619	30	40	IFEB	
N#CCCN(C(=O)COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc2c(c1)OCCO2	9284019	AEJSMKBHPOPNGK-UHFFFAOYSA-N	449.463	2.688	30	40	IFEB	
CN(C)c1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9452847	AVBSOGSGJRMHHK-DBWZVEGISA-N	429.567	2.597	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	15894376	TZDPRWVTSHKPBH-XANXLALBSA-N	438.571	2.886	30	40	IFEB	
O=[N+]([O-])c1cccc(/C(O)=N/c2nnc(S(=O)(=O)N3CCc4ccccc43)s2)c1	20486225	AEFYITMGRWOAJV-UHFFFAOYSA-N	431.455	2.834	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ncccn3)CC2)n(Cc2ccccc2)c1C	36451066	YCFRNOZUNWGJTM-UHFFFAOYSA-N	429.528	2.576	30	40	IFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccnc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102928482	AFVIDHPFQWTGFK-JBCNATCCSA-N	446.463	2.561	30	40	IFEB	
C=CCSc1nnc(NC(=O)CN(c2cccc(OCC)c2)S(C)(=O)=O)s1	223785387	ILHYMZXHGWOCSY-UHFFFAOYSA-N	428.561	2.620	30	40	IFEB	
CCCNC(=O)CN1C(=O)S/C(=C\c2cc(Br)ccc2OCC#N)C1=O	409217579	QHVYNKXGMKVXJC-ZROIWOOFSA-N	438.303	2.914	30	40	IFEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1	1431783	PGTHVNOOVOQNSQ-DGCWBMGLSA-N	425.437	2.787	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN(C)C)c1OC	9187724	BCOBGJNFVLKDGY-CFGKVWFZSA-N	426.469	2.836	30	40	IFEB	
N#Cc1c(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)sc2c1CCC2	19630936	DGLCRRVDTRKESC-CYBMUJFWSA-N	440.550	2.908	30	40	IFEB	
N#Cc1c2n(c(=O)n(CC(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)c1=O)CCC2	26494881	FQQCDYJAAUUBJX-HXUWFJFHSA-N	444.516	2.708	30	40	IFEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccc(Br)cc2)N2CCCN32)cc1	100821419	CBMAMNOFCPYNPT-QRVBRYPASA-N	437.297	2.856	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312583	FGGBSRYTZIGAFZ-IVLCKQPMSA-N	432.523	2.619	30	40	IFEB	
N#Cc1ccccc1NC(=O)C(=O)[C@@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21	103011101	UOYBNSKBGIXVEJ-KNQAVFIVSA-N	425.400	2.872	30	40	IFEB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC#N)C1=O	205696580	HZOKAAZXULSMRF-MDWZMJQESA-N	425.260	2.951	30	40	IFEB	
Cc1ccc2nc(N3CCN(Cc4nnnn4Cc4ccc(F)cc4)CC3)c(C#N)cc2c1	13512632	OFOWGQUUSPSRFO-UHFFFAOYSA-N	442.502	2.911	30	40	IFEB	
COc1ccccc1CNC(=O)[C@@H](C)O/N=C1/C(=O)Nc2ccc(Br)cc21	25052040	QGIGWISIASDNJB-LLVKDONJSA-N	432.274	2.835	30	40	IFEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1O	100676643	XXXASMCHIAWNMS-BRJLIKDPSA-N	438.875	2.667	30	40	IFEB	
C#CCn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(S(N)(=O)=O)ccc21	100875709	VDJCJLGTQXMMRA-LNVKXUELSA-N	425.535	2.603	30	40	IFEB	
C#CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c2ccccc21	409232123	NFEPRMIKLBPNCH-CPNJWEJPSA-N	428.448	2.815	30	40	IFEB	
CCOC(=O)c1sc(N/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(C#N)c1C	6547842	GGELWFMWGWAPNJ-GDNBJRDFSA-N	438.465	2.992	30	40	IFEB	
C[C@@H]1CN(S(=O)(=O)CCNC(=O)Nc2cccc(C#Cc3cccs3)c2)C[C@@H](C)O1	40104559	AWXZNZLHTOYRGK-IAGOWNOFSA-N	447.582	2.708	30	40	IFEB	
Cc1oc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1S(=O)(=O)N(C)C	40268131	ZNMJGCYGBLJGEA-UHFFFAOYSA-N	441.513	2.692	30	40	IFEB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C/C(O)=N/c1ccccc1[N+](=O)[O-]	82055765	FUOXXASWOOXXOW-UHFFFAOYSA-N	427.461	2.590	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318456	LMKWQTYCBJLRIX-SBONIWPVSA-N	444.578	2.925	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccncc1	102488060	RSQKGQQVBWQHOW-YDJIHCHBSA-N	441.915	2.879	30	40	IFEB	
Cc1ccc(Nc2nc(N/N=C3/C(=O)Nc4ccccc43)nc(N3CCOCC3)n2)cc1	8872821	SJNFZFJRCSNRRV-UHFFFAOYSA-N	430.472	2.529	30	40	IFEB	
CCCn1c(N/N=C/C(Br)=C\c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	9057659	YTDIWNKGYNVGHV-CONBCKQJSA-N	445.321	2.677	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1	19638182	ZTTUZRARXLILAA-UOXRKKOCSA-N	443.496	2.880	30	40	IFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	19638199	CMYOFWFVLMKEEQ-FOPRYUNUSA-N	443.496	2.967	30	40	IFEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCNC(=O)c3ccncc3)c(C)c12	12894422	ALBYCEVANHICHR-UHFFFAOYSA-N	449.507	2.848	30	40	IFEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)c(OC)c1	13690878	HPJWGNQPJKTYFH-OAQYLSRUSA-N	448.479	2.964	30	40	IFEB	
O=C(N[C@@H]1CCCc2ccccc21)c1ccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1	20618025	OUJULLMAOWUMBC-AABGKKOBSA-N	441.578	2.984	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)cc2)cc1	101305518	VOWLSUKVCZQKBA-QZDOXPCSSA-N	430.551	2.848	30	40	IFEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101311558	YTJDQLNJHNGXSL-INGRWJPNSA-N	435.340	2.990	30	40	IFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1O[C@@H](C)C(=O)O	409406129	PZFJWTVFNGLTTA-KMNSEVKQSA-N	432.860	2.732	30	40	IFEB	
COCCN1C(=O)/C(=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)NC1=S	6288648	GWILPKMRHVYYTB-UDWIEESQSA-N	444.516	2.834	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)c1	8858602	GZQUMOLSNVURTA-NRFANRHFSA-N	440.496	2.897	30	40	IFEB	
COCC/N=C/c1cc(I)cc(I)c1O	13134645	CJYRASXTYRIQKE-AWNIVKPZSA-N	431.011	2.667	30	40	IFEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(OC)c1	59514568	ORXACSZABBHTDD-HZHRSRAPSA-N	435.488	2.915	30	40	IFEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1[C@@H]1CCCN12	100202053	UWZWMUVFZUQWAW-IMIIHFCZSA-N	443.503	2.707	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101307019	MNYIMFIXJMNPHN-AEZKDZDTSA-N	430.551	2.929	30	40	IFEB	
CN(C)CCN1C[C@H]2N(C(=O)c3cccc(C#N)c3)CC[C@]2(c2ccccc2)CCC1=O	306125823	DDBJHNRJKUUGSL-BVAGGSTKSA-N	430.552	2.895	30	40	IFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN(C)C)cc1	13551917	WDVVJBPCYLSYAX-FQEVSTJZSA-N	438.480	2.622	30	40	IFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@@H]4CO)ccc3C2=O)cc1OC	95471282	ODQZNHSGDONSLE-OLIBUNOHSA-N	439.464	2.682	30	40	IFEB	
O=C(O)COc1cccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)c1	409066791	WUKVBWOJDPPCJA-UHFFFAOYSA-N	425.437	2.648	30	40	IFEB	
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409352369	VMNGCBBWTABTIS-LLVKDONJSA-N	446.257	2.687	30	40	IFEB	
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C#N)cc2)c1C	3307025	GYPJLZDJSCXJMD-UHFFFAOYSA-N	426.454	2.981	30	40	IFEB	
N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc3c(c12)C(=O)CN3CCc1ccccc1	13030060	KCZWHFUGSNHWND-UHFFFAOYSA-N	427.512	2.902	30	40	IFEB	
C=C(Cl)COC(=O)[C@H](C)OC(=O)/C(Cl)=C/C(=O)O[C@H](C)C(=O)OCC(=C)Cl	17160740	DUKCIDYLNONMCT-LMNRWEBOSA-N	443.663	2.564	30	40	IFEB	
CSc1ncc(Cl)c(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)n1	32827950	MIMWYNZGVYZCQO-UHFFFAOYSA-N	427.921	2.854	30	40	IFEB	
Cc1oc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N(C)c1ccccc1	40284991	WFFVBMBETYJCSU-UHFFFAOYSA-N	441.513	2.692	30	40	IFEB	
CC(C)n1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3ccccc3nc21	9223014	YRKRSJYRBGZBQM-LHLOQNFPSA-N	427.420	2.572	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	9451673	ZAZHEUGFCJDCFA-NPWLIUPYSA-N	441.534	2.781	30	40	IFEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	9488564	HZZIDQLHJPOTLG-ZSBAHVMLSA-N	446.550	2.513	30	40	IFEB	
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19015237	ZHMZOMONSGPDBX-OFNKIYASSA-N	449.526	2.787	30	40	IFEB	
C=CC(C)(C)[C@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@@H]3C(=O)N12	31160393	IDMNDTVGFAYTCQ-TVVQXOPJSA-N	449.551	2.998	30	40	IFEB	biogenic,in-vitro
CCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	31333867	ITYMTTQVNYAJAA-XGQKBEPLSA-N	448.531	2.857	30	40	IFEB	in-vitro
CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36386232	NXHOQUNDWKPYHV-SFHVURJKSA-N	448.570	2.612	30	40	IFEB	
C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C	61997540	YOBKNLPGHFIFPD-LFIKFTOSSA-N	435.568	2.965	30	40	IFEB	biogenic
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)s1	8827043	PTUPSQGIKBXTRB-SFHVURJKSA-N	445.516	2.810	30	40	IFEB	
COc1cccc(NC(=O)CN2CCN(c3nc(C)c4c(c3C#N)CC(C)(C)OC4)CC2)c1	9186374	APUUBLSRJFNULW-UHFFFAOYSA-N	449.555	2.882	30	40	IFEB	
N#Cc1nc(/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)oc1N1CCOCC1	9303886	AEHPTIDBODCFPY-OQLLNIDSSA-N	430.486	2.923	30	40	IFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1	11913769	VLQVCYPWTCDADF-BEFAXECRSA-N	429.469	2.900	30	40	IFEB	
CCn1c(CCC(N)=O)nnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1	12481364	CYXOMHNAQPYURK-UHFFFAOYSA-N	443.577	2.852	30	40	IFEB	
O=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1	12960414	GRCRANCOSJRHGH-UHFFFAOYSA-N	428.919	2.886	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	17042801	KBDOTTHLMPNWRQ-LLKIIMBPSA-N	444.578	2.577	30	40	IFEB	
Cc1nn(-c2ccc(=O)[nH]n2)c2c1[C@@H](c1ccc(Oc3ncccc3C#N)cc1)CC(=O)N2	36357412	ZICBWDJRHBYLNL-QGZVFWFLSA-N	439.435	2.797	30	40	IFEB	
C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	89444093	YTIFVNYNRJEAKL-UHFFFAOYSA-N	439.877	2.754	30	40	IFEB	
COc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OC	100308245	GBNDADKKVZCDAO-YQMDHOPXSA-N	431.489	2.893	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101304949	KQKCHKUQKBXKAB-SCQYRGFBSA-N	427.507	2.994	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1	101312531	UFENVTWYFKIMOR-CAYDIFKVSA-N	430.551	2.848	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)c(OC)c1	102805841	VWLFCSPWAZTXMN-YDJIHCHBSA-N	427.453	2.786	30	40	IFEB	
C=CCn1c(SCC(=O)NCCCCCC(=O)O)nc2sc3c(c2c1=O)CCC3	1746448	MCYTXPFPKCEWQP-UHFFFAOYSA-N	435.571	2.986	30	40	IFEB	
COCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12	2249902	NSVGMIOMSLZDFQ-UVHMKAGCSA-N	427.468	2.906	30	40	IFEB	
CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1sccc1C#N)C(C)C	9593986	POLVHVSTKRJYII-SFHVURJKSA-N	429.498	2.955	30	40	IFEB	
C/C(=N\CCN1CCOCC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O	95108918	UAUAROVLVYUYIA-FSJBWODESA-N	439.463	2.935	30	40	IFEB	
C#CCOc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1OC	408809781	IADAQAPYFCDIHZ-WQLSENKSSA-N	429.235	2.978	30	40	IFEB	
CC[N+](CC)=C1S[C@H]2CS(=O)(=O)C(Br)(Br)[C@]2(C)S1	3186774	OPFYWMWMGJWRJR-IONNQARKSA-N	438.252	2.874	30	40	IFEB	
C/C=C/Cn1c(N/N=C/C(Br)=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	8926357	GQDDPRNSWSTIRY-BZYYHFIFSA-N	443.305	2.833	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	13557562	RMGWVPUCEBTLGP-SULLEDLUSA-N	448.541	2.890	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1OC	13689565	ZHEWOMDQLTWSAF-LJQANCHMSA-N	442.516	2.574	30	40	IFEB	
C[C@H](O/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)NCc1ccc(F)cc1	15392459	WUSRIZOTHKXNDQ-BGHCKBSUSA-N	430.436	2.626	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C	16946261	FALLPRYNWDEPJE-OAQYLSRUSA-N	440.496	2.858	30	40	IFEB	biogenic
C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	32579261	DHVLHLUPRRNXNZ-IBGZPJMESA-N	443.573	2.542	30	40	IFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1c(F)cccc1Cl)n2CCc1ccccc1	96306633	APGFKGOBEVCDGI-WYMPLXKRSA-N	440.866	2.905	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(OC)c2)cc1	101313341	BVVGGUUUZZZPCU-QZDOXPCSSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1	102742670	BRTURXASRHZFJG-NHFXJNLRSA-N	436.443	2.938	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)s1	102866517	RAURIMRDZXGPBQ-GHNGSUTGSA-N	427.526	2.514	30	40	IFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Cl	408808696	NAFQYKHDCTUMTQ-LFIBNONCSA-N	438.823	2.805	30	40	IFEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)cc(I)c1OC	409330846	NBIJCLPUMYKWNU-UUASQNMZSA-N	436.296	2.893	30	40	IFEB	
N#Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)c1	16842464	OLKZBPNERAFBHG-UHFFFAOYSA-N	431.524	2.556	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1	20218889	JVZDXVRMVIVYFQ-DORXLWPQSA-N	438.480	2.598	30	40	IFEB	
O=C(CCCc1nnc(-c2ccccc2I)o1)/N=C1/NCCS1	64862503	FZRNKMHINYEMHZ-UHFFFAOYSA-N	442.282	2.883	30	40	IFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br	222324782	DLNHTZDDFLKBTB-IJLABXRESA-N	431.286	2.853	30	40	IFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(O)c1	18030797	ZUHUKYOJROICEJ-UOXRKKOCSA-N	443.496	2.965	30	40	IFEB	
C=CCn1c(=N)c(C(=O)NCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc21	101215384	IORXLCPWFWTIOL-UHFFFAOYSA-N	429.480	2.562	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2F)cc1	102888646	JBMWIMATEJRXSG-YDJIHCHBSA-N	429.444	2.655	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2cccc(OC)c2)cc1	102894101	BLYGDCUBVWSYCQ-JBCNATCCSA-N	441.480	2.525	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccc2c(c1)OCCO2	9461412	NTGSPIANPCAKRC-NRFANRHFSA-N	446.463	2.718	30	40	IFEB	
O=C1/C(=C/c2ccccc2OCc2ccccn2)N(CCO)S(=O)(=O)c2ccccc21	12324665	JFYAGSWRIVSISZ-HKWRFOASSA-N	436.489	2.881	30	40	IFEB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O	12865829	LZUHDUWTZZCLRF-ZHRRBRCNSA-N	445.422	2.561	30	40	IFEB	
C#CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21	100875740	ZLEHXPFWXCFNCW-GYHWCHFESA-N	435.530	2.807	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313538	LNAFOSRCYQULOM-YTCPRFGJSA-N	430.551	2.929	30	40	IFEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102892364	SDCRPMXUHZXUPJ-SELCWUDQSA-N	446.843	2.679	30	40	IFEB	
CCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCOC)c2ccccc21	102892779	ZELCODJKSKUHNV-ICDFRGRZSA-N	438.480	2.957	30	40	IFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1Br	222324647	DLNHTZDDFLKBTB-CRIGXHLXSA-N	431.286	2.853	30	40	IFEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OC	408728170	IQDOCRZHPZRIKU-FVXASDCFSA-N	431.286	2.997	30	40	IFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OC(C)=O	409407986	WJRDSUAIRHZYHU-GNTOHDJUSA-N	447.285	2.914	30	40	IFEB	
CC(C)N1CCN(CC#CCOC2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC1	1889098184	VGGSXHUGYSCOPX-UHFFFAOYSA-N	425.499	2.510	30	40	IFEB	
Cc1nc2sccn2c1/C=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	9090760	INWVGDCNUIQYLY-WOJGMQOQSA-N	434.503	2.843	30	40	IFEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1	9283541	LDSARBXJJBOQEQ-UHFFFAOYSA-N	427.482	2.528	30	40	IFEB	
C=CCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br	9310291	OXPVIXCGINDCEZ-UHFFFAOYSA-N	430.052	2.526	30	40	IFEB	
COc1cc(OC)cc([C@@H](NS(=O)(=O)Cc2ccc(C#N)cc2)c2nccn2C)c1	10748992	BXOBUVSOGOJHRC-HXUWFJFHSA-N	426.498	2.518	30	40	IFEB	
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCOCC3)C2=O)c(OC)c1OC	20611150	RNTAGCVOPKQJTR-UNOMPAQXSA-N	427.453	2.866	30	40	IFEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	33936399	PGJRKXDZAYCQCM-BAXPTACRSA-N	427.453	2.591	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1	102438568	BOKRSOQLMLCJBU-HOGKFDNTSA-N	436.508	2.839	30	40	IFEB	
COc1cc([C@H]2NC(=O)N(N)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408732741	YDTBCMRXYXIHNS-HXUWFJFHSA-N	426.429	2.985	30	40	IFEB	
C[C@@H](Oc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O)C(=O)O	409356562	HZGLGESUNKPHCH-SNVBAGLBSA-N	432.230	2.599	30	40	IFEB	
CCc1nc(CNC(=O)c2csc(Nc3cccc([C@@H]4CCCN4CC#N)n3)n2)no1	585295005	XXGSMUUVIVNZEU-HNNXBMFYSA-N	438.517	2.818	30	40	IFEB	
CNS(=O)(=O)c1cccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1	2634764	JMUOVGJNSCBPMA-DEDYPNTBSA-N	428.510	2.632	30	40	IFEB	
Cc1ccc(C(=O)NN2CC(=O)C(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)=C2N)cc1	3211922	OOCRHFJAWVGNSW-UHFFFAOYSA-N	435.465	2.884	30	40	IFEB	
CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OC	8694790	ZMLHDLONTGXHJH-XQNSMLJCSA-N	441.536	2.552	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9451987	IVDOLNLDQFVSJZ-VMDIXPSDSA-N	444.578	2.925	30	40	IFEB	
CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	9489348	OWIQEHVMAYJHRA-SFHVURJKSA-N	439.512	2.692	30	40	IFEB	
CCCCn1c(=O)c(CCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)nc2ccccc21	9512880	BMWFLZCHYBSRQI-QHCPKHFHSA-N	426.517	2.727	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)c1	102735887	KNYYOIVNTWGRKQ-NHFXJNLRSA-N	428.460	2.826	30	40	IFEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCCn1ccnc1	13733683	KLMNZGSQTSXNCK-NRFANRHFSA-N	449.511	2.911	30	40	IFEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCCCC2)c1	15161909	BTEQHQSMSJUUES-UDWIEESQSA-N	432.458	2.944	30	40	IFEB	
Cc1cc(=O)c(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)nn1-c1ccccc1F	16172222	UOXLSLKVTBCOTR-NRFANRHFSA-N	449.461	2.842	30	40	IFEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)NC1CCCCCC1	18760063	LERLTJYSJNFMST-DEOSSOPVSA-N	439.512	2.534	30	40	IFEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1	31245108	XIBBGDKXTODOPT-UHFFFAOYSA-N	435.572	2.995	30	40	IFEB	
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1nccs1	33386119	LOOHQKZKGNSWRU-UHFFFAOYSA-N	444.542	2.841	30	40	IFEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccnc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102803443	RWLZOTUIGRWEKO-JBCNATCCSA-N	429.432	2.870	30	40	IFEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OCC)c2)SC1=S	409211549	NVOKETCWUJVNQG-QGOAFFKASA-N	448.566	2.710	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)c1	101300132	SRXUFPVRMLGELQ-SFEJASTKSA-N	443.594	2.905	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)cc1	102735489	RCIWYLSOEOZJQO-NHFXJNLRSA-N	428.460	2.826	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	8694951	DILPKGUQBXKISU-HXUWFJFHSA-N	442.899	2.956	30	40	IFEB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCCCC3)ccc21	13007936	DGLLEWPFXXLCQV-HSZRJFAPSA-N	431.540	2.832	30	40	IFEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	13562075	VKTHKBNABGMYDG-KOASKHKRSA-N	428.496	2.983	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	102510530	UAHPLTZHDCMUCQ-NHFXJNLRSA-N	439.468	2.895	30	40	IFEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)n[nH]c2C)C(=O)C(=O)N1CCCn1ccnc1	102737416	BGUUKCBCIJRSSC-YDJIHCHBSA-N	435.484	2.744	30	40	IFEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)s1	223479525	YHKDRJURLASRTF-UHFFFAOYSA-N	428.561	2.764	30	40	IFEB	
CCN(C(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12)[C@@H]1CCS(=O)(=O)C1	5981465	XBHXQBFTTFNJIC-OAHLLOKOSA-N	442.566	2.795	30	40	IFEB	
CN(C)c1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	13176205	RJGSQMPEAPIPQW-MFHOCOOASA-N	443.594	2.987	30	40	IFEB	
C[C@@H](c1nnc(SCC(=O)Nc2ccc(C#N)cc2)n1C)N1C(=O)COc2ccccc21	15019041	NGOBIQPTXDUBDO-AWEZNQCLSA-N	448.508	2.904	30	40	IFEB	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc2ccccc2c1	22832367	RLZGQZSFCCMVJM-OAHLLOKOSA-N	437.477	2.560	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	33936368	DWADMOHZQICJOL-JPJOULJCSA-N	429.469	2.577	30	40	IFEB	
C=CCOc1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)c1	408705950	RBBQEEXHTXXOMR-UHFFFAOYSA-N	432.498	2.817	30	40	IFEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1Br	408902525	JAJQEAMZTWLQKT-YRNVUSSQSA-N	439.718	2.927	30	40	IFEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](CC(C)C)C(=O)OC)nc21	3669586	BSIPRKCTCKFJRU-HNNXBMFYSA-N	427.530	2.962	30	40	IFEB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1	9953314	PPWZSYROOGLMTO-UHFFFAOYSA-N	449.532	2.838	30	40	IFEB	
C=CCOc1ccc(C(=O)N2CCC[C@@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)cc1	12232955	XXEYIAUGWGWYHO-DYESRHJHSA-N	427.526	2.834	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313680	QCDVEZLSLHNPQJ-CAYDIFKVSA-N	446.550	2.548	30	40	IFEB	
COc1cc(/C=C2\Oc3c(ccc(O)c3CN3CCOCC3)C2=O)cc(OC)c1OC	9517218	KEZQTKCHTNMRQY-ZDLGFXPLSA-N	427.453	2.866	30	40	IFEB	biogenic
CCOCCCNC(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1	585293758	LVSPCXHHSRDISN-OAHLLOKOSA-N	429.550	2.536	30	40	IFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)C[C@H](O)C(F)(F)F)c1	679694723	VZYAYNKBVZZKCW-SFHVURJKSA-N	442.459	2.717	30	40	IFEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12	2250168	YJQQOWZTEFRJSJ-JFLMPSFJSA-N	445.527	2.881	30	40	IFEB	
O=C(NCc1ccccc1Cl)c1cccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)c1	9860308	UKLDOBYWYSUMER-DLBZAZTESA-N	435.958	2.760	30	40	IFEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	12869684	OPYGUEHXILVUGD-KYYFOFRESA-N	438.568	2.794	30	40	IFEB	biogenic
CN(Cc1ccccc1OC(F)(F)F)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	12977173	DLZYHPZEOXVYRZ-UHFFFAOYSA-N	441.431	2.736	30	40	IFEB	
CN(CC(=O)Nc1cc2c(cc1Cl)OCCCO2)S(=O)(=O)c1ccc(C#N)cc1	13005335	XCGYHVQPTYIHKF-UHFFFAOYSA-N	435.889	2.632	30	40	IFEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(OC(F)F)cc2)c1	6286936	AINOEWVFDLGZRG-RGVLZGJSSA-N	428.486	2.859	30	40	IFEB	
C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)NC1(C#N)CCCCC1	9011453	GYKWPOWFYJJOQQ-OAHLLOKOSA-N	449.463	2.964	30	40	IFEB	
Cc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1	20405361	NDVYQVRCAIFHAF-UHFFFAOYSA-N	435.347	2.844	30	40	IFEB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)COc3ccccc3C#N)C2=O)cc1	33477485	XOMJFBHABODULV-XDHOZWIPSA-N	437.477	2.798	30	40	IFEB	
C=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)[C@@H](Cc2cccc(-c3cccc(F)c3)c2)C1=O	72351420	XLYVBBQMWIDMBM-QFIPXVFZSA-N	446.482	2.658	30	40	IFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2c(C)nn(C)c2C)C(F)(F)F)cc1	84011938	LDNJOWCNPFHWHC-INIZCTEOSA-N	430.452	2.535	30	40	IFEB	
C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)s1	223621908	IMEHFLVAUXRREE-UHFFFAOYSA-N	440.557	2.721	30	40	IFEB	
C=CCNC(=O)c1c(N)n(-c2ccc(N3CCOCC3)cc2)c2nc3ccccc3nc12	2365463	RZJJYPISUXHZLK-UHFFFAOYSA-N	428.496	2.908	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)c1	8996804	UKEMNBMKJJGSOA-LFVOPCPISA-N	428.510	2.511	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	9447082	KYCPVKOQYVEDRL-DWHDYQNESA-N	440.468	2.948	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3sccc3C#N)CC2=O)cc1	9884240	KSYUMAOITMSRPJ-OAHLLOKOSA-N	446.554	2.642	30	40	IFEB	
CCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	12875146	OUCYFHOXWKSTGO-GEZXMJFVSA-N	448.531	2.857	30	40	IFEB	biogenic
CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	13084959	FLWULFVXHPRHPM-HSZRJFAPSA-N	447.539	2.727	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1	20228032	QQKXJPWVJDDBQW-NRFANRHFSA-N	440.496	2.852	30	40	IFEB	
C=CC(C)(C)[C@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	35270688	IDMNDTVGFAYTCQ-PWAJYCBGSA-N	449.551	2.998	30	40	IFEB	biogenic,in-vitro
O=S(=O)(/N=C1/CCCN1)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1	95946766	CZVBJKDJUCSEAW-UHFFFAOYSA-N	447.460	2.977	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(F)cc3)n2CCCc2ccccc2)n(C)c1=O	96306652	DFTNXBYZFTUUEI-MFKUBSTISA-N	434.475	2.652	30	40	IFEB	
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(Br)c1OC	100300249	KAOBUIFRFVRRHR-ZUHFOGPMSA-N	431.286	2.853	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1ccc(Cl)cc1	102527825	KHFACHTVVJFUEG-YDJIHCHBSA-N	441.915	2.879	30	40	IFEB	
CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409408755	ZGLDERLCYAMEEV-GVAFMPQTSA-N	436.249	2.831	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309823	ZMWWZQMTTBVTHD-ZGCMNYTESA-N	434.583	2.523	30	40	IFEB	
O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1	409002458	UZPKHQJLCZCNNV-YDZHTSKRSA-N	429.456	2.797	30	40	IFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OC(C)=O	409405243	NSPVILTZEPVNKB-MGBSGCIJSA-N	447.285	2.914	30	40	IFEB	
CC(C)OCCNC(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1	585294098	OAUXDFKQZOBEIP-HNNXBMFYSA-N	429.550	2.534	30	40	IFEB	
O=C1Oc2ccccc2C(=O)/C1=C\NC1CCN(Cc2nc(O)c3ccccc3n2)CC1	1547201218	ZZQAKRKGYCDEQP-QGOAFFKASA-N	430.464	2.575	30	40	IFEB	
C=CCSc1nc2ccccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	1889139438	DOEGZLYWICSWNK-QGZVFWFLSA-N	434.521	2.793	30	40	IFEB	
CON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCc2ccc(C#N)cc2)c1	9283134	OORMYXUUBDMOBV-UHFFFAOYSA-N	439.287	2.860	30	40	IFEB	
CCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc12	9395858	YYNOKELPFFHMMF-SPLOXXLWSA-N	426.546	2.989	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	9451665	ZAZHEUGFCJDCFA-MMCXBBQTSA-N	441.534	2.781	30	40	IFEB	
O=S(=O)(c1cccc(/N=C/c2cc(Br)ccc2O)c1)N1CCOCC1	12587517	DMDJHAZGMAKAEA-XDHOZWIPSA-N	425.304	2.926	30	40	IFEB	
C=CCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3ccccc3Br)cc2C1=O	12765694	AOVPITCKKZBSAB-UHFFFAOYSA-N	442.269	2.600	30	40	IFEB	
C=Cn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1	13801696	LZNTVNDBYXQWON-UHFFFAOYSA-O	440.888	2.756	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)[C@@H]1CCCO1	15894519	WNIARNRLBVSFSA-ABOIIOPRSA-N	435.354	2.774	30	40	IFEB	
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OCC(=O)O	408928926	GCWYNAQKHSCYIK-ISRHJDGYSA-N	429.292	2.843	30	40	IFEB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O	3593312	VJYKLOHNKJRMDK-IBGZPJMESA-N	427.258	2.726	30	40	IFEB	
Cc1cccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccccc4C#N)n3n2)c1	9569080	LOVCTWHLIVEYBY-UHFFFAOYSA-N	430.493	2.935	30	40	IFEB	
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19015239	ZHMZOMONSGPDBX-REWPJTCUSA-N	449.526	2.787	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC)cc2Br)C(=O)NC1=S	408901782	CDNBQWQWBJQTIO-YRNVUSSQSA-N	425.304	2.669	30	40	IFEB	
Cc1cc(C)c2cc(C#N)c(NCCCNC(=S)NCCCN3CCOCC3)nc2c1	20151316	QTDFRLFUFZHRLA-UHFFFAOYSA-N	440.617	2.712	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1	101300334	HMUDZNXMYCOGQN-UGJKGHESSA-N	434.514	2.678	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1)[C@@H]1CCCO1	8997162	XEVILXMDARFIPW-DLPRYXMGSA-N	435.354	2.774	30	40	IFEB	
CCCn1/c(=N/C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9215858	UDAZXGJPGVCLFS-SZXQPVLSSA-N	427.464	2.989	30	40	IFEB	
COCCCn1/c(=N\C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920096	NEZNNKOJJAYTFJ-HFTWOUSFSA-N	445.454	2.746	30	40	IFEB	
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1	408534910	MWRAQHNEVOMNNM-OAHLLOKOSA-N	444.241	2.837	30	40	IFEB	
CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409342545	GUFZRIJNSWMHTQ-UHFFFAOYSA-N	435.221	2.988	30	40	IFEB	
CC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=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	1569985097	WSNWGUDQZFLDGP-MTJPLQQNSA-N	448.487	2.511	30	40	IFEB	
Cc1ccc(N2C(=O)N(S(=O)(=O)c3ccccc3)C(C)(C)/C2=N\S(C)(=O)=O)cc1	4265276	IKKQEKHIODIKBQ-LVZFUZTISA-N	435.527	2.763	30	40	IFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccccc1	13728038	RPUMTCXZWMFJHC-FQEVSTJZSA-N	435.480	2.662	30	40	IFEB	
CCO/C(O)=N/S(=O)(=O)c1ccc(CCNC(=O)c2cc(OC)ccc2Cl)cc1	51330306	QYMZMWFDTWVZFQ-UHFFFAOYSA-N	440.905	2.960	30	40	IFEB	
C=CCn1c(SCC(=O)N2CCN(C)CC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	57494381	VLBMMZBXOVGLRU-CQSZACIVSA-N	432.615	2.635	30	40	IFEB	
C=CCN1C(=O)[C@@]2(N[C@H](CCSC)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21	100178017	NCNIDYUNYSXZSI-YQYRJILISA-N	427.570	2.541	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccn2)/C1=C(\O)c1cc2ccccc2o1	102708406	HLSOSYFKACLBSY-MOBKVPTQSA-N	447.491	2.972	30	40	IFEB	
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	257346765	GLHQLZDGJTWNGA-ZYUUOKAOSA-N	430.541	2.909	30	40	IFEB	
COc1ccc(CC/N=C(/S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	16277278	IWFUMKVYMJVZLT-UHFFFAOYSA-N	437.562	2.669	30	40	IFEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	17043781	NWFKIRPBGAVVHL-NCUQJHPUSA-N	448.541	2.544	30	40	IFEB	
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N/c1ccc(C(=O)OC)cc1	100233559	VJMGHVFBEZGSSC-XNJQSHTLSA-N	439.493	2.961	30	40	IFEB	
O=C(N[C@H](CSCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	100809110	WWPPRZVDVZUFKD-GOSISDBHSA-N	442.493	2.822	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313519	PWUHOAARLAHRDH-QNWGQDPCSA-N	434.514	2.678	30	40	IFEB	
CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/NC(N)=S)nnc1-c1ccncc1	409188821	AUSTVCZYTHYYGC-KEBDBYFISA-N	428.503	2.587	30	40	IFEB	
N#Cc1cccc(-c2cc(C(=O)N3C[C@@H](C[C@@H]4COCC(=O)N4)c4ccccc43)on2)c1	554640012	GCYLNUMWFWTGIN-QZTJIDSGSA-N	428.448	2.862	30	40	IFEB	
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NCc4ccccn4)cs3)n2)C1	585295046	YIAYWSIIGYLIIL-OAHLLOKOSA-N	434.529	2.705	30	40	IFEB	
C=CCn1c(SCc2nc3ccccc3c(=O)n2CC(N)=O)nnc1C1CCCCC1	8943592	XUSGMMKBSZAZHZ-UHFFFAOYSA-N	438.557	2.999	30	40	IFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	9471115	TUPMFZZNMHTJTM-HXUWFJFHSA-N	425.437	2.778	30	40	IFEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1	9660463	RIJOAQUNZHKWSS-ASSNKEHSSA-N	449.467	2.820	30	40	IFEB	
O=C(NCc1ccc(Cl)cc1)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1	9860318	VAGPZCCQJAGPMD-DLBZAZTESA-N	435.958	2.760	30	40	IFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1	13683027	TXYBZIMWUBUVRA-FQEVSTJZSA-N	442.516	2.574	30	40	IFEB	
C#CCOc1cccc(CN2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)c1	19573162	USXIWOBPRPHNRU-UHFFFAOYSA-N	440.565	2.887	30	40	IFEB	
C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O	250672707	VMWRWVBWIUYXGD-WFBHWFDJSA-N	425.282	2.848	30	40	IFEB	
C(#CCN1CCN(c2ccccc2)CC1)COC1CCN(c2ccc3nccn3n2)CC1	1889214386	JEYKUCVGEUSRES-UHFFFAOYSA-N	430.556	2.540	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1	9008514	ZBNAPGJOVDVACU-NRFANRHFSA-N	440.471	2.745	30	40	IFEB	
CCOCCCn1/c(=N/C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3ccccc3nc21	9210667	NIVJDBQMTHTJFV-XAYXJRQQSA-N	441.491	2.997	30	40	IFEB	
COCCCn1/c(=N\C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102470771	SUFXWIHCJRUVHC-HFTWOUSFSA-N	445.454	2.746	30	40	IFEB	
N#Cc1ccc(COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2Br)cc1	408923248	PDOJCBBDGMRSJI-UHFFFAOYSA-N	442.294	2.814	30	40	IFEB	
Cc1ccc(C)c(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)N2CCCC2)c1	15910334	MLNPJJXRFAVICQ-BDOBOILCSA-N	435.574	2.703	30	40	IFEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1	242701559	WIRKZMYCOSNRFC-NNMXDRDESA-N	445.493	2.817	30	40	IFEB	
CN(CC(=O)Nc1ccnn1Cc1ccccc1Cl)S(=O)(=O)c1ccccc1C#N	12740804	IPNPECGMZVARCU-UHFFFAOYSA-N	443.916	2.716	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1	13482595	COIRAZHAZULBNA-GCKAQTDUSA-N	443.496	2.967	30	40	IFEB	
C[C@@H](NCC(=O)Nc1sc2c(c1C#N)CCCCC2)c1ccc(S(N)(=O)=O)cc1	57355146	IEDRLTLGDZPALK-CYBMUJFWSA-N	432.571	2.825	30	40	IFEB	
N#Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)c1	57485995	MMRAAHBOVJJCJC-UHFFFAOYSA-N	434.452	2.922	30	40	IFEB	
O=[N+]([O-])c1ccc(N/N=C\c2cc(I)c(O)c([N+](=O)[O-])c2)nc1	408749904	JWNGSYRLMVBUSV-WCSRMQSCSA-N	429.130	2.654	30	40	IFEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)NCc3ccco3)nc21	2751109	LWAJOZXUYWVFQX-UHFFFAOYSA-N	437.481	2.710	30	40	IFEB	
CC[N+](CC)=C1S[C@@H]2CS(=O)(=O)C(Br)(Br)[C@@]2(C)S1	3186775	OPFYWMWMGJWRJR-APPZFPTMSA-N	438.252	2.874	30	40	IFEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	9240000	YTJDQLNJHNGXSL-WWTZIWLLSA-N	435.340	2.990	30	40	IFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1cc(OC)ccc1OC	9271672	BVCIRPGNCIKKFE-JBCNATCCSA-N	439.512	2.862	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9450183	FVJZCXGDZDTMSB-DBWZVEGISA-N	428.535	2.733	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	13557694	SBLVDECGMACIPU-ZPTLURPKSA-N	430.551	2.535	30	40	IFEB	
Cc1noc(C)c1C(=O)NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1	19580235	ZFJOWWBWNIWBIR-UHFFFAOYSA-N	436.512	2.643	30	40	IFEB	
Cc1ccc2[nH]c(C)c(CC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c2c1	24859850	WPDVWPSNMRFGLG-UHFFFAOYSA-N	436.537	2.732	30	40	IFEB	
COc1ccccc1NC(=O)C1=C(C)Nc2c(C(N)=O)cnn2[C@H]1c1ccc(C#N)cc1	72332724	PAAVQSXSCYVROT-FQEVSTJZSA-N	428.452	2.790	30	40	IFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1	102931350	BCCVOQYGVCSTBJ-GROYHEBESA-N	443.525	2.530	30	40	IFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)c(OC)c1	103873609	AIWQQJMPGLBHSL-NHFXJNLRSA-N	427.453	2.868	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	9446812	DBVXCUSQQOMQBN-VMDIXPSDSA-N	428.579	2.959	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)n(C2CCCC2)c1C	21306754	RQIIEQPHDAWIES-UHFFFAOYSA-N	442.608	2.563	30	40	IFEB	
CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)[C@@H](C(=O)c2ccccc2)c2nccn2C)cc1	103615022	HOPLHWLDWKBXIN-KVDXNUTJSA-N	437.521	2.919	30	40	IFEB	
N#Cc1cccc(-c2cc(C(=O)N3C[C@H](C[C@H]4COCC(=O)N4)c4ccccc43)on2)c1	554640013	GCYLNUMWFWTGIN-ROUUACIJSA-N	428.448	2.862	30	40	IFEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(C(=O)OC)cc2)N2NN=NC2=N1	1417477	NKUYBFNDJDYSSY-GOSISDBHSA-N	433.424	2.690	30	40	IFEB	
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2356802	LMNIPMXIALIGQB-LJQANCHMSA-N	449.486	2.892	30	40	IFEB	
C=CCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nc2sc(CC)cc2c1=O	3374244	HIHWBMNEHQGFDT-UHFFFAOYSA-N	435.571	2.710	30	40	IFEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1O	59462520	FHLXHZBUIAUEPQ-FYJGNVAPSA-N	436.432	2.512	30	40	IFEB	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2F)C[C@@H](C)O1	59522952	DOGGXGPSLFBNJJ-LEDPUSKWSA-N	436.465	2.978	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c1C	102858747	FKJUQGSRCGUZJH-ASBZNUFUSA-N	446.463	2.830	30	40	IFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC#N	409403163	HAWGAEHXIUPNKN-GVAFMPQTSA-N	430.258	2.501	30	40	IFEB	
CN1CCN(CC#CCOC2CCN(Cc3cc(F)ccc3Br)CC2)CC1	1889122711	IXTVHKQDAFGRKY-UHFFFAOYSA-N	438.385	2.820	30	40	IFEB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cccc(C#N)c1	11242081	LUKGGPMMNUKZSX-INIZCTEOSA-N	441.509	2.529	30	40	IFEB	
CN(C)c1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	13571684	RJGSQMPEAPIPQW-VMDIXPSDSA-N	443.594	2.987	30	40	IFEB	
CCC[C@@H](O)O[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	21999636	AHBITDWKGYOVSC-YAMJVBGGSA-N	432.557	2.556	30	40	IFEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	409006742	KOGVBYGWQKIQAZ-XDHOZWIPSA-N	429.393	2.609	30	40	IFEB	
O=C(COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc(F)c1	409402831	GFULMDCEFVQYEM-WWLNLUSPSA-N	433.439	2.984	30	40	IFEB	
CC(C)n1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3ccccc3nc21	9223029	INHOGJUIJRYCDC-NCELDCMTSA-N	428.408	2.751	30	40	IFEB	
COc1cc2ncc(C#N)c(N3CCC(C(=O)N4CCSCC4)CC3)c2cc1OC	38655010	AMHKTXDMLMHQDY-UHFFFAOYSA-N	426.542	2.915	30	40	IFEB	
COC1CCN(C(=O)c2csc(Nc3nccc([C@@H]4CCCN4CC#N)n3)n2)CC1	585292747	AAZLTMIFBBOYOY-KRWDZBQOSA-N	427.534	2.588	30	40	IFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccc2c(c1)OCCO2	14361282	MJQJJBMHLFNJNS-DEDYPNTBSA-N	432.458	2.597	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	20028938	CNLXETIZSUIMJV-CYFNAFFESA-N	426.513	2.929	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1	101300148	IGPVIQBUMPLRSZ-ANUZPMASSA-N	443.594	2.905	30	40	IFEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O	102518492	HTYFEHCKEIHDCY-NHFXJNLRSA-N	425.437	2.996	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1OC	8904979	UPCYCRDABLMZGR-YDJIHCHBSA-N	428.485	2.979	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3sccc3C#N)CC2=O)cc1	9884242	KSYUMAOITMSRPJ-HNNXBMFYSA-N	446.554	2.642	30	40	IFEB	
CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1	19999649	UZGIONKNXXTVSA-FQEVSTJZSA-N	426.469	2.589	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1	20029181	INNPULHEBQHBNL-HXUWFJFHSA-N	440.496	2.852	30	40	IFEB	
Cn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(O)n2ncc(C#N)c2n1	40127295	SYJIIHNUYZYMIA-UHFFFAOYSA-N	427.877	2.960	30	40	IFEB	
Cc1nc(Nc2nc(C(=O)NC3CCOCC3)cs2)cc(C2CCN(CC#N)CC2)n1	585293563	IXJVPOYMGORLNL-UHFFFAOYSA-N	441.561	2.597	30	40	IFEB	
CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(OCC(N)=O)c1	1531384401	GXDNWGGCLGLMQG-JFLMPSFJSA-N	441.491	2.876	30	40	IFEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)c1	2256618	NHXWXCXEMAUAQW-BMAFUFKNSA-N	444.495	2.966	30	40	IFEB	
N/C(=N\OC(=O)Nc1cccnc1Cl)c1cccc(CS(=O)(=O)c2ccccn2)c1	4285950	DYXZKPVEWHEAPR-UHFFFAOYSA-N	445.888	2.973	30	40	IFEB	
COc1ccc(NS(=O)(=O)c2ccc(NN=C3CCN(C)CC3)c([N+](=O)[O-])c2)cc1	9183544	TXXXMVRPFZJLNF-UHFFFAOYSA-N	433.490	2.898	30	40	IFEB	
Cc1cccn2c(=O)c(/C=N/NC(N)=S)c(Sc3nc4ccccc4s3)nc12	13304883	POLCKDXWLMSWNR-AWQFTUOYSA-N	426.552	2.931	30	40	IFEB	
C[C@@H]1CCc2c(sc(NC(=O)CN[C@H](C)c3ccc(S(N)(=O)=O)cc3)c2C#N)C1	14129662	ALJZTLJOXNNOOA-CHWSQXEVSA-N	432.571	2.681	30	40	IFEB	
C#CCn1/c(=N/C(=O)c2cccc(OCCCC)c2)sc2cc(S(N)(=O)=O)ccc21	100875682	BENYJVRRQSLQEY-LNVKXUELSA-N	443.550	2.903	30	40	IFEB	
Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	101310667	BKXYQYVGRQVFFG-NJOYMBDGSA-N	430.551	2.984	30	40	IFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1cc(OC)c(OC)c(OC)c1	102498564	QUHDLZWLHPVWGU-SELCWUDQSA-N	431.441	2.764	30	40	IFEB	
COc1cccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	102677139	IVDOLNLDQFVSJZ-ANUZPMASSA-N	444.578	2.925	30	40	IFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)c1	6239616	OOHFJHHITBNRDQ-HXUWFJFHSA-N	427.453	2.901	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1	9460794	YFAZCKZYRQFIQT-YDJIHCHBSA-N	440.496	2.696	30	40	IFEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1	15952775	JHKUIAYEGGBCEF-CRAIPNDOSA-N	447.896	2.811	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c(OC)c1	102738840	BXVCGTUEBUZGBR-MRJHHRETSA-N	448.479	2.807	30	40	IFEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225015536	XATXMTXXJSJSBM-UHFFFAOYSA-N	436.442	2.780	30	40	IFEB	
C[C@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c(/C=N/NC(=N)N[N+](=O)[O-])cc1[N+](=O)[O-]	408975502	LDNUNWVUXILLBK-RHJMSYDWSA-N	446.512	2.992	30	40	IFEB	
N#CCn1c(COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O	9390525	IHUAPPVPDGLVIN-UHFFFAOYSA-N	448.523	2.686	30	40	IFEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1	9985316	HKUCSKVQIXUBAM-OAQYLSRUSA-N	429.498	2.699	30	40	IFEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	13506616	OASGTEXGOOMUSD-NRFANRHFSA-N	427.476	2.963	30	40	IFEB	
COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N(C)C1(C#N)CCCCC1	15449508	QPJZBDSLGVGJLB-LJQANCHMSA-N	443.544	2.851	30	40	IFEB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O	31633517	ICHJWCUIUXCCNQ-DEOSSOPVSA-N	442.479	2.767	30	40	IFEB	
CCOC(=O)c1c(O)n(/N=C/c2ccc(F)cc2)n[n+]1CC(=O)c1ccc(Cl)cc1	33436103	XTRWQNKOPSLNBJ-FOKLQQMPSA-O	431.831	2.611	30	40	IFEB	
O=C(N[C@@H](CSc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	100454529	VSLRVFRDBZJFLF-KRWDZBQOSA-N	428.466	2.681	30	40	IFEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1	102743700	IVOKPFFPOWDHBI-WOOAAIBNSA-N	446.887	2.696	30	40	IFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccn2)/C1=C(\O)c1ccc2c(c1)OCCO2	102895950	XWSIHZJGBZGANT-JBCNATCCSA-N	446.463	2.561	30	40	IFEB	
COC(=O)COc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1	409409260	UVBVLTFJQZESNM-BSWISCRUSA-N	447.491	2.787	30	40	IFEB	
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)cc1	54333077	OVDFVJHXBIYFMX-WMEYIKMASA-N	441.505	2.959	30	40	IFEB	
CCS(=O)(=O)NCCc1ccc(S(=O)(=O)/N=C(\O)CCCc2ccccc2)s1	95456183	ATYAVCUUMJUEBS-UHFFFAOYSA-N	444.600	2.898	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9108692	HPATULBCWHYNJC-GOSISDBHSA-N	426.381	2.656	30	40	IFEB	
N#CCSc1ccccc1NC(=O)CSc1nnc(N2CCOCC2)n1C1CC1	11377239	SZNMRXGHKKNRJP-UHFFFAOYSA-N	430.559	2.796	30	40	IFEB	
N#CCCn1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c(-c2ccc(Cl)cc2)n1	12558439	MCXJONHUKLMUGB-SCDDIDHTSA-N	430.877	2.513	30	40	IFEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20057337	LCOUHUVYONTCAD-FQEVSTJZSA-N	426.469	2.589	30	40	IFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	20291852	WSKFVIVEWKCPEU-OAQYLSRUSA-N	438.480	2.693	30	40	IFEB	
CCOC(=O)c1c(NS(=O)(=O)c2cc(F)ccc2Cl)c(C#N)cn1CCOC	97164875	FVKIVLWSAZRGDQ-UHFFFAOYSA-N	429.857	2.776	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC	101310972	ULZQMLXVJQUVCC-VAYKLRKYSA-N	446.550	2.548	30	40	IFEB	
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)CSCC(=O)O	253498586	BISACJKFFWCVNW-NOERLYEASA-N	436.570	2.607	30	40	IFEB	biogenic
COCCCn1/c(=N/C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9165207	IBMZLBSRJHLLIK-SGWCAAJKSA-N	445.454	2.746	30	40	IFEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OCC)cc3)cc2)C1	9231924	PPKGGXYIEXTLKG-QGZVFWFLSA-N	437.496	2.758	30	40	IFEB	
N#Cc1cnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc1N	9295619	WBUQPRLOUUYGKM-UHFFFAOYSA-N	438.435	2.517	30	40	IFEB	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	9370572	QYNUVQAZGPIIFS-GOSISDBHSA-N	443.843	2.963	30	40	IFEB	
COc1ccc([C@H]2CCCCCN2C(=O)CNS(=O)(=O)c2ccccc2C#N)cc1	12751233	OMOSDGSHNXRKEY-HXUWFJFHSA-N	427.526	2.989	30	40	IFEB	
CCOC(=O)Cc1nnc(SCC(=O)[C@@H](C#N)c2nc(C)cs2)n1Cc1ccco1	23936166	HVUMODFJWVXKRS-CQSZACIVSA-N	445.526	2.759	30	40	IFEB	
Cc1nc(C/C(N)=N/OCC(=O)Nc2cccc(I)c2)cs1	40155647	DUMYXLMWKMLTFW-UHFFFAOYSA-N	430.271	2.526	30	40	IFEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)ccc21	100874968	JSUZAPVFRQUCDQ-MRCUWXFGSA-N	431.539	2.889	30	40	IFEB	
CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)ccc1OCC(N)=O	135847520	ZFFKJDLSWLBJIV-BNEJKQFASA-N	432.527	2.781	30	40	IFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)cc1	9125021	UTSJZNBJCSHWQK-UHFFFAOYSA-N	429.450	2.623	30	40	IFEB	
COc1ccccc1CN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	9449457	KEGFKXAFCACSJZ-YOLHHWNVSA-N	448.541	2.674	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)cc2)cc1	13176195	UXQYHGFROMJCGB-YTCPRFGJSA-N	446.550	2.548	30	40	IFEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1cccnc1	20310151	XSZVLKNQOFMZGX-FQEVSTJZSA-N	425.485	2.716	30	40	IFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(OC[C@H]2CCCO2)cc1	35421649	CKWOUGLYCYSSFT-LJQANCHMSA-N	443.525	2.967	30	40	IFEB	
CCc1ccc(C2=NN/C(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)cc1	89284810	XMGGGEQGOOUXIE-UHFFFAOYSA-N	444.582	2.998	30	40	IFEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@H]1C2	100744457	OPYGUEHXILVUGD-FOBJLFTOSA-N	438.568	2.794	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1F	102743396	JCIRFMWIUCSWNF-NHFXJNLRSA-N	428.460	2.826	30	40	IFEB	
CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC[C@@H](Oc3cc(C#N)ccn3)C2)cc1	575614165	XECWWCOMIDKSKT-LJQANCHMSA-N	427.526	2.748	30	40	IFEB	
O=C1Nc2ccccc2/C1=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1	59489822	RDBHTBFAYIVZBK-UHFFFAOYSA-N	429.458	2.538	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101634937	GMXGKUIUZPUYLI-FSTHNEONSA-N	430.551	2.751	30	40	IFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(OC(C)C)c1	102737266	YJEMUYKNQZPHEA-MRJHHRETSA-N	440.544	2.807	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)NCCc1ccccc1	409347010	PHQAPPYJELVYQQ-UHFFFAOYSA-N	435.553	2.845	30	40	IFEB	
N#Cc1ccc(C(=O)N(c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C2CCCC2)cc1	9738935	IWYFEPSKCOLMEM-UHFFFAOYSA-N	429.480	2.628	30	40	IFEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccccc3F)nc(N3CCOCC3)n2)cc1	14920798	OWFQDTNZRBLXOX-LPYMAVHISA-N	438.423	2.945	30	40	IFEB	
N#CC1(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CCCCCC1	84350916	FDYBYASBSCGVGP-UHFFFAOYSA-N	425.938	2.707	30	40	IFEB	
O=C1C(=C2N[C@@H](c3ccccn3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)C(=O)c2ccccc21	100326824	ZRFQVLCSKNLVJP-SBHAEUEKSA-N	435.439	2.865	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245319130	ZMWWZQMTTBVTHD-RPLXGMFSSA-N	434.583	2.523	30	40	IFEB	
C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408568907	VEBBCLCKVOSRRS-STCFVSJZSA-N	433.464	2.762	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2c(NCCCOCC)nc3ccccn3c2=O)SC1=S	2194443	IYUALSQBODLMGN-SQFISAMPSA-N	430.555	2.920	30	40	IFEB	
C=CCn1c(SCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)nnc1-c1ccccc1	9630692	JORXIJLDJJJFTL-SFHVURJKSA-N	436.493	2.706	30	40	IFEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCN(C)C	20219246	SJDFHSZTXHIGKO-OAQYLSRUSA-N	438.480	2.606	30	40	IFEB	
CC(=O)OCC(=O)[C@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	22005570	FBHSPRKOSMHSIF-YHSXULGKSA-N	441.524	2.563	30	40	IFEB	biogenic
Cn1c(COc2ccccc2Cl)nnc1SCc1cc(O)n2ncc(C#N)c2n1	40127287	JECLSHFATPEXLU-UHFFFAOYSA-N	427.877	2.960	30	40	IFEB	
C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408568913	VEBBCLCKVOSRRS-ZFIHGSKBSA-N	433.464	2.762	30	40	IFEB	
CCC[C@@H]1O[C]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1560410760	NGJDGMBOUYFQSI-JUHTZISJSA-N	429.533	2.880	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	3094373	YBDCYJWPEVIIMG-HXUWFJFHSA-N	431.485	2.870	30	40	IFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	9177981	APTIKLOIFGANAM-LFVOPCPISA-N	441.553	2.822	30	40	IFEB	
CN(C)c1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9510544	BNUGARDWMKBROQ-NCCQTLTRSA-N	447.557	2.736	30	40	IFEB	
Cc1c(-n2cc(C(=O)c3cc(F)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C	13140055	PRJATLHOPVWDCL-UHFFFAOYSA-N	444.422	2.583	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCCC)cc1)S(C)(=O)=O	22390747	SPTNWIQGQGEMDO-UHFFFAOYSA-N	445.541	2.796	30	40	IFEB	
C=CCn1c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)nnc1-c1ccncc1	24972122	LPLFWXLRUCBQCS-UHFFFAOYSA-N	445.570	2.948	30	40	IFEB	
C#CCOc1cccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c1	31807505	LNPALUHALOTUGM-GOSISDBHSA-N	431.481	2.634	30	40	IFEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC(=O)O	34720873	YKEXFSYUKXYRNE-FXBPXSCXSA-N	425.195	2.670	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2OC)cc1	101306804	ZYNJOSQETDSJRM-FGRRUMEVSA-N	446.550	2.548	30	40	IFEB	
COCCn1/c(=N\C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102759593	BJEXDQNLYMRSLD-SLMZUGIISA-N	441.491	2.834	30	40	IFEB	
COCCCn1/c(=N\C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102903169	GUCDKVVHQJONTO-SLMZUGIISA-N	441.491	2.915	30	40	IFEB	
CC/N=C1\S/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)N1CC	408854366	DGOSBQCSVNLQPG-NMSSZPRHSA-N	426.542	2.812	30	40	IFEB	
C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2CC=C)CCCC4)CC1	12321697	GGONNHHLLYSHKZ-UHFFFAOYSA-N	429.615	2.705	30	40	IFEB	
C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1OCC	33765564	KDEYKUUSILCXKS-UYRXBGFRSA-N	439.493	2.551	30	40	IFEB	
CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c[nH]c2c1	36358465	HLAQGBKNXYGFAB-OAQYLSRUSA-N	446.511	2.977	30	40	IFEB	
COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)cc1	57426602	BLQFYMIXIMIBQT-UHFFFAOYSA-N	446.488	2.792	30	40	IFEB	
CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	85210717	TZFZVQNBXVBQDC-DGRLEXMWSA-N	436.520	2.643	30	40	IFEB	biogenic
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)c1OC	102731920	HWJZMNXEPHRPRL-LFVOPCPISA-N	428.485	2.979	30	40	IFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1ccccc1	409403223	HEHZNHDDABWLEV-BSWISCRUSA-N	445.475	2.854	30	40	IFEB	
N#CCS(=O)(=O)Cc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1	12802733	MJHYDNJAGNJJNU-IBGZPJMESA-N	426.494	2.873	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)c1	13470749	HIINIEARFCEUDT-HXUWFJFHSA-N	426.469	2.549	30	40	IFEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCn1ccnc1	13727388	ADEHNAQJNATPAX-FQEVSTJZSA-N	435.484	2.900	30	40	IFEB	
O=C(Cc1csc(-c2cccnc2)n1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	14128918	CHBCCVYPPWLBMA-UHFFFAOYSA-N	441.538	2.857	30	40	IFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)cc1	22296624	ZJIFDMVJNSCWET-HZPDHXFCSA-N	446.598	2.785	30	40	IFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	8921961	ILQHVXQKHGKIQS-HXUWFJFHSA-N	449.467	2.691	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)c1	13470760	JNJKDYHNACKWPJ-FQEVSTJZSA-N	426.469	2.507	30	40	IFEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21	17083404	JUYMPBVGBLEAGS-LJQANCHMSA-N	429.226	2.798	30	40	IFEB	
C=CCc1c(OCC(=O)NCc2ccc(OC)c(OC)c2)ccc2nc3n(c(=O)c12)CCC3	20762986	BRKJDLNHLJJBKC-UHFFFAOYSA-N	449.507	2.784	30	40	IFEB	biogenic
CC(=O)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409355056	BGOASCBKTTYIFM-UHFFFAOYSA-N	447.201	2.580	30	40	IFEB	
CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC)C3)c1	9762049	JEZJZMQKWGWKPN-UHFFFAOYSA-N	433.511	2.790	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1F	13726161	RNENADPGJJAQSR-IBGZPJMESA-N	446.500	2.806	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	32507259	KBGAMNOFRCXAQC-YTCPRFGJSA-N	430.551	2.848	30	40	IFEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317013	LEWICOHIROBBTQ-ZXYRZGOHSA-N	438.571	2.668	30	40	IFEB	
C=CCn1c(SCC(=O)OCC)nc2cc(C(=O)NCc3ccco3)ccc2c1=O	3052124	BDAXQGSFACGBBX-UHFFFAOYSA-N	427.482	2.761	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9488658	OGKDJDBZHHLSSU-MMCXBBQTSA-N	446.525	2.872	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	9579652	XMEWTNZMACLBMM-QFKKMDGZSA-N	434.514	2.678	30	40	IFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2cccc(F)c2)cc1	11913819	CQEBZHOCTPGBKP-IEBWSBKVSA-N	429.469	2.900	30	40	IFEB	
CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)NCCC(=O)O)cc2)ccc1OC	13062815	SPIKBJULWVVBNV-ONNFQVAWSA-N	433.482	2.743	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1	20218891	JVZDXVRMVIVYFQ-VQKOGROQSA-N	438.480	2.598	30	40	IFEB	
C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)N4CCC(C(N)=O)CC4)c3)c(=O)c2c1	20728759	JOMMVSHKCFBSDE-UHFFFAOYSA-N	446.507	2.596	30	40	IFEB	
CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)Nc2ccc(C#N)c(Cl)c2)CC1	58279568	BEUMNNPTEZSGRA-UHFFFAOYSA-N	439.969	2.870	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccccc2F)cc1	102888645	JBMWIMATEJRXSG-NHFXJNLRSA-N	429.444	2.655	30	40	IFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br	105182528	MYSVMRLEHWWEFQ-YZINSUNXSA-N	431.286	2.997	30	40	IFEB	
Cc1cc(C)n(-c2cc(OCC3CCN(c4nc5c(cc4C#N)COCC5)CC3)ncn2)n1	1775970124	CHZUDVURPCHLRY-UHFFFAOYSA-N	445.527	2.914	30	40	IFEB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1sc2c(c1C#N)CCC2	2650546	GDEMZMDGBKABGE-UHFFFAOYSA-N	440.525	2.779	30	40	IFEB	
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCCC3)ccc21	9135542	LDLOHFNKAUQRGC-HSZRJFAPSA-N	431.540	2.832	30	40	IFEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	12869691	OPYGUEHXILVUGD-VPFAPWQOSA-N	438.568	2.794	30	40	IFEB	biogenic
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1	13554586	XNIUUHWTDJCDGW-NPWLIUPYSA-N	448.541	2.674	30	40	IFEB	
CCC[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	36377946	VOVIALXJUBGFJZ-RHTRBPCBSA-N	430.541	2.717	30	40	IFEB	
O=c1c2c3c(sc2ncn1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)CCCC3	4106483	RTDGNXVMEKQYQE-FSJBWODESA-N	439.497	2.964	30	40	IFEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCOCCO	8438672	DAOFUPZOYFRUIZ-IBGZPJMESA-N	431.872	2.936	30	40	IFEB	
C[C@H]1CCc2c(sc(NC(=O)CN[C@@H](C)c3ccc(S(N)(=O)=O)cc3)c2C#N)C1	14129661	ALJZTLJOXNNOOA-STQMWFEESA-N	432.571	2.681	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	15894493	MNYIMFIXJMNPHN-IBSNTXEOSA-N	430.551	2.929	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1c(C)cc(C)cc1C)S(C)(=O)=O	22390743	YKKMFOAEHPMSJL-UHFFFAOYSA-N	429.542	2.932	30	40	IFEB	
N#Cc1c(F)cccc1NCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1	32934475	VPDNDSCUHZTEMX-UHFFFAOYSA-N	433.465	2.914	30	40	IFEB	
O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)occ1OC/C(O)=N/C[C@H]1CCCO1	56949838	ZAOASJGWJGIVOJ-LJQANCHMSA-N	445.491	2.615	30	40	IFEB	
COc1cc(OC)c(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310235	GPZILJXGZXXNNX-QNCGUBEYSA-N	432.951	2.615	30	40	IFEB	
COc1cc(C#N)ccc1OCC(=O)NCC(=O)Nc1ccc(Br)cc1C	8987947	RFUUFFFKIBUMKJ-UHFFFAOYSA-N	432.274	2.772	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c1C	9007495	XOEUJWURKBSCSD-SFHVURJKSA-N	429.473	2.541	30	40	IFEB	
N#CCCn1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)c(-c2ccc(Cl)cc2)n1	9090534	MCXJONHUKLMUGB-SLSPDHCBSA-N	430.877	2.513	30	40	IFEB	
C[C@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	9823417	LDXINCOEBJCHIE-LJQANCHMSA-N	427.258	2.726	30	40	IFEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1O	222321726	JURNQTMTOUVBQE-XABMSVELSA-N	431.286	2.940	30	40	IFEB	
C#CCOc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409401217	AQNJIDWCLKSAHL-GNTOHDJUSA-N	429.270	2.611	30	40	IFEB	
CC(=O)Nc1ccc(C2=NN/C(=N\c3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1	9490979	FRWUUIXIPUZZSW-UHFFFAOYSA-N	431.543	2.624	30	40	IFEB	
Cc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	12180931	BUFISGHYZHKMEO-UOOAFGRTSA-N	431.495	2.818	30	40	IFEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1	15952777	JHKUIAYEGGBCEF-MAUKXSAKSA-N	447.896	2.811	30	40	IFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1	32885692	IYEMKDZEXNMSGZ-CHWSQXEVSA-N	429.546	2.500	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101313544	LNAFOSRCYQULOM-QSDHIIRHSA-N	430.551	2.929	30	40	IFEB	
CCCCCCC[C@@]1(C)NC(=O)N(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)C1=O	102818017	VWQFERGHZVAGRX-HXUWFJFHSA-N	438.550	2.682	30	40	IFEB	
C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccccc1C(=O)OC	6147795	GXTHYMCWKDEMFV-UHFFFAOYSA-N	444.542	2.611	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	8996882	ORBHBZJOGFSICS-MOBKVPTQSA-N	436.508	2.839	30	40	IFEB	
C=CCOc1ccc(C(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)cc1OC	59419260	UIZRSHUCCKIYGG-UHFFFAOYSA-N	435.524	2.607	30	40	IFEB	
N#Cc1cc(NC(=O)[C@@H]2CC(c3cc(F)ccc3F)=NO2)ccc1N1CCC(O)CC1	79067099	ZXCRGVAFPXGWFD-NRFANRHFSA-N	426.423	2.929	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)c1C	102528909	BKFVZTVMMCPPNB-WENBPLFZSA-N	443.475	2.541	30	40	IFEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)OCC)c(OCC)c1	107932046	SRHBHMYDOAITKP-DJKKODMXSA-N	432.340	2.608	30	40	IFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4CO)ccc3C2=O)c(OC)c1	8877376	ZSIWRRRKOWLNIC-HNJRTNGCSA-N	439.464	2.682	30	40	IFEB	biogenic
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4)n(C[C@H]4CCCO4)c3nc12	9222368	SRHXCYYUGXKIHH-JWYWCWIRSA-N	439.475	2.749	30	40	IFEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)[C@@H](c2ccccc2)N1c1cccc(S(N)(=O)=O)c1	9511653	HQTOTZASWINJRE-HXUWFJFHSA-N	445.504	2.668	30	40	IFEB	
O=C(Cc1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	14622553	LVORELNAOMSZTJ-UHFFFAOYSA-N	443.525	2.890	30	40	IFEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101300092	RJGSQMPEAPIPQW-SBONIWPVSA-N	443.594	2.987	30	40	IFEB	
O=C(O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408751443	ZLURGOFJVOLDTI-FMQZQXMHSA-N	442.169	2.504	30	40	IFEB	
FC(F)(F)COCCOB(OCCOCC(F)(F)F)OCCOCC(F)(F)F	1083812895	LECIYIUOJRDVCD-UHFFFAOYSA-N	440.064	2.758	30	40	IFEB	
N#C/C(=N\Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1nc2ccccc2[nH]1	9090778	JDJZTEBAIYOYCX-XIEYBQDHSA-N	444.904	2.577	30	40	IFEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	9449931	MIIRLCWGZCGXFZ-HFJCDAHVSA-N	432.523	2.727	30	40	IFEB	
N#Cc1c(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)sc2c1CCCC2	9986752	HVKORXRRBDZMKH-UHFFFAOYSA-N	448.504	2.899	30	40	IFEB	
COc1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN([C@H]2CCS(=O)(=O)C2)C4)cc1	12442610	FIGRAVOAFORHCH-OBLBUWMUSA-N	441.505	2.959	30	40	IFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C[C@@H]1Sc2ccccc2NC1=O	13146466	KANSPZPKSRSFKM-AWEZNQCLSA-N	431.495	2.925	30	40	IFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C(=O)Nc2ccccc2)c2ccccc2)cc1	40115328	FQOLYQRJNWJJDI-JOCHJYFZSA-N	447.516	2.708	30	40	IFEB	
CC(C)OCCNC(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1	585294099	OAUXDFKQZOBEIP-OAHLLOKOSA-N	429.550	2.534	30	40	IFEB	
CCCCNC1=C(NS(=O)(=O)c2ccc(NC(C)=O)cc2)C(=O)c2ccccc2C1=O	9090504	NCVMXTLLFYRHSL-UHFFFAOYSA-N	441.509	2.604	30	40	IFEB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)[C@@H](C)Oc3ccc(C#N)cc3)CC2)cc1	11000481	BHLAETYGDADKLC-GOSISDBHSA-N	427.526	2.557	30	40	IFEB	
CCCCc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	11907333	LKOQVKSXEYLCFN-DKYWCIHHSA-N	438.571	2.886	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304329	XALBKCZGXGTXJN-AUSANRGPSA-N	432.523	2.619	30	40	IFEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101317011	LEWICOHIROBBTQ-BUNKOAGESA-N	438.571	2.668	30	40	IFEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	408704247	LGUJJQVDHMSNKT-HNNXBMFYSA-N	432.498	2.816	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	9449495	PYRYQNICPQAOSV-ZMXPYHLOSA-N	434.514	2.895	30	40	IFEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	12561277	GYYPXRKEMFJTGD-KEBDBYFISA-N	434.865	2.836	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	35877038	RMGWVPUCEBTLGP-CNZHELRWSA-N	448.541	2.890	30	40	IFEB	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCc2ccc3c(c2)OCO3)c1	102787096	RJLFPQMYEHSMSK-BSYVCWPDSA-N	429.498	2.799	30	40	IFEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O	110418961	JCYMQLQBIHTTSG-YBEGLDIGSA-N	426.425	2.992	30	40	IFEB	
Cc1cc(Nc2nc(C(=O)NCCOC(C)C)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585294696	UCSRWYHCMCLWAH-INIZCTEOSA-N	443.577	2.843	30	40	IFEB	
C=CCN(CC(=O)N1CCCc2cc(OC)ccc21)S(=O)(=O)c1ccc(OC)cc1	58476372	VCMLUBCDIJSRRN-UHFFFAOYSA-N	430.526	2.860	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1	97968466	IGPVIQBUMPLRSZ-SBONIWPVSA-N	443.594	2.905	30	40	IFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101309918	DDEYLNXZTKOVSD-CKVSNKFESA-N	430.551	2.984	30	40	IFEB	
CC(C)(C)P(=NC(=S)N/N=C/c1cccnc1)(N1CCOCC1)N1CCOCC1	9144439	WRGWHEUDGIXVOE-LTGZKZEYSA-N	438.538	2.784	30	40	IFEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1	9186727	GTDSUVHGKREZPF-NHFXJNLRSA-N	428.460	2.871	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1)c1cccs1	20081928	DOGLQFPTBTXKFR-LJQANCHMSA-N	428.510	2.754	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1	101316490	VQYOKPAOCCSANK-JLBUNGTFSA-N	431.460	2.628	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9488660	OGKDJDBZHHLSSU-NCCQTLTRSA-N	446.525	2.872	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(OC)c2)cc1	9580889	BVVGGUUUZZZPCU-ZPTLURPKSA-N	446.550	2.548	30	40	IFEB	
COc1c(O)ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)c1[N+](=O)[O-]	408721075	KBPOTIOXWHQWQA-UFFVCSGVSA-N	442.411	2.889	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccncc1	8827339	FOBARKVGJFOORI-FQEVSTJZSA-N	425.460	2.521	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	9579505	ZZFYXUMJVVZPPL-DJCGZYENSA-N	438.571	2.886	30	40	IFEB	
COC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C#N)C1	12361187	OWPPDFKGWSCEDS-UHFFFAOYSA-N	438.465	2.650	30	40	IFEB	
C#CCn1/c(=N/C(=O)c2ccc(N(CC)CC)cc2)sc2cc(S(N)(=O)=O)ccc21	100875757	WCJCCHSINYPIQQ-LNVKXUELSA-N	442.566	2.571	30	40	IFEB	
CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-]	409409806	XFTQTOILJOGPIA-FCIDVOKBSA-N	434.246	2.897	30	40	IFEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC	3659439	UCSXCYUGLSNFHF-CPNJWEJPSA-N	433.464	2.937	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	4454151	WQTXBCXWLFPVDC-ADLFWFRXSA-N	427.497	2.798	30	40	IFEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1	9660466	RIJOAQUNZHKWSS-YEJXKQKISA-N	449.467	2.820	30	40	IFEB	
C=CCN1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S	102823197	GFSQQTRIILEMIE-JMRXEAOASA-N	428.539	2.673	30	40	IFEB	
C=CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC=C)c5ccccc54)c(=O)n3n2)cc1	3650884	XNBWRQDTJCEIOU-VXPUYCOJSA-N	442.500	2.833	30	40	IFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc2c(c1)OCO2	4624847	KZWIGPYSXCKUMT-ZQBYOIRZSA-N	441.480	2.980	30	40	IFEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1	8858475	YZORMUALSPVQFU-NRFANRHFSA-N	440.496	2.979	30	40	IFEB	
N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9404623	DGWPHXRYWSFXJP-UHFFFAOYSA-N	431.539	2.966	30	40	IFEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)c(OC)c1	9451842	INHRLDFYRNEESJ-RIFXBLHOSA-N	440.587	2.737	30	40	IFEB	
COc1cc2nc(NC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)sc2cc1OC	12745187	CGDACOAGBIAUIT-UHFFFAOYSA-N	446.510	2.758	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	13556464	MCCRUAQZZGEOSB-WCJNNELISA-N	436.505	2.805	30	40	IFEB	
Cc1cc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)CC2)no1	22801002	KOKVBBLVVHJPRV-UHFFFAOYSA-N	436.516	2.671	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(C)cc2)cc1	101301659	XTUQXJZAONZVGJ-LPDJZZSPSA-N	444.578	2.843	30	40	IFEB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(C=O)NC(=O)OC(C)(C)C	218209543	PSRYSTLDYZTJBC-CPUCHLNUSA-N	432.336	2.812	30	40	IFEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OC)c1O	409237955	KNGVLYVXJZBNPT-GZTJUZNOSA-N	437.452	2.669	30	40	IFEB	
C=C1C(=O)[C@@]23[C@@H](OC)C[C@H]4[C@@]5(CCC[C@@]4(C)COC5)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3OC(C)=O	4268222	OTAAGBPKAGIQGL-HULQLLDOSA-N	446.540	2.853	30	40	IFEB	
Cc1ccccc1NC(=O)COc1ccccc1/C=C1\S/C(=N/CC(=O)O)NC1=O	12580397	OHVRQCURVMHGBC-YVLHZVERSA-N	425.466	2.657	30	40	IFEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@H]3CCS(=O)(=O)C3)c(C)c2cc1Cl	13655412	OTVDFFCNYFEAER-ZDUSSCGKSA-N	439.917	2.556	30	40	IFEB	
Cc1cccc(C)c1NC(=O)CN(CC(=O)NCCC#N)CC(=O)Nc1c(C)cccc1C	22011054	GFQDUMJNFDDJIX-UHFFFAOYSA-N	449.555	2.829	30	40	IFEB	
C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)N1CCOCC1	32579550	NRFPINUSRODQEK-UHFFFAOYSA-N	428.558	2.873	30	40	IFEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101311556	YTJDQLNJHNGXSL-BHQQRDBZSA-N	435.340	2.990	30	40	IFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312927	DXRZTGNVBZUIHJ-YTCPRFGJSA-N	430.551	2.984	30	40	IFEB	
C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31	250672702	VMWRWVBWIUYXGD-VDDSALDTSA-N	425.282	2.848	30	40	IFEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1	9046772	QLXADJPAKBORIJ-MRJHHRETSA-N	438.480	2.598	30	40	IFEB	
CC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)nc1C	34876847	JEPLHZSEGWKZEB-UHFFFAOYSA-N	445.526	2.724	30	40	IFEB	
N#C[C@H](c1ccccc1)N1CCN(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1	72308155	BOIJAGAEZWXOHV-XMMPIXPASA-N	435.547	2.747	30	40	IFEB	
C/C(=N\CCN1CCNCC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O	100572523	PXOCNPILZAQTOT-WYMPLXKRSA-N	438.479	2.508	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	101307133	VVHHSVSKVALIOY-AQJJMAKXSA-N	446.550	2.548	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)s1	225803334	GEOPJGJDDRBCRK-VIFPVBQESA-N	434.515	2.888	30	40	IFEB	
NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2Cc1ccc(F)cc1	8295601	NBWGAFSZNPLOBJ-NEZSUUKFSA-N	449.935	2.680	30	40	IFEB	biogenic,in-vitro
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1	20231381	AGZMEWBPBJEBHB-FQEVSTJZSA-N	426.444	2.737	30	40	IFEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccccc2)cc1	22802024	MXGOXBMGASMBOO-HSZRJFAPSA-N	449.551	2.957	30	40	IFEB	
Cc1noc(N)c1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccc(F)cc1	32778473	OGLXWPRBODYOCO-UHFFFAOYSA-N	425.420	2.838	30	40	IFEB	
N#Cc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1	57504071	NELZBCKEFOORRP-UHFFFAOYSA-N	437.419	2.723	30	40	IFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1c[nH]c2ccccc12	9137663	MHJUEMIQFQVPKQ-FYJGNVAPSA-N	429.458	2.543	30	40	IFEB	
CCCCn1c(=O)c(CCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)nc2ccccc21	9512882	BMWFLZCHYBSRQI-HSZRJFAPSA-N	426.517	2.727	30	40	IFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(OC(C)C)cc1	13691381	RHOMINNTNFRYBP-NRFANRHFSA-N	440.544	2.964	30	40	IFEB	
CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1	59535751	DJGBXLJAKHUDQS-KEBDBYFISA-N	427.935	2.982	30	40	IFEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1O	222321627	JURNQTMTOUVBQE-ZPBDGXNYSA-N	431.286	2.940	30	40	IFEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]3CC[C@]21C	257350169	VGWHXLPBXXDYHH-ZIYZUMKBSA-N	448.556	2.955	30	40	IFEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)O	409340856	BHXSMDBWGVNKLX-CQSZACIVSA-N	437.452	2.963	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	9453004	XMYCMRRKFZRRRF-IBSNTXEOSA-N	430.551	2.535	30	40	IFEB	
CCCCc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	12276990	LKOQVKSXEYLCFN-ABUFQMGBSA-N	438.571	2.886	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	33834196	IDJQZNDBBBHWMN-ONUMYQOESA-N	428.441	2.771	30	40	IFEB	
C=CCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2cc(S(N)(=O)=O)ccc21	100874662	ISDREEDTDNZVOU-YVNTYLKSSA-N	444.494	2.585	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC(C)C)c1)S(C)(=O)=O	220106146	ASFOHWJPQMUORO-UHFFFAOYSA-N	445.541	2.794	30	40	IFEB	
CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc4c(c3)OCCO4)NC2=O)cc1	3363180	OHUMVTLRIJCDKA-GOSISDBHSA-N	425.466	2.908	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8985066	UMPDMUPQSQLATN-LFVOPCPISA-N	428.510	2.511	30	40	IFEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	9187233	NIYTZZUAUHJQEA-YDGRJCAWSA-N	442.868	2.607	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	13556951	KBDOTTHLMPNWRQ-HVDZMUCUSA-N	444.578	2.577	30	40	IFEB	
N#CCCN(CCC#N)C(=O)COC(=O)Cc1csc(COc2ccc(F)cc2)n1	36713203	FAJDVEHKBRRMER-UHFFFAOYSA-N	430.461	2.603	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102924760	RJPJZILDJAHSKP-JBCNATCCSA-N	440.471	2.588	30	40	IFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br	105182532	MYSVMRLEHWWEFQ-MOPSFWPSSA-N	431.286	2.997	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c1C	9174872	VCRJNAMRARMWPS-FQEVSTJZSA-N	439.512	2.948	30	40	IFEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@](C)(Cc2ccc3c(c2)OCO3)C1=O	9494313	PWKGPNIJSKZBPI-JOCHJYFZSA-N	441.509	2.545	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	13555455	QFKZLOCDASUUKS-ARAAEYRJSA-N	444.534	2.650	30	40	IFEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccccc4C(N)=O)CC3=O)n2)cc1OC	13691005	CTHNRXGZJPKFHJ-UHFFFAOYSA-N	436.493	2.643	30	40	IFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccs2)N2CCC(C)CC2)c1	25382126	YYWIJTLYDFINLW-HXUWFJFHSA-N	445.610	2.863	30	40	IFEB	
C=C(C[C@H]1CC(=O)NC1=O)OC(=O)[C@H](CSCc1ccccc1)NC(=O)OC(C)(C)C	100499021	WXDIKRLHOUDZHF-IRXDYDNUSA-N	448.541	2.923	30	40	IFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101309912	DDEYLNXZTKOVSD-MVMOUZJFSA-N	430.551	2.984	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2ccc(Br)cc2)cc1	102863617	SKCWOJJFXYMDRD-GROYHEBESA-N	432.270	2.872	30	40	IFEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCC#N)C2=O)o1	108089608	JWGMDDQWFBOFSK-RIYZIHGNSA-N	445.815	2.723	30	40	IFEB	
COc1cc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC	3512970	ZGWWOSKKVIBTMG-UHFFFAOYSA-N	431.376	2.855	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1	13607882	CHWCELVJJKLLGL-BZHIBMDNSA-N	434.514	2.745	30	40	IFEB	
Cc1oc(-c2nc(C#N)c(N3CCOCC3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1	40287237	BBKSQMDVEPEPOC-UHFFFAOYSA-N	442.497	2.772	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1	64787877	RKRLFMGYYBYZSX-GOSISDBHSA-N	441.553	2.950	30	40	IFEB	
C[C@H](CNC(=O)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)c1ccccc1	67335329	SEYSCQWHGIRTND-CCKFTAQKSA-N	429.567	2.710	30	40	IFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(OCC)c21	100910012	JRKGUOZXLJICEI-DQRAZIAOSA-N	443.550	2.726	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C	101312153	VBXNZEMTYJFRBR-CAYDIFKVSA-N	430.551	2.848	30	40	IFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1	102740556	FZTYYTQAOWDVKC-YDJIHCHBSA-N	437.475	2.885	30	40	IFEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@@]21C	119359244	VGWHXLPBXXDYHH-HIAOUFCWSA-N	448.556	2.955	30	40	IFEB	
O=C(O)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408740092	DFLOWFQXZCLEHS-UMXKZIAQSA-N	446.282	2.914	30	40	IFEB	
N#Cc1cccc(NC(=O)[C@@H]2SC(NCc3ccco3)=C(C(=O)N3CCCC3)C2=N)c1	13302905	IFBNKAHXRJSWKI-LJQANCHMSA-N	435.509	2.849	30	40	IFEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	20189608	SAYVUDUVZUBFES-JJNABOQBSA-N	433.508	2.782	30	40	IFEB	
N#Cc1c(CCCNC(=O)CCn2c(=O)oc3ccccc32)nn(-c2ccc(F)cc2)c1N	25162312	FIYUTPFUUCFAKQ-UHFFFAOYSA-N	448.458	2.512	30	40	IFEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)s1	224873406	UXINXPRFQBNAAQ-UHFFFAOYSA-N	426.545	2.752	30	40	IFEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(=O)OC)cc1)C(C(=O)OC)=C(C)N2	8884071	BMTRXELWISAPCL-HNNXBMFYSA-N	427.482	2.839	30	40	IFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102928484	AFVIDHPFQWTGFK-MRJHHRETSA-N	446.463	2.561	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2nc3ccccc3s2)CC1	9125406	OASRSPCEKUVUEK-MDZDMXLPSA-N	438.534	2.714	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OC)cc2OC)cc1	9242672	MNXZDIRDWDPQLT-FQEVSTJZSA-N	427.453	2.673	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	13557564	RMGWVPUCEBTLGP-RRXUZYHLSA-N	448.541	2.890	30	40	IFEB	
C#CCOc1c(Cl)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408569806	YAOXVVUTIRNNQS-BPAHWYKVSA-N	441.871	2.929	30	40	IFEB	
Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1	8686094	RKMDRQXLVCSTBC-UHFFFAOYSA-N	440.459	2.752	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1	8903313	LCTBXBZCYRJTMU-JBCNATCCSA-N	440.496	2.696	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9448884	PLTFCIXETYPZOG-GPASRXLFSA-N	434.564	2.795	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)cc2)cc1	13556652	UXQYHGFROMJCGB-QSDHIIRHSA-N	446.550	2.548	30	40	IFEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1CCCC2	20650825	DCSAPKHMPITSEQ-UHFFFAOYSA-N	435.528	2.513	30	40	IFEB	
CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)cc1	35518802	DBMRJOIPNXUMHU-UHFFFAOYSA-N	426.542	2.627	30	40	IFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OCC)ccc21	100875916	PMRPKDDPOKTHJM-DQRAZIAOSA-N	443.550	2.726	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1	101314788	MHZPBXWDHRMOJO-FYSZDROOSA-N	448.541	2.987	30	40	IFEB	
C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC2CCN(C)CC2)S1(=O)=O	219187495	GFKZOGPDVJTVDW-UHFFFAOYSA-N	437.565	2.992	30	40	IFEB	
O=C1c2cccc3cccc(c23)C(=O)N1CCOS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1	226862822	IAFFWFJTRYFQBW-UHFFFAOYSA-N	444.396	2.889	30	40	IFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC	408807996	IQSKVQOBAHTPNA-GZTJUZNOSA-N	435.392	2.672	30	40	IFEB	
COC(=O)C12CC(COS(=O)(=O)c3ccc(C)cc3)(CN1C(=O)OC(C)(C)C)C2	575423704	QTALLWVHOPLTJT-UHFFFAOYSA-N	425.503	2.643	30	40	IFEB	
CNC(=O)N(O)[C@H]1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C	8951470	VZMLHRHMLYUXOR-RGOWCBCBSA-N	433.353	2.958	30	40	IFEB	
C=CCN1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S	33436244	KXRKXTBCIBJDFY-DSQDWWTGSA-N	442.566	2.981	30	40	IFEB	
Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC(C(N)=O)CC2)cc1	2194699	WJZTXDXARJIROC-FQEVSTJZSA-N	449.536	2.679	30	40	IFEB	
COc1cc(/C=N/Nc2c(F)c(F)cc(F)c2F)ccc1OCC(=O)N1CCOCC1	9631071	BWRBOSSCYBWXIG-KIBLKLHPSA-N	441.381	2.935	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccccc2)CC1	13001679	MPMAZRPVWPHMDG-UHFFFAOYSA-N	449.536	2.842	30	40	IFEB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1OC	15029708	ZVKJSZNGSJBUSZ-UHFFFAOYSA-N	443.525	2.809	30	40	IFEB	
Cc1cc(CN2CCN(C/C(O)=N/c3cc(C(F)(F)F)ccc3-n3cncn3)CC2)no1	22919600	AVPSAYGKAYJTPX-UHFFFAOYSA-N	449.437	2.988	30	40	IFEB	
C[C@@H](OC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)C(=O)Nc1ccccc1C#N	32869288	ZHBNEBNGTFPSPH-GFCCVEGCSA-N	427.379	2.839	30	40	IFEB	
C=CCc1cc(OC)c(O[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H](O)CO)c(OC)c1	77257275	ITSQKXXMLOEVGE-IIBYNOLFSA-N	434.485	2.931	30	40	IFEB	biogenic,in-vitro
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(F)cc2)cc1	102545276	MNVTZNDMCRLJPC-NHFXJNLRSA-N	429.444	2.655	30	40	IFEB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1OC	260714985	LEQVAGXFRIDTBA-KRWDZBQOSA-N	443.525	2.809	30	40	IFEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)OC	409340753	AUKJNYXSQRSIRW-CQSZACIVSA-N	437.452	2.662	30	40	IFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1	1791944	YJDXTSYGNFMXME-BARSGRSVSA-N	446.528	2.973	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccn2)/C1=C(\O)c1ccc(Cl)cc1	8740800	KIDQIZLXNCKBRB-YDJIHCHBSA-N	441.915	2.879	30	40	IFEB	
CCS(=O)(=O)/N=C1\C=C(Br)C(=O)C(Br)=C1Br	35686181	NUZVNZFZTXKTPT-LFYBBSHMSA-N	435.919	2.640	30	40	IFEB	
CCOC(=O)/C(=N\Nc1cccc([N+](=O)[O-])c1)Sc1nnnn1-c1ccc(C)cc1	8995648	CCFKVYISYYVDKQ-CAPFRKAQSA-N	427.446	2.960	30	40	IFEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(O)c(I)c2)C1=O	9323847	JOHIZTQWAPWOQR-UXBLZVDNSA-N	449.042	2.838	30	40	IFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1	12322833	GRCWMAMCKVXXFM-SFHVURJKSA-N	425.514	2.964	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	13555646	UZVBONSAXQMDMH-BZWDDSEISA-N	434.514	2.678	30	40	IFEB	
N#Cc1ccc(CN2CCN(C(=O)CNC(=O)Cc3cccc4ccccc34)CC2)cc1	23866017	YUKOPQLLVVGDSM-UHFFFAOYSA-N	426.520	2.715	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318453	XHLAPHOKSAZYHF-RRQHQGNBSA-N	448.541	2.674	30	40	IFEB	
CCOC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118917868	MGGJLUDZHXFKCV-MKDFWDGESA-N	434.529	2.962	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccccc1F)S(C)(=O)=O	220594557	AYEDGMHJHAUCTO-SFHVURJKSA-N	433.505	2.925	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(Cn2cnc3cc(F)ccc3c2=O)CC1	1889006030	AJAVENFLCIJETP-UHFFFAOYSA-N	426.473	2.508	30	40	IFEB	
C=CCN(c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1)S(C)(=O)=O	9355968	FLKVKQVFOSESJQ-UHFFFAOYSA-N	440.525	2.689	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(C)=O)c2)cc1	9418766	XYZVBFUAHWOWBV-ZSBAHVMLSA-N	444.534	2.813	30	40	IFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc2ncccc2c1	9539402	AFUQZQCQCIQHEW-HYARGMPZSA-N	441.469	2.610	30	40	IFEB	
CN(Cc1cnn(-c2cccc(Cl)c2)c1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1	57985302	FSWHZKDMARMWBQ-UHFFFAOYSA-N	442.928	2.971	30	40	IFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	11851609	CXESZFMYWRZCEV-SLNYWTKHSA-N	447.538	2.733	30	40	IFEB	
COC(=O)c1ccc(/C=N/Nc2nnc(C)c(N/N=C/c3ccc(C(=O)OC)cc3)n2)cc1	11990581	NHJODCWIYNPXIA-MPDMMBQKSA-N	447.455	2.645	30	40	IFEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F	13507020	DCELHIQNWQDETP-OAQYLSRUSA-N	427.476	2.963	30	40	IFEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(O)cc2)C[C@@H](C)O1	59523012	LXXBZBFTJMLPCT-ONHWBPOFSA-N	434.474	2.544	30	40	IFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)c1	102539907	SHJZFBHBTBIFDF-GHNGSUTGSA-N	445.541	2.760	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	102712780	KBDOTTHLMPNWRQ-GOQWEPIVSA-N	444.578	2.577	30	40	IFEB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)c1	226050379	HTTLOJJPCVBAQK-QGZVFWFLSA-N	443.525	2.809	30	40	IFEB	
Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NOS(C)(=O)=O)cc1	675082292	RTLUSHUDLWVORG-VAWYXSNFSA-N	427.526	2.829	30	40	IFEB	
Cc1ccc2cc(C#N)c(NCCCNC(=S)NCCCN3CCOCC3)nc2c1C	20151312	UFBHUBYCBSZRMO-UHFFFAOYSA-N	440.617	2.712	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102525894	NPAVECWUSWWFIA-YDJIHCHBSA-N	439.468	2.895	30	40	IFEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1	102705174	ZILQAZFWJAACNF-YTCPRFGJSA-N	430.551	2.649	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1	3094374	YBDCYJWPEVIIMG-FQEVSTJZSA-N	431.485	2.870	30	40	IFEB	
CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1	8871162	VGAISETXQCAKIB-LJQANCHMSA-N	425.489	2.559	30	40	IFEB	
N#Cc1ccc(OCC(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCCC3)cc1	12972066	IOMZEPULLXLALI-UHFFFAOYSA-N	425.510	2.988	30	40	IFEB	
COc1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1	18175663	CMAOJFPDXIRJKX-COPMAWBXSA-N	443.525	2.762	30	40	IFEB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3cc(C#N)ccn3)CC2)nc1	24202273	NCLNNXQUELTQRS-UHFFFAOYSA-N	448.552	2.890	30	40	IFEB	
COCCCn1/c(=N/C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	31937058	GUCDKVVHQJONTO-XAYXJRQQSA-N	441.491	2.915	30	40	IFEB	
CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc21	100320058	QCCRIMXUURVUJL-MUVSKKNHSA-N	431.492	2.900	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(=O)OC)cc1	816133	GZSFKJPQRLRXNY-LWLIDHTLSA-N	441.480	2.649	30	40	IFEB	
COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21	1889143	HPSDFAKOUBPWRY-MSUUIHNZSA-N	427.800	2.912	30	40	IFEB	
C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	10923715	PIYBMGKTZNWQDK-UHFFFAOYSA-N	436.420	2.952	30	40	IFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1	102526476	MCLZQHRSRYWXFM-PGVNHDJNSA-N	442.479	2.746	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	102534433	DZSNVNJLVVRACX-JBCNATCCSA-N	440.471	2.588	30	40	IFEB	
C=CCS(=O)(=O)c1ccc(C)c(NCC(=O)NCC(=O)Nc2cccc(C)c2C)c1	9221378	ZLXLZQSRQFVVDW-UHFFFAOYSA-N	429.542	2.738	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	9486901	QUWNIVBAZVSUEP-XMNZFODUSA-N	434.514	2.678	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1	13554590	XNIUUHWTDJCDGW-NCUQJHPUSA-N	448.541	2.674	30	40	IFEB	
CCC[C@@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	13816112	VOVIALXJUBGFJZ-USGMDDEVSA-N	430.541	2.717	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)c1C	20219366	WDURLBMDKTXOBJ-FQEVSTJZSA-N	439.512	2.866	30	40	IFEB	
CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)NCCC(=O)NCCC	101433422	GFCYLNMCPUSHBV-LJQANCHMSA-N	440.629	2.690	30	40	IFEB	
COc1cc([C@@H]2NC(=O)N(N)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408732740	YDTBCMRXYXIHNS-FQEVSTJZSA-N	426.429	2.985	30	40	IFEB	
N#Cc1c(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)sc2c1CCCC2	409224450	KEODVSLZCRBSQN-UHFFFAOYSA-N	435.461	2.723	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	8694952	DILPKGUQBXKISU-FQEVSTJZSA-N	442.899	2.956	30	40	IFEB	
N#CCCn1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c2ccccc21	9471002	QKKCIBHLSGGGCV-DEOSSOPVSA-N	428.448	2.967	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)cc2)cc1	13556649	UXQYHGFROMJCGB-QZDOXPCSSA-N	446.550	2.548	30	40	IFEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2ccncc2)CCO1	19016005	LEKBZPFBFRHOEB-SANMLTNESA-N	442.519	2.900	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccnc1	72191600	AGUUQDWLGOWNTH-UHFFFAOYSA-N	438.513	2.529	30	40	IFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1O	409069719	VRAPYDRQCBVIBS-GZTJUZNOSA-N	436.420	2.582	30	40	IFEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@@H](C)COC)CC1	4326821	MXMPJJPDNWXFMD-RDJZCZTQSA-N	440.500	2.595	30	40	IFEB	
N#Cc1ccccc1NC(=O)/C(=N\N)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21	8653538	IJLCEOMLHZLXON-XNWREOTLSA-N	439.431	2.617	30	40	IFEB	
CC(C)Oc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	9402920	PPNUPMKSZICMFS-KGENOOAVSA-N	448.501	2.849	30	40	IFEB	
CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	18194214	BXDRBKNELCIPCA-JOCHJYFZSA-N	437.519	2.542	30	40	IFEB	
N#CCC[C@@H](C#N)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O	40017450	JJJQVYZYTBKQJM-NRFANRHFSA-N	438.491	2.900	30	40	IFEB	
CCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3ccccc3[N+](=O)[O-])C2=O)cc1	100501177	HDVQWUCDHSQNGG-QQZPLFJDSA-N	441.469	2.917	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	101309551	KYCPVKOQYVEDRL-XWFMMPOZSA-N	440.468	2.948	30	40	IFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	101312781	PTGFAGSNFNYCJZ-RHRUAYILSA-N	426.560	2.741	30	40	IFEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@H](C)COC)CC1	4326823	MXMPJJPDNWXFMD-WBVHZDCISA-N	440.500	2.595	30	40	IFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1	13127331	ARRXHMFQZZQUKN-OAQYLSRUSA-N	442.479	2.903	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	15952039	KTZCDXBHUWAOHZ-ARAAEYRJSA-N	446.550	2.615	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1	3631465	ZTTUZRARXLILAA-OACQNMCBSA-N	443.496	2.880	30	40	IFEB	
CC(=O)/N=C1\N/C(=C\c2ccc(Cl)cc2)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O	5853513	ZZOIDNCOXBGNNJ-ZTLHOUMVSA-N	435.823	2.701	30	40	IFEB	
N#CC1(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)CCCCC1	9545020	CRAVRWXTTFOMNB-OAQYLSRUSA-N	433.508	2.914	30	40	IFEB	
N#Cc1ccccc1COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br	16449930	KDPSFPCDDKAATH-UHFFFAOYSA-N	426.226	2.649	30	40	IFEB	
N#Cc1cc2c(nc1N1CCN([C@H](C(=O)O)c3c[nH]c4cc(CO)ccc34)CC1)CCCC2	36357455	ZWWSQBSPQQKDIO-QHCPKHFHSA-N	445.523	2.754	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	102877347	YFNPCRIJTXHIDO-LFVOPCPISA-N	426.425	2.980	30	40	IFEB	
CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1cccc(C(=O)O)c1	408965177	UIFCVVRJUAVNNA-FIBLLSQRSA-N	425.466	2.873	30	40	IFEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)n1	8636588	IAQYZYGKIMQFIA-UHFFFAOYSA-N	443.510	2.567	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9109992	HPATULBCWHYNJC-SFHVURJKSA-N	426.381	2.656	30	40	IFEB	
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC	13134592	KPFOURJEYWRNJG-DOQLONCLSA-N	426.498	2.841	30	40	IFEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc(I)c1O	18195933	FTHPFDGDFZZNRN-AWEZNQCLSA-N	438.225	2.619	30	40	IFEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314632	VBQQNEUSINWYCT-QNWGQDPCSA-N	434.514	2.815	30	40	IFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102707476	XSDLAOAFAGPKPJ-JBCNATCCSA-N	440.496	2.741	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)[C@H](C)Oc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	9487143	QRDZHQQUWCPLNL-AZVBUTLLSA-N	446.550	2.764	30	40	IFEB	
Nc1nc2n(n1)[C@@H](c1ccc(OCC(=O)O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2	18199137	DMJTZNQESRYNQY-BUXKBTBVSA-N	437.481	2.801	30	40	IFEB	
C=CCc1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1	20347390	GQWDQVHRPTVHKR-OAQYLSRUSA-N	440.540	2.710	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	33936390	ZTTUZRARXLILAA-CCMJGWDWSA-N	443.496	2.880	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101313527	PWUHOAARLAHRDH-UGJKGHESSA-N	434.514	2.678	30	40	IFEB	
N#Cc1ccccc1NC(=O)/C(=N/N)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21	104291036	IJLCEOMLHZLXON-UMFKYENMSA-N	439.431	2.617	30	40	IFEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)cc1	408731210	YRUAPSCQNPGUDZ-IMEWXKHHSA-N	434.517	2.841	30	40	IFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(=O)OC	409401277	AXXQUTRHXQQZIP-SNHGZMDHSA-N	438.480	2.507	30	40	IFEB	
Cc1cc2c(N3CCC(OCC#CCN4CCN(c5ccccc5)CC4)CC3)nccn2n1	1889219227	HFAMZVISJHBFQT-UHFFFAOYSA-N	444.583	2.849	30	40	IFEB	
COc1cccc(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9450474	QCDVEZLSLHNPQJ-WLSHBCHJSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9488046	NTLHBBKKVOGTTP-IOGQSSPCSA-N	434.514	2.678	30	40	IFEB	
CCCN1C(=O)/C(=N\O[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21	25391899	XHHCGPCVGCDFLW-HGFVNXKRSA-N	434.540	2.897	30	40	IFEB	
C#CCOc1ccccc1CNC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1	72285295	PYCJGLQIRDZGCM-UHFFFAOYSA-N	427.464	2.878	30	40	IFEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101299867	AVBSOGSGJRMHHK-NJOYMBDGSA-N	429.567	2.597	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318784	ABCOIBKXAHBHQV-YTCPRFGJSA-N	430.551	2.929	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(CC)cc1)S(C)(=O)=O	220274665	SXBJNOGDDXFTSL-INIZCTEOSA-N	429.542	2.958	30	40	IFEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	408704380	MQQXFOCQUVGXIJ-OAHLLOKOSA-N	432.498	2.816	30	40	IFEB	
C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1OC	409217104	RRCVFXWTLOWUTM-GDNBJRDFSA-N	440.905	2.712	30	40	IFEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccc(O)cc1	8809351	DFHKSEOFJFUPGW-BRJLIKDPSA-N	438.875	2.667	30	40	IFEB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1OC	9856105	UQFMJARXDNISKM-UHFFFAOYSA-N	429.498	2.615	30	40	IFEB	
C=CCOc1ccc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1	12685757	XQOSZANMTZGZBS-DHZHZOJOSA-N	445.541	2.793	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	33936421	FWSHVILWFZJKJE-ZQBYOIRZSA-N	443.496	2.880	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	102336167	MXRYBCAFOQBVRU-HZDNBIRRSA-N	434.514	2.895	30	40	IFEB	
COc1cccc(CN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	102626906	NWMLDMIGNOHKCC-FZVFMAQTSA-N	448.541	2.674	30	40	IFEB	
CCOC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1OC	409355572	CXAUZEJHMQXECV-UHFFFAOYSA-N	431.832	2.588	30	40	IFEB	
CO/N=C(\Cn1ncc(N2CCOCC2)c(Br)c1=O)c1ccc(Cl)cc1	1386890	HZXUGRURTZDLEJ-KGENOOAVSA-N	441.713	2.547	30	40	IFEB	
COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1	8853567	CSGUJPYGJDSPOZ-XOYGFPHKSA-N	447.560	2.899	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@]12C(=O)N(C)c1ccccc12	9556901	FOYCVFSNWKPUIE-JOCHJYFZSA-N	426.856	2.695	30	40	IFEB	
CCCCn1c(-c2ccc(OCC#N)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2CC(C)C	12537754	NGIBTFMRSQGHAL-UHFFFAOYSA-N	425.489	2.920	30	40	IFEB	
COc1ccc(C(C)=O)cc1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36387036	LEEUEEFYLSDLEO-UHFFFAOYSA-N	429.498	2.550	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C	101312159	VBXNZEMTYJFRBR-VAIHUBBGSA-N	430.551	2.848	30	40	IFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1	102926632	DCTXSQSTWIHONA-JBCNATCCSA-N	440.496	2.822	30	40	IFEB	
O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)CCCC3	409002312	SYBSHEVAGDKARW-FSJBWODESA-N	439.497	2.964	30	40	IFEB	
COCc1c(Br)c(C)n(CC(=O)Nc2ccc(C(C)=O)cc2)c(=O)c1C#N	409369813	YTTGRIJQRQHJHR-UHFFFAOYSA-N	432.274	2.779	30	40	IFEB	
C[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1sc3c(c1C#N)CCCCC3)CS2	9441278	IMLWFQCPYNPDJB-VLIAUNLRSA-N	433.555	2.824	30	40	IFEB	
O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C([n+]2ccccc2)C(=O)c2ccccc21	13786019	JVYJGCLIJHKXBB-UHFFFAOYSA-O	425.873	2.854	30	40	IFEB	
Cc1cc(C)n2nc(CCCNS(=O)(=O)c3cccc(Br)c3)c(C#N)c2n1	32913442	KTAVOOCXDBJMRZ-UHFFFAOYSA-N	448.346	2.891	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)cc1	101312342	UEAWDADDXZQHGK-YTCPRFGJSA-N	430.551	2.848	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318830	GCYBWGDTYIVFQA-AEZKDZDTSA-N	446.550	2.548	30	40	IFEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1	408721511	RWTPPOYYWKHARK-UKWGHVSLSA-N	439.823	2.612	30	40	IFEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1	409061359	DIIDTGDJQJJCNY-ZHZULCJRSA-N	436.489	2.855	30	40	IFEB	
O=C(/C=C/c1ccccc1)Cc1nc2nnc(NC(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O	5399696	ZQYLIVXSAVZSMJ-IZZDOVSWSA-N	449.858	2.935	30	40	IFEB	
Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/NC(N)=S)cc1	8843249	ATBTVSFBODJPME-GIJQJNRQSA-N	428.333	2.692	30	40	IFEB	
O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2ccccc2F)cc1	13040785	CSCFOLZMWBSWMP-UHFFFAOYSA-N	425.507	2.877	30	40	IFEB	
COc1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	15894573	LNAFOSRCYQULOM-DQBSXFRDSA-N	430.551	2.929	30	40	IFEB	
COc1ccccc1NC(=O)N1CCC(CNC(=O)C(=O)Nc2ccccc2C#N)CC1	43943664	KUMXHWYUSRUEOU-UHFFFAOYSA-N	435.484	2.566	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(F)c(F)cc2Cl)CC1	13028628	CSWSBDIMLZCNJQ-UHFFFAOYSA-N	425.844	2.637	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32508357	HEIBDQWIRIQVJE-SBONIWPVSA-N	444.578	2.843	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC(C)=O)cc1	33936412	KKZINGQNQKZVKV-ZQBYOIRZSA-N	441.480	2.788	30	40	IFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	9186445	CFKWUALGCDTENH-MRXNPFEDSA-N	430.486	2.808	30	40	IFEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)n1	9591077	MJUAZFJUVBZUOW-PXAZEXFGSA-N	435.452	2.904	30	40	IFEB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1	10022156	NWZXVKNOQWFICJ-CMDGGOBGSA-N	447.900	2.592	30	40	IFEB	
N#Cc1cc(C#N)c(SC/C(O)=N/c2c(C#N)sc(=N)n2-c2ccccc2)nc1N	18240970	RTBMRUYEUVGFGG-UHFFFAOYSA-N	432.494	2.991	30	40	IFEB	
C#CCOc1c(Br)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OC	409328982	BMTPYZVBGZCBCB-KPKJPENVSA-N	442.312	2.756	30	40	IFEB	
N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCCC2	1514782	LDOWVHZGDMTAST-UHFFFAOYSA-N	431.539	2.772	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1	32507335	MEFQCUWQWROHFF-RRQHQGNBSA-N	432.542	2.974	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	35401995	RVMZVLGNRJHSPE-CCMJGWDWSA-N	443.496	2.967	30	40	IFEB	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NCc1cccc(NC(=O)c2ccco2)c1	1674444585	QAYZSVBRZBPPCF-INIZCTEOSA-N	445.483	2.614	30	40	IFEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(O)cc2)cc1OC	18199274	XNEKQCKLGDODAQ-LHSJRXKWSA-N	433.468	2.999	30	40	IFEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(OC)c(CN5CCOCC5)c4)cnc3c2c1	19706613	VIUXOXMZWFYSID-LGJNPRDNSA-N	447.495	2.609	30	40	IFEB	
CCOc1ccccc1N1C[C@@H](C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1=O	23805384	PJRMZOASMWOCKZ-NRFANRHFSA-N	432.524	2.654	30	40	IFEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	32505794	SWJDUTCPBUJCCQ-XJMNHYTNSA-N	432.951	2.759	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	101309552	KYCPVKOQYVEDRL-ZKACAFABSA-N	440.468	2.948	30	40	IFEB	
COC(=O)C(=O)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	103013776	OOJRIZLLJVNKSY-ZDUSSCGKSA-N	433.766	2.760	30	40	IFEB	
COc1ccccc1NC(=O)COc1ccc(/C=N/N2C(=O)CSC2=S)cc1OC	409340517	YKZNTNBBQDOPQZ-UFFVCSGVSA-N	445.522	2.916	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C	605697833	NTDDKQGHIJOKSN-AODWBTQASA-N	444.524	2.699	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O	8739882	FRCMWYDLQCAIOM-BHGWPJFGSA-N	440.866	2.721	30	40	IFEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCOC	9431986	TTZSEIMIANKSTN-XMMPIXPASA-N	434.423	2.811	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)C1CC1	9488322	KIDRSQIOMUDHDO-PQKGRCELSA-N	433.324	2.600	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1	13845247	LGSKGECLZMJGJN-UHFFFAOYSA-N	427.526	2.948	30	40	IFEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNCCO)cc1	25179978	JKQADUHOWCRPSC-FQEVSTJZSA-N	443.931	2.566	30	40	IFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)C1CCCCC1	101333705	VRXKXPKFRIXJJH-VGHMCYQWSA-N	436.555	2.593	30	40	IFEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OC	214672050	QIHWITQRBFBKKK-QGOAFFKASA-N	446.525	2.718	30	40	IFEB	
N#CC1(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)CCCC1	2055793422	CJGGWDOLPZNPBY-BKMJKUGQSA-N	444.535	2.889	30	40	IFEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1	2118242	PETNGUQEINGXJE-QGZVFWFLSA-N	429.469	2.590	30	40	IFEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(-c4ccc(C)c(C)c4)o3)CC2)o1	31529026	NRPGLRKXDCLUNL-UHFFFAOYSA-N	438.513	2.962	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	35877039	RMGWVPUCEBTLGP-MLNCHUKPSA-N	448.541	2.890	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	9410121	KTZCDXBHUWAOHZ-KJODZNIWSA-N	446.550	2.615	30	40	IFEB	
Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	9466613	AEPOJKLKWGOGMZ-WQRHYEAKSA-N	448.508	2.974	30	40	IFEB	
CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccccc1C#N	9492171	HZULICQMPFKWFM-UHFFFAOYSA-N	437.543	2.788	30	40	IFEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)cc2C1=O	9981548	UIAGIUYWGPYIMD-UHFFFAOYSA-N	444.451	2.645	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)c1C	20290558	IYUGRYZHDCSBDD-IBGZPJMESA-N	443.500	2.850	30	40	IFEB	
CC(C)N1CCN(C(=O)c2csc(Nc3nccc([C@H]4CCCN4CC#N)n3)n2)CC1	585294999	XUNGINSVYKNRGD-GOSISDBHSA-N	440.577	2.503	30	40	IFEB	
CCC1(CC)NC(=O)N(CC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1=O	3369182	IHLPMPNPBMNVLY-LDADJPATSA-N	427.501	2.521	30	40	IFEB	
CCc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4CCOC)c2ccccc2C3=O)cc1	3646342	FMRROOPZTBIWRQ-SFHVURJKSA-N	429.476	2.910	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)=O)cc2)cc1	15952050	PUFSSVYCILJFJH-DBWZVEGISA-N	444.534	2.813	30	40	IFEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccco1	20219716	KFQISHXUSBZYFP-LJQANCHMSA-N	443.500	2.931	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313530	LNAFOSRCYQULOM-NJOYMBDGSA-N	430.551	2.929	30	40	IFEB	
CCOc1ccccc1NC(=O)Cn1c(C)c(Br)c(COC)c(C#N)c1=O	409372426	NFJDSOMNBXYQKE-UHFFFAOYSA-N	434.290	2.975	30	40	IFEB	
O=C(CCN(/N=C/c1ccco1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	13896475	KUUBIXMTKZQGOB-PXLXIMEGSA-N	428.514	2.904	30	40	IFEB	
Cn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c2ccccc21	28182518	BOEYYCYEWGNRAH-UCQKPKSFSA-N	433.508	2.610	30	40	IFEB	
COCCN(CCC#N)S(=O)(=O)c1ccc(Br)cc1Br	71141157	CJOVOWPJZDTSMW-UHFFFAOYSA-N	426.130	2.762	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c(OC)c1	102745280	SFYLHMDHHBMCRV-NHFXJNLRSA-N	428.460	2.826	30	40	IFEB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225643186	PSRYSTLDYZTJBC-GRDNDAEWSA-N	432.336	2.812	30	40	IFEB	
COc1cc(OC)c(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	9580448	GPZILJXGZXXNNX-NIKAPWSESA-N	432.951	2.615	30	40	IFEB	
CC(=O)N1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)C(C)C)c3)c2C#N)C1	10253446	VCXOQGYIRVXVPT-UHFFFAOYSA-N	431.539	2.959	30	40	IFEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2n[nH]c(=O)[nH]2)C1	72391311	ZIPJFGMYAZIHJZ-VWLOTQADSA-N	445.523	2.532	30	40	IFEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	95915211	AXCCGBUXBXBQJQ-JFOZHCFESA-N	438.477	2.645	30	40	IFEB	
C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccc(OC)cc2)c1=N	101152971	DWGMBYCDYIIZLH-UHFFFAOYSA-N	443.507	2.604	30	40	IFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101308953	HNNGSRAHPMOJIP-NJOYMBDGSA-N	430.551	2.929	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C	101312157	VBXNZEMTYJFRBR-AEZKDZDTSA-N	430.551	2.848	30	40	IFEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102804069	MWFJSXVJTHNREQ-MRJHHRETSA-N	429.432	2.870	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c1C	9008689	XOEUJWURKBSCSD-GOSISDBHSA-N	429.473	2.541	30	40	IFEB	
CC(=NCCN1CCNCC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O	2049286316	PXOCNPILZAQTOT-UHFFFAOYSA-N	438.479	2.508	30	40	IFEB	
COc1ccccc1C/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)S1	8687331	SGSONFGIQWSDJH-GOSISDBHSA-N	429.498	2.829	30	40	IFEB	
C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O	9128129	JPXOWLCKIORXMZ-LJQANCHMSA-N	427.804	2.526	30	40	IFEB	
CC1CCN(c2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)n2C[C@@H]2CCCO2)CC1	11748799	OWXDGSDVVWKASR-UWJYYQICSA-N	432.594	2.594	30	40	IFEB	
O=C(NC/C(O)=N/c1nnc(Cc2ccccc2)s1)N1CCN(c2ccccn2)CC1	49545622	NGKSTYYEAZLUFC-UHFFFAOYSA-N	437.529	2.644	30	40	IFEB	
Cc1c(C(=O)NCC(F)(F)F)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2	69893379	HMNKYFFLPHCJTL-UHFFFAOYSA-N	441.417	2.697	30	40	IFEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)CN4CCCC4)CC3)nc(-c3ccco3)c2CO1	9476970	YPQOTDZYCGGPNH-UHFFFAOYSA-N	449.555	2.809	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1	9510396	AEOHWAMJNNNITR-XCJAOTHZSA-N	434.514	2.678	30	40	IFEB	
C=CCOc1c(Br)cc([C@H]2CC(=O)N=C3NC=NN32)cc1Br	38201181	HATCNQJXIDXMAA-LLVKDONJSA-N	428.084	2.952	30	40	IFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303293	BJHABOOODIGLSJ-OTSFIGDKSA-N	430.935	2.505	30	40	IFEB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1OC	226037134	DJEVDUCNXHTRSM-UHFFFAOYSA-N	429.498	2.518	30	40	IFEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OC)c(OCC)c2)C1=O	409134952	QHSMUPJSOGBMCV-XYOKQWHBSA-N	428.226	2.777	30	40	IFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O	409362704	SKFVMGUMVLKFFI-LLVKDONJSA-N	431.832	2.888	30	40	IFEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(O)c2)cc1OC	18198951	RROBNKWMBHUTSR-SZNDQCEHSA-N	433.468	2.999	30	40	IFEB	
O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCC#Cc1ccccc1	36393348	HPNWIUTUOJMSDA-UHFFFAOYSA-N	425.282	2.993	30	40	IFEB	
CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1	409091448	QQRQWBDKVOVIMX-PTNGSMBKSA-N	433.482	2.586	30	40	IFEB	
Cc1cc[n+](C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1C	2329407	NXANSMQWMSOKQV-UHFFFAOYSA-O	425.511	2.879	30	40	IFEB	
COc1cccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9579586	PWUHOAARLAHRDH-BZHIBMDNSA-N	434.514	2.678	30	40	IFEB	
COc1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN([C@@H]2CCS(=O)(=O)C2)C4)cc1	12442608	FIGRAVOAFORHCH-HSGPEQJXSA-N	441.505	2.959	30	40	IFEB	
O=C(C[C@H]1[C@]2([N+](=O)[O-])CN(Cc3ccccc3)C[C@@]1([N+](=O)[O-])C=CC2=O)c1ccccc1	36033893	QRVOIJURZDHSOJ-AKIFATBCSA-N	435.436	2.561	30	40	IFEB	
CCOC(=O)C[C@H](NC(=O)c1sc2nc(N)c(C#N)cc2c1N)c1ccc(OC)cc1	98087252	MORDZGNJDALTCF-HNNXBMFYSA-N	439.497	2.765	30	40	IFEB	
C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nnc1-c1cccnc1	974291	RQFDJVRZHYEVRX-UHFFFAOYSA-N	439.541	2.994	30	40	IFEB	
O=C(CCc1nc(-c2cccs2)no1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13164844	WQTFALIXKHEUNC-UHFFFAOYSA-N	445.526	2.840	30	40	IFEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(Nc4ccccc4)s3)CC2)o1	32809900	XJZGTSMQCSJUBI-UHFFFAOYSA-N	441.542	2.891	30	40	IFEB	
C=CCN1CCN(C(=O)CN2CCCC2=O)[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O	72351413	NZRLKFVKLNSRNQ-HSZRJFAPSA-N	431.536	2.744	30	40	IFEB	
Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2	96506667	OAMWWMMTIBUMCS-LICLKQGHSA-N	434.481	2.583	30	40	IFEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC)cc1)C1=C(N2)c2ccccc2C1=O	3646382	QDWGJSNFBQRSHO-SFHVURJKSA-N	445.475	2.747	30	40	IFEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1	21904657	FWZONRYMRVGMGW-UHFFFAOYSA-N	433.555	2.837	30	40	IFEB	
C#CCOc1ccc(CN2CCN(c3ccccc3[C@H](O)c3nccn3C)CC2)cc1OC	57744261	LGUFRMUZINJDKW-VWLOTQADSA-N	446.551	2.845	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1	102805836	VWLFCSPWAZTXMN-NHFXJNLRSA-N	427.453	2.786	30	40	IFEB	
O=C(O)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408740091	DFLOWFQXZCLEHS-IEEVUCOHSA-N	446.282	2.914	30	40	IFEB	
O=C(O)COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1	409074889	NUBSJLZQDCPPIR-UHFFFAOYSA-N	425.437	2.648	30	40	IFEB	
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(OC)cc1	997848	YXZIZALIXSZBOB-UHFFFAOYSA-N	435.513	2.997	30	40	IFEB	
CCOc1ccc(N2C(=O)C[C@@H](S/C(N)=N/N=C/c3ccccc3[N+](=O)[O-])C2=O)cc1	2071376	HDVQWUCDHSQNGG-ORWNMUSCSA-N	441.469	2.707	30	40	IFEB	
Brc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1	59392136	BDKWLTIMLVAXIF-KGENOOAVSA-N	446.353	2.907	30	40	IFEB	
O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCC1=CCCCC1	20354759	YQXSIRPYLMZEEI-OALUTQOASA-N	433.599	2.725	30	40	IFEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	32505792	SWJDUTCPBUJCCQ-QNCGUBEYSA-N	432.951	2.759	30	40	IFEB	
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)C(C)(C)C)n(-c3ccccc3)c2=O)cc1	33797205	CLZAEOWMVIFRBU-QWXGMBFCSA-N	446.528	2.804	30	40	IFEB	
COCc1nn2c(ncc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccc(F)cc1	40397150	LLYISGKKTZRHNA-INIZCTEOSA-N	428.445	2.552	30	40	IFEB	
CCc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1	9451919	SKBXPVZPOSWKLE-HXUWFJFHSA-N	440.452	2.744	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9580523	ABCOIBKXAHBHQV-DBWZVEGISA-N	430.551	2.929	30	40	IFEB	
C[C@@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12900332	BUCRKMNXFWODMH-SFHVURJKSA-N	426.542	2.595	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1	13730348	UTVDAURYNFCNTC-NRFANRHFSA-N	449.511	2.911	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)c1	32508222	UISZMLCDGRMCAW-STWLBSENSA-N	444.534	2.568	30	40	IFEB	
C=CC(C)(C)[C@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	35270684	IDMNDTVGFAYTCQ-NKSQBKDSSA-N	449.551	2.998	30	40	IFEB	biogenic,in-vitro
Cc1cc(C)cc(-n2cc(C(=O)N3CCC(NC(=O)c4ccc(C#N)cc4)CC3)nn2)c1	49406424	GVPIFXUDEAFZTP-UHFFFAOYSA-N	428.496	2.790	30	40	IFEB	
C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1	222921402	OZVCSKCGQQGAEZ-UHFFFAOYSA-N	448.979	2.883	30	40	IFEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NC4CCOCC4)cs3)n2)C1	585292955	BDPVLHVMNNOYHX-OAHLLOKOSA-N	426.546	2.893	30	40	IFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(N)=O)c1	1531227123	RVTPAPVTDZXAKW-FOKLQQMPSA-N	443.301	2.858	30	40	IFEB	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccc(Cl)cc1	8636973	OGSDMSKCBDLLNB-AFUMVMLFSA-N	436.903	2.972	30	40	IFEB	
CCOc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1OC	8694789	VMFHKPUKOOBMIH-XQNSMLJCSA-N	441.536	2.552	30	40	IFEB	
C=CCn1c(S[C@@H](C)C(=O)c2ccc(NC(C)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1	12811622	MRYXCNCVOYVBBK-BBRMVZONSA-N	448.570	2.688	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)c1	13733741	FBBRTDDPHIYCSZ-HXUWFJFHSA-N	426.517	2.576	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(O)c2)cc1OC	20231333	ZQTGCWRXNNPCFU-OAQYLSRUSA-N	440.496	2.939	30	40	IFEB	
C=CCNc1nc(C(=O)OCc2nc3cc(S(N)(=O)=O)ccc3n2CCCC)cs1	21398297	NCTYXJSICZQGKS-UHFFFAOYSA-N	449.558	2.895	30	40	IFEB	
COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(C#N)cc3)NC(=S)N[C@]2(O)C(F)(F)F)cc1	35023264	VABPXYAAUKEZDI-TXPKVOOTSA-N	435.427	2.836	30	40	IFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102731109	XFJFGMFENVTVNF-MRJHHRETSA-N	446.463	2.561	30	40	IFEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OC	106744309	VOWOXBCZWDGPHI-JYRVWZFOSA-N	440.271	2.679	30	40	IFEB	
CC/N=C1\S/C(=C/[C@@H]2C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)C(=O)N1CC	408854331	COGJUYXUXIWSMS-QADHYEPPSA-N	430.555	2.522	30	40	IFEB	
O=C(NCCc1ccc(Cl)cc1)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1	2688592	MZESGTJKRSAGLZ-MSOLQXFVSA-N	449.985	2.802	30	40	IFEB	
CCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc12	9395857	YYNOKELPFFHMMF-LHSJRXKWSA-N	426.546	2.989	30	40	IFEB	
CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@@H](C)O[C@H](C)C2)SC1=S	9462384	LCVHPNJIIRWQQB-BJWGCBOCSA-N	446.598	2.790	30	40	IFEB	
N#Cc1cccc(NC(=O)COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1	9562086	XITPPCYTUHFCAI-UHFFFAOYSA-N	436.493	2.850	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304348	OOQYQIVIKPXZKE-CAYDIFKVSA-N	446.550	2.548	30	40	IFEB	
C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C	2096628	YOBKNLPGHFIFPD-IOPHYCJLSA-N	435.568	2.965	30	40	IFEB	biogenic
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1	9374313	PXWUAUZZCCOSAC-JBCNATCCSA-N	440.471	2.970	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCN(C)C)cc1	13722148	NFFPDFIMQAZJDI-FQEVSTJZSA-N	428.460	2.983	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)[C@@H](C)Oc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	15894487	QRDZHQQUWCPLNL-AFPLUHCHSA-N	446.550	2.764	30	40	IFEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCN1CCOCC1	17146355	DODXPMPBKLMDNM-JOCHJYFZSA-N	436.508	2.914	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC	18251471	IUSFZFOBVFULRE-PWQQTYEBSA-N	446.550	2.615	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccc3ccccc3c2)CC1	89878774	UEWASNYTYQCSIX-UHFFFAOYSA-N	435.505	2.623	30	40	IFEB	
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	254399510	GLHQLZDGJTWNGA-QONMRHOQSA-N	430.541	2.909	30	40	IFEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCC(=O)O	409072320	MZUAPRIBWIHSHZ-CNHKJKLMSA-N	425.195	2.670	30	40	IFEB	
Cc1ccc(C)c(NC(=O)/C(C#N)=N/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1	9285165	SLTZXESERSKAAV-ZXVVBBHZSA-N	449.496	2.824	30	40	IFEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	9580844	HZZIDQLHJPOTLG-DQBSXFRDSA-N	446.550	2.513	30	40	IFEB	
COc1ccc(OC)c(-c2cc(C(=O)NCC#CCOc3ccc4c(c3)OCO4)n(C)n2)c1	90730899	QELODFGOAVHXAP-UHFFFAOYSA-N	449.463	2.645	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304352	OOQYQIVIKPXZKE-AEZKDZDTSA-N	446.550	2.548	30	40	IFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C	3448829	WRTMRCVNYSJODQ-SFHVURJKSA-N	443.525	2.805	30	40	IFEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)CCCN1C(=O)c2ccccc2C1=O	9129244	JVQQQDBJQSRJLR-STZFKDTASA-N	432.476	2.980	30	40	IFEB	
Cc1cc(=O)c(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)nn1-c1ccccc1[N+](=O)[O-]	9509284	JYHAVVULCWVOHI-CQSZACIVSA-N	447.407	2.505	30	40	IFEB	
COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc3c(c1)CCN3S(C)(=O)=O)=C2	79188762	JCUFZDFXUAGSNO-UHFFFAOYSA-N	442.537	2.738	30	40	IFEB	biogenic
N#Cc1ccccc1S(=O)(=O)N1CCC(N2CCC(Oc3nccs3)CC2)CC1	96122409	FNHQBDKIPQYVEA-UHFFFAOYSA-N	432.571	2.711	30	40	IFEB	
O=C(C[C@@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]1([N+](=O)[O-])CN(Cc1ccccc1)C2)c1ccccc1	100128981	QRVOIJURZDHSOJ-YMPZKCBVSA-N	435.436	2.561	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1	102890670	JFPJXEZZTYHSDB-NHFXJNLRSA-N	425.437	2.535	30	40	IFEB	
N#Cc1ccccc1N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O	409288043	CCHVDFAWBCRJNE-OYRHEFFESA-N	440.411	2.883	30	40	IFEB	
COC1CCN(C(=O)c2csc(Nc3nccc([C@H]4CCCN(CC#N)C4)n3)n2)CC1	585294289	PGCHSIWXVJUDMU-HNNXBMFYSA-N	441.561	2.631	30	40	IFEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(OC)cc2OC)N2NN=NC2=N1	2503059	ISWJBRDCCPUMNM-LJQANCHMSA-N	435.440	2.920	30	40	IFEB	
COc1ccc(OC)c(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)c1	2733063	XSOVWRVUCQUVAI-DJKKODMXSA-N	431.478	2.957	30	40	IFEB	
Cc1c(Cl)cccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	9293338	NNPQQVSEFMPGQF-NFPAXOPASA-N	430.935	2.505	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1	9317633	HOTZDVIUJZJJMP-UHFFFAOYSA-N	437.443	2.653	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)c1	9334099	MGQVNTQGJIFEQO-NRFANRHFSA-N	434.496	2.791	30	40	IFEB	
CC1=C2[C@H]3OC(=O)[C@H](CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)[C@@H]3CC[C@@]2(C)C=CC1=O	12658279	IZUSIXUHJQYHRF-HPRRTYNQSA-N	434.536	2.681	30	40	IFEB	biogenic
CN1/C(=C\C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)C(C)(C)c2ccccc21	13165446	JTSUZGKMMZLRNG-STZFKDTASA-N	441.553	2.513	30	40	IFEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)c1	25963734	ARPUDISVJVYDCB-HXUWFJFHSA-N	444.447	2.786	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	101316097	AGDXGPKEPIOBSG-CGXJIKNUSA-N	448.751	2.618	30	40	IFEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N/O)[C@@H]1O	104315547	JPWKRBICFQIOPE-BPYDLYRRSA-N	431.514	2.594	30	40	IFEB	
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@]2(C(=O)CO)O1	211836744	NTERSHSWHLAIHV-BIDXKPFSSA-N	428.525	2.925	30	40	IFEB	in-vitro
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1OC	409213404	UHMVHEGUKHVNTE-GZQZNAIASA-N	432.498	2.592	30	40	IFEB	
CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1	9244740	HMKZOORVUDGLOQ-KRWDZBQOSA-N	429.498	2.780	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCN(C)C)cc1	13722151	NFFPDFIMQAZJDI-HXUWFJFHSA-N	428.460	2.983	30	40	IFEB	
C=CCNC(=O)CN1CCN(Cn2nc(-c3ccc(N(CC)CC)cc3)oc2=S)CC1	22924470	KIHSHAPPGMWYIY-UHFFFAOYSA-N	444.605	2.596	30	40	IFEB	
CCOC1(OCC)N=C(N)[C@]2(C#N)[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@]12C#N	100223848	NCLXADIGAJSLKZ-HJOGWXRNSA-N	441.491	2.602	30	40	IFEB	
C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(C(=O)OCC)ccc21	100874131	XQRHYIBYVZKIPL-VHXPQNKSSA-N	449.488	2.789	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318786	ABCOIBKXAHBHQV-QSDHIIRHSA-N	430.551	2.929	30	40	IFEB	
CN1C(=O)/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCCO4)S/C1=N/c1nccs1	101495980	ANODLYAEGQEEHU-NJOYJYIGSA-N	426.479	2.990	30	40	IFEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ncnc4cc(F)ccc34)CC2)CC1	1889134458	PPQFCNUAOVOHHV-UHFFFAOYSA-N	425.552	2.784	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)c(OC)c1	9012342	QUFNSMQBOQLMJS-YDJIHCHBSA-N	425.437	2.990	30	40	IFEB	
CC(=O)c1cc(NC(=O)CSc2nc(N)c(C#N)c(C3CC3)c2C#N)cc2c1OCO2	13577404	OURIFIGLSJIBQP-UHFFFAOYSA-N	435.465	2.947	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	18251790	VCPBGZRPZCENNF-YOLHHWNVSA-N	448.541	2.674	30	40	IFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cncn1-c1ccc(F)cc1	35325805	HZTVQJYFYMJYDL-UHFFFAOYSA-N	427.461	2.734	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1	101302035	GVTKZUZRDUJVHV-NSARFRHESA-N	444.578	2.843	30	40	IFEB	
N#CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409359403	OEXBMWBXJAJTNA-UHFFFAOYSA-N	444.201	2.557	30	40	IFEB	
COC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804358	ILZSIIXNBDTFOB-AMRJIULGSA-N	425.437	2.542	30	40	IFEB	
CCN(CC)C(=O)CN1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1	6760283	WBWMJICBDLKXQN-UHFFFAOYSA-N	427.593	2.918	30	40	IFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8739619	GPABCHINUIKWBU-JBCNATCCSA-N	440.496	2.822	30	40	IFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	8921958	ILQHVXQKHGKIQS-FQEVSTJZSA-N	449.467	2.691	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9446588	NWMLDMIGNOHKCC-NCUQJHPUSA-N	448.541	2.674	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CCN(C)C)c1	13688363	RRMRACSJERPNGK-NRFANRHFSA-N	440.496	2.852	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	100879711	SFOHKTWWJPDYTC-NNGLLJABSA-N	447.494	2.519	30	40	IFEB	
O=C(NCCCc1cn[nH]c1)c1cnc(N2CCOCC2)c(C#Cc2ccc(F)cc2)c1	257321039	VZVOKSWUNHTZBL-UHFFFAOYSA-N	433.487	2.543	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	8996881	ORBHBZJOGFSICS-HOGKFDNTSA-N	436.508	2.839	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	9488303	AGDXGPKEPIOBSG-GERDJBSHSA-N	448.751	2.618	30	40	IFEB	
CCOC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)sc(C)c1C	12793917	IWYGPKFNHNBWIP-UHFFFAOYSA-N	435.527	2.673	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	13732201	SPDGIWKUTVDAQT-FQEVSTJZSA-N	442.516	2.574	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	13732203	SPDGIWKUTVDAQT-HXUWFJFHSA-N	442.516	2.574	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCNCCO)cc1	15079944	JZVUOORYSLBZJZ-FQEVSTJZSA-N	444.915	2.899	30	40	IFEB	
CCOC(=O)Cc1nnc(SCC(=O)[C@H](C#N)c2nc(C)cs2)n1Cc1ccco1	23936170	HVUMODFJWVXKRS-AWEZNQCLSA-N	445.526	2.759	30	40	IFEB	
C=CCSc1nc2ccccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	1889139437	DOEGZLYWICSWNK-KRWDZBQOSA-N	434.521	2.793	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2c(N3CCSCC3)nc3ccc(C)cn3c2=O)SC1=S	2409565	VUFHCHVOGUHAEB-PTNGSMBKSA-N	444.607	2.943	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	3631459	DTYKYOVCJZYUAE-LIXBPZJASA-N	428.441	2.771	30	40	IFEB	
COc1ccc(/C=C/C(=O)c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)c(OC)c1	9429547	ZOEANZGCEJBKMC-ONNFQVAWSA-N	428.828	2.798	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	35402000	RVMZVLGNRJHSPE-GCKAQTDUSA-N	443.496	2.967	30	40	IFEB	
Cc1oc(-c2nc(C#N)c(NCc3cccs3)o2)cc1S(=O)(=O)N1CCOCC1	40268122	SCHPQFPUEGCWGV-UHFFFAOYSA-N	434.499	2.809	30	40	IFEB	
CCCCc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	100937060	LKOQVKSXEYLCFN-XTPAXOCXSA-N	438.571	2.886	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316868	NRQXCCORXAWBTA-VSDCOVJQSA-N	437.852	2.874	30	40	IFEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Br)c1	102752482	NQPYIXWKRGYBTQ-GROYHEBESA-N	447.333	2.772	30	40	IFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCn3cccn3)C[C@H]1C)C2=O	604404116	JUWPJUNSYFFNPB-GTJPDFRWSA-N	431.876	2.650	30	40	IFEB	biogenic
N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)c1	5398698	UJXULTIMXDFLTK-RAUXBKROSA-N	448.508	2.542	30	40	IFEB	biogenic,in-vitro
CCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9210579	XHCSVBFNHRBYDZ-LHLOQNFPSA-N	442.435	2.889	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC	9452708	ULZQMLXVJQUVCC-KJODZNIWSA-N	446.550	2.548	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1	33936389	ZTTUZRARXLILAA-LIUKBUMOSA-N	443.496	2.880	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	34080487	ADKSQQOMYDIKJT-AHLAAXOLSA-N	442.508	2.907	30	40	IFEB	in-vitro
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2O)C[C@@H](C)O1	59523007	SUXQIUAVJPSNOQ-ONHWBPOFSA-N	434.474	2.544	30	40	IFEB	
CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C3=C2C(=O)OC3)cc1	71326888	BIOXZFYQKSAZBR-HXUWFJFHSA-N	434.477	2.796	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1cccc(OC)c1)S(C)(=O)=O	220620260	UEDKGADFHFSGGW-HXUWFJFHSA-N	445.541	2.794	30	40	IFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)OCC)cc2)S1	409091393	QDYCUFLWKIQTBZ-VBKFSLOCSA-N	447.509	2.976	30	40	IFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OC(C)=O	409401798	CFONFJCPVFOOAW-NXKWAJLKSA-N	433.258	2.524	30	40	IFEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	3317107	MKFLBCZDEHATBV-UHFFFAOYSA-N	447.900	2.792	30	40	IFEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	9632550	CBTOCMFWZUFKME-UHFFFAOYSA-N	447.900	2.792	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nnc12	12427628	FDYKWAZMDRJNBZ-UHFFFAOYSA-N	448.508	2.919	30	40	IFEB	
CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1CCCC2	13625715	VSFPQNZPDBMQTF-UHFFFAOYSA-N	449.555	2.589	30	40	IFEB	
COc1cc(C(=O)Nc2sc(C(=O)N3CCOCC3)c(C)c2C#N)cc(OC)c1OC	39708650	RFEALDNKUDGETD-UHFFFAOYSA-N	445.497	2.679	30	40	IFEB	
CC(=O)O[C@H]1C2=C(C(=O)[C@H](OC(C)=O)[C@@]3(C[C@@H]3C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O	68601882	LYZWFHSKOKHRBC-ZHPURNOWSA-N	432.513	2.532	30	40	IFEB	
COCCn1/c(=N\C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102754119	OMYVNSLPNKPXHA-OOAXWGSJSA-N	447.882	2.870	30	40	IFEB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)COc2ccc(C#N)cc2OC)ccc1C	8692941	FYBSWYTYUAJSPU-UHFFFAOYSA-N	431.514	2.923	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1	8767449	QAXHDOZQAHCEJR-QFIPXVFZSA-N	449.507	2.557	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	9067315	IBAWAKUHKRWRDI-YDJIHCHBSA-N	439.468	2.977	30	40	IFEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1	9130729	WOQMVGKRRMNXGZ-DOTOQJQBSA-N	432.885	2.500	30	40	IFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)cc2C1=O	9701507	ZYDNLFYIULQWAY-ZDUSSCGKSA-N	435.436	2.611	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O	13686438	YXTORKQZDJYOAN-IBGZPJMESA-N	433.505	2.925	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311052	FVYWXXREUUDIST-FXVRKMHESA-N	437.852	2.874	30	40	IFEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102803446	RWLZOTUIGRWEKO-MRJHHRETSA-N	429.432	2.870	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)NC1=S	9260151	COEHMCVMRWQZRN-WOJGMQOQSA-N	433.489	2.959	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	12875646	IZCYHZAQYDURFA-GTCMEMFRSA-N	446.540	2.923	30	40	IFEB	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccncc1	20310142	NXAOXXFBFXTRSU-HXUWFJFHSA-N	425.485	2.716	30	40	IFEB	
CC(C)CCn1c(N/N=C\c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	33908452	JODNRNBNYDOONG-JMIUGGIZSA-N	433.310	2.678	30	40	IFEB	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC	408692458	MYQRTKYQWFNNIH-NTEUORMPSA-N	447.285	2.874	30	40	IFEB	
COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S	8827538	SNNYMWMOGMIAFH-BOPFTXTBSA-N	446.598	2.649	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9579776	PLTFCIXETYPZOG-LGCYAQKOSA-N	434.564	2.795	30	40	IFEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1	14252363	RVYRPLZJTQLYCK-ZBFHGGJFSA-N	448.570	2.688	30	40	IFEB	
COc1cccc(/C=C2/Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)c1	57176065	LVBOBKDICYWNHH-WZIKDTQPSA-N	441.505	2.959	30	40	IFEB	
N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	89878784	VLWHAFXCSTVFBI-UHFFFAOYSA-N	435.505	2.623	30	40	IFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c(C)n1	102740719	NOOUNUUXRRBOBI-NHFXJNLRSA-N	435.459	2.941	30	40	IFEB	
COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409341735	FHPJSZIXEGRWMI-NSHDSACASA-N	431.832	2.587	30	40	IFEB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccccc2F)N2NN=NC2=N1	10232355	LAVYXDITZMLMBT-GOSISDBHSA-N	439.403	2.751	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	13555652	UZVBONSAXQMDMH-RLCYIWLXSA-N	434.514	2.678	30	40	IFEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1cccc(C#N)c1	24986975	SHBASIFSUDFGNG-UHFFFAOYSA-N	426.267	2.865	30	40	IFEB	
Cc1ccccc1C(=O)Oc1ccccc1/C=N/n1c(=O)c(C(C)(C)C)nn2cnnc12	9637402	JXQIFIAXLSZCHB-DHRITJCHSA-N	430.468	2.993	30	40	IFEB	
C[C@H]1CCc2c(sc(NC(=O)CN[C@H](C)c3ccc(S(N)(=O)=O)cc3)c2C#N)C1	14129663	ALJZTLJOXNNOOA-QWHCGFSZSA-N	432.571	2.681	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC	15890498	YTSOEPRJNHAFCH-RIFXBLHOSA-N	432.523	2.619	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	18198721	ZWOBWEIOFRSXBY-JOCHJYFZSA-N	436.508	2.996	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C	101316475	UYDSZLJNLVFBAW-LXGCGDOSSA-N	427.497	2.798	30	40	IFEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1	8776467	LUXXDBYMIDRNBE-JOCHJYFZSA-N	449.573	2.851	30	40	IFEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc4c(c3)OCC(=O)N4)n2)n[nH]c1=S	12792914	ZFRIJQHVHOWJET-UHFFFAOYSA-N	428.499	2.757	30	40	IFEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1	13058301	VLNMCJGWQQPCLX-UHFFFAOYSA-N	447.460	2.977	30	40	IFEB	
C[C@H](NC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)C(=O)N1CCCCC1	19078904	POFFDPFFNWWZCB-IBGZPJMESA-N	427.508	2.798	30	40	IFEB	
CC(=O)O[C@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@H]5C=CC(=O)O5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1	96113552	SHENECVDVUHQOP-TVQDMORBSA-N	443.540	2.792	30	40	IFEB	biogenic
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2CCN(C)C)cc1	102741661	MUMQGWGREJWBTH-JBCNATCCSA-N	440.496	2.696	30	40	IFEB	
C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccoc1C	3449011	YMHMMEXXBBYNES-UHFFFAOYSA-N	427.442	2.989	30	40	IFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc2c(c1)OCO2	4789128	KZWIGPYSXCKUMT-UOXRKKOCSA-N	441.480	2.980	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1F	13724602	HWMHWMGZRDZUEI-NRFANRHFSA-N	440.471	2.745	30	40	IFEB	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	40063206	RPFILEIGUYZNSL-INIZCTEOSA-N	449.467	2.770	30	40	IFEB	
O=C(NCCN1C(=O)CSC1=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1	72343161	PCDQXWPRKNVSJA-UHFFFAOYSA-N	430.489	2.697	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1	102591740	VGRCMWDUSCYTCW-SBONIWPVSA-N	444.578	2.577	30	40	IFEB	
COc1ccccc1C/N=C/[C@@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408537977	YAPDPBMSAIMSKP-UGVMZYNRSA-N	430.258	2.928	30	40	IFEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC	408691995	AVKQSHJWEPMQJA-NTEUORMPSA-N	447.285	2.874	30	40	IFEB	
N#Cc1c(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCC2	1904767	LNTZNMGETRVJBK-UHFFFAOYSA-N	437.477	2.667	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)c([N+](=O)[O-])c1	9119653	UMBKNWPFEJFJQD-UHFFFAOYSA-N	432.458	2.514	30	40	IFEB	
C#CCOc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1OC	20728463	QYLCTSQPCFCGKD-CQSZACIVSA-N	429.440	2.991	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32508360	HEIBDQWIRIQVJE-ANUZPMASSA-N	444.578	2.843	30	40	IFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)OCc2c(C(=O)OCC)oc3ccccc23)cc1	32868709	GTZUDHRCIOWWPZ-UHFFFAOYSA-N	441.461	2.878	30	40	IFEB	
CC(=O)OC[C@@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	118927852	DCSFDYNORBQIEW-RARQMUBXSA-N	446.540	2.923	30	40	IFEB	
C=CCN(Cc1ccc(C(=O)NC2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1	224474742	NFXQKNFORBMIQI-UHFFFAOYSA-N	427.570	2.888	30	40	IFEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1	409353720	QFBSGIGXVGILTL-NVMNQCDNSA-N	437.433	2.993	30	40	IFEB	
COc1ccc(NC(=O)CO/N=C(\N)c2ccc(-n3nc(C)cc3C)nc2)cc1Cl	58023039	QYUXRGNTYUXPAG-UHFFFAOYSA-N	428.880	2.822	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	118922282	NTDDKQGHIJOKSN-GTCMEMFRSA-N	444.524	2.699	30	40	IFEB	
C(#CCN1CCN(c2ccccn2)CC1)COC1CCN(c2ncnc3c2CCCC3)CC1	1889176620	BPDQHKZCPPESRT-UHFFFAOYSA-N	446.599	2.561	30	40	IFEB	
COc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1S(=O)(=O)N1CCCCC1	13690530	YNHRUSOTOWOIPJ-UHFFFAOYSA-N	447.561	2.760	30	40	IFEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(C(=O)c4ccco4)CC3)C(=O)O[C@@H]1C2	49708046	MHISSMBNWCQCTD-ZQUWWABQSA-N	428.529	2.564	30	40	IFEB	biogenic
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1	102750787	AYMMYVGEGAHADT-NHFXJNLRSA-N	436.443	2.938	30	40	IFEB	
CCOc1ccc(NC(=O)/C(=N/NC(C)(C)C)[C@H]2C(=O)Nc3ccccc3[S@@]2=O)cc1	104297187	ORMFPHAIBARLKU-QDLQUAAUSA-N	442.541	2.896	30	40	IFEB	
Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)nc2ccccc21	8808301	YNTFPECWGNKVIL-UHFFFAOYSA-N	443.554	2.775	30	40	IFEB	
O=C(CN1CC=C(c2ccccc2)CC1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	8882782	KZUOXPZDBKYQOH-UHFFFAOYSA-N	438.553	2.885	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1	9581112	HMUDZNXMYCOGQN-BZHIBMDNSA-N	434.514	2.678	30	40	IFEB	
Cc1cc(C)n2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)nc2n1	13128252	BCRSMXLLCQNEKU-MRXNPFEDSA-N	439.545	2.941	30	40	IFEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1O	18200537	XKFCQPIDEJKFGJ-PIGZYNQJSA-N	437.477	2.797	30	40	IFEB	
COc1ccc(CC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c(OC)c1	25162159	ORHQEEMXWKPRPH-UHFFFAOYSA-N	437.475	2.774	30	40	IFEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C1=O	409046517	LBGOLUYGOVGXCS-MDWZMJQESA-N	440.271	2.679	30	40	IFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1	409407598	MYKXTRKOHNLVGD-OGCKGYDTSA-N	449.379	2.831	30	40	IFEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cc([N+](=O)[O-])ccc1Cl	1862863	XSQJFSNARDFHRB-GWNYQDTMSA-N	437.843	2.859	30	40	IFEB	biogenic
C=CCn1c(SCC(=O)N2CCN(c3ncccn3)CC2)nnc1C1CCCCC1	14125723	QPYHOWWKDCKUQN-UHFFFAOYSA-N	427.578	2.743	30	40	IFEB	
C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@H](O)[C@@]21C	70680907	YOBKNLPGHFIFPD-LVDFLNIKSA-N	435.568	2.965	30	40	IFEB	
NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccc(I)cc2)C1=O	100512314	NMOBMVMDCLWEEF-XSFVSMFZSA-N	449.277	2.549	30	40	IFEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311075	ZYXNUOOAIYOQDR-FTOQEHEOSA-N	442.868	2.607	30	40	IFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccco1	102512568	QNNQTSIRENJCQG-ZMESVYRVSA-N	443.500	2.775	30	40	IFEB	
O=C(O)c1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408740816	IFLHQGSVWYUDHX-UMXKZIAQSA-N	446.282	2.914	30	40	IFEB	
C[C@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N/Nc1nn[nH]n1	409335283	LBYWWIAYPJLGJE-ZAXZPUGQSA-N	427.513	3.312	30	40	IFEB	
CCOC(=O)COc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC	1019372	WBQVFCYIVUYCMD-MRXNPFEDSA-N	441.278	2.617	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9123355	RJPJZILDJAHSKP-MRJHHRETSA-N	440.471	2.588	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306304	QUWNIVBAZVSUEP-OAVRJRIGSA-N	434.514	2.678	30	40	IFEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118919138	JQASNYDWCUYKKR-MAERGTIASA-N	442.556	2.887	30	40	IFEB	
CCC[C@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	253527954	VOVIALXJUBGFJZ-LUOOCCKISA-N	430.541	2.717	30	40	IFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1	9356454	QNXPYFBGGIGVFY-UHFFFAOYSA-N	443.525	2.648	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	13554439	DBVXCUSQQOMQBN-MFHOCOOASA-N	428.579	2.959	30	40	IFEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	13554475	NWFKIRPBGAVVHL-NCCQTLTRSA-N	448.541	2.544	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1	101314795	MHZPBXWDHRMOJO-PFXHXHRVSA-N	448.541	2.987	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)[C@H]1CCCO1	105348120	OVKZVYYHRRGHMQ-BWPPVVIJSA-N	435.354	2.774	30	40	IFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)c(OC)c1	9451847	INHRLDFYRNEESJ-BSJFBBQISA-N	440.587	2.737	30	40	IFEB	
Cc1ccc(-n2c(Sc3c(C#N)c(=O)n(C)c(=O)n3C)nnc2-c2ccccc2)cc1C	9738126	RVIGNIBFHNPAGY-UHFFFAOYSA-N	444.520	2.971	30	40	IFEB	
N#Cc1c(N)sc2c1CCN(c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])C2	12554226	AABUZXJDKBFWTM-UHFFFAOYSA-N	432.405	2.966	30	40	IFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1Br	100230542	DLNHTZDDFLKBTB-ZPZLFONNSA-N	431.286	2.853	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1)c1ccc(F)cc1	8860146	NYKRNBCIGVYNIF-FQEVSTJZSA-N	425.460	2.521	30	40	IFEB	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2-c2ccccc2)c1	9508536	NLRIQBXUANMJQL-UHFFFAOYSA-N	449.488	2.685	30	40	IFEB	
COc1ccccc1CN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	13554970	KEGFKXAFCACSJZ-HLKSHAFXSA-N	448.541	2.674	30	40	IFEB	
C=CCN(Cc1cccs1)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	21930201	ARRFJJXFYCQIDH-UHFFFAOYSA-N	436.555	2.606	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	101309549	KYCPVKOQYVEDRL-JLBSRVSVSA-N	440.468	2.948	30	40	IFEB	
N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	206606115	HYXJUYSHBVCUGX-UHFFFAOYSA-N	425.436	2.562	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222655046	XMUGLBISCLBBDZ-UHFFFAOYSA-N	433.505	2.926	30	40	IFEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@]21C	257350167	VGWHXLPBXXDYHH-JBQPXDSKSA-N	448.556	2.955	30	40	IFEB	
Cc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCCC1	9665260	KIDDHGMENQTNOU-UHFFFAOYSA-N	441.509	2.837	30	40	IFEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CN(C(=O)c2ccccn2)CCO1	19015997	APSMYSYZJRLSEJ-SANMLTNESA-N	442.519	2.900	30	40	IFEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2cc(OC)ccc2OC)[C@@H](C#N)C(=O)N3)cc1	19973918	PNJADVVKBMSADT-AEFFLSMTSA-N	447.451	2.763	30	40	IFEB	
C=CCn1c(N2CCN(C(=O)C3CCCCC3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556082	XPLCYZDAHZFWHN-UHFFFAOYSA-N	438.528	2.583	30	40	IFEB	
COCCCNC(=O)COc1ccc2c(c1)O/C(=C/c1cccc(OC)c1OC)C2=O	526052333	CJJWLFWFTPUXSY-UDWIEESQSA-N	427.453	2.852	30	40	IFEB	
Clc1cccnc1N1CCC(OCC#CCN2CCN(c3ccccn3)CC2)CC1	1889149408	QZCSCATYUQJIRW-UHFFFAOYSA-N	425.964	2.941	30	40	IFEB	
N#Cc1nc2c(S(=O)(=O)c3ccccc3)c(N)n(CCc3ccccc3)c2nc1C#N	1320770	DTXJVQKRSNZFNR-UHFFFAOYSA-N	428.477	2.832	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c1C	9067654	VOHDIEKXAIWLGG-QGZVFWFLSA-N	431.514	2.620	30	40	IFEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O	9591723	QTXLSAZZLYNKAX-QFIPXVFZSA-N	441.509	2.501	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1	13557017	VGRCMWDUSCYTCW-RXUIDFICSA-N	444.578	2.577	30	40	IFEB	
C=C(C)[C@H]1Cc2c(cc(O)c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	14829210	JCJPVNDLAAXNEX-WNHYQHMGSA-N	426.421	2.513	30	40	IFEB	biogenic,in-vitro
C=C(C)CN1CCN(C(=O)CN2C[C@@H](c3csnn3)[C@H](c3ccccc3C)C2)CC1	19237426	WRSYXEUDHNVGMK-LEWJYISDSA-N	425.602	2.750	30	40	IFEB	
Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1	20310466	FPROYGIAMMHISO-QFIPXVFZSA-N	436.508	2.920	30	40	IFEB	
COC(=O)C(C(=O)CSc1nncn1-c1ccccc1OC)=C1Nc2ccccc2N1	20897773	ZSGVNHGWTFOFML-UHFFFAOYSA-N	437.481	2.859	30	40	IFEB	
COC(=O)c1ccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)s1	25164638	RETKOQAEJNNNFH-UHFFFAOYSA-N	427.461	2.676	30	40	IFEB	
Cc1ccc2nc(NCCCNS(=O)(=O)c3ccc4c(c3)OCCO4)c(C#N)cc2c1	35313093	CBTFAPPDUOELHB-UHFFFAOYSA-N	438.509	2.967	30	40	IFEB	
Cc1ccccc1[C@H](NC(=O)/C(O)=N/c1ncn(CC(=O)N(C)C)n1)[C@H]1CCC[C@H](C)C1	95461369	LLMBJDYLCMLHJU-RIFZZMRRSA-N	440.548	2.947	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316867	NRQXCCORXAWBTA-FXVRKMHESA-N	437.852	2.874	30	40	IFEB	
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3cccnc3)C2)cc1	4259003	BRGGTTYHSKXIIQ-FXAWDEMLSA-N	439.475	2.627	30	40	IFEB	biogenic,in-vitro
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	8871835	NBHDOGNQHJXLRO-FQEVSTJZSA-N	437.452	2.505	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9581023	OOQYQIVIKPXZKE-GSMFSZRYSA-N	446.550	2.548	30	40	IFEB	
C=CCN(CC(=O)Nc1ccc2c(c1)OCCCO2)S(=O)(=O)c1ccc(C(C)=O)cc1	9882933	XAWSQZFKDFSXMP-UHFFFAOYSA-N	444.509	2.866	30	40	IFEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	14252357	RVYRPLZJTQLYCK-GDBMZVCRSA-N	448.570	2.688	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1	18251459	CHWCELVJJKLLGL-IOGQSSPCSA-N	434.514	2.745	30	40	IFEB	
CCC[C@H](O)O[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	21999642	AHBITDWKGYOVSC-JRMPYUKISA-N	432.557	2.556	30	40	IFEB	
N/C(=N\OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1	23656374	ABYLHQCSCDBMMI-UHFFFAOYSA-N	430.530	2.527	30	40	IFEB	
O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC#CCOc1ccc2c(c1)OCO2	90731047	WTSAAAZTCHNEER-UHFFFAOYSA-N	427.400	2.936	30	40	IFEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(OC)c21	100909624	FDIAFTGNDQNPFT-MRCUWXFGSA-N	431.539	2.889	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101306706	XMYCMRRKFZRRRF-FGRRUMEVSA-N	430.551	2.535	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c1C	102928850	LIIILUDCHYOAGP-QOJBNDRUSA-N	439.512	2.792	30	40	IFEB	
CCCN(CCC)[C@@H](C)C(=O)N1CCOC[C@@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	306134868	OAEXMUPOACDYMM-ZCVJKFOLSA-N	443.592	2.652	30	40	IFEB	
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2227065	POVQWNHPWGIDOR-LJQANCHMSA-N	431.496	2.753	30	40	IFEB	
COc1cc(OC)cc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1	13592520	LMEHRGKQSMYIHO-ZEYQEJGOSA-N	432.523	2.619	30	40	IFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(OC(C)C)c1	13691634	DIIXIPVCMNJBNY-FQEVSTJZSA-N	426.517	2.954	30	40	IFEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@H]1CCCN12	33821719	UWZWMUVFZUQWAW-FYBXHKAZSA-N	443.503	2.707	30	40	IFEB	
C#CCOc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC	108289738	XNGLJAFDXYSBJT-DHDCSXOGSA-N	444.827	2.833	30	40	IFEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1	222958413	IBXSNKMBZGKMJU-QGZVFWFLSA-N	426.513	2.974	30	40	IFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)C1=O	409081014	OWHWKNDHRLKEOA-JYRVWZFOSA-N	439.873	2.761	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1	6445655	RSYLEQPYDDWENX-INIZCTEOSA-N	447.241	2.928	30	40	IFEB	
C=CCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	9001489	OFOVOEJCLLWHME-ZVHZXABRSA-N	430.468	2.634	30	40	IFEB	
C#CC(CC)(CC)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	9469223	AUMLPWUPQSQIAW-UHFFFAOYSA-N	447.601	2.620	30	40	IFEB	
N#CCCn1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c2ccccc21	9471004	QKKCIBHLSGGGCV-XMMPIXPASA-N	428.448	2.967	30	40	IFEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)N1	71282035	UALHRZASEPKLPY-GTQIFZCBSA-N	434.283	2.809	30	40	IFEB	
C=CCN1CCC[C@]2(CC1)CN(C(=O)C[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	72394474	YUZAXPMNNORLPL-CVDCTZTESA-N	432.586	2.643	30	40	IFEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2ccccc21	100874258	JKOWICVUQUGBBL-DQRAZIAOSA-N	443.550	2.651	30	40	IFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1	409401245	ASVRWHMIGRPONZ-WZBLMQSHSA-N	434.408	2.932	30	40	IFEB	
CSCC[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1	3441908	VUKANVQIAAAHSB-HNNXBMFYSA-N	435.889	2.838	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(OC)c2)cc1	9488759	BVVGGUUUZZZPCU-ZSBAHVMLSA-N	446.550	2.548	30	40	IFEB	
C[C@](C#N)(COc1ccc(F)c(F)c1)NC(=O)C1=NN(Cc2ccccc2)C(=O)CC1	79071928	MMASYAWFJPGNBJ-QFIPXVFZSA-N	426.423	2.921	30	40	IFEB	
COC(=O)COc1cc(Br)c(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	408749487	HISQOOAICVOPLB-GXHLCREISA-N	439.222	2.759	30	40	IFEB	
C=CCN1CCN(C(=O)[C@@H]2CN(CC3CCOCC3)[C@H]3c4cc(F)ccc4OC[C@@H]23)CC1	1772595901	RVGMQYGXHBJTOK-GPXNEJASSA-N	443.563	2.564	30	40	IFEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	9187854	NIYTZZUAUHJQEA-LSDAEQDQSA-N	442.868	2.607	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(C#N)c2)c1	9493990	HADQBIPLYUFVCR-UHFFFAOYSA-N	442.541	2.678	30	40	IFEB	
COc1cc(OC)cc([C@H](NS(=O)(=O)Cc2ccc(C#N)cc2)c2nccn2C)c1	10749001	BXOBUVSOGOJHRC-FQEVSTJZSA-N	426.498	2.518	30	40	IFEB	
Cc1ccc(S(=O)(=O)N2CCN(/C(S)=N\Cc3ccc4c(c3)OCO4)CC2)cc1	13683117	CCKGBYDPIJWDON-UHFFFAOYSA-N	433.555	2.516	30	40	IFEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1C	20309860	FHJCDWRAXVFYBO-QFIPXVFZSA-N	436.508	2.920	30	40	IFEB	
CCOc1ccc(-n2c(C)cc(/C=N/NC(=S)NCCN3CCOCC3)c2C)cc1	25386849	BRGNXPAUCGTZGE-LFVJCYFKSA-N	429.590	2.623	30	40	IFEB	
C#CCN(C(=O)CSc1cc(C)c(Br)cc1C)[C@@H]1CCS(=O)(=O)C1	40158097	PQKXLRJQXWDQOC-CQSZACIVSA-N	430.389	2.807	30	40	IFEB	
CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	85210718	TZFZVQNBXVBQDC-YTFORWJDSA-N	436.520	2.643	30	40	IFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cnn1-c1ccccc1	102879424	XYSNMVDDCBZGBE-HOGKFDNTSA-N	445.523	2.949	30	40	IFEB	
Cc1ccc(S(=O)(=O)OCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1C(=O)O	226858573	ZRZHXBOYLCRUOO-UHFFFAOYSA-N	439.445	2.848	30	40	IFEB	
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)CSCC(=O)O	12873860	BISACJKFFWCVNW-OSKMNGBNSA-N	436.570	2.607	30	40	IFEB	biogenic
CCOc1ccc2c(c1)/C(=C1/S/C(=N\S(=O)(=O)c3ccc(C)cc3)NC1=O)C(=O)N2	13425456	VQPNHDIOIHWCQF-MSUUIHNZSA-N	443.506	2.665	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)[C@@H]1CCCO1	15894411	FRNHSCMVRMEJEB-ABOIIOPRSA-N	435.354	2.774	30	40	IFEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2c[nH]nc2C)C1	19582380	FPCFNMKFCXSJFE-RUZDIDTESA-N	444.539	2.942	30	40	IFEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC	102539809	IUSFZFOBVFULRE-AQJJMAKXSA-N	446.550	2.615	30	40	IFEB	
CCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919180	DQQYZVHELQARKN-QOMWVZHYSA-N	442.435	2.889	30	40	IFEB	
CCC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)c(C)c1	1889224922	HVKUOYRWBJRKCX-MJGOQNOKSA-N	439.541	2.510	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	15890556	ZZFYXUMJVVZPPL-LFKKDODXSA-N	438.571	2.886	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(O)cc2)cc1	16741471	NOGKARNVCIWNKL-NRFANRHFSA-N	439.464	2.544	30	40	IFEB	
Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	97664317	AEPOJKLKWGOGMZ-WOJGMQOQSA-N	448.508	2.974	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	102711877	DBVXCUSQQOMQBN-LPDJZZSPSA-N	428.579	2.959	30	40	IFEB	
COC(=O)C[C@H](c1cccc(O)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604406310	GVVSVYQWVZEKFI-MCRQTXEHSA-N	425.437	2.542	30	40	IFEB	biogenic
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccccc2Br)C1=O	1958908	SSQRIASXZHMHDP-ZHZULCJRSA-N	447.274	2.615	30	40	IFEB	
C#CCOc1ccc(Br)cc1[C@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2	2502632	NYDYSRXJOJAOHH-MRXNPFEDSA-N	432.270	2.925	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	8744144	WQESOXDJAKVMRN-LFVOPCPISA-N	425.441	2.587	30	40	IFEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11851608	JIXIBVQPBVIOIK-WXVFVKJXSA-N	447.538	2.733	30	40	IFEB	
Cc1ccc(S(=O)(=O)/N=C(\O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1C	57531091	XHTDCWKKCCRAIV-UHFFFAOYSA-N	430.935	2.901	30	40	IFEB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1	57703650	KJDBZTRAZSKPCX-UHFFFAOYSA-N	427.526	2.632	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	102532551	WYAFGJSKXYHIAS-WOOAAIBNSA-N	426.425	2.980	30	40	IFEB	
CCOc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)c(Br)cc1OC(C)=O	8496112	ZLOWWVNNHYBEDR-NSIKDUERSA-N	427.276	2.880	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1	9328205	CLDGAGPETFKPJO-JBCNATCCSA-N	440.496	2.696	30	40	IFEB	
Cn1cccc1Cc1nnc(SCC(=O)NO)n1-c1ccc(OC(F)(F)F)cc1	9829542	CABSLDQXKAIAOI-UHFFFAOYSA-N	427.408	2.693	30	40	IFEB	
CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1	14244132	KBKVUBLESBLTRD-UHFFFAOYSA-N	426.498	2.556	30	40	IFEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1sc(N)nc1C	16755340	OEPOCJBMRWBJKU-UHFFFAOYSA-N	444.542	2.996	30	40	IFEB	
C#CCn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2cc(OC)ccc21	34715043	SBXJPLWINLNZAR-UZYVYHOESA-N	432.552	2.600	30	40	IFEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)c1	40050577	HATBDZLWMSHANE-UHFFFAOYSA-N	434.408	2.705	30	40	IFEB	
COC(=O)COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1	409304614	KFPPLWMUERJBNJ-UHFFFAOYSA-N	430.258	2.901	30	40	IFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1CCCN1C(=O)c1cccs1	3350360	GBBDOECECIAXIN-ZDUSSCGKSA-N	433.511	2.788	30	40	IFEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	8974533	ZYXNUOOAIYOQDR-LCJLFDQKSA-N	442.868	2.607	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	9447829	XMEWTNZMACLBMM-RLCYIWLXSA-N	434.514	2.678	30	40	IFEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@@]2(NC(=O)c1ccco1)C(F)(F)F	13513940	RNYMVNLUPPTJMV-MPBGBICISA-N	440.418	2.975	30	40	IFEB	
N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1Cl	34853974	OYLZBXYWNYPTRK-MDWZMJQESA-N	444.944	2.768	30	40	IFEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(C(=O)c2ccco2)CC1	49662137	MHISSMBNWCQCTD-XEKLICLBSA-N	428.529	2.564	30	40	IFEB	biogenic
C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCN(C(=O)c3ccccc3)CC2)[C@@H]2[C@H]1C[C@@H]1O[C@]12C	100768714	AQKVTOZBUQIDGD-ATMHWFRXSA-N	436.552	2.746	30	40	IFEB	biogenic
O=C1C(=O)N(CCO)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Br)cc1	102483967	MASJPGGXQHEUAN-IBOXJLQUSA-N	447.241	2.771	30	40	IFEB	
N#C/C(C(=O)Nc1ccc(F)cc1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	6148106	WYSFGAQMOAKBMU-XVXXCEHASA-N	442.475	2.575	30	40	IFEB	
Cc1ccc2oc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc(=O)c2c1	14128911	DSSFLXXBXUZSBZ-UHFFFAOYSA-N	425.466	2.824	30	40	IFEB	
CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2Cl)c(OC)c1	95976693	KELKOYWYFOCNKM-UHFFFAOYSA-N	429.907	2.783	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	8996507	FBAWBFANRQWSDW-LFVOPCPISA-N	425.441	2.587	30	40	IFEB	
C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C	10059513	RBASZMJXXJGRCV-QUWSGOTNSA-N	435.571	2.763	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1	13692053	XMYFJYLTNMUJFW-HXUWFJFHSA-N	435.484	2.900	30	40	IFEB	
O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1	20218888	GDHSOYNKOGIRNA-BXKJMJEDSA-N	426.444	2.729	30	40	IFEB	
COc1cccc(/C=C2/Oc3c(cc4c(c3C)OCN([C@@H]3CCS(=O)(=O)C3)C4)C2=O)c1	57176064	LVBOBKDICYWNHH-BSNPHMGVSA-N	441.505	2.959	30	40	IFEB	
C#CCOc1c(Br)cc(Br)cc1/C=C1/C(=O)NC(=S)N=C1O	96593805	PTPFYPGUJGRPAK-UHFFFAOYSA-N	444.104	2.978	30	40	IFEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1OCC	409199105	BCKCHWUSERBIQA-BKAYVGFPSA-N	446.525	2.982	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2c(N[C@H](CC)CO)nc3c(C)cccn3c2=O)SC1=S	1480725	PRCXVXJOKMODHF-NWFCWYBLSA-N	430.555	2.573	30	40	IFEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1	3275704	WVPWOMLDWCMLNF-UHFFFAOYSA-N	446.440	2.731	30	40	IFEB	
C/C(O)=N\c1ccc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1	12682796	NIQCNKWTYRAPJH-LJQANCHMSA-N	430.482	2.672	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306299	QUWNIVBAZVSUEP-RQIDFLJBSA-N	434.514	2.678	30	40	IFEB	
Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O	609632631	GDKPWJWSJMPDQZ-MRXNPFEDSA-N	439.415	2.849	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc4c(c3)OCCO4)nnc12	3316485	HDYBMCBTYZVIRC-UHFFFAOYSA-N	434.477	2.976	30	40	IFEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21	8686394	SHYFJMRMOTUTMX-XKGFGPFHSA-N	448.306	2.731	30	40	IFEB	aggregator
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(C)cc2)cc1	9243610	CEIWCEBCUAPZRE-NRFANRHFSA-N	425.481	2.981	30	40	IFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)c(OC)c1	9451851	INHRLDFYRNEESJ-DJCGZYENSA-N	440.587	2.737	30	40	IFEB	
N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1Cl	9633303	QCRXKWMEFUFSRD-UHFFFAOYSA-N	447.900	2.792	30	40	IFEB	
COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)cc1	12421133	NFTRDAVYFJTRGN-UHFFFAOYSA-N	440.481	2.986	30	40	IFEB	
CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)ccc21	25163598	HUQFKYCSMQFAQY-UHFFFAOYSA-N	446.486	2.737	30	40	IFEB	
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	36377943	VOVIALXJUBGFJZ-CMVRJZLVSA-N	430.541	2.717	30	40	IFEB	
O=S(=O)(CCS(=O)(=O)c1ccc(F)cc1)/N=C(\O)c1ccc(-c2ccccc2)[nH]1	78989122	CVYJQYMYCXZIKE-UHFFFAOYSA-N	436.486	2.929	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	101634924	FSNVEWXSIOZVMV-GXELXYTFSA-N	444.578	2.794	30	40	IFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br	222324697	DLNHTZDDFLKBTB-GZSPOHKISA-N	431.286	2.853	30	40	IFEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)OC	409343289	DKRWYVCILJLWLE-UHFFFAOYSA-N	437.452	2.663	30	40	IFEB	
Cc1cc(Nc2nc(C(=O)NCCOC(C)C)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585294698	UCSRWYHCMCLWAH-MRXNPFEDSA-N	443.577	2.843	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H](COc2ncc(Br)cn2)C1	1775969698	GXHXACOGSFQWRZ-CYBMUJFWSA-N	437.319	2.590	30	40	IFEB	
CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3cccc([N+](=O)[O-])c3)CC(=O)N21	1900585	VEQKGCHNBDSMDN-OGBFJMLUSA-N	431.452	2.941	30	40	IFEB	biogenic
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1	8738410	FHWAVXZREVXMDN-HXUWFJFHSA-N	427.453	2.937	30	40	IFEB	biogenic
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1	8990932	ZLVRNZYYAMVVHS-DBWZVEGISA-N	445.566	2.676	30	40	IFEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1	9130727	WOQMVGKRRMNXGZ-NVXWUHKLSA-N	432.885	2.500	30	40	IFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cc(/C=C/C(=O)O)cc(OC)c1OC	13262218	BFGTXTCYTZBSQS-MDZDMXLPSA-N	446.481	2.518	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)[C@@H]1CCCO1	15894518	WNIARNRLBVSFSA-DLPRYXMGSA-N	435.354	2.774	30	40	IFEB	
N#Cc1nc(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)oc1N1CCOCC1	2424540	AEHPTIDBODCFPY-DHDCSXOGSA-N	430.486	2.923	30	40	IFEB	
N#Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1	3473105	WGLZKYWBPPRVEL-UHFFFAOYSA-N	435.505	2.623	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	9447826	XMEWTNZMACLBMM-XMNZFODUSA-N	434.514	2.678	30	40	IFEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1	9664581	ITCKWWHISMUGSJ-UHFFFAOYSA-N	441.509	2.918	30	40	IFEB	
COc1ccc2c(=O)n(CC3CCN(c4nc5c(cc4C#N)COCC5)CC3)cnc2c1	1889208819	JKTPDKRJNDUNSW-UHFFFAOYSA-N	431.496	2.661	30	40	IFEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCN3CCOCC3)c(=N)c1[C@H]2c1ccccc1	2414157	HMUVWBQRHWAIOH-FQEVSTJZSA-N	434.540	2.862	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)c1C	4039827	DCNVTVDGZBNHNZ-LJQANCHMSA-N	443.500	2.850	30	40	IFEB	
CC/C(CN1C(=O)c2ccccc2C1=O)=N\OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	8434987	ZCIIISAJTNVLHD-UDWIEESQSA-N	426.341	2.722	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c1C	8818032	TWUGVZORUUUJCL-HXUWFJFHSA-N	446.463	2.987	30	40	IFEB	
CSc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	9139148	RROGVRXBXQHVOA-CPNJWEJPSA-N	436.515	2.784	30	40	IFEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(O)cc2)cc1OC	18199280	XNEKQCKLGDODAQ-SZNDQCEHSA-N	433.468	2.999	30	40	IFEB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1C	34858793	BTYRGCITZRELSG-UHFFFAOYSA-N	446.598	2.798	30	40	IFEB	aggregator
N#Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Br)cc4)N4CCCN4[C@H]3C2=O)cc1	102689081	CBMAMNOFCPYNPT-IPMKNSEASA-N	437.297	2.856	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccn2)/C1=C(\O)c1cc2ccccc2o1	102708412	HLSOSYFKACLBSY-HOGKFDNTSA-N	447.491	2.972	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1F	102742785	GFINGEAUNYWPCQ-NHFXJNLRSA-N	436.443	2.938	30	40	IFEB	
Cc1c(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2C)cccc1C(=O)O	408966306	ZMBAVAIPFMUWKM-FIBLLSQRSA-N	425.466	2.791	30	40	IFEB	
C=CCNc1nnc(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)s1	9724274	VSYXLHKGICXOKE-CQSZACIVSA-N	430.621	2.577	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	33834203	DTYKYOVCJZYUAE-ONUMYQOESA-N	428.441	2.771	30	40	IFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1	33936454	ADPJUNZCXPRHHI-GIJMVEMTSA-N	431.485	2.781	30	40	IFEB	
CCc1c(C(=O)NCC#CCNC(=O)c2cnn(C(C)(C)C)c2CC)cnn1C(C)(C)C	681338684	FKJWYERPUKHHNL-UHFFFAOYSA-N	440.592	2.878	30	40	IFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1	9186726	GTDSUVHGKREZPF-YDJIHCHBSA-N	428.460	2.871	30	40	IFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1cccc(OC)c1OC	9271847	PIXHVXBTVAYQMK-NHFXJNLRSA-N	439.512	2.862	30	40	IFEB	
COc1ccc(CCNC(=O)C(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)cc1OC	9409886	CJEJWXKPJFVZMN-UHFFFAOYSA-N	443.525	2.786	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	9487594	NRQXCCORXAWBTA-ZNEFHUSISA-N	437.852	2.874	30	40	IFEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCCCC)cc1	9489368	PTZLHYAKSUUZGZ-LJQANCHMSA-N	439.512	2.824	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)cc1	102872659	OJGSLBJCDNYCAQ-OBVHCKHUSA-N	448.523	2.943	30	40	IFEB	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)O)cc(OC)c1OC	35170744	LBGMDFSGRRMHKF-IBGZPJMESA-N	441.436	2.765	30	40	IFEB	
COCCCn1/c(=N\C(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101040763	SBZTVYDRWVPMTK-MEFGMAGPSA-N	427.464	2.607	30	40	IFEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101305025	MIIRLCWGZCGXFZ-ZYGCFWSJSA-N	432.523	2.727	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)s1	102494014	FMMYVDNKCJPEEE-LFVOPCPISA-N	441.553	2.904	30	40	IFEB	
Cc1ccc(N/N=C(\C#N)c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1	9090449	QIWXILBIUNVQML-JJIBRWJFSA-N	441.538	2.965	30	40	IFEB	
O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCOCC1	13286399	RCWZHJIBZMYXSU-PXLXIMEGSA-N	440.481	2.897	30	40	IFEB	
COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(C#N)cc3)NC(=S)N[C@@]2(O)C(F)(F)F)cc1	28467108	VABPXYAAUKEZDI-BXWFABGCSA-N	435.427	2.836	30	40	IFEB	
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(Br)c1OC	100300247	KAOBUIFRFVRRHR-ASRGOMTDSA-N	431.286	2.853	30	40	IFEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCc4ccnnc4)cs3)n2)C1	585294709	UIHNQUXWXSHFRM-INIZCTEOSA-N	434.529	2.705	30	40	IFEB	
Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1	1575615	NGPYZQVKGHLXAL-QZTJIDSGSA-N	440.539	2.962	30	40	IFEB	
C#CCOc1c(Br)cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OCC	9295577	TVRBOPLSBMPTRZ-AATRIKPKSA-N	436.218	2.727	30	40	IFEB	
CN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C1(C#N)CCCCC1	9390510	VGONSMVEJCKEDR-UHFFFAOYSA-N	436.512	2.965	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1	44902900	RZAPZGNFDCBXSW-UHFFFAOYSA-N	427.526	2.780	30	40	IFEB	
N#C[C@H](C(=O)Nc1ccc(C(N)=O)c(Cl)c1)c1nc(=O)c2c(C3CC3)csc2[nH]1	95455126	VRQXEGCUMKIUFB-NSHDSACASA-N	427.873	2.860	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C(=O)NC1=S	408901436	FEIGKLDMCAFZJR-NTEUORMPSA-N	440.437	2.603	30	40	IFEB	
COC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3OC)c(=O)c2C#N)cc1	409197549	IMPNOFCOTWAISI-XFXZXTDPSA-N	431.404	2.768	30	40	IFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)OC(C)C	409340742	AZXIDOIRXJFSFZ-UHFFFAOYSA-N	425.441	2.713	30	40	IFEB	
O=C(CN1C(=O)c2cccc3cccc1c23)N=C1C=CC(=[S@](=O)(O)N2CCCC2)C=C1	409416090	UHLJQVNTYXAZOF-UHFFFAOYSA-N	435.505	2.834	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2OC)cc1	9580564	ZYNJOSQETDSJRM-WLSHBCHJSA-N	446.550	2.548	30	40	IFEB	
C#CCOc1cccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c1	31807500	LNPALUHALOTUGM-SFHVURJKSA-N	431.481	2.634	30	40	IFEB	
CCOC(=O)c1cn(CC(=O)N[C@@](C)(C#N)C2CC2)c2cc(Br)ccc2c1=O	79051145	FDJKEJDEQADEFW-FQEVSTJZSA-N	446.301	2.749	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)C(C(=O)OC)=C1C	409018868	ZPOXAHKXVJVNQF-CPNJWEJPSA-N	442.493	2.617	30	40	IFEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1	9458424	BONYBISOVDTMNV-HXUWFJFHSA-N	440.452	2.744	30	40	IFEB	
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)CC2)cc1	10568638	UEAWAKZUJVFPDB-KRWDZBQOSA-N	427.526	2.604	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	13555648	UZVBONSAXQMDMH-QFKKMDGZSA-N	434.514	2.678	30	40	IFEB	
CCOC(=O)/C(=N/Nc1cc(C(F)(F)F)ccc1Cl)NCCCN1CCOCC1	15906292	YJNSWLYCDXTCII-UHFFFAOYSA-N	436.862	2.959	30	40	IFEB	
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(Br)c1OC	226662939	KAOBUIFRFVRRHR-LMSIOWEXSA-N	431.286	2.853	30	40	IFEB	
C#CCOc1c(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1OC	408826854	TZQOQQFLPOXGOR-HNNXBMFYSA-N	439.331	2.826	30	40	IFEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(C)c2cc1Cl	13655410	OTVDFFCNYFEAER-CYBMUJFWSA-N	439.917	2.556	30	40	IFEB	
CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc4c(c3)OCCO4)NC2=O)cc1	3363175	OHUMVTLRIJCDKA-SFHVURJKSA-N	425.466	2.908	30	40	IFEB	
CCOC(=O)c1c(C)oc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C#N	3437978	QUAJOYTZOWMNGR-UHFFFAOYSA-N	439.877	2.792	30	40	IFEB	
CCCCOc1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9419980	KRTPJMAFLUUXJI-RNEKCMENSA-N	438.571	2.646	30	40	IFEB	
C[C@@H]1CCC[C@H](N2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)[C@@H]1C	30874590	GCQSNAMFGIYCLD-IOASZLSFSA-N	429.384	2.728	30	40	IFEB	
CCCCCn1c(N/N=C\c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	31857589	OFLGEOJVJWWQBH-JAIQZWGSSA-N	433.310	2.822	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1	101302044	GVTKZUZRDUJVHV-GOQWEPIVSA-N	444.578	2.843	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101313689	QCDVEZLSLHNPQJ-VAIHUBBGSA-N	446.550	2.548	30	40	IFEB	
C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(C(=O)OC)cc1	102960500	ZKOMLDXKWHIFPM-NZSCJIQFSA-N	436.493	2.777	30	40	IFEB	
CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)/N=C3/NCCS3)cc2)cc1	13140019	UZXDJSAJRGOUOR-UHFFFAOYSA-N	449.554	2.508	30	40	IFEB	
CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1	13526003	GUFGSJJMIMFZKT-INIZCTEOSA-N	444.534	2.512	30	40	IFEB	
C#CCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(S(N)(=O)=O)ccc21	100875617	BYAWDMQEUIUDES-QJOMJCCJSA-N	439.440	2.743	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318341	YMKSPBJHXBDBJS-NJOYMBDGSA-N	430.551	2.535	30	40	IFEB	
Cc1ccc(C)c(-n2c(=O)/c(=C\c3ccc(C)s3)s/c2=C(/C#N)C(=O)NC2CC2)c1	105752494	ZDJKLQVLNLLPDT-JBZNWQLNSA-N	435.574	2.667	30	40	IFEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1	409353665	PGYKAVXGAKBNEM-UHFFFAOYSA-N	448.351	2.988	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1OC	8817052	WWWDBCUXHGFVRS-SFHVURJKSA-N	445.541	2.917	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9446586	NWMLDMIGNOHKCC-NCCQTLTRSA-N	448.541	2.674	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1	9448674	VKHGOEVXKRBPPJ-DJCGZYENSA-N	436.555	2.640	30	40	IFEB	
CCCn1c(COc2ccccc2C#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	12603880	FBHSSMVWIOMLMU-UHFFFAOYSA-N	440.525	2.918	30	40	IFEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)nc1C	22972948	OBZBVTNPNQICKR-CYBMUJFWSA-N	427.511	2.905	30	40	IFEB	
Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	29193858	ZIZRZRVINNPGOO-QGZVFWFLSA-N	436.537	2.926	30	40	IFEB	
CCOC(=O)C(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O	1709646	FNWQCORNSZFAMW-UHFFFAOYSA-N	432.384	2.948	30	40	IFEB	
CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])cc2/C=N/Nc2nncn2N)CC1	8659855	ABKGGLNIWRSWJE-YDZHTSKRSA-N	441.540	2.819	30	40	IFEB	
COC(=O)[C@H](/C(=N/N)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc(Cl)cc2nc1O	18125892	LNYJQMPOOARILC-BDTAHIOXSA-N	441.875	2.816	30	40	IFEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2CCOCC2)C1=O	20611535	LXDKQMKCQJJULM-NHDPSOOVSA-N	427.453	2.866	30	40	IFEB	biogenic
CN(CC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1)S(=O)(=O)c1ccc(C#N)cc1	25538243	AHWKRJNBIQPKCE-UHFFFAOYSA-N	428.514	2.802	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(=O)OC)cc1	33936372	GZSFKJPQRLRXNY-JLBUNGTFSA-N	441.480	2.649	30	40	IFEB	
COC(=O)COc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1	409353064	YFUJVPFUBTWDOC-UHFFFAOYSA-N	446.463	2.944	30	40	IFEB	
N#CCCN(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)c1ccccc1F	3330513	GJTWKIOMNWTCQZ-IBGZPJMESA-N	433.443	2.717	30	40	IFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1O)n2Cc1cccc2ccccc12	9312315	NCXSNFJTSWVOFE-DHRITJCHSA-N	440.463	2.776	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	9580417	MXRYBCAFOQBVRU-ZMXPYHLOSA-N	434.514	2.895	30	40	IFEB	
Cc1ccccc1Cn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	12558790	HTZCVHJUGKAJSM-WYMPLXKRSA-N	436.903	2.890	30	40	IFEB	
COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N(C)C1(C#N)CCCCC1	15449507	QPJZBDSLGVGJLB-IBGZPJMESA-N	443.544	2.851	30	40	IFEB	
COc1cccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(OC)c(OC)c3)NC2=O)c1	26464928	KRGMQGLRGQJYOZ-YPKZHZFPSA-N	442.497	2.663	30	40	IFEB	
CCOC(=O)c1c(O)n(/N=C/c2ccccc2C)n[n+]1CC(=O)c1ccc(Cl)cc1	33436110	MZECCNHNKBHHPZ-FSJBWODESA-O	427.868	2.780	30	40	IFEB	
C=CCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(S(C)(=O)=O)ccc21	100874532	PZNOGQWJMCHWDV-MRCUWXFGSA-N	430.507	2.805	30	40	IFEB	
COCCCn1/c(=N\C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101077352	ZSMADVXJEZPRDM-SLMZUGIISA-N	441.491	2.915	30	40	IFEB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@H](C)COC)C1	102691343	VRNMYRSDOYQESS-IXDOHACOSA-N	440.500	2.595	30	40	IFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCC(=O)O	408694229	GNNCXXFNDVKWGU-GZTJUZNOSA-N	442.468	2.682	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(O)c2)cc1OC	9334016	FVFMJMWZZICTPR-JBCNATCCSA-N	440.496	2.783	30	40	IFEB	
CN(C)c1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9452834	AVBSOGSGJRMHHK-DQBSXFRDSA-N	429.567	2.597	30	40	IFEB	
C=CCN1CCN(c2ncc(-c3ccnc(N4CCOCC4)n3)c(-c3cccs3)n2)CC1	72396621	JBCBZFYLCAEBTH-UHFFFAOYSA-N	449.584	2.807	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)c(OC)c1	102745023	MFBOUOXHIHQOCJ-MRJHHRETSA-N	448.479	2.807	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@]12C(=O)N(C)c1ccccc12	9556899	FOYCVFSNWKPUIE-QFIPXVFZSA-N	426.856	2.695	30	40	IFEB	
C=CCN1CCN([C@@H](c2cc(OC)ccc2OC)c2nnnn2Cc2ccccc2)CC1	22929226	NMFNPFDXDLEUIW-QHCPKHFHSA-N	434.544	2.632	30	40	IFEB	
C=CCn1c(SCC(=O)N2CCN(C)CC2)nc2sc3c(c2c1=O)CC[C@H](C)C3	57494387	VLBMMZBXOVGLRU-AWEZNQCLSA-N	432.615	2.635	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCn2ccnc2)c1	95116729	QEHLGPIGDMUDTE-FQEVSTJZSA-N	435.484	2.900	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c1C	102881598	MNIGRGXJRYGOBV-CQGUWYRNSA-N	445.541	2.853	30	40	IFEB	
COCCN1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)NC1=S	6288660	XHOKHTIVHAJXQA-UDWIEESQSA-N	444.516	2.834	30	40	IFEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)[C@@H]1COc2ccccc2O1	13147069	LGTMQXORORCNNT-IBGZPJMESA-N	429.498	2.716	30	40	IFEB	
N#Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)s2)cc1	16685332	KSMJKKOFEIEAHO-UHFFFAOYSA-N	442.526	2.505	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	33834202	DTYKYOVCJZYUAE-XNAIMREJSA-N	428.441	2.771	30	40	IFEB	
CCOC(=O)c1c(NC(=O)NC[C@H](C)N(C)c2ccccc2)c(C#N)cn1CCOC	95942311	UMVZRLYPBSAROU-INIZCTEOSA-N	427.505	2.829	30	40	IFEB	
N#Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)s2)cc1	101729442	XVDRBIWYWAXBNM-HUUCEWRRSA-N	439.522	2.592	30	40	IFEB	
CCCCn1nc(C(=O)OCC(=O)N(CCC#N)c2ccc(OCC)cc2)ccc1=O	39572048	DRHJLTTZVBTTJI-UHFFFAOYSA-N	426.473	2.546	30	40	IFEB	
CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	118927850	DCSFDYNORBQIEW-FHTMVGQHSA-N	446.540	2.923	30	40	IFEB	
COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)c1	95916636	LVBOBKDICYWNHH-WMEYIKMASA-N	441.505	2.959	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101307000	FYDFVCWDOMJPGH-OAVRJRIGSA-N	434.514	2.678	30	40	IFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102699474	SIVHALNQXHBJHJ-MOBKVPTQSA-N	436.508	2.839	30	40	IFEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1Cl	409218489	VPDQGOBZICBMFJ-XGHPXPSOSA-N	434.901	2.684	30	40	IFEB	
CC(C)N(C(=O)C[N+]12CC[N+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)(CC1)CC2)c1ccccc1	3295242	FHIIOPFEBJYGSW-GVYIAWKKSA-N	442.648	2.593	30	40	IFEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1	8871164	QULNJCVSEDSANK-HXUWFJFHSA-N	439.516	2.949	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1	9615161	QYCQOQWVUMGFQF-LBPRGKRZSA-N	432.531	2.871	30	40	IFEB	
CCOc1ccccc1N1C[C@H](C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1=O	23805386	PJRMZOASMWOCKZ-OAQYLSRUSA-N	432.524	2.654	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)s1	102492272	OMUVVLALXFAUSP-IBOXJLQUSA-N	433.555	2.575	30	40	IFEB	
O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)o1	409041467	JOEPXSQKSJMANO-OVIIRVRWSA-N	447.403	2.940	30	40	IFEB	
COc1ccccc1CN1/C(=N/C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	9042454	SRLOFPPBSPUJFM-AEPNEWLMSA-N	430.551	2.535	30	40	IFEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1F	11465887	WCVXSIPFWAHMIJ-AWEZNQCLSA-N	447.488	2.912	30	40	IFEB	
C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@H](O)[C@@]21C	61997543	YOBKNLPGHFIFPD-MKZKIRMCSA-N	435.568	2.965	30	40	IFEB	
C=CCN(c1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1)S(C)(=O)=O	218388633	JTQCKTRKLVHAEP-UHFFFAOYSA-N	448.497	2.695	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)s1	224971754	UFDVGQIWZIFRQF-GFCCVEGCSA-N	442.588	2.926	30	40	IFEB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)cc1	3339797	KKSRMRCIQJMDHH-UHFFFAOYSA-N	439.493	2.845	30	40	IFEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8438650	KBSLQWDAPGUWCK-OAQYLSRUSA-N	439.512	2.646	30	40	IFEB	
CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	13565608	KTAMEJWCEXINTC-HSZRJFAPSA-N	433.556	2.711	30	40	IFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101303287	BJHABOOODIGLSJ-JOUJLLDFSA-N	430.935	2.505	30	40	IFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1	102675146	VKHGOEVXKRBPPJ-VGHMCYQWSA-N	436.555	2.640	30	40	IFEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)s1	223546662	MGBHNUNMUOLIRH-UHFFFAOYSA-N	438.600	2.997	30	40	IFEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)NCc3ccco3)cc2)C(C(=O)OC)=C1C	408767857	QDSMIAVIEWLFDS-MOSHPQCFSA-N	436.464	2.833	30	40	IFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1	409405620	IDNOYYPCEPALIL-BIPCEHGGSA-N	449.379	2.831	30	40	IFEB	
COCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222943	OMYVNSLPNKPXHA-NHFJDJAPSA-N	447.882	2.870	30	40	IFEB	
C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2CCC)CCCC4)CC1	12390204	WAECFRKWVZQTIE-UHFFFAOYSA-N	431.631	2.929	30	40	IFEB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3)CC2)c(C)c1	13075544	NZUSQJBSUJDNIX-UHFFFAOYSA-N	440.569	2.557	30	40	IFEB	
CCOC(=O)c1c(NC(=O)CSc2nc(N)c(C#N)cc2C#N)sc2c1CCC2	18240962	NVHGOEJCAIURQU-UHFFFAOYSA-N	427.511	2.865	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32508423	AVQOCACEAUQPKI-QSDHIIRHSA-N	430.551	2.848	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316870	NRQXCCORXAWBTA-LBDJILIJSA-N	437.852	2.874	30	40	IFEB	
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	2249551	TWPKALKFWOLMHP-QAYGKXGKSA-N	430.468	2.663	30	40	IFEB	
N#C/C(C(=O)Nc1ccc(F)cc1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	13043478	QNPXBZDOMWNRDT-RXKXMJEYSA-N	442.475	2.575	30	40	IFEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccccc2)cc1	22802030	MXGOXBMGASMBOO-QHCPKHFHSA-N	449.551	2.957	30	40	IFEB	
COc1ccc(CCN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302593	ODVAWRUYAIXVLI-NJOYMBDGSA-N	430.551	2.649	30	40	IFEB	
C#CCOc1c(Br)cc(Br)cc1C=C(C(=O)OC)C(=O)OC	409044798	DIINSCUKYMRWPQ-UHFFFAOYSA-N	432.064	2.953	30	40	IFEB	
Cc1ccc(S(=O)(=O)OCCOCCOCCNC(=O)OCc2ccccc2)cc1	2049377853	MVOVZYARJJDYFD-UHFFFAOYSA-N	437.514	2.660	30	40	IFEB	
CCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3cccc(C)c3nc21	9223011	ABNJZFASRPGIRG-LHLOQNFPSA-N	442.435	2.889	30	40	IFEB	
COc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC	9443145	KXLJOXDYYYCDOW-DEDYPNTBSA-N	434.474	2.843	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	9487589	NRQXCCORXAWBTA-UULIHBGTSA-N	437.852	2.874	30	40	IFEB	
COc1cc(OC)c(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	9580447	GPZILJXGZXXNNX-IGSOFXLDSA-N	432.951	2.615	30	40	IFEB	
C=CCNc1nc(CSc2nc3cnn(C)c3c(=O)n2CC)c(C(=O)OCC)s1	36615206	QOJVIXTTWJKPPS-UHFFFAOYSA-N	434.547	2.673	30	40	IFEB	
C=CCCO[C@H](C)C(=O)NC[C@@H](NC(=O)[C@@H](C)OCCC=C)c1ccc2c(c1)OCCO2	95456326	PJLVUIRCCMPAFT-QWFCFKBJSA-N	446.544	2.694	30	40	IFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101308957	HNNGSRAHPMOJIP-YTCPRFGJSA-N	430.551	2.929	30	40	IFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H]3CN4CCC3CC4)C[C@H]1C)C2=O	604404405	GLGROFBUNPJERR-RBMQBQHJSA-N	446.931	2.848	30	40	IFEB	biogenic
CCCn1c(C)cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C	10024096	ORNJEMFXBLKRDM-MDZDMXLPSA-N	440.569	2.933	30	40	IFEB	
Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nn1-c1ccccc1F	12802136	UZAIAOOIOMBFLR-UHFFFAOYSA-N	431.471	2.510	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	33936388	ZTTUZRARXLILAA-ZQBYOIRZSA-N	443.496	2.880	30	40	IFEB	
CCc1cc[n+](C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1	2308183	HLGGHFZKCKYXFU-UHFFFAOYSA-O	425.511	2.824	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	8971730	ALRTVVBESAYMHI-AUHXGNGASA-N	434.514	2.895	30	40	IFEB	
COc1ccc([C@@H]2CCCCCN2C(=O)CNS(=O)(=O)c2ccccc2C#N)cc1	12751228	OMOSDGSHNXRKEY-FQEVSTJZSA-N	427.526	2.989	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)NC(=O)c2cncc(Br)c2)c(C(F)(F)F)c1	89768258	NMTNUYVLZBPTCV-UHFFFAOYSA-N	434.193	2.853	30	40	IFEB	
COC(=O)c1sc2ncn(CC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)c2c1C	1788308	AVPALWNKTVMZCH-UHFFFAOYSA-N	428.495	2.614	30	40	IFEB	
C=C(Cl)COC(=O)[C@H](C)OC(=O)/C(Cl)=C\C(=O)O[C@H](C)C(=O)OCC(=C)Cl	8652321	DUKCIDYLNONMCT-DSSBGTQQSA-N	443.663	2.564	30	40	IFEB	
CCOc1ccc(/N=C2\SCCCN2C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1	8825979	SSHBLDRRFZKJDG-MRCUWXFGSA-N	446.554	2.536	30	40	IFEB	
CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	13085002	RWUXHMIONBZVAF-QHCPKHFHSA-N	447.539	2.727	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)c(OC)c1	13734910	SACSHUWPAFQQAR-HXUWFJFHSA-N	425.485	2.629	30	40	IFEB	
C=CCNC(SCC(=O)c1ccc(Cl)cc1Cl)=C1C(=O)N(C)C(=O)N(C)C1=O	19680876	ZIQZJJJXMPVIEE-UHFFFAOYSA-N	442.324	2.947	30	40	IFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1	33834402	BUWLAXHFOIPNJY-ORPRQENYSA-N	443.496	2.585	30	40	IFEB	
CCOC(=O)C[C@@H](NC(=O)c1sc2nc(N)c(C#N)cc2c1N)c1ccc(OC)cc1	98087253	MORDZGNJDALTCF-OAHLLOKOSA-N	439.497	2.765	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1	101314120	XNIUUHWTDJCDGW-RRQHQGNBSA-N	448.541	2.674	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1C	102876348	GWGAZGZZAIXAMD-QOJBNDRUSA-N	446.463	2.830	30	40	IFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc2c(c1)OCCO2	102895953	XWSIHZJGBZGANT-MRJHHRETSA-N	446.463	2.561	30	40	IFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(N)=O	409301111	ZQKGYRLKVDMHAT-UHFFFAOYSA-N	449.692	2.867	30	40	IFEB	
CCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	9354853	LQHGTCHYHLQLSG-KRWDZBQOSA-N	438.532	2.822	30	40	IFEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(CN4CCOCC4)c3)cnc12	20331629	IACFGFOTOMSNPO-LGJNPRDNSA-N	447.495	2.609	30	40	IFEB	
Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	20591678	MJBGZKBKYIXMMM-UHFFFAOYSA-N	426.542	2.624	30	40	IFEB	
O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OC/C(O)=N/C[C@@H]1CCCO1	56949835	CKHVAKFLMJKLAW-KRWDZBQOSA-N	445.491	2.615	30	40	IFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)n[nH]c2C)C(=O)C(=O)N1CCCn1ccnc1	102737414	BGUUKCBCIJRSSC-NHFXJNLRSA-N	435.484	2.744	30	40	IFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c(C)n1	102740726	NOOUNUUXRRBOBI-YDJIHCHBSA-N	435.459	2.941	30	40	IFEB	
CC(C)CN1C(=O)/C(=C/c2ccc(CN(CCC#N)S(C)(=O)=O)o2)SC1=S	409125549	AVTLRHPYBNPGNO-DHDCSXOGSA-N	427.573	2.812	30	40	IFEB	
C#CCOc1ccc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1Br	409209999	KHAGUXZYWQSODT-JYRVWZFOSA-N	426.313	2.835	30	40	IFEB	
COc1ccccc1/C=N/n1c(N)c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc21	2254077	RKRKIHJHYRIWGP-WMMPRDMWSA-N	444.495	2.966	30	40	IFEB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	2625909	VNBMDYGVKDTWME-LJQANCHMSA-N	427.258	2.726	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9450145	GCYBWGDTYIVFQA-GSMFSZRYSA-N	446.550	2.548	30	40	IFEB	
O=C(CCc1cnn(-c2ccccc2)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12909996	XOGGGNGBTRXCIN-UHFFFAOYSA-N	437.525	2.914	30	40	IFEB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(=O)O)c1	14244238	HFOHPJIMUURZDP-NRFANRHFSA-N	446.463	2.660	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1	19928140	WMJXFSHWZTYKHX-NRFANRHFSA-N	440.496	2.852	30	40	IFEB	
CC1CCN(C(=O)C(=O)N2CCN(c3nc(-c4ccco4)c4c(c3C#N)CCC4)CC2)CC1	20648777	AUJZIACXXLDNGX-UHFFFAOYSA-N	447.539	2.609	30	40	IFEB	
CCCc1c(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)[nH]c(C)c1C(=O)OC	48235866	CQUBFQDFEZTGCL-UHFFFAOYSA-N	425.489	2.762	30	40	IFEB	
CN(C)c1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9452841	AVBSOGSGJRMHHK-ZSBAHVMLSA-N	429.567	2.597	30	40	IFEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2C[C@H]2CCCO2)cc1	12680671	LPTDPMVLURAZSX-JWYWCWIRSA-N	439.475	2.749	30	40	IFEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2O)C[C@H](C)O1	59523009	SUXQIUAVJPSNOQ-GTNFAZHKSA-N	434.474	2.544	30	40	IFEB	
COC(=O)c1cc(Br)cc(OC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1	95457880	AMVIVBADFQMFNV-UHFFFAOYSA-N	433.258	2.951	30	40	IFEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	408704379	MQQXFOCQUVGXIJ-HNNXBMFYSA-N	432.498	2.816	30	40	IFEB	
Brc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)o1	408725310	FAINJLWYTMYMEQ-UDWIEESQSA-N	444.293	2.675	30	40	IFEB	
O=C(N[C@@H]1CCCc2ccccc21)c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1	20618020	OUJULLMAOWUMBC-AQNXPRMDSA-N	441.578	2.984	30	40	IFEB	
C#CCNC(=O)COC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1	40040139	WJSBQCPKGDNMPT-UHFFFAOYSA-N	434.399	2.921	30	40	IFEB	
CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409349769	RKLPIOCDTPSFJY-GFCCVEGCSA-N	445.859	2.977	30	40	IFEB	
COc1cc([C@@H](CN/C=C2/C(=O)Oc3ccccc3C2=O)N(C)C)cc(OC)c1OC	1547139613	VJBMOKGBSOZQGO-NWNNTGRJSA-N	426.469	2.591	30	40	IFEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1	43753769	PZWJJSKOXSLOOY-ZJSJBZJDSA-N	435.498	2.653	30	40	IFEB	
N#Cc1cccc(NC(=O)[C@H]2SC(Nc3ccccc3)=C(C(=O)N3CCOCC3)C2=N)c1	101754305	LIWXLLILVCAUCR-FQEVSTJZSA-N	447.520	2.814	30	40	IFEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccs2)CC1	2421593	ZAYJZVCBMZSHAM-QGZVFWFLSA-N	427.555	2.872	30	40	IFEB	
CSCC[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1	3441910	VUKANVQIAAAHSB-OAHLLOKOSA-N	435.889	2.838	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9448771	YMKSPBJHXBDBJS-DBWZVEGISA-N	430.551	2.535	30	40	IFEB	
O=C1CN(C(=O)COC(=O)CON=C2c3ccccc3-c3ccccc32)c2ccccc2N1	9547628	PFOSCBZRMYNQJK-UHFFFAOYSA-N	441.443	2.965	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9579722	DUWFQSTVTKEJQD-NPWLIUPYSA-N	446.525	2.872	30	40	IFEB	
N#Cc1ccc(N2CCC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)nc1	12862764	AVDBWRJZJXTLIR-UHFFFAOYSA-N	439.541	2.593	30	40	IFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(O)c1	13082606	ZUHUKYOJROICEJ-LIUKBUMOSA-N	443.496	2.965	30	40	IFEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@@]2(NC(=O)c1ccco1)C(F)(F)F	13513937	RNYMVNLUPPTJMV-FKIZINRSSA-N	440.418	2.975	30	40	IFEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccc([N+](=O)[O-])cc1	18067419	ZPUKWJDDNSPWDW-SLNYWTKHSA-N	428.470	2.938	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318824	GCYBWGDTYIVFQA-FGRRUMEVSA-N	446.550	2.548	30	40	IFEB	
CCOC(=O)[C@H]1SC(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)=NC1=O	102860690	AAEAAAJSWLQXAB-INIZCTEOSA-N	435.527	2.626	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccncc1	102930667	HOZDJLGTBDWIEX-NHFXJNLRSA-N	441.915	2.879	30	40	IFEB	
CCN(CC)c1ccc(/C=N\n2cnnc2)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1	409063105	HACGJQSPQBEICA-MSXFZWOLSA-N	437.460	2.932	30	40	IFEB	
COC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(OC)cc3)c(=O)c2C#N)cc1	409202596	VAEFCZPNRYQXKM-XGICHPGQSA-N	431.404	2.768	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1F	13724600	HWMHWMGZRDZUEI-OAQYLSRUSA-N	440.471	2.745	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN(C)C)c1	20309779	PVNUFXLWTGBNHA-OAQYLSRUSA-N	440.496	2.939	30	40	IFEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32635009	HILIUMWXMCJCOW-PTTFWAKNSA-N	435.340	2.846	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC(C)=O)cc1	33936414	KKZINGQNQKZVKV-CCMJGWDWSA-N	441.480	2.788	30	40	IFEB	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(OCC(=O)NCCc3ccccc3)cc2)C1=O	9354930	IHKXCRIIPMQRID-RCCKNPSSSA-N	434.492	2.775	30	40	IFEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12C(=O)N(C)c1ccccc12	9926782	RUEFHJCUDIVAIA-OZAJXLCCSA-N	434.448	2.658	30	40	IFEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@@H]3c2ccc(Br)cc2)cc1	19169668	CBMAMNOFCPYNPT-OTWHNJEPSA-N	437.297	2.856	30	40	IFEB	
CCNC(=S)N/N=C/c1cc(OCC)c(OCC(=O)OCC)cc1Br	33375263	WQRDKNUDKNYTRJ-DJKKODMXSA-N	432.340	2.608	30	40	IFEB	
N#Cc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3CO)cc2)cc1	72321230	HUFVBZBIEMFARR-ISKFKSNPSA-N	442.475	2.667	30	40	IFEB	biogenic,in-vitro
COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(I)c1OCC#N	408820154	VQKOZLINOCIRIE-XFFZJAGNSA-N	430.223	2.868	30	40	IFEB	
COCC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2cn(-c3ccccc3)nn2)cc1	2049251914	KRIGXWPVBKBPSI-QFIPXVFZSA-N	433.468	2.690	30	40	IFEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCCCC(=O)O)c1	8861637	KZGKTUIUKKKKJF-UHFFFAOYSA-N	436.493	2.608	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	9580456	ZAZHEUGFCJDCFA-NCUQJHPUSA-N	441.534	2.781	30	40	IFEB	
C=CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1	12645490	QCYYYIFPUXKDMS-UHFFFAOYSA-N	436.559	2.552	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2c(Cl)cccc2Cl)CC1	13134959	HAHMOMGXCAYGKZ-UHFFFAOYSA-N	438.336	2.941	30	40	IFEB	
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C#N)c3)c2)CC1	14111245	VKVKZIJGHZEEBU-UHFFFAOYSA-N	432.933	2.790	30	40	IFEB	
N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1	21321366	JWQAVYWTNISGQO-UHFFFAOYSA-N	439.415	2.604	30	40	IFEB	
CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1cccc(C#N)c1	40119067	ILXCCZJLVFOKHJ-KRWDZBQOSA-N	430.511	2.609	30	40	IFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccn2)/C1=C(\O)c1cc2ccccc2o1	102498227	MFOABLXJNRSMMB-MRJHHRETSA-N	433.464	2.582	30	40	IFEB	
C=CCN1CCC[C@]2(CC1)CN(C(=O)C[C@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	248181201	YUZAXPMNNORLPL-XXBNENTESA-N	432.586	2.643	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	9449486	PYRYQNICPQAOSV-WEOMKZMOSA-N	434.514	2.895	30	40	IFEB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCSCc1ccccc1C#N	24179898	SPULYJMXDMXXOV-FQEVSTJZSA-N	431.583	2.911	30	40	IFEB	
O=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc(Cl)cc1	102706429	CMPKKJACVUPIKR-QVRGASTFSA-N	447.896	2.654	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1	102714046	XGZYLUHRNLPVPC-NHFXJNLRSA-N	427.453	2.786	30	40	IFEB	
C=CC/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1	2641678	ZROHULJGPCPVHR-UNEBPCJRSA-N	429.523	2.890	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c1	8858603	SFPXOWZMJMUKMW-HXUWFJFHSA-N	426.469	2.589	30	40	IFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1	9045761	XHFZHIZXGFYNMT-NHFXJNLRSA-N	428.435	2.719	30	40	IFEB	
COC(=O)c1ccc(S(=O)(=O)NCCNc2nc3c(C)cc(C)cc3cc2C#N)cc1	35313050	SFRXTFJLUYHKEP-UHFFFAOYSA-N	438.509	2.900	30	40	IFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(OC[C@@H]2CCCO2)cc1	35421646	CKWOUGLYCYSSFT-IBGZPJMESA-N	443.525	2.967	30	40	IFEB	
CC(=O)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409352331	BYUQKEZCCCORQS-UHFFFAOYSA-N	449.204	2.514	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OC)c(OC)c1	13470741	FIPHLACPFPNFFG-FQEVSTJZSA-N	427.453	2.937	30	40	IFEB	
CO/N=[N+](\[O-])CC(=O)N1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc21	100223254	PDGPXQSPJSOFSH-FLFQWRMESA-N	444.391	2.729	30	40	IFEB	
COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)c1	408730932	WILKCBIANVCAAE-YJADQXIJSA-N	447.560	2.899	30	40	IFEB	
CCC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]32)c(C)c1	1889224921	HVKUOYRWBJRKCX-IEBWSBKVSA-N	439.541	2.510	30	40	IFEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c(OC)c1OC	3472173	CQPFEXVORFEHEM-VCHYOVAHSA-N	429.292	2.787	30	40	IFEB	
Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	409407559	MPFOMEZMNFMMBZ-WZBLMQSHSA-N	447.447	2.632	30	40	IFEB	
COCCCn1/c(=N\C(=O)/C=C\C=C\SC)c(C#N)cc2c(=O)n3cccc(C)c3nc21	1548391111	LVKDQPNKTSEUHZ-KPDOIMSISA-N	449.536	2.726	30	40	IFEB	
C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@H](O)[C@@]21C	2096625	YOBKNLPGHFIFPD-MQBMDEIXSA-N	435.568	2.965	30	40	IFEB	biogenic
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)o1	4326100	FLNKZJMMNKJFSV-NHFXJNLRSA-N	426.469	2.733	30	40	IFEB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@@H](C)COC)C1	4327744	VRNMYRSDOYQESS-YESZJQIVSA-N	440.500	2.595	30	40	IFEB	
C=CCSc1nnc(NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)s1	9127767	YPBOFJTUMMMMGE-UHFFFAOYSA-N	439.569	2.680	30	40	IFEB	
CCc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccc(Cl)cc1	40395923	RWQPSJYSDSGXLR-AWEZNQCLSA-N	429.889	2.878	30	40	IFEB	
CCCn1/c(=N\C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919946	ABNJZFASRPGIRG-QOMWVZHYSA-N	442.435	2.889	30	40	IFEB	
N#Cc1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccncc1)[C@@H]1OC(=O)c2ccccc21	103011105	UOYBNSKBGIXVEJ-SIKLNZKXSA-N	425.400	2.872	30	40	IFEB	
NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2CC1CCCCC1	8295940	BMDNEKFOOIBWGI-ZJQYEIQWSA-N	437.993	2.921	30	40	IFEB	biogenic,in-vitro
O=C(NCc1ccccc1Cl)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1	9860306	UKLDOBYWYSUMER-IRXDYDNUSA-N	435.958	2.760	30	40	IFEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCCN(C)C	13684604	JQAIAHIADMKRBL-HXUWFJFHSA-N	426.517	2.576	30	40	IFEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(OC)c1)C1=C(N2)c2ccccc2C1=O	18219689	DLGJZDKRWHWRNQ-SFHVURJKSA-N	445.475	2.747	30	40	IFEB	
Cc1oc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N(C)c1ccccc1	40287678	GIMZFDJCPVASRV-UHFFFAOYSA-N	429.502	2.913	30	40	IFEB	
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	257346803	RHHFNCUIJAEFFE-VDATZWAYSA-N	428.525	2.685	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	9488305	AGDXGPKEPIOBSG-ONYLCFQQSA-N	448.751	2.618	30	40	IFEB	
N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(C#N)c1C1CC1	13577351	AHLFJJQPJLPFED-HNNXBMFYSA-N	434.437	2.617	30	40	IFEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1	16008115	JKRCJLPIDQHMIX-UHFFFAOYSA-N	442.563	2.995	30	40	IFEB	
CCCCCCCCCCSC[C@H](CO)NC(=O)/C=C\c1c(C)[nH]c(=O)[nH]c1=O	59364640	DEXMFKROHRYHOD-CPFIRTDXSA-N	425.595	2.736	30	40	IFEB	
COc1ccc(CCN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302597	ODVAWRUYAIXVLI-YTCPRFGJSA-N	430.551	2.649	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	408702358	DTNSWTMZGULEQD-UHFFFAOYSA-N	433.505	2.926	30	40	IFEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12	12363550	YDQQYFHSOXIFBE-PIXQIBFHSA-N	427.504	2.694	30	40	IFEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@@](C)(Cc2ccc3c(c2)OCO3)C1=O	13113499	PWKGPNIJSKZBPI-QFIPXVFZSA-N	441.509	2.545	30	40	IFEB	
CCOc1ccc(NC(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1	9860301	QCLAYEACKCPUHM-MSOLQXFVSA-N	431.539	2.827	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	15894521	GMXGKUIUZPUYLI-LHDJNCIRSA-N	430.551	2.751	30	40	IFEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O	409125388	DBWZHLYEBHXNBO-KPKJPENVSA-N	429.654	2.733	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318455	XHLAPHOKSAZYHF-YMYHBSLRSA-N	448.541	2.674	30	40	IFEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@H]3C=CS(=O)(=O)C3)c(C)c2cc1Cl	13623887	ABYJUAIGMRQJGZ-ZDUSSCGKSA-N	437.901	2.679	30	40	IFEB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(OC)c1	15583747	XJVOESMVUIGSMO-UHFFFAOYSA-N	429.498	2.615	30	40	IFEB	
COc1cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccccc1	16196089	NRKXAFUJQFOMQI-OEAKJJBVSA-N	435.461	2.987	30	40	IFEB	
CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1	18031204	GIIVISTXAOVKCS-MMTYYTLLSA-N	426.425	2.929	30	40	IFEB	
C#CCNC(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CCCC	19316249	WTXLOQMSAYRMNJ-UHFFFAOYSA-N	436.603	2.708	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	26979180	OGDQCSZNJSAJKD-BHRNTRPOSA-N	436.520	2.691	30	40	IFEB	
N#Cc1ccc(CN2CCCN(C(=O)c3ccc(CN4C(=O)CCC4=O)cc3)CC2)cc1	29984802	XSDBAPJDLNVSFT-UHFFFAOYSA-N	430.508	2.555	30	40	IFEB	
C=CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2cc(OC)c(OC)cc21	100643359	BNIRPPSTJXLFRS-UHFFFAOYSA-N	438.436	2.569	30	40	IFEB	
COC[C@@H](C)N1C(N)=C(c2nc3ccccc3[nH]2)C(=O)/C1=N\Nc1cccc(C(C)=O)c1	101614500	MILGXLGIRSQLHO-DDPUEWATSA-N	432.484	2.738	30	40	IFEB	
NC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409403286	HRTROMNKEPCXQE-UHFFFAOYSA-N	443.419	2.718	30	40	IFEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1	13029728	QVWQYTFDSCKVPP-UHFFFAOYSA-N	436.873	2.755	30	40	IFEB	
Cn1cccc1C(=O)NCCNc1ccc(C(=O)Nc2cccc(C#N)c2)cc1[N+](=O)[O-]	32829513	PSMNGPFTAVBGSH-UHFFFAOYSA-N	432.440	2.899	30	40	IFEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCc2ccc3c(c2)OCO3)cc1	40134755	HUTBELZNWDGBNH-ATJXCDBQSA-N	429.498	2.799	30	40	IFEB	
CCCCc1nc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	95473655	ZWAAQMMPUYFEKJ-UHFFFAOYSA-N	439.604	2.892	30	40	IFEB	
CC(C)=CCc1c2c(c(O)c3c(O)cc(O)cc13)C(=O)[C@@H](O)[C@](O)(CC(=O)/C=C(/C)O)C2	2048392571	FBJVDZCVXPNUAZ-DVKPJADZSA-N	442.464	2.717	30	40	IFEB	biogenic
CCOc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1OC	8769472	TYJQBGXHPHQYTJ-GZQNEBGJSA-N	432.480	2.705	30	40	IFEB	biogenic
COc1ccc(OC)c(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	15894531	KVMAHQUGRROUKE-HTXRYDERSA-N	438.571	2.886	30	40	IFEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	20358366	FTNBTTWFVSCNHR-DEOSSOPVSA-N	437.496	2.639	30	40	IFEB	
C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1	29548305	YVFPLNQREJOKFN-UHFFFAOYSA-N	441.469	2.936	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	101316091	AGDXGPKEPIOBSG-BMIAZUDFSA-N	448.751	2.618	30	40	IFEB	
COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c(OC)c1	3332767	LHTWABJUPXKLSX-WEVVVXLNSA-N	426.425	2.810	30	40	IFEB	
CC(C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	8791092	TVRFXZSVWQNWGQ-YMAYPHAPSA-N	439.420	2.636	30	40	IFEB	biogenic
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O	12865852	LZUHDUWTZZCLRF-KSFYIVLOSA-N	445.422	2.561	30	40	IFEB	
Cc1cc(C)n2nc(CCCNC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c2n1	48264091	UVUUDMQWGHJPDN-UHFFFAOYSA-N	440.548	2.914	30	40	IFEB	
CCCCCCCCCCSC[C@@H](CO)NC(=O)/C=C\c1c(C)[nH]c(=O)[nH]c1=O	59364635	DEXMFKROHRYHOD-WFTPILKQSA-N	425.595	2.736	30	40	IFEB	
CCN/C(=N\c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	101537142	ZZYDNTMHJLFGCZ-QGZVFWFLSA-N	441.465	2.776	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1	102750299	QUUUPNLAWLZHHW-NHFXJNLRSA-N	436.443	2.938	30	40	IFEB	
CCOCCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	9209747	CXGFTCDQSHJTPT-SGWCAAJKSA-N	445.454	2.828	30	40	IFEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccccc1[N+](=O)[O-]	12285350	OHRXQJUACRDGCX-QBEKEKFNSA-N	428.470	2.938	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	17029348	VCPBGZRPZCENNF-VFKXQXGUSA-N	448.541	2.674	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)cc1OC	6279751	KLNBWWLLYKQTOM-HXUWFJFHSA-N	427.453	2.901	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1	6445413	IMGSBJHQMLFMTC-INIZCTEOSA-N	447.241	2.928	30	40	IFEB	
C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)n1	8917359	UIFKIQBDIWSREK-LBPRGKRZSA-N	427.935	2.831	30	40	IFEB	
O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCC1=CCCCC1	20354761	YQXSIRPYLMZEEI-RBUKOAKNSA-N	433.599	2.725	30	40	IFEB	
CC1(C)NC(=O)N(CCSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)C1=O	24843637	KREDDUKCPSMZBZ-UHFFFAOYSA-N	433.493	2.680	30	40	IFEB	
CCOc1ccc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	36372491	SKRKVTLBFBNVHU-UHFFFAOYSA-N	446.554	2.683	30	40	IFEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314179	OGCXPNVUUKUQHM-UGJKGHESSA-N	434.514	2.502	30	40	IFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1	102533293	FQNTVXYPHPBUMC-JBCNATCCSA-N	439.464	2.925	30	40	IFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1	102926629	DCTXSQSTWIHONA-MRJHHRETSA-N	440.496	2.822	30	40	IFEB	
CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(O)c(OCC)c1	102960692	HPWDVKLSXDLGOD-CUAZKVIDSA-N	426.498	2.928	30	40	IFEB	
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(Br)cc1OC	205748318	MSENRIAJCQXOMN-NTUHNPAUSA-N	440.271	2.679	30	40	IFEB	
C=CCSc1nnc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)s1	224151025	IFUUGPMQJJUXQT-UHFFFAOYSA-N	432.980	2.870	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C	4454149	UYDSZLJNLVFBAW-HEFCMCLBSA-N	427.497	2.798	30	40	IFEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCCO	8915656	JJLZMGLBFPFVRO-VWLOTQADSA-N	430.460	2.716	30	40	IFEB	
COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)NC4(C#N)CCCCC4)C3=O)ccc2c1	9112524	ODHVDTWFNMCQBP-QHCPKHFHSA-N	434.496	2.958	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC	9580492	ULZQMLXVJQUVCC-ODKNCQNMSA-N	446.550	2.548	30	40	IFEB	
C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cccc(C#N)c1	9663355	BJIWOBPDWLEKIL-INIZCTEOSA-N	441.509	2.917	30	40	IFEB	
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O	19015394	YERXZVBVIKHNOK-XZOQPEGZSA-N	431.536	2.648	30	40	IFEB	
C#CCN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	103017864	HBVMINZDGDUTGE-FOYFLNMSSA-N	435.483	2.812	30	40	IFEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1O	222321675	JURNQTMTOUVBQE-LMSIOWEXSA-N	431.286	2.940	30	40	IFEB	
COC(=O)C[C@H](c1ccc(O)cc1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804359	ILZSIIXNBDTFOB-HNMKQIAWSA-N	425.437	2.542	30	40	IFEB	
Oc1ccc(Br)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	4113508	PLGBBPJHUHNBSR-UDWIEESQSA-N	432.326	2.986	30	40	IFEB	
COc1ccc(OC)c(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1	9033938	DNEUVZVNVGDYGR-ZVWIGDQWSA-N	432.480	2.661	30	40	IFEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(O)c2)cc1OC	9334018	FVFMJMWZZICTPR-MRJHHRETSA-N	440.496	2.783	30	40	IFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101303284	BJHABOOODIGLSJ-OFGXNVERSA-N	430.935	2.505	30	40	IFEB	
NC(=S)N/N=C/c1c(Br)cc(Br)c(O)c1Br	3024047	RVDHYXBVIGEFMJ-XNJYKOPJSA-N	431.935	2.847	30	40	IFEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccccn2)c(=O)n1-c1ccc(F)cc1F	12545271	LSQVUFYWMBCZKI-MAVOLAOLSA-N	425.460	2.690	30	40	IFEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OC(C)=O	409360396	PPPIXOSJHKZJGN-UHFFFAOYSA-N	432.230	2.681	30	40	IFEB	
N#CCN1C(=O)[C@@]2(Nc3ccccc3-c3nc(=O)c(-c4ccccc4)nn32)c2ccccc21	685944023	WRMOJNMFJLDPPO-RUZDIDTESA-N	432.443	2.969	30	40	IFEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1cccnc1	4083305	AXWXNHBOAPKINH-QFIPXVFZSA-N	439.516	2.911	30	40	IFEB	
CN(C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O)C1(C#N)CCCCC1	9113537	JTOHZPGLADPHAS-LJQANCHMSA-N	447.333	2.901	30	40	IFEB	
C=C(Cl)COC(=O)[C@H](C)OC(=O)/C=C(/Cl)C(=O)O[C@@H](C)C(=O)OCC(=C)Cl	17160743	DUKCIDYLNONMCT-RRFMWMSESA-N	443.663	2.564	30	40	IFEB	
CN(CC(=O)NCc1ccc(-c2ccc(F)cc2)o1)S(=O)(=O)c1ccccc1C#N	32753589	SGCHPLOMUUEQQC-UHFFFAOYSA-N	427.457	2.894	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101313548	LNAFOSRCYQULOM-QZDOXPCSSA-N	430.551	2.929	30	40	IFEB	
O=C(CCN(/N=C/c1ccccn1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	1461811	XKAFTXCGWURJRW-LFVJCYFKSA-N	439.541	2.706	30	40	IFEB	
O=C(/C(Cl)=C/Nc1ccc(S(=O)(=O)N2CCOCC2)c(Cl)c1)C(F)(F)F	3321869	UKGNTMCZSORZCE-FLIBITNWSA-N	433.235	2.984	30	40	IFEB	
CCOC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4683351	MGGJLUDZHXFKCV-ZJUZSDNKSA-N	434.529	2.962	30	40	IFEB	
CCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	31290925	ITYMTTQVNYAJAA-OCUNRLNVSA-N	448.531	2.857	30	40	IFEB	in-vitro
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1[C@H]1CCCN12	100202061	UWZWMUVFZUQWAW-ZUVQJFRASA-N	443.503	2.707	30	40	IFEB	
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)c2ccccc21	409194089	NPQATKQCTPZHJU-LDADJPATSA-N	429.457	2.804	30	40	IFEB	
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1	8626124	NTDNNCNEZQTUKW-UHFFFAOYSA-N	432.473	2.788	30	40	IFEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\NN=C(c2cccc([N+](=O)[O-])c2)CS1	9508968	UXKKODPOYFFCFS-UHFFFAOYSA-N	433.515	2.882	30	40	IFEB	
CC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)c2C#N)C1	12070210	AIIISNMBWWLROA-UHFFFAOYSA-N	445.566	2.888	30	40	IFEB	
COc1cc2c(cc1OC)[C@@H]1C/C(=N\NC(N)=S)C3=C(CC(C)(C)CC3=O)N1CC2	12654709	XGLMSQIHPKSMOA-BGHCKBSUSA-N	428.558	2.839	30	40	IFEB	biogenic
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC	15952054	IUSFZFOBVFULRE-ODKNCQNMSA-N	446.550	2.615	30	40	IFEB	
C=CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl	20792687	WFLTZPSFUVTDOX-UHFFFAOYSA-N	448.928	2.941	30	40	IFEB	
C=C(C)CSc1nnc2c3c(=O)n(C)c(=O)n(C)c3nc(-c3ccccc3Cl)n12	12322654	VJCFLJMRDKPNCD-UHFFFAOYSA-N	428.905	2.664	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C	20061454	IEJQZKBMBMILHF-UHFFFAOYSA-N	427.526	2.948	30	40	IFEB	
CCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)N(CCC#N)c3ccccc3F)ccc21	21730882	FUFBCXOHCHSOGR-UHFFFAOYSA-N	436.443	2.968	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C	101312150	VBXNZEMTYJFRBR-FGRRUMEVSA-N	430.551	2.848	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)cc1	101312344	UEAWDADDXZQHGK-QZDOXPCSSA-N	430.551	2.848	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314334	VCPBGZRPZCENNF-DGJSXLQFSA-N	448.541	2.674	30	40	IFEB	
C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCC(=O)OC	138039284	WKCQLPFLGNTBQI-UNOMPAQXSA-N	436.489	2.746	30	40	IFEB	
CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/NS(=O)(=O)c1ccc(NC(C)=O)cc1	8659844	AGROXXUPRXDGHO-DEDYPNTBSA-N	433.490	2.712	30	40	IFEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)CN1C(=O)c2ccccc2C1=O	12794451	GTZXLTXZMOMHBS-UHFFFAOYSA-N	429.226	2.921	30	40	IFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)C(C)C)ccc3C2=O)cc1	12882038	ONCLHHWNHMTIME-BYHQVZLYSA-N	425.437	2.916	30	40	IFEB	biogenic
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2ccc3c(c2)CCC3)CC1	13039317	VZHHGQUATRIMKT-UHFFFAOYSA-N	441.578	2.672	30	40	IFEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	32505796	SWJDUTCPBUJCCQ-BHUPGPESSA-N	432.951	2.759	30	40	IFEB	
C=CCn1c(=O)n(CC(=O)c2ccccc2F)c2c(C(N)=O)nc(-c3cccc(F)c3)nc21	72396530	OPTBUWWMSCEFNN-UHFFFAOYSA-N	449.417	2.706	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318781	NTLHBBKKVOGTTP-UGJKGHESSA-N	434.514	2.678	30	40	IFEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(OC(C)C)cc1	102746103	KVZLDACPUKYRMO-YDJIHCHBSA-N	426.517	2.797	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(OC)cc2)cc1	102892699	GHZFEMQCTDPCBU-MRJHHRETSA-N	441.480	2.525	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C)cc2)cc1	102896128	OXDSMVAWJMRMKO-JBCNATCCSA-N	425.481	2.824	30	40	IFEB	
O=C(NCc1ccc(Cl)cc1)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1	2688577	VAGPZCCQJAGPMD-SJORKVTESA-N	435.958	2.760	30	40	IFEB	
CCCc1nc(N2CCN(CC(=O)NCCc3ccccc3)CC2)c(C#N)c2c1CCC2	6764307	NPUYXHFCNPFVIB-UHFFFAOYSA-N	431.584	2.875	30	40	IFEB	
COc1cccc(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9450470	QCDVEZLSLHNPQJ-GSMFSZRYSA-N	446.550	2.548	30	40	IFEB	
COCCn1/c(=N\C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101162150	FGERNCAUKLLIGX-MEFGMAGPSA-N	427.464	2.525	30	40	IFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S1	409077932	GJANQIAYHBPNLX-PTNGSMBKSA-N	433.482	2.586	30	40	IFEB	
COC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803299	ZGLNIUIZMGVKCX-SQVRNEIYSA-N	439.464	2.845	30	40	IFEB	
O=S1(=O)CC[C@H](NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C1	6039134	HKVHJAUEZIXPMM-ZFJBLLOBSA-N	439.566	2.524	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c1C	9122910	DBSCGYWCAZAROJ-IBGZPJMESA-N	443.475	2.697	30	40	IFEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	12438276	JDUXAOOJCKRNMI-VFOOBRQFSA-N	435.502	2.863	30	40	IFEB	
C=CCN1C[C@@H](C(=O)NC2CCN(c3ncc(-c4ccncc4)c(C(C)C)n3)CC2)CC1=O	19451571	HNOSYGFUQNVRFA-IBGZPJMESA-N	448.571	2.782	30	40	IFEB	
Cc1ncsc1C(=O)NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1	19562243	INCYPELUUBHDJB-UHFFFAOYSA-N	438.553	2.803	30	40	IFEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)cc1OC	222572158	KINQMDLJMCIJQV-MRXNPFEDSA-N	429.498	2.615	30	40	IFEB	
CCOCCCNC(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1	585293756	LVSPCXHHSRDISN-HNNXBMFYSA-N	429.550	2.536	30	40	IFEB	
N#CCCN(C(=O)CSc1nnc(N2CCOCC2)n1C1CC1)c1ccc(F)cc1	14730420	PYZNJAVXUSHWRV-UHFFFAOYSA-N	430.509	2.628	30	40	IFEB	
C[C@@](C#N)(COc1ccc(F)c(F)c1)NC(=O)C1=NN(Cc2ccccc2)C(=O)CC1	79071937	MMASYAWFJPGNBJ-JOCHJYFZSA-N	426.423	2.921	30	40	IFEB	
CCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@](C)(C#N)C2CCCCC2)c(OC)c1	95995656	ZWOJXRWLWLCMNB-GOSISDBHSA-N	429.564	2.598	30	40	IFEB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccccc1C#N	408549767	YRNIFIQFHAJXSO-VCHYOVAHSA-N	435.436	2.602	30	40	IFEB	
O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C1	1464426	HKVHJAUEZIXPMM-MNOULKQQSA-N	439.566	2.524	30	40	IFEB	
N#Cc1ccc(N2CCC(C(=O)NCC(=O)Nc3ccccc3Br)CC2)nc1	12758382	CYMZIOBZAFONDM-UHFFFAOYSA-N	442.317	2.687	30	40	IFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	13729418	WNSSWFCQPRVXDO-LJQANCHMSA-N	444.919	2.590	30	40	IFEB	
CC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(C)cc3)c2C#N)C1	16047940	YPTWLFAIUKWPDU-UHFFFAOYSA-N	431.539	2.635	30	40	IFEB	
COc1cc(/C=N/Nc2nc3nonc3nc2Nc2ccccc2F)cc([N+](=O)[O-])c1O	16195094	GENGETSYCDWJLC-DNTJNYDQSA-N	440.351	2.964	30	40	IFEB	
CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3OC)CC2)c(C#N)c1C	408554867	FZINBPYBXZCYAV-UHFFFAOYSA-N	442.541	2.874	30	40	IFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1O[C@H](C)C(=O)OC	409404829	MLBLNHQQXQWLCZ-RUUSSUOPSA-N	446.887	2.820	30	40	IFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1O[C@@H](C)C(=O)OC	409404830	MLBLNHQQXQWLCZ-TUEPYVCHSA-N	446.887	2.820	30	40	IFEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	9580848	HZZIDQLHJPOTLG-DBWZVEGISA-N	446.550	2.513	30	40	IFEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(O)c1	17860767	ZUHUKYOJROICEJ-OACQNMCBSA-N	443.496	2.965	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)n(Cc2cccs2)c1C	35400120	SPKFPNYFYKLHAV-NRFANRHFSA-N	447.564	2.937	30	40	IFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@](O)(c1ccccc1)C1CCOCC1	575613139	PSGKPKOGJXVBRV-QFIPXVFZSA-N	427.888	2.581	30	40	IFEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CCC3	2621974	BYSDDRGIMHRYHQ-UHFFFAOYSA-N	440.550	2.962	30	40	IFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccc(Br)cc12	6191012	ICFHTYYNVQGONA-HXUWFJFHSA-N	447.285	2.656	30	40	IFEB	
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N(C)C)ccc21	13008641	RAGQFWNCHFAYSD-OAQYLSRUSA-N	439.947	2.952	30	40	IFEB	
COc1cc(CC/C(O)=N/S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)cc(OC)c1	39994011	UVQCWEVFYUWOAN-UHFFFAOYSA-N	436.486	2.949	30	40	IFEB	
C#CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409362401	VFQJKVZRWKJISD-UHFFFAOYSA-N	428.242	2.767	30	40	IFEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N\O)[C@@H]1O	8665753	JPWKRBICFQIOPE-BMNIPWAFSA-N	431.514	2.594	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1	9580908	AEOHWAMJNNNITR-FWRKBDRZSA-N	434.514	2.678	30	40	IFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)cc2C1=O	9701510	ZYDNLFYIULQWAY-CYBMUJFWSA-N	435.436	2.611	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1	11999270	QYYMOZFWJLTLDC-DBWZVEGISA-N	430.551	2.535	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c1	102513839	HUASGRHZLIHGOR-YDJIHCHBSA-N	442.537	2.901	30	40	IFEB	
CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1F)C1=NS(=O)(=O)c2ccccc21	6015701	NJLJLDQPEJBOIK-OEAKJJBVSA-N	430.505	2.916	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1	6530084	XTGQJXOXPHRYHA-LJQANCHMSA-N	428.510	2.667	30	40	IFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1cccc(OC)c1OC	9271846	PIXHVXBTVAYQMK-YDJIHCHBSA-N	439.512	2.862	30	40	IFEB	
COC(=O)c1ccc(CSc2nc(N3CCNCC3)c3c(c2C#N)CC(C)(C)OC3)o1	9575651	DPFFABLOTHTGDD-UHFFFAOYSA-N	442.541	2.886	30	40	IFEB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O	12865844	LZUHDUWTZZCLRF-AOMKIAJQSA-N	445.422	2.561	30	40	IFEB	
Cc1nc(N2CCN(CC(=O)NCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	13608673	GTFRALWDQZEVBE-UHFFFAOYSA-N	433.556	2.551	30	40	IFEB	
S=C(NCCN1CCOCC1)N/N=C/c1ccc(-c2ccccc2Br)o1	25426899	LPGGNWLYSUHQPS-FYJGNVAPSA-N	437.363	2.839	30	40	IFEB	
CCCC[C@H](ON=C(C)C)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	96003934	XQSONXSOFUPPAF-SFHVURJKSA-N	425.551	2.926	30	40	IFEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)[C@H]3[C@H]3O[C@]132	100744556	GGXUQTMSZWUDNK-FAHWDDLESA-N	438.568	2.793	30	40	IFEB	biogenic
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	224845840	ZUGPYUHKZZRECK-UHFFFAOYSA-N	433.482	2.781	30	40	IFEB	
C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408568903	VEBBCLCKVOSRRS-ASLXYRGWSA-N	433.464	2.762	30	40	IFEB	
CCC[C]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1560411639	ZBKWPADIXNMQPJ-OTUUEPHNSA-N	429.533	2.880	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1	8837498	VXOYTDJTKIPFPF-JOCHJYFZSA-N	449.507	2.557	30	40	IFEB	
Cc1ccc(N(CCC#N)C(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)cc1	9714814	NNQNLVJCXSCPFT-UHFFFAOYSA-N	443.554	2.568	30	40	IFEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2c[nH]nc2C)C1	19582378	FPCFNMKFCXSJFE-VWLOTQADSA-N	444.539	2.942	30	40	IFEB	
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(N(C)C)cc1)C1=C(C[C@H](C)CC1=O)N2	22608631	ZLPRUJZZNDCNCS-BUXKBTBVSA-N	427.530	2.877	30	40	IFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccccc4)n(C[C@H]4CCCO4)c3nc12	101157166	SRHXCYYUGXKIHH-GFNNVWICSA-N	439.475	2.749	30	40	IFEB	
CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)cc1	575614164	XECWWCOMIDKSKT-IBGZPJMESA-N	427.526	2.748	30	40	IFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(OC)c1	9348026	XQGJLNNURQXTPZ-FMBJTNBESA-N	426.560	2.741	30	40	IFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C[C@H]1Sc2ccccc2NC1=O	9387468	KANSPZPKSRSFKM-CQSZACIVSA-N	431.495	2.925	30	40	IFEB	
CCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc12	9395855	YYNOKELPFFHMMF-QKKBWIMNSA-N	426.546	2.989	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	13567987	RVMZVLGNRJHSPE-LIUKBUMOSA-N	443.496	2.967	30	40	IFEB	
COc1ccc(/C=N/N=C2\NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3O)S2)c(OC)c1	14921079	NLGDQNAUQOSNIS-FFTIOUOVSA-N	428.426	2.912	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC(C)=O)cc1	33936413	KKZINGQNQKZVKV-LIUKBUMOSA-N	441.480	2.788	30	40	IFEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1	102743703	IVOKPFFPOWDHBI-LFVOPCPISA-N	446.887	2.696	30	40	IFEB	
N#Cc1ccccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1	408543321	NYKRTWWHWZMJRR-UHFFFAOYSA-N	434.525	2.702	30	40	IFEB	
Cc1cc(Nc2nc(C(=O)N3CC(F)(F)C3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585293714	KTHIPYQBGVEMQW-CYBMUJFWSA-N	433.488	2.779	30	40	IFEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1[C@H]1CCS(=O)(=O)C1	12763999	OELCMWPRPNLZOH-ZBFHGGJFSA-N	448.570	2.688	30	40	IFEB	
CC(=O)c1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1	13577325	KOQLVSSFRIIPNL-KRWDZBQOSA-N	431.477	2.911	30	40	IFEB	
Cn1ccc(C(=O)NC2(C#Cc3cncc(C(=O)N4CCCC4)c3)CCCCC2)cc1=O	19290840	WQZFKRZRVAQSCY-UHFFFAOYSA-N	432.524	2.501	30	40	IFEB	
COC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	19804854	CCTOQVUJGSIHFJ-NRFANRHFSA-N	449.459	2.988	30	40	IFEB	
C#CCOc1cc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc3nncn3n2)ccc1OC	40266394	QTGSIPXNLGISQQ-OAHLLOKOSA-N	429.440	2.763	30	40	IFEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316884	NIYTZZUAUHJQEA-VDJZKRNCSA-N	442.868	2.607	30	40	IFEB	
COc1cc(OC)c(OC)cc1/C=N/NS(=O)(=O)c1ccc(Br)cc1	3325665	ZSLSLGCCETZUJF-VCHYOVAHSA-N	429.292	2.787	30	40	IFEB	
C#CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21	14943676	HBVMINZDGDUTGE-IUGKFOFLSA-N	435.483	2.812	30	40	IFEB	
COc1ccc(/C=C2/N=C(S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1OC	35132622	WXELTYCTUAXNJP-UFRGALIOSA-N	436.445	2.859	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)c(OC)c1	102738652	VMRGNRYFRNDSKL-MRJHHRETSA-N	440.496	2.696	30	40	IFEB	
O=C(CO/N=C/C1=C(O)CCCC1=O)NCCNc1ncc(C(F)(F)F)cc1Cl	8733651	FCBSNWKSZNCHDQ-ZNLRHDTNSA-N	434.802	2.849	30	40	IFEB	
COc1ccccc1CN1/C(=N/C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	9446747	SRLOFPPBSPUJFM-WLSHBCHJSA-N	430.551	2.535	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1	13557019	VGRCMWDUSCYTCW-MFHOCOOASA-N	444.578	2.577	30	40	IFEB	
CCOC(=O)c1ccc(S(=O)(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1	20151378	YNRBQWCPPAIAKE-UHFFFAOYSA-N	438.509	2.982	30	40	IFEB	
N=C(N/N=C/c1ccccc1Cl)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	102104345	FFXAMWIZRMZYJO-WPZNHYQYSA-N	430.873	2.962	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(C)ccc1OC)S(C)(=O)=O	220336897	LBIFBVVNOAALMF-INIZCTEOSA-N	445.541	2.713	30	40	IFEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408731133	XUUIOZZGDKBLIP-IMEWXKHHSA-N	433.533	2.596	30	40	IFEB	
CCc1nc(N2CCN(C(=O)CNCCC(C)C)CC2)c(C#N)c2c1COC(C)(C)C2	6764531	KAQXXXNILXHWBO-UHFFFAOYSA-N	427.593	2.651	30	40	IFEB	
C=CCc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C	9442572	PSRGWENBAVZEHG-UHFFFAOYSA-N	433.486	2.900	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9488664	OGKDJDBZHHLSSU-NPWLIUPYSA-N	446.525	2.872	30	40	IFEB	
COCCCn1/c(=N/C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	18209652	YYKBBCOPEKWMEL-XAYXJRQQSA-N	441.491	2.915	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	20028945	DWADMOHZQICJOL-JVMOKEISSA-N	429.469	2.577	30	40	IFEB	
C=CCN1CCN([C@H](c2ccc(OC)cc2OC)c2nnnn2Cc2ccccc2)CC1	22929186	TYFNVXSUYSDXOH-HSZRJFAPSA-N	434.544	2.632	30	40	IFEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1	24929060	BXQGVPSDFVUMJC-INIZCTEOSA-N	436.468	2.559	30	40	IFEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)N1	71282033	UALHRZASEPKLPY-WPZNHYQYSA-N	434.283	2.809	30	40	IFEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2n[nH]c(=O)[nH]2)C1	72391312	ZIPJFGMYAZIHJZ-RUZDIDTESA-N	445.523	2.532	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	102743410	DODASLPMYRFYSH-JBCNATCCSA-N	440.471	2.588	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1	102879372	NQMVJSIUNZXNNX-YDJIHCHBSA-N	442.537	2.901	30	40	IFEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N/O)[C@@H]1O	104315553	JPWKRBICFQIOPE-OCCSSJQXSA-N	431.514	2.594	30	40	IFEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1	218162264	WIRKZMYCOSNRFC-XQBPLPMBSA-N	445.493	2.817	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)c1	13556383	SRXUFPVRMLGELQ-JGNZBCPXSA-N	443.594	2.905	30	40	IFEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(OC)c1)C1=C(N2)c2ccccc2C1=O	18219687	DLGJZDKRWHWRNQ-GOSISDBHSA-N	445.475	2.747	30	40	IFEB	
N#CCCNC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	19372487	IOGAMLSWYINLMQ-PMACEKPBSA-N	431.945	2.644	30	40	IFEB	
CS(=O)(=O)c1ncc(Br)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1	27745481	LYVYPPWLQUFLJT-UHFFFAOYSA-N	441.332	2.707	30	40	IFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)C1CCCCC1	101333702	VRXKXPKFRIXJJH-YBTPXPDKSA-N	436.555	2.593	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1F	102752635	NNNIXMKVNLVDFB-NHFXJNLRSA-N	444.459	2.571	30	40	IFEB	
CC(C)N1CCN(C(=O)c2csc(Nc3nccc([C@@H]4CCCN4CC#N)n3)n2)CC1	585295000	XUNGINSVYKNRGD-SFHVURJKSA-N	440.577	2.503	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C(=O)NC1=S	1012751	FVCYLLNDWLLDDG-LDADJPATSA-N	439.468	2.656	30	40	IFEB	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	9370573	QYNUVQAZGPIIFS-SFHVURJKSA-N	443.843	2.963	30	40	IFEB	
COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCC1	16154198	MUZXRNMJJDULMP-UHFFFAOYSA-N	435.527	2.542	30	40	IFEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@@H]21	101313186	YJRGYDCAIDTYOB-IVHAYALXSA-N	442.360	2.581	30	40	IFEB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	107151374	CBOFSHHWPTVEGN-INJKSQGZSA-N	448.614	2.972	30	40	IFEB	
CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccc(S(C)(=O)=O)cc2s1	10337347	XVOAVSVJYSSCHL-UHFFFAOYSA-N	428.539	2.780	30	40	IFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	13727239	HFBRJSJYCCEECT-OAQYLSRUSA-N	440.471	2.745	30	40	IFEB	
CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nnc(SCC#N)n3c2c1	23126247	DPNIGERUYGQBNP-UHFFFAOYSA-N	432.509	2.846	30	40	IFEB	
COc1ccccc1/C=C1\Oc2c(cc3c(c2C)OCN([C@@H]2CCS(=O)(=O)C2)C3)C1=O	54333109	KUOHNLBJGOHLLG-GTNUZRKBSA-N	441.505	2.959	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314234	MCCRUAQZZGEOSB-OLRZEJHZSA-N	436.505	2.805	30	40	IFEB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225643155	PSRYSTLDYZTJBC-JJRVBVJISA-N	432.336	2.812	30	40	IFEB	
C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)cc1	2261617	WXQFARYPACJZDJ-UNOMPAQXSA-N	437.908	2.868	30	40	IFEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1	9177226	QLXADJPAKBORIJ-JBCNATCCSA-N	438.480	2.598	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	9580788	FVYWXXREUUDIST-NOSOHGNZSA-N	437.852	2.874	30	40	IFEB	
CCOc1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCCC1	9670769	CSNSNOQNFBXJPE-UHFFFAOYSA-N	449.554	2.932	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	13692524	DXOCPRCEXJDYSO-FQEVSTJZSA-N	426.517	2.576	30	40	IFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	13729421	WNSSWFCQPRVXDO-IBGZPJMESA-N	444.919	2.590	30	40	IFEB	
CN(CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)Cc1cccc(C#N)c1	26325403	FPAUDIKPGPRGIH-UHFFFAOYSA-N	434.949	2.923	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)Cc2cccc(C)c2)S[C@@H]2CS(=O)(=O)C[C@@H]21	32504848	SRIUHTBYTXVSGZ-VAIHUBBGSA-N	430.551	2.848	30	40	IFEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100895815	JDUXAOOJCKRNMI-QKDOTCOFSA-N	435.502	2.863	30	40	IFEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1	102547910	IZZXBESHWKAXOU-NHFXJNLRSA-N	440.452	2.588	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCn2ccnc2)cc1	102742042	ROMHJPPMRYTBIU-NHFXJNLRSA-N	435.484	2.744	30	40	IFEB	
C=CCSc1nnc(NC(=O)CN(c2cccc(SC)c2)S(C)(=O)=O)s1	222996536	UTNUTMFUMGVIDA-UHFFFAOYSA-N	430.602	2.943	30	40	IFEB	
C=CCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)s1	225552680	CAODZAWNNRIPJQ-UHFFFAOYSA-N	442.588	2.646	30	40	IFEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)[C@H]1C=C[C@@H]2C12CC2	8687254	NTXWQPVPXPLLPV-FWCPLCFWSA-N	432.230	2.594	30	40	IFEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(=O)oc2c1	12893223	XLIZXJDKOQDPIQ-INIZCTEOSA-N	433.526	2.634	30	40	IFEB	biogenic
COc1ccc(CN2/C(=N/C(=O)CC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	13571944	JDKWCCCMJWODHU-DDYGBLNBSA-N	440.587	2.737	30	40	IFEB	
CCn1cc(/C(O)=N/c2nnc(C)s2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	20840551	IMMJBOBYZWHJOU-UHFFFAOYSA-N	430.509	2.709	30	40	IFEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2c1ccc1c2CN(CCN2CCOCC2)CO1	22806754	DGABIKISTZRJDD-UUYOSTAYSA-N	436.464	2.516	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1F	102750520	LEBKCDZRUDQKRS-JBCNATCCSA-N	440.471	2.588	30	40	IFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1	6498883	ARRXHMFQZZQUKN-NRFANRHFSA-N	442.479	2.903	30	40	IFEB	
COc1ccc(S(=O)(=O)Oc2ccc(C)cc2/C=N/N=C2\NC(=O)[C@H](C)S2)cc1	8400515	SLVUBFKFXXTVPX-HSWQHBDASA-N	433.511	2.713	30	40	IFEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	9239999	YTJDQLNJHNGXSL-QLTQQZPISA-N	435.340	2.990	30	40	IFEB	
COc1cccc(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9450478	QCDVEZLSLHNPQJ-AEPNEWLMSA-N	446.550	2.548	30	40	IFEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	9510451	UZQYWUMCLOYHFA-MMCXBBQTSA-N	432.542	2.708	30	40	IFEB	
N#Cc1cccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1	12556348	CHQGRFRWVGVMTO-UHFFFAOYSA-N	434.521	2.656	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	84489138	MNYIMFIXJMNPHN-CAYDIFKVSA-N	430.551	2.929	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	102600627	RMGWVPUCEBTLGP-RQFRNLEMSA-N	448.541	2.890	30	40	IFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(\O)c1cc2ccccc2o1	102878035	CHYRLDFLKCSOMQ-MRJHHRETSA-N	433.464	2.582	30	40	IFEB	
CN(C)c1ncc(-c2cc(F)cc(C#N)c2)c([C@H]2CCCN(C(=O)Cn3cccn3)C2)n1	257288226	PTKWUICHNXXJLQ-KRWDZBQOSA-N	433.491	2.823	30	40	IFEB	
COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O	409308396	YFRCPLFATLHBLO-UHFFFAOYSA-N	446.257	2.822	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(=O)OC)cc1	33936371	GZSFKJPQRLRXNY-LLSQANQASA-N	441.480	2.649	30	40	IFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(Cl)c21	100893775	ZLYGAYWOBFERQR-VZCXRCSSSA-N	433.942	2.981	30	40	IFEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	101478603	KEEKAIYUIMFDTM-GHNGSUTGSA-N	443.843	2.806	30	40	IFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)c1	102483494	NWEFJLLROZIAPA-NHFXJNLRSA-N	428.485	2.979	30	40	IFEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC	102700487	IUSFZFOBVFULRE-VAYKLRKYSA-N	446.550	2.615	30	40	IFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1	102753006	RBHXCBDNIKFUSQ-SELCWUDQSA-N	425.514	2.807	30	40	IFEB	
C#CCOc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1OC	409410176	ZWZMBHPBGUTQTJ-LFIBNONCSA-N	427.254	2.931	30	40	IFEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)N4CCC(O)CC4)cs3)n2)C1	585294600	SEKAMTOGNSZUQZ-OAHLLOKOSA-N	426.546	2.582	30	40	IFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1OC	13723879	ALTZLRUIPBTYST-HXUWFJFHSA-N	428.460	2.983	30	40	IFEB	
C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)S/C1=N/c1nccs1	100448131	MUXUEEBRPXRRHT-UUPFABHOSA-N	426.479	2.735	30	40	IFEB	
C=CCN(c1ccc(C(=O)NCCCN2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224378086	HGLCVAJYQFCCRY-UHFFFAOYSA-N	443.569	2.520	30	40	IFEB	
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409364338	XKBJGEIXHPVPTO-AWEZNQCLSA-N	425.441	2.713	30	40	IFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)cc1	13730101	MZQXTGCTYQUPBG-FQEVSTJZSA-N	446.463	2.987	30	40	IFEB	
N#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1ccccc1F)OCO3	35311918	DDMISVCMTDNWHG-UHFFFAOYSA-N	428.445	2.755	30	40	IFEB	
N#Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1	409203789	YVJIGZRHNHNYNV-UHFFFAOYSA-N	434.525	2.702	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)[C@@H]1CCCO1	8997189	OVKZVYYHRRGHMQ-SGDHRNAXSA-N	435.354	2.774	30	40	IFEB	
NS(=O)(=O)c1cccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccc(F)cc2)c1	9090507	CUFMMGMHBSDQDS-UHFFFAOYSA-N	433.486	2.721	30	40	IFEB	
CCc1cccc(CC)c1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	9429550	LEWICOHIROBBTQ-ICZFLMCXSA-N	438.571	2.668	30	40	IFEB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O	12865838	LZUHDUWTZZCLRF-OPAMFIHVSA-N	445.422	2.561	30	40	IFEB	
C=CCn1c(N2CCN(C(=O)Nc3ccccc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556024	AUEJYPFVTVOXGX-UHFFFAOYSA-N	447.495	2.708	30	40	IFEB	
O=S(=O)(N=C1NCN(Cc2ccc(Cl)cc2)CN1)c1ccc(Br)cc1	30874700	BDAVGBZBNRQRHZ-UHFFFAOYSA-N	443.754	2.757	30	40	IFEB	
CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccc(F)c(C(=O)O)c1	57735692	BPZQPNIPXMRYDS-UHFFFAOYSA-N	447.444	2.986	30	40	IFEB	
Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2cc(Cl)ccc2Cl)c(O)c2ccccc21	100353790	VGJSDRKYVNYPLT-UHFFFAOYSA-N	430.251	2.853	30	40	IFEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)[C@@H]1C=C[C@@H]2C12CC2	101025179	NTXWQPVPXPLLPV-JBWQNVMBSA-N	432.230	2.594	30	40	IFEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101300100	RJGSQMPEAPIPQW-LPDJZZSPSA-N	443.594	2.987	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101307006	FYDFVCWDOMJPGH-ZRFXMRQPSA-N	434.514	2.678	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102532990	MXRAFKORRYKOIO-MOBKVPTQSA-N	436.508	2.758	30	40	IFEB	
C=CCN(Cc1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(OC)cc1	224483847	JGEQFSGKJYJBLA-UHFFFAOYSA-N	430.526	2.545	30	40	IFEB	
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(/C=N/Nc3nc(C)cc(=O)[nH]3)c2C)c1	15906842	KIMFTCONRYMPFP-FOKLQQMPSA-N	437.456	2.505	30	40	IFEB	
Cn1c(N/N=C2\CCCc3ccccc32)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C	16955908	QLWZDPJKVKXHBD-ZXVVBBHZSA-N	446.486	2.774	30	40	IFEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316890	NIYTZZUAUHJQEA-FTOQEHEOSA-N	442.868	2.607	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)c1	102518553	RPFVTAGCUVIVBU-MRJHHRETSA-N	440.496	2.741	30	40	IFEB	
COCC/N=c1/scc(-c2ccc(OC)cc2OC)n1/N=C/c1ccc(O)c(O)c1O	105783193	YAPIVJYGSMHLFS-UQMGGKNZSA-N	445.497	2.780	30	40	IFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br	409139842	CDPCDYBRBRYOQZ-HNNXBMFYSA-N	438.274	2.931	30	40	IFEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O	409300033	WRSLIFAANRUIIG-UHFFFAOYSA-N	433.218	2.972	30	40	IFEB	
CCOc1cc(/C=N/n2c(N)c(C(=O)NCCOC)c3nc4ccccc4nc32)ccc1O	2257898	OVMGBLOLRSTEIG-LGJNPRDNSA-N	448.483	2.529	30	40	IFEB	
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N(C)C)ccc21	8963922	NLECMZMAUPHZBS-FQEVSTJZSA-N	425.920	2.562	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	13482825	LBNHQZSYZAQARQ-OYYNGEPBSA-N	431.460	2.628	30	40	IFEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	20358365	FTNBTTWFVSCNHR-XMMPIXPASA-N	437.496	2.639	30	40	IFEB	
N#Cc1cccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1	67208281	CCNAZOCPDSPPNN-UHFFFAOYSA-N	449.268	2.831	30	40	IFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1	409410121	ZCVZUFWCYJOROH-GNTOHDJUSA-N	449.379	2.831	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1Cl	9123667	CUCPUKKAXHAXBO-IBGZPJMESA-N	446.887	2.852	30	40	IFEB	
COc1cc(C(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)cc(OC)c1OC	12224458	MVKCCXMOGPSBHU-UHFFFAOYSA-N	437.496	2.691	30	40	IFEB	
Cc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c(C#N)c2c1COC(C)(C)C2	20791112	SYSRCVYFOJIXTH-UHFFFAOYSA-N	435.484	2.984	30	40	IFEB	
CN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	1105805	HPGVBDHHICAFBU-UPCLLVRISA-N	436.439	2.714	30	40	IFEB	
N#Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@H]2CCCO2)cc1	9507084	KOFKLHYIDRQJKY-LJQANCHMSA-N	427.464	2.652	30	40	IFEB	
C[C@H]1Sc2ccc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc2NC1=O	14182699	WQQUMQSDCHVXIZ-GFCCVEGCSA-N	444.538	2.842	30	40	IFEB	
N#Cc1c(NC(=O)CCN2CCN(C(=O)[C@H]3CCCO3)CC2)sc2c1CCCCC2	23821807	QCQACLCQSITINL-GOSISDBHSA-N	430.574	2.540	30	40	IFEB	
COc1ccc(-n2c(SC/C(O)=N/c3ncn[nH]3)nc3ccccc3c2=O)cc1OC	33175329	TXMVBKCGSUNURS-UHFFFAOYSA-N	438.469	2.901	30	40	IFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(OC(C)C)c1	102737269	YJEMUYKNQZPHEA-JBCNATCCSA-N	440.544	2.807	30	40	IFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)ccc1O	102928475	NXNDPKXQGDUIIB-SELCWUDQSA-N	431.828	2.951	30	40	IFEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2	218162442	WIRKZMYCOSNRFC-CNNODRBYSA-N	445.493	2.817	30	40	IFEB	
C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)c1ccc2c(c1)CCC2	9244839	MTTJLAYSYJIVGR-OAHLLOKOSA-N	426.494	2.795	30	40	IFEB	
N#Cc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1	13165226	NQLYKOOPDNWZGA-QHCPKHFHSA-N	442.519	2.837	30	40	IFEB	
COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)c1	14641542	ZOWLOYQIFQKGHR-KIQCMGJBSA-N	444.440	2.744	30	40	IFEB	
C=CCN1CCN(C(=O)c2nc[nH]n2)C[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	19558291	WDASXTIGFXGXLU-OAQYLSRUSA-N	445.523	2.810	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20309736	ZXBJIAJUZSWRIU-NRFANRHFSA-N	440.496	2.939	30	40	IFEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1cccc([N+](=O)[O-])c1	408536119	PUDNYLYNJSDNQN-CQSZACIVSA-N	431.202	2.959	30	40	IFEB	
N#Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1	9223498	IBTIBNJKNYFZJB-FMIVXFBMSA-N	435.549	2.983	30	40	IFEB	
CCN(CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccccc1	24840139	YRLLBSOYIYGIRR-OAQYLSRUSA-N	428.558	2.691	30	40	IFEB	
O=c1c(/C=N/CCCN2CCOCC2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1	2766259	ZIQABLOGHCRFRF-FSJBWODESA-N	439.463	2.935	30	40	IFEB	
Cc1ccc2[nH]c([C@H](C#N)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc(=O)c2c1	3216696	IHHQIVHYHHCVTF-GOSISDBHSA-N	436.493	2.506	30	40	IFEB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(C#N)cc1	13137283	NLLXZYXGXQEVMU-UHFFFAOYSA-N	429.498	2.619	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20057764	BGGWDOKFISSYPI-FQEVSTJZSA-N	426.469	2.589	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	100891947	FOARISQLKNSGLW-NNGLLJABSA-N	447.494	2.519	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1	101302050	GVTKZUZRDUJVHV-MVYQIASVSA-N	444.578	2.843	30	40	IFEB	
COc1ccc(CCN2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302599	ODVAWRUYAIXVLI-QSDHIIRHSA-N	430.551	2.649	30	40	IFEB	
COc1cccc(CN2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	102590233	SBLVDECGMACIPU-NJOYMBDGSA-N	430.551	2.535	30	40	IFEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O[N+](=O)[O-])CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118921743	RJAUVGPQRJIERL-TWKWKSHMSA-N	433.501	2.999	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)c(OC)c2)cc1	9370755	CZOYDRVCRMANMK-HXUWFJFHSA-N	427.453	2.673	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	9447833	XMEWTNZMACLBMM-BZWDDSEISA-N	434.514	2.678	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	9448490	FSNVEWXSIOZVMV-ZAHXHVBVSA-N	444.578	2.794	30	40	IFEB	
COc1ccc(/C=C/C(=O)N[C@@H](C(=O)OCC(=O)Nc2sccc2C#N)C(C)C)cc1	9501399	QTZOWTNJGINJMM-AQDCRGGLSA-N	441.509	2.964	30	40	IFEB	
Cc1cc(C)nc(N/C(=N\C(=O)COc2ccc(Cl)cc2)NCCc2c[nH]cn2)n1	14729859	RBSVJAGHGCVLGU-UHFFFAOYSA-N	427.896	2.676	30	40	IFEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)[C@H]3[C@@H]3O[C@]132	100744553	GGXUQTMSZWUDNK-LGYNWHJHSA-N	438.568	2.793	30	40	IFEB	biogenic
N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)N4CCCN4[C@H]3C2=O)cc1	102689084	CBMAMNOFCPYNPT-GUDVDZBRSA-N	437.297	2.856	30	40	IFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)cc1	102746337	YWVSTSAWISUWDQ-JBCNATCCSA-N	447.491	2.938	30	40	IFEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317603	HZZIDQLHJPOTLG-QSDHIIRHSA-N	446.550	2.513	30	40	IFEB	
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O	408549726	XSVQQWDVPVIRMK-RQZCQDPDSA-N	438.509	2.972	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1	9134914	PEOLIDOGFGUGFO-NPWLIUPYSA-N	448.541	2.788	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9186960	LMKWQTYCBJLRIX-JGNZBCPXSA-N	444.578	2.925	30	40	IFEB	
C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1	12744122	NALQBERPFZAEBL-UHFFFAOYSA-N	446.554	2.885	30	40	IFEB	
C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1	14015508	LYIHNNWMBZSKIV-UHFFFAOYSA-N	441.431	2.620	30	40	IFEB	
O=C1C(=O)N(CCO)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Br)cc1	102858369	MIODIZCPIQZKNQ-IBOXJLQUSA-N	447.241	2.771	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)c1	102864477	BITKXFVPFFYMNJ-OBVHCKHUSA-N	448.523	2.943	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC	9452718	ULZQMLXVJQUVCC-PWQQTYEBSA-N	446.550	2.548	30	40	IFEB	
O=C(CSc1nc2ccccc2[nH]1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	9492142	JPSGPTZZLJIDIM-UHFFFAOYSA-N	429.527	2.764	30	40	IFEB	
C[C@H](NC(=O)Cc1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1	9860457	YSSRYQXLQDZDLL-KYNGSXCRSA-N	429.567	2.596	30	40	IFEB	
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl)c1ccccc1	96306380	UZQDPSADTYFUTJ-QFEZKATASA-N	436.903	2.972	30	40	IFEB	
CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21	100320054	QCCRIMXUURVUJL-CMMZYBCJSA-N	431.492	2.900	30	40	IFEB	
COc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1[N+](=O)[O-]	408750121	KPFJUSFVCMRFEC-SOFYXZRVSA-N	443.157	2.957	30	40	IFEB	
COC(=O)COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	408751137	WYUSJFOWZVPNRT-GXHLCREISA-N	439.222	2.759	30	40	IFEB	
N#Cc1ccccc1OCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21	12799929	JKZDUWKNPKOCIN-UHFFFAOYSA-N	425.510	2.701	30	40	IFEB	
CCCn1nc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)ccc1=O	14774536	PEJVBEPDOUDGEL-UHFFFAOYSA-N	425.489	2.854	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1	101305864	OUGHJTGHPSRKOV-VAIHUBBGSA-N	430.551	2.848	30	40	IFEB	
C[C@@H](NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C)c1cccc(C#N)c1	610338450	AMFVHWHACKJASC-LLVKDONJSA-N	449.330	2.551	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1	9580911	AEOHWAMJNNNITR-BZHIBMDNSA-N	434.514	2.678	30	40	IFEB	
O=C(O)/C=C/C(=O)Nc1cccc(/C=C/C(=O)c2cccc(NC(=O)/C=C/C(=O)O)c2)c1	9724319	IAUGFOAULXDJJS-BGSVYHRFSA-N	434.404	2.741	30	40	IFEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CN(C(=O)c2ccccn2)CCO1	19015995	APSMYSYZJRLSEJ-AREMUKBSSA-N	442.519	2.900	30	40	IFEB	
COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c2ccccc21	1889141	IJPPHIBTBOQIHD-MSUUIHNZSA-N	427.800	2.912	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	9451442	MXRYBCAFOQBVRU-AUHXGNGASA-N	434.514	2.895	30	40	IFEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1	12421031	LFJBREQPBRWZKI-UHFFFAOYSA-N	426.454	2.804	30	40	IFEB	
C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)S/C1=N\c1nccs1	15979258	MUXUEEBRPXRRHT-BAVUERNLSA-N	426.479	2.735	30	40	IFEB	
Cc1cc(Br)cc(Cl)c1OCC(=O)OCC(=O)N(CCC#N)CCC#N	36214231	BGKIDPFIJGVQMQ-UHFFFAOYSA-N	442.697	2.989	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1cc2ccccc2o1	102875686	SXFRYTMTIQVQRF-HOGKFDNTSA-N	447.491	2.972	30	40	IFEB	
CCOC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118917867	MGGJLUDZHXFKCV-WISLBOHZSA-N	434.529	2.962	30	40	IFEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc2c(c1)OCCO2	224846290	JYKGSHLZMBGWJI-UHFFFAOYSA-N	449.481	2.643	30	40	IFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)s1	8767527	MFGHZVAFJOQTRU-GOSISDBHSA-N	445.516	2.810	30	40	IFEB	
Cn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)sc2ccccc21	8779869	KZTXBCTVBTZDKB-XTQSDGFTSA-N	440.550	2.640	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)CC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	13571941	JDKWCCCMJWODHU-AHRHJZQMSA-N	440.587	2.737	30	40	IFEB	
CCOC1(OCC)N=C(N)[C@]2(C#N)[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@]12C#N	15079607	NCLXADIGAJSLKZ-VXNXHJTFSA-N	441.491	2.602	30	40	IFEB	
COc1cn(-c2ccccc2)nc1C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N	36394952	LPIHKPOXPAVEQU-UHFFFAOYSA-N	441.495	2.883	30	40	IFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302603	VYVDTADAMCBDTN-SBONIWPVSA-N	444.578	2.577	30	40	IFEB	
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	254716674	RHHFNCUIJAEFFE-QONMRHOQSA-N	428.525	2.685	30	40	IFEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1	408721797	YUMFLNHPOCAICZ-UKWGHVSLSA-N	439.823	2.612	30	40	IFEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)O	409071332	JHUDGNRWQZYESF-CNHKJKLMSA-N	425.195	2.670	30	40	IFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4CO)ccc3C2=O)cc1OC	9481507	ODQZNHSGDONSLE-VBHHZLGVSA-N	439.464	2.682	30	40	IFEB	
CC1CCN(C(=O)C(=O)N2CCN(c3nc(C(C)C)c4c(c3C#N)CCCC4)CC2)CC1	20663621	WIBGVDPJFATLKV-UHFFFAOYSA-N	437.588	2.863	30	40	IFEB	
CCOC(=O)c1cc(C#N)c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc1C	23077832	IVBZMNLNZAXZOH-UHFFFAOYSA-N	443.525	2.907	30	40	IFEB	
O=c1c2ccccc2nc(SC/C(O)=N/c2ncn[nH]2)n1Cc1ccc2c(c1)OCO2	33175291	JKUSEBXAPDAOPJ-UHFFFAOYSA-N	436.453	2.672	30	40	IFEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)c(OC)c2)C1=O	33545145	ABZUWVHBMIXIBM-PDGQHHTCSA-N	449.463	2.669	30	40	IFEB	
CCN(C/C(O)=N/c1sc2c(c1C#N)CCCC2)C/C(O)=N/[C@H]1CCS(=O)(=O)C1	82055810	ZQWLSBMQJMASTM-ZDUSSCGKSA-N	438.575	2.552	30	40	IFEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101300083	BNUGARDWMKBROQ-RRQHQGNBSA-N	447.557	2.736	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(OC)c2)cc1	101313336	BVVGGUUUZZZPCU-YTCPRFGJSA-N	446.550	2.548	30	40	IFEB	
C=CCOc1cccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)c1	9426011	LUZNBKCBCUPBQS-UHFFFAOYSA-N	435.458	2.573	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2OC)cc1	9580562	ZYNJOSQETDSJRM-IBSNTXEOSA-N	446.550	2.548	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1)[C@H]1CCCO1	11907162	XEVILXMDARFIPW-WXRBZQCMSA-N	435.354	2.774	30	40	IFEB	
C#Cc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1	12526041	JUYDWVPWVHZYMF-UHFFFAOYSA-N	432.461	2.891	30	40	IFEB	
C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCN(C(=O)c3ccccc3)CC2)[C@@H]2[C@H]1C[C@H]1O[C@@]21C	20610706	AQKVTOZBUQIDGD-NNRQJOTHSA-N	436.552	2.746	30	40	IFEB	biogenic
COc1ccc(Cl)cc1NC(=O)C[C@H]1N=C(N/C(N)=N/c2ccc(C)cc2)N=C1O	22607505	XRUBSUXAEOMYSL-OAHLLOKOSA-N	428.880	2.916	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)n(Cc2ccccc2)c1C	35489017	RLRUOCRRHOJZDD-QHCPKHFHSA-N	441.535	2.876	30	40	IFEB	
CCN(C[C@@H](C)C#N)C(=O)CN1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1	95454669	GHTMAPMTXJSKCO-LPHOPBHVSA-N	432.366	2.640	30	40	IFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)OC(C)C	409357789	JZFHLVDTWKFHIH-UHFFFAOYSA-N	445.859	2.977	30	40	IFEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ncnc4ccc(F)cc34)CC2)CC1	1889134487	XEDAVLGSFJMTGG-UHFFFAOYSA-N	425.552	2.784	30	40	IFEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O	9963384	JQAZMJTVXIFJRI-DEOSSOPVSA-N	435.480	2.814	30	40	IFEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OCC(=O)Nc1cccc(Cl)c1	11905649	LOWXDELFFGIBNW-LSHDLFTRSA-N	442.863	2.599	30	40	IFEB	
COc1ccc(CCNC(=O)C[C@H]2S/C(=N\Cc3ccccc3OC)NC2=O)cc1	13138699	XGOIATBADRKSQW-LJQANCHMSA-N	427.526	2.540	30	40	IFEB	
C=CCOc1c(Br)cc(CNCCCSc2nnnn2C)cc1OC	22108398	ZXVONXAPDJKLHL-UHFFFAOYSA-N	428.356	2.818	30	40	IFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102707478	XSDLAOAFAGPKPJ-MRJHHRETSA-N	440.496	2.741	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	102931244	JWSFWLZVDYCBJI-YDJIHCHBSA-N	439.468	2.977	30	40	IFEB	
COC(=O)[C@@H](C)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409406119	JMONXXOHVLMNFS-XJSUSFSXSA-N	447.285	2.530	30	40	IFEB	
C=CC/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1	2641674	ZROHULJGPCPVHR-QBEKEKFNSA-N	429.523	2.890	30	40	IFEB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N(C)C)ccc21	8963921	NLECMZMAUPHZBS-HXUWFJFHSA-N	425.920	2.562	30	40	IFEB	
Cc1cc(NC(=O)CN(C)S(=O)(=O)Cc2ccc(C#N)cc2)ccc1N1CCCC1	12545346	QCSQMILFOSDJLQ-UHFFFAOYSA-N	426.542	2.867	30	40	IFEB	
C=CCN1C(=O)/C(=C\c2cc(Br)c(OCC)c(OC)c2)C(=O)NC1=S	19877690	OXAWGLGJZMSAHG-XFFZJAGNSA-N	425.304	2.669	30	40	IFEB	
CCCC[C@@H](ON=C(C)C)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	96003935	XQSONXSOFUPPAF-GOSISDBHSA-N	425.551	2.926	30	40	IFEB	
C=CCN(Cc1ccc(C(=O)NCCCOC)cc1)S(=O)(=O)c1ccc(OC)cc1	224483990	IBWWHXNHWOZHSP-UHFFFAOYSA-N	432.542	2.838	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	8744145	WQESOXDJAKVMRN-WOOAAIBNSA-N	425.441	2.587	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101306995	FYDFVCWDOMJPGH-RQIDFLJBSA-N	434.514	2.678	30	40	IFEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC	102539816	IUSFZFOBVFULRE-STWLBSENSA-N	446.550	2.615	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)c(OC)c1	102739388	WMGULATZGCWYNP-JBCNATCCSA-N	448.479	2.807	30	40	IFEB	
Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4[nH]c(=O)c(C#N)cc4C3)cc2)c1	225681710	MXMPHCANEQNZKF-UHFFFAOYSA-N	448.504	2.554	30	40	IFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1	225747204	QVGZUPQIRUXWEG-UHFFFAOYSA-N	443.510	2.507	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccc2c(c1)OCO2	8845125	GJPCTCSOFDTHJE-FQEVSTJZSA-N	432.436	2.675	30	40	IFEB	
O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	13041733	DNKMZHQJMBSPMM-UHFFFAOYSA-N	425.507	2.877	30	40	IFEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1	13506961	HFTDZPLVIPNSFB-JOCHJYFZSA-N	439.512	2.833	30	40	IFEB	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	36489941	JVZHJRXOJQQTGU-KGENOOAVSA-N	426.481	2.912	30	40	IFEB	
C=CCn1c(CNC(=O)c2cccc(OC)c2)nnc1SCC(=O)Nc1nccs1	72191678	QALMXQHTKJEHLP-UHFFFAOYSA-N	444.542	2.590	30	40	IFEB	
C=CCN1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S	102823200	GFSQQTRIILEMIE-WDGDVPDHSA-N	428.539	2.673	30	40	IFEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc(F)c1	409405924	PKYHMQJKJIUMBQ-WWLNLUSPSA-N	433.439	2.984	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1	6195968	COIRAZHAZULBNA-OPURJYLOSA-N	443.496	2.967	30	40	IFEB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(C#N)c3)cc2)CC1	9664360	USKNYWBRZIUDQS-UHFFFAOYSA-N	441.509	2.774	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	20609414	DTYKYOVCJZYUAE-LSKLOWJMSA-N	428.441	2.771	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1	102876862	LCTBXBZCYRJTMU-MRJHHRETSA-N	440.496	2.696	30	40	IFEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)O)c(OC)c1	408789713	RMIIJKLOVISBQT-HXUWFJFHSA-N	435.432	2.900	30	40	IFEB	
NC(=O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	1531384470	HRTROMNKEPCXQE-DHRITJCHSA-N	443.419	2.718	30	40	IFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9556980	SGPLYJJKYKCPCD-VWLOTQADSA-N	432.476	2.907	30	40	IFEB	
CCOC(=O)/C(C(=O)c1ccccc1)=C(N)\N=C(/N)Nc1nc(C)c2cc(CC)ccc2n1	101314154	GYUSFQSBLCGPRT-VZCXRCSSSA-N	446.511	2.844	30	40	IFEB	
N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1	409205859	PMOPCFVPRVZFCH-XSFVSMFZSA-N	432.505	2.943	30	40	IFEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1	2634417	KDJBARCORLFCGB-UHFFFAOYSA-N	447.900	2.792	30	40	IFEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1	13691473	RPSAWIFNTSXLJL-LJQANCHMSA-N	446.887	2.852	30	40	IFEB	
Cc1c(C#N)c(NC(=O)COC(=O)CCn2c(C)csc2=O)n(Cc2ccco2)c1C	17153907	IPZRIHYKHOULGK-UHFFFAOYSA-N	442.497	2.722	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32507261	KBGAMNOFRCXAQC-QZDOXPCSSA-N	430.551	2.848	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318343	YMKSPBJHXBDBJS-QSDHIIRHSA-N	430.551	2.535	30	40	IFEB	
C=CCN(Cc1ccc(C(=O)NCCCN(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1	224484947	TYRPPZTYMBQHIC-UHFFFAOYSA-N	445.585	2.754	30	40	IFEB	
C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1OC	2417864	HQBJPCRRVZPBPE-STZFKDTASA-N	447.516	2.532	30	40	IFEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl	12378679	SAPDHGPNTSLGQO-GDNBJRDFSA-N	425.784	2.927	30	40	IFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(Cc4ccco4)c3nc12	31936867	XTDBTWAFCXMXMA-SGWCAAJKSA-N	436.431	2.607	30	40	IFEB	
O=C1C(=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2N2CCOCC2)C(=O)c2ccccc21	227149329	WMVIFQPSNLWOSH-UHFFFAOYSA-N	449.463	2.731	30	40	IFEB	
CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	2318202	KSBWULHFWCEKLI-MRXNPFEDSA-N	425.489	2.859	30	40	IFEB	
C=CCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc12	2384090	WATWMYBOOJHHKH-LGJNPRDNSA-N	430.468	2.982	30	40	IFEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc2c(c1)OCO2	8445764	QYRPXRHAIRCBBG-BLRPHQBRSA-N	427.438	2.704	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1	13176206	IGPVIQBUMPLRSZ-MFHOCOOASA-N	443.594	2.905	30	40	IFEB	
COc1ccc(Br)cc1/C=C/C(O)=N/S(=O)(=O)c1ccc(C(N)=O)cc1	83952423	URZOPYCKASQSIW-RUDMXATFSA-N	439.287	2.915	30	40	IFEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12	100184970	YDQQYFHSOXIFBE-ZUVQJFRASA-N	427.504	2.694	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101306713	XMYCMRRKFZRRRF-AEZKDZDTSA-N	430.551	2.535	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	102701477	RMGWVPUCEBTLGP-WTBZMQONSA-N	448.541	2.890	30	40	IFEB	
CCOc1cc(/C=N/n2c(S)nnc2CC)cc(Br)c1OCC(=O)O	408866255	GRAZBRZREKKQOK-REZTVBANSA-N	429.296	2.636	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1	9008515	ZBNAPGJOVDVACU-OAQYLSRUSA-N	440.471	2.745	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9450656	KVMAHQUGRROUKE-WLOXRLQYSA-N	438.571	2.886	30	40	IFEB	
COc1cc(OC)c(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	9451603	GPZILJXGZXXNNX-ZGLRAZNNSA-N	432.951	2.615	30	40	IFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1	12993725	MXRRBVDKRFKFFP-HXUWFJFHSA-N	440.521	2.737	30	40	IFEB	
C=CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	16754739	YRILQQZLAVTWFG-WFKIQOLASA-N	430.349	2.658	30	40	IFEB	
CCOc1ccccc1NC(=O)/C(=N\NC(C)(C)C)[C@H]1C(=O)Nc2ccccc2[S@@]1=O	17216084	FQCVZGNUANHBPR-NUQFDRMSSA-N	442.541	2.896	30	40	IFEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2	32777052	RSOSUNGOGPPWAT-UHFFFAOYSA-N	443.573	2.995	30	40	IFEB	
COc1cc(OC)c(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310241	GPZILJXGZXXNNX-CWHBOQEOSA-N	432.951	2.615	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102719499	DTGNHJPUJWDDIT-WOOAAIBNSA-N	427.453	2.781	30	40	IFEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc12	2335602	QARJKQBPOCLQMS-MZJWZYIUSA-N	431.500	2.989	30	40	IFEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCN3CCOCC3)c(=N)c1[C@@H]2c1ccccc1	2414156	HMUVWBQRHWAIOH-HXUWFJFHSA-N	434.540	2.862	30	40	IFEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)cc1	13509961	BLXBPQVABHSBPJ-CVKSISIWSA-N	432.484	2.511	30	40	IFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(OC(C)C)cc1	13732317	DLHOXEZHCFAAEH-FQEVSTJZSA-N	426.517	2.954	30	40	IFEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccccc1SCC(=O)NCc1ccco1	14015540	ZGCRAAAOULPRGQ-QFIPXVFZSA-N	443.525	2.899	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)c1	32508221	UISZMLCDGRMCAW-VAYKLRKYSA-N	444.534	2.568	30	40	IFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100975342	CXESZFMYWRZCEV-MBOBHEEDSA-N	447.538	2.733	30	40	IFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F	102736170	VLQFXBGQAHESDZ-NHFXJNLRSA-N	437.475	2.885	30	40	IFEB	
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	257346804	RHHFNCUIJAEFFE-ZYUUOKAOSA-N	428.525	2.685	30	40	IFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)S1	409091803	RVNASFBRJRBECZ-VKAVYKQESA-N	430.526	2.871	30	40	IFEB	
COC(=O)[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1OC	409365149	XOLMGQKHANLEKV-LLVKDONJSA-N	431.832	2.587	30	40	IFEB	
CCC[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1569975910	UEXJIOHTZFZGOQ-WWZYZSMTSA-N	432.557	2.941	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	15894375	ALRTVVBESAYMHI-VKZZBLMDSA-N	434.514	2.895	30	40	IFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(CC(F)(F)F)[C@H](C)C1CC1	39978724	INZNBIVWEFLQNO-CYBMUJFWSA-N	427.423	2.529	30	40	IFEB	
CC(C)C(=O)Nc1nc(CC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cs1	48354119	CWBZZPRRHBKKLZ-UHFFFAOYSA-N	425.558	2.886	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c1C	8905068	YTDFTSCHDVKJNS-HXUWFJFHSA-N	439.512	2.948	30	40	IFEB	
N#Cc1ccc(OCCOC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1	25169870	IFNASPAUTUSEHG-QGZVFWFLSA-N	432.473	2.720	30	40	IFEB	
C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)c2cnccn2)CC1	72345337	ZUTKLFGAGWVQSC-UHFFFAOYSA-N	442.523	2.701	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	409126412	FUXXEZAIMRLIQH-UHFFFAOYSA-N	435.933	2.969	30	40	IFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)cc1Br	663180	MYSVMRLEHWWEFQ-HGPMFMMLSA-N	431.286	2.997	30	40	IFEB	
CCOc1c(Cl)cc(/C=N/n2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1OC	9544553	DIVHYRCAGDHDMQ-LSHDLFTRSA-N	433.848	2.650	30	40	IFEB	
COc1ccc2cc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)ccc2c1	12744927	NULUAEFRQMYEFU-UHFFFAOYSA-N	437.521	2.999	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN(C)C)c1	20309776	PVNUFXLWTGBNHA-NRFANRHFSA-N	440.496	2.939	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(C)c1	102881591	XPBYIHRWVYQWPJ-HOGKFDNTSA-N	436.508	2.758	30	40	IFEB	
Cn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1[C@H]1COc2ccccc2O1	3363208	RZQNYRLRHAHSML-GOSISDBHSA-N	446.492	2.853	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9448886	PLTFCIXETYPZOG-BPNFLLTHSA-N	434.564	2.795	30	40	IFEB	
C=CC(C)(C)[C@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@]1(O)C[C@@H]1C(=O)N3CCC[C@@H]3C(=O)N12	31160399	IDMNDTVGFAYTCQ-AMDOOTJESA-N	449.551	2.998	30	40	IFEB	biogenic,in-vitro
N#Cc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccc(Cl)cc4)nn3)CC2)cc1	49406274	SAAYMSGHKKNWJB-UHFFFAOYSA-N	434.887	2.827	30	40	IFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1	138599365	ZXAAUXRFUHPKIQ-YHJVDBJQSA-N	443.496	2.585	30	40	IFEB	
CCOCCCn1/c(=N/C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	13029596	WCLLWTSZKZFMOG-XAYXJRQQSA-N	441.491	2.997	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OC)c(OC)c1	13470743	FIPHLACPFPNFFG-HXUWFJFHSA-N	427.453	2.937	30	40	IFEB	
CCOC(=O)/C(C(=O)c1ccccc1)=C(N)/N=C(\N)Nc1nc(C)c2cc(C)c(C)cc2n1	100130426	LQQUTAYLXFARFP-XUTLUUPISA-N	446.511	2.898	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	101316100	AGDXGPKEPIOBSG-XVHVMQSESA-N	448.751	2.618	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	102510540	UAHPLTZHDCMUCQ-YDJIHCHBSA-N	439.468	2.895	30	40	IFEB	
Cn1c(N/N=C/c2cccs2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C	9423983	BQIITEIYYHDXAB-UFFVCSGVSA-N	428.905	2.643	30	40	IFEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	9449934	MIIRLCWGZCGXFZ-HTSCIXTASA-N	432.523	2.727	30	40	IFEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1	10134645	KNPVXOCUPNZMLV-UHFFFAOYSA-N	437.525	2.893	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309821	ZMWWZQMTTBVTHD-KMEMVVRGSA-N	434.583	2.523	30	40	IFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1	102746524	DGYAUFYVYZQPSH-YDJIHCHBSA-N	437.475	2.885	30	40	IFEB	
C/C=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118921244	GLHQLZDGJTWNGA-QXYLHVFISA-N	430.541	2.909	30	40	IFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OC(C)=O	409355369	CBUOKJZZOMIDKY-UHFFFAOYSA-N	432.230	2.681	30	40	IFEB	
C=CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	524729040	AMIAIJALAOKQAV-JOCHJYFZSA-N	435.480	2.901	30	40	IFEB	biogenic
C/C(O)=N\c1ccc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1	12682801	NIQCNKWTYRAPJH-IBGZPJMESA-N	430.482	2.672	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1	32507334	MEFQCUWQWROHFF-SJYAKKJOSA-N	432.542	2.974	30	40	IFEB	
CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1	32909531	VYGBVOCDHXUEAD-GOSISDBHSA-N	439.556	2.982	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314239	MCCRUAQZZGEOSB-PKBLUPHSSA-N	436.505	2.805	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](COc2ncc(Br)cn2)C1	1775969699	GXHXACOGSFQWRZ-ZDUSSCGKSA-N	437.319	2.590	30	40	IFEB	
N#Cc1ccc(COC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc3nsnc23)cc1	3260756	OLQXCVSOWPDLIO-KRWDZBQOSA-N	442.522	2.850	30	40	IFEB	
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCCCC3)ccc21	13007937	DGLLEWPFXXLCQV-QHCPKHFHSA-N	431.540	2.832	30	40	IFEB	
CCOCCCn1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101112513	BFJSSISVGWGVEQ-LHLOQNFPSA-N	431.452	2.590	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101313524	PWUHOAARLAHRDH-LNQCCUSDSA-N	434.514	2.678	30	40	IFEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408731135	XUUIOZZGDKBLIP-WVWKGNOCSA-N	433.533	2.596	30	40	IFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC#N	409353908	UNXSLKJHUBVVAW-UHFFFAOYSA-N	429.230	2.658	30	40	IFEB	
CC[C@H](C)NC(=O)C(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCCC3)CC1	13625326	JFAAOLJCKZVPRJ-KRWDZBQOSA-N	425.577	2.594	30	40	IFEB	
O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35278973	PCADPLBPCPGHBA-KRWDZBQOSA-N	444.538	2.599	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)c(OC)c1	102736406	DBWMZUYEBFRYEK-NHFXJNLRSA-N	428.460	2.826	30	40	IFEB	
N#C[C@H](C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc(=O)c2ccccc2[nH]1	3216698	ZBNAZKKOMXQDFR-GOSISDBHSA-N	436.493	2.588	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@@H](C)O[C@H](C)C2)SC1=S	9462500	WHFGTVPBHZZVAA-BJWGCBOCSA-N	444.582	2.566	30	40	IFEB	
C=CCOc1ccc(C(=O)N2CCC[C@@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)cc1	12232962	XXEYIAUGWGWYHO-UTKZUKDTSA-N	427.526	2.834	30	40	IFEB	
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(Cl)c1O	14139016	NKNPPZBOKKPLDK-FARCUNLSSA-N	437.901	2.971	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32508361	ODTFTXXYKQSGMC-SBONIWPVSA-N	444.578	2.843	30	40	IFEB	
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCN(C)CC2)cc1	39949074	LHXDJXXIDAXLTH-UHFFFAOYSA-N	433.490	2.898	30	40	IFEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)c1	2256616	NHXWXCXEMAUAQW-JAGRMCENSA-N	444.495	2.966	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1	3347351	KICNBTSKKZTXIB-UHFFFAOYSA-N	443.525	2.821	30	40	IFEB	
O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	9510447	SOZYLQCHDMVXCX-BSJFBBQISA-N	436.555	2.987	30	40	IFEB	
C=CCOc1c(CN2CCC[C@@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cccc1OC	19568247	SBFAQRNVKSJQEA-GOSISDBHSA-N	440.544	2.560	30	40	IFEB	
CN(CC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1)[C@H]1CCS(=O)(=O)C1	19585932	NGSAQOCUDKPJRQ-NRFANRHFSA-N	439.581	2.524	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1	32508225	NSZLPGPVBQJRRQ-VAYKLRKYSA-N	444.534	2.568	30	40	IFEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(C)n3C3CCCCC3)CC2)o1	32816671	VGADNNCHSSSYHP-UHFFFAOYSA-N	429.550	2.701	30	40	IFEB	
COCCCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccccc1	100895791	QKSHOVWCXNOZEK-UMWYYCSLSA-N	448.522	2.796	30	40	IFEB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)c1	226046674	ABMMLNCKFMWHDR-UHFFFAOYSA-N	443.525	2.809	30	40	IFEB	
CCOC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409364753	YQKSVOFVQQHDKM-UHFFFAOYSA-N	445.859	2.978	30	40	IFEB	
CN1NC(=O)C(=N/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C1=N/C(=O)C(F)(F)F	3767525	BYRWLPWTBGQHKE-FSQXMKBWSA-N	449.233	2.956	30	40	IFEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)C(C)C)ccc3C2=O)c1	12881572	FZBUJGGPFCURQG-BYHQVZLYSA-N	425.437	2.916	30	40	IFEB	biogenic
CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc(=O)oc2c1	16044018	MOXMCCGADKCQQQ-UHFFFAOYSA-N	437.521	2.734	30	40	IFEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1	20265383	HNIWKJWYIXIZOX-NRFANRHFSA-N	440.496	2.979	30	40	IFEB	
N#Cc1c(NC(=O)COC(=O)CCn2nc(-c3cccs3)oc2=O)sc2c1CCC2	21738613	HKSWMBUQIRCWSB-UHFFFAOYSA-N	444.494	2.559	30	40	IFEB	
COCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(C)(C)C#N)cc2)ccc1OC	23134110	LLGLFMSPWHWQBM-UHFFFAOYSA-N	431.514	2.673	30	40	IFEB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O	31633520	ICHJWCUIUXCCNQ-XMMPIXPASA-N	442.479	2.767	30	40	IFEB	
C=CCN(C)S(=O)(=O)c1ccc(NCC(=O)N2CCCc3cc(OC)ccc32)cc1	59801861	WUAXAQJCNIOIIA-UHFFFAOYSA-N	429.542	2.893	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102532999	MXRAFKORRYKOIO-HOGKFDNTSA-N	436.508	2.758	30	40	IFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)OC	409353275	ZYOLBRGOSJZXCI-GFCCVEGCSA-N	445.859	2.977	30	40	IFEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1	8016405	RFIVYKZVAUBHIB-JGZDWKDESA-N	448.500	2.562	30	40	IFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)C(C)C)ccc3C2=O)cc1	8790353	ONCLHHWNHMTIME-LYFUXTGPSA-N	425.437	2.916	30	40	IFEB	biogenic
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCCO)c4ncn3n2)cc1OC	9420344	YMLVAZVCYRVXIY-BHGWPJFGSA-N	438.488	2.646	30	40	IFEB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cccc(C#N)c1	11242082	LUKGGPMMNUKZSX-MRXNPFEDSA-N	441.509	2.529	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	19638179	ZTTUZRARXLILAA-GCKAQTDUSA-N	443.496	2.880	30	40	IFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)c1	25382122	YYWIJTLYDFINLW-FQEVSTJZSA-N	445.610	2.863	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	102711874	DBVXCUSQQOMQBN-SFEJASTKSA-N	428.579	2.959	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32508363	ODTFTXXYKQSGMC-LPDJZZSPSA-N	444.578	2.843	30	40	IFEB	
C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S1)c1ccc(F)cc1	36611057	CYBMQMXQPCIUHQ-PZLKWIMZSA-N	428.445	2.864	30	40	IFEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314174	OGCXPNVUUKUQHM-QNWGQDPCSA-N	434.514	2.502	30	40	IFEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OC	408728172	IQDOCRZHPZRIKU-USOSLKJPSA-N	431.286	2.997	30	40	IFEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1OCC	409199108	BCKCHWUSERBIQA-JJBLJPBOSA-N	446.525	2.982	30	40	IFEB	
Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)O)cc1	409360473	PSVOWVPQLLRDII-UHFFFAOYSA-N	432.436	2.855	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(C)=O)c2)cc1	9418764	XYZVBFUAHWOWBV-DQBSXFRDSA-N	444.534	2.813	30	40	IFEB	
C=CCN[C@@H](CC(=O)Nc1ccc(Nc2nc(C)c(C(=O)OCC)s2)cc1)C(=O)O	65090314	SDESFRLMUHHLJA-HNNXBMFYSA-N	432.502	2.929	30	40	IFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100975330	NKQFYLITNQGJAF-UFIXSJTLSA-N	435.502	2.863	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1	102737232	MXCKWFWLGSMXIV-LFVOPCPISA-N	446.500	2.650	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102877344	YFNPCRIJTXHIDO-WOOAAIBNSA-N	426.425	2.980	30	40	IFEB	
CCOCCCNC(=O)c1csc(Nc2cc(C)nc([C@H]3CCCN(CC#N)C3)n2)n1	585294482	RWWQSIQWFUOMDU-INIZCTEOSA-N	443.577	2.845	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1	8858601	GZQUMOLSNVURTA-OAQYLSRUSA-N	440.496	2.897	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	33936363	CNLXETIZSUIMJV-MJWYBRSISA-N	426.513	2.929	30	40	IFEB	
O=C(C[C@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1ccccc1OC(F)F	71288318	NMSJBSYAASVBTR-LOLZCCBGSA-N	435.818	2.748	30	40	IFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(F)c1	102718743	QYXJXJPYWLPRFV-YDJIHCHBSA-N	426.444	2.580	30	40	IFEB	
C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc2c(c1)OCCO2	102960491	UVMCJIICVUHTPM-NZSCJIQFSA-N	436.493	2.761	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	9446697	SKTLJGHNULCFRC-AEPNEWLMSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(OC)c1	13687516	CEFJNYQEEIKVCE-HXUWFJFHSA-N	425.485	2.629	30	40	IFEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(O)cc2)cc1OC	18199276	XNEKQCKLGDODAQ-SPLOXXLWSA-N	433.468	2.999	30	40	IFEB	
N#Cc1c(NC(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)sc2c1CCCC2	19853931	ZGZFWRGBZDOTKB-UHFFFAOYSA-N	440.510	2.903	30	40	IFEB	
C=CCN1CCN([C@H](c2ccc(OC)c(OC)c2)c2nnnn2Cc2cccs2)CC1	22929808	WZQFEAXSZAPXGB-OAQYLSRUSA-N	440.573	2.693	30	40	IFEB	
N#C[C@@H](c1ccccc1)N1CCN(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1	72308156	BOIJAGAEZWXOHV-DEOSSOPVSA-N	435.547	2.747	30	40	IFEB	
Cn1c(=O)c2c(nc3n(-c4cccc(C#N)c4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O	9210927	DXDZZULMNZHKKM-UHFFFAOYSA-N	430.855	2.868	30	40	IFEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)n1	9254073	IENPNDVKZMUTNI-HNNXBMFYSA-N	428.466	2.995	30	40	IFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)cc1	22296629	ZJIFDMVJNSCWET-HOTGVXAUSA-N	446.598	2.785	30	40	IFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24192931	VRTWTGYCHGDTDW-SANMLTNESA-N	445.519	2.903	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)c1	32507332	NVQILFMQKYHFOF-FZVFMAQTSA-N	432.542	2.974	30	40	IFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	102535052	DTKNDUUPJMDWEK-ASBZNUFUSA-N	449.467	2.534	30	40	IFEB	
CN(C)CCN1C[C@@H]2N(C(=O)c3cccc(C#N)c3)CC[C@]2(c2ccccc2)CCC1=O	306125825	DDBJHNRJKUUGSL-OZXSUGGESA-N	430.552	2.895	30	40	IFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(OC)c1	9348025	XQGJLNNURQXTPZ-UCPXIFCCSA-N	426.560	2.741	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1)c1ccc(F)cc1	12416276	NYKRNBCIGVYNIF-HXUWFJFHSA-N	425.460	2.521	30	40	IFEB	
COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	59860549	FIXHZJOAPUMNOS-FQEVSTJZSA-N	445.523	2.749	30	40	IFEB	
CCN(C/C(O)=N/c1cc(C)c(Cl)cc1OC)C/C(O)=N/[C@@H]1CCS(=O)(=O)C1	82062640	NNQKPVMXDIRMPV-CYBMUJFWSA-N	431.942	2.711	30	40	IFEB	
CCOC(=O)c1c(NC(=O)NC[C@@H](C)N(C)c2ccccc2)c(C#N)cn1CCOC	95942310	UMVZRLYPBSAROU-MRXNPFEDSA-N	427.505	2.829	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1F	102743394	JCIRFMWIUCSWNF-YDJIHCHBSA-N	428.460	2.826	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1	102744710	BEFPGQMFFAURMZ-YDJIHCHBSA-N	444.459	2.571	30	40	IFEB	
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccccc1OCC#N	409057895	LQMSPLMCBNPVKK-AQTBWJFISA-N	437.477	2.745	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nc(C)cs1	409330051	JYWRRDDWVICGSF-UHFFFAOYSA-N	428.543	2.890	30	40	IFEB	
O=C(NCCc1ccc(Cl)cc1)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1	9860327	MZESGTJKRSAGLZ-ROUUACIJSA-N	449.985	2.802	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	15890558	ZZFYXUMJVVZPPL-RIFXBLHOSA-N	438.571	2.886	30	40	IFEB	
COc1ccc2[nH]cc(CC/N=C(/c3ccccc3)C3C(=O)N(C)C(=O)N(C)C3=O)c2c1	16957039	UUICPAVFWZFZFM-DAFNUICNSA-N	432.480	2.875	30	40	IFEB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C#N)c(Cl)c3)CC2)c1	35503968	HLSCXTPOLCNYHB-UHFFFAOYSA-N	446.960	2.774	30	40	IFEB	
CC1(C)Cc2c(sc(NC(=O)CN3C(=O)[C@H]4CC=C(Cl)C[C@H]4C3=O)c2C#N)CO1	100574913	JQPIOQYTTALCMG-NWDGAFQWSA-N	433.917	2.927	30	40	IFEB	
O=C(N[C@@H](CSCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	100809113	WWPPRZVDVZUFKD-SFHVURJKSA-N	442.493	2.822	30	40	IFEB	
CCOc1ccc(N2C(=O)C[C@@H](S/C(N)=N\N=C\c3cccc([N+](=O)[O-])c3)C2=O)cc1	2065899	ZXEGNICJDAMIAX-ORWNMUSCSA-N	441.469	2.707	30	40	IFEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccnc1)c1ccc(Cl)cc1	9130728	WOQMVGKRRMNXGZ-WBVHZDCISA-N	432.885	2.500	30	40	IFEB	
C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1occc1C	13131637	JUHKLIMYSPYTPX-UHFFFAOYSA-N	427.442	2.989	30	40	IFEB	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	13552085	HTDNQZXZOGMBSZ-FQEVSTJZSA-N	440.496	2.852	30	40	IFEB	
CCc1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c(C#N)c2c1COC(C)(C)C2	13592833	NXHLQHXTLGTWHP-UHFFFAOYSA-N	440.573	2.584	30	40	IFEB	
COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)c1	14641538	ZOWLOYQIFQKGHR-FIKYGGOLSA-N	444.440	2.744	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	32504850	BEWFIYOCUZWTLU-FGRRUMEVSA-N	430.551	2.848	30	40	IFEB	
COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)cc1	96545066	HGYPTMYFKAPCEA-BIBRTQAFSA-N	441.465	2.792	30	40	IFEB	
CC[C@H](CO)NC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O	100157039	NNUHRQTWVHMURN-OAHLLOKOSA-N	426.513	2.636	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)c1	101300137	SRXUFPVRMLGELQ-ANUZPMASSA-N	443.594	2.905	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317582	ZAZHEUGFCJDCFA-YMYHBSLRSA-N	441.534	2.781	30	40	IFEB	
CN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	1105802	HPGVBDHHICAFBU-GYCJOSAFSA-N	436.439	2.714	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	13555850	XMYCMRRKFZRRRF-AEPNEWLMSA-N	430.551	2.535	30	40	IFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1OC	13723877	ALTZLRUIPBTYST-FQEVSTJZSA-N	428.460	2.983	30	40	IFEB	
C=CCn1cnn(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1=S	14246917	OQHAEJPJRHCRPD-UHFFFAOYSA-N	448.401	2.871	30	40	IFEB	
COc1cc(OC)cc(C(=O)N2CCC(/C(O)=N/c3nc(C(F)(F)F)n[nH]3)CC2)c1	40108691	OGCUIXPORFPGNW-UHFFFAOYSA-N	427.383	2.981	30	40	IFEB	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(O)cc2)C[C@@H](C)O1	59523015	LXXBZBFTJMLPCT-UCYOQAJXSA-N	434.474	2.544	30	40	IFEB	
Cc1cccc(C)c1NC(=O)CN(CCCN(C)C)S(=O)(=O)c1ccc(C#N)cc1	72311112	OZUFQPFNUOLHGH-UHFFFAOYSA-N	428.558	2.756	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	102542208	MBYHQFFFABPUDT-IBOXJLQUSA-N	430.486	2.651	30	40	IFEB	
CN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)Cc1ccccc1Cl	9282924	OCIPLLULWUPCCF-UHFFFAOYSA-N	434.949	2.881	30	40	IFEB	
C/C(=N\OCC(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1)c1ccc2c(c1)OCO2	12871947	MCUWZYAHJOZCBZ-MFKUBSTISA-N	441.415	2.785	30	40	IFEB	
CC[C@@H](C)NC(=O)C(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCCC3)CC1	13625324	JFAAOLJCKZVPRJ-QGZVFWFLSA-N	425.577	2.594	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CCN(C)C)c1	13688364	RRMRACSJERPNGK-OAQYLSRUSA-N	440.496	2.852	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	20028944	DWADMOHZQICJOL-OWOPXTPDSA-N	429.469	2.577	30	40	IFEB	
C=CCc1ccc(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1	20347388	GQWDQVHRPTVHKR-NRFANRHFSA-N	440.540	2.710	30	40	IFEB	
CN(C)C(=O)N1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2SCCC#N)CC1	65453181	DNXYTSQFNVWCES-UHFFFAOYSA-N	443.495	2.949	30	40	IFEB	
CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)CC1	216870270	ODFGTFMDQCGTKR-UHFFFAOYSA-N	432.933	2.594	30	40	IFEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCCNC(=O)c3ccncc3)c(=O)oc2c1	8764522	XPTVVJLUWHIMMW-UHFFFAOYSA-N	449.507	2.930	30	40	IFEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1	9186506	KBZYWILYYCODEP-IBGZPJMESA-N	428.510	2.667	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	13555450	QFKZLOCDASUUKS-ODKNCQNMSA-N	444.534	2.650	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	20229839	BRXAOGZLIXAVDQ-LJQANCHMSA-N	425.441	2.743	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	21486967	DYTVHYDVCRVVBK-IBGZPJMESA-N	425.441	2.743	30	40	IFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)cc(OC)c1OC	102707164	ZVPUVFMYNMDRPY-SELCWUDQSA-N	447.871	2.780	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccccc1F)S(C)(=O)=O	220594496	AYEDGMHJHAUCTO-GOSISDBHSA-N	433.505	2.925	30	40	IFEB	
C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)O)cc2Br)C1=O	409049989	ZEWQUUQBKDIABZ-VGOFMYFVSA-N	440.271	2.981	30	40	IFEB	
COc1cc(CN(C)C(=O)COC(=O)COc2ccccc2C#N)ccc1OC(F)F	14161670	PYHUULKAUAVYGV-UHFFFAOYSA-N	434.395	2.749	30	40	IFEB	
C=CCN1C[C@H](C(=O)NC2CCN(c3ncc(-c4ccncc4)c(C(C)C)n3)CC2)CC1=O	19451573	HNOSYGFUQNVRFA-LJQANCHMSA-N	448.571	2.782	30	40	IFEB	
C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)N1CCOCC1	72190874	UFGJYKNNGOLFDU-UHFFFAOYSA-N	449.964	2.558	30	40	IFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1c(F)cccc1Cl)n2Cc1ccccc1F	96306678	MWEHRORUULSHOF-PGGKNCGUSA-N	444.829	2.849	30	40	IFEB	
NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2)cc1	100428049	PYRCWFPWOTZTKM-NHFXJNLRSA-N	434.473	2.960	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c1C	102861791	YHZPTZNEVRUFTN-ZMESVYRVSA-N	443.475	2.541	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@@H]2C[C@H]3CC[C@H]2C3)cc1	245229126	OASJGAIEBFYNFZ-WWRGRQINSA-N	434.583	2.523	30	40	IFEB	
COc1ccc(C(=O)Oc2c(Br)cc(/C=N/NC(N)=S)cc2OC)cc1	408890205	PQJJVWHYAFGMBB-AWQFTUOYSA-N	438.303	2.853	30	40	IFEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)OC(C)C	409408580	YOLHQXZSTDAIHE-BIPCEHGGSA-N	446.887	2.820	30	40	IFEB	
O=C1C(=Cc2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)C(=O)c2ccccc21	6474964	MDVKQZZDSZDBQN-UHFFFAOYSA-N	449.463	2.731	30	40	IFEB	
C#Cc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)c1	13012421	JZOZEQXMTWOZDR-NRFANRHFSA-N	428.510	2.771	30	40	IFEB	
CC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C#N)C(N)=O)c3n2)cc1	13644930	UPKNWSPLHIRGFT-OAHLLOKOSA-N	430.390	2.646	30	40	IFEB	
COc1ccc(CC/N=C(/S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1	16314858	UBYLEKSHKZQGFV-UHFFFAOYSA-N	437.562	2.669	30	40	IFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cnn1-c1ccccc1	102509392	ARLHWEYQWKKUDK-MOBKVPTQSA-N	445.523	2.949	30	40	IFEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccccc2Cl)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102867623	LQSVFXSMMXDBNT-GHNGSUTGSA-N	446.843	2.679	30	40	IFEB	
N#Cc1ccccc1NC(=O)C(=O)[C@@H](C(=O)c1ccncc1)[C@@H]1OC(=O)c2ccccc21	103011107	UOYBNSKBGIXVEJ-DENIHFKCSA-N	425.400	2.872	30	40	IFEB	
N#CCOc1ccccc1/C=N/NS(=O)(=O)c1ccc(I)cc1	408806163	ACDRIILQAYEEIS-WOJGMQOQSA-N	441.250	2.506	30	40	IFEB	
N#Cc1ccccc1N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O	409288044	CCHVDFAWBCRJNE-SFTDATJTSA-N	440.411	2.883	30	40	IFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4OC)c(C)c(C)n23)n(C)c1=O	9297142	MGMAEWURPKMQAW-UHFFFAOYSA-N	427.892	2.994	30	40	IFEB	
N#CCN1CCC(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1	79096174	BBFKKTUAKHBVPJ-UHFFFAOYSA-N	435.550	2.807	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(OC)cc2)cc1	9425112	MQAVCQDTIRFNQG-NRFANRHFSA-N	441.480	2.681	30	40	IFEB	
C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1sc3c(c1C#N)CCCCC3)CS2	9441270	IMLWFQCPYNPDJB-XOBRGWDASA-N	433.555	2.824	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc1	9779350	MMYCGJFOCSELKW-UHFFFAOYSA-N	441.509	2.759	30	40	IFEB	
CNC(=O)C[C@H]1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=O	9846445	HMTSHEWYYIQAFB-GLEDVZQVSA-N	427.482	2.692	30	40	IFEB	
O=C(NCc1ccccc1Cl)c1cccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1	9860307	UKLDOBYWYSUMER-IAGOWNOFSA-N	435.958	2.760	30	40	IFEB	
N#CCCN(C(=O)CSc1nnc(COc2ccccc2F)n1N)c1ccc(F)cc1	15278704	KQUPQGNEDLURIN-UHFFFAOYSA-N	444.467	2.888	30	40	IFEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3nc(COc4ccc(F)cc4)no3)cc2C1=O	23372870	FNKIZLLPXATVTG-UHFFFAOYSA-N	437.383	2.927	30	40	IFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC	32504214	JJSSJXMANICRDT-RHRUAYILSA-N	426.560	2.741	30	40	IFEB	
C[C@]12CCC[C@@]3(C)O[C@@]13C[C@@H]1[C@@H](CN3CCN(C(=O)c4ccco4)CC3)C(=O)O[C@@H]1C2	49662140	OHCYJPQXQTWFHA-SXFWVLNKSA-N	428.529	2.707	30	40	IFEB	biogenic
C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(C(=O)OC)ccc21	100875153	TUKYYXUVCHNDFW-VHXPQNKSSA-N	447.472	2.517	30	40	IFEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)C31CC1	8721808	NTXWQPVPXPLLPV-XPZFUYTCSA-N	432.230	2.594	30	40	IFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)cc1	9348956	VTOMGUYEXUYXAU-QDUHJBTASA-N	446.528	2.973	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	21486966	DYTVHYDVCRVVBK-LJQANCHMSA-N	425.441	2.743	30	40	IFEB	
C=C(C)CN(CC)C(=O)COC(=O)c1cccn2c(I)cnc12	79064891	SSDWKKZJZZPKCW-UHFFFAOYSA-N	427.242	2.520	30	40	IFEB	
COc1cccc(CN2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	102590238	SBLVDECGMACIPU-YTCPRFGJSA-N	430.551	2.535	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@H]2c2ccc(OC)cc2OC)cc1	8934876	GRVSJZFABOQOFB-FQEVSTJZSA-N	441.436	2.765	30	40	IFEB	
CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(C#N)cc2F)c1	9906198	QKHSAJFFBDPXAB-UHFFFAOYSA-N	438.459	2.795	30	40	IFEB	
C=CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	14162198	HFQKHBXYRLUFIK-LFYBBSHMSA-N	430.501	2.937	30	40	IFEB	
COc1cc(OC)c(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1Br	100230539	DLNHTZDDFLKBTB-GABGBXPUSA-N	431.286	2.853	30	40	IFEB	
C=CCNC(=O)[C@H](C)OC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O	12633485	PAYGSANFYTXHPV-LBPRGKRZSA-N	439.921	2.669	30	40	IFEB	
CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2cc(C3CC3)nc(SC)c2C#N)CC1	32850661	CBKITDIRNDHUNS-CYBMUJFWSA-N	445.541	2.900	30	40	IFEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315307	UZQYWUMCLOYHFA-YMYHBSLRSA-N	432.542	2.708	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	102611452	TZDPRWVTSHKPBH-IVLCKQPMSA-N	438.571	2.886	30	40	IFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1Cl)n2Cc1ccc(F)cc1	9088927	KOTWREVMIOFZIK-AUEPDCJTSA-N	426.839	2.710	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	9463192	BOJHZSKJUJEDJJ-SFHVURJKSA-N	446.843	2.835	30	40	IFEB	
C[C@@H]1Sc2ccc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc2NC1=O	14182697	WQQUMQSDCHVXIZ-LBPRGKRZSA-N	444.538	2.842	30	40	IFEB	
C#CCOc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409364352	XLHSVRLLFJIEIJ-UHFFFAOYSA-N	428.242	2.767	30	40	IFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CSc1nnc(-c2ccco2)o1	3408452	LYKPWYAWBYPARN-UHFFFAOYSA-N	434.455	2.857	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1)c1ccc(Cl)cc1	20227532	WCPYYARCZZDZAC-LJQANCHMSA-N	427.888	2.646	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	85539583	QFKZLOCDASUUKS-AQJJMAKXSA-N	444.534	2.650	30	40	IFEB	
C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)NCCc4c[nH]cn4)c3)c(=O)c2c1	20724284	VSGHMOUJUZUGAY-UHFFFAOYSA-N	429.480	2.955	30	40	IFEB	
CCOC(=O)Cn1ncc([C@H](C#N)c2nc3ccccc3n2CC)c(Br)c1=O	26511214	SHDKCBDGBXRUIX-LBPRGKRZSA-N	444.289	2.594	30	40	IFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1c(F)cccc1Cl)n2Cc1ccc(F)cc1	35125354	UOJJZDZSHBNBIK-PGGKNCGUSA-N	444.829	2.849	30	40	IFEB	
CCc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccc(Cl)cc1	40395924	RWQPSJYSDSGXLR-CQSZACIVSA-N	429.889	2.878	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2OC)cc1	101306808	ZYNJOSQETDSJRM-CAYDIFKVSA-N	446.550	2.548	30	40	IFEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1	218162169	WIRKZMYCOSNRFC-DXIQSLLYSA-N	445.493	2.817	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(SC)c1)S(C)(=O)=O	220066129	LECMTGWUPYJJAJ-UHFFFAOYSA-N	433.555	2.729	30	40	IFEB	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(N)=O)c1	3430755	LRJPEDKBZBDKRO-UHFFFAOYSA-N	442.415	2.729	30	40	IFEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(=O)oc2c1	12893215	XLIZXJDKOQDPIQ-MRXNPFEDSA-N	433.526	2.634	30	40	IFEB	biogenic
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101299871	AVBSOGSGJRMHHK-YTCPRFGJSA-N	429.567	2.597	30	40	IFEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)s1	223852905	JNGBQEDVKSJTIW-UHFFFAOYSA-N	440.572	2.862	30	40	IFEB	
COc1ccc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)cc1OC	9271548	VSYKHXMZQHWIBU-LCPUNJGISA-N	425.437	2.990	30	40	IFEB	
COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\CCc3ccccc3)NC2=O)cc1OC	9509770	KPCKNAMUXGDGQT-FQEVSTJZSA-N	441.553	2.583	30	40	IFEB	
COc1ccc(CNC(=O)C[C@H]2N=C3c4ccccc4N=C(SCC#N)N3C2=O)cc1	20643270	NZDYLDHXZJPLNZ-GOSISDBHSA-N	433.493	2.617	30	40	IFEB	
CCN(C[C@H](C)C#N)C(=O)CN1CCN([C@H](C#N)c2ccc(Br)cc2)CC1	95454672	GHTMAPMTXJSKCO-VQIMIIECSA-N	432.366	2.640	30	40	IFEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1/C=N/Cc1ccccc1	408527989	AOVAFNKPPJLOIK-BBJIBYMTSA-N	447.232	2.761	30	40	IFEB	
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)O)cc3)S2)cc1[N+](=O)[O-]	408989018	JIDSIWXWUTUWSR-PXNMLYILSA-N	429.410	2.958	30	40	IFEB	
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC(C(N)=O)CC2)cc1	2194701	WJZTXDXARJIROC-HXUWFJFHSA-N	449.536	2.679	30	40	IFEB	
C=CCc1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(OC)c1OC	17847144	AOUULXABOXVRKN-UHFFFAOYSA-N	444.553	2.720	30	40	IFEB	
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	229771696	JCJPVNDLAAXNEX-FAHJTYSBSA-N	426.421	2.513	30	40	IFEB	biogenic,in-vitro
C(#CCN1CCN(c2ccccn2)CC1)COC1CCN(c2nc3cnccc3s2)CC1	1889229451	PXPQGWJCPYSHAE-UHFFFAOYSA-N	448.596	2.897	30	40	IFEB	
Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	9403507	XEDIYADUEZCOAA-UFFVCSGVSA-N	448.892	2.895	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(C)=O)c2)cc1	9418767	XYZVBFUAHWOWBV-DBWZVEGISA-N	444.534	2.813	30	40	IFEB	
CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc2c(c1)OCO2	9850612	UMKYCUOAYXBDLT-BLRPHQBRSA-N	427.438	2.704	30	40	IFEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN([C@H]3CCS(=O)(=O)C3)CO4)C2=O)cc1	12442590	ZVWFYOKEQGEBOU-ANQVYJHKSA-N	427.478	2.650	30	40	IFEB	
COc1ccc(C(=O)n2c(=N)c(C#N)c3cc(-c4ccc(OC)cc4)c(C#N)c(N)n32)cc1	16217429	KGFYEIZHIOZAMO-UHFFFAOYSA-N	438.447	2.919	30	40	IFEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1	43753768	PZWJJSKOXSLOOY-FKPGQJDZSA-N	435.498	2.653	30	40	IFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(OC(C)C)cc1	13732320	DLHOXEZHCFAAEH-HXUWFJFHSA-N	426.517	2.954	30	40	IFEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(O)c2)cc1OC	18198948	RROBNKWMBHUTSR-SPLOXXLWSA-N	433.468	2.999	30	40	IFEB	
Cc1cc(C)c2nc(NCCCNC(=S)NCCCN3CCOCC3)c(C#N)cc2c1	20151314	BPDQEFLTWAUZOA-UHFFFAOYSA-N	440.617	2.712	30	40	IFEB	
CCN(CC)[C@@H](CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccccc1	24840133	YRLLBSOYIYGIRR-NRFANRHFSA-N	428.558	2.691	30	40	IFEB	
COC(=O)C(C(=O)CSc1nnc(N(C(C)=O)C2CC2)s1)=C1Nc2ccccc2N1	25771659	DCSOMQRVDOMNID-UHFFFAOYSA-N	445.526	2.637	30	40	IFEB	
O=[N+]([O-])c1ccc(N/N=C2/CCCc3ccccc32)c(S(=O)(=O)N2CCOCC2)c1	102402494	AIFDAJWLQIJTMC-UZYVYHOESA-N	430.486	2.768	30	40	IFEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1	102884413	WECVGJBDRCMEMY-MRJHHRETSA-N	439.464	2.925	30	40	IFEB	
C=CCN(Cc1ccc(C(=O)N2CCN(CC)CC2)cc1)S(=O)(=O)c1ccccc1	224472737	KBTMATUSSNSNCH-UHFFFAOYSA-N	427.570	2.841	30	40	IFEB	
COC(=O)CN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)SC1=S	409203241	WDKVDXMMSMYMLV-GHXNOFRVSA-N	427.301	2.726	30	40	IFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccc(C)c1	3400665	XENQFXZNZKJMQR-UHFFFAOYSA-N	443.554	2.818	30	40	IFEB	
O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	9510446	SOZYLQCHDMVXCX-RIFXBLHOSA-N	436.555	2.987	30	40	IFEB	
C=CCOc1ccccc1CN(C(=O)CSc1nnnn1C)c1ccc2c(c1)OCO2	12985046	RVQQOWSQELLXMN-UHFFFAOYSA-N	439.497	2.829	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	13554437	DBVXCUSQQOMQBN-JGNZBCPXSA-N	428.579	2.959	30	40	IFEB	
CCc1nc(N2CCN(C/C(O)=N/C[C@@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2	13609031	WSBRAURDDPVEFC-KRWDZBQOSA-N	441.576	2.624	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15894389	LMKWQTYCBJLRIX-VMDIXPSDSA-N	444.578	2.925	30	40	IFEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1C	20309858	FHJCDWRAXVFYBO-JOCHJYFZSA-N	436.508	2.920	30	40	IFEB	
Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1	27460960	OCMMNCFHXALTDD-HVXMNXMMSA-N	441.512	2.620	30	40	IFEB	
CCOC(=O)c1nnn(/N=C\c2ccc(F)cc2)c1OCC(=O)c1ccc(OC)cc1	33338115	NYHFVMDKRFKQAV-FMCGGJTJSA-N	426.404	2.746	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1	102750302	QUUUPNLAWLZHHW-YDJIHCHBSA-N	436.443	2.938	30	40	IFEB	
COc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1OC	8427428	RGTAQDPGSHPRKC-PCLIKHOPSA-N	449.515	2.784	30	40	IFEB	
Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)Nc3sccc3C#N)CC2)cc1	12595096	YXMWUHFGWFEMRU-MRXNPFEDSA-N	432.571	2.652	30	40	IFEB	
COc1cc(OC)cc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1	13592522	LMEHRGKQSMYIHO-HFJCDAHVSA-N	432.523	2.619	30	40	IFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cc(OC)ccc1OC)C1=C(CC(C)(C)CC1=O)N2	44973987	DELAUKJCCYVECW-KRWDZBQOSA-N	425.485	2.774	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2)cc1	101305507	VOWLSUKVCZQKBA-NJOYMBDGSA-N	430.551	2.848	30	40	IFEB	
CCCCOc1cccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	105358686	KRTPJMAFLUUXJI-POYDUOAFSA-N	438.571	2.646	30	40	IFEB	
NC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409408605	YSXRVHAOLCSCTI-UHFFFAOYSA-N	443.419	2.718	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	3631437	DWADMOHZQICJOL-XTDINYQCSA-N	429.469	2.577	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1	13730351	UTVDAURYNFCNTC-OAQYLSRUSA-N	449.511	2.911	30	40	IFEB	
Cc1c(/N=C(N)/N=C(/N)Nc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C	18153339	OIXVRTRFPHZUEZ-UHFFFAOYSA-N	442.321	2.620	30	40	IFEB	
COCCCn1/c(=N\C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102477251	IBMZLBSRJHLLIK-HFTWOUSFSA-N	445.454	2.746	30	40	IFEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OCC	409139395	AOUGTTWUSJGWDH-MDWZMJQESA-N	440.271	2.981	30	40	IFEB	
Cc1ccc(NC(=O)/C=N/OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1	9128202	AHQMOZUKOBSOHU-FBRGJASNSA-N	428.514	2.860	30	40	IFEB	
CC1CCN(c2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)n2C[C@H]2CCCO2)CC1	11748802	OWXDGSDVVWKASR-UTKZUKDTSA-N	432.594	2.594	30	40	IFEB	
CC(C)c1ccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCOCC4)c(C#N)c32)cc1	25228619	YIULIAWUOIKTPD-UHFFFAOYSA-N	443.511	2.847	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1	101314117	XNIUUHWTDJCDGW-SJYAKKJOSA-N	448.541	2.674	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccc(F)cc1	102600185	UYQBRZKVAVGRDQ-JBCNATCCSA-N	440.471	2.675	30	40	IFEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nn(C)c2C)C(=O)C(=O)N1CCCn1ccnc1	102740354	RXRROVJSNDNJMC-JBCNATCCSA-N	449.511	2.754	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)[C@@H]1CCCO1	9450846	WNIARNRLBVSFSA-NNYKHSJKSA-N	435.354	2.774	30	40	IFEB	
Cc1cc(C)n2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)nc2n1	13128251	BCRSMXLLCQNEKU-INIZCTEOSA-N	439.545	2.941	30	40	IFEB	
O=[N+]([O-])c1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1	33740906	BBVUTKCDVMMZOI-LPYMAVHISA-N	438.423	2.945	30	40	IFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(C(C)C)c(C(=O)OCC)s2)cc1	89984822	YOKNIJKAVQONCD-UHFFFAOYSA-N	435.527	2.607	30	40	IFEB	
C#CCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21	100875754	FDBRTVSJMAKWPH-XDOYNYLZSA-N	429.523	2.512	30	40	IFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101309916	DDEYLNXZTKOVSD-IPCNLGOESA-N	430.551	2.984	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)c(C)c1	102433047	IOIOGHYDSBNBKB-MRJHHRETSA-N	440.496	2.701	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c1C	102750862	RFSNTXQDBVBNSE-BDBAMQCISA-N	445.541	2.853	30	40	IFEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1	9985322	HKUCSKVQIXUBAM-NRFANRHFSA-N	429.498	2.699	30	40	IFEB	
CN(C)c1ccc(C(F)(F)F)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	12546153	CDQJVLOIVZNCEY-UHFFFAOYSA-N	440.447	2.902	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	101307138	VVHHSVSKVALIOY-JETITXFFSA-N	446.550	2.548	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1	9448666	VKHGOEVXKRBPPJ-RIFXBLHOSA-N	436.555	2.640	30	40	IFEB	
COc1ccc(Nc2n[nH]c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C#N)cc1	9480715	NBFRNCSPQBDPFR-UHFFFAOYSA-N	440.485	2.536	30	40	IFEB	
O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O	408975124	HVPDPGRNORCOFE-RGVLZGJSSA-N	432.872	2.785	30	40	IFEB	
N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	3342866	CJMMIZANNZMLGC-UHFFFAOYSA-N	435.505	2.623	30	40	IFEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C#N)cc3)cc2)n1	5941680	OBDMLFZFPUMYAA-UHFFFAOYSA-N	437.481	2.783	30	40	IFEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	9271385	WIASMTXECIWFKV-KRWDZBQOSA-N	443.525	2.686	30	40	IFEB	
CCOC(=O)c1ccc2c(c1)[n+](CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)c(C)n2CC	9441121	FRRXQIYTGLYBIG-UHFFFAOYSA-O	441.464	2.989	30	40	IFEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1	9882304	GLSAYMNKDLMNRU-UHFFFAOYSA-N	444.831	2.812	30	40	IFEB	
COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\Cc3ccccc3OC)NC2=O)cc1	13138698	XGOIATBADRKSQW-IBGZPJMESA-N	427.526	2.540	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)[C@@H](C)Oc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	13554371	JOUVMXMFQXLNKZ-OZUGXWKWSA-N	446.550	2.764	30	40	IFEB	
CCOc1ccc(NC(=O)/C(=N\NC(C)(C)C)[C@H]2C(=O)Nc3ccccc3[S@@]2=O)cc1	17216103	ORMFPHAIBARLKU-NUQFDRMSSA-N	442.541	2.896	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	102712779	KBDOTTHLMPNWRQ-NSUIDEHESA-N	444.578	2.577	30	40	IFEB	
CC/N=C1\S/C(=C/[C@H]2C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)C(=O)N1CC	408854332	COGJUYXUXIWSMS-XVXGUSMJSA-N	430.555	2.522	30	40	IFEB	
C#CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1OC	409353465	LMBFZNKMRULXCP-UHFFFAOYSA-N	428.242	2.767	30	40	IFEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1	16806302	REQMCDIDGJIOJV-NRFANRHFSA-N	440.496	2.979	30	40	IFEB	
C=CCN1C(=O)[C@@]2(N[C@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)c2ccccc21	36038188	NCNIDYUNYSXZSI-ZQDYSYBYSA-N	427.570	2.541	30	40	IFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	101312778	PTGFAGSNFNYCJZ-QNFDFVDRSA-N	426.560	2.741	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCN(C)C)c1	102735020	MHHKQPLBCIJZJJ-NHFXJNLRSA-N	428.460	2.826	30	40	IFEB	
COc1ccc(C2=NN/C(=N\c3cc(S(=O)(=O)N(C)C)ccc3C)SC2)c(OC)c1	9492161	BUBNWPQQSXLHOK-UHFFFAOYSA-N	448.570	2.991	30	40	IFEB	
COc1ccccc1CN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	13554975	KEGFKXAFCACSJZ-YTDHOBHZSA-N	448.541	2.674	30	40	IFEB	
C=CCn1c(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1	14125653	CCWDJEPZEFRKQO-QGZVFWFLSA-N	438.619	2.782	30	40	IFEB	
C/C(=N\OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1cnn(C)c1	96134156	AUQULNOOKBVXMC-LFVJCYFKSA-N	441.513	2.625	30	40	IFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)s1	8827045	MMNKUGOGZGDTQV-SFHVURJKSA-N	427.526	2.670	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(C)=O)c2)cc1	9418765	XYZVBFUAHWOWBV-ZPTLURPKSA-N	444.534	2.813	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccncc1	102488069	RSQKGQQVBWQHOW-NHFXJNLRSA-N	441.915	2.879	30	40	IFEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)s1	224235448	IHURRJVCNYQKPS-UHFFFAOYSA-N	440.572	2.862	30	40	IFEB	
COC(=O)CN1C(=O)N/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O	408549213	QWEUPAOAJIBHQB-RGVLZGJSSA-N	428.448	2.935	30	40	IFEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12	2263905	DFSKEUWXHOBICD-MZJWZYIUSA-N	431.500	2.989	30	40	IFEB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1ccc(C#N)cc1)n2CC(C)C	9520561	SUDQAPTZUHKPKC-UHFFFAOYSA-N	436.516	2.785	30	40	IFEB	
N#CC1(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CCCCC1	9545018	CRAVRWXTTFOMNB-NRFANRHFSA-N	433.508	2.914	30	40	IFEB	
O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12599185	QAKROCAGTPZDEX-UHFFFAOYSA-N	448.932	2.569	30	40	IFEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc12)N1CCOCC1	23107622	PMZHAIQQKJNCTJ-QHCPKHFHSA-N	428.492	2.840	30	40	IFEB	
C=CCc1cc(OC)c(O[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H](O)CO)c(OC)c1	77257279	ITSQKXXMLOEVGE-HRAATJIYSA-N	434.485	2.931	30	40	IFEB	biogenic,in-vitro
CCc1cccc(CC)c1N1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101317007	LEWICOHIROBBTQ-IWUFKXHHSA-N	438.571	2.668	30	40	IFEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102895608	KKVIRWWAXCRAKP-SELCWUDQSA-N	446.843	2.679	30	40	IFEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@H](C)COC)CC1	4326822	MXMPJJPDNWXFMD-NVXWUHKLSA-N	440.500	2.595	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9274436	FWGVVEPHQDENLZ-YDJIHCHBSA-N	442.537	2.901	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)[C@@H]1CCCO1	9510817	FRNHSCMVRMEJEB-NNYKHSJKSA-N	435.354	2.774	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	9579622	VVHHSVSKVALIOY-KJODZNIWSA-N	446.550	2.548	30	40	IFEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)cc1	12558753	DFDPVYKELQFTBL-ZMOGYAJESA-N	432.484	2.625	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	13567985	RVMZVLGNRJHSPE-UOXRKKOCSA-N	443.496	2.967	30	40	IFEB	
Cc1ccc(-n2c(=O)/c(=C/c3ccc(Cl)cc3)s/c2=C(/C#N)C(=O)N2CCCC2)cc1	96400390	KRBFLOUBDMLPPH-MTOSODPESA-N	449.963	2.986	30	40	IFEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	118917833	HTJFRKHNCHTUNL-XWRGVIDISA-N	438.948	2.714	30	40	IFEB	
CCN(CC)c1ccc(/C=N\NC(N)=S)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1	409063943	OBUQUFRZQYQZHJ-UUYOSTAYSA-N	444.517	2.626	30	40	IFEB	
CNS(=O)(=O)Nc1ccc(NC(=O)c2cccc(CNc3ncccc3C#N)c2)cc1	1556402441	QJPSFEWQKSTJIW-UHFFFAOYSA-N	436.497	2.694	30	40	IFEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc(OC)c1OC	12619755	KJRJRESHWJKUOC-QPJJXVBHSA-N	441.396	2.687	30	40	IFEB	
CCOC(=O)N1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CC1	19530607	BHQRRSAEMKLUIV-UHFFFAOYSA-N	429.480	2.581	30	40	IFEB	
CCC[C@H](O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	21999631	AHBITDWKGYOVSC-USZLRQLASA-N	432.557	2.556	30	40	IFEB	
COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)cc(I)c1O	2773037	BCGGCCOBYXVQEA-DJKKODMXSA-N	435.221	2.906	30	40	IFEB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(C#N)c(Cl)c1	9127445	JYXHREJYZUGMEE-UHFFFAOYSA-N	441.919	2.557	30	40	IFEB	
N#CCCN(C(=O)CSc1nnc(COc2ccccc2F)n1N)c1ccccc1	9254602	SXYQRIXDEYHFSH-UHFFFAOYSA-N	426.477	2.749	30	40	IFEB	
C=CCc1cc(OCC)ccc1OS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1	12982461	APQMCRBDFFGNBT-UHFFFAOYSA-N	425.528	2.832	30	40	IFEB	
CC(C)(O)C#Cc1ccc(CN2C[C@@H](c3cccc(F)c3)[C@@]3(COCCC(=O)N3)C2)cc1	19080863	ZSRQBJNTODTFTR-OZXSUGGESA-N	436.527	2.823	30	40	IFEB	
C=CCN1CCN(c2ncc(-c3cc(C)no3)c(-c3ccc(N4CCOCC4)nc3)n2)CC1	19123990	MVMFDSFQMOGINH-UHFFFAOYSA-N	447.543	2.647	30	40	IFEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3ncnc4sc(C)c(C)c34)CC2)o1	31917184	WCUNKVAIRFYPLG-UHFFFAOYSA-N	428.543	2.917	30	40	IFEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32635010	HILIUMWXMCJCOW-BHQQRDBZSA-N	435.340	2.846	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c1C	102534854	QGQBKGRIEVFENZ-WENBPLFZSA-N	443.500	2.775	30	40	IFEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102735460	BGFQGEMVBXJTLQ-NHFXJNLRSA-N	440.496	2.696	30	40	IFEB	
Cc1ccc(Cn2c(N)c(S(=O)(=O)c3ccccc3)c3nc(C#N)c(C#N)nc32)cc1	1320771	YKXJQTWLRKHRSM-UHFFFAOYSA-N	428.477	2.946	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OC)c(OC)c2)cc1	9370756	CZOYDRVCRMANMK-FQEVSTJZSA-N	427.453	2.673	30	40	IFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1	102369187	MJSJPYRTPCCCCJ-JBCNATCCSA-N	440.496	2.821	30	40	IFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(OC)c2)[C@H]1c1ccccn1	102713087	DMSUAMDLGJWTBB-JBCNATCCSA-N	439.512	2.862	30	40	IFEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)cc1OC	409207861	BNQPSXOTPRMRBH-WQRHYEAKSA-N	426.450	2.653	30	40	IFEB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(C)=O)=C(C)N=3)cc1	1505839887	PEUTWUOGFWQIGV-VLOXRPPESA-N	434.517	2.841	30	40	IFEB	
NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F	9127139	SXNCPTCECCBNTM-FNORWQNLSA-N	441.387	2.700	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	13082604	RMTIAZBHHSEAFY-XTDINYQCSA-N	429.469	2.577	30	40	IFEB	
CC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(OC)cc3)c2)NC1=O	13306112	ZCALDGOXAAWHQC-RONKMWSCSA-N	433.511	2.794	30	40	IFEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)o1	19938420	AUKFHJUWASORBO-FQEVSTJZSA-N	426.469	2.889	30	40	IFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(N2CCCC2=O)c1	35361554	JBYBURPMIYBMKX-UHFFFAOYSA-N	426.498	2.536	30	40	IFEB	
N#Cc1cccnc1N1CCC(CNS(=O)(=O)c2ccccc2Br)CC1	70922570	DFICYYRVBYQMII-UHFFFAOYSA-N	435.347	2.911	30	40	IFEB	
C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1/C=N/NC(=N)N[N+](=O)[O-]	408975504	LDNUNWVUXILLBK-RJSXDPMQSA-N	446.512	2.992	30	40	IFEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc(OC)c1O	409193397	JVBCYEYMFPRIKY-MHWRWJLKSA-N	438.461	2.659	30	40	IFEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)ccc1OCC#N	409215526	AODUJYHKVQCEEX-YVLHZVERSA-N	427.438	2.543	30	40	IFEB	
Cc1nc(Nc2nc(C(=O)NCCOC(C)C)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294823	VGCLHCJBWKHUEZ-MRXNPFEDSA-N	443.577	2.843	30	40	IFEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1	2345825	YMAKJOSGQZUPOZ-DHRITJCHSA-N	428.452	2.832	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317580	ZAZHEUGFCJDCFA-RRQHQGNBSA-N	441.534	2.781	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(OC)cc3)nnc12	3599524	KCGQGYSBOXIKBI-UHFFFAOYSA-N	435.509	2.647	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	9446690	SKTLJGHNULCFRC-GSMFSZRYSA-N	446.550	2.548	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)s3)CC2)cc1	10452248	IPJCCLHSQVHVDR-UHFFFAOYSA-N	440.344	2.529	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1	19973873	VNAOUJKPCMBCBO-NRFANRHFSA-N	440.496	2.852	30	40	IFEB	
O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)occ1OC/C(O)=N/C[C@@H]1CCCO1	56949837	ZAOASJGWJGIVOJ-IBGZPJMESA-N	445.491	2.615	30	40	IFEB	
C#CCN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)Cc1ccc(C)cc1	57991455	ZGIMQPNNIMSWNJ-UHFFFAOYSA-N	438.553	2.540	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c1	102501210	HOOVTMMSAFSJOT-MOBKVPTQSA-N	436.508	2.839	30	40	IFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1	102746519	DGYAUFYVYZQPSH-NHFXJNLRSA-N	437.475	2.885	30	40	IFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	102885596	XNWWNUQYDSZYPQ-NHFXJNLRSA-N	425.437	2.622	30	40	IFEB	
O=C(Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1	409408601	KBQBVOQYMPBROG-HZVDNRATSA-N	431.404	2.955	30	40	IFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F	9313059	PYJCXFQPJLPZAN-YDJIHCHBSA-N	426.444	2.580	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9448880	PLTFCIXETYPZOG-CMQBPOAVSA-N	434.564	2.795	30	40	IFEB	
CCCOc1ccc(/C=N/c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c(O)c1	9545443	ZTFDVTWWGVOGAN-PXLXIMEGSA-N	434.514	2.961	30	40	IFEB	
Cc1nnc(SCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n1Cc1ccccc1	14201773	ABNSPQSWFPHZLK-UHFFFAOYSA-N	446.580	2.943	30	40	IFEB	
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O	19015388	YERXZVBVIKHNOK-PKTZIBPZSA-N	431.536	2.648	30	40	IFEB	
Cc1ccc(N2CCN(CC3CC3)C3(CCN(C(=O)c4cccc(C#N)c4)CC3)C2=O)cn1	96230388	PZTDTTOYYONZEJ-UHFFFAOYSA-N	443.551	2.995	30	40	IFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309343	UEWBWULYZSJARA-NJOYMBDGSA-N	430.551	2.984	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c(OC)c1	102745276	SFYLHMDHHBMCRV-YDJIHCHBSA-N	428.460	2.826	30	40	IFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cnn1-c1ccccc1	102879422	XYSNMVDDCBZGBE-MOBKVPTQSA-N	445.523	2.949	30	40	IFEB	
COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OS(=O)(=O)c1ccccc1	408895143	MEIGHULFXMIUIH-RCCKNPSSSA-N	446.506	2.775	30	40	IFEB	
C=CCOc1c(I)cc(/C=C2/NC(=O)N(C)C2=O)cc1OCC	409192879	FOHUMUICWWUHGW-XYOKQWHBSA-N	428.226	2.777	30	40	IFEB	
COc1cc(Br)cc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1	1776028935	LWOYEDQROLTYBT-UHFFFAOYSA-N	444.293	2.981	30	40	IFEB	
O=C(NCCc1ccc(Cl)cc1)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1	2688590	MZESGTJKRSAGLZ-QZTJIDSGSA-N	449.985	2.802	30	40	IFEB	
O=C(O)CSC1=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2C1=O	8857567	HCJNFQBEJHZCCN-XDJHFCHBSA-N	432.435	2.671	30	40	IFEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCOC	8915658	RHRUEPJDNMFPBO-VWLOTQADSA-N	430.460	2.980	30	40	IFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@]12C(=O)N(C)c1ccccc12	9557128	MLSPPGHSNPFTEU-XMMPIXPASA-N	438.455	2.880	30	40	IFEB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O	12887365	LCVFNDPFJFLEQC-KRWDZBQOSA-N	433.287	2.788	30	40	IFEB	
N#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)CC1	70897067	SNMWTPQONZNRGN-UHFFFAOYSA-N	431.418	2.943	30	40	IFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1O[C@@H](C)C(=O)OC	409404747	LYDBCKFIYFSKGH-UTAYDHNUSA-N	438.480	2.505	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1	32507336	MEFQCUWQWROHFF-FZVFMAQTSA-N	432.542	2.974	30	40	IFEB	
N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	35500502	KSMOZVCJPUBNER-UHFFFAOYSA-N	434.521	2.656	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)cc1	101311989	YFADRBXGIOOYPF-YTCPRFGJSA-N	430.551	2.848	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1	101316485	WQTXBCXWLFPVDC-LXGCGDOSSA-N	427.497	2.798	30	40	IFEB	
CC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(OC)cc3)c2)NC1=O	6279758	ZCALDGOXAAWHQC-XNHPLOEXSA-N	433.511	2.794	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9448706	XHLAPHOKSAZYHF-NCCQTLTRSA-N	448.541	2.674	30	40	IFEB	
Cc1cc2nc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c3ccccc3n2n1	9634800	FEKSBGCRJPKEHQ-UHFFFAOYSA-N	432.509	2.574	30	40	IFEB	
CCOC(=O)COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409405853	IHVJMZNDZMLHMI-GNTOHDJUSA-N	447.285	2.532	30	40	IFEB	
CCOc1ccccc1[C@@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3CCOC)c1ccccc1C2=O	3646349	IFUJKXHHOYFXTF-GOSISDBHSA-N	445.475	2.747	30	40	IFEB	
N#Cc1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1	18005582	RGRKODYDUDSHPG-UHFFFAOYSA-N	433.537	2.693	30	40	IFEB	
COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O	18271003	KXCWKQLZZOTILR-NRFANRHFSA-N	427.453	2.945	30	40	IFEB	
Cc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301770	YHWFMESFZITWEN-QSDHIIRHSA-N	430.551	2.671	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(\O)c1cc2ccccc2o1	102498442	LTGUQXADUPIXLI-MOBKVPTQSA-N	447.491	2.972	30	40	IFEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCCCC)cc1	9489367	PTZLHYAKSUUZGZ-IBGZPJMESA-N	439.512	2.824	30	40	IFEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2CCN(C)CC2)C1=O	20517741	QDQQRPQNTCZMMO-UUYOSTAYSA-N	440.496	2.782	30	40	IFEB	
CSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	23409483	QEPWRBROYMMALK-UHFFFAOYSA-N	427.555	2.594	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1OC	8904981	UPCYCRDABLMZGR-NHFXJNLRSA-N	428.485	2.979	30	40	IFEB	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1O	8926333	XXXASMCHIAWNMS-ROTLSHHCSA-N	438.875	2.667	30	40	IFEB	
COc1ccc(/C(C)=N/Nc2ccc(S(N)(=O)=O)cc2)cc1CSc1nnc[nH]1	9120121	UWBQQLCYPLSGHN-WSDLNYQXSA-N	432.531	2.589	30	40	IFEB	
N#Cc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1	9125318	FJNCGSYPYUZOET-SFHVURJKSA-N	447.900	2.547	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1nccs1	409341905	ALRJDNUFUUQKIW-UHFFFAOYSA-N	428.543	2.890	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)c1	8996805	UKEMNBMKJJGSOA-WOOAAIBNSA-N	428.510	2.511	30	40	IFEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)C2=O	20503822	LEPNUQHRSFBRGV-MTJSOVHGSA-N	427.453	2.832	30	40	IFEB	
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)C12CC3CC(CC(C3)C1)C2	39569725	QQCAYQXPZJKAKH-DFLMZXFUSA-N	430.526	2.554	30	40	IFEB	
COc1cc(C#N)ccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	8775677	ZRUFKRFTXRHQIA-OAHLLOKOSA-N	429.498	2.757	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9488043	NTLHBBKKVOGTTP-XCJAOTHZSA-N	434.514	2.678	30	40	IFEB	
C=CCn1c(S[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1	12811613	MRYXCNCVOYVBBK-CJNGLKHVSA-N	448.570	2.688	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	102577784	DUWFQSTVTKEJQD-FZVFMAQTSA-N	446.525	2.872	30	40	IFEB	
COCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccc(OC)cc1	408939656	TVXRIGJUNZCLCS-ZZSQQICMSA-N	441.509	2.810	30	40	IFEB	
Cc1nc(Nc2nc(C(=O)NC3CCOCC3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294352	QFFDOHHWPSVURK-HNNXBMFYSA-N	441.561	2.597	30	40	IFEB	
COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2sccc2C#N)C(C)C)c1	3288318	ZFQXMQVJWYPPEU-SFHVURJKSA-N	445.497	2.573	30	40	IFEB	
CCOC(=O)c1c(C)oc(NC(=O)COC(=O)COc2ccc3c(c2)CCC3)c1C#N	3356522	NRDJAOYMMQTGCN-UHFFFAOYSA-N	426.425	2.686	30	40	IFEB	
Cc1cccc(N2C(=O)S[C@H](S/C(N)=N\c3ccc(S(N)(=O)=O)cc3)C2=O)c1	9309436	PNCJJWLEHRCDSM-HNNXBMFYSA-N	436.540	2.548	30	40	IFEB	
COCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1	9403180	GJXISYGVUGEBOP-YDZHTSKRSA-N	431.514	2.505	30	40	IFEB	
CCOc1ccc(-n2c(N)c3c(N)nc(N4CCOCC4)c(C#N)c3c(C#N)c2=S)cc1	9493466	JBHOIXAHRCLFIB-UHFFFAOYSA-N	447.524	2.898	30	40	IFEB	
C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1C1CCCCC1	12539807	XXPAMKWLLJIZAI-UHFFFAOYSA-N	435.575	2.890	30	40	IFEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3cccs3)n2CCC(N)=O)n1	22749967	IJZNLCJAWRYYJP-NSHDSACASA-N	432.556	2.616	30	40	IFEB	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1	26608006	ZISXCEIZKFHJGL-QFEZKATASA-N	447.455	2.524	30	40	IFEB	
N#C[C@H](C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1nc2ccccc2[nH]1	40089603	VROASYBDFKUKIE-MRXNPFEDSA-N	433.493	2.600	30	40	IFEB	
N#CC1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1	222892526	HENOEHVCEHWMAI-UHFFFAOYSA-N	439.537	2.834	30	40	IFEB	
C#CCOc1c(I)cc(/C=C2\SC(=S)NC2=O)cc1OC	409339814	YWRWVNWFVIKMJU-XFFZJAGNSA-N	431.276	2.801	30	40	IFEB	
C#CCOc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409404896	FGMQHBUJUBOKJC-GVAFMPQTSA-N	444.241	2.510	30	40	IFEB	
CCOc1ccc(NC(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1	9860303	QCLAYEACKCPUHM-QZTJIDSGSA-N	431.539	2.827	30	40	IFEB	
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)ccc1OC	13145408	RMLOEUPVXMBINS-DOQLONCLSA-N	426.498	2.841	30	40	IFEB	
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	25283949	QLNJLBCXOXAHGB-UHFFFAOYSA-N	439.947	2.988	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=S	408960787	IYMXCFBNAOAIQD-PDGQHHTCSA-N	427.551	2.887	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc2c(c1)OCO2)c1ccc(Br)cc1	6445436	HHSXLMVTFCXQEM-KRWDZBQOSA-N	446.253	2.748	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)NCC(=O)N1CCC[C@H]1c1nc2ccccc2s1	14247029	WBBSMPAWQVBBSU-INIZCTEOSA-N	426.523	2.810	30	40	IFEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1	19999651	UZGIONKNXXTVSA-HXUWFJFHSA-N	426.469	2.589	30	40	IFEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1	9409693	QCFOVWZVEYEZFG-NVXWUHKLSA-N	432.885	2.500	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1	9580912	AEOHWAMJNNNITR-IOGQSSPCSA-N	434.514	2.678	30	40	IFEB	
N#Cc1cccc(OCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1	12768153	CXSQPTFTXNMREU-UHFFFAOYSA-N	425.510	2.701	30	40	IFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(OC(C)C)c1	13691635	DIIXIPVCMNJBNY-HXUWFJFHSA-N	426.517	2.954	30	40	IFEB	
O=C(C[C@@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1ccccc1OC(F)F	71288321	NMSJBSYAASVBTR-WUJFOHIQSA-N	435.818	2.748	30	40	IFEB	
C=CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	524729041	AMIAIJALAOKQAV-QFIPXVFZSA-N	435.480	2.901	30	40	IFEB	biogenic
Cn1c(-c2c(N)n(NC(=O)c3ccccc3)c3nc(C#N)c(C#N)nc23)nc2ccccc21	6144051	ZOLSWVFWAPOJHS-UHFFFAOYSA-N	433.435	2.694	30	40	IFEB	
Cc1cc(=O)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)nn1-c1ccccc1[N+](=O)[O-]	9509283	JYHAVVULCWVOHI-AWEZNQCLSA-N	447.407	2.505	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1	9581111	HMUDZNXMYCOGQN-FWRKBDRZSA-N	434.514	2.678	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	33834197	IDJQZNDBBBHWMN-DPZKZMLUSA-N	428.441	2.771	30	40	IFEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(C)ccc2C)cc1	96306605	AOPDCILTCWXVHR-DHRITJCHSA-N	430.512	2.853	30	40	IFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)OC	408782121	HRGSAORTMMEFLU-CPNJWEJPSA-N	434.448	2.942	30	40	IFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC	408800785	QYQYFVVSENHSGI-QGOAFFKASA-N	448.431	2.550	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	9579503	ZZFYXUMJVVZPPL-BSJFBBQISA-N	438.571	2.886	30	40	IFEB	
NC(=O)CN1C(C(=O)c2ccccc2)=C(NCc2ccccc2)c2ccccc2S1(=O)=O	9731468	VKMUBRCIPRUVIU-UHFFFAOYSA-N	447.516	2.518	30	40	IFEB	
Cc1c(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)c(O)n2c(nc3ccccc32)c1C#N	9763697	KLQTYEOPVLBPCX-YBEGLDIGSA-N	427.395	2.974	30	40	IFEB	
Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccccc2)NCCCN2CCCC2=O)n1	4741347	LYUFFUSNOVIYLF-UHFFFAOYSA-N	425.562	2.860	30	40	IFEB	
COc1cccc(-c2nnn(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n2)c1	9749100	KLMUAJOZZUUOJS-UHFFFAOYSA-N	431.456	2.919	30	40	IFEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(C)c(C)n23)n(C)c1=O	9829499	NTVZGZSVDUYADI-UHFFFAOYSA-N	428.290	2.704	30	40	IFEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24192887	ZWAUWGRRZJCERR-RUZDIDTESA-N	433.508	2.737	30	40	IFEB	
N#Cc1nc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)oc1N1CCOCC1	2435149	UTPRSNQUSDJARZ-VBKFSLOCSA-N	426.523	2.827	30	40	IFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2Cc1ccc(Cl)cc1	9110287	JAELTWSKAJGHSI-AUEPDCJTSA-N	426.839	2.710	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	35876525	GMXGKUIUZPUYLI-AMODQZRMSA-N	430.551	2.751	30	40	IFEB	
C=CCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc21	101107517	FVVVFPCDQQSQJH-UHFFFAOYSA-N	443.507	2.604	30	40	IFEB	
N#CCN1C(=O)[C@]2(Nc3ccccc3-c3nc(=O)c(-c4ccccc4)nn32)c2ccccc21	685944024	WRMOJNMFJLDPPO-VWLOTQADSA-N	432.443	2.969	30	40	IFEB	
CCSc1nnc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)s1	15879923	YMBFCWFPNGWBTN-UHFFFAOYSA-N	425.542	2.861	30	40	IFEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc2c(c1)OCO2	18167326	KZWIGPYSXCKUMT-OACQNMCBSA-N	441.480	2.980	30	40	IFEB	
CC(=O)Oc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1	18203190	GBBAMAJQZJDIRS-KRWDZBQOSA-N	447.476	2.634	30	40	IFEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c1	20310492	PWYQQGZUCISSIG-NRFANRHFSA-N	440.471	2.750	30	40	IFEB	
CCC[C@@H](O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	21999626	AHBITDWKGYOVSC-AFFZNOTDSA-N	432.557	2.556	30	40	IFEB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1Cc1ccc(F)cc1Cl	33462787	CJQCZMQIUCMBCX-KZFOJBRXSA-N	442.899	2.795	30	40	IFEB	
CCOC(=O)[C@H]1CCCN(C/C(O)=N/c2nc3ccc(S(C)(=O)=O)cc3s2)C1	36646501	RDOHRKBCHPLPQT-LBPRGKRZSA-N	425.532	2.563	30	40	IFEB	
CS(=O)(=O)c1cccc(S(=O)(=O)/N=C(\O)[C@@H]2CCCCN2Cc2ccccc2)c1	95461495	KJAHNADOBQYPNR-IBGZPJMESA-N	436.555	2.790	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1	101300332	HMUDZNXMYCOGQN-LNQCCUSDSA-N	434.514	2.678	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1	101305972	AEOHWAMJNNNITR-UGJKGHESSA-N	434.514	2.678	30	40	IFEB	
CC(=O)OCC(=O)[C@]12N=C(C)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C	252584960	FBHSPRKOSMHSIF-MQEYOBKKSA-N	441.524	2.563	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc2c(c1)OCCO2	9461411	NTGSPIANPCAKRC-OAQYLSRUSA-N	446.463	2.718	30	40	IFEB	
C=CCNc1nnc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)s1	9724276	VSYXLHKGICXOKE-AWEZNQCLSA-N	430.621	2.577	30	40	IFEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1	12436740	IWBQZYXLUFIFHA-WGOQTCKBSA-N	446.511	2.635	30	40	IFEB	
C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	32579288	IGMRXMATOICHOD-CQSZACIVSA-N	449.964	2.559	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O	220451199	OHZDSWOYHQFFAE-CYBMUJFWSA-N	437.468	2.674	30	40	IFEB	
C/C(=N\Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc(Br)cc1	408724810	BDFUKEIMWBJJBZ-ZVHZXABRSA-N	446.353	2.907	30	40	IFEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCOC	9431987	TTZSEIMIANKSTN-DEOSSOPVSA-N	434.423	2.811	30	40	IFEB	
CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1	32909530	VYGBVOCDHXUEAD-SFHVURJKSA-N	439.556	2.982	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	107945450	GMXGKUIUZPUYLI-VRYVYJBNSA-N	430.551	2.751	30	40	IFEB	
N#Cc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1Cl	9114234	GMXGPKLNAAMCGY-UHFFFAOYSA-N	444.831	2.752	30	40	IFEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1	12527067	VSNSUUHITMXGQN-GOSISDBHSA-N	436.512	2.637	30	40	IFEB	
NC(=O)C1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)CC1	20503285	PEYRUQCLEMUUBG-DEOSSOPVSA-N	448.523	2.984	30	40	IFEB	
C=CCSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)s1	224387961	BAEGSIVXZAJZJE-UHFFFAOYSA-N	441.604	2.685	30	40	IFEB	
Cc1ccc(S(=O)(=O)CCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1	13633204	OPFLOFGFHOOMEI-UHFFFAOYSA-N	442.555	2.516	30	40	IFEB	
CN1/C(=C\C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C(C)(C)c2ccccc21	17859888	TWQJRIMNAAJUNW-LBLWNZBJSA-N	436.508	2.752	30	40	IFEB	
O=S(=O)(N=C1NCN(CCC2=CCCCC2)CN1)c1ccc(Br)cc1	30874670	HXFXKNYOUAOCGL-UHFFFAOYSA-N	427.368	2.794	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	102525888	NPAVECWUSWWFIA-NHFXJNLRSA-N	439.468	2.895	30	40	IFEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1	408534908	MWRAQHNEVOMNNM-HNNXBMFYSA-N	444.241	2.837	30	40	IFEB	
C[C@H](Oc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O)C(=O)O	409356560	HZGLGESUNKPHCH-JTQLQIEISA-N	432.230	2.599	30	40	IFEB	
CN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	1105804	HPGVBDHHICAFBU-FYSMJZIKSA-N	436.439	2.714	30	40	IFEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN([C@@H]3CCS(=O)(=O)C3)CO4)C2=O)cc1	12442588	ZVWFYOKEQGEBOU-RKQRPNFGSA-N	427.478	2.650	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(F)c2)cc1	9487904	SVDXQRDUGHOGQM-FWRKBDRZSA-N	434.514	2.678	30	40	IFEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1	9660464	RIJOAQUNZHKWSS-ZSEKCTLFSA-N	449.467	2.820	30	40	IFEB	
N=C(N/N=C/c1ccccc1Cl)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	100698700	FQKXAAJPNBQEBV-WPZNHYQYSA-N	430.873	2.962	30	40	IFEB	
COC(=O)c1ccc(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1	254856951	YMWMMYFMCBHOMV-RUTCVDLDSA-N	425.466	2.571	30	40	IFEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	408704248	LGUJJQVDHMSNKT-OAHLLOKOSA-N	432.498	2.816	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCN(C)C)c1	13721767	XYXANWOWWGOAPF-FQEVSTJZSA-N	428.460	2.983	30	40	IFEB	
COc1ccccc1CNC(=O)[C@H](C)O/N=C1/C(=O)Nc2ccc(Br)cc21	25052048	QGIGWISIASDNJB-NSHDSACASA-N	432.274	2.835	30	40	IFEB	
C=CCn1c(N)nnc1SCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	40067354	KMBPWWMYDVKZRU-UHFFFAOYSA-N	426.468	2.506	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Cl)cc3)n2Cc2ccccc2F)n(C)c1=O	96306638	JMDUCDQWUGTUDB-BHGWPJFGSA-N	440.866	2.721	30	40	IFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1O[C@H](C)C(=O)O	409406029	PRIOUTUNJMUANK-NPACWLSJSA-N	438.480	2.807	30	40	IFEB	
COc1ccc(CCn2c(=O)c3cccnc3n(Cc3ccc(C#N)cc3)c2=O)cc1OC	9830988	RVAUIMPTSZZEMG-UHFFFAOYSA-N	442.475	2.738	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	15894530	KVMAHQUGRROUKE-XANXLALBSA-N	438.571	2.886	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	33834204	DTYKYOVCJZYUAE-DPZKZMLUSA-N	428.441	2.771	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2	95483299	IPEIATNXIVNDBJ-NRFANRHFSA-N	446.463	2.718	30	40	IFEB	
C=CCN(c1ccc(C(=O)NCc2ccc(OC)c(OC)c2OC)cc1)S(C)(=O)=O	218388948	RAUQTZSAXXIVCK-UHFFFAOYSA-N	434.514	2.594	30	40	IFEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1	12412966	PGTHVNOOVOQNSQ-PXIJXODZSA-N	425.437	2.787	30	40	IFEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1	13507133	ACTFVSXNZBCZEO-JOCHJYFZSA-N	439.512	2.833	30	40	IFEB	
CCCN1C(=O)/C(=N\O[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21	25391904	XHHCGPCVGCDFLW-YXKKDJNZSA-N	434.540	2.897	30	40	IFEB	
N#Cc1cnn2c(O)cc(CN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)nc12	32932803	AENVPYUEVVZNKS-UHFFFAOYSA-N	447.377	2.556	30	40	IFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccco4)n(CCCOC(C)C)c3nc12	101094511	FBPWTUFSBGBNTR-SZXQPVLSSA-N	445.479	2.979	30	40	IFEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3ccccc32)cc1	103298599	HLCRNBQUKCEXKO-AOVJEQHFSA-N	426.498	2.564	30	40	IFEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1	30255235	URCPSOMTNLEAIH-UHFFFAOYSA-N	426.496	2.862	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318451	XHLAPHOKSAZYHF-SJYAKKJOSA-N	448.541	2.674	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)s1	102509357	VOJFMEGYNWQWDE-SELCWUDQSA-N	445.516	2.653	30	40	IFEB	
CCC[C@H]1O[C]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1560410759	NGJDGMBOUYFQSI-IGJSGLJESA-N	429.533	2.880	30	40	IFEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCCO	8915657	JJLZMGLBFPFVRO-RUZDIDTESA-N	430.460	2.716	30	40	IFEB	
CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	13085004	RWUXHMIONBZVAF-HSZRJFAPSA-N	447.539	2.727	30	40	IFEB	
C=CCn1c(SCC(=O)c2cc(C)n(CC=C)c2C)nnc1[C@@H]1CCS(=O)(=O)C1	21999410	ALKQJWMTYKJJLX-MRXNPFEDSA-N	434.587	2.946	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	33936400	PGJRKXDZAYCQCM-JPJOULJCSA-N	427.453	2.591	30	40	IFEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O	113833758	CQCJLNMRJMFZOC-BOPFTXTBSA-N	437.408	2.830	30	40	IFEB	
C/C=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118921240	RHHFNCUIJAEFFE-QXYLHVFISA-N	428.525	2.685	30	40	IFEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1/C=N\Cc1ccccc1	408527999	AOVAFNKPPJLOIK-UWOKGBPVSA-N	447.232	2.761	30	40	IFEB	
C=CCNC(=S)N/N=C/c1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12	3643072	XEVOIXBWAKIETJ-BHGWPJFGSA-N	435.509	2.993	30	40	IFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F	20219243	SDHVIGFJKFCTKZ-FQEVSTJZSA-N	426.444	2.737	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)c1	102927534	FQSWEQIHXWYNOB-OBVHCKHUSA-N	434.496	2.635	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2c(N[C@@H](CC)CO)nc3c(C)cccn3c2=O)SC1=S	8857880	PRCXVXJOKMODHF-OJNRTJSBSA-N	430.555	2.573	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(F)cc2)cc1	16741358	CRYNFDLJJZVBPZ-NRFANRHFSA-N	441.455	2.978	30	40	IFEB	
C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	32579260	DHVLHLUPRRNXNZ-LJQANCHMSA-N	443.573	2.542	30	40	IFEB	
CCOC(=O)c1cn(CC(=O)N[C@](C)(C#N)C2CC2)c2cc(Br)ccc2c1=O	79051148	FDJKEJDEQADEFW-HXUWFJFHSA-N	446.301	2.749	30	40	IFEB	
CC(=O)O[C@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@H]3CC[C@]2(O)C1	96113551	SHENECVDVUHQOP-ZBXMROQUSA-N	443.540	2.792	30	40	IFEB	biogenic
CCN(CC)S(=O)(=O)c1ccc(N2CCc3c(sc(N)c3C#N)C2)c([N+](=O)[O-])c1	12545253	DJIBWCBIEPZCBJ-UHFFFAOYSA-N	435.531	2.703	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	16737092	QRBSFIPIDNYCCG-LJQANCHMSA-N	442.424	2.837	30	40	IFEB	
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)n1C1CC1	35413621	OESPMHUYIAELFG-UHFFFAOYSA-N	426.542	2.501	30	40	IFEB	
C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(C(=O)OC)ccc21	100875139	BVDSHSOBJRSARO-FCQUAONHSA-N	440.477	2.890	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	102712782	KBDOTTHLMPNWRQ-MVYQIASVSA-N	444.578	2.577	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1	225081085	UNXMLUHOEBANKE-LBPRGKRZSA-N	446.963	2.635	30	40	IFEB	
O=C(COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(F)c1	409406405	QMUHEYDVJAIRIA-YKTUVVHCSA-N	433.439	2.984	30	40	IFEB	
COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1	8853563	CSGUJPYGJDSPOZ-YJADQXIJSA-N	447.560	2.899	30	40	IFEB	
N#CCn1c(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nc2ccccc2c1=O	12686153	LJUKIZFNDSQGEC-UHFFFAOYSA-N	449.470	2.916	30	40	IFEB	
C[C@H](Oc1ccccc1C#N)C(=O)NCCN(C(=O)[C@H](C)Oc1ccccc1C#N)C1CC1	58185594	MZZOUBVYQRQEAP-ROUUACIJSA-N	446.507	2.772	30	40	IFEB	
N#C/C(C(N)=O)=c1/s/c(=C\c2ccc(-c3cccc(Cl)c3)o2)c(=O)n1-c1ccccc1	102666842	SSFYDZTXMIQOSG-ITVLZQIGSA-N	447.903	2.801	30	40	IFEB	
COc1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)c(OC)c1	2733075	HTTIXKHAVGHSKJ-DJKKODMXSA-N	431.478	2.957	30	40	IFEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	9291726	BJHABOOODIGLSJ-SGOHWPKCSA-N	430.935	2.505	30	40	IFEB	
CC(C)CCN(C(=O)c1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9508184	HUJJPLVIPHBGFA-UHFFFAOYSA-N	431.496	2.732	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@]23C(=O)N(C)c2ccccc23)cc1	9557083	VPRBEHSAQDLQFP-RUZDIDTESA-N	448.475	2.607	30	40	IFEB	
CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc2c(c1)OCO2	9850613	UMKYCUOAYXBDLT-HZSHHLKBSA-N	427.438	2.704	30	40	IFEB	
O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	14866623	CRKMEQVLXUEGTI-UHFFFAOYSA-N	446.485	2.863	30	40	IFEB	
CN(CCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1	17840678	SYBADFJEOLUFRB-UHFFFAOYSA-N	440.569	2.602	30	40	IFEB	
COC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3cc([N+](=O)[O-])cc(C#N)c3=O)c2C)cc1	19199069	LDJBTAZCWMUMQN-UHFFFAOYSA-N	434.408	2.705	30	40	IFEB	
C=CCc1cc(OC)c(O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H](O)CO)c(OC)c1	77257278	ITSQKXXMLOEVGE-KKSFZXQISA-N	434.485	2.931	30	40	IFEB	biogenic,in-vitro
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1	100512392	VHDORIJRMYOPQR-HAVVHWLPSA-N	440.510	2.648	30	40	IFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccco2)/C1=C(\O)c1ccc2c(c1)OCCO2	102649955	HITBEZUBSJIQAV-YDJIHCHBSA-N	435.436	2.759	30	40	IFEB	
C/N=C1/S/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C(=O)N1C	408929081	GVUNDLHCJYMLJF-ISRHJDGYSA-N	429.292	2.541	30	40	IFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)s1	8767529	MFGHZVAFJOQTRU-SFHVURJKSA-N	445.516	2.810	30	40	IFEB	
O=C(COC(=O)/C=C/c1ccco1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9613075	QKYUPDFSLFSDIX-ZHACJKMWSA-N	445.497	2.726	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1	15609399	GHTLDMGTFAZWRJ-UHFFFAOYSA-N	427.526	2.642	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	15894520	GMXGKUIUZPUYLI-GSZFCPOGSA-N	430.551	2.751	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32508358	HEIBDQWIRIQVJE-SFEJASTKSA-N	444.578	2.843	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	102669467	UZVBONSAXQMDMH-NZEUXEMISA-N	434.514	2.678	30	40	IFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1Br	222324737	DLNHTZDDFLKBTB-BYBOCITQSA-N	431.286	2.853	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1	8990931	ZLVRNZYYAMVVHS-ZSBAHVMLSA-N	445.566	2.676	30	40	IFEB	
N#Cc1c(N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)nc(-c2ccccc2)c2c1CCC2	9410665	UQHAMBCTDSMJSM-HXUWFJFHSA-N	445.567	2.526	30	40	IFEB	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	13552087	HTDNQZXZOGMBSZ-HXUWFJFHSA-N	440.496	2.852	30	40	IFEB	
COc1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	15894574	LNAFOSRCYQULOM-ZPTLURPKSA-N	430.551	2.929	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1	20079577	NAIYQJQKOIZVKR-HXUWFJFHSA-N	442.899	2.956	30	40	IFEB	
C=CCn1c(Cc2csc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)n2)n[nH]c1=S	23041946	MXSUISXEEQLBTI-AWEZNQCLSA-N	427.511	2.894	30	40	IFEB	
C#CCOc1c(I)cc(/C=N/NC(=S)NCC)cc1OCC	33659613	PGNNYOAQNMQYTK-VCHYOVAHSA-N	431.299	2.520	30	40	IFEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@@H]3O[C@@]132	49604881	DHNMRPCDLCFFPI-VOVQBANLSA-N	428.529	2.563	30	40	IFEB	biogenic
COc1cc(/C=N\Nc2nc(C)cc(=O)[nH]2)ccc1OS(=O)(=O)c1cc(C)ccc1C	97991095	SCOGQZWZIPCXHQ-UUYOSTAYSA-N	442.497	2.917	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1	101312533	UFENVTWYFKIMOR-AEZKDZDTSA-N	430.551	2.848	30	40	IFEB	
C[C@@H](Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)C(=O)O	409359483	ORNVPKOEXZQQAH-SNVBAGLBSA-N	432.230	2.599	30	40	IFEB	
CCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cc(OC)cc(OC)c1)C1=C(CCCC1=O)N2	6939936	PGUOWGASSMUYNG-SFHVURJKSA-N	425.485	2.918	30	40	IFEB	
N#Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)n(Cc3cccnc3)c2nc1C#N	9156355	UWCAXDQOPRJEPS-UHFFFAOYSA-N	449.883	2.686	30	40	IFEB	
C[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)n1c(=O)c(C#N)c2n(c1=O)CCCCC2	12770601	VVPDEYSQNMSERL-GOSISDBHSA-N	434.540	2.650	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CCCc3nc(-c4cccs4)no3)CC2)cc1	29188996	ATBMONXUDFPHSB-UHFFFAOYSA-N	443.554	2.609	30	40	IFEB	
COC(=O)c1ccn(CSc2nncn2/N=C/c2c(F)c(F)c(F)c(F)c2F)n1	2733157	GCFVXWUZZLMQPJ-LKNXVUQUSA-N	432.334	2.589	30	40	IFEB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1cccc(C#Cc2cccs2)c1	14249490	QYAPTGTXOGOJJA-UHFFFAOYSA-N	448.548	2.948	30	40	IFEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	19999646	PYFDCTLTTOMWQG-OAQYLSRUSA-N	440.496	2.979	30	40	IFEB	
CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	36403641	ALINSFFSOAHJII-OCUNRLNVSA-N	448.531	2.857	30	40	IFEB	in-vitro
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC#N)cc2)C1	226050040	CMCKUVKSJNWMBH-MRXNPFEDSA-N	431.489	2.940	30	40	IFEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)C)c1	2622082	AGZMYNGKPKRHLG-UHFFFAOYSA-N	436.917	2.966	30	40	IFEB	
N#C/C(C(=O)Nc1ccc(F)cc1)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	6148103	QNPXBZDOMWNRDT-DIWVDQHVSA-N	442.475	2.575	30	40	IFEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)cc1	8809494	TWTZMKOLRMGVRW-CVKSISIWSA-N	432.484	2.625	30	40	IFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F	9313060	PYJCXFQPJLPZAN-NHFXJNLRSA-N	426.444	2.580	30	40	IFEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)CN3Cc4ccccc4C3=O)CCCCC2)cn1	12144126	PIOHPLGLGGDJRF-UHFFFAOYSA-N	430.508	2.867	30	40	IFEB	
C=C(C)CSc1nnc2c3c(=O)n(C)c(=O)n(C)c3nc(-c3ccc(Cl)cc3)n12	12406566	DRFZEHPECGKKPY-UHFFFAOYSA-N	428.905	2.664	30	40	IFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1	102526483	MCLZQHRSRYWXFM-OBVHCKHUSA-N	442.479	2.746	30	40	IFEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1	9467274	PKZFIXSOPSPSPL-KRWDZBQOSA-N	447.538	2.659	30	40	IFEB	
C=C(C)CN1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C	9707541	MTVXEHCIUNQAOZ-UHFFFAOYSA-N	438.919	2.927	30	40	IFEB	
CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	65734802	ALINSFFSOAHJII-XGQKBEPLSA-N	448.531	2.857	30	40	IFEB	in-vitro
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300713	XMEWTNZMACLBMM-RQIDFLJBSA-N	434.514	2.678	30	40	IFEB	
COc1cc(OC)c(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310238	GPZILJXGZXXNNX-XJMNHYTNSA-N	432.951	2.615	30	40	IFEB	
C=CCN(c1ccc(C(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1)S(C)(=O)=O	218390727	YAJAYSRAXZYHML-UHFFFAOYSA-N	434.514	2.594	30	40	IFEB	
C#CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC	409402897	GQNPDDVOKVLASU-MWDDYTRKSA-N	429.270	2.611	30	40	IFEB	
N/C(=N\NS(=O)(=O)c1ccccc1)Oc1ccc(Br)cc1Br	1624898	GBJOSNYSRHFVLB-UHFFFAOYSA-N	449.124	2.799	30	40	IFEB	
N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2s1	15906418	ACVQFNAUOVAIKF-HAVVHWLPSA-N	427.511	2.657	30	40	IFEB	
COc1cc(C#N)ccc1OC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1	15988418	KFYJGOQSRRPVFU-UHFFFAOYSA-N	439.287	2.799	30	40	IFEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)c2cnccn2)CCO1	19016011	PTKVSEKHNJWGOA-AREMUKBSSA-N	442.519	2.900	30	40	IFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(F)c1	20228210	VMXLGDKPULMNMP-HXUWFJFHSA-N	426.444	2.737	30	40	IFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1	102533299	FQNTVXYPHPBUMC-MRJHHRETSA-N	439.464	2.925	30	40	IFEB	
COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@]2(C)C[C@@H]1OC(C)=O	105482682	QDLHCMPXEPAAMD-KJBXARBISA-N	428.437	2.536	30	40	IFEB	biogenic
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(Br)c1OC	226662923	KAOBUIFRFVRRHR-BITVWTIISA-N	431.286	2.853	30	40	IFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3c[nH]nc3C)C[C@H]1C)C2=O	604405568	QSNOIQXQVKCVFE-UZJPJQLHSA-N	431.876	2.985	30	40	IFEB	biogenic
CCOC(=O)C1=C(COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)NC(=O)N[C@H]1c1ccccc1	9949335	YKNIZTHJAILBJW-VFNWGFHPSA-N	449.463	2.740	30	40	IFEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cc(Cl)ccc3OC)cc2C1=O	13017701	JQIHUSCZMQLMMX-UHFFFAOYSA-N	441.871	2.841	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC(C)=O)cc1	19633618	KKZINGQNQKZVKV-GCKAQTDUSA-N	441.480	2.788	30	40	IFEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1	78947262	LRRVJVRTAUUXME-UHFFFAOYSA-N	443.511	2.622	30	40	IFEB	
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCC(=O)OC	408930341	VTICZJTUZDUOKQ-VTKQNTJFSA-N	443.319	2.932	30	40	IFEB	
CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(/N=C/c3cccc([N+](=O)[O-])c3)CC(=O)N21	1900587	VEQKGCHNBDSMDN-QVHMZZSFSA-N	431.452	2.941	30	40	IFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2	9633261	VBHKUUYKKIVRTM-UHFFFAOYSA-N	445.541	2.754	30	40	IFEB	
CN(C)c1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	13571687	RJGSQMPEAPIPQW-RXUIDFICSA-N	443.594	2.987	30	40	IFEB	
COC(=O)/C=C1/SC(N/N=C2/C(=O)N3c4c(cc(C)c(C)c42)C(C)=CC3(C)C)=NC1=O	19831950	RSLFKHHWCDHHMG-MUROKGRZSA-N	438.509	2.826	30	40	IFEB	
N#Cc1c(COC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cn2ccccc12	32898783	RMWQKXCWMFFIKH-GOSISDBHSA-N	439.493	2.625	30	40	IFEB	
N#Cc1ccc(N2CCC(C(=O)NCc3cc(Br)c4c(c3)OCO4)CC2)nc1	69350972	XVUQXYOKBPAOTM-UHFFFAOYSA-N	443.301	2.977	30	40	IFEB	
CS(=O)(=O)c1ccc(CN2C[C@H](OCc3nc4ccc(C#N)cc4[nH]3)[C@H](F)C2)cc1	96112291	NQDPVMRYVIHEIT-XLIONFOSSA-N	428.489	2.577	30	40	IFEB	biogenic,in-vitro
COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318783	ABCOIBKXAHBHQV-NJOYMBDGSA-N	430.551	2.929	30	40	IFEB	
O=C(CN1CCN(C/C(O)=N/CCc2c[nH]c3ccccc23)CC1)N1CCCCCC1	23247965	KAWARAGUFPKRJY-UHFFFAOYSA-N	425.577	2.687	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)c1OC	102873742	ZZYQVRJWDIMIKY-HVESIFNPSA-N	445.541	2.760	30	40	IFEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1	2077118	BJLFTRHFCPKDBI-RCCKNPSSSA-N	446.506	2.775	30	40	IFEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)n[nH]c1=S	24764111	LUENLZNKCDBPNM-UHFFFAOYSA-N	435.556	2.830	30	40	IFEB	
CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409407664	VFAHXHYDLYUGLW-RUUSSUOPSA-N	446.887	2.820	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)s1	223675008	ZQWIEWURPYZQNM-LLVKDONJSA-N	428.561	2.618	30	40	IFEB	
COc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c(C)c2c1	9125795	LSBZSZYNBPEWGQ-UHFFFAOYSA-N	439.493	2.768	30	40	IFEB	
CCN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2C#N)CC1	12421253	CKSIRMXZSCKXOB-UHFFFAOYSA-N	443.573	2.776	30	40	IFEB	
Cc1ccc([C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)N2CCOCC2)cc1	23106957	ZRHDCVJOIVCIRQ-HXUWFJFHSA-N	426.904	2.648	30	40	IFEB	
CCN(CC)c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=NNc2ccc(C)cc2)c(O)c1	408721254	NQGGPTSUAHSXDT-QRVIBDJDSA-N	447.503	2.602	30	40	IFEB	
O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1	409041468	JOEPXSQKSJMANO-UFTTUYLGSA-N	447.403	2.940	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	9452478	KQKCHKUQKBXKAB-IOGQSSPCSA-N	427.507	2.994	30	40	IFEB	
COc1cc([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c2c1OCO2	85409497	SFMMCUKAPIKZBY-HNNXBMFYSA-N	434.408	2.855	30	40	IFEB	
C=CCN1CCC[C@@]2(CC1)CN(C(=O)C[C@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	248181199	YUZAXPMNNORLPL-AUSIDOKSSA-N	432.586	2.643	30	40	IFEB	
COC(=O)c1ccn(CSc2nncn2/N=C/c2c[nH]nc2-c2ccc(Cl)cc2)n1	2733204	LYVVNDVKHNXCAI-LSFURLLWSA-N	442.892	2.937	30	40	IFEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OC)cc1)C1=C(N2)c2ccccc2C1=O	3646385	QDWGJSNFBQRSHO-GOSISDBHSA-N	445.475	2.747	30	40	IFEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O	4082559	NVDJORDAHOURAX-OBQKJFGGSA-N	426.446	2.928	30	40	IFEB	biogenic
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1	8817156	XJKKCVJVMCEOED-QHCPKHFHSA-N	449.551	2.972	30	40	IFEB	
CCOc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])ccc1O	9140175	LRFCFVKSSUROKP-DEDYPNTBSA-N	434.474	2.930	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1OC	20219589	TVLKWCCQMVDWTG-IBGZPJMESA-N	425.485	2.629	30	40	IFEB	
C=CCn1cc(Br)c(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1	95993539	FQBHBLQGKBEEPI-LBPRGKRZSA-N	447.289	2.594	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304337	XALBKCZGXGTXJN-MJJLBULHSA-N	432.523	2.619	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1	4454152	WQTXBCXWLFPVDC-WNYOCNMUSA-N	427.497	2.798	30	40	IFEB	
N#Cc1ccc(N2C(=O)[C@@H]3NN=C(C(=O)C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)cc1	9411194	FQMOLCNZCLNJKB-JTHBVZDNSA-N	434.455	2.777	30	40	IFEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	9510453	UZQYWUMCLOYHFA-NCCQTLTRSA-N	432.542	2.708	30	40	IFEB	
CCOc1ccc(NC(=O)c2cccc(/N=C3/N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1	9860304	QCLAYEACKCPUHM-ZWKOTPCHSA-N	431.539	2.827	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc(F)cc1	20171752	KQQVMJXNBLSFTE-OAQYLSRUSA-N	440.471	2.832	30	40	IFEB	
COc1ccc(-c2nc(SCC(=O)NCc3ccccc3OC)[nH]c(=O)c2C#N)cc1	30587701	PZSXWACRNPLLTD-UHFFFAOYSA-N	436.493	2.734	30	40	IFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O	409312947	AIOLJWSXEYSYLK-UHFFFAOYSA-N	443.301	2.858	30	40	IFEB	
C=CCn1c(=O)/c(=C/c2ccccc2Cl)s/c1=C(/C#N)c1nnc2n1CCCCC2	3176221	RWSXHYOLXAFURN-QZSVRRALSA-N	437.956	2.618	30	40	IFEB	
COCCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	8766994	SUFXWIHCJRUVHC-SGWCAAJKSA-N	445.454	2.746	30	40	IFEB	
COCCn1c(=C(C#N)C#N)s/c(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)c1=O	9983000	OCMBCQZTAFIAEF-RGVLZGJSSA-N	438.940	2.644	30	40	IFEB	
COc1cc(/C=N\Nc2nc3nonc3nc2Nc2ccccc2F)cc([N+](=O)[O-])c1O	32124962	GENGETSYCDWJLC-ZBKNUEDVSA-N	440.351	2.964	30	40	IFEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	408550203	BJBHSDKYAHSBJI-UHFFFAOYSA-N	425.304	2.931	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1)[C@@H]1CCCO1	8995509	XEVILXMDARFIPW-ZGEZHBPMSA-N	435.354	2.774	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1Cl	9044698	CUCPUKKAXHAXBO-LJQANCHMSA-N	446.887	2.852	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3cc(=O)n4cc(C)ccc4n3)nnc12	12427333	JOCYOHLSQDGMLP-UHFFFAOYSA-N	430.493	2.839	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	35402004	RVMZVLGNRJHSPE-FOPRYUNUSA-N	443.496	2.967	30	40	IFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)C1CCCCC1	101333703	VRXKXPKFRIXJJH-MSBDTBHYSA-N	436.555	2.593	30	40	IFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cnn1-c1ccccc1	102509398	ARLHWEYQWKKUDK-HOGKFDNTSA-N	445.523	2.949	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1F	102743617	RMXCGHSOMLNOQZ-LFVOPCPISA-N	446.500	2.650	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1	102935085	DAUHZCHEWLDPLX-MRJHHRETSA-N	440.471	2.588	30	40	IFEB	
O=C1C(=C2N[C@H](c3ccccn3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)C(=O)c2ccccc21	103047823	ZRFQVLCSKNLVJP-IRFCIJBXSA-N	435.439	2.865	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1cc2ccccc2o1	703020	CXHLREDSCZVVPB-OAQYLSRUSA-N	433.464	2.738	30	40	IFEB	
COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	8775674	ZRUFKRFTXRHQIA-HNNXBMFYSA-N	429.498	2.757	30	40	IFEB	
CCN(CC)C(=O)C/C(C)=N/Nc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]	9096782	ULZKQJJJLNVXCU-XMHGGMMESA-N	427.527	2.672	30	40	IFEB	
Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c(C)o1	9613022	ZNHCRCWYHRVVKR-UHFFFAOYSA-N	447.513	2.943	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)c(OC)c1	13692162	XDAJOQOYXFMNMD-NRFANRHFSA-N	448.479	2.964	30	40	IFEB	
CNC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)cc1	18273148	QJBLNUWVTWVNBI-ZHACJKMWSA-N	449.385	2.899	30	40	IFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(F)c1	102718745	QYXJXJPYWLPRFV-NHFXJNLRSA-N	426.444	2.580	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCn2ccnc2)cc1	102741733	PWPRDWWORAHHCH-MRJHHRETSA-N	449.511	2.754	30	40	IFEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2N)c1	3303422	DBTFTWFPNYOPJM-UHFFFAOYSA-N	442.570	2.853	30	40	IFEB	
CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)ccc1Cl	8851111	WAFVCOCXBRCICZ-AWEZNQCLSA-N	449.916	2.740	30	40	IFEB	
O=C(CSc1nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)n[nH]1)c1ccc2c(c1)OCO2	20493876	LWVYITPYRWXEQE-FBCYGCLPSA-N	442.413	2.568	30	40	IFEB	
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)c(OC)c1OC	20611247	KNUWKHZMKHXHJW-MOSHPQCFSA-N	440.496	2.782	30	40	IFEB	biogenic
C=C(C[C@@H]1CC(=O)NC1=O)OC(=O)[C@H](CSCc1ccccc1)NC(=O)OC(C)(C)C	64219618	WXDIKRLHOUDZHF-SJORKVTESA-N	448.541	2.923	30	40	IFEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc2c(c1)OCO2	8445765	QYRPXRHAIRCBBG-HZSHHLKBSA-N	427.438	2.704	30	40	IFEB	
COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	10542613	IAQODARGBPKJII-UHFFFAOYSA-N	439.537	2.947	30	40	IFEB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cccc(C#N)c1	12798588	ZXVJJGZFARUPTC-UHFFFAOYSA-N	429.498	2.759	30	40	IFEB	
COc1cc(/C=C2\S/C(=N\S(=O)(=O)c3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC	13455258	DXPFGKPJCBOMGO-SXGWCWSVSA-N	449.466	2.561	30	40	IFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	20393500	GEZMHMVAUDNGHJ-DEOSSOPVSA-N	437.496	2.639	30	40	IFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1CCCN1CCOCC1	102500504	NWQDKDZAAUMLCQ-NHFXJNLRSA-N	442.537	2.901	30	40	IFEB	
C=CCN1C(=O)N/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O	409128128	RQRWXSPZEFRUCI-SFQUDFHCSA-N	425.416	2.931	30	40	IFEB	
Cc1ccccc1C(=O)Oc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1	2684295	IRTMTHDDBDVLJC-DHRITJCHSA-N	430.468	2.993	30	40	IFEB	
C=CCn1c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1	9713570	XCIGZQPMROFIOU-GOSISDBHSA-N	448.614	2.895	30	40	IFEB	
CCN(CC)CC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1	13627218	UWWBXMFPAAXBFS-UHFFFAOYSA-N	427.593	2.918	30	40	IFEB	
CN1CCc2c(C#N)c(SCC(=O)NCCc3ccccc3)nc(N3CCCC3)c2C1	13692973	NNWOXVJIGPOPLA-UHFFFAOYSA-N	435.597	2.992	30	40	IFEB	
CSc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc1	3305162	UUNHQIDHBVQGGD-GGQBFWCMSA-N	447.585	2.746	30	40	IFEB	
C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C	61997541	YOBKNLPGHFIFPD-NSVLHPQCSA-N	435.568	2.965	30	40	IFEB	
CCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(C#N)cc1	72300868	BIGJSBDTRNXCJM-UHFFFAOYSA-N	433.917	2.899	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1	101314113	XNIUUHWTDJCDGW-FZVFMAQTSA-N	448.541	2.674	30	40	IFEB	
CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OC	408928858	FKCMVXYLVZSIEQ-VTKQNTJFSA-N	443.319	2.932	30	40	IFEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCOC)c3c(CC)cccc23)C1=O	409136862	YQBJLZWUDXZSDU-PDGQHHTCSA-N	425.510	2.636	30	40	IFEB	
C/C=C/Cn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	2305938	GQDDPRNSWSTIRY-TUJMHWHJSA-N	443.305	2.833	30	40	IFEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1	19999674	GTXKSZOMXBALCK-OAQYLSRUSA-N	440.496	2.897	30	40	IFEB	
COC(=O)c1ccc(S(=O)(=O)NCCNc2nc3c(C)c(C)ccc3cc2C#N)cc1	20151374	VDKPGHCXCGIYCD-UHFFFAOYSA-N	438.509	2.900	30	40	IFEB	
Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1	20310469	FPROYGIAMMHISO-JOCHJYFZSA-N	436.508	2.920	30	40	IFEB	
N#Cc1ccc(OCCOC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1	25169877	IFNASPAUTUSEHG-KRWDZBQOSA-N	432.473	2.720	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1	101300323	HMUDZNXMYCOGQN-SCQYRGFBSA-N	434.514	2.678	30	40	IFEB	
COc1cc(/C=N/O)cc(I)c1OS(=O)(=O)c1ccccc1	409065029	GSHKTYSPEBENCT-CXUHLZMHSA-N	433.223	2.876	30	40	IFEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1ccc2c(c1)OCCO2	3458080	ZWHRDPSGZUNOFF-UHFFFAOYSA-N	429.498	2.961	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)[C@@H]1CCCO1	9580217	WNIARNRLBVSFSA-ZGEZHBPMSA-N	435.354	2.774	30	40	IFEB	
COc1ccc(Cc2n[nH]c(N/N=C/c3ccc(Br)cc3)nc2=O)cc1OC	13638722	PLGVUVLEIQUTQE-SRZZPIQSSA-N	444.289	2.981	30	40	IFEB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cccc(C#N)c1	36240938	KDSSGWPUASZVKU-APPDUMDISA-N	443.308	2.636	30	40	IFEB	
C=CCn1c(SCc2nnc(-c3cc(C)oc3C)o2)nnc1[C@@H]1CCS(=O)(=O)C1	89582228	SEMLNJADADIPEE-CYBMUJFWSA-N	435.531	2.918	30	40	IFEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/N=N/c2ccccc2)cc1	95857966	WNJYIBMKWBJCBD-FMQUCBEESA-N	441.531	2.861	30	40	IFEB	
C/C=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118921242	GLHQLZDGJTWNGA-NGOIBEICSA-N	430.541	2.909	30	40	IFEB	
C=C(C)CN(CC)C(=O)C1CCN(C(=O)[C@@H](C(=O)c2ccccc2)n2ccccc2=O)CC1	199426791	IITHFUJLJHLWBT-HSZRJFAPSA-N	449.551	2.936	30	40	IFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC#N	409402385	FAFHPOYOKALKNS-GNTOHDJUSA-N	444.285	2.891	30	40	IFEB	
Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2)n1	3420819	VHOYQKHJEAUOPK-UHFFFAOYSA-N	449.536	2.508	30	40	IFEB	
COC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)CC1	8834442	PUKHCRRUJLXFBD-IBGZPJMESA-N	443.507	2.943	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1	9134910	PEOLIDOGFGUGFO-MMCXBBQTSA-N	448.541	2.788	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1	9240377	IBAWAKUHKRWRDI-NHFXJNLRSA-N	439.468	2.977	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1	12758995	DBEZGYZOVFRAEF-OAQYLSRUSA-N	438.480	2.606	30	40	IFEB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@@H](C)COC)C1	102691345	VRNMYRSDOYQESS-ULQDDVLXSA-N	440.500	2.595	30	40	IFEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[N+](=O)[O-])CC[C@@]43C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118921740	RJAUVGPQRJIERL-QYHXECSCSA-N	433.501	2.999	30	40	IFEB	
CCOC(=O)COc1ccccc1[C@@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CC(C)(C)C2	818767	WGFYJVSZQIJCEV-SFHVURJKSA-N	429.469	2.729	30	40	IFEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1	2657430	ABTVJGZQQOTBTR-IBGZPJMESA-N	431.466	2.549	30	40	IFEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	3636378	PTVKZFJGQGPUGM-LJQANCHMSA-N	430.482	3.000	30	40	IFEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	9580070	VGBGGHOZOIXJBL-DJCGZYENSA-N	436.555	2.987	30	40	IFEB	
C=CCn1c(S[C@@H](C)C(=O)c2ccc(NC(C)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	12811606	MRYXCNCVOYVBBK-XJKSGUPXSA-N	448.570	2.688	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)c1	13176285	SRXUFPVRMLGELQ-MFHOCOOASA-N	443.594	2.905	30	40	IFEB	
O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)F	2684900	CVSQCJRLWHFFAM-UHFFFAOYSA-N	427.250	2.831	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1	9409484	ZILQAZFWJAACNF-ZSBAHVMLSA-N	430.551	2.649	30	40	IFEB	
COc1cccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9447061	PWUHOAARLAHRDH-FWRKBDRZSA-N	434.514	2.678	30	40	IFEB	
COc1cccc(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9580120	QCDVEZLSLHNPQJ-IBSNTXEOSA-N	446.550	2.548	30	40	IFEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCC(=O)NC1CCCCCC1	18760060	LERLTJYSJNFMST-XMMPIXPASA-N	439.512	2.534	30	40	IFEB	
CC1(C)Cc2cccc(OCC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c2O1	34886069	NZKOLXMMNBOYNG-UHFFFAOYSA-N	443.525	2.888	30	40	IFEB	
CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c2c1	36366455	HMCMSKVRQJFANN-NRFANRHFSA-N	446.511	2.977	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC	95915240	ULZQMLXVJQUVCC-AQJJMAKXSA-N	446.550	2.548	30	40	IFEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101311553	YTJDQLNJHNGXSL-WBWGMUNBSA-N	435.340	2.990	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	9448494	FSNVEWXSIOZVMV-RXIYKJSJSA-N	444.578	2.794	30	40	IFEB	
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1C(=O)c1ccc(C#N)cc1	12530278	FJBDXLIYLAZVJD-NRFANRHFSA-N	430.464	2.552	30	40	IFEB	biogenic,in-vitro
CCN(CCNS(C)(=O)=O)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2C)c(C)c1	16678681	UOFMHFWNEYTYJW-FLFQWRMESA-N	441.557	2.866	30	40	IFEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O	19291166	RRKOWPIZWSQCLR-OAQYLSRUSA-N	429.524	2.811	30	40	IFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCCN3CCOCC3)c(=O)oc2c1C	20758897	XGQXTVZGVQQYFX-UHFFFAOYSA-N	428.529	2.746	30	40	IFEB	biogenic
CCC[C@@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	36377945	VOVIALXJUBGFJZ-MOEZGEHJSA-N	430.541	2.717	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1C	102876346	GWGAZGZZAIXAMD-ASBZNUFUSA-N	446.463	2.830	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1)[C@H]1CCCO1	105350011	XEVILXMDARFIPW-JGPPNWPKSA-N	435.354	2.774	30	40	IFEB	
COc1ccc(S(=O)(=O)Oc2ccc(C)cc2/C=N/N=C2/NC(=O)[C@@H](C)S2)cc1	2158179	SLVUBFKFXXTVPX-AYPRBGQRSA-N	433.511	2.713	30	40	IFEB	
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	4340387	VOVIALXJUBGFJZ-USZLRQLASA-N	430.541	2.717	30	40	IFEB	biogenic
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C	4454146	UYDSZLJNLVFBAW-DCPHZVHLSA-N	427.497	2.798	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	9488381	FVYWXXREUUDIST-UULIHBGTSA-N	437.852	2.874	30	40	IFEB	
Cc1nc(N2CCN(CC(=O)NCCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	13607278	YYNQTIVBENPYHT-UHFFFAOYSA-N	447.583	2.594	30	40	IFEB	
CCCn1nc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)ccc1=O	14677721	BYPTWDHBSVSBIS-UHFFFAOYSA-N	447.495	2.787	30	40	IFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	19861538	PHLACLYELRURET-RUZDIDTESA-N	449.482	2.652	30	40	IFEB	
COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(C#N)cc3)NC(=S)N[C@@]2(O)C(F)(F)F)cc1	28467098	VABPXYAAUKEZDI-FCEWJHQRSA-N	435.427	2.836	30	40	IFEB	
N#Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1	57485997	WHPGUCXMNPGMAO-UHFFFAOYSA-N	434.452	2.922	30	40	IFEB	
C=C1CC[C@H]2[C@@H](CN3CCN(C(=O)c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H]1O[C@]12C	100768709	AQKVTOZBUQIDGD-YVKANPAYSA-N	436.552	2.746	30	40	IFEB	biogenic
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCn2ccnc2)cc1	102741736	PWPRDWWORAHHCH-JBCNATCCSA-N	449.511	2.754	30	40	IFEB	
N#Cc1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)c1	8299960	MPGOBXNCXZQPTR-RAUXBKROSA-N	448.508	2.845	30	40	IFEB	biogenic,in-vitro
C=CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1[nH]cnc1C(=O)Nc1ccc(C)cc1	8695034	UJAPKKQFQKNTKN-AQZKKQPLSA-N	425.470	2.776	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20218892	RFFCRMYNEHOUMX-UVIRAJKCSA-N	438.480	2.598	30	40	IFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312931	DXRZTGNVBZUIHJ-QZDOXPCSSA-N	430.551	2.984	30	40	IFEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1	3281664	KQSUHQFEDXSJLU-UHFFFAOYSA-N	431.539	2.909	30	40	IFEB	
COc1ccc(NC(=O)COc2ccccc2C#N)c(S(=O)(=O)N2CCCCC2)c1	3300897	CGRHCGBOOUYBBI-UHFFFAOYSA-N	429.498	2.759	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9452904	ABCOIBKXAHBHQV-DQBSXFRDSA-N	430.551	2.929	30	40	IFEB	
COc1ccc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c(OC)c1	12661786	TZCNUODEXOFYCA-ZVWIGDQWSA-N	432.480	2.661	30	40	IFEB	biogenic
Cc1nn(CC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c(=O)c(C#N)c1C	12753834	UZPUUKPDTCBQAO-GOSISDBHSA-N	432.480	2.873	30	40	IFEB	
C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCC3	12927361	QQASTTZMLFAHBG-UHFFFAOYSA-N	425.535	2.786	30	40	IFEB	
CCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1	13801505	GRZDORVAEBLMSC-UHFFFAOYSA-O	442.904	2.675	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1	102742672	BRTURXASRHZFJG-YDJIHCHBSA-N	436.443	2.938	30	40	IFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1cc2ccccc2o1	102883509	JHJLVAAHOQHTKN-JBCNATCCSA-N	433.464	2.582	30	40	IFEB	
N#Cc1ccccc1NC(=O)/C(=N/N)[C@@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21	104291041	IJLCEOMLHZLXON-LYFHNYIKSA-N	439.431	2.617	30	40	IFEB	
N=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)c1nonc1N	2200016	KMJWINICBKDSLK-ZVBGSRNCSA-N	429.234	2.583	30	40	IFEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1	5074867	RFIVYKZVAUBHIB-WYWXSHKMSA-N	448.500	2.562	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	9580533	MNYIMFIXJMNPHN-WLSHBCHJSA-N	430.551	2.929	30	40	IFEB	
O=C(COC(=O)c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13134272	DNRGCUFATUZTCG-UHFFFAOYSA-N	435.889	2.606	30	40	IFEB	
COc1cc(/C=C2/SC(=S)N(/C=C3\C(=O)C=C(C)OC3=O)C2=O)cc(OC)c1OC	17223286	OTFUGQJRYJEDLQ-JWSKOIFUSA-N	447.490	2.827	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32508418	MAAYRFWESPTCEN-YTCPRFGJSA-N	430.551	2.848	30	40	IFEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccccc2Cl)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102617720	HKWKGZJVFBQBGS-GHNGSUTGSA-N	446.843	2.679	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	8860044	VUWXHLRWPJWFPA-QFIPXVFZSA-N	449.507	2.557	30	40	IFEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1[C@H]1CCS(=O)(=O)C1	12764006	OELCMWPRPNLZOH-HOCLYGCPSA-N	448.570	2.688	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	13692525	DXOCPRCEXJDYSO-HXUWFJFHSA-N	426.517	2.576	30	40	IFEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1	16806301	REQMCDIDGJIOJV-OAQYLSRUSA-N	440.496	2.979	30	40	IFEB	
COc1ccc(/C(=N/CCc2c[nH]c3ccccc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1	16957098	SCBDTYDNKBMPHX-DAFNUICNSA-N	432.480	2.875	30	40	IFEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)cc(OC)c1OC	102707168	ZVPUVFMYNMDRPY-GHNGSUTGSA-N	447.871	2.780	30	40	IFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1	102931346	BCCVOQYGVCSTBJ-HVESIFNPSA-N	443.525	2.530	30	40	IFEB	
CCCCCCCCCC[S@](=O)C[C@@H](CO)NC(=O)/C=C\c1c(C)nc(O)nc1O	104190837	WEIMMLJFQRUMOU-OMYHXEGJSA-N	441.594	2.576	30	40	IFEB	
O=C(O)COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	409102326	RYGFCCHQLGAEOB-REZTVBANSA-N	442.169	2.504	30	40	IFEB	
CC(=O)Nc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1	9118029	WXBWIPPQZYMAQB-LJQANCHMSA-N	429.480	2.866	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1ccc(Cl)cc1Cl)C1CC1	9486447	VYYWZNBJTXOEIM-HOZUZHOUSA-N	432.354	2.834	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(O)c2)cc1OC	20231337	ZQTGCWRXNNPCFU-NRFANRHFSA-N	440.496	2.939	30	40	IFEB	
C=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2CCc2ccccc2)CC1	22929948	TZKYOVRCPPYFFK-DEOSSOPVSA-N	448.571	2.826	30	40	IFEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301908	BTQHSDWWVSSIBJ-RRQHQGNBSA-N	432.542	2.974	30	40	IFEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	408800035	NAVISNBWHNUWOL-OQLLNIDSSA-N	426.812	2.733	30	40	IFEB	
CC1(C#N)CCN(c2nnc(-c3ccc(-n4cnnn4)cc3)n2C[C@@H]2CCCCO2)CC1	559227343	QJLSNZKQMIQDAO-IBGZPJMESA-N	433.520	2.620	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1	1236862	NAIYQJQKOIZVKR-FQEVSTJZSA-N	442.899	2.956	30	40	IFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	9271386	WIASMTXECIWFKV-QGZVFWFLSA-N	443.525	2.686	30	40	IFEB	
N#Cc1cccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3CO)cc2)c1	72321261	XVQBPXVKMAZZHS-ISKFKSNPSA-N	442.475	2.667	30	40	IFEB	biogenic,in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	102864907	WLBNDGDFHJLZME-NHFXJNLRSA-N	439.468	2.895	30	40	IFEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O	409126439	OBKNCAODLDNNCB-GZTJUZNOSA-N	425.416	2.931	30	40	IFEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OCC	409136521	XBRCZCZRBYYNOA-VGOFMYFVSA-N	440.271	2.981	30	40	IFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)OC(C)C	409405560	OKVZXDOWWAEWDE-SNHGZMDHSA-N	426.469	2.557	30	40	IFEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc([N+](=O)[O-])c1	1884031	OGJZVEJPVZHPFV-WYMPLXKRSA-N	443.423	2.731	30	40	IFEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc12	2256678	SFQDFPKWDXEBOV-VULFUBBASA-N	432.484	2.824	30	40	IFEB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(/C=C/C(=O)c3ccccc3)CC2)cc1	3369938	DMDAMQUOIRJVOA-OUKQBFOZSA-N	428.510	2.566	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1ccc(Cl)cc1Cl)C1CC1	9486448	VYYWZNBJTXOEIM-MXKUEDKJSA-N	432.354	2.834	30	40	IFEB	
N#Cc1ccccc1CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1	13141200	WNZYBGCUADDWIB-UHFFFAOYSA-N	442.522	2.921	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	16737090	QRBSFIPIDNYCCG-IBGZPJMESA-N	442.424	2.837	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1	101316121	COIRAZHAZULBNA-LIUKBUMOSA-N	443.496	2.967	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)s1	102862333	UDTWDHJQEOYAFT-GHNGSUTGSA-N	445.516	2.653	30	40	IFEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OC	408728171	IQDOCRZHPZRIKU-PTBJXPHRSA-N	431.286	2.997	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3cccc(Cl)c3)CC2)cc1	14242540	ZXQOEBQEMVKVIY-UHFFFAOYSA-N	431.945	2.971	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	15894374	ALRTVVBESAYMHI-JSYKFMEYSA-N	434.514	2.895	30	40	IFEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCCN3CCOCC3)c(C)c12	20621892	FAZXZGTVANMNAB-UHFFFAOYSA-N	428.529	2.746	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccnc1	72191599	PDWUJUBCJQJYSS-UHFFFAOYSA-N	426.477	2.659	30	40	IFEB	
Cc1ccccc1-n1c(=O)/c(=C\c2ccco2)s/c1=C(/C#N)C(=O)Nc1ccccc1	101069039	KVPPODXULKMOJI-TVDLNIMFSA-N	427.485	2.942	30	40	IFEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O	408734728	CQNGHXOATCSLNR-GXDHUFHOSA-N	438.352	2.943	30	40	IFEB	
O=C(CCc1nc(-c2ccccc2)no1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36442616	AYSZOXRBGBIYMR-UHFFFAOYSA-N	439.497	2.779	30	40	IFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101309913	DDEYLNXZTKOVSD-MVWSPQEZSA-N	430.551	2.984	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	102669465	UZVBONSAXQMDMH-ZRFXMRQPSA-N	434.514	2.678	30	40	IFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCC(=O)OCC)S1	409089439	JECRRSBLMJMLHL-VBKFSLOCSA-N	447.509	2.976	30	40	IFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1O[C@H](C)C(=O)OC	409404744	LYDBCKFIYFSKGH-NPACWLSJSA-N	438.480	2.505	30	40	IFEB	
Cc1sc2nc(CS[C@@H](C)C(=O)NCCNc3ccc(C#N)cn3)[nH]c(=O)c2c1C	12973565	DXNZJJQUBMLKNA-ZDUSSCGKSA-N	442.570	2.718	30	40	IFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1	13726752	UCWPAPRLJNJMLS-LJQANCHMSA-N	446.500	2.806	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	18055694	RMTIAZBHHSEAFY-JPJOULJCSA-N	429.469	2.577	30	40	IFEB	
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OS(=O)(=O)c1ccccc1	409072519	VTKOWSZWGGSLIR-UHFFFAOYSA-N	446.477	2.921	30	40	IFEB	
CC(C)c1nc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	6764623	MUXDQXYJOGUTFY-UHFFFAOYSA-N	425.577	2.672	30	40	IFEB	
O=C1CCCC2=C1[C@@H](c1ccccc1)n1c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c1=O)=N2	8433060	PPDJWJDBXCCVRO-UBXANZILSA-N	431.473	2.877	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	9185679	VLHHLZJMMIPUGH-JBCNATCCSA-N	440.471	2.588	30	40	IFEB	
COc1ccc(/C=N\N=C2/S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1OC	13151572	OVDZYPQEKHJBIV-GOFMHPDUSA-N	429.454	2.723	30	40	IFEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCN(C)C	20219245	SJDFHSZTXHIGKO-NRFANRHFSA-N	438.480	2.606	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1	223037622	JVDGTVIGKJWCCF-LLVKDONJSA-N	428.561	2.618	30	40	IFEB	
COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409341730	FHPJSZIXEGRWMI-LLVKDONJSA-N	431.832	2.587	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	13555298	GMXGKUIUZPUYLI-PTXCTAAKSA-N	430.551	2.751	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1	13556944	IGPVIQBUMPLRSZ-JGNZBCPXSA-N	443.594	2.905	30	40	IFEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccnc1	72191612	ROHVVSPECCUSID-UHFFFAOYSA-N	440.504	2.702	30	40	IFEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101299875	AVBSOGSGJRMHHK-QSDHIIRHSA-N	429.567	2.597	30	40	IFEB	
COc1ccc(Cn2c(N)c(S(=O)(=O)c3ccccc3)c3nc(C#N)c(C#N)nc32)cc1	1907170	WJQYQYRKXSUYRB-UHFFFAOYSA-N	444.476	2.647	30	40	IFEB	
CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(Cl)c(Cl)c1	8686392	SHYFJMRMOTUTMX-LXGFNABISA-N	448.306	2.731	30	40	IFEB	aggregator
COc1ccc(N2/C(=N/C(=O)[C@H](C)Oc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9579481	JOUVMXMFQXLNKZ-PNAOSSHLSA-N	446.550	2.764	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1	13593599	ZILQAZFWJAACNF-DQBSXFRDSA-N	430.551	2.649	30	40	IFEB	
CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)N(CCC#N)c1ccc(F)cc1	14634151	YZFWDCBHMCSNCV-UHFFFAOYSA-N	432.525	2.530	30	40	IFEB	
O=C(NCCc1ccccc1)c1ccc(Cl)c(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1	67342110	YRJIDCOGLMPSQF-QZTJIDSGSA-N	449.985	2.802	30	40	IFEB	
N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccn3)cc2)cc1	67896723	QYFLKOPDDTYPDR-ISKFKSNPSA-N	442.475	2.667	30	40	IFEB	biogenic,in-vitro
C=CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21	100874667	SGBNYFARFGXXGU-UZYVYHOESA-N	430.536	2.887	30	40	IFEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311072	ZYXNUOOAIYOQDR-VDJZKRNCSA-N	442.868	2.607	30	40	IFEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1	102705172	ZILQAZFWJAACNF-NJOYMBDGSA-N	430.551	2.649	30	40	IFEB	
C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)NC1(C#N)CCCCC1	9011452	GYKWPOWFYJJOQQ-HNNXBMFYSA-N	449.463	2.964	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)s1	9223352	OVHHYWSLXDVLMZ-LBPRGKRZSA-N	428.536	2.747	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9452911	ABCOIBKXAHBHQV-ZPTLURPKSA-N	430.551	2.929	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1ccc(Cl)cc1Cl)C1CC1	9486444	VYYWZNBJTXOEIM-NKYFYNPLSA-N	432.354	2.834	30	40	IFEB	
N#Cc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	12562235	NIWQIMRRPLRRTB-UHFFFAOYSA-N	434.521	2.656	30	40	IFEB	
C=C(C)[C@H]1Cc2c(cc(O)c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	14829208	JCJPVNDLAAXNEX-NTDBCUBYSA-N	426.421	2.513	30	40	IFEB	biogenic,in-vitro
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101311554	YTJDQLNJHNGXSL-PTTFWAKNSA-N	435.340	2.990	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2OC)cc1	102627192	RPKFLRWOSPETBO-JBCNATCCSA-N	441.480	2.525	30	40	IFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21	989398	QFPKHLVAQDYKAE-VWLOTQADSA-N	444.443	2.738	30	40	IFEB	biogenic
CCCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	12558776	FOJVWSJUUGALJV-ZVHZXABRSA-N	432.484	2.858	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c(OC)c1	13692760	PDQRAPUNCHVUPF-NRFANRHFSA-N	448.479	2.964	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(F)c2)cc1	18228661	SVDXQRDUGHOGQM-UGJKGHESSA-N	434.514	2.678	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)[C@H]1CCCO1	105348117	OVKZVYYHRRGHMQ-OYCKNUKDSA-N	435.354	2.774	30	40	IFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	9458068	TUPMFZZNMHTJTM-FQEVSTJZSA-N	425.437	2.778	30	40	IFEB	
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O	9961671	URUDZZQQKPQMHC-UHFFFAOYSA-N	440.500	2.911	30	40	IFEB	
COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	10542615	YKXKDDODUMGCOJ-UHFFFAOYSA-N	439.537	2.947	30	40	IFEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	13029642	VHUBYEFFFHIHGT-XAYXJRQQSA-N	441.491	2.997	30	40	IFEB	
COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)cc1	13388808	LJYHIECXNMNZEC-PFONDFGASA-N	449.897	2.620	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)c(OC)c1	13734913	SACSHUWPAFQQAR-FQEVSTJZSA-N	425.485	2.629	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)c(O)c1	20309608	NRSISNHIAAGCQN-HXUWFJFHSA-N	426.469	2.549	30	40	IFEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c1	25963740	ARPUDISVJVYDCB-FQEVSTJZSA-N	444.447	2.786	30	40	IFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br	409139847	CDPCDYBRBRYOQZ-OAHLLOKOSA-N	438.274	2.931	30	40	IFEB	
COc1cc(/C=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)ccc1OC(C)=O	8872939	WRQBTPZPIXHMPY-ZVHZXABRSA-N	435.488	2.930	30	40	IFEB	
Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	101310674	BKXYQYVGRQVFFG-QZDOXPCSSA-N	430.551	2.984	30	40	IFEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318129	NUPXXMIOKWNTNZ-YTCPRFGJSA-N	430.551	2.984	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1OC	102738681	VZWMBZYXQJUWFQ-YDJIHCHBSA-N	428.460	2.826	30	40	IFEB	
CC(=O)OCC(=O)[C@]12N=C(C)O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C	253534626	FBHSPRKOSMHSIF-FIGSMAHISA-N	441.524	2.563	30	40	IFEB	
CSCC[C@H](C(=O)Nc1nc2ccc(C#N)cc2[nH]1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O	1543403523	ARKNEZQOTJXMBF-CKEIUWERSA-N	425.514	2.670	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C(=O)O)nnc12	3325181	DJGMDRVQRUFPHY-UHFFFAOYSA-N	435.465	2.659	30	40	IFEB	
CO/N=C1/c2sccc2[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O	8665763	JDHFUGJVMSDXFK-FJAPVNEESA-N	445.541	2.766	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(F)cc2)cc1	13127480	VKPFZNOZNKUKLT-HXUWFJFHSA-N	429.444	2.812	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)cc2)cc1	13556655	UXQYHGFROMJCGB-NJOYMBDGSA-N	446.550	2.548	30	40	IFEB	
CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@H](C)O[C@H](C)C2)SC1=S	17920480	LCVHPNJIIRWQQB-DVESDOJUSA-N	446.598	2.790	30	40	IFEB	
C[C@H]1CCc2ccccc2N1CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	25411296	ADWTXGRJFCAYKS-INIZCTEOSA-N	426.542	2.937	30	40	IFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)S1	409090372	PFJKEUPJLIBIMS-VBKFSLOCSA-N	430.482	2.945	30	40	IFEB	
COC(=O)[C@H](C)Oc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409361606	DISRKYRDRQELQT-NSHDSACASA-N	446.257	2.687	30	40	IFEB	
COC(=O)c1sccc1S(=O)(=O)NCC#CCOc1cccc(C(F)(F)F)c1	90610486	HJUWOWGRFSHFKR-UHFFFAOYSA-N	433.429	2.914	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	102864908	WLBNDGDFHJLZME-YDJIHCHBSA-N	439.468	2.895	30	40	IFEB	
Cc1nnc(S)n1/N=C/c1cc(Br)cc(I)c1O	408857298	FSCNFFFGUGSCOF-YIXHJXPBSA-N	439.076	2.830	30	40	IFEB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(CC#N)c3ccccc23)C1=O	409232638	RXHGHUSUDASGAL-LDADJPATSA-N	429.436	2.705	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	9424024	FIDDSAUUYHELDM-GOSISDBHSA-N	446.843	2.835	30	40	IFEB	
C[C@H](CCc1ccccc1)NC(=O)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1	20354725	AGMBRVYXCZSWBT-YSGRDPCXSA-N	443.594	2.927	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	107944811	RMGWVPUCEBTLGP-HIZZYDJLSA-N	448.541	2.890	30	40	IFEB	
C=CCN(c1ccc(C(=O)NCc2nc(-c3ccc(OC)cc3)no2)cc1)S(C)(=O)=O	218393605	PPWQDCQFGAAHRP-UHFFFAOYSA-N	442.497	2.627	30	40	IFEB	
C#CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C1=O	409046776	LXYCECJBXRIOEK-BJMVGYQFSA-N	430.179	2.575	30	40	IFEB	
CN(Cc1cnc2n1CCOC21CCN(C(=O)Cc2ccc(C#N)cc2)CC1)CC1CC1	1565556278	AWHCRJKPSHSZPD-UHFFFAOYSA-N	433.556	2.687	30	40	IFEB	
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccccc1OC	2749164	SCTINJYZUGVYMP-UHFFFAOYSA-N	435.513	2.997	30	40	IFEB	
O=C(CSc1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	12915355	XGRCIIKSIPXNJG-UHFFFAOYSA-N	447.538	2.659	30	40	IFEB	
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@]2(C(=O)CO)O1	211836814	NTERSHSWHLAIHV-DMKDVKQNSA-N	428.525	2.925	30	40	IFEB	in-vitro
C=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)s1	225677077	LQCHRJJWDSLCGE-UHFFFAOYSA-N	428.561	2.620	30	40	IFEB	
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NCc4cccnc4)cs3)n2)C1	585294465	RRORFOWZTZINJQ-MRXNPFEDSA-N	434.529	2.705	30	40	IFEB	
N#CCCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(F)cc1	2617675	IAVJXEWWIQZCKT-UHFFFAOYSA-N	434.427	2.585	30	40	IFEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1	20265387	HNIWKJWYIXIZOX-OAQYLSRUSA-N	440.496	2.979	30	40	IFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302615	VYVDTADAMCBDTN-ANUZPMASSA-N	444.578	2.577	30	40	IFEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315390	NWFKIRPBGAVVHL-SJYAKKJOSA-N	448.541	2.544	30	40	IFEB	
CCOC(=O)C1=C(COC(=O)[C@H](C)Oc2ccc(C#N)cc2)NC(=O)N[C@@H]1c1ccccc1	9949337	YKNIZTHJAILBJW-YCRPNKLZSA-N	449.463	2.740	30	40	IFEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1	13691474	RPSAWIFNTSXLJL-IBGZPJMESA-N	446.887	2.852	30	40	IFEB	
Cc1ccc2cc(C#N)c(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc2c1	35310756	PHVVBRMJDFTAQA-UHFFFAOYSA-N	437.481	2.834	30	40	IFEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)N1	71283568	LSQDIWKOTVPBED-SWKNLOBNSA-N	433.390	2.521	30	40	IFEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC	102700483	IUSFZFOBVFULRE-JETITXFFSA-N	446.550	2.615	30	40	IFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	8817611	DMBDAPKBCVHERW-MRXNPFEDSA-N	430.486	2.808	30	40	IFEB	
COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC	44843787	YSFRAQXDEUCREB-MDZDMXLPSA-N	432.498	2.533	30	40	IFEB	
C=CCn1ncc(CN2CCC(c3nc4c(c(=O)[nH]3)CN(C(=O)CCC)CC4)CC2)c1C	72398995	ALCHDBMPSIPVRA-UHFFFAOYSA-N	438.576	2.525	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1	101305861	OUGHJTGHPSRKOV-AEZKDZDTSA-N	430.551	2.848	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101307026	MNYIMFIXJMNPHN-VAIHUBBGSA-N	430.551	2.929	30	40	IFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102699469	SIVHALNQXHBJHJ-HOGKFDNTSA-N	436.508	2.839	30	40	IFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(F)c1	102733581	QWQGPJRXOCNKDP-JBCNATCCSA-N	440.471	2.970	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	103730998	OGKDJDBZHHLSSU-YMYHBSLRSA-N	446.525	2.872	30	40	IFEB	
CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1	408961209	BIRMPUPROLWISG-IWNQXXOGSA-N	439.493	2.961	30	40	IFEB	
C(#CCN1CCN(c2ccccn2)CC1)COC1CCN(c2cnc3ccccc3n2)CC1	1889237080	HWWVNGTVIQEJGV-UHFFFAOYSA-N	442.567	2.836	30	40	IFEB	
O=[N+]([O-])c1ccc(N/N=C/Cc2nnnn2-c2ccc(I)cc2)cc1	8648626	OPOQSITWQNFIPD-LICLKQGHSA-N	449.212	2.816	30	40	IFEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCN(C)C)o3)cc2)CC1	12421242	APMGSOKZQKGSNW-UHFFFAOYSA-N	431.562	2.997	30	40	IFEB	
C/C(=N\OCC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1)c1ccc2c(c1)OCO2	12880215	AHFXNGIYGNIPRF-WYMPLXKRSA-N	436.367	2.939	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	13555447	QFKZLOCDASUUKS-PWQQTYEBSA-N	444.534	2.650	30	40	IFEB	
Nc1nc2n(n1)[C@H](c1ccc(OCC(=O)O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	18199139	DMJTZNQESRYNQY-CWTRNNRKSA-N	437.481	2.801	30	40	IFEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC#N	59139927	DQHNXBHFLAFWPI-UHFFFAOYSA-N	434.315	2.679	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)c1	102735884	KNYYOIVNTWGRKQ-YDJIHCHBSA-N	428.460	2.826	30	40	IFEB	
Cc1cc(I)cc(C)c1NC(=O)CSc1nc(=N)c(C#N)c[nH]1	408599100	DVFPTPMBGXXDOR-UHFFFAOYSA-N	439.282	2.713	30	40	IFEB	
CCCCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2cc(S(N)(=O)=O)ccc21	6147729	CMLYPFMKPRAALU-UHFFFAOYSA-N	449.602	2.919	30	40	IFEB	
N#CCCN(C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2	9584015	DKRIAYAEUKXMJG-XVNBXDOJSA-N	436.420	2.690	30	40	IFEB	
CC(C)N(C(=O)C[N+]12CC[N+](CC(=O)N3C[C@@H](C)C[C@@H](C)C3)(CC1)CC2)c1ccccc1	13129811	FHIIOPFEBJYGSW-KUKIJGICSA-N	442.648	2.593	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	13567993	GKONDRLBMCUNPO-UOXRKKOCSA-N	441.480	2.982	30	40	IFEB	
C=CCN1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S	33436243	KXRKXTBCIBJDFY-LUYJPIOASA-N	442.566	2.981	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318778	NTLHBBKKVOGTTP-QNWGQDPCSA-N	434.514	2.678	30	40	IFEB	
CCOC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409357956	SIEGZLQZWVNUAI-UHFFFAOYSA-N	446.257	2.689	30	40	IFEB	
Cc1ccc(N=NC2=C3C=CC(=S(=O)(O)O)C=C3C=C(S(=O)(=O)O)C2=O)c(C)c1	409415836	UUBQQYRZCKPXCK-UHFFFAOYSA-N	436.467	2.895	30	40	IFEB	
COC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	524731469	ZGLNIUIZMGVKCX-WRDGEJPTSA-N	439.464	2.845	30	40	IFEB	biogenic
COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O	3646370	ZAYVYPOSSSOHSY-QGZVFWFLSA-N	433.439	2.877	30	40	IFEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	8974531	ZYXNUOOAIYOQDR-YDGRJCAWSA-N	442.868	2.607	30	40	IFEB	
C=CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	9260231	UOJRQLZPVXVSKB-UHFFFAOYSA-N	425.304	2.621	30	40	IFEB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	19633679	MPJWAENIKSSUAQ-HXUWFJFHSA-N	441.484	2.763	30	40	IFEB	
N#Cc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1	32904517	AEERUWGBQYBPOQ-UHFFFAOYSA-N	433.449	2.781	30	40	IFEB	
N#Cc1cccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)c1	57473329	KXGLDACBZHVLOE-UHFFFAOYSA-N	430.489	2.978	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	101309626	OASJGAIEBFYNFZ-JKMQAQIISA-N	434.583	2.523	30	40	IFEB	
C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O	1771591530	XJRUWGFZGQNPPD-UHFFFAOYSA-N	431.496	2.932	30	40	IFEB	
O=C(COC(=O)c1cccs1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	13133391	OGFJNSUANXZWOE-UHFFFAOYSA-N	435.527	2.794	30	40	IFEB	
O=[N+]([O-])c1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1	13152003	PMFRJFCVYBECRF-HZHRSRAPSA-N	434.460	2.675	30	40	IFEB	
O=C(/C=C\c1ccccc1)Cc1nc2nnc(NC(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O	17143037	ZQYLIVXSAVZSMJ-WDZFZDKYSA-N	449.858	2.935	30	40	IFEB	
N#Cc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)cc1	38487385	HCCVNJPARYKUCN-UHFFFAOYSA-N	443.854	2.974	30	40	IFEB	
O=C(NC/C(O)=N/c1nc(C(F)(F)F)n[nH]1)N1CCN(c2ccc(Cl)cc2)CC1	72401852	BYUOMZVKPCZSGE-UHFFFAOYSA-N	431.806	2.597	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	104210287	NFXUQNFKGKWLBG-YDJIHCHBSA-N	428.460	2.826	30	40	IFEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1	1575614	NGPYZQVKGHLXAL-ROUUACIJSA-N	440.539	2.962	30	40	IFEB	
COc1cc2[nH]c3c(=O)n(/N=C/c4cc(OC)c(OC)c(OC)c4)cnc3c2cc1OC	2121465	ICKHGMYOIAHKNT-YSURURNPSA-N	438.440	2.803	30	40	IFEB	biogenic
N/C(COc1ncn(-c2ccccc2)n1)=N\S(=O)(=O)c1ccc(Cl)cc1Cl	15953343	ITQAUMPSDDREDA-UHFFFAOYSA-N	426.285	2.699	30	40	IFEB	
C#CCOc1ccccc1CN1CCN(c2c(F)cccc2[C@@H](O)c2nccn2C)CC1	72340629	MUIKIJCOXUSUPO-XMMPIXPASA-N	434.515	2.975	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1	103880771	RNRLSBKZCQPTKQ-YDJIHCHBSA-N	427.453	2.781	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C)cc2)cc1	9243615	CEIWCEBCUAPZRE-OAQYLSRUSA-N	425.481	2.981	30	40	IFEB	
N#Cc1cc(C#N)c(SCC(=O)OCC(=O)c2ccc(Br)cc2)nc1N	18227566	MGRBNFLVFGQNRK-UHFFFAOYSA-N	431.271	2.688	30	40	IFEB	
CCN(CC)C(=O)CSc1nnc(SCC(=O)NC2(C#N)CCCCC2)s1	29790610	YFRJDIBYSGPQLC-UHFFFAOYSA-N	427.621	2.933	30	40	IFEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC2CN(C(C)=O)C2)ccc1Cl	78966558	WVJOURRZVXKYSS-UHFFFAOYSA-N	447.944	2.682	30	40	IFEB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C/c1ccc([N+](=O)[O-])o1	102230326	NSTGRFUXFDPODG-XSFVSMFZSA-N	436.490	2.806	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	102596661	UZVBONSAXQMDMH-RQIDFLJBSA-N	434.514	2.678	30	40	IFEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)cc(OC)c1OC	9410801	MAIXGRXBRMYNCH-GOSISDBHSA-N	447.871	2.936	30	40	IFEB	
C=CCN1CCC[C@@]2(CC1)CN(C(=O)C[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	72394473	YUZAXPMNNORLPL-WMZHIEFXSA-N	432.586	2.643	30	40	IFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)Nc1ccc(Br)cc12	850195	ICFHTYYNVQGONA-FQEVSTJZSA-N	447.285	2.656	30	40	IFEB	
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	2249553	TWPKALKFWOLMHP-NXUGVVLJSA-N	430.468	2.663	30	40	IFEB	
Cc1c(/C=N/c2ccc(S(=O)(=O)CCO)cc2)c(O)n2c(nc3ccccc32)c1C#N	6181195	BIVFUCQHGNGMNS-ZMOGYAJESA-N	434.477	2.890	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1	9510392	VGRCMWDUSCYTCW-VMDIXPSDSA-N	444.578	2.577	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	13556947	KBDOTTHLMPNWRQ-YGISSUBXSA-N	444.578	2.577	30	40	IFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccnc4)n(Cc4ccco4)c3nc12	31936851	VPVCGVHLOANEMO-SGWCAAJKSA-N	436.431	2.607	30	40	IFEB	
CCOC(=O)c1sc(N)c(C#N)c1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1	40057170	SPNLJIPZTUBXHD-UHFFFAOYSA-N	432.933	2.990	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)cc1	101314584	NGCHLIXWYRLESD-YMYHBSLRSA-N	448.541	2.987	30	40	IFEB	
CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(OCC(N)=O)c1	409403100	GXDNWGGCLGLMQG-UHFFFAOYSA-N	441.491	2.876	30	40	IFEB	
CSCC[C@H](C(=O)Nc1nc2ccc(C#N)cc2[nH]1)N1C(=O)[C@H]2CCCC[C@H]2C1=O	1543403525	ARKNEZQOTJXMBF-JKIFEVAISA-N	425.514	2.670	30	40	IFEB	
N#CC1(c2nc3ccccc3o2)C(=O)C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=O	1624379	ZRCMNVCWZMGSFP-UHFFFAOYSA-N	428.187	2.608	30	40	IFEB	
CCN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	8396193	ZZYDNTMHJLFGCZ-KRWDZBQOSA-N	441.465	2.776	30	40	IFEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCOCCO	8438670	DAOFUPZOYFRUIZ-LJQANCHMSA-N	431.872	2.936	30	40	IFEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	9187237	NIYTZZUAUHJQEA-LCJLFDQKSA-N	442.868	2.607	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Br)cc1)c1ccco1	9459316	CZGDGLWBQUKVGJ-MRXNPFEDSA-N	436.258	2.629	30	40	IFEB	
COCCCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N\S(=O)(=O)c1ccccc1	12438262	QKSHOVWCXNOZEK-RTPYTOBHSA-N	448.522	2.796	30	40	IFEB	
CCCCn1cc[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	13477467	BZCGWZZKBUVMFY-UHFFFAOYSA-O	436.513	2.802	30	40	IFEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	14252360	RVYRPLZJTQLYCK-GOEBONIOSA-N	448.570	2.688	30	40	IFEB	
COc1ccc(CCN2C(=O)C[C@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OC	100308238	GBNDADKKVZCDAO-GOTYSUTNSA-N	431.489	2.893	30	40	IFEB	
COC(=O)c1ccc(/N=C2/S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1	100570198	ADOGPUFGFUQERC-IPVOUAOMSA-N	425.510	2.784	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1cc2ccccc2o1	102498452	LTGUQXADUPIXLI-HOGKFDNTSA-N	447.491	2.972	30	40	IFEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCC#N)C2=O)o1	108089605	JWGMDDQWFBOFSK-ZSOIEALJSA-N	445.815	2.723	30	40	IFEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409064177	BZWHWTHDJIVKDC-UHFFFAOYSA-N	437.408	2.660	30	40	IFEB	
COC(=O)c1ccsc1-n1cc(C#N)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O	1394199	QLTZVESSXHDERZ-UHFFFAOYSA-N	435.383	2.786	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	8860043	VUWXHLRWPJWFPA-JOCHJYFZSA-N	449.507	2.557	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCc4sccc4C3)nnc12	14175279	ZXBYHAJSEBIJGU-UHFFFAOYSA-N	437.550	2.969	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	33834205	DTYKYOVCJZYUAE-VOZBZGINSA-N	428.441	2.771	30	40	IFEB	
CN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)CC1	36627788	OUDZQKATUGRMRL-UHFFFAOYSA-N	429.546	2.530	30	40	IFEB	
COC(=O)COc1cccc(/C(O)=N/S(=O)(=O)c2ccc(Br)s2)c1	83891314	LRFQVWKYWLGARH-UHFFFAOYSA-N	434.289	2.756	30	40	IFEB	
CCCCc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	100937063	LKOQVKSXEYLCFN-PAMSCFNVSA-N	438.571	2.886	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)cc2)cc1	101305511	VOWLSUKVCZQKBA-YTCPRFGJSA-N	430.551	2.848	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccnc2)/C1=C(O)\C=C\c1ccccc1	102674859	IDRWPOYCXUOIHA-OLGBENQWSA-N	433.508	2.782	30	40	IFEB	
C[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N/NC(=N)N[N+](=O)[O-]	408975500	LDNUNWVUXILLBK-JLXMYUAZSA-N	446.512	2.992	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(C(=O)OC)cc2)c([N+](=O)[O-])c1	9403013	GHIWKVYCLBWZNO-DEDYPNTBSA-N	434.474	2.858	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9448762	YMKSPBJHXBDBJS-DQBSXFRDSA-N	430.551	2.535	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20309738	ZXBJIAJUZSWRIU-OAQYLSRUSA-N	440.496	2.939	30	40	IFEB	
CN(Cc1ccccc1)c1nc2ncn(CC(=O)Nc3cccc(C#N)c3)c(=O)c2s1	67225818	CQFQIOOJONKITE-UHFFFAOYSA-N	430.493	3.000	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)c1	101300135	SRXUFPVRMLGELQ-LPDJZZSPSA-N	443.594	2.905	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1	101316118	COIRAZHAZULBNA-ZQBYOIRZSA-N	443.496	2.967	30	40	IFEB	
C=CCCO[C@@H](C)C(=O)N[C@@H](CNC(=O)[C@@H](C)OCCC=C)c1ccc2c(c1)OCCO2	108156335	PJLVUIRCCMPAFT-HBFSDRIKSA-N	446.544	2.694	30	40	IFEB	
O=C(C[C@@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1cccc([N+](=O)[O-])c1	2646648	PAUNPCOZQMFYCZ-INIZCTEOSA-N	428.426	2.614	30	40	IFEB	
COc1ccc(/C=C2/Oc3cc(OCC(=O)NCCCC(=O)O)ccc3C2=O)c(OC)c1	12890077	KWCJZEGJNAKJHU-KEBDBYFISA-N	441.436	2.680	30	40	IFEB	biogenic
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101317970	VGBGGHOZOIXJBL-FXENKHCOSA-N	436.555	2.987	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1F	102742788	GFINGEAUNYWPCQ-YDJIHCHBSA-N	436.443	2.938	30	40	IFEB	
CC(=O)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1	104308430	QJVGSUNXTXWUTB-ATJXCDBQSA-N	429.498	2.720	30	40	IFEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1F	409402526	FQGDUZFITLGJCZ-WWLNLUSPSA-N	433.439	2.984	30	40	IFEB	
COc1cccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(OC)c(OC)c3)NC2=O)c1	2730406	KRGMQGLRGQJYOZ-FNLSEGDXSA-N	442.497	2.663	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2Cc2c(F)cccc2Cl)n(C)c1=O	9464763	LXMBIZNJQRGSFC-LSFURLLWSA-N	446.895	2.782	30	40	IFEB	
CCOC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)c2C#N)C1	9596970	JWAJXMWMTYDJII-UHFFFAOYSA-N	447.538	2.719	30	40	IFEB	
CC[N+](CC)=C1S[C@H]2CS(=O)(=O)C(Br)(Br)[C@@]2(C)S1	16693666	OPFYWMWMGJWRJR-CBAPKCEASA-N	438.252	2.874	30	40	IFEB	
O=C1CS/C(=N/N=C2/S[C@@H](CC(=O)c3cccs3)C(=O)N2Cc2ccco2)N1	101113164	QMULPETUGHEDSU-XXADUYMVSA-N	434.524	2.548	30	40	IFEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCn1nnc2ccccc2c1=O	3410129	NLJUTIUXBXRSBO-UHFFFAOYSA-N	436.497	2.906	30	40	IFEB	
Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2	9466612	OAMWWMMTIBUMCS-YVLHZVERSA-N	434.481	2.583	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCNCCO)cc1	15079948	JZVUOORYSLBZJZ-HXUWFJFHSA-N	444.915	2.899	30	40	IFEB	
COCc1nn2c(ncc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccc(F)cc1	40397152	LLYISGKKTZRHNA-MRXNPFEDSA-N	428.445	2.552	30	40	IFEB	
CC(C)C(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1	101081339	XEXHFLQCBVVPEB-UHFFFAOYSA-N	431.964	2.629	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306311	QUWNIVBAZVSUEP-NZEUXEMISA-N	434.514	2.678	30	40	IFEB	
CO/N=C1/c2sccc2[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O	8665761	JDHFUGJVMSDXFK-VIPLSENZSA-N	445.541	2.766	30	40	IFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102716456	SBGCLCMUGATNKR-NHFXJNLRSA-N	442.537	2.901	30	40	IFEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Br)c1	102752481	NQPYIXWKRGYBTQ-HVESIFNPSA-N	447.333	2.772	30	40	IFEB	
N#Cc1c(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)sc2c1CCC2	9604361	QITCPJBXVRYVCG-UHFFFAOYSA-N	430.555	2.944	30	40	IFEB	
N#Cc1c(CCCNC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)n[nH]c1N	12506345	YBTHXCHOBIRAQY-UHFFFAOYSA-N	430.512	2.618	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	13556467	MCCRUAQZZGEOSB-BKSSVATDSA-N	436.505	2.805	30	40	IFEB	
C=CCNC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC	59490168	UXTCPVPJTBWWDL-UHFFFAOYSA-N	439.331	2.955	30	40	IFEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2cc(OC)ccc2OC)N2NN=NC2=N1	2486361	FRZKXYOLXMPCGO-IBGZPJMESA-N	435.440	2.920	30	40	IFEB	
O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)NCc1ccc(Cl)cc1	3308518	VICODIKPZYUPIX-JXMROGBWSA-N	432.826	2.857	30	40	IFEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc2c(c1)OCO2	13482846	KZWIGPYSXCKUMT-OPURJYLOSA-N	441.480	2.980	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1	20230597	DCGIBOPORJUJJK-HXUWFJFHSA-N	440.496	2.852	30	40	IFEB	
O=S1(=O)CC[C@H](NC(=S)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1	26967477	IQJMTTKXBLXCPF-UWPAOYMWSA-N	431.461	2.951	30	40	IFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)cc1	32933397	SYVMJYVFRORERX-PCLIKHOPSA-N	446.511	2.521	30	40	IFEB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2cccc(C#Cc3cccs3)c2)C[C@@H](C)O1	40104557	AWXZNZLHTOYRGK-CALCHBBNSA-N	447.582	2.708	30	40	IFEB	
O=[N+]([O-])c1ccc(N/N=C/Cc2nnnn2-c2ccc(Br)cc2)c([N+](=O)[O-])c1	8648633	FNYFZHGRSSYGMM-CAOOACKPSA-N	447.209	2.882	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	9452473	KQKCHKUQKBXKAB-BZHIBMDNSA-N	427.507	2.994	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1	9615160	QYCQOQWVUMGFQF-GFCCVEGCSA-N	432.531	2.871	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1	21582250	LNOZBBIWPVOFHD-NSHDSACASA-N	430.602	2.917	30	40	IFEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCO)c(=N)c32)cc1OC	101094902	QTOVHPCFCXISPA-GOSISDBHSA-N	425.485	2.540	30	40	IFEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OC	107974839	HAFXELPBSQLGLY-YBEGLDIGSA-N	426.425	2.905	30	40	IFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1	13470765	WMMIWHJQMUAURK-HXUWFJFHSA-N	426.469	2.589	30	40	IFEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@]2(NC(=O)c1ccco1)C(F)(F)F	13513947	RNYMVNLUPPTJMV-ODXCJYRJSA-N	440.418	2.975	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	15894507	MXRYBCAFOQBVRU-VKZZBLMDSA-N	434.514	2.895	30	40	IFEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1	32905209	HKXJJWXIOUTCOI-UHFFFAOYSA-N	447.516	2.755	30	40	IFEB	
CC[C@@H](CO)NC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O	100157035	NNUHRQTWVHMURN-HNNXBMFYSA-N	426.513	2.636	30	40	IFEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1	12421004	AXKOVDGSYMLKTL-UHFFFAOYSA-N	437.525	2.790	30	40	IFEB	
CCc1ccc(-c2c[nH]nc2/C=N/n2cnnc2SCn2ccc(C(=O)OC)n2)cc1	17100222	BHDFQQOSLUAZPB-FOKLQQMPSA-N	436.501	2.846	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1	19973871	VNAOUJKPCMBCBO-OAQYLSRUSA-N	440.496	2.852	30	40	IFEB	
O=S(=O)(c1ccccc1)N1CCN(C/C(O)=N/c2nnc(-c3ccccc3)s2)CC1	21704477	UCFFMXNUFXCZAU-UHFFFAOYSA-N	443.554	2.800	30	40	IFEB	
N#Cc1c2n(c(=O)n(CC(=O)N3c4ccccc4SC[C@H]3c3ccccc3)c1=O)CCC2	26494884	FQQCDYJAAUUBJX-FQEVSTJZSA-N	444.516	2.708	30	40	IFEB	
COc1ccc(-c2nc(SCC(=O)NCCc3cccs3)[nH]c(=O)c2C#N)cc1	32882991	FAFGUMYAMXNKAV-UHFFFAOYSA-N	426.523	2.830	30	40	IFEB	
C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12	100184965	YDQQYFHSOXIFBE-CQAGSAPUSA-N	427.504	2.694	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	102712776	KBDOTTHLMPNWRQ-NSARFRHESA-N	444.578	2.577	30	40	IFEB	
Cc1nc(-c2ccc(S(=O)(=O)N3CC[C@H]4CN(c5ccc(C#N)cn5)C[C@@H]43)cc2)co1	1889256257	XZQVWUKRYKTQJT-RXVVDRJESA-N	435.509	2.816	30	40	IFEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	9450305	VGBGGHOZOIXJBL-LFKKDODXSA-N	436.555	2.987	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1	12866266	RSWWMNWAHBNRLJ-UHFFFAOYSA-N	426.473	2.859	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(=O)OC)cc1	15109284	WOIZDJVGDMMTFU-IBGZPJMESA-N	425.437	2.707	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32508362	ODTFTXXYKQSGMC-SFEJASTKSA-N	444.578	2.843	30	40	IFEB	
CCOC(=O)Cn1ncc([C@H](C#N)c2nc3ccccc3s2)c(Br)c1=O	3210959	MMBUBPJRBYTZNR-JTQLQIEISA-N	433.287	2.834	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	19638104	AOGIKVKQUUQERL-OEPMTFCVSA-N	443.496	2.880	30	40	IFEB	
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	254399499	GLHQLZDGJTWNGA-NWDGGSPOSA-N	430.541	2.909	30	40	IFEB	
CN1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c2ccccc21	409219623	SMGADRNPTUPOMV-TWKHWXDSSA-N	436.479	2.995	30	40	IFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)OC	409357595	JLCRBMYGIRAJTR-UHFFFAOYSA-N	431.832	2.588	30	40	IFEB	
CCOCCCNC(=O)c1csc(Nc2cc([C@@H]3CCCN(CC#N)C3)nc(C)n2)n1	585292760	AIBJSXAZUSINAY-MRXNPFEDSA-N	443.577	2.845	30	40	IFEB	
O=C(Cc1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCC1=CCCCC1	20354758	YQXSIRPYLMZEEI-MOPGFXCFSA-N	433.599	2.725	30	40	IFEB	
C=CC(C)(C)[C@@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	35270685	IDMNDTVGFAYTCQ-SSQYTKQRSA-N	449.551	2.998	30	40	IFEB	biogenic,in-vitro
C=C(C)COc1ccc([C@H](CC(=O)N2CCOCC2)c2oc(COC)cc(=O)c2O)cc1	96222209	QSQFFSQIBMFMHQ-FQEVSTJZSA-N	443.496	2.828	30	40	IFEB	biogenic
CCCn1/c(=N\C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919532	VOIPVAURCWAMOK-MEFGMAGPSA-N	427.464	2.989	30	40	IFEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	409075848	USLUNRSVHAZYRZ-CPNJWEJPSA-N	432.432	2.808	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1OC	9271341	NWGAWUJYSCEKGS-KRWDZBQOSA-N	445.541	2.917	30	40	IFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2Cc1cccc(Cl)c1	12559287	QTQOIZGDOXKWRV-AUEPDCJTSA-N	426.839	2.710	30	40	IFEB	
CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	13084957	FLWULFVXHPRHPM-QHCPKHFHSA-N	447.539	2.727	30	40	IFEB	
CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)ccc1O	1441887	MQDGCSWFIMQKEN-FQEVSTJZSA-N	427.453	2.988	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)c1	9334100	MGQVNTQGJIFEQO-OAQYLSRUSA-N	434.496	2.791	30	40	IFEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(C(=O)NC)cc1	32777119	XVQBSCRAJQCDMZ-UHFFFAOYSA-N	442.589	2.583	30	40	IFEB	
C=CCc1cc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc(OC)c1OC	32841947	NPXAEXUDRSZGLQ-UHFFFAOYSA-N	430.526	2.886	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	32955555	FOZMTXMYFGEVJK-QGZVFWFLSA-N	427.526	2.642	30	40	IFEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@H]1C2	217385228	OPYGUEHXILVUGD-OKKAPGCMSA-N	438.568	2.794	30	40	IFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OC)c(OC)c1	409125513	FWNORUAJFJYPQI-AWEZNQCLSA-N	438.274	2.931	30	40	IFEB	
O=[N+]([O-])c1nn(Cc2ccc(/C=N/n3c(S)nnc3C(F)F)o2)cc1Br	2789557	NPRDPFZIISXSCS-HQYXKAPLSA-N	448.209	2.895	30	40	IFEB	
C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCc2ccccc2F)C1=O	13734235	YHCZZLKJOQMOST-UHFFFAOYSA-N	447.488	2.610	30	40	IFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101303289	BJHABOOODIGLSJ-MQINBFPNSA-N	430.935	2.505	30	40	IFEB	
Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCC(=O)O)cc1	409406159	JOQFJKUHORVUGD-WWLNLUSPSA-N	433.464	2.699	30	40	IFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccccc1	16676635	RSJCNIMVWSDWCC-GFCAVMEOSA-N	446.528	2.973	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN(C)C)c1	20309672	WSGWRGPPXQQXAW-HXUWFJFHSA-N	426.469	2.549	30	40	IFEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)cc1	22788817	SVZZVLIWJYBJGE-UHFFFAOYSA-N	435.919	2.549	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313514	PWUHOAARLAHRDH-SCQYRGFBSA-N	434.514	2.678	30	40	IFEB	
CCCn1/c(=N\C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102671345	XSKYLZQRYUCTJO-MEFGMAGPSA-N	441.447	2.709	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1	102868963	PXFRFYUUWBGMLL-MRJHHRETSA-N	440.496	2.696	30	40	IFEB	
C#CCOc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC	108289740	XNGLJAFDXYSBJT-OQLLNIDSSA-N	444.827	2.833	30	40	IFEB	
Cc1c(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCCC2)n(C)c(=O)c1C#N	2249169	VKDQVZOAQKYIMX-AYCSXLNKSA-N	444.582	2.546	30	40	IFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cc1	25042946	PKCONBZTUQDVHI-UHFFFAOYSA-N	425.554	2.861	30	40	IFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	101312773	PTGFAGSNFNYCJZ-RSBDWGPQSA-N	426.560	2.741	30	40	IFEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]3CC[C@@]21C	257350166	VGWHXLPBXXDYHH-AJCKJUDKSA-N	448.556	2.955	30	40	IFEB	
N#Cc1c(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCCCC2	3433490	MAKQMYVGJTTWHU-UHFFFAOYSA-N	437.477	2.667	30	40	IFEB	
C[C@@H](Sc1nc2ccccc2n1CCC#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12556808	ITSJCOUTNUOWEP-CYBMUJFWSA-N	429.527	2.717	30	40	IFEB	
O=C(/C(Cl)=C/Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(F)(F)F	15906595	ZKLZBGCALHXPNR-FLIBITNWSA-N	433.235	2.984	30	40	IFEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	17043786	NWFKIRPBGAVVHL-NPWLIUPYSA-N	448.541	2.544	30	40	IFEB	
COc1ccc(CNC(=O)C[C@@H]2N=C3c4ccccc4N=C(SCC#N)N3C2=O)cc1	20643268	NZDYLDHXZJPLNZ-SFHVURJKSA-N	433.493	2.617	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32508421	AVQOCACEAUQPKI-NJOYMBDGSA-N	430.551	2.848	30	40	IFEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	33490543	NFWBVJSFXFONMS-IMEWXKHHSA-N	433.533	2.596	30	40	IFEB	
Cc1cc(S(=O)(=O)NCC#CCOc2ccccc2C(N)=O)c(Cl)cc1Cl	90743999	XQLXURHEURODAF-UHFFFAOYSA-N	427.309	2.761	30	40	IFEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100975332	JIXIBVQPBVIOIK-XGIGFIBQSA-N	447.538	2.733	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102706907	ZPWFFTNWXZGIJK-MOBKVPTQSA-N	436.508	2.758	30	40	IFEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2OCC)S(C)(=O)=O)s1	224203796	MDMJOUVFMZXBHJ-UHFFFAOYSA-N	428.561	2.620	30	40	IFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccs1	9374219	KVQUHOAYHZDURR-WOOAAIBNSA-N	428.510	2.893	30	40	IFEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	9579967	MIIRLCWGZCGXFZ-MYLWSRITSA-N	432.523	2.727	30	40	IFEB	
Cc1oc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1	40288624	YVBDLMNXHKVFPK-UHFFFAOYSA-N	442.497	2.790	30	40	IFEB	
CCOC(=O)c1sc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)cc1C	60346508	PEIXIFKDQNCUAE-NRFANRHFSA-N	440.481	2.511	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCn2ccnc2)c1	102751955	KZBDPXOJPBPKGK-JBCNATCCSA-N	449.511	2.754	30	40	IFEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409364341	XKBJGEIXHPVPTO-CQSZACIVSA-N	425.441	2.713	30	40	IFEB	
C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nccs1	8442201	GBRIINJYTIVLMJ-UHFFFAOYSA-N	434.572	2.685	30	40	IFEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	9451141	OGCXPNVUUKUQHM-IOGQSSPCSA-N	434.514	2.502	30	40	IFEB	
N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C3CCOCC3)C2)c1	15672358	DDTSMVGLUPWYDX-ZWKOTPCHSA-N	433.512	2.962	30	40	IFEB	biogenic,in-vitro
O=C(CCCCCN1C(=O)CSC1=S)O/N=C1/NC(=O)/C(=C/c2ccco2)S1	32597662	VQWMDPSHRIJHNO-XFXZXTDPSA-N	439.540	2.718	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1	102750790	AYMMYVGEGAHADT-YDJIHCHBSA-N	436.443	2.938	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c1C	102858751	FKJUQGSRCGUZJH-QOJBNDRUSA-N	446.463	2.830	30	40	IFEB	
C=CCCO[C@@H](C)C(=O)N[C@H](CNC(=O)[C@@H](C)OCCC=C)c1ccc2c(c1)OCCO2	108156343	PJLVUIRCCMPAFT-WSTZPKSXSA-N	446.544	2.694	30	40	IFEB	
Cc1c(/C=C2\C(=O)NN(c3cccc(F)c3)C2=O)c(O)n2c(nc3ccccc32)c1C#N	12372233	QNYCKDWLAXJHIM-MHWRWJLKSA-N	427.395	2.974	30	40	IFEB	
Cc1cc(C)c2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1	35311708	DFRQIWUHIHEFTD-UHFFFAOYSA-N	438.509	2.885	30	40	IFEB	
COC[C@](C)(C#N)NS(=O)(=O)c1cc(Br)c(C)cc1Br	89570259	AUIYNHSMWBCCGX-LBPRGKRZSA-N	426.130	2.727	30	40	IFEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	9291727	BJHABOOODIGLSJ-ORQRPPJRSA-N	430.935	2.505	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2F)cc1	9471254	VPVNMYJLFLTRHE-HXUWFJFHSA-N	429.444	2.812	30	40	IFEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	9580846	HZZIDQLHJPOTLG-ZPTLURPKSA-N	446.550	2.513	30	40	IFEB	
C=CCNc1cc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)ccc1[N+](=O)[O-]	9971868	DTZZFZLMFOBJTI-UHFFFAOYSA-N	447.473	2.612	30	40	IFEB	
CC1CCN(c2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)n2C[C@@H]2CCCO2)CC1	11748804	OWXDGSDVVWKASR-LAUBAEHRSA-N	432.594	2.594	30	40	IFEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1	17161175	ZISXCEIZKFHJGL-AFUMVMLFSA-N	447.455	2.524	30	40	IFEB	
COCCCn1/c(=N\C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	31937123	YYKBBCOPEKWMEL-SLMZUGIISA-N	441.491	2.915	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	32955556	FOZMTXMYFGEVJK-KRWDZBQOSA-N	427.526	2.642	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@H]2c2ccc(OC)cc2OC)cc1	102668271	ZUWPWSBLWYMZLJ-NHFXJNLRSA-N	427.453	2.517	30	40	IFEB	
CN(Cc1ccccc1)c1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N	12421114	IYDABGNNZVZNRM-UHFFFAOYSA-N	438.509	2.871	30	40	IFEB	
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c2ccc(OC)cc2)C=C1C	30881364	RJSHBESBPFDJHQ-IPJJNNNSSA-N	432.586	2.968	30	40	IFEB	biogenic,in-vitro
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCNC(C)=O)cc1	102644329	MQISOQVEMDUKTB-WOOAAIBNSA-N	428.872	2.906	30	40	IFEB	
Cc1cc(Nc2nc(C(=O)NC3CCOCC3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585294147	OTHSZWULFJDIHB-OAHLLOKOSA-N	441.561	2.597	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c1	8858600	CZWKJABVXRAZCV-QFIPXVFZSA-N	436.508	2.996	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9580177	KVMAHQUGRROUKE-MGVNEBLISA-N	438.571	2.886	30	40	IFEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3CCCCCC3)cs2)cc1	24716065	DIORMGHJVNKNTM-UHFFFAOYSA-N	447.586	2.963	30	40	IFEB	
COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@]2(C)C[C@H]1OC(C)=O	71789745	QDLHCMPXEPAAMD-NKYCBMCGSA-N	428.437	2.536	30	40	IFEB	in-vitro
O=C1C(=C2N[C@H](c3ccccn3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)C(=O)c2ccccc21	100326830	ZRFQVLCSKNLVJP-SFHLNBCPSA-N	435.439	2.865	30	40	IFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302608	VYVDTADAMCBDTN-SFEJASTKSA-N	444.578	2.577	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1	102518545	RPFVTAGCUVIVBU-JBCNATCCSA-N	440.496	2.741	30	40	IFEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(N)=O)c(OC)c3)S2)cc1	408949959	CTFJUVBLIDEBSG-WOJGMQOQSA-N	427.482	2.850	30	40	IFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)Nc2nnnn21	1073466	GQPFECFMAVGPCD-HNNXBMFYSA-N	440.257	2.869	30	40	IFEB	
O=C(CN1CCc2sccc2C1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	10341277	FVTLGIPTLQIBHP-UHFFFAOYSA-N	446.598	2.996	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)s1	14255187	NTDXYWDJFOPVLU-LBPRGKRZSA-N	442.563	2.995	30	40	IFEB	
COC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C	17096822	ONMZZBIOGLCGQM-UHFFFAOYSA-N	430.442	2.712	30	40	IFEB	
COCCn1/c(=N\C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101117755	UPZAGIULWFTMOU-MEFGMAGPSA-N	427.464	2.525	30	40	IFEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314176	OGCXPNVUUKUQHM-LNQCCUSDSA-N	434.514	2.502	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(F)c2)cc1	9487906	SVDXQRDUGHOGQM-BZHIBMDNSA-N	434.514	2.678	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(OC)c1	13687521	CEFJNYQEEIKVCE-FQEVSTJZSA-N	425.485	2.629	30	40	IFEB	
C=CCNC(=O)CN1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)CC1	27559658	ONSKJFDICLUECG-UHFFFAOYSA-N	445.567	2.968	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32508420	MAAYRFWESPTCEN-QZDOXPCSSA-N	430.551	2.848	30	40	IFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101308961	HNNGSRAHPMOJIP-QSDHIIRHSA-N	430.551	2.929	30	40	IFEB	
C=CCOc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	224328685	SNHJKLGXQDOYBD-UHFFFAOYSA-N	430.526	2.845	30	40	IFEB	
C#CCOc1c(Cl)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408569808	YAOXVVUTIRNNQS-ITVLPCRDSA-N	441.871	2.929	30	40	IFEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)cc1	408731211	YRUAPSCQNPGUDZ-WVWKGNOCSA-N	434.517	2.841	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c1C	9046413	WSYXGRYZAYDBEU-LJQANCHMSA-N	443.500	2.931	30	40	IFEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2ccncc2)CCO1	19016003	LEKBZPFBFRHOEB-AREMUKBSSA-N	442.519	2.900	30	40	IFEB	
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc2ccccc2c1	22832372	RLZGQZSFCCMVJM-HNNXBMFYSA-N	437.477	2.560	30	40	IFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1cccs1	100973099	CIWYERJYYMQTGW-NXHAUGRDSA-N	435.552	2.952	30	40	IFEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)N1	71283720	JNUVOMPLBXZGSJ-OWLNGIFZSA-N	433.390	2.521	30	40	IFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1cccs1	100973138	KIFVLHKLOJGIGL-HZDTVXMRSA-N	441.531	2.925	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(C)ccc1OC)S(C)(=O)=O	220336828	LBIFBVVNOAALMF-MRXNPFEDSA-N	445.541	2.713	30	40	IFEB	
CCOC(=O)c1sc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c(C(=O)OCC)c1C	409412468	NAFPCTJYMLEUAP-UHFFFAOYSA-N	445.497	2.699	30	40	IFEB	
N#Cc1nc2c(S(=O)(=O)c3ccccc3)c(N)n(Cc3ccc(F)cc3)c2nc1C#N	1320772	DDHOGDYFLHNTAA-UHFFFAOYSA-N	432.440	2.777	30	40	IFEB	
CCc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1	9471156	BONYBISOVDTMNV-FQEVSTJZSA-N	440.452	2.744	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCC2)n(C[C@H]2CCCO2)c1C	9730205	RVTTUKSKIUKWHR-MRXNPFEDSA-N	429.550	2.988	30	40	IFEB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccccc1C#N	12557046	UQNUSYISLMGKTC-UHFFFAOYSA-N	431.514	2.993	30	40	IFEB	
C[C@@H](O/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)NCc1ccc(F)cc1	15392458	WUSRIZOTHKXNDQ-LZCVXGSNSA-N	430.436	2.626	30	40	IFEB	
Cc1nc(N2CCN(CC(=O)NC3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	20573369	UOCRTYGXVRZJEE-UHFFFAOYSA-N	425.577	2.684	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)c(OC)c1	102738651	VMRGNRYFRNDSKL-JBCNATCCSA-N	440.496	2.696	30	40	IFEB	
N#Cc1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCC2	3310256	QFPPAAHQPOABAH-UHFFFAOYSA-N	445.566	2.701	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1)[C@@H]1CCCO1	8997163	XEVILXMDARFIPW-ABOIIOPRSA-N	435.354	2.774	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	11907189	VVHHSVSKVALIOY-PWQQTYEBSA-N	446.550	2.548	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)c1	13733738	FBBRTDDPHIYCSZ-FQEVSTJZSA-N	426.517	2.576	30	40	IFEB	
Cc1cc(C)c2nc(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)c(C#N)cc2c1	35312862	YPUMDYJDJCCZII-UHFFFAOYSA-N	438.509	2.885	30	40	IFEB	
N#Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(CN2C(=O)c3ccccc3C2=O)CC1	40149807	BZYHXOQVJMNPIL-UHFFFAOYSA-N	443.912	2.909	30	40	IFEB	
Cc1oc(-c2nc(C#N)c(N3CCOCC3)o2)cc1S(=O)(=O)N(C)c1ccccc1	40267762	UURNWOHCFARWPE-UHFFFAOYSA-N	428.470	2.776	30	40	IFEB	
C=C1C(=O)[C@]23[C@@H](OC)C[C@H]4[C@@]5(CCC[C@@]4(C)COC5)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3OC(C)=O	100359389	OTAAGBPKAGIQGL-FKRJMTOBSA-N	446.540	2.853	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccncc2)/C1=C(\O)c1cc2ccccc2o1	102875683	SXFRYTMTIQVQRF-MOBKVPTQSA-N	447.491	2.972	30	40	IFEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCCc4cnccn4)cs3)n2)C1	585293216	DPDVJULOFJZDTF-INIZCTEOSA-N	448.556	2.747	30	40	IFEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCCc4cnccn4)cs3)n2)C1	585293222	DPDVJULOFJZDTF-MRXNPFEDSA-N	448.556	2.747	30	40	IFEB	
Cn1c(N/N=C2\CCCc3ccccc32)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	17252690	FEIMCXNEIMYKKC-LGUFXXKBSA-N	428.496	2.635	30	40	IFEB	
N#Cc1ccc(F)cc1CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	95413664	ABWSBGOCGYSOEF-UHFFFAOYSA-N	444.532	2.931	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314338	VCPBGZRPZCENNF-PFXHXHRVSA-N	448.541	2.674	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1	102667070	VGRCMWDUSCYTCW-ANUZPMASSA-N	444.578	2.577	30	40	IFEB	
N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(C#N)c1C1CC1	113564692	AHLFJJQPJLPFED-OAHLLOKOSA-N	434.437	2.617	30	40	IFEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC#N	409405193	NDIXGOWZRYWWLD-KUDNYVPYSA-N	430.258	2.501	30	40	IFEB	
Cc1c(/C=C2\SC(=S)N(CC(C)C)C2=O)c(N2CCSCC2)n(C)c(=O)c1C#N	2254357	TWOGSZSZXVLTBI-SXGWCWSVSA-N	448.639	2.976	30	40	IFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1	29797882	KTBOVTPCQHRTEO-HXUWFJFHSA-N	440.521	2.737	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)cc1	32508227	NSZLPGPVBQJRRQ-JETITXFFSA-N	444.534	2.568	30	40	IFEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32635011	HILIUMWXMCJCOW-WBWGMUNBSA-N	435.340	2.846	30	40	IFEB	
C=CCN(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OCC)cc1	32957893	AACMARCBPPBIBO-UHFFFAOYSA-N	434.514	2.918	30	40	IFEB	
C=C1C(=O)O[C@H]2CC(COC(=O)C(C)C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@@H]12	35459302	AAHSTEUFCXJGIV-AUXSQSTDSA-N	436.501	2.895	30	40	IFEB	biogenic,in-vitro
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(OC)c2)cc1	101313338	BVVGGUUUZZZPCU-QSDHIIRHSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)c1	260710485	HTTLOJJPCVBAQK-KRWDZBQOSA-N	443.525	2.809	30	40	IFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(N)=O)c2ccccc12	409293774	ZXXZVTOIIVGGSB-UHFFFAOYSA-N	438.285	2.790	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)[C@@H]1CCCO1	9510819	FRNHSCMVRMEJEB-ZGEZHBPMSA-N	435.354	2.774	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	9580789	FVYWXXREUUDIST-ZNEFHUSISA-N	437.852	2.874	30	40	IFEB	
CCC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)N1CCN(C(=O)c2ccco2)CC1	13561771	KWXFMXARPWHNNQ-FQEVSTJZSA-N	433.516	2.830	30	40	IFEB	
COc1cc(/C=C2\SC(=S)N(/C=C3\C(=O)C=C(C)OC3=O)C2=O)cc(OC)c1OC	17223289	OTFUGQJRYJEDLQ-PBIWSQFLSA-N	447.490	2.827	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	101307140	VVHHSVSKVALIOY-VAYKLRKYSA-N	446.550	2.548	30	40	IFEB	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c1	408734763	DHUZHXZDYUGKCH-UFWORHAWSA-N	426.780	3.470	30	40	IFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1O[C@H](C)C(=O)O	409406134	PZFJWTVFNGLTTA-ZMPPFODHSA-N	432.860	2.732	30	40	IFEB	
COc1cccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1	3283425	ZDKPTFZZXAELKT-ZDUSSCGKSA-N	441.509	2.665	30	40	IFEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OCC)cc3)cc2)C1	9231925	PPKGGXYIEXTLKG-KRWDZBQOSA-N	437.496	2.758	30	40	IFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1	11913767	VLQVCYPWTCDADF-DNVCBOLYSA-N	429.469	2.900	30	40	IFEB	
N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1	13149704	IJTWDNWGXZLJII-UHFFFAOYSA-N	441.509	2.918	30	40	IFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1	102502401	YTNBVBWQQJHEQE-ASBZNUFUSA-N	433.512	2.720	30	40	IFEB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225643101	PSRYSTLDYZTJBC-CKEIUWERSA-N	432.336	2.812	30	40	IFEB	
COC(=O)COc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409287296	SZCADWTXIPNICW-UHFFFAOYSA-N	430.258	2.901	30	40	IFEB	
N#Cc1cc2c(nc1N1CCC[C@@H](COc3ncc(Br)cn3)C1)CCOC2	1776000867	NTMCEAJFJWPBQG-CYBMUJFWSA-N	430.306	2.874	30	40	IFEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	9450314	VGBGGHOZOIXJBL-BSJFBBQISA-N	436.555	2.987	30	40	IFEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	33490540	NFWBVJSFXFONMS-WVWKGNOCSA-N	433.533	2.596	30	40	IFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccccc4)n(C[C@@H]4CCCO4)c3nc12	101157164	SRHXCYYUGXKIHH-OHMGWRBWSA-N	439.475	2.749	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)c1OC	102731917	HWJZMNXEPHRPRL-WOOAAIBNSA-N	428.485	2.979	30	40	IFEB	
CCCCCCC[C@]1(C)NC(=O)N(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)C1=O	102818019	VWQFERGHZVAGRX-FQEVSTJZSA-N	438.550	2.682	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(F)cc3)n2Cc2cccc(Cl)c2)n(C)c1=O	12559295	LMWYMELYHQULSD-BHGWPJFGSA-N	440.866	2.721	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)c(OC)c1	13690879	HPJWGNQPJKTYFH-NRFANRHFSA-N	448.479	2.964	30	40	IFEB	
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c1	20310490	PWYQQGZUCISSIG-OAQYLSRUSA-N	440.471	2.750	30	40	IFEB	
CN(CC(=O)Nc1ccnn1Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(C#N)cc1	24983906	QAEQIDRCNAJTFY-UHFFFAOYSA-N	443.916	2.716	30	40	IFEB	
Cc1cnc2c(S(=O)(=O)NCCCc3nn4c(C)cc(C)nc4c3C#N)cccc2c1	32913441	ZTFGGKHWMROSAW-UHFFFAOYSA-N	434.525	2.986	30	40	IFEB	
C=CCNC(=S)N/N=C\c1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12	33165301	XEVOIXBWAKIETJ-MYKKPKGFSA-N	435.509	2.993	30	40	IFEB	
C=CCn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2cc(S(N)(=O)=O)ccc21	100874710	ZNXBBDBXJTWVLK-UZYVYHOESA-N	437.930	2.696	30	40	IFEB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1	226048100	FQKZRFWZEJNGOF-UHFFFAOYSA-N	431.489	2.940	30	40	IFEB	
COCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S	2247315	IQLKJERUDJEKDL-ATVHPVEESA-N	446.598	2.793	30	40	IFEB	
COCCn1/c(=N/C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222987	YYTULTWKLJDBPW-XAYXJRQQSA-N	441.491	2.834	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	9488301	AGDXGPKEPIOBSG-RRPDAFEBSA-N	448.751	2.618	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	11859594	SFOHKTWWJPDYTC-UOOAFGRTSA-N	447.494	2.519	30	40	IFEB	
C=CCN(CC=C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	20792156	QADYUTKJCVUXKE-UHFFFAOYSA-N	440.521	2.795	30	40	IFEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(C(=O)NC)c1	32777121	KBYFSDSZUAUXJY-UHFFFAOYSA-N	442.589	2.583	30	40	IFEB	
CCc1c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)cnc2ncnn12	40081974	FPOSSOQZXQCAKB-UHFFFAOYSA-N	435.488	2.887	30	40	IFEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)[C@H]3[C@@H]3O[C@@]132	217386766	GGXUQTMSZWUDNK-DZHGQIFOSA-N	438.568	2.793	30	40	IFEB	
CN(CC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1)[C@@H]1CCS(=O)(=O)C1	19585930	NGSAQOCUDKPJRQ-OAQYLSRUSA-N	439.581	2.524	30	40	IFEB	
CC(=O)Nc1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3ccccc3)c2=O)cc1	25396767	AXGJNCGDFUDKSG-MTOSODPESA-N	445.544	2.976	30	40	IFEB	
C[C@H](CNC(=O)c1cccc(C#N)c1)OC(=O)C1CCN(C(=O)c2cccc(C#N)c2)CC1	95451345	LWIBDNMDZJIXOI-QGZVFWFLSA-N	444.491	2.644	30	40	IFEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)cc1	96306612	SCUPRVWSCCSHKW-AFUMVMLFSA-N	446.511	2.635	30	40	IFEB	
CCC(=O)N(c1nnc(SCc2nc3ccccc3c(=O)n2CC#N)s1)C1CC1	9219144	QRCDWSSOWHNBGO-UHFFFAOYSA-N	426.527	2.969	30	40	IFEB	
CN1C(C(=O)Nc2sc3c(c2C#N)CCC3)=CC(c2ccc(F)cc2)=NS1(=O)=O	15673443	YCPBHOWXIPEWFQ-UHFFFAOYSA-N	430.486	2.749	30	40	IFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(CN2CCCC2=O)c1	36386195	XZTVFURAZYVYDV-UHFFFAOYSA-N	440.525	2.532	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1	101305854	OUGHJTGHPSRKOV-FGRRUMEVSA-N	430.551	2.848	30	40	IFEB	
O=C(CSc1nncs1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	8707170	HUIAPUJFOQXOJJ-UHFFFAOYSA-N	425.561	2.520	30	40	IFEB	
CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1	12555571	DUVMKYPWEHDMMX-UHFFFAOYSA-N	438.440	2.676	30	40	IFEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	13506615	OASGTEXGOOMUSD-OAQYLSRUSA-N	427.476	2.963	30	40	IFEB	
COc1ccccc1CN1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	13554973	KEGFKXAFCACSJZ-VFKXQXGUSA-N	448.541	2.674	30	40	IFEB	
COc1cccc([C@H]2/C(=C(O)/C=C/c3ccco3)C(=O)C(=O)N2CCN(C)C)c1OC	20218967	VQVYBSXLXLIVAH-ICWIJUJSSA-N	426.469	2.836	30	40	IFEB	
O=C1CS/C(=N/N=C2/S[C@H](CC(=O)c3cccs3)C(=O)N2Cc2ccco2)N1	101113168	QMULPETUGHEDSU-HZDTVXMRSA-N	434.524	2.548	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1	6445602	RSYLEQPYDDWENX-MRXNPFEDSA-N	447.241	2.928	30	40	IFEB	
COC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccco2)CC1	8834454	IBYOEXNLJGLDAS-KRWDZBQOSA-N	433.468	2.536	30	40	IFEB	
CCOCCCn1/c(=N\C(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	96920842	VHUBYEFFFHIHGT-SLMZUGIISA-N	441.491	2.997	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c1C	102861793	YHZPTZNEVRUFTN-WENBPLFZSA-N	443.475	2.541	30	40	IFEB	
CC(=O)c1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1	113562208	KOQLVSSFRIIPNL-QGZVFWFLSA-N	431.477	2.911	30	40	IFEB	
COC(=O)[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1OC	409365154	XOLMGQKHANLEKV-NSHDSACASA-N	431.832	2.587	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	3631477	PGJRKXDZAYCQCM-OWOPXTPDSA-N	427.453	2.591	30	40	IFEB	
C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc(C)cs1	8442200	ZHFXFVFCWJVKPI-UHFFFAOYSA-N	448.599	2.994	30	40	IFEB	
COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)NCCCC(=O)O)ccc3C2=O)c1	8876777	MFLUWVDSQHKMBH-RGVLZGJSSA-N	441.436	2.680	30	40	IFEB	biogenic
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)c1	8905462	LGMCOUIHMJXMTR-YDJIHCHBSA-N	442.537	2.901	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	13556949	KBDOTTHLMPNWRQ-NOSVLQHXSA-N	444.578	2.577	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(=O)OC)cc1	19633646	GZSFKJPQRLRXNY-WILYLXEWSA-N	441.480	2.649	30	40	IFEB	
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCNc2ncccc2C#N)c1	40115232	VGOXDZNACKIFGC-UHFFFAOYSA-N	435.509	2.620	30	40	IFEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224762906	HZTHMJQSSBSSID-UHFFFAOYSA-N	436.442	2.780	30	40	IFEB	
COc1ccc(OC)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1	8872379	HEQKMJVQYCCGIA-HZHRSRAPSA-N	435.488	2.915	30	40	IFEB	
NS(=O)(=O)c1ccc(N/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1	9086584	ACUSBCBCUBPDRS-LPYMAVHISA-N	440.437	2.907	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32508424	AVQOCACEAUQPKI-QZDOXPCSSA-N	430.551	2.848	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1F	102743582	QNIYLFJEXCUPHY-YDJIHCHBSA-N	436.443	2.938	30	40	IFEB	
C=CCOc1c(Br)cc(Br)cc1C=C1C(=O)NC(=O)NC1=O	408731745	MUCSILOSEJEIHN-UHFFFAOYSA-N	430.052	2.526	30	40	IFEB	
N#Cc1nn(-c2ccc(F)cc2)c(=O)n(Cc2ncc(C(F)(F)F)cc2Cl)c1=O	3105087	ODNJWRAXBFEJRW-UHFFFAOYSA-N	425.729	2.520	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c1	6530092	XTGQJXOXPHRYHA-IBGZPJMESA-N	428.510	2.667	30	40	IFEB	
Cc1cc(C)nc(N/C(=N\C(=O)NC2C3CC4CC(C3)CC2C4)NCCc2c[nH]cn2)n1	12652019	HFEORSBCDLZJAV-UHFFFAOYSA-N	436.564	2.951	30	40	IFEB	
CC(C)C[C@H](C(=O)OCC(=O)Nc1sccc1C#N)N1C(=O)c2ccccc2C1=O	25390719	JDVJVJBWSFECJW-MRXNPFEDSA-N	425.466	2.812	30	40	IFEB	
CCOc1ccc(C(=O)NCC#CCNC(=O)c2ccc(OCC)c(OC)c2)cc1OC	96011755	HEJSWKVQOWCYCW-UHFFFAOYSA-N	440.496	2.664	30	40	IFEB	
CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100975339	CXESZFMYWRZCEV-XGIGFIBQSA-N	447.538	2.733	30	40	IFEB	
CCOC1(OCC)N=C(N)[C@]2(C#N)[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@]12C#N	227190366	NCLXADIGAJSLKZ-RBZQAINGSA-N	441.491	2.602	30	40	IFEB	
CCOC(=O)[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409402818	GDVNCUASJJDDIP-UTAYDHNUSA-N	426.469	2.557	30	40	IFEB	
COC1CCN(C(=O)c2csc(Nc3nccc([C@H]4CCCN4CC#N)n3)n2)CC1	585292748	AAZLTMIFBBOYOY-QGZVFWFLSA-N	427.534	2.588	30	40	IFEB	
CCn1cc(/C(O)=N/[C@@H](CCSC)/C(O)=N/CCCO)c(=O)c2cc3c(cc21)OCO3	9410638	WCZJKPYVAFLRFU-HNNXBMFYSA-N	449.529	2.515	30	40	IFEB	
CNC(=O)C[C@@H]1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=O	9846446	HMTSHEWYYIQAFB-NKWDDMGQSA-N	427.482	2.692	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CCc2c(C)nn(CCC#N)c2C)c1	12972512	ILKDLUNHHPAQGU-UHFFFAOYSA-N	447.561	2.721	30	40	IFEB	
Cn1c(Sc2nc(Cl)ccc2/N=C/c2cccc([N+](=O)[O-])c2)cc(=O)n(C)c1=O	100990012	NEXCLBLFUDHTIP-KEBDBYFISA-N	431.861	2.942	30	40	IFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1	102608053	VKHGOEVXKRBPPJ-YBTPXPDKSA-N	436.555	2.640	30	40	IFEB	
CC(=O)OCC(=O)[C@]12N=C(C)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C	253534625	FBHSPRKOSMHSIF-AKUCTZEXSA-N	441.524	2.563	30	40	IFEB	
CC1=C2[C@H]3OC(=O)[C@@H](CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)[C@@H]3CC[C@@]2(C)C=CC1=O	8762009	IZUSIXUHJQYHRF-BACIMKAKSA-N	434.536	2.681	30	40	IFEB	biogenic
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1	9544548	DBDBJZGOBFOVPG-UHFFFAOYSA-N	439.566	2.953	30	40	IFEB	
COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1O	18200541	XKFCQPIDEJKFGJ-GTNSWQLSSA-N	437.477	2.797	30	40	IFEB	
CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21	100320064	QCCRIMXUURVUJL-LIZCQXILSA-N	431.492	2.900	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1	102433053	IOIOGHYDSBNBKB-JBCNATCCSA-N	440.496	2.701	30	40	IFEB	
C=CCNC(=O)CSc1nnc(CCn2nc(C)c(Br)c2C)n1CC	2792340	RVTSNQDYGDXALU-UHFFFAOYSA-N	427.372	2.511	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	9580553	QUWNIVBAZVSUEP-BZWDDSEISA-N	434.514	2.678	30	40	IFEB	
Cc1cc(C)c2c(=O)n(CC(=O)Nc3sc4c(c3C#N)CCCCC4)c(=O)n(C)c2n1	19625584	YVSMHCMSSMSAIL-UHFFFAOYSA-N	437.525	2.553	30	40	IFEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101305032	MIIRLCWGZCGXFZ-CQOSDQHZSA-N	432.523	2.727	30	40	IFEB	
C#CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408566120	MVLDFRIIYHOXJV-OTPBECDQSA-N	441.871	2.883	30	40	IFEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(OC)c1	9348023	XQGJLNNURQXTPZ-HTZASDLASA-N	426.560	2.741	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC	9410935	YTSOEPRJNHAFCH-BSJFBBQISA-N	432.523	2.619	30	40	IFEB	
N#Cc1c(N2CCN(C(=O)CNC[C@@H]3CCCO3)CC2)nc(-c2ccccc2)c2c1CCC2	9435746	SXRNWWJCIPAZIR-FQEVSTJZSA-N	445.567	2.526	30	40	IFEB	
N#Cc1c(N)n(CCNC(=O)c2ccc(Br)o2)c2nc3ccccc3nc12	2236694	JNOVBXAQGFUTAM-UHFFFAOYSA-N	425.246	2.824	30	40	IFEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)O[C@@H]1C2	8952361	OPYGUEHXILVUGD-FKPBQMAESA-N	438.568	2.794	30	40	IFEB	biogenic
CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(C(C)C)ccc2C#N)cc1	18198361	WHINKYKYNZDYKM-UHFFFAOYSA-N	432.527	2.632	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN(C)C)cc1	20310226	WIYJHRZBFYSQOB-FQEVSTJZSA-N	426.469	2.549	30	40	IFEB	
Cc1csc(-n2c(C)cc(C3=NN/C(=N\CCCN4CCOCC4)SC3)c2C)n1	24572549	KIUWLOBJACJQKK-UHFFFAOYSA-N	432.619	2.978	30	40	IFEB	
C=C1C(=O)O[C@H]2CC(COC(=O)C(C)C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12	35459305	AAHSTEUFCXJGIV-SBHNUVDQSA-N	436.501	2.895	30	40	IFEB	biogenic,in-vitro
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nnc12	2647674	FLATZTMHYFVUAZ-UHFFFAOYSA-N	447.476	2.536	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1	102874305	RHPAHDDDQSFVBI-WOOAAIBNSA-N	428.510	2.511	30	40	IFEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCOC)C2=O)cc1OCC	409201407	MSPJSULPICCRLM-AQTBWJFISA-N	434.514	2.839	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1cc2ccccc2o1	703019	CXHLREDSCZVVPB-NRFANRHFSA-N	433.464	2.738	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)c(OC)c1	13734416	VWQLEGLQVPWRRK-FQEVSTJZSA-N	428.460	2.983	30	40	IFEB	
C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)/C(O)=N/c1nc(C(F)(F)F)n[nH]1	72403629	JVVMZUCLBOKXHC-JTQLQIEISA-N	445.833	2.985	30	40	IFEB	
CCOC(=O)C[C@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccccc1Cl	98087250	CFGDHIQVFUZSJS-INIZCTEOSA-N	443.916	2.963	30	40	IFEB	
CCOC(=O)Cn1ncc([C@@H](C#N)c2ccc3ccccc3n2)c(Br)c1=O	26511262	HZEPVTORAJZLCK-CYBMUJFWSA-N	427.258	2.773	30	40	IFEB	
CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc(C#N)c4)CO[C@H]23)n1	5398580	MHHXGVUXSKIBRP-RNIPGJKVSA-N	438.557	2.579	30	40	IFEB	biogenic,in-vitro
COc1ccccc1CN1/C(=N/C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	9042450	SRLOFPPBSPUJFM-GSMFSZRYSA-N	430.551	2.535	30	40	IFEB	
C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cccc(C#N)c1	9663357	BJIWOBPDWLEKIL-MRXNPFEDSA-N	441.509	2.917	30	40	IFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	33936451	CMYOFWFVLMKEEQ-OACQNMCBSA-N	443.496	2.967	30	40	IFEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nccs1	72191803	SNIRJMILFDWLBK-UHFFFAOYSA-N	446.533	2.763	30	40	IFEB	
N#Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)s2)cc1	101729436	XVDRBIWYWAXBNM-GASCZTMLSA-N	439.522	2.592	30	40	IFEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OC)c(OCc3ccc([N+](=O)[O-])cc3)c2)C1=O	113834501	YSZQKZXJBQHOES-BOPFTXTBSA-N	437.408	2.830	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1	224786044	FIEJAPFPWVXRBF-FQEVSTJZSA-N	445.541	2.794	30	40	IFEB	
CCNc1nc(NCC)n2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nnc2n1	3221283	SSBHCIQSTIRHEZ-UHFFFAOYSA-N	431.913	2.639	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	8971736	ALRTVVBESAYMHI-IJVGZKLBSA-N	434.514	2.895	30	40	IFEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	9291725	BJHABOOODIGLSJ-BAEHRGANSA-N	430.935	2.505	30	40	IFEB	
C#CCOc1ccc(CN2CCc3nc4cc(-c5cc(C)on5)nn4c(O)c3C2)cc1OC	12667296	RKWXEALPPWAUCD-UHFFFAOYSA-N	445.479	2.977	30	40	IFEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc(I)c1O	18195931	FTHPFDGDFZZNRN-CQSZACIVSA-N	438.225	2.619	30	40	IFEB	
N#Cc1c(CCCNC(=O)c2noc(-c3cccc(F)c3)n2)nn(-c2ccccc2)c1N	72301458	MQWOSRAMNGKWOY-UHFFFAOYSA-N	431.431	2.878	30	40	IFEB	
N#C/C(C(N)=O)=c1/s/c(=C/c2ccc(-c3cccc(Cl)c3)o2)c(=O)n1-c1ccccc1	100988725	SSFYDZTXMIQOSG-BWSDHSEPSA-N	447.903	2.801	30	40	IFEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1	254797949	PZWJJSKOXSLOOY-VGUOSERISA-N	435.498	2.653	30	40	IFEB	
COCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc12	8738174	KFYRDKRQFBTJCW-VULFUBBASA-N	432.484	2.824	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	8971739	ALRTVVBESAYMHI-ZMXPYHLOSA-N	434.514	2.895	30	40	IFEB	
CCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222382	DQQYZVHELQARKN-LHLOQNFPSA-N	442.435	2.889	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)c(OC)c1	13732503	CJWYFOXWKUQCFP-OAQYLSRUSA-N	440.496	2.852	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)c1	32507330	NVQILFMQKYHFOF-SJYAKKJOSA-N	432.542	2.974	30	40	IFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309346	UEWBWULYZSJARA-QZDOXPCSSA-N	430.551	2.984	30	40	IFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1	102495391	ADZDURRKDMPRIO-PGVNHDJNSA-N	442.479	2.746	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)c1	102864476	BITKXFVPFFYMNJ-PGVNHDJNSA-N	448.523	2.943	30	40	IFEB	
C=CCN(c1ccc(C(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1)S(C)(=O)=O	218394030	CRFAOKZLJVZTGE-UHFFFAOYSA-N	426.498	2.961	30	40	IFEB	
O=C(COc1ccc2ccccc2c1/C=N/c1ccc2[nH]c(=O)[nH]c2c1)N1CCOCC1	2242205	JWNOCVGEDZHYEI-AFUMVMLFSA-N	430.464	2.998	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15894479	CPSQKZLQTHUIII-ZPTLURPKSA-N	444.534	2.570	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102484717	FKWPYAYRJPBDOU-YDJIHCHBSA-N	427.453	2.517	30	40	IFEB	
COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	222370325	RBAINEOXGPSQMF-UHFFFAOYSA-N	446.485	2.854	30	40	IFEB	
N#CC1(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)CCCC1	2055793421	CJGGWDOLPZNPBY-ATIYNZHBSA-N	444.535	2.889	30	40	IFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1	2441228	FSUKFKMTAWQIGU-UHFFFAOYSA-N	429.527	2.509	30	40	IFEB	
COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)cc1	12631887	DBCVKCXCUOSKHG-FRKCRFBYSA-N	441.465	2.762	30	40	IFEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2)nnc1[C@@H]1CCS(=O)(=O)C1	21999979	GIPZMXBSHPXIGJ-VXGBXAGGSA-N	442.513	2.764	30	40	IFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC	32504220	JJSSJXMANICRDT-RSBDWGPQSA-N	426.560	2.741	30	40	IFEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32635008	HILIUMWXMCJCOW-INGRWJPNSA-N	435.340	2.846	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	605697834	NTDDKQGHIJOKSN-URZPEQKOSA-N	444.524	2.699	30	40	IFEB	biogenic
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCCO3)CC1	9753066	KJPWVHRXSKIFHL-UHFFFAOYSA-N	441.509	2.759	30	40	IFEB	
N=C(N/N=C/c1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	13303554	VKLYWGYFHZVCQE-WPZNHYQYSA-N	430.873	2.962	30	40	IFEB	
COc1ccc(/C=N\N=C2/S[C@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1OC	13658742	OVDZYPQEKHJBIV-WBILTGGHSA-N	429.454	2.723	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45CCC4(C[C@]5(C)[C@@H]3CC[C@@]21C)OCCO4	15133886	CBVIEVGPVMSOTN-DAEZYOAKSA-N	448.556	2.767	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1OC	102708046	QEGGFXQSHSSVNG-LFVOPCPISA-N	428.460	2.826	30	40	IFEB	
N#Cc1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1	409300859	AQFZOUPSWZUSNV-OYRHEFFESA-N	440.411	2.883	30	40	IFEB	
Cc1ccc(-c2csc(C3=C(N)N(NC(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)n2)cc1	3200153	LPORGWBIRGUHFB-UHFFFAOYSA-N	435.465	2.884	30	40	IFEB	
C[C@@H](Sc1nnc(CCC(N)=O)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2	9216822	KIPKREIJVQRVSO-LLVKDONJSA-N	432.575	2.554	30	40	IFEB	
C(=N/Nc1ccccc1)\c1ccc(N(CCN2CCOCC2)CCN2CCOCC2)cc1	16488174	CSWFZQLCAWGWCD-XTCLZLMSSA-N	437.588	2.603	30	40	IFEB	
CCOc1ccc(NC(=O)/C(=N\NC(C)(C)C)[C@@H]2C(=O)Nc3ccccc3[S@@]2=O)cc1	17216100	ORMFPHAIBARLKU-SJMZUPBFSA-N	442.541	2.896	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	32504855	BEWFIYOCUZWTLU-VAIHUBBGSA-N	430.551	2.848	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312585	FGGBSRYTZIGAFZ-MJJLBULHSA-N	432.523	2.619	30	40	IFEB	
COc1cc(/C=C/C(=O)OCC(=O)NC(=O)Nc2ccccc2F)ccc1OCC#N	8744782	RFMPTNNUSRCYSI-VQHVLOKHSA-N	427.388	2.641	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c1	8858604	SFPXOWZMJMUKMW-FQEVSTJZSA-N	426.469	2.589	30	40	IFEB	
C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCc2ccc(F)cc2)C1=O	12407555	SXYLHRYCFZUWME-UHFFFAOYSA-N	447.488	2.610	30	40	IFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1	13726755	UCWPAPRLJNJMLS-IBGZPJMESA-N	446.500	2.806	30	40	IFEB	
COc1ccc(/C(C)=N/NC(=N)S[C@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1	14921434	MDLGMOBLTBEWRB-FZJZADEZSA-N	440.481	2.707	30	40	IFEB	
Cc1cc(C(=O)O)ccc1N=C1S/C(=C\c2ccc(OCC(N)=O)cc2)C(=O)N1C	408963058	MAJPAFQXOOLPGG-FIBLLSQRSA-N	425.466	2.791	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	12758940	ACXPJDXPMVNWMO-IBGZPJMESA-N	425.441	2.743	30	40	IFEB	
C[C@H](Oc1ccccc1C#N)C(=O)NCCN(C(=O)[C@@H](C)Oc1ccccc1C#N)C1CC1	58185583	MZZOUBVYQRQEAP-ZWKOTPCHSA-N	446.507	2.772	30	40	IFEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101317972	VGBGGHOZOIXJBL-VGHMCYQWSA-N	436.555	2.987	30	40	IFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cnn1-c1ccccc1	102515604	NIXKYQCHOQVAFA-JBCNATCCSA-N	431.496	2.559	30	40	IFEB	
N#Cc1cccc(-c2cc(C(=O)N3C[C@H](C[C@@H]4COCC(=O)N4)c4ccccc43)on2)c1	554640014	GCYLNUMWFWTGIN-ZWKOTPCHSA-N	428.448	2.862	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101304952	KQKCHKUQKBXKAB-QNWGQDPCSA-N	427.507	2.994	30	40	IFEB	
C=CCN1C(=O)[C@]2(C(C(=O)OC(C)(C)C)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21	989151	ZVHCGTNMQGCMGA-DEOSSOPVSA-N	440.496	2.836	30	40	IFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)s1	8827042	PTUPSQGIKBXTRB-GOSISDBHSA-N	445.516	2.810	30	40	IFEB	
C=CCn1c(SCC(=O)NCc2ccc(OC)c(C(=O)O)c2)nc2ccccc2c1=O	16050637	HGAYAAXXXCXMOM-UHFFFAOYSA-N	439.493	2.698	30	40	IFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCCN1CCO[C@H](c2ccccc2)C1	17178503	OFIWJTTWRQCTLF-FQEVSTJZSA-N	426.904	2.730	30	40	IFEB	
O=[N+]([O-])c1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCOCC1	35212608	RCWZHJIBZMYXSU-JCMHNJIXSA-N	440.481	2.897	30	40	IFEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NC[C@@H]2CCCO2)C1=O	409210324	KBCMTKCCPHIZDF-HAKPAVFJSA-N	434.901	2.684	30	40	IFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)OC	409353276	ZYOLBRGOSJZXCI-LBPRGKRZSA-N	445.859	2.977	30	40	IFEB	
C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccncc1	9633145	HDEJIQJEQGIJGS-UHFFFAOYSA-N	434.481	2.842	30	40	IFEB	
N#Cc1ccc(NCCNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])nc1	31576885	OUTPNRYNYLFBPT-UHFFFAOYSA-N	444.517	2.950	30	40	IFEB	
N#C[C@@H](C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1nc2ccccc2[nH]1	40089604	VROASYBDFKUKIE-INIZCTEOSA-N	433.493	2.600	30	40	IFEB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)[C@H](C)Oc3ccc(C#N)cc3)CC2)cc1	11000488	BHLAETYGDADKLC-SFHVURJKSA-N	427.526	2.557	30	40	IFEB	
CCc1nc(N2CCN(C(=O)CNCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	13609652	AQQMZRFSMGSMMK-UHFFFAOYSA-N	447.583	2.805	30	40	IFEB	
C[C@H](NCC(=O)Nc1sc2c(c1C#N)CCCCC2)c1ccc(S(N)(=O)=O)cc1	57355143	IEDRLTLGDZPALK-ZDUSSCGKSA-N	432.571	2.825	30	40	IFEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCCO)c(=N)c32)cc1OC	101097781	AQHRRPVUHXBMLV-IBGZPJMESA-N	439.512	2.930	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2CCN(C)C)c1	102746393	VMIXJIPKVKTBRH-MRJHHRETSA-N	440.496	2.696	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCCSc2ccccc2)CC1	3459272	JQVFFQHAUZIKMA-UHFFFAOYSA-N	429.567	2.964	30	40	IFEB	
N#Cc1cc(C(=O)c2ccccc2OCC(=O)NCc2ccccc2)cn(C2CC2)c1=O	14201423	RGBBOGVCWSPCOQ-UHFFFAOYSA-N	427.460	2.981	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	14244822	ALUPMDQIYANDGI-UHFFFAOYSA-N	445.516	2.781	30	40	IFEB	
COc1cccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)c1	19636416	BVHBCXRORNWRHH-HZHRSRAPSA-N	442.541	2.785	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	20028969	PGJRKXDZAYCQCM-JVMOKEISSA-N	427.453	2.591	30	40	IFEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccccc2)cc1	102369045	CHDRNYYZSZEUHM-AYWGPLOBSA-N	449.551	2.801	30	40	IFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)s1	8896687	YHYPGXADSMUFQI-GOSISDBHSA-N	445.516	2.810	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9488067	XLKXDLYTSMYPJR-DBWZVEGISA-N	444.534	2.570	30	40	IFEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1	12527068	VSNSUUHITMXGQN-SFHVURJKSA-N	436.512	2.637	30	40	IFEB	
O=C1/C(=C/c2c(F)cccc2Cl)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	20519225	GVICHRXTAGDOOG-NDENLUEZSA-N	432.879	2.911	30	40	IFEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1	23243118	HUYDACNMNDWUJD-UHFFFAOYSA-N	431.898	2.751	30	40	IFEB	
CCOC(=O)c1sc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1C	24768275	IFNGWZAVLDRAAR-OAQYLSRUSA-N	440.481	2.511	30	40	IFEB	
COC(=O)c1ccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N(C)C(C)C)c(C#N)c32)cc1	25463630	HZHVFACRVOHQDV-UHFFFAOYSA-N	445.483	2.518	30	40	IFEB	
CN1/C(=C\C(=O)COC(=O)Cn2nc(O)c3ccccc3c2=O)C(C)(C)c2ccccc21	32911177	XTPCODKYCOCTED-NDENLUEZSA-N	433.464	2.526	30	40	IFEB	
CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)Nc2ccccc21	59489819	AEFLWHIYJYPKMJ-UHFFFAOYSA-N	431.474	2.784	30	40	IFEB	
COc1c([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc2c(c1OC)OCO2	85409449	YRCYRHKVUCZTMQ-HNNXBMFYSA-N	434.408	2.855	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(C)cc2)cc1	101301655	XTUQXJZAONZVGJ-SFEJASTKSA-N	444.578	2.843	30	40	IFEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318128	NUPXXMIOKWNTNZ-NJOYMBDGSA-N	430.551	2.984	30	40	IFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1	102753004	RBHXCBDNIKFUSQ-GHNGSUTGSA-N	425.514	2.807	30	40	IFEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O	409307193	UBCJYGOYTHDETE-UHFFFAOYSA-N	446.257	2.822	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	9450355	GRPNXNDVOBJEKL-MMCXBBQTSA-N	432.542	2.708	30	40	IFEB	
CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@H](C)O[C@@H](C)C2)SC1=S	11614276	LCVHPNJIIRWQQB-RSKNLIDKSA-N	446.598	2.790	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN2Cc3ccccc3C[C@@H]2C(N)=O)n(-c2ccc(F)cc2)c1C	12526965	PAIYJBNPDRYRGP-JOCHJYFZSA-N	445.498	2.956	30	40	IFEB	
COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S2)cc1	13424202	XWSXQOGLUSDLNB-KZKMUKRCSA-N	440.481	2.734	30	40	IFEB	
COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	14069398	XIFBIDLCUKLILF-UHFFFAOYSA-N	441.919	2.929	30	40	IFEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNCCO)cc1	25179988	JKQADUHOWCRPSC-HXUWFJFHSA-N	443.931	2.566	30	40	IFEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(C(=O)c4ccco4)CC3)C(=O)O[C@@H]1C2	49662129	MHISSMBNWCQCTD-XWRUHHDXSA-N	428.529	2.564	30	40	IFEB	biogenic
Cc1oc(-c2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1	40267471	WLVCFMFTJJTWPB-UHFFFAOYSA-N	442.497	2.772	30	40	IFEB	
Cc1ccc(/N=C(\O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1	82055773	LLBWNZVBAWPLHP-UHFFFAOYSA-N	441.488	2.898	30	40	IFEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(N3CCN(CCO)CC3)cc2)c1	910151	PVLBBISXKWOCSK-FYJGNVAPSA-N	449.305	2.928	30	40	IFEB	
Cc1nn(C/C(N)=N/OC(=O)c2ccc(F)cc2)c(=O)n1-c1ccc(C(C)(C)C)cc1	8887698	VPCIGNGLPLXSRM-UHFFFAOYSA-N	425.464	2.908	30	40	IFEB	
N#Cc1c(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)nc(-c2ccccc2)c2c1CCC2	9410664	UQHAMBCTDSMJSM-FQEVSTJZSA-N	445.567	2.526	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1	9424498	ICOQIKJGOVFZMH-OAQYLSRUSA-N	438.480	2.749	30	40	IFEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCCn1ccnc1	13733686	KLMNZGSQTSXNCK-OAQYLSRUSA-N	449.511	2.911	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	118927521	OGDQCSZNJSAJKD-GJGXMDDMSA-N	436.520	2.691	30	40	IFEB	
N#Cc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1	409300858	AQFZOUPSWZUSNV-NHCUHLMSSA-N	440.411	2.883	30	40	IFEB	
C#CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409361478	SAXAPFIAXKVGSQ-UHFFFAOYSA-N	443.213	2.667	30	40	IFEB	
CCCCCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	6149705	DBTJTCGBKVYHBF-KEBDBYFISA-N	449.309	2.528	30	40	IFEB	
CC(C)Oc1ccccc1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	12650115	XWXIJCCTYOQUOJ-KGENOOAVSA-N	448.501	2.849	30	40	IFEB	
Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c1C#N	19055342	VDMCODSAOQLNSR-HSZRJFAPSA-N	429.436	2.748	30	40	IFEB	
N#Cc1cnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1N	23194109	PSYSSGSQSKJDNE-UHFFFAOYSA-N	444.564	2.956	30	40	IFEB	
O=C(Oc1ccc(/C=N/NC(=S)NC[C@@H]2CCCO2)cc1)c1cccc([N+](=O)[O-])c1	8883126	BURIAYWBIUDTLV-YPKZHZFPSA-N	428.470	2.791	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9450154	GCYBWGDTYIVFQA-AEPNEWLMSA-N	446.550	2.548	30	40	IFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9557043	NGWITHJCYGHYCN-VWLOTQADSA-N	448.475	2.607	30	40	IFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cnn1-c1ccccc1	102515594	NIXKYQCHOQVAFA-MRJHHRETSA-N	431.496	2.559	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)s1	102882881	GROYESYGPPBZNY-GHNGSUTGSA-N	445.516	2.653	30	40	IFEB	
O=C1C(=C2N[C@@H](c3ccccn3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)C(=O)c2ccccc21	1383298	ZRFQVLCSKNLVJP-ZVDOUQERSA-N	435.439	2.865	30	40	IFEB	
C=CCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1	27559368	DJNYTHPCMIAWPW-ZDUSSCGKSA-N	432.874	2.606	30	40	IFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(N)=O	1531281943	AIOLJWSXEYSYLK-FOKLQQMPSA-N	443.301	2.858	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC	9409703	YTSOEPRJNHAFCH-LFKKDODXSA-N	432.523	2.619	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9451980	IVDOLNLDQFVSJZ-MFHOCOOASA-N	444.578	2.925	30	40	IFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(CN2CCOCC2)c(C)cc1C	66089574	CRJNPOYJKKAUBI-HXUWFJFHSA-N	426.513	2.600	30	40	IFEB	
C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nccs1	72191853	NMYFRQQUCDYKBP-UHFFFAOYSA-N	432.506	2.972	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1F	102743579	QNIYLFJEXCUPHY-NHFXJNLRSA-N	436.443	2.938	30	40	IFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccc(OC)c2)N(CC)CC)c1	23074940	DPEPNZWQVAXNSH-JOCHJYFZSA-N	445.585	2.972	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	32507255	NSXUCMBHVCQSDA-YTCPRFGJSA-N	430.551	2.848	30	40	IFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(N2CCCCC2=O)cc1	35355058	UECMMBKJIKBJFR-UHFFFAOYSA-N	440.525	2.926	30	40	IFEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC	103730724	YTSOEPRJNHAFCH-VGHMCYQWSA-N	432.523	2.619	30	40	IFEB	
CC(=O)Nc1ccc(CN2CCOC[C@@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)cc1	247968796	XVPZPGRBVYBPFW-ISKFKSNPSA-N	435.528	2.774	30	40	IFEB	
C#CCN1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O	409054836	GVOOBWHIIJTFGJ-XYOKQWHBSA-N	429.235	2.978	30	40	IFEB	
C[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N/Nc1nn[nH]n1	409335282	LBYWWIAYPJLGJE-XCGVQGCYSA-N	427.513	3.312	30	40	IFEB	
C#CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409359542	OUWVQKGUWOKDIU-UHFFFAOYSA-N	443.213	2.667	30	40	IFEB	
C=CCOC(=O)c1c(C)n(S(=O)(=O)CC)c2cc(C)c(NS(=O)(=O)CC)cc12	6142926	PDOBDMJYNWODLL-UHFFFAOYSA-N	428.532	2.560	30	40	IFEB	
COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C\c3ccc(OC)c(OC)c3)S2)cc1	13388814	VSLWZOAAGQJVJC-GZTJUZNOSA-N	434.495	2.661	30	40	IFEB	
COc1cc(/C=C/c2nc(C#N)c(NCCCN3CCOCC3)o2)cc(OC)c1OC	16768473	HOXMOJDGZWNHBO-AATRIKPKSA-N	428.489	2.877	30	40	IFEB	
N#Cc1c(F)cccc1N1CCN(C(=O)Nc2cccc(Cn3cccnc3=O)c2)CC1	58066959	GAEZKJOAWBBATE-UHFFFAOYSA-N	432.459	2.656	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C	4454148	UYDSZLJNLVFBAW-WNYOCNMUSA-N	427.497	2.798	30	40	IFEB	
C=CCn1c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)nc2ccccc21	8705475	MYENOTJSDDXWBU-UHFFFAOYSA-N	427.530	2.846	30	40	IFEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1	15952776	JHKUIAYEGGBCEF-QAPCUYQASA-N	447.896	2.811	30	40	IFEB	
C=CCn1c(SCC(=O)c2cc(C)n(CC=C)c2C)nnc1[C@H]1CCS(=O)(=O)C1	21999414	ALKQJWMTYKJJLX-INIZCTEOSA-N	434.587	2.946	30	40	IFEB	
C=CCn1cnnc1SCC1=C(C(=O)OC)[C@H](c2ccccc2)NC(=O)N1C1CC1	25460474	CVIJWOBDMUOBCT-SFHVURJKSA-N	425.514	2.912	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	32504851	BEWFIYOCUZWTLU-CAYDIFKVSA-N	430.551	2.848	30	40	IFEB	
COc1ccc(CNC(=O)[C@H](C)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC	58512695	HHTDJJYZPPHXFG-IBGZPJMESA-N	436.556	2.788	30	40	IFEB	
O=C(CCCN1C(=O)c2ccccc2C1=O)C1=C(NCCO)C[C@@H](c2ccccc2)CC1=O	100168044	HVLIZCQSPYEAPJ-GOSISDBHSA-N	446.503	2.615	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)cc1	101312339	UEAWDADDXZQHGK-NJOYMBDGSA-N	430.551	2.848	30	40	IFEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)c1ccccc1	107291279	NJDWOJNNQXSLMX-UNOBOGTFSA-N	444.495	2.658	30	40	IFEB	
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(OC)c2)S1	408856317	BYDBCUJFYACLGG-ZDLGFXPLSA-N	427.482	2.768	30	40	IFEB	
CC(C)N1CCN(CC#CCOC2CCN(c3nccc(C(F)(F)F)n3)CC2)CC1	1889098155	HNXFUPGQDTXWOO-UHFFFAOYSA-N	425.499	2.510	30	40	IFEB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)n12	1016882	SOPSBNSOZKOYJR-UHFFFAOYSA-N	446.442	2.801	30	40	IFEB	
CCOC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	1758505	MGGJLUDZHXFKCV-PAFDXDHHSA-N	434.529	2.962	30	40	IFEB	
COC(=O)CSCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	8789626	AIJFMQZZYUFIQB-NSICTAEPSA-N	448.581	2.904	30	40	IFEB	biogenic
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)Nc3cccc(C)c3)c(OC)c2)C1=O	9233435	ABZUWVHBMIXIBM-LDADJPATSA-N	449.463	2.669	30	40	IFEB	
CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(c3ncc([N+](=O)[O-])cc3C#N)CC2)cc1	32806268	PKVHZBJCBQNCKE-HNNXBMFYSA-N	429.502	2.886	30	40	IFEB	
C=CCOc1c(Br)cc([C@@H]2CC(=O)N=C3NC=NN32)cc1Br	38201180	HATCNQJXIDXMAA-NSHDSACASA-N	428.084	2.952	30	40	IFEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OC	408903045	OJXIOQFDWLYTBM-XYOKQWHBSA-N	437.315	2.835	30	40	IFEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)N4CCC(O)CC4)cs3)n2)C1	585294597	SEKAMTOGNSZUQZ-HNNXBMFYSA-N	426.546	2.582	30	40	IFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1	8809495	KPTFOOIWRXTYEV-BUVRLJJBSA-N	432.484	2.511	30	40	IFEB	
CCN(CC)C(=O)CCN(/N=C/c1ccc(OC)cc1)C1=NS(=O)(=O)c2ccccc21	3671023	CWAMEOUKENTTDE-XQNSMLJCSA-N	442.541	2.739	30	40	IFEB	
C=CCn1cnnc1S[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	9641611	NYWQQSJLVUCOPT-OAHLLOKOSA-N	435.575	2.758	30	40	IFEB	
COc1ccc(/C=N/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC	13635940	PJNFGKOCKWLHMW-LPYMAVHISA-N	425.514	2.822	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c(C)c1	17138647	SYTNHIJNDRDRIL-HXUWFJFHSA-N	442.537	2.976	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1	18228663	HMUDZNXMYCOGQN-IOGQSSPCSA-N	434.514	2.678	30	40	IFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1cc(=O)n2c(n1)sc1ccccc12	24864578	FQUYUOGBOPIQFE-UHFFFAOYSA-N	434.477	2.762	30	40	IFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	33834390	HINJDGKTYIISTG-CCMJGWDWSA-N	443.496	2.967	30	40	IFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(Cl)c2c(c1)OCCO2	35421682	PNLCRSRIFYCWTE-UHFFFAOYSA-N	435.889	2.834	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	107946569	FSNVEWXSIOZVMV-CFQFYIMVSA-N	444.578	2.794	30	40	IFEB	
O=C(Oc1ccc(/C=N/NC(=S)NC[C@H]2CCCO2)cc1)c1cccc([N+](=O)[O-])c1	8883129	BURIAYWBIUDTLV-FNLSEGDXSA-N	428.470	2.791	30	40	IFEB	
COc1cc(/N=C(\C)N(C)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1	12351076	GCFSQBXLLLFCKE-KGENOOAVSA-N	436.490	2.572	30	40	IFEB	
Nc1nc2n(n1)[C@H](c1ccc(OCC(=O)O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2	18199136	DMJTZNQESRYNQY-HXPMCKFVSA-N	437.481	2.801	30	40	IFEB	
CC/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(O)cc1	57594403	NNTCHKQPNSWFEV-LVZFUZTISA-N	434.474	2.548	30	40	IFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1cccs1	100973096	CIWYERJYYMQTGW-AOMYARPXSA-N	435.552	2.952	30	40	IFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)c1	102483502	NWEFJLLROZIAPA-YDJIHCHBSA-N	428.485	2.979	30	40	IFEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccncc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102804066	MWFJSXVJTHNREQ-JBCNATCCSA-N	429.432	2.870	30	40	IFEB	
N#C/C(=N\Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2s1	8432901	WTKWGCNOQOKCEI-HAVVHWLPSA-N	427.511	2.657	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9187036	SBLVDECGMACIPU-DBWZVEGISA-N	430.551	2.535	30	40	IFEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccncc1)c1ccc(Cl)cc1	9409696	QCFOVWZVEYEZFG-RDJZCZTQSA-N	432.885	2.500	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	9463191	BOJHZSKJUJEDJJ-GOSISDBHSA-N	446.843	2.835	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)[C@H](C)Oc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	9580577	QRDZHQQUWCPLNL-FSNLBSFLSA-N	446.550	2.764	30	40	IFEB	
N#Cc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1	26227375	DFTYIGFPMPJCDX-UHFFFAOYSA-N	438.962	2.608	30	40	IFEB	
N#Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl	40160224	QXMJVWITSLQMMD-KRWDZBQOSA-N	447.900	2.775	30	40	IFEB	
C=CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(S(N)(=O)=O)ccc21	100874896	VUDGRKPQXMIXAX-UZYVYHOESA-N	430.536	2.887	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1	102543022	BBYZTMUNTLJABO-NHFXJNLRSA-N	439.468	2.895	30	40	IFEB	
C=CCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1	257208909	BOAPZHPKIDOUGP-SDZTWWDVSA-N	439.531	2.589	30	40	IFEB	
COC(=O)[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1	1728177	CRGZVZQOSILHGM-IEBWSBKVSA-N	433.482	2.653	30	40	IFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F	9312006	RMORMTKEIGBYTO-MRJHHRETSA-N	440.471	2.970	30	40	IFEB	
Cc1cc(-c2cnc(N3CCOCC3)nc2C2CCN(c3ncccc3C#N)CC2)on1	13566971	ACBAFMGBLAXEBD-UHFFFAOYSA-N	431.500	2.927	30	40	IFEB	
C=CCN(C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1nc2c(s1)CCCC2	21335434	VFNKXJLUUHCPKR-HSZRJFAPSA-N	436.537	2.934	30	40	IFEB	
CCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	85210469	ITYMTTQVNYAJAA-LSJJRCJASA-N	448.531	2.857	30	40	IFEB	
O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)o1	409041466	JOEPXSQKSJMANO-OBGFXNAGSA-N	447.403	2.940	30	40	IFEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c1	6286918	CSPKBGPFSLFHSQ-ZYZAVJBWSA-N	433.515	2.831	30	40	IFEB	
N#Cc1cccc(COc2cccc(NC(=O)CNC(=O)c3ccc4[nH]nnc4c3)c2)c1	72314253	RIFSFEGWOALZJD-UHFFFAOYSA-N	426.436	2.777	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1	101302038	GVTKZUZRDUJVHV-NSUIDEHESA-N	444.578	2.843	30	40	IFEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21	101313181	YJRGYDCAIDTYOB-MMTAYPJXSA-N	442.360	2.581	30	40	IFEB	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(Cc4ccccc4C#N)C3=O)cc21	408529748	JEQPAHWCZSSYKD-LSCVHKIXSA-N	449.448	2.893	30	40	IFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c1	8951524	RROGGRTVFBLYJR-OAQYLSRUSA-N	440.496	2.979	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c1C	9334170	JXBRSKCVPUYDGX-IBGZPJMESA-N	443.475	2.697	30	40	IFEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1[C@@H]1CCS(=O)(=O)C1	12763987	OELCMWPRPNLZOH-GDBMZVCRSA-N	448.570	2.688	30	40	IFEB	
O=C1C(=O)N(CCO)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102881180	BACCOOCEQUAPTG-UYTDBDHRSA-N	447.241	2.771	30	40	IFEB	
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)CSCC(=O)O	253498584	BISACJKFFWCVNW-MYWQAHBASA-N	436.570	2.607	30	40	IFEB	biogenic
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1	408886711	IMCNYXPJOKDLMJ-RCCKNPSSSA-N	446.506	2.775	30	40	IFEB	
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccccn3)C2)cc1	5413306	ZJOMTZROJMLPSR-PKOBYXMFSA-N	439.475	2.627	30	40	IFEB	biogenic,in-vitro
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1	9134912	PEOLIDOGFGUGFO-NCCQTLTRSA-N	448.541	2.788	30	40	IFEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314172	OGCXPNVUUKUQHM-SCQYRGFBSA-N	434.514	2.502	30	40	IFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cnn1-c1ccccc1	102877330	CPPGGGBOAMAYOS-JBCNATCCSA-N	431.496	2.559	30	40	IFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)C[C@@H](O)C(F)(F)F)c1	679694722	VZYAYNKBVZZKCW-GOSISDBHSA-N	442.459	2.717	30	40	IFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1	1791941	YJDXTSYGNFMXME-MNJKBJKMSA-N	446.528	2.973	30	40	IFEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	8994591	PIQOJQXIQSPNEO-AMKXLXOUSA-N	428.507	2.870	30	40	IFEB	
Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)Nc3sccc3C#N)CC2)cc1	9217650	YXMWUHFGWFEMRU-INIZCTEOSA-N	432.571	2.652	30	40	IFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1	12794291	BHLMXSBFKYNANF-UHFFFAOYSA-N	439.990	2.824	30	40	IFEB	
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N(C)C)ccc21	13008639	RAGQFWNCHFAYSD-NRFANRHFSA-N	439.947	2.952	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20057765	BGGWDOKFISSYPI-HXUWFJFHSA-N	426.469	2.589	30	40	IFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1	20229063	MXEOSYVAXUNPEH-HXUWFJFHSA-N	428.460	2.983	30	40	IFEB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2cccs2)c(=O)n1-c1ccccc1	33536214	NGCIWEZQGSVKSR-HYMVUHNRSA-N	445.573	2.830	30	40	IFEB	
N#Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1	57426540	CMFWLPPGIYKPJD-UHFFFAOYSA-N	434.452	2.922	30	40	IFEB	
C=CCN(Cc1ccc(OC)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O	58162867	WVMAXIHHKBEQDA-QHCPKHFHSA-N	425.460	2.816	30	40	IFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(O)c1	100640960	ZUHUKYOJROICEJ-ZQBYOIRZSA-N	443.496	2.965	30	40	IFEB	
COC(=O)COc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409072259	JMBGRGOJSICVDW-UFWORHAWSA-N	439.222	2.759	30	40	IFEB	
C=CCN1C(=O)N/C(=C\c2cc(Br)cc(I)c2O)C1=O	409127279	PISIMPJHLCBSNT-YHYXMXQVSA-N	449.042	2.838	30	40	IFEB	
Cc1nc(Nc2nc(C(=O)NCCOC(C)C)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294821	VGCLHCJBWKHUEZ-INIZCTEOSA-N	443.577	2.843	30	40	IFEB	
O=C(C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(Cl)cc1	1242390	VZCOJHFFADMSMJ-AWEZNQCLSA-N	427.873	2.613	30	40	IFEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1	8817850	IWKXBTZRCAGVPM-MRJHHRETSA-N	440.496	2.822	30	40	IFEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	8997101	PIQOJQXIQSPNEO-FCPHTXGTSA-N	428.507	2.870	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccc(OC)c3)nnc12	12522109	SMIRHGXXTWHHHI-UHFFFAOYSA-N	435.509	2.647	30	40	IFEB	
CS(=O)(=O)N1CCc2cc(C3=NN/C(=N\c4ccccc4[N+](=O)[O-])SC3)ccc21	12596319	GFKHLFGWSLUWIE-UHFFFAOYSA-N	431.499	2.645	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1	13692052	XMYFJYLTNMUJFW-FQEVSTJZSA-N	435.484	2.900	30	40	IFEB	
C=CCc1ccc(OC[C@H](O)Cn2cnc3cc(OC)c(OC)cc3c2=O)c(OC)c1	32907342	MWZARXXYKAGRQS-MRXNPFEDSA-N	426.469	2.591	30	40	IFEB	
CC(=O)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409341689	FJHZXPHSKIDPFX-UHFFFAOYSA-N	447.201	2.580	30	40	IFEB	
C[C@H](OC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)C(=O)Nc1ccccc1C#N	32869289	ZHBNEBNGTFPSPH-LBPRGKRZSA-N	427.379	2.839	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1	34761781	JNFRTKKHHLAGSK-UHFFFAOYSA-N	443.573	2.944	30	40	IFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1	13470767	WMMIWHJQMUAURK-FQEVSTJZSA-N	426.469	2.589	30	40	IFEB	
NS(=O)(=O)c1ccc(-n2cccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1	23380903	RGAZUMQYWMJWSR-UHFFFAOYSA-N	437.521	2.826	30	40	IFEB	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/N(CCO)C3=NS(=O)(=O)c4ccccc43)o2)cc1	27572081	YPWBZCQCQCCWFP-FYJGNVAPSA-N	440.437	2.632	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)cc1	32508228	NSZLPGPVBQJRRQ-AQJJMAKXSA-N	444.534	2.568	30	40	IFEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)N1	71283569	LSQDIWKOTVPBED-OWLNGIFZSA-N	433.390	2.521	30	40	IFEB	
C=CCOc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC	95951087	QCVJMCYLSNTKHC-GUBFPNNNSA-N	449.488	2.785	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC)c(I)c2)C(=O)NC1=S	408902563	KAVMZZSRNAYAEL-DHZHZOJOSA-N	442.278	2.503	30	40	IFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OC(C)=O	409407687	VHAPETHGBYUHQT-GVAFMPQTSA-N	433.258	2.524	30	40	IFEB	
Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)oc2c(F)cccc12	9464699	MHCUZJXLIPUNML-UHFFFAOYSA-N	427.457	2.899	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	13555186	GRPNXNDVOBJEKL-NCCQTLTRSA-N	432.542	2.708	30	40	IFEB	
C=C[C@]1(C)CC(=O)[C@@H]2[C@@](C)(O1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@@H](O)[C@@]21C	1077995404	KLAOOPRSOQWAOS-ONYCFDMASA-N	436.545	2.976	30	40	IFEB	biogenic
COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803298	ZGLNIUIZMGVKCX-OFBHVFLISA-N	439.464	2.845	30	40	IFEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	9234163	YTJDQLNJHNGXSL-WFDFJMSYSA-N	435.340	2.990	30	40	IFEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C	9263858	NLQFMIDZBWSCKA-UHFFFAOYSA-N	448.552	2.976	30	40	IFEB	
COc1nc(N/N=C/c2cccc([N+](=O)[O-])c2)nc(N/N=C/c2cccc([N+](=O)[O-])c2)n1	9659479	AFLZPUROABQICB-ROUMAOROSA-N	437.376	2.589	30	40	IFEB	
COc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	13022809	DUUFIOLHNNJTPF-UHFFFAOYSA-N	431.514	2.964	30	40	IFEB	
N#Cc1cccc(NC(=O)[C@@H]2SC(Nc3ccccc3)=C(C(=O)N3CCOCC3)C2=N)c1	18067144	LIWXLLILVCAUCR-HXUWFJFHSA-N	447.520	2.814	30	40	IFEB	
O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)o1	409041465	JOEPXSQKSJMANO-MQZDFCAUSA-N	447.403	2.940	30	40	IFEB	
Cc1nc(Nc2nc(C(=O)NC3CCOCC3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294353	QFFDOHHWPSVURK-OAHLLOKOSA-N	441.561	2.597	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1	9424751	OJZMCXXSFOPDDP-GOSISDBHSA-N	446.843	2.835	30	40	IFEB	
CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	13565607	KTAMEJWCEXINTC-QHCPKHFHSA-N	433.556	2.711	30	40	IFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	20291849	WSKFVIVEWKCPEU-NRFANRHFSA-N	438.480	2.693	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309826	ZMWWZQMTTBVTHD-DXQJNVGBSA-N	434.583	2.523	30	40	IFEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315396	NWFKIRPBGAVVHL-YMYHBSLRSA-N	448.541	2.544	30	40	IFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O	409362708	SKFVMGUMVLKFFI-NSHDSACASA-N	431.832	2.888	30	40	IFEB	
C=CCn1c(SCC(=O)NC(=O)c2cccn2C)nc2sc3c(c2c1=O)CCC3	14158965	GXZHVGGGRPQWDH-UHFFFAOYSA-N	428.539	2.520	30	40	IFEB	
CC(=O)N1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc21	17023074	TZIWRXPVJHNMNK-XDJHFCHBSA-N	448.189	2.975	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	32507256	NSXUCMBHVCQSDA-QSDHIIRHSA-N	430.551	2.848	30	40	IFEB	
CC(C)[C@@H](C(=O)OCC(=O)N(CCC#N)c1ccccc1)N1C(=O)c2ccccc2C1=O	39655801	IZZOTKMSLVAFAW-NRFANRHFSA-N	433.464	2.797	30	40	IFEB	
C=CCn1c(SCc2nnc(-c3cc(C)oc3C)o2)nnc1[C@H]1CCS(=O)(=O)C1	89582231	SEMLNJADADIPEE-ZDUSSCGKSA-N	435.531	2.918	30	40	IFEB	
Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	101310670	BKXYQYVGRQVFFG-YTCPRFGJSA-N	430.551	2.984	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(F)c2)cc1	102596414	SVDXQRDUGHOGQM-QNWGQDPCSA-N	434.514	2.678	30	40	IFEB	
COC(=O)[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409401792	CELAUUYQFURMJK-KMNSEVKQSA-N	447.285	2.530	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1	12758990	DBEZGYZOVFRAEF-NRFANRHFSA-N	438.480	2.606	30	40	IFEB	
COc1cc2ccccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	18039069	DXKJWCDVIMGXLJ-UHFFFAOYSA-N	435.505	2.867	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118935491	OTJRAKWLHKLUFY-XTCBLOAJSA-N	446.540	2.923	30	40	IFEB	
C=CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)s1	223616794	LKQORZZOWNEXPA-UHFFFAOYSA-N	430.602	2.797	30	40	IFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCN3CCCC3)C[C@H]1C)C2=O	604404912	IZAYUSYVXUCBJW-DMZKTXOQSA-N	434.920	2.849	30	40	IFEB	biogenic
COc1cc(/C=N/n2c(C)nnc2C)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	3421891	HPIPGBZVCWQJJO-RGVLZGJSSA-N	445.457	2.770	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	18198719	ZWOBWEIOFRSXBY-QFIPXVFZSA-N	436.508	2.996	30	40	IFEB	
C=CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)ccc1OC	31809292	KQTQFZWKIRRJJU-CQSZACIVSA-N	431.456	2.895	30	40	IFEB	
COc1ccc(S(=O)(=O)/N=C(\O)Cc2ccn(-c3ccc(F)cc3)n2)c([N+](=O)[O-])c1	78989426	UDCZLECSCZXPNR-UHFFFAOYSA-N	434.405	2.816	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)cc2)cc1	96458305	UXQYHGFROMJCGB-ZSBAHVMLSA-N	446.550	2.548	30	40	IFEB	
C#CCOc1cccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CCc3cnc[nH]3)c2=O)c1	604419328	TUROJCLNNMPNDM-FQEVSTJZSA-N	435.480	2.535	30	40	IFEB	
COC(=O)c1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)cc1	2153135	LAOWNDIXNLNKEC-SCRDLHCBSA-N	444.491	2.819	30	40	IFEB	biogenic
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)s1	8896691	YHYPGXADSMUFQI-SFHVURJKSA-N	445.516	2.810	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9446585	NWMLDMIGNOHKCC-MMCXBBQTSA-N	448.541	2.674	30	40	IFEB	
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)c(O)c(OC)c1	9963904	RHMIKENPVOOUTQ-MRDJGTGFSA-N	442.497	2.547	30	40	IFEB	
Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12808710	YLHLPGJXNQFQCN-UHFFFAOYSA-N	438.484	2.701	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	18251334	LMKWQTYCBJLRIX-MFHOCOOASA-N	444.578	2.925	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN)[C@@H]2c2ccc(OC)cc2OC)cc1	25179795	ZYYQCJQNYRDRAK-HXUWFJFHSA-N	426.469	2.640	30	40	IFEB	
CO/N=[N+](/[O-])CC(=O)Nc1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1	97965436	SYBSGVOOTOEWBI-GHVJWSGMSA-N	432.380	2.969	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9450147	GCYBWGDTYIVFQA-IBSNTXEOSA-N	446.550	2.548	30	40	IFEB	
CCOc1ccc(/C=N/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c1	20931343	SILSBXDKDDFKEP-LPYMAVHISA-N	425.514	2.909	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1	101300142	IGPVIQBUMPLRSZ-SFEJASTKSA-N	443.594	2.905	30	40	IFEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCOC)ccc1O	102932840	PMUUGRCBEYAIGX-YDJIHCHBSA-N	427.453	2.868	30	40	IFEB	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OCC	408901458	FJGBNZKNXRRKGG-UKTHLTGXSA-N	449.326	2.673	30	40	IFEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OCC	409346319	KBECYZVKEJSULT-UHFFFAOYSA-N	437.452	2.663	30	40	IFEB	
CSCC[C@@H](C(=O)Nc1nc2ccc(C#N)cc2[nH]1)N1C(=O)[C@H]2CCCC[C@H]2C1=O	1543403526	ARKNEZQOTJXMBF-VBQJREDUSA-N	425.514	2.670	30	40	IFEB	
CCO[C@H]1O[C@@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	4531078	VJNPFHBGYKJSRT-JGLNRKDHSA-N	425.547	2.718	30	40	IFEB	
C[C@H](CNC(=O)c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1	9530021	JLZYPLVYZZMXAJ-ZMYBRWDISA-N	429.567	2.710	30	40	IFEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)n1	9591065	MJUAZFJUVBZUOW-YVEFUNNKSA-N	435.452	2.904	30	40	IFEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@]2(NC(=O)c1ccco1)C(F)(F)F	13513945	RNYMVNLUPPTJMV-YUNKPMOVSA-N	440.418	2.975	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	35855927	FSNVEWXSIOZVMV-BGYGGASZSA-N	444.578	2.794	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(C)cc2)cc1	101301651	XTUQXJZAONZVGJ-SBONIWPVSA-N	444.578	2.843	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@H](COc3ncc(Br)cn3)C2)cc1	1775969491	AENQWLADHLKIQJ-AWEZNQCLSA-N	437.319	2.590	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)s1	102492264	OMUVVLALXFAUSP-UYTDBDHRSA-N	433.555	2.575	30	40	IFEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	408802402	ZULFZGMSMIUIOZ-LDADJPATSA-N	436.420	2.713	30	40	IFEB	
Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3sc4c(c3C#N)CCC4)=C2)cc1	9290004	GHUIYMANOCHZCG-UHFFFAOYSA-N	426.523	2.919	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CC2)cc1	10451621	CMIRRFBBKCPJIV-UHFFFAOYSA-N	429.929	2.776	30	40	IFEB	
CN(CC(=O)Nc1ccnn1Cc1ccccc1Cl)S(=O)(=O)c1ccc(C#N)cc1	12758461	ZGQYUNXFQMLSSJ-UHFFFAOYSA-N	443.916	2.716	30	40	IFEB	
C=CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(S(C)(=O)=O)ccc21	100874525	JUOSCBRIAVOFAF-MRCUWXFGSA-N	430.507	2.820	30	40	IFEB	
Cc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	100879720	BUFISGHYZHKMEO-NNGLLJABSA-N	431.495	2.818	30	40	IFEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@@]21C	123430387	VGWHXLPBXXDYHH-SFQGNZFOSA-N	448.556	2.955	30	40	IFEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(N3CCOCC3)cc2)n1	6136024	SVUDIWYEYVLYHU-KOEQRZSOSA-N	432.532	2.832	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ncc(-c4ccc(F)cc4)o3)CC2)cc1	12983622	YZBGTDXCSVRSHG-UHFFFAOYSA-N	426.473	2.859	30	40	IFEB	
CC1=C2[C@H]3OC(=O)[C@@H](CN4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)[C@@H]3CC[C@@]2(C)C=CC1=O	217379534	IZUSIXUHJQYHRF-OXOSUPNGSA-N	434.536	2.681	30	40	IFEB	
C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2ccc(Cl)cc2c1=O	3369933	YUZPUXVELXCGDL-UHFFFAOYSA-N	432.889	2.947	30	40	IFEB	
C#CCOc1cccc(CN2CCC[C@H](c3nn(CCNC(C)=O)c4ncccc34)C2)c1	12219519	AJWXTQGAABACBI-NRFANRHFSA-N	431.540	2.959	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1	13556940	IGPVIQBUMPLRSZ-VMDIXPSDSA-N	443.594	2.905	30	40	IFEB	
C=CCn1c(C)nnc1SCC(=O)N1CCN(Cc2cc(OC)c(OC)cc2C)CC1	22091072	ZQIFEMSBLCMECE-UHFFFAOYSA-N	445.589	2.535	30	40	IFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24192888	ZWAUWGRRZJCERR-VWLOTQADSA-N	433.508	2.737	30	40	IFEB	
COc1cccc(CN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	102626910	NWMLDMIGNOHKCC-SJYAKKJOSA-N	448.541	2.674	30	40	IFEB	
C=CCOc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c1	216886077	PSYJCRZNTHGJAQ-UHFFFAOYSA-N	429.542	2.581	30	40	IFEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)c1	408721685	XAQKGPWFSRNKHE-ZBKNUEDVSA-N	428.771	2.747	30	40	IFEB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC#N	408994702	ZRZNZIJLTLGEMK-SFQUDFHCSA-N	437.477	2.828	30	40	IFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)cc1	1531292141	HVRCJFKEZADMFA-FOKLQQMPSA-N	443.301	2.858	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	8789890	NTDDKQGHIJOKSN-WEXULQILSA-N	444.524	2.699	30	40	IFEB	biogenic,in-vitro
C=CCNc1nc(C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cs1	9723801	IVRSRHHPJSBSQO-UHFFFAOYSA-N	428.514	2.775	30	40	IFEB	
O=C1Nc2ccccc2/C1=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1	59489823	NJFYDCGOVSHETG-UHFFFAOYSA-N	443.485	2.928	30	40	IFEB	
C#CCNC(=O)CN1CCN(C(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)CC1	72255186	ROBOHVAFRIKASR-NRFANRHFSA-N	449.942	2.894	30	40	IFEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2Cl)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102617711	HKWKGZJVFBQBGS-SELCWUDQSA-N	446.843	2.679	30	40	IFEB	
C#CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409344435	GVGWAEGQCRYLJO-UHFFFAOYSA-N	445.216	2.601	30	40	IFEB	
COc1cccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9579588	PWUHOAARLAHRDH-IOGQSSPCSA-N	434.514	2.678	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C(=O)NC1=S	408903296	QJMLXKQOWCFUQZ-MHWRWJLKSA-N	440.481	2.824	30	40	IFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	13733114	HMCSVKCXMABIOK-LJQANCHMSA-N	444.919	2.590	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	20609431	IDJQZNDBBBHWMN-LIXBPZJASA-N	428.441	2.771	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1OC	102502516	MYXRYWBKABGANU-SELCWUDQSA-N	445.541	2.760	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1cccc(OC)c1)S(C)(=O)=O	220620338	UEDKGADFHFSGGW-FQEVSTJZSA-N	445.541	2.794	30	40	IFEB	
CCOCCCNC(=O)c1csc(Nc2cc(C)nc([C@@H]3CCCN(CC#N)C3)n2)n1	585294483	RWWQSIQWFUOMDU-MRXNPFEDSA-N	443.577	2.845	30	40	IFEB	
CCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(C#N)n2C(=O)[C@@H](c2cccs2)S1	6545884	ATXIMBJAYKZSFZ-XLNAKTSKSA-N	441.559	2.693	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c1	8858599	CZWKJABVXRAZCV-JOCHJYFZSA-N	436.508	2.996	30	40	IFEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1	12421313	MIWNWBIFIXWSNH-UHFFFAOYSA-N	438.509	2.871	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20218894	RFFCRMYNEHOUMX-HYGBKTPJSA-N	438.480	2.598	30	40	IFEB	
CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2cc(C3CC3)nc(SC)c2C#N)CC1	32850662	CBKITDIRNDHUNS-ZDUSSCGKSA-N	445.541	2.900	30	40	IFEB	
COc1ccc(CNC(=O)[C@@H](C)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC	58512703	HHTDJJYZPPHXFG-LJQANCHMSA-N	436.556	2.788	30	40	IFEB	
C#CCOc1c(Br)cc([C@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1OC	408826863	TZQOQQFLPOXGOR-OAHLLOKOSA-N	439.331	2.826	30	40	IFEB	
Cc1ccc(S(=O)(=O)N2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)cc1	1406214	ZXNQOQRHMAICOM-UHFFFAOYSA-N	430.913	2.831	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccsc3)CC2)n(C[C@@H]2CCCO2)c1C	22790927	GAHOTMPMJKGACC-FQEVSTJZSA-N	441.601	2.973	30	40	IFEB	
C#CCOc1ccc(CN2CCN(c3ccccc3[C@@H](O)c3nccn3C)CC2)cc1OC	57744253	LGUFRMUZINJDKW-RUZDIDTESA-N	446.551	2.845	30	40	IFEB	
Cc1cc(C)n2c(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)nnc2n1	9516392	GUIXRQBDOLCMGX-MRXNPFEDSA-N	439.545	2.941	30	40	IFEB	
COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc4c(c3)OCO4)S2)cc1	12417085	HGYPTMYFKAPCEA-JHGXHUTESA-N	441.465	2.792	30	40	IFEB	
C=CCn1cc(Br)c(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1	95993538	FQBHBLQGKBEEPI-GFCCVEGCSA-N	447.289	2.594	30	40	IFEB	
COCCCNC1=C(NC(=O)c2ccc(Br)o2)C(=O)c2ccccc2C1=O	102231867	DFRSFKVDRKMVBQ-UHFFFAOYSA-N	433.258	2.689	30	40	IFEB	
CC/N=C1\S[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1CC	102962246	CQNPNJYMSNVSLT-UWENYHRYSA-N	431.299	2.960	30	40	IFEB	
C=CCn1c(C)cc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)c1C	9154709	CUIQDSJICKFEIW-DEOSSOPVSA-N	435.480	2.626	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9448702	XHLAPHOKSAZYHF-MMCXBBQTSA-N	448.541	2.674	30	40	IFEB	
CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)N1CCN(C(C)=O)CC1)C2	49171693	PHMZYPZTABWRLR-GOTSBHOMSA-N	434.584	2.957	30	40	IFEB	biogenic,in-vitro
COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)C42CC2)cc1Br	100545034	MYSVMRLEHWWEFQ-NFXYOMQNSA-N	431.286	2.997	30	40	IFEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101300088	BNUGARDWMKBROQ-YMYHBSLRSA-N	447.557	2.736	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1F	102752637	NNNIXMKVNLVDFB-YDJIHCHBSA-N	444.459	2.571	30	40	IFEB	
CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(NC2=CCCCC2=O)c1N	1387657	VJVSXWIAVPKNIM-UHFFFAOYSA-N	426.860	2.980	30	40	IFEB	
CCOC(=O)C1=C(Nc2ccc(NC3=C(C(=O)OCC)C(=O)CS3)cc2)SCC1=O	1617377	BDRHPHNVAGHZLH-UHFFFAOYSA-N	448.522	2.692	30	40	IFEB	
C[C@@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1sc3c(c1C#N)CCCCC3)CS2	9441265	IMLWFQCPYNPDJB-VBKZILBWSA-N	433.555	2.824	30	40	IFEB	
CCN(C(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12)[C@H]1CCS(=O)(=O)C1	9493084	XBHXQBFTTFNJIC-HNNXBMFYSA-N	442.566	2.795	30	40	IFEB	
C=CCN1CCN(C(=O)Cn2cncn2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19015247	UBLHKTNWQMNDEF-NRFANRHFSA-N	447.514	2.800	30	40	IFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	20029034	ADPJUNZCXPRHHI-CYFODOTGSA-N	431.485	2.781	30	40	IFEB	
C#CCn1/c(=N/C(=O)c2ccc(OCCCC)cc2)sc2cc(S(N)(=O)=O)ccc21	100875580	VNMFOSVYGJVXKV-LNVKXUELSA-N	443.550	2.903	30	40	IFEB	
CCCN1C(=O)[C@]2(/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCOC)c2ccccc21	102892782	ZELCODJKSKUHNV-BOAGOGTPSA-N	438.480	2.957	30	40	IFEB	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	103686052	PLMKYGHASWACNG-LJQANCHMSA-N	435.436	2.613	30	40	IFEB	
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	254716670	RHHFNCUIJAEFFE-NWDGGSPOSA-N	428.525	2.685	30	40	IFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)cc1Br	8435352	MYSVMRLEHWWEFQ-YOMKSZLNSA-N	431.286	2.997	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9510433	HONQTOSAOOOLFR-DBWZVEGISA-N	428.535	2.733	30	40	IFEB	
C[C@H](Sc1nc2ccccc2n1CCC#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12556809	ITSJCOUTNUOWEP-ZDUSSCGKSA-N	429.527	2.717	30	40	IFEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN(C)C)cc1	13551921	WDVVJBPCYLSYAX-HXUWFJFHSA-N	438.480	2.622	30	40	IFEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1	19999622	NHLLDBINYKRNSD-OAQYLSRUSA-N	438.480	2.755	30	40	IFEB	
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(Br)c1OC	100300255	KAOBUIFRFVRRHR-WQIPKGSOSA-N	431.286	2.853	30	40	IFEB	
CC1(C)Cc2c(sc(NC(=O)CN3C(=O)[C@H]4CC(Cl)=CC[C@H]4C3=O)c2C#N)CO1	100574911	JQPIOQYTTALCMG-NEPJUHHUSA-N	433.917	2.927	30	40	IFEB	
O=[N+]([O-])c1ccc(O)c(/C=N/C(=S)N/N=C(S)\N=C\c2cc([N+](=O)[O-])ccc2O)c1	16385630	PASXZUGIGKYRRC-ZEELXFFVSA-N	448.442	2.528	30	40	IFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(-c3ccccc3OC)no2)cc1	32868721	TVSYKNPNLZULSO-UHFFFAOYSA-N	426.450	2.619	30	40	IFEB	
CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1cccc(C(=O)O)c1	57735614	CJBIXDWTSLHELX-UHFFFAOYSA-N	429.454	2.847	30	40	IFEB	
C[C@@H]1CC[C@H]2[C@H](CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	217445283	XSIDNRVZPCLOKP-TVQWBSBGSA-N	438.568	2.793	30	40	IFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	19861536	PHLACLYELRURET-VWLOTQADSA-N	449.482	2.652	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312595	SKTLJGHNULCFRC-AEZKDZDTSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318449	XHLAPHOKSAZYHF-FZVFMAQTSA-N	448.541	2.674	30	40	IFEB	
Cc1nc2ccc(OCC3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)nn2c1C	1888919576	WKQXUBUYXJSOKZ-UHFFFAOYSA-N	425.514	2.698	30	40	IFEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)O[C@@H]1C2	8952358	OPYGUEHXILVUGD-POERCMIPSA-N	438.568	2.794	30	40	IFEB	biogenic
CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	19999643	PYFDCTLTTOMWQG-NRFANRHFSA-N	440.496	2.979	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)c1C	20290555	IYUGRYZHDCSBDD-LJQANCHMSA-N	443.500	2.850	30	40	IFEB	
O=C(C[C@@H]1NC(N/N=C/c2ccc(Cl)cc2)=NC1=O)Nc1ccccc1OC(F)F	71284554	JPJFWSZPOXEPPC-WUJFOHIQSA-N	435.818	2.748	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1	101305856	OUGHJTGHPSRKOV-CAYDIFKVSA-N	430.551	2.848	30	40	IFEB	
C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1)S(C)(=O)=O	223845958	LYRYWWRWSDROFC-HNNXBMFYSA-N	436.555	2.533	30	40	IFEB	
Cc1c(Cl)cccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	9293335	NNPQQVSEFMPGQF-BAEHRGANSA-N	430.935	2.505	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	9446694	SKTLJGHNULCFRC-WLSHBCHJSA-N	446.550	2.548	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)[C@@H](C)Oc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	15894486	QRDZHQQUWCPLNL-CBPDHOOOSA-N	446.550	2.764	30	40	IFEB	
Cc1nn(-c2ccc(=O)[nH]n2)c2c1[C@H](c1ccc(Oc3ncccc3C#N)cc1)CC(=O)N2	36357413	ZICBWDJRHBYLNL-KRWDZBQOSA-N	439.435	2.797	30	40	IFEB	
COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=N/Nc2ccc(S(N)(=O)=O)cc2)cc1	100789047	XYDXTIIRAPFZPL-NJNXFGOHSA-N	449.492	2.562	30	40	IFEB	
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318132	NUPXXMIOKWNTNZ-QSDHIIRHSA-N	430.551	2.984	30	40	IFEB	
COc1cc(OC)cc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1	103730718	LMEHRGKQSMYIHO-JDGZLABWSA-N	432.523	2.619	30	40	IFEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OC(C)(C)C)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21	989150	ZVHCGTNMQGCMGA-XMMPIXPASA-N	440.496	2.836	30	40	IFEB	
Cc1ccc(/C=c2\s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1	2235492	OCMMNCFHXALTDD-RXGDTHHRSA-N	441.512	2.620	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2F)cc1	9460829	VPVNMYJLFLTRHE-FQEVSTJZSA-N	429.444	2.812	30	40	IFEB	
C=CCn1c(SCC(=O)NC(=O)NCCOC)nnc1-c1ccc(C(C)(C)C)cc1	13146428	GDCFXZXQYRHVFG-UHFFFAOYSA-N	431.562	2.993	30	40	IFEB	
C#CCNC(=O)CN1CCN(C(=O)Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)CC1	72255188	ROBOHVAFRIKASR-OAQYLSRUSA-N	449.942	2.894	30	40	IFEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311073	ZYXNUOOAIYOQDR-BCJDZXADSA-N	442.868	2.607	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1	102744706	BEFPGQMFFAURMZ-NHFXJNLRSA-N	444.459	2.571	30	40	IFEB	
COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)c1	408730931	WILKCBIANVCAAE-XOYGFPHKSA-N	447.560	2.899	30	40	IFEB	
C#CCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC	33042685	NVCHLEPGZGMMHO-RGVLZGJSSA-N	437.861	2.890	30	40	IFEB	
N#Cc1c(CCCNc2nccc(C(F)(F)F)c2I)n[nH]c1N	95437084	ZCLQVMJMDHZAKW-UHFFFAOYSA-N	436.179	2.927	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1	6446104	FSTNCBWXSVZBTQ-MRXNPFEDSA-N	447.241	2.928	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1	8893402	XWKBGAWLYMXZRU-NRFANRHFSA-N	438.480	2.755	30	40	IFEB	
C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O	13129042	JPXOWLCKIORXMZ-IBGZPJMESA-N	427.804	2.526	30	40	IFEB	
CCc1nc(N2CCN(C/C(O)=N/C[C@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2	20590942	WSBRAURDDPVEFC-QGZVFWFLSA-N	441.576	2.624	30	40	IFEB	
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@]1(C#N)[C@]21C(=O)N(Cc2ccccc2)c2ccccc21	227190361	NCLXADIGAJSLKZ-KMDXXIMOSA-N	441.491	2.602	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nnc12	3312522	WBEBNYABDTVJBW-UHFFFAOYSA-N	436.453	2.869	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)c1C	8836632	XQYOQGSMUALGTQ-ASBZNUFUSA-N	439.512	2.710	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8981578	CPCGWLFQLTYAHT-HOGKFDNTSA-N	436.508	2.839	30	40	IFEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1	13240825	FNSCGFVBHDMBTL-WYMPLXKRSA-N	436.903	2.890	30	40	IFEB	
CCc1c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cnc2ncnn12	32824390	DGFJUYDURJHHTK-UHFFFAOYSA-N	443.467	2.761	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC	33936332	AOGIKVKQUUQERL-LLSQANQASA-N	443.496	2.880	30	40	IFEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(CC=C)C2=O)cc1OC	409126419	OVZZMLWDKVZWBC-LCYFTJDESA-N	440.237	2.943	30	40	IFEB	
Cc1nn(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c(=O)c(C#N)c1C	13163713	KJZGSHKUGSWPAL-UHFFFAOYSA-N	436.493	2.798	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	15609460	QKJUADHGYJJVCZ-UHFFFAOYSA-N	441.553	2.950	30	40	IFEB	
CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(C)c2cc(Br)c(OC)cc12	19881346	YEHGOANXVBYMKW-UHFFFAOYSA-N	449.349	2.767	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(=O)OC)cc1	33936370	GZSFKJPQRLRXNY-QHLBDZCJSA-N	441.480	2.649	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O	51316048	SKLGNQLCPRHQCP-UHFFFAOYSA-N	432.249	2.890	30	40	IFEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cnn1-c1ccccc1	102877326	CPPGGGBOAMAYOS-MRJHHRETSA-N	431.496	2.559	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1	9370469	OLOWPCQQIOWHFM-JOCHJYFZSA-N	436.508	2.996	30	40	IFEB	
COc1ccc(/C=C/C(=O)N[C@H](C(=O)OCC(=O)Nc2sccc2C#N)C(C)C)cc1	9501395	QTZOWTNJGINJMM-ZGBFETHSSA-N	441.509	2.964	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	9580640	NRQXCCORXAWBTA-KEBPIHCLSA-N	437.852	2.874	30	40	IFEB	
C=CCN1C(=O)[C@H](CC(=O)NCC)S/C1=N\c1ccc(I)cc1	13942615	QQSUBXZIKUKPEK-LAVFMPCWSA-N	443.310	2.935	30	40	IFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1	102608056	VKHGOEVXKRBPPJ-MSBDTBHYSA-N	436.555	2.640	30	40	IFEB	
CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc21	226661651	QCCRIMXUURVUJL-YWSFBESFSA-N	431.492	2.900	30	40	IFEB	
N#Cc1ccccc1NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	3337561	ALMFDQQOQGFGOD-SFHVURJKSA-N	447.900	2.547	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4428501	OGDQCSZNJSAJKD-IJUIUGIXSA-N	436.520	2.691	30	40	IFEB	in-vitro
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	9450809	GMXGKUIUZPUYLI-IRVOCUCSSA-N	430.551	2.751	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	9579981	FYDFVCWDOMJPGH-RLCYIWLXSA-N	434.514	2.678	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	9580415	MXRYBCAFOQBVRU-IJVGZKLBSA-N	434.514	2.895	30	40	IFEB	
Cc1cccc(N/C(N)=N\c2nc(O)cc(CSc3nnnn3-c3ccccc3)n2)c1	20477880	COEZGQQANPLCHH-UHFFFAOYSA-N	433.501	2.817	30	40	IFEB	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@@H](C)COC)C1	36383339	VRNMYRSDOYQESS-BBWFWOEESA-N	440.500	2.595	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)s1	102866519	RAURIMRDZXGPBQ-SELCWUDQSA-N	427.526	2.514	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1	9186507	KBZYWILYYCODEP-LJQANCHMSA-N	428.510	2.667	30	40	IFEB	
N#Cc1c(N2CCN(CC(=O)Nc3nccs3)CC2)nc(-c2ccco2)c2c1CCC2	13609355	XVGVTBCJWRVDIF-UHFFFAOYSA-N	434.525	2.919	30	40	IFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1	13683031	TXYBZIMWUBUVRA-HXUWFJFHSA-N	442.516	2.574	30	40	IFEB	
COc1ccc(-c2nc(SCC(=O)NCCOc3ccccc3)[nH]c(=O)c2C#N)cc1	32882989	BGBJOQOMPVZASW-UHFFFAOYSA-N	436.493	2.604	30	40	IFEB	
CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c[nH]c2c1	36358464	HLAQGBKNXYGFAB-NRFANRHFSA-N	446.511	2.977	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1	101305970	AEOHWAMJNNNITR-LNQCCUSDSA-N	434.514	2.678	30	40	IFEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1	103539304	NGPYZQVKGHLXAL-HDICACEKSA-N	440.539	2.962	30	40	IFEB	
C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O	4144478	BUHQGQIATRYXKM-UHFFFAOYSA-N	432.527	2.972	30	40	IFEB	
COc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)S2)cc1	9288069	CXGZVGMWRIQCOJ-KZKMUKRCSA-N	440.481	2.734	30	40	IFEB	
COc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1OC	12887278	NZWIJBGCYYJUDE-UHFFFAOYSA-N	443.525	2.923	30	40	IFEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2ccccc2-c2cccnc2)C1=O	19291164	RRKOWPIZWSQCLR-NRFANRHFSA-N	429.524	2.811	30	40	IFEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NCCc3ccccc3)CC2)c(C#N)c2c1CCC2	20650665	UGEATVYBPRJNSW-UHFFFAOYSA-N	445.567	2.573	30	40	IFEB	
Cc1oc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N(C)Cc1ccccc1	40284999	YGHWLFBGPOJNDR-UHFFFAOYSA-N	443.529	2.909	30	40	IFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	101312777	PTGFAGSNFNYCJZ-WLLWXBRJSA-N	426.560	2.741	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318342	YMKSPBJHXBDBJS-YTCPRFGJSA-N	430.551	2.535	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)[C@H]1CCCO1	105349683	WGHIYLJRVSAVDE-WXRBZQCMSA-N	435.354	2.774	30	40	IFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)Nc2ccccc2)c2ccccc2)cc1	40115326	FQOLYQRJNWJJDI-QFIPXVFZSA-N	447.516	2.708	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccncc1	102930666	HOZDJLGTBDWIEX-YDJIHCHBSA-N	441.915	2.879	30	40	IFEB	
CC(C)C[C@@H](C(=O)OCC(=O)Nc1sccc1C#N)N1C(=O)c2ccccc2C1=O	9562188	JDVJVJBWSFECJW-INIZCTEOSA-N	425.466	2.812	30	40	IFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1	11952049	ZTYNBHCFAOHDGS-UHFFFAOYSA-N	428.558	2.545	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1F	13692673	ABJISVFJBGWDLX-FQEVSTJZSA-N	444.459	2.728	30	40	IFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1cccnc1	20310097	HNEHCBCHOZJXAT-QGZVFWFLSA-N	446.301	2.690	30	40	IFEB	
CCCn1c(=O)/c(=C/c2c(C)nn(C)c2C)s/c1=C(\C#N)C(=O)c1cccc(Cl)c1	104810014	MSPLYJLOEMSPFZ-QEYQBEGQSA-N	440.956	2.710	30	40	IFEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c1	408721581	VDGJOPPWGMTGFO-LPYMAVHISA-N	438.423	2.945	30	40	IFEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	408939433	MNAXGZPPDOJBCZ-LFIBNONCSA-N	425.784	2.927	30	40	IFEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409242895	PPDITZVTBYKIPB-CPNJWEJPSA-N	433.464	2.801	30	40	IFEB	
CCOc1c(I)cc(Br)cc1/C=N/NC(N)=S	676149	SULRHGWARXSIQB-LHHJGKSTSA-N	428.093	2.620	30	40	IFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)NCCCC(=O)O)ccc3C2=O)cc1OC	8791002	LPCZRISXYATDOM-JAIQZWGSSA-N	441.436	2.680	30	40	IFEB	biogenic
Cn1c(NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(C#N)c(=O)n(C)c1=O	22195444	VLTWTHPEEBPNNT-UHFFFAOYSA-N	430.443	2.560	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32508359	HEIBDQWIRIQVJE-LPDJZZSPSA-N	444.578	2.843	30	40	IFEB	
COCCN(CCC#N)S(=O)(=O)c1c(Br)cc(F)cc1Br	78405422	CNNTVFQTMRQLIM-UHFFFAOYSA-N	444.120	2.901	30	40	IFEB	
O=C(CCCN1C(=O)c2ccccc2C1=O)C1=C(NCCO)C[C@H](c2ccccc2)CC1=O	100168050	HVLIZCQSPYEAPJ-SFHVURJKSA-N	446.503	2.615	30	40	IFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccco4)n(Cc4ccco4)c3nc12	100571244	HSLVLERSHNOGAH-LHLOQNFPSA-N	425.404	2.805	30	40	IFEB	
COc1ccc(/C=N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1OC	1780102	OVDZYPQEKHJBIV-IRDPPEATSA-N	429.454	2.723	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCn2ccnc2)c1	13688579	JBTHSXUJAFFEFE-OAQYLSRUSA-N	449.511	2.911	30	40	IFEB	
Cc1ccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1C	35291924	QVSADQQTELYVCL-UHFFFAOYSA-N	438.509	2.885	30	40	IFEB	
CN1C(=O)C(=Cc2cc(Cl)c(OCC#N)c(Br)c2)C(=O)N(C)C1=S	59139416	ZJQDUGNBSNRDMM-UHFFFAOYSA-N	428.695	2.604	30	40	IFEB	
C#CCOc1c(I)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OC	408930505	XXKVPMFNUGEWMM-PKOZXGCMSA-N	442.278	2.844	30	40	IFEB	
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1	3364720	ROHVDCMJCYSQSR-UHFFFAOYSA-N	440.344	2.529	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCn2ccnc2)c1	13688577	JBTHSXUJAFFEFE-NRFANRHFSA-N	449.511	2.911	30	40	IFEB	
C=CCOc1c(CN2CCC[C@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cccc1OC	19568249	SBFAQRNVKSJQEA-SFHVURJKSA-N	440.544	2.560	30	40	IFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	33936439	OJEZSJGIAHDCQD-OACQNMCBSA-N	441.480	2.982	30	40	IFEB	
Cc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	100879723	BUFISGHYZHKMEO-ZNWLFMFGSA-N	431.495	2.818	30	40	IFEB	
C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc21	8958824	VFQZOCFFXVWOJK-UHFFFAOYSA-N	433.464	2.859	30	40	IFEB	
C=CCn1c(=O)n(CC(=O)c2ccccc2)c2c(C(N)=O)nc(-c3cccc(F)c3)nc21	12219399	GHWCFSNBWNUWMX-UHFFFAOYSA-N	431.427	2.567	30	40	IFEB	
CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1cccc(C#N)c1	40119068	ILXCCZJLVFOKHJ-QGZVFWFLSA-N	430.511	2.609	30	40	IFEB	
CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409407666	VFAHXHYDLYUGLW-TUEPYVCHSA-N	446.887	2.820	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1	6196071	COIRAZHAZULBNA-CCMJGWDWSA-N	443.496	2.967	30	40	IFEB	
C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)n1	8917358	UIFKIQBDIWSREK-GFCCVEGCSA-N	427.935	2.831	30	40	IFEB	
Cc1cc(C)n(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(=O)c1C#N	9192222	LIJOBPQIWXSGRL-UHFFFAOYSA-N	434.418	2.831	30	40	IFEB	
CCN(CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)C[C@H](C)C#N	40158308	QERDTFIBARRWAD-AYCSXLNKSA-N	434.949	2.974	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306309	QUWNIVBAZVSUEP-ZRFXMRQPSA-N	434.514	2.678	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)cc1OC	9271547	VSYKHXMZQHWIBU-GOBJLOIFSA-N	425.437	2.990	30	40	IFEB	
COc1ccc(C(=O)OCC#N)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	9616319	TZPUWRSTPJIDKM-UHFFFAOYSA-N	449.916	2.540	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	13555655	UZVBONSAXQMDMH-XMNZFODUSA-N	434.514	2.678	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	33936360	CNLXETIZSUIMJV-CFSSXQINSA-N	426.513	2.929	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@@H]2c2ccc(OC)c(OC)c2)cc1	8934873	WWQURKFEVQKVJS-HXUWFJFHSA-N	441.436	2.765	30	40	IFEB	
C=CCNc1nc(C(=O)OCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)cs1	22107849	SIRPXKHKPMYBJB-UHFFFAOYSA-N	449.558	2.718	30	40	IFEB	
C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)/C=C1/N(C)c2ccccc2C1(C)C	27555746	XKBUZAVAKKYRSS-NSMHLIOHSA-N	425.554	2.966	30	40	IFEB	
COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102715280	XGBGGHGQUSTTOZ-GHNGSUTGSA-N	446.525	2.757	30	40	IFEB	
CC1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)C=C(O/N=C2/C(=O)Nc3ccccc32)C1=O	102927081	AKWCEPZHWANMFV-MYYYXRDXSA-N	435.461	2.911	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	8994440	QRPOVOUVLGGIJP-LGCYAQKOSA-N	436.580	2.596	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9487394	CPSQKZLQTHUIII-DBWZVEGISA-N	444.534	2.570	30	40	IFEB	
CCn1c(CCC(=O)Nc2cccc(C#N)c2)nc2cc(S(=O)(=O)N(C)C)ccc21	10741211	IJDBVQJWFYJBSW-UHFFFAOYSA-N	425.514	2.749	30	40	IFEB	
N#C/C(C(=O)Nc1ccc(F)cc1)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	13043479	WYSFGAQMOAKBMU-KKYBAHIESA-N	442.475	2.575	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Br)cc1)c1ccco1	9471237	CZGDGLWBQUKVGJ-INIZCTEOSA-N	436.258	2.629	30	40	IFEB	
Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)n1C1CC1	13121112	MJLKRWGSJVUEJA-BJMVGYQFSA-N	438.553	2.858	30	40	IFEB	
N#Cc1cc2c(nc1N1CCN([C@@H](C(=O)O)c3c[nH]c4cc(CO)ccc34)CC1)CCCC2	36357456	ZWWSQBSPQQKDIO-HSZRJFAPSA-N	445.523	2.754	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)c1OC	102873745	ZZYQVRJWDIMIKY-GROYHEBESA-N	445.541	2.760	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1	13556713	QYYMOZFWJLTLDC-NJOYMBDGSA-N	430.551	2.535	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)=O)cc2)cc1	9409464	PUFSSVYCILJFJH-DQBSXFRDSA-N	444.534	2.813	30	40	IFEB	
Cc1nn(CC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c(=O)c(C#N)c1C	12753839	UZPUUKPDTCBQAO-SFHVURJKSA-N	432.480	2.873	30	40	IFEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)c2cnccn2)CCO1	19016013	PTKVSEKHNJWGOA-SANMLTNESA-N	442.519	2.900	30	40	IFEB	
COC[C@H](C)N1C(N)=C(c2nc3ccccc3[nH]2)C(=O)/C1=N\Nc1cccc(C(C)=O)c1	101614497	MILGXLGIRSQLHO-YTZULBALSA-N	432.484	2.738	30	40	IFEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1	102707128	ZILQAZFWJAACNF-QSDHIIRHSA-N	430.551	2.649	30	40	IFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F	102736174	VLQFXBGQAHESDZ-YDJIHCHBSA-N	437.475	2.885	30	40	IFEB	
COC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604404891	ILZSIIXNBDTFOB-NFBGKYEXSA-N	425.437	2.542	30	40	IFEB	biogenic
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)C(C)C)ccc3C2=O)c1	8790378	FZBUJGGPFCURQG-LYFUXTGPSA-N	425.437	2.916	30	40	IFEB	biogenic
COC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccco2)CC1	8834453	IBYOEXNLJGLDAS-QGZVFWFLSA-N	433.468	2.536	30	40	IFEB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1cccc(C#N)c1	9128912	XIDFBRGQHDPAOE-UHFFFAOYSA-N	449.554	2.932	30	40	IFEB	
C/N=C1/S[C@@H](CC(=O)Nc2ccccc2F)C(=O)N1/N=C/c1ccc(O)c(OC)c1	9492950	AYDHTSYTLFUMCN-SEKBFPQBSA-N	430.461	2.832	30	40	IFEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccccc1[N+](=O)[O-]	12285351	OHRXQJUACRDGCX-UNEBPCJRSA-N	428.470	2.938	30	40	IFEB	
Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	16779056	VHGWFCZCTRYCHU-QFNLQLBXSA-N	438.512	2.744	30	40	IFEB	
CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)Nc3ccccc32)CC1	59489829	IHFBYWZGFRBGQR-UHFFFAOYSA-N	443.485	2.784	30	40	IFEB	
C#CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408566123	MVLDFRIIYHOXJV-UPNLOYSTSA-N	441.871	2.883	30	40	IFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)OCC	409408824	ZMUUAMIWXYDSTN-SNHGZMDHSA-N	438.480	2.507	30	40	IFEB	
C=CCN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)CC1	526052243	ISRAIGUEFZQMGC-UHFFFAOYSA-N	439.331	2.819	30	40	IFEB	
CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1	8426331	RIUAPSLTIDIDRL-MRXNPFEDSA-N	446.573	2.926	30	40	IFEB	
O=C(C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccc(Br)cc1)Nc1ccccc1	103017694	JGQDYKTZTUYCKP-MRXNPFEDSA-N	440.297	2.934	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)cc1C(F)(F)F	548523931	ABXMAJMROQOFFV-UHFFFAOYSA-N	441.387	2.582	30	40	IFEB	
N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)c(Cl)c1)c1nc2ccccc2[nH]1	9090785	XVTZDGFZNCQDCA-KOEQRZSOSA-N	444.904	2.577	30	40	IFEB	
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19015241	ZHMZOMONSGPDBX-NFBKMPQASA-N	449.526	2.787	30	40	IFEB	
CCOC(=O)Cn1ncc([C@@H](C#N)c2nc3ccccc3n2CC)c(Br)c1=O	26511211	SHDKCBDGBXRUIX-GFCCVEGCSA-N	444.289	2.594	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101313685	QCDVEZLSLHNPQJ-AEZKDZDTSA-N	446.550	2.548	30	40	IFEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OCC#N	409358077	JSSWTLPWMNTICG-PDGQHHTCSA-N	429.498	2.892	30	40	IFEB	
CC(C)N1CCN(CC#CCOC2CCN(c3cncc(Br)c3)CC2)CC1	1889122809	WPDFOCBOTBBTJY-UHFFFAOYSA-N	435.410	2.859	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	9580478	KQKCHKUQKBXKAB-XCJAOTHZSA-N	427.507	2.994	30	40	IFEB	
N#Cc1c(N2CCN(C(=O)CNC[C@H]3CCCO3)CC2)nc(-c2ccccc2)c2c1CCC2	13609039	SXRNWWJCIPAZIR-HXUWFJFHSA-N	445.567	2.526	30	40	IFEB	
CCOC(=O)/C(C(=O)c1ccccc1)=C(N)\N=C(/N)Nc1nc(C)c2cc(C)c(C)cc2n1	101257187	LQQUTAYLXFARFP-VZCXRCSSSA-N	446.511	2.898	30	40	IFEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315292	UZQYWUMCLOYHFA-FZVFMAQTSA-N	432.542	2.708	30	40	IFEB	
N#Cc1cccc(NC(=O)[C@H]2SC(NCc3ccco3)=C(C(=O)N3CCCC3)C2=N)c1	102183500	IFBNKAHXRJSWKI-IBGZPJMESA-N	435.509	2.849	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(C)cc2)cc1	102896124	OXDSMVAWJMRMKO-MRJHHRETSA-N	425.481	2.824	30	40	IFEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118919137	JQASNYDWCUYKKR-VMDJOOSYSA-N	442.556	2.887	30	40	IFEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3c(CC)cccc23)C1=O	409129975	LNIJUBOSCMDVTP-UYRXBGFRSA-N	437.521	2.732	30	40	IFEB	
CNC(=O)N(O)[C@@H]1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C	8951469	VZMLHRHMLYUXOR-MIUNIBSDSA-N	433.353	2.958	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCc2ccccc2C1	9327662	DTFDLNNWKPGYTG-UHFFFAOYSA-N	437.525	2.664	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC	11907194	YTSOEPRJNHAFCH-DJCGZYENSA-N	432.523	2.619	30	40	IFEB	
CN(CC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C#N)cc1	22965497	QNGZZKPNTFCHTO-UHFFFAOYSA-N	429.542	2.671	30	40	IFEB	
C=CCN(Cc1ccc(OC)cc1)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O	58162868	WVMAXIHHKBEQDA-HSZRJFAPSA-N	425.460	2.816	30	40	IFEB	
COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OC)c(OC)c2)cc1	59401604	DACXQMXBPFUJSS-VCHYOVAHSA-N	429.292	2.787	30	40	IFEB	
CCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1	100496383	ZXEGNICJDAMIAX-QQZPLFJDSA-N	441.469	2.917	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(C)cc2)cc1	101301661	XTUQXJZAONZVGJ-ANUZPMASSA-N	444.578	2.843	30	40	IFEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1	408693281	MJMJLMCOISNWAU-UHFFFAOYSA-N	432.498	2.533	30	40	IFEB	
COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(C)=O)=C(C)N=3)cc1	408730233	PEUTWUOGFWQIGV-IMEWXKHHSA-N	434.517	2.841	30	40	IFEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc21	8959626	RWZICARYMBKCPE-UHFFFAOYSA-N	433.464	2.859	30	40	IFEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1	9033130	SPBIBRXNKOQCQB-IBGZPJMESA-O	427.477	2.913	30	40	IFEB	biogenic
N#Cc1c(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)sc2c1CCC2	19630940	DGLCRRVDTRKESC-ZDUSSCGKSA-N	440.550	2.908	30	40	IFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC	32504216	JJSSJXMANICRDT-WLLWXBRJSA-N	426.560	2.741	30	40	IFEB	
COc1ccc2nc(NCCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C#N)cc2c1	35313918	NGGVMKDQHXWFMB-UHFFFAOYSA-N	441.469	2.804	30	40	IFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312925	DXRZTGNVBZUIHJ-NJOYMBDGSA-N	430.551	2.984	30	40	IFEB	
CC(=O)N1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc21	104159565	TZIWRXPVJHNMNK-CYVLTUHYSA-N	448.189	2.975	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1	225800631	OJRYEKJIGXJAOI-SNVBAGLBSA-N	443.532	2.518	30	40	IFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)c(OC)c1	4763082	QNONCVJEOYXUBE-ZQBYOIRZSA-N	443.496	2.965	30	40	IFEB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccccc2F)N2NN=NC2=N1	10232356	LAVYXDITZMLMBT-SFHVURJKSA-N	439.403	2.751	30	40	IFEB	
COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc4c(c3)OCO4)S2)cc1	12417083	HGYPTMYFKAPCEA-JEBJBBSMSA-N	441.465	2.792	30	40	IFEB	
O=[N+]([O-])c1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Br	409203700	YJMFJLRSHITEER-UFWORHAWSA-N	425.218	2.569	30	40	IFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1	9186656	UETWEOAEAUBJMO-YDJIHCHBSA-N	428.460	2.826	30	40	IFEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(OC)c1	9348021	XQGJLNNURQXTPZ-CLOLTHTBSA-N	426.560	2.741	30	40	IFEB	
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(Br)c1OC	100300253	KAOBUIFRFVRRHR-YQCOVPKJSA-N	431.286	2.853	30	40	IFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)C1CC1	101061334	KIDRSQIOMUDHDO-INGRWJPNSA-N	433.324	2.600	30	40	IFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309345	UEWBWULYZSJARA-QSDHIIRHSA-N	430.551	2.984	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317578	ZAZHEUGFCJDCFA-FZVFMAQTSA-N	441.534	2.781	30	40	IFEB	
C#CCOc1c(I)cc(/C=N\N2C(=O)CSC2=S)cc1OC	409338863	PTDQDCBXFBETBQ-APSNUPSMSA-N	446.291	2.506	30	40	IFEB	
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	8971733	ALRTVVBESAYMHI-WEOMKZMOSA-N	434.514	2.895	30	40	IFEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCOC)c2ccccc21	9557144	KVWLCEMIRPRADE-DEOSSOPVSA-N	438.455	2.880	30	40	IFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1	13728754	DXHMHFNZGNANTM-FQEVSTJZSA-N	444.459	2.728	30	40	IFEB	
COCCn1c(=O)/c(=C/c2ccc(Cl)cc2Cl)s/c1=C(/C#N)C(=O)C(C)(C)C	33453926	WBQJRRQZOCHGIL-NBAZWDGWSA-N	439.364	2.981	30	40	IFEB	
CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)ccc1OCC(N)=O	34771739	ZFFKJDLSWLBJIV-MWOTXQIQSA-N	432.527	2.781	30	40	IFEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	408800290	LOJZHBSOYJVXQU-SFQUDFHCSA-N	436.420	2.713	30	40	IFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1	8809353	OQRHDLSRKQJDTL-FOKLQQMPSA-N	438.875	2.580	30	40	IFEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1c(C)nn(Cc3ccccc3)c1Cl)N2	15349196	HVKRLUTXUTUAEC-WJDWOHSUSA-N	439.903	2.813	30	40	IFEB	
COc1ccc(-c2nc(SCC(=O)NCc3cccc(OC)c3)[nH]c(=O)c2C#N)cc1	31610363	NAAPIFQJKWKYCF-UHFFFAOYSA-N	436.493	2.734	30	40	IFEB	
CCOC(=O)c1sc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)cc1C	60346507	PEIXIFKDQNCUAE-OAQYLSRUSA-N	440.481	2.511	30	40	IFEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	85210716	TZFZVQNBXVBQDC-UWWNLYLSSA-N	436.520	2.643	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	102433558	GXDOVMPTOGCAGX-JBCNATCCSA-N	440.471	2.588	30	40	IFEB	
CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)C1=O	3528366	CCPWULCYFYILIC-IGPUNGKJSA-N	425.441	2.977	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	15952040	KTZCDXBHUWAOHZ-ODKNCQNMSA-N	446.550	2.615	30	40	IFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1Br	100230545	DLNHTZDDFLKBTB-WBZLOPCRSA-N	431.286	2.853	30	40	IFEB	
CC/N=C1\S[C@@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1CC	102962241	CQNPNJYMSNVSLT-JTFSYWPOSA-N	431.299	2.960	30	40	IFEB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)OCCN1C(=O)c2cccc3cccc(c23)C1=O	226857595	ZCBHUXQDOZXCAA-UHFFFAOYSA-N	439.445	2.848	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1	9442325	KTCAUPSOUPSGMW-UHFFFAOYSA-N	439.415	2.604	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1	20229841	BRXAOGZLIXAVDQ-IBGZPJMESA-N	425.441	2.743	30	40	IFEB	
C#CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408566118	MVLDFRIIYHOXJV-FSJXIACGSA-N	441.871	2.883	30	40	IFEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1	9186657	UETWEOAEAUBJMO-NHFXJNLRSA-N	428.460	2.826	30	40	IFEB	
CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	9354854	LQHGTCHYHLQLSG-QGZVFWFLSA-N	438.532	2.822	30	40	IFEB	
NC(=O)c1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1	100005701	HOVXDYFTEJJTMB-LKUDQCMESA-N	428.408	2.913	30	40	IFEB	
O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc(Cl)cc1	102707623	CMPKKJACVUPIKR-SASZOBLLSA-N	447.896	2.654	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)[C@H](C)Oc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	105347740	JOUVMXMFQXLNKZ-ZQAWSGIMSA-N	446.550	2.764	30	40	IFEB	
C=CC(C)(C)[C@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@]1(O)C[C@@H]1C(=O)N3CCC[C@H]3C(=O)N12	248332081	IDMNDTVGFAYTCQ-AHVNWGTOSA-N	449.551	2.998	30	40	IFEB	biogenic,in-vitro
N#Cc1c2n(c(=O)n(CC(=O)Nc3ccc(OCc4ccccc4)cc3)c1=O)CCCCC2	9949110	UJTPLESHQCTWEA-UHFFFAOYSA-N	444.491	2.826	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	96458308	XLKXDLYTSMYPJR-ZPTLURPKSA-N	444.534	2.570	30	40	IFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(O)c1	100640961	ZUHUKYOJROICEJ-GCKAQTDUSA-N	443.496	2.965	30	40	IFEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101308964	HNNGSRAHPMOJIP-QZDOXPCSSA-N	430.551	2.929	30	40	IFEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1Oc1ccc([N+](=O)[O-])cn1	409402313	DUVQDIZEAIVJPC-BIPCEHGGSA-N	434.408	2.932	30	40	IFEB	
CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)c2O1	9662302	ZZUWCQOZHZKRIQ-UHFFFAOYSA-N	425.397	2.741	30	40	IFEB	
O=C(C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccc(Br)cc1)Nc1ccccc1	12759223	JGQDYKTZTUYCKP-INIZCTEOSA-N	440.297	2.934	30	40	IFEB	
C[C@@H](O/N=C/c1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	15370323	PTGDTTZGCSIIPO-QFNCUCFLSA-N	435.933	2.612	30	40	IFEB	
CCOc1ccc(S(=O)(=O)NCCC(=O)NCCSCc2ccccc2C#N)cc1	18107046	FKCHUJFANYUQAA-UHFFFAOYSA-N	447.582	2.675	30	40	IFEB	
Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O	609632630	GDKPWJWSJMPDQZ-INIZCTEOSA-N	439.415	2.849	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC	816118	AOGIKVKQUUQERL-LWLIDHTLSA-N	443.496	2.880	30	40	IFEB	
COc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)S2)cc1	9288071	CXGZVGMWRIQCOJ-FQIOEHTJSA-N	440.481	2.734	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	9486903	QUWNIVBAZVSUEP-RLCYIWLXSA-N	434.514	2.678	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	9488299	AGDXGPKEPIOBSG-ZHCQSXIZSA-N	448.751	2.618	30	40	IFEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCc3nc4ccccc4n3C)c(=O)c21	19125951	KPIMQIZIGSXJMG-UHFFFAOYSA-N	430.468	2.642	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	84489137	MNYIMFIXJMNPHN-FGRRUMEVSA-N	430.551	2.929	30	40	IFEB	
COc1cccc(CN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	102681576	NWMLDMIGNOHKCC-YMYHBSLRSA-N	448.541	2.674	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	31771408	OGDQCSZNJSAJKD-ICAWJIOWSA-N	436.520	2.691	30	40	IFEB	biogenic
Cc1cc(C)n2nc(CCCNC(=O)[C@@H]3CCCN3C(=O)c3cccs3)c(C#N)c2n1	48234631	WRTGOWSEIQBGDF-SFHVURJKSA-N	436.541	2.633	30	40	IFEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccccc1	408538028	YODNLHQGZZJUGP-CQSZACIVSA-N	433.205	2.893	30	40	IFEB	
C=CCN1C(=O)NC(=O)/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O	409207820	AOXCLSIJJVTMLD-YBEGLDIGSA-N	437.408	2.830	30	40	IFEB	
Nc1ncnc(N/N=C/c2cc(Br)cc(Br)c2O)c1[N+](=O)[O-]	9086876	CARMQCQXNSKLJW-IJUHEHPCSA-N	432.032	2.644	30	40	IFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9557042	NGWITHJCYGHYCN-RUZDIDTESA-N	448.475	2.607	30	40	IFEB	
C=CCOc1ccc(C(=O)N2CCC[C@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)cc1	12232966	XXEYIAUGWGWYHO-UWJYYQICSA-N	427.526	2.834	30	40	IFEB	
C=CCN(C(=O)C1CCN(C(C)=O)CC1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	32721683	PEMZYPVSCNIYNH-UHFFFAOYSA-N	447.582	2.991	30	40	IFEB	
C=CCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	56918678	WCRIMEJQXUEERZ-UHFFFAOYSA-N	429.524	2.822	30	40	IFEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101305028	MIIRLCWGZCGXFZ-XJUSPUEMSA-N	432.523	2.727	30	40	IFEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1	102495399	ADZDURRKDMPRIO-OBVHCKHUSA-N	442.479	2.746	30	40	IFEB	
CC(C)(C)OC(=O)N1CCC(F)(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1	169747346	JVQLWLWOVWPYIT-UHFFFAOYSA-N	436.337	2.927	30	40	IFEB	
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OCC(=O)OC	408930521	YCVCSIWLULIGJR-AEVILUGTSA-N	443.319	2.932	30	40	IFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)OC(C)C	409406399	QMQBFYIBVCKMGC-KODHJQJWSA-N	446.887	2.820	30	40	IFEB	
C=CCOc1ccc(C(=O)N2CCC[C@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)cc1	12232960	XXEYIAUGWGWYHO-LAUBAEHRSA-N	427.526	2.834	30	40	IFEB	
COc1ccc(/C(C)=N/N=C2/NC(=O)C[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3)S2)cc1	13423971	SLVTXCSQAKMUIJ-UXHMZNKVSA-N	441.469	2.944	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	33834195	IDJQZNDBBBHWMN-XNAIMREJSA-N	428.441	2.771	30	40	IFEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCO)c(=N)c32)cc1OC	101094899	QTOVHPCFCXISPA-SFHVURJKSA-N	425.485	2.540	30	40	IFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)nc3c(C)cccn23)C(=O)C(=O)N1CCN(C)C	102535673	NTLTXGJJQJDUSU-PGVNHDJNSA-N	448.523	2.943	30	40	IFEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)n1	9591069	MJUAZFJUVBZUOW-SJKOYZFVSA-N	435.452	2.904	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(C#N)cc2)c1	9631064	UURTVBQTSIQAJR-UHFFFAOYSA-N	442.541	2.678	30	40	IFEB	
CCOc1ccc(NC(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1	9860302	QCLAYEACKCPUHM-ROUUACIJSA-N	431.539	2.827	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	12874985	GRCWXHPFQUZOFQ-WFTCPIGBSA-N	446.540	2.923	30	40	IFEB	biogenic
O=S(=O)(c1cccc(-c2csc(N/N=C/c3ccc(O)cc3)n2)c1)N1CCOCC1	17250164	IFIZSBPCVAYZFY-FYJGNVAPSA-N	444.538	2.983	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccsc3)CC2)n(C[C@H]2CCCO2)c1C	22790934	GAHOTMPMJKGACC-HXUWFJFHSA-N	441.601	2.973	30	40	IFEB	
CCOC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	31416072	CWVNDXWCEADDCU-ZJUZSDNKSA-N	432.513	2.738	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	101307137	VVHHSVSKVALIOY-STWLBSENSA-N	446.550	2.548	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2OC)cc1	9374666	XZHDEKSIBNNDCZ-OAQYLSRUSA-N	441.480	2.681	30	40	IFEB	
C=CCOc1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)cc1	14396882	WWCFPQJTORRCIW-UHFFFAOYSA-N	432.498	2.817	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	24606616	YZNFZTVMNWLGNT-OAHLLOKOSA-N	433.555	2.703	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)c1C	102528901	BKFVZTVMMCPPNB-ZMESVYRVSA-N	443.475	2.541	30	40	IFEB	
C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccc([N+](=O)[O-])cc1	3558532	WDBZOGAWEITOGF-UHFFFAOYSA-N	442.457	2.750	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)c(OC)c1	6239564	RVVBCVVYEZMTDH-HXUWFJFHSA-N	427.453	2.901	30	40	IFEB	
O=c1c(/C=N/CCN2CCOCC2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1	100814179	AIMJWBNIKCTSQX-SSDVNMTOSA-N	425.436	2.545	30	40	IFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1	101219114	LCTDSWJUHMUGLZ-MBOBHEEDSA-N	429.523	2.890	30	40	IFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1	102648758	NVMWNCSZTWEDIA-AYWGPLOBSA-N	449.551	2.815	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1	102868961	PXFRFYUUWBGMLL-JBCNATCCSA-N	440.496	2.696	30	40	IFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)Nc2nnnn21	1073464	GQPFECFMAVGPCD-OAHLLOKOSA-N	440.257	2.869	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	9450359	GRPNXNDVOBJEKL-NCUQJHPUSA-N	432.542	2.708	30	40	IFEB	
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)CC2)cc1	10568636	UEAWAKZUJVFPDB-QGZVFWFLSA-N	427.526	2.604	30	40	IFEB	
C=CCN1CCN(C(=O)CN2CCCC2=O)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O	19015424	ZCKLDOFPGZKMPQ-DEOSSOPVSA-N	445.563	2.992	30	40	IFEB	
N#Cc1cc(NC(=O)[C@H]2CC(c3cc(F)ccc3F)=NO2)ccc1N1CCC(O)CC1	79067111	ZXCRGVAFPXGWFD-OAQYLSRUSA-N	426.423	2.929	30	40	IFEB	
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)CC1	9348062	WHVYPISLEKFSTG-FQEVSTJZSA-N	428.540	2.738	30	40	IFEB	
Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C#N)cc1	13845029	LQHBLEKXAGHCLO-UHFFFAOYSA-N	438.488	2.529	30	40	IFEB	
Cc1cc2cc(C#N)c(NCC/N=C(\S)NCCCN3CCOCC3)nc2cc1C	20151305	HZYMPQHYLSHNNP-UHFFFAOYSA-N	426.590	2.733	30	40	IFEB	aggregator
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1	20231383	AGZMEWBPBJEBHB-HXUWFJFHSA-N	426.444	2.737	30	40	IFEB	
N#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1ccc(F)cc1)OCO3	35311915	WVZGRVNOEFBDPU-UHFFFAOYSA-N	428.445	2.755	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101304956	KQKCHKUQKBXKAB-LNQCCUSDSA-N	427.507	2.994	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318462	LMKWQTYCBJLRIX-LPDJZZSPSA-N	444.578	2.925	30	40	IFEB	
C#CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408566122	MVLDFRIIYHOXJV-PRPYNDMISA-N	441.871	2.883	30	40	IFEB	
C#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(CC(=O)OC)C1=O	409209404	GSCXDUNPXQELTM-JYRVWZFOSA-N	426.313	2.835	30	40	IFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)c(OC)c1	4763127	QNONCVJEOYXUBE-UOXRKKOCSA-N	443.496	2.965	30	40	IFEB	
CC(C)(C)c1ccc(C(=O)NCC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1	9283647	MPOVVTFDJXPBAY-UHFFFAOYSA-N	432.480	2.691	30	40	IFEB	
COc1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9579687	LNAFOSRCYQULOM-ZSBAHVMLSA-N	430.551	2.929	30	40	IFEB	
Cc1nn(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)c(C#N)c1C	13109342	VAZXODDGROOODJ-UHFFFAOYSA-N	426.830	2.579	30	40	IFEB	
Cc1ccc(S(=O)(=O)NC2=C([n+]3ccn(C(C)C)c3)C(=O)c3ccccc3C2=O)cc1	13582520	LAPGLDLXXBEQNK-UHFFFAOYSA-O	436.513	2.891	30	40	IFEB	
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O	19237437	FYSQIJXOGRIZGO-VWNXMTODSA-N	445.563	2.956	30	40	IFEB	
C#CCN(C(=O)CSc1cc(C)c(Br)cc1C)[C@H]1CCS(=O)(=O)C1	40158098	PQKXLRJQXWDQOC-AWEZNQCLSA-N	430.389	2.807	30	40	IFEB	
CCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(C#N)cc3F)CC2)c([N+](=O)[O-])c1	408573144	MGLGSUUGEWXLBH-UHFFFAOYSA-N	426.404	2.745	30	40	IFEB	
NC(=S)/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCOCC1	8694656	NZUXUZJOVNHZEV-BHGWPJFGSA-N	428.358	2.637	30	40	IFEB	
O=C(COC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	9613202	DLIWHWBKKOQBGP-UHFFFAOYSA-N	429.498	2.733	30	40	IFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(N2CCCC2=O)cc1	14202213	UHHMMPQIPFGJNI-UHFFFAOYSA-N	426.498	2.536	30	40	IFEB	
Cc1oc(NC(=O)COC(=O)c2ccccc2SCC(=O)NC2CC2)c(C#N)c1C	22521264	BEFPGPNSBTVTRS-UHFFFAOYSA-N	427.482	2.934	30	40	IFEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1	40288525	FVMMJZQATJLDGJ-HSZRJFAPSA-N	448.479	2.742	30	40	IFEB	
N#CC1(NC(=O)CN2CCC(C(=O)NCCc3ccccc3F)CC2)CCCCCC1	48341886	SJSGBSZVVVONLN-UHFFFAOYSA-N	428.552	2.929	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1	9424358	AHQRIEKJYPJPAA-HXUWFJFHSA-N	425.437	2.691	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9510432	HONQTOSAOOOLFR-ZSBAHVMLSA-N	428.535	2.733	30	40	IFEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCCO)c(=N)c32)cc1OC	101097786	AQHRRPVUHXBMLV-LJQANCHMSA-N	439.512	2.930	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCN(C)C)cc1	102745241	ZHOJHNIEVWNKJL-YDJIHCHBSA-N	428.460	2.826	30	40	IFEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102867620	LQSVFXSMMXDBNT-SELCWUDQSA-N	446.843	2.679	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1	223952928	NXOMJVHGRUNVTP-UHFFFAOYSA-N	433.555	2.584	30	40	IFEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(NC(C)=O)cc1	224905499	VDDSXCJSNSKGOI-UHFFFAOYSA-N	448.497	2.830	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)c(OC)c1	102598818	QUFNSMQBOQLMJS-NHFXJNLRSA-N	425.437	2.990	30	40	IFEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102895604	KKVIRWWAXCRAKP-GHNGSUTGSA-N	446.843	2.679	30	40	IFEB	
COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1	1728175	CRGZVZQOSILHGM-MJGOQNOKSA-N	433.482	2.653	30	40	IFEB	
Cc1c(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2CCCC2)n(C)c(=O)c1C#N	2249171	VKDQVZOAQKYIMX-XGHPXPSOSA-N	444.582	2.546	30	40	IFEB	
CCOC(=O)[C@@]1(C#N)[C@@H](c2c(Cl)cccc2Cl)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21	8934174	OTDOBAVMLPZBFW-DZKDUJFISA-N	448.306	2.731	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	9410122	KTZCDXBHUWAOHZ-PWQQTYEBSA-N	446.550	2.615	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	9449491	PYRYQNICPQAOSV-IJVGZKLBSA-N	434.514	2.895	30	40	IFEB	
C=CCn1ncc(CN2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)c1C	12742710	LKZOMDSHBNXURM-UHFFFAOYSA-N	425.558	2.690	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1)c1cccs1	20065307	YZZCKMFKMRNVOD-IBGZPJMESA-N	428.510	2.754	30	40	IFEB	
COc1ccc(Cl)cc1NC(=O)C[C@@H]1N=C(N/C(N)=N/c2ccc(C)cc2)N=C1O	22607503	XRUBSUXAEOMYSL-HNNXBMFYSA-N	428.880	2.916	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32507257	NSXUCMBHVCQSDA-QZDOXPCSSA-N	430.551	2.848	30	40	IFEB	
CC(C)(C)NC(=O)CN1CCCN(CCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1	39935358	XGXDBGRLJNQSPU-UHFFFAOYSA-N	445.633	2.750	30	40	IFEB	
C=CCCO[C@H](C)C(=O)NC[C@H](NC(=O)[C@@H](C)OCCC=C)c1ccc2c(c1)OCCO2	95456324	PJLVUIRCCMPAFT-GGPKGHCWSA-N	446.544	2.694	30	40	IFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccccc1	102753078	CSDMFHBEJXCALL-NHFXJNLRSA-N	435.480	2.505	30	40	IFEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/N=N\c2ccccc2)cc1	104184740	WNJYIBMKWBJCBD-VXPUYCOJSA-N	441.531	2.861	30	40	IFEB	
COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(N)=O	409406722	YLGPBNCYQMENLC-UHFFFAOYSA-N	428.448	2.818	30	40	IFEB	
CC(=O)O[C@@H]1[C@H]2[C@]3(C)CC[C@@H](O)C[C@H]3CC[C@@]23O[C@]32CC[C@H](C(C)=O)[C@]2(C)[C@H]1OC(C)=O	1077996706	MIGQPMYRGFABCC-PNUROJHHSA-N	448.556	2.954	30	40	IFEB	biogenic
CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	13565643	BXDRBKNELCIPCA-QFIPXVFZSA-N	437.519	2.542	30	40	IFEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NCc3ccccc3)CC2)c(C#N)c2c1CCC2	13656019	PXLFIMCTHYFBTH-UHFFFAOYSA-N	431.540	2.530	30	40	IFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)NC(C)C)c1	13679645	MCBGSDUPDMLLEA-UHFFFAOYSA-N	431.514	2.550	30	40	IFEB	
CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	19852460	IRKFJADOUXAINA-UHFFFAOYSA-N	446.602	2.673	30	40	IFEB	
C=CCn1c(C)nnc1SCC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F	21237738	XROYGSJWKJGFGG-UHFFFAOYSA-N	427.452	2.981	30	40	IFEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)nc1C	22972944	OBZBVTNPNQICKR-ZDUSSCGKSA-N	427.511	2.905	30	40	IFEB	
Cc1oc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1S(=O)(=O)N1CCOCC1	40287151	NXWVMXOYBDYLSV-UHFFFAOYSA-N	446.460	2.887	30	40	IFEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(Br)cc2)N2CCCN32)cc1	100821418	CBMAMNOFCPYNPT-QYZOEREBSA-N	437.297	2.856	30	40	IFEB	
NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)cc1	408886912	MXVIKIAKXOZZJR-VXLYETTFSA-N	431.386	2.856	30	40	IFEB	
N#Cc1ccc(COC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc3nsnc23)cc1	3260758	OLQXCVSOWPDLIO-QGZVFWFLSA-N	442.522	2.850	30	40	IFEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	9187235	NIYTZZUAUHJQEA-ZGNYSXHWSA-N	442.868	2.607	30	40	IFEB	
CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	13565566	NYYPERPKFNSVHI-HSZRJFAPSA-N	433.556	2.711	30	40	IFEB	
CCCS(=O)(=O)N1CCC(=NOCC(=O)Nc2ccc(Br)c(C)c2)CC1	36392884	KVNZPEFJVONBGB-UHFFFAOYSA-N	446.367	2.904	30	40	IFEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	101478471	UELKQDQTMCRGHS-SELCWUDQSA-N	443.843	2.806	30	40	IFEB	
C#CCOc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1OC	409410177	ZWZMBHPBGUTQTJ-WJDWOHSUSA-N	427.254	2.931	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCN(C)C)c1	13721769	XYXANWOWWGOAPF-HXUWFJFHSA-N	428.460	2.983	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1	96458315	QYYMOZFWJLTLDC-ZSBAHVMLSA-N	430.551	2.535	30	40	IFEB	
O=C(COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(F)cc1	409407527	UJUHAPBTOAEYBS-WWLNLUSPSA-N	433.439	2.984	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9448329	DUWFQSTVTKEJQD-MMCXBBQTSA-N	446.525	2.872	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c(O)c1	20309834	QDAORIXMCJGXMG-OAQYLSRUSA-N	440.496	2.939	30	40	IFEB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(C=O)NC(=O)OC(C)(C)C	218209701	PSRYSTLDYZTJBC-VBQJREDUSA-N	432.336	2.812	30	40	IFEB	
CN1CCN(CC#CCOC2CCN(Cc3ccc(Br)s3)CC2)CC1	1889096257	OPNZBGZZMMBKKM-UHFFFAOYSA-N	426.424	2.742	30	40	IFEB	
CCC(=O)Oc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1	780033	QYMXNQNLFCBGKZ-GOSISDBHSA-N	443.459	2.564	30	40	IFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	8826925	ZPZIAOXTNLWMNN-QFIPXVFZSA-N	446.507	2.553	30	40	IFEB	
COc1cc(C#N)ccc1OCC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C	13041326	RMBWBTIZHCYFTJ-UHFFFAOYSA-N	439.493	2.884	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(O)\C=C\c1ccccc1	102607864	IDRWPOYCXUOIHA-GMTFMRKUSA-N	433.508	2.782	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1OC	102708051	QEGGFXQSHSSVNG-WOOAAIBNSA-N	428.460	2.826	30	40	IFEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1	8776469	LUXXDBYMIDRNBE-QFIPXVFZSA-N	449.573	2.851	30	40	IFEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CN2CCN(C/C=C/c3ccccc3)CC2)C1=O	22918525	XPILUDVUUODZRD-JLEGMICCSA-N	429.524	2.614	30	40	IFEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	95915210	AXCCGBUXBXBQJQ-ZWTLYLSISA-N	438.477	2.645	30	40	IFEB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1	226078431	DHROSPAZFWSPAZ-UHFFFAOYSA-N	429.498	2.615	30	40	IFEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	409202757	RZQPGUODFPQIQV-LDADJPATSA-N	437.427	2.768	30	40	IFEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccc(N2CCCC2=O)cc1	8705967	BYHJWRPMTOOFIZ-JBVUFVISSA-N	427.526	2.882	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	9449480	PYRYQNICPQAOSV-AUHXGNGASA-N	434.514	2.895	30	40	IFEB	
CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	13565715	UEZGXXLSZUVGKH-QFIPXVFZSA-N	437.519	2.542	30	40	IFEB	
N#Cc1cccc(S(=O)(=O)N2CCN(CCCc3nc(-c4cccs4)no3)CC2)c1	78958511	PHRNOTXFOCXEER-UHFFFAOYSA-N	443.554	2.609	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	101634931	FSNVEWXSIOZVMV-BTTDXFHGSA-N	444.578	2.794	30	40	IFEB	
CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	11851610	CXESZFMYWRZCEV-WXVFVKJXSA-N	447.538	2.733	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCCn2ccnc2)c1	102751952	KZBDPXOJPBPKGK-MRJHHRETSA-N	449.511	2.754	30	40	IFEB	
N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F	169330771	RZAIRBXIVAVGHE-UHFFFAOYSA-N	431.272	2.819	30	40	IFEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408533027	JBGJAIRNGWKCAM-CQSZACIVSA-N	444.241	2.837	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9446590	NWMLDMIGNOHKCC-NPWLIUPYSA-N	448.541	2.674	30	40	IFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Br)c1	13722268	XXPICKPCINJYGF-KRWDZBQOSA-N	447.333	2.929	30	40	IFEB	
CC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)c2C#N)C1	16838764	FWPIONBSRCMWMI-UHFFFAOYSA-N	437.930	2.590	30	40	IFEB	
NC(=O)c1cncc(C#CC2(NC(=O)Cc3ccc4c(c3)OCCCO4)CCCCC2)c1	19345721	IEUAQYZTPVUDSR-UHFFFAOYSA-N	433.508	2.755	30	40	IFEB	
CN1/C(=C\C(=O)CN2CCN(CC(=O)NCc3ccccc3)CC2)C(C)(C)c2ccccc21	95947119	QDXZUHZAFBHXFZ-UQQQWYQISA-N	446.595	2.801	30	40	IFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1	102486804	JDHWLDSLQHLPHU-ASBZNUFUSA-N	433.512	2.720	30	40	IFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2	409281737	LPXHICNLTPWIRL-UHFFFAOYSA-N	431.202	2.987	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](COc3ncc(Br)cn3)C2)cc1	1775969492	AENQWLADHLKIQJ-CQSZACIVSA-N	437.319	2.590	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	9579976	FYDFVCWDOMJPGH-QFKKMDGZSA-N	434.514	2.678	30	40	IFEB	
COc1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1	9851322	CFCQEVKFFGWUDD-HZHRSRAPSA-N	442.541	2.785	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1	12936911	XFKUQJKCDUDPSK-UHFFFAOYSA-N	437.443	2.653	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)c(OC)c1	6239594	RVVBCVVYEZMTDH-FQEVSTJZSA-N	427.453	2.901	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1	8893397	XWKBGAWLYMXZRU-OAQYLSRUSA-N	438.480	2.755	30	40	IFEB	
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O	19015390	YERXZVBVIKHNOK-DHIUTWEWSA-N	431.536	2.648	30	40	IFEB	
CCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(C(=O)OC)Nc3nnnn32)cc1	100248893	GKIWVYQYGWDRTK-ZGQNHIEXSA-N	431.452	2.796	30	40	IFEB	
COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3ccccc3[N+](=O)[O-])C2=O)cc1	100501174	HQSPBTHWVZAJRU-XYHOIZSOSA-N	427.442	2.527	30	40	IFEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)ccc1O	102928478	NXNDPKXQGDUIIB-GHNGSUTGSA-N	431.828	2.951	30	40	IFEB	
CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/n2c(C)nnc2C)C1	4905870	BKEYKHNIMUFDMG-KOWBDXASSA-N	427.509	2.770	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	9124157	OJYQAPCEUDEEEE-IBGZPJMESA-N	427.453	2.937	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	9447380	VVHHSVSKVALIOY-ODKNCQNMSA-N	446.550	2.548	30	40	IFEB	
Cc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	9507433	QYXZDUDJTOXXML-UHFFFAOYSA-N	435.889	2.636	30	40	IFEB	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@@H]12	31166119	AAHSTEUFCXJGIV-MFILLYDJSA-N	436.501	2.895	30	40	IFEB	biogenic,in-vitro
O=S(=O)(/N=C(\O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(F)cc1	40129698	IAZWUJDVZLGOGN-ZDUSSCGKSA-N	444.481	2.711	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)s1	225803308	GEOPJGJDDRBCRK-SECBINFHSA-N	434.515	2.888	30	40	IFEB	
COc1ccccc1C(=O)Oc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1	1418842	ZUFAVXBEOQALEO-DHRITJCHSA-N	446.467	2.694	30	40	IFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2Cc1ccccc1Cl	12559289	JCDPAFUFBMDGTO-AUEPDCJTSA-N	426.839	2.710	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1	13470758	JNJKDYHNACKWPJ-HXUWFJFHSA-N	426.469	2.507	30	40	IFEB	
CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	13565565	NYYPERPKFNSVHI-QHCPKHFHSA-N	433.556	2.711	30	40	IFEB	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12	31166127	AAHSTEUFCXJGIV-SRXWUYEGSA-N	436.501	2.895	30	40	IFEB	biogenic,in-vitro
CC(C)[C@H](C(=O)OCC(=O)N(CCC#N)c1ccccc1)N1C(=O)c2ccccc2C1=O	39655803	IZZOTKMSLVAFAW-OAQYLSRUSA-N	433.464	2.797	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318464	LMKWQTYCBJLRIX-ANUZPMASSA-N	444.578	2.925	30	40	IFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccn2)/C1=C(\O)c1cc2ccccc2o1	102498235	MFOABLXJNRSMMB-JBCNATCCSA-N	433.464	2.582	30	40	IFEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408730939	WSOZUJJWUXCBJA-IMEWXKHHSA-N	433.533	2.596	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	4429266	HTJFRKHNCHTUNL-GSLJADNHSA-N	438.948	2.714	30	40	IFEB	biogenic,in-vitro
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccnc1)c1ccc(Cl)cc1	9130730	WOQMVGKRRMNXGZ-RDJZCZTQSA-N	432.885	2.500	30	40	IFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccs4)n(C[C@H]4CCCO4)c3nc12	9209973	FYRXCXBNFSNEAT-HBAVYMRRSA-N	445.504	2.811	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	33936401	PGJRKXDZAYCQCM-XTDINYQCSA-N	427.453	2.591	30	40	IFEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1	102707133	ZILQAZFWJAACNF-QZDOXPCSSA-N	430.551	2.649	30	40	IFEB	
CC[N+](CC)=C1S[C@@H]2CS(=O)(=O)C(Br)(Br)[C@]2(C)S1	3186776	OPFYWMWMGJWRJR-VXNVDRBHSA-N	438.252	2.874	30	40	IFEB	
Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Br	16384270	KXUJUHMLRYUVAR-UDWIEESQSA-N	432.326	2.986	30	40	IFEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101300079	BNUGARDWMKBROQ-SJYAKKJOSA-N	447.557	2.736	30	40	IFEB	
N#Cc1c(O)nc(SCC(=O)Nc2nnc(C(F)(F)F)s2)nc1-c1ccco1	585655873	XTJJAJMXHPZJDL-UHFFFAOYSA-N	428.377	2.915	30	40	IFEB	
N#Cc1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(C5CCCC5)n4)CO[C@H]23)c1	8299948	RLAQJSQYFMWIBP-UWHLTILDSA-N	434.500	2.774	30	40	IFEB	biogenic,in-vitro
COc1ccccc1/C=N/N(CCC(=O)NC(C)(C)C)C1=NS(=O)(=O)c2ccccc21	19636481	SLJRJWPUXRZDBQ-HZHRSRAPSA-N	442.541	2.785	30	40	IFEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	20189612	SAYVUDUVZUBFES-ZUTVHTERSA-N	433.508	2.782	30	40	IFEB	
CSc1nc(N2CCN(CC(=O)N3CCCCC3)CC2)c2c(c1C#N)CC(C)(C)OC2	95476683	XGGLCMQOZHBTDX-UHFFFAOYSA-N	443.617	2.661	30	40	IFEB	
COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2356800	LMNIPMXIALIGQB-IBGZPJMESA-N	449.486	2.892	30	40	IFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F	9312005	RMORMTKEIGBYTO-JBCNATCCSA-N	440.471	2.970	30	40	IFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Br)c1	13722271	XXPICKPCINJYGF-QGZVFWFLSA-N	447.333	2.929	30	40	IFEB	
C#CCN1CCN(Cn2nc3n(-c4ccc(C)cc4)c(=O)c4ccccc4n3c2=S)CC1	22921974	UBGAVRDALZBGDL-UHFFFAOYSA-N	444.564	2.686	30	40	IFEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc12)N1CCOCC1	23107619	PMZHAIQQKJNCTJ-HSZRJFAPSA-N	428.492	2.840	30	40	IFEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101300104	RJGSQMPEAPIPQW-ANUZPMASSA-N	443.594	2.987	30	40	IFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(OC(C)C)cc1	102740659	WVAXFBFSBAESHN-MRJHHRETSA-N	440.544	2.807	30	40	IFEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC(=O)NCc1ccco1	4166900	LKDZAKCWEHQYSW-UHFFFAOYSA-N	445.476	2.893	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1	9488007	WGHIYLJRVSAVDE-NNYKHSJKSA-N	435.354	2.774	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCC2)n(C[C@@H]2CCCO2)c1C	9730204	RVTTUKSKIUKWHR-INIZCTEOSA-N	429.550	2.988	30	40	IFEB	
O=C1C(=O)N(CCO)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102881177	BACCOOCEQUAPTG-IBOXJLQUSA-N	447.241	2.771	30	40	IFEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OCC	408917669	ZPGOUBDWVUDONS-YRNVUSSQSA-N	425.304	2.669	30	40	IFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC#N	409405457	NXANRQBACKEYOU-NXKWAJLKSA-N	430.258	2.501	30	40	IFEB	
CC1(C)O[C]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1560405329	FVNATOWRRUKMQL-OPMQZCAKSA-N	433.496	2.582	30	40	IFEB	
CCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(C#N)n2C(=O)[C@H](c2cccs2)S1	6545882	ATXIMBJAYKZSFZ-KQPPXVQYSA-N	441.559	2.693	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	9187844	TZDPRWVTSHKPBH-MGVNEBLISA-N	438.571	2.886	30	40	IFEB	
CC(=O)Nc1ccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1	9443929	IKZOCTPCZRFGNH-UDWIEESQSA-N	433.559	2.524	30	40	IFEB	
O=C(CSc1ncnc2sccc12)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34886258	VIOMHVMOSKBFOE-UHFFFAOYSA-N	447.567	2.893	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318344	YMKSPBJHXBDBJS-QZDOXPCSSA-N	430.551	2.535	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C	103881186	VKEPOTGEVMTGKG-MRJHHRETSA-N	440.496	2.701	30	40	IFEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	408806835	BYODTELSECKJPR-MHWRWJLKSA-N	425.784	2.927	30	40	IFEB	
Cc1ccc(NC(=O)/C=N/OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1	9128203	AHQMOZUKOBSOHU-YCYNJWQJSA-N	428.514	2.860	30	40	IFEB	
NC(=O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1	12275797	HOVXDYFTEJJTMB-QQTULTPQSA-N	428.408	2.913	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)c1	13176286	SRXUFPVRMLGELQ-VMDIXPSDSA-N	443.594	2.905	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1	13482598	COIRAZHAZULBNA-UOXRKKOCSA-N	443.496	2.967	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1cccs1	20065305	YZZCKMFKMRNVOD-LJQANCHMSA-N	428.510	2.754	30	40	IFEB	
COc1cc(OC)c(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1Br	100230544	DLNHTZDDFLKBTB-YZSUUQODSA-N	431.286	2.853	30	40	IFEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315296	UZQYWUMCLOYHFA-SJYAKKJOSA-N	432.542	2.708	30	40	IFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1	102675143	VKHGOEVXKRBPPJ-FXENKHCOSA-N	436.555	2.640	30	40	IFEB	
O=C1C(=O)N(CCO)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1	102929427	LHSQAEPYOGJIOF-IBOXJLQUSA-N	447.241	2.771	30	40	IFEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CCOC)C2=O)cc1I	409132822	LCAQIPWSPLLFDR-GXDHUFHOSA-N	443.262	2.986	30	40	IFEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1	14252366	RVYRPLZJTQLYCK-HOCLYGCPSA-N	448.570	2.688	30	40	IFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1	19932210	YBGGAKWAMKGDFF-UHFFFAOYSA-N	429.498	2.539	30	40	IFEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)o1	19938421	AUKFHJUWASORBO-HXUWFJFHSA-N	426.469	2.889	30	40	IFEB	
CN1/C(=C\C(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C(C)(C)c2ccccc21	83817818	TWQJRIMNAAJUNW-LKYDJBJFSA-N	436.508	2.752	30	40	IFEB	
CCCN(CCC)[C@@H](C)C(=O)N1CCOC[C@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	306134866	OAEXMUPOACDYMM-PTLVVNQVSA-N	443.592	2.652	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1	12547914	YTAZETFLMRFLAT-UHFFFAOYSA-N	437.506	2.851	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	20898421	FHECEBCOEDXLNM-UHFFFAOYSA-N	441.553	2.783	30	40	IFEB	
CCCCCCCCCCSC[C@@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	59364637	DEXMFKROHRYHOD-FMQWLBJXSA-N	425.595	2.736	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2CCN(C)C)c1	102746391	VMIXJIPKVKTBRH-JBCNATCCSA-N	440.496	2.696	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222580908	HACGGWIIUODARZ-UHFFFAOYSA-N	445.541	2.796	30	40	IFEB	
Cc1ccccc1OCC(=O)NN1CC(=O)C(c2nc(-c3ccc(F)cc3)cs2)=C1N	2664431	QDCSTHJYOVIVDS-UHFFFAOYSA-N	438.484	2.880	30	40	IFEB	
CCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1	9562009	GXEMEPQUMZRLFV-VZUCSPMQSA-N	438.436	2.969	30	40	IFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(OC(C)C)c1	13729729	PIOZJQMMWIBFOC-OAQYLSRUSA-N	440.544	2.964	30	40	IFEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	32505790	SWJDUTCPBUJCCQ-CWHBOQEOSA-N	432.951	2.759	30	40	IFEB	
COc1ccc(/C(C)=N/NC(=N)S[C@@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1	100028652	MDLGMOBLTBEWRB-UXHMZNKVSA-N	440.481	2.707	30	40	IFEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316886	NIYTZZUAUHJQEA-BCJDZXADSA-N	442.868	2.607	30	40	IFEB	
C#CCOc1c(Cl)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408570013	YAOXVVUTIRNNQS-QJVOSDODSA-N	441.871	2.929	30	40	IFEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O	9591727	QTXLSAZZLYNKAX-JOCHJYFZSA-N	441.509	2.501	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1	13556707	QYYMOZFWJLTLDC-YTCPRFGJSA-N	430.551	2.535	30	40	IFEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCO2)c1	32975836	IQGAKFQLMCJDDE-SFHVURJKSA-N	430.526	2.985	30	40	IFEB	
C#CCn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21	100911226	RMJUWLWRSPAZBX-QURGRASLSA-N	444.534	2.645	30	40	IFEB	
COc1ccc(CCN2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302612	VYVDTADAMCBDTN-LPDJZZSPSA-N	444.578	2.577	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCn2ccnc2)cc1	102742047	ROMHJPPMRYTBIU-YDJIHCHBSA-N	435.484	2.744	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	9450361	GRPNXNDVOBJEKL-NPWLIUPYSA-N	432.542	2.708	30	40	IFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccccc1	16676636	RSJCNIMVWSDWCC-QDUHJBTASA-N	446.528	2.973	30	40	IFEB	
C=CCO[C@H]1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](Sc2ccccc2)[C@@H]1OC(C)=O	44075569	AEZBNOXQHIZNTR-IFLJBQAJSA-N	438.498	2.501	30	40	IFEB	in-vitro
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)cc1	96306584	HZFJWRCMNWUYKR-DHRITJCHSA-N	446.511	2.933	30	40	IFEB	
N#Cc1ccc(N2C(=O)[C@H]3NN=C(C(=O)C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1	100673359	FQMOLCNZCLNJKB-GGAORHGYSA-N	434.455	2.777	30	40	IFEB	aggregator
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	102512503	REGFQRGYKZYISQ-IBOXJLQUSA-N	430.486	2.651	30	40	IFEB	
CN(CC(=O)N1CC(Oc2ccc(C#N)cc2)C1)S(=O)(=O)c1ccc2ccccc2c1	95943079	WFICHGCCWRLIDD-UHFFFAOYSA-N	435.505	2.622	30	40	IFEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311071	ZYXNUOOAIYOQDR-NKTAYWHGSA-N	442.868	2.607	30	40	IFEB	
Cc1ccsc1/C=c1\s/c(=C(/C#N)C(=O)NC(C)C)n(-c2c(C)cccc2C)c1=O	3362258	DQITYNCTTPMBQQ-XYAILUIXSA-N	437.590	2.913	30	40	IFEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	9451137	OGCXPNVUUKUQHM-FWRKBDRZSA-N	434.514	2.502	30	40	IFEB	
COc1cc(OC)c(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	9451606	GPZILJXGZXXNNX-LCBFAQGQSA-N	432.951	2.615	30	40	IFEB	
Cc1cc(C)c2cc(C#N)c(NCC/N=C(/S)NCCCN3CCOCC3)nc2c1	13598939	LCIWKSUKWJOVSC-UHFFFAOYSA-N	426.590	2.733	30	40	IFEB	
N#CCC[C@H](C#N)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O	40017451	JJJQVYZYTBKQJM-OAQYLSRUSA-N	438.491	2.900	30	40	IFEB	
C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@H](O)[C@@]21C	61997542	YOBKNLPGHFIFPD-ANRVEWNMSA-N	435.568	2.965	30	40	IFEB	biogenic
CCOC(=O)/C(C(=O)CSc1nc2ccccc2o1)=C(/N)NC(=O)c1ccccc1	100430526	MRCSSZGZSRTUAL-ZCXUNETKSA-N	425.466	2.652	30	40	IFEB	
N=C(N/N=C/c1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	8815604	VKLYWGYFHZVCQE-GTQIFZCBSA-N	430.873	2.962	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9488045	NTLHBBKKVOGTTP-BZHIBMDNSA-N	434.514	2.678	30	40	IFEB	
C#Cc1cccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)c1	13012420	JZOZEQXMTWOZDR-OAQYLSRUSA-N	428.510	2.771	30	40	IFEB	
C=CCn1c(=S)[nH]c2cc(C(=O)Nn3cnc4sc(CC)cc4c3=O)ccc2c1=O	17244752	CCRPGATWLLYMTM-UHFFFAOYSA-N	439.522	2.963	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1	21582246	LNOZBBIWPVOFHD-LLVKDONJSA-N	430.602	2.917	30	40	IFEB	
CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc21	100320068	QCCRIMXUURVUJL-JPRFYQKZSA-N	431.492	2.900	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)cc1OC	6282465	KLNBWWLLYKQTOM-FQEVSTJZSA-N	427.453	2.901	30	40	IFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1c(F)cccc1Cl	9139151	JCWCMTQXCBYRTJ-RGVLZGJSSA-N	442.856	2.854	30	40	IFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1	9374320	PXWUAUZZCCOSAC-MRJHHRETSA-N	440.471	2.970	30	40	IFEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccccc1	409402273	DQDXMTXFBHWMSN-WWLNLUSPSA-N	445.475	2.854	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1	9488008	WGHIYLJRVSAVDE-ZGEZHBPMSA-N	435.354	2.774	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)[C@@H](C)Oc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	15890563	JOUVMXMFQXLNKZ-KQEQJCLBSA-N	446.550	2.764	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)Cc2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@@H]21	32504844	SRIUHTBYTXVSGZ-CAYDIFKVSA-N	430.551	2.848	30	40	IFEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1ccc2c(c1)OCO2	32776970	WQJIIUWLWVILBA-UHFFFAOYSA-N	443.573	2.630	30	40	IFEB	
C=CCn1c(SCCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CC1	32874005	GIKFMIFYGXLURA-UHFFFAOYSA-N	429.502	2.943	30	40	IFEB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cccc(C#N)c1	36240936	KDSSGWPUASZVKU-DIFFPNOSSA-N	443.308	2.636	30	40	IFEB	
C[C@@H](CNC(=O)c1cccc(C#N)c1)OC(=O)C1CCN(C(=O)c2cccc(C#N)c2)CC1	95451344	LWIBDNMDZJIXOI-KRWDZBQOSA-N	444.491	2.644	30	40	IFEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)cc1	102746342	YWVSTSAWISUWDQ-MRJHHRETSA-N	447.491	2.938	30	40	IFEB	
CCOC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409406358	QFJAPCNWCBKGCG-KODHJQJWSA-N	446.887	2.822	30	40	IFEB	
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	4340390	VOVIALXJUBGFJZ-AFFZNOTDSA-N	430.541	2.717	30	40	IFEB	biogenic
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	8997102	PIQOJQXIQSPNEO-WUTJBMLESA-N	428.507	2.870	30	40	IFEB	
C=CCNS(=O)(=O)c1cc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)ccc1F	40072554	WNOHDSJPNXUENN-UHFFFAOYSA-N	435.408	2.836	30	40	IFEB	
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	59860550	FIXHZJOAPUMNOS-HXUWFJFHSA-N	445.523	2.749	30	40	IFEB	
C=CCN[C@H](CC(=O)Nc1ccc(Nc2nc(C)c(C(=O)OCC)s2)cc1)C(=O)O	65090316	SDESFRLMUHHLJA-OAHLLOKOSA-N	432.502	2.929	30	40	IFEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nc3c(C)cccn23)C(=O)C(=O)N1CCN(C)C	102535679	NTLTXGJJQJDUSU-OBVHCKHUSA-N	448.523	2.943	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2cccc(OC)c2)cc1	102894099	BLYGDCUBVWSYCQ-MRJHHRETSA-N	441.480	2.525	30	40	IFEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC#N	409355556	DOKLZBXFTJCOAO-UHFFFAOYSA-N	429.230	2.658	30	40	IFEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccncc2)c(=O)n1-c1ccc(F)cc1F	12545402	DZMAMJZYRMEPRA-RSGUYIPQSA-N	425.460	2.690	30	40	IFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(OC(C)C)cc1	13691382	RHOMINNTNFRYBP-OAQYLSRUSA-N	440.544	2.964	30	40	IFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccc(F)c1	35655272	QVIIEUZGWAJAIZ-UHFFFAOYSA-N	447.517	2.648	30	40	IFEB	
C/C(=N\N=C1\NC(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S1)c1ccc(F)cc1	36611056	CYBMQMXQPCIUHQ-JKHIYUEESA-N	428.445	2.864	30	40	IFEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Br)cc2)n(C)c1=O	8708888	KEIULHSEURJOSQ-UHFFFAOYSA-N	430.306	2.777	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8981588	CPCGWLFQLTYAHT-MOBKVPTQSA-N	436.508	2.839	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(NCCCCCc2n[nH]c(N)c2C#N)c([N+](=O)[O-])c1	9493207	UASFEDKSUGUYQJ-UHFFFAOYSA-N	449.537	2.627	30	40	IFEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nc2ccccc2s1	18210560	AVIZITRYMRKSQC-UHFFFAOYSA-N	430.559	2.637	30	40	IFEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(C(=O)c4ccco4)CC3)C(=O)O[C@@H]1C2	49662132	MHISSMBNWCQCTD-NMZYUWLUSA-N	428.529	2.564	30	40	IFEB	biogenic
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	102542200	MBYHQFFFABPUDT-UYTDBDHRSA-N	430.486	2.651	30	40	IFEB	
C=CCn1c(C)cc(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C)c1C	9154708	CUIQDSJICKFEIW-XMMPIXPASA-N	435.480	2.626	30	40	IFEB	
Cc1cccc(N2C(=O)S[C@@H](S/C(N)=N/c3ccc(S(N)(=O)=O)cc3)C2=O)c1	9309435	PNCJJWLEHRCDSM-OAHLLOKOSA-N	436.540	2.548	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	19638190	FWSHVILWFZJKJE-GCKAQTDUSA-N	443.496	2.880	30	40	IFEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1	102486813	JDHWLDSLQHLPHU-QOJBNDRUSA-N	433.512	2.720	30	40	IFEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1CCCN1CCOCC1	102500495	NWQDKDZAAUMLCQ-YDJIHCHBSA-N	442.537	2.901	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc(Cl)cc1	8740801	KIDQIZLXNCKBRB-NHFXJNLRSA-N	441.915	2.879	30	40	IFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1cc(OC)ccc1OC	9271673	BVCIRPGNCIKKFE-MRJHHRETSA-N	439.512	2.862	30	40	IFEB	
CN1/C(=C\C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)C(C)(C)c2ccccc21	13030216	IOFNOFAYMIKWTF-QJOMJCCJSA-N	439.581	2.874	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1	14250358	MUIIHEFBHLZHHY-UHFFFAOYSA-N	441.538	2.708	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)s1	16685345	XCMXKPPIDFJVOY-ZDUSSCGKSA-N	428.536	2.747	30	40	IFEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1O	18200538	XKFCQPIDEJKFGJ-DIFFPNOSSA-N	437.477	2.797	30	40	IFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@H](C)O[C@@H](C)C2)cs1	32885694	IYEMKDZEXNMSGZ-STQMWFEESA-N	429.546	2.500	30	40	IFEB	
CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3cccs3)CC2=O)CC1	100428881	NSOTUSUBAQRPOI-UHFFFAOYSA-N	431.602	2.962	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2OC)cc1	101306813	ZYNJOSQETDSJRM-AEZKDZDTSA-N	446.550	2.548	30	40	IFEB	
N#Cc1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21	103011098	UOYBNSKBGIXVEJ-UGKGYDQZSA-N	425.400	2.872	30	40	IFEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(CC)C2=O)cc1OC	409227835	RSHZWXFISPOSDM-WQLSENKSSA-N	428.226	2.777	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN)[C@H]2c2ccc(OC)cc2OC)cc1	25179805	ZYYQCJQNYRDRAK-FQEVSTJZSA-N	426.469	2.640	30	40	IFEB	
C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57054002	SPYJSSLHOSNPTJ-HXUWFJFHSA-N	426.524	2.861	30	40	IFEB	
C/C(O)=N\c1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	58163244	ZHWVDZHTLVURQF-QGZVFWFLSA-N	444.557	2.936	30	40	IFEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	59522986	QPVJRRWEAFNLMR-UXQBZLPBSA-N	448.501	2.847	30	40	IFEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1	409011413	NHAPSDXBQKEOFI-HMAPJEAMSA-N	428.445	2.677	30	40	IFEB	
CCN(CC)CCNC(=O)c1ccc(N2CC(=O)C(c3nc4ccc(C)cc4[nH]3)=C2N)cc1	8844113	WJTPFNRCSXRGIY-UHFFFAOYSA-N	446.555	2.660	30	40	IFEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1Cl)n2Cc1ccccc1F	12551629	FGZRCBQJRSZKHA-AUEPDCJTSA-N	426.839	2.710	30	40	IFEB	
CN(Cc1ccccc1C(F)(F)F)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	13020698	OATCHBRRGCOPBI-UHFFFAOYSA-N	425.432	2.856	30	40	IFEB	
Cc1cc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)ccc1-n1cnnn1	33015727	RRMKKDGIPNWOJP-UHFFFAOYSA-N	444.455	2.946	30	40	IFEB	
CCOc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(C(=O)OC)Nc3nnnn32)cc1	100248894	GKIWVYQYGWDRTK-PBAKHKOTSA-N	431.452	2.796	30	40	IFEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC	102653077	YTSOEPRJNHAFCH-MSBDTBHYSA-N	432.523	2.619	30	40	IFEB	
COC(=O)C[C@H](c1cccc(O)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804393	GVVSVYQWVZEKFI-HNMKQIAWSA-N	425.437	2.542	30	40	IFEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	9450309	VGBGGHOZOIXJBL-RIFXBLHOSA-N	436.555	2.987	30	40	IFEB	
CCOCCC/N=C(/NCC(=O)N(C)Cc1ccccc1)NCc1ccc(OC)cc1	58245885	GODICBLGJRPXGP-UHFFFAOYSA-N	426.561	2.816	30	40	IFEB	
CCOC(=O)c1c(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)sc2c1CCCC2	408599476	HSZKJXVYEAJRQK-UHFFFAOYSA-N	443.525	2.931	30	40	IFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCn3ccnc3)C[C@H]1C)C2=O	604405260	YELHQBSFTACFQZ-GTJPDFRWSA-N	431.876	2.650	30	40	IFEB	biogenic
COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2227063	POVQWNHPWGIDOR-IBGZPJMESA-N	431.496	2.753	30	40	IFEB	
Cc1c(/N=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C	2477558	FDKRJJFSUUYFFN-BUVRLJJBSA-N	435.509	2.673	30	40	IFEB	
CO/N=C1\c2sccc2[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O	8665760	JDHFUGJVMSDXFK-WHUGZBEWSA-N	445.541	2.766	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1	8990930	ZLVRNZYYAMVVHS-DQBSXFRDSA-N	445.566	2.676	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)NCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1	14247028	WBBSMPAWQVBBSU-MRXNPFEDSA-N	426.523	2.810	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1	20029183	INNPULHEBQHBNL-FQEVSTJZSA-N	440.496	2.852	30	40	IFEB	
C=C(C)COc1ccc([C@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)cc1OC	96115614	MSGNUQWKOGJOQY-SFHVURJKSA-N	443.496	2.998	30	40	IFEB	biogenic
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	224905081	XMXMUUGXEXRNMS-UHFFFAOYSA-N	432.498	2.968	30	40	IFEB	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(N)=O	409218521	JIQNZRZXFJAXMR-UHFFFAOYSA-N	430.888	2.914	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9580046	FVJZCXGDZDTMSB-ZPTLURPKSA-N	428.535	2.733	30	40	IFEB	
C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3c(F)cccc3F)cc2C1=O	12894997	RABRJRNPFQKXSN-UHFFFAOYSA-N	427.407	2.848	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1	13554588	XNIUUHWTDJCDGW-NCCQTLTRSA-N	448.541	2.674	30	40	IFEB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC#N)cc2)C1	260707935	CMCKUVKSJNWMBH-INIZCTEOSA-N	431.489	2.940	30	40	IFEB	
C=CCN(c1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1)S(C)(=O)=O	260931061	LYRYWWRWSDROFC-OAHLLOKOSA-N	436.555	2.533	30	40	IFEB	
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NCc4ccccn4)cs3)n2)C1	585295045	YIAYWSIIGYLIIL-HNNXBMFYSA-N	434.529	2.705	30	40	IFEB	
CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)ccc1O	1441888	MQDGCSWFIMQKEN-HXUWFJFHSA-N	427.453	2.988	30	40	IFEB	
COc1ccc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1OC	9034044	FZYQWFSINJASRL-ZVWIGDQWSA-N	432.480	2.661	30	40	IFEB	biogenic
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1	9328207	CLDGAGPETFKPJO-MRJHHRETSA-N	440.496	2.696	30	40	IFEB	
CC(C)Cc1nc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	13608453	SDZCRPUVJBLLPE-UHFFFAOYSA-N	439.604	2.747	30	40	IFEB	
Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)o1	20219209	YWLFUDVVYHKELX-QGZVFWFLSA-N	431.514	2.572	30	40	IFEB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@H](C)COC)C1	102691348	VRNMYRSDOYQESS-IKGGRYGDSA-N	440.500	2.595	30	40	IFEB	
CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21	226661656	QCCRIMXUURVUJL-UUYGDOBVSA-N	431.492	2.900	30	40	IFEB	
C=CCN(Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1ccc(OC)cc1	260565842	WUARVPJRZQISQB-OAQYLSRUSA-N	444.553	2.981	30	40	IFEB	
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	13940974	VJMGHVFBEZGSSC-PUCVJYRNSA-N	439.493	2.961	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	17029350	VCPBGZRPZCENNF-YTDHOBHZSA-N	448.541	2.674	30	40	IFEB	
COc1ccc([N+](=O)[O-])cc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	25162417	UTBCWSJNPDLYKF-UHFFFAOYSA-N	438.419	2.745	30	40	IFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N(CC)CC2CCN(c3ccccn3)CC2)c1	72303661	NSYKAHADBMIARR-UHFFFAOYSA-N	442.585	2.925	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312593	SKTLJGHNULCFRC-CAYDIFKVSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1C	102482461	XCVCKFYCNCKYLJ-YDJIHCHBSA-N	442.537	2.819	30	40	IFEB	
C=CCN(CC=C)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)cc1	9491656	FTPGACABLRDZOC-UHFFFAOYSA-N	444.509	2.853	30	40	IFEB	
CNC(=O)[C@H]1CN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c2ccccc2O1	12534165	LRCCXULRMICVSD-OAQYLSRUSA-N	447.495	2.570	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312590	SKTLJGHNULCFRC-FGRRUMEVSA-N	446.550	2.548	30	40	IFEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315385	NWFKIRPBGAVVHL-FZVFMAQTSA-N	448.541	2.544	30	40	IFEB	
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(Br)c1OC	226662944	KAOBUIFRFVRRHR-XABMSVELSA-N	431.286	2.853	30	40	IFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nc(C)no3)C[C@H]1C)C2=O	604405847	SJIRHLCAUCAPTN-UZJPJQLHSA-N	447.875	2.688	30	40	IFEB	biogenic
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	2625910	VNBMDYGVKDTWME-IBGZPJMESA-N	427.258	2.726	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	9124156	OJYQAPCEUDEEEE-LJQANCHMSA-N	427.453	2.937	30	40	IFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	102743407	DODASLPMYRFYSH-MRJHHRETSA-N	440.471	2.588	30	40	IFEB	
CCCCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	6149706	OFLGEOJVJWWQBH-RGVLZGJSSA-N	433.310	2.822	30	40	IFEB	
NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2)cc1	100428045	PYRCWFPWOTZTKM-YDJIHCHBSA-N	434.473	2.960	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300728	XMEWTNZMACLBMM-NZEUXEMISA-N	434.514	2.678	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1Cl	102536833	SPHMQZWMUGXYCZ-LFVOPCPISA-N	446.887	2.696	30	40	IFEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1	224491533	FOKVPZCUXIOQQY-UHFFFAOYSA-N	448.979	2.883	30	40	IFEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CC(=O)Nc2ccccc21)OCCO3	1355106	BOSMGONXRZUKIR-UHFFFAOYSA-N	432.461	2.955	30	40	IFEB	
CC(C)[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	8790512	TVRFXZSVWQNWGQ-HUHAETNCSA-N	439.420	2.636	30	40	IFEB	biogenic
COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	9185680	VLHHLZJMMIPUGH-MRJHHRETSA-N	440.471	2.588	30	40	IFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccc(OC)c(OC)c1	9236283	YVPZZKLEDHRVGG-JBCNATCCSA-N	439.512	2.862	30	40	IFEB	
COc1cccc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1OC	12661869	DTAZCQOIBMTXLK-ZVWIGDQWSA-N	432.480	2.661	30	40	IFEB	biogenic
Cc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc2c1	12774467	OZBIGKOLPXGRFE-UHFFFAOYSA-N	434.521	2.870	30	40	IFEB	
N#Cc1c(N)nc(SCC(=O)N2CCN(c3ccccc3F)CC2)c(C#N)c1C1CC1	13577379	GQJAQORTQQVNJI-UHFFFAOYSA-N	436.516	2.865	30	40	IFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CCN(C)C)cc1	13729073	FIZPWLNBMHOGJF-OAQYLSRUSA-N	440.496	2.852	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)c1	32507331	NVQILFMQKYHFOF-RRQHQGNBSA-N	432.542	2.974	30	40	IFEB	
CCOC(=O)c1nnn(/N=C\c2ccc([N+](=O)[O-])cc2)c1OCC(=O)c1ccc(C)cc1	33337980	INJLGYDTJNFNPV-UUYOSTAYSA-N	437.412	2.815	30	40	IFEB	
O=C(C[C@H]1NC(N/N=C/c2ccc(Cl)cc2)=NC1=O)Nc1ccccc1OC(F)F	71284553	JPJFWSZPOXEPPC-LOLZCCBGSA-N	435.818	2.748	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312580	FGGBSRYTZIGAFZ-AUSANRGPSA-N	432.523	2.619	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)[C@H]1CCCO1	105349680	WGHIYLJRVSAVDE-JGPPNWPKSA-N	435.354	2.774	30	40	IFEB	
CN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	1105803	HPGVBDHHICAFBU-VOIUYBSRSA-N	436.439	2.714	30	40	IFEB	
COC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)CC1	8834441	PUKHCRRUJLXFBD-LJQANCHMSA-N	443.507	2.943	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1)c1cccs1	20081932	DOGLQFPTBTXKFR-IBGZPJMESA-N	428.510	2.754	30	40	IFEB	
CC(C)(C)c1ccc(/C=C2/SC(=O)N(CCNC(=O)C[n+]3cccc(O)c3)C2=O)cc1	96875373	FMOJGWAEURJULR-CPNJWEJPSA-O	440.545	2.830	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)s1	102882882	GROYESYGPPBZNY-SELCWUDQSA-N	445.516	2.653	30	40	IFEB	
CCCN(CCC)[C@@H](C)C(=O)N1CCOC[C@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	306134865	OAEXMUPOACDYMM-LEEZEASISA-N	443.592	2.652	30	40	IFEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1/C=N\Cc1ccccc1	408527996	AOVAFNKPPJLOIK-PFHZTYADSA-N	447.232	2.761	30	40	IFEB	
C=CCn1c(SCC(=C)Cl)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	13010363	TWMWXMXOONHXKZ-UHFFFAOYSA-N	440.978	2.997	30	40	IFEB	
CCC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CCN(C(=O)c2ccco2)CC1	13561772	KWXFMXARPWHNNQ-HXUWFJFHSA-N	433.516	2.830	30	40	IFEB	
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C#N)cc3)cc2)c1C	3258416	DPHBXAOZKLZNAO-UHFFFAOYSA-N	426.454	2.981	30	40	IFEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OC(C)=O)c(OC)c1	3636380	PTVKZFJGQGPUGM-IBGZPJMESA-N	430.482	3.000	30	40	IFEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc2c(c1)OCO2	4789111	KZWIGPYSXCKUMT-GCKAQTDUSA-N	441.480	2.980	30	40	IFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(O)c(OC)c1	103873603	AIWQQJMPGLBHSL-YDJIHCHBSA-N	427.453	2.868	30	40	IFEB	
C=CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409407908	VZJGLHBGXZQMNY-MGBSGCIJSA-N	448.260	2.997	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)s1	102509349	VOJFMEGYNWQWDE-GHNGSUTGSA-N	445.516	2.653	30	40	IFEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)c1	102539913	SHJZFBHBTBIFDF-SELCWUDQSA-N	445.541	2.760	30	40	IFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCNC(C)=O)cc1	102644328	MQISOQVEMDUKTB-LFVOPCPISA-N	428.872	2.906	30	40	IFEB	
CN(C)C(=O)COn1c(N/N=C/c2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O	13282858	DLZWLBCWTDSZID-LSHDLFTRSA-N	434.283	2.666	30	40	IFEB	
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	14829204	JCJPVNDLAAXNEX-FKHUDQKESA-N	426.421	2.513	30	40	IFEB	biogenic,in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(OC)c1	102736650	ONEXOVQTCVGXLL-NHFXJNLRSA-N	428.460	2.826	30	40	IFEB	
COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)Nc1ccc(CC#N)cc1)=C2C	219189074	IMHNTMMDGDEICC-UHFFFAOYSA-N	427.482	2.919	30	40	IFEB	
C=CCN1C(=O)N/C(=C\c2cc(I)c(OCC)c(OC)c2)C1=O	409132750	KSDWWLDVXWRMKW-WQLSENKSSA-N	428.226	2.777	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCCS(=O)(=O)c3ccccc3)nnc12	10497623	FBPLTPBTJRNYLB-UHFFFAOYSA-N	426.523	2.796	30	40	IFEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCn1ccnc1	13727391	ADEHNAQJNATPAX-HXUWFJFHSA-N	435.484	2.900	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	20609432	IDJQZNDBBBHWMN-LSKLOWJMSA-N	428.441	2.771	30	40	IFEB	
N#Cc1cc([N+](=O)[O-])cnc1N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1	32888425	FPCNYOHIVXNGJC-UHFFFAOYSA-N	425.836	2.887	30	40	IFEB	
Cc1ccccc1C(=O)/C(C#N)=c1\s/c(=C/c2cnn(C)c2)c(=O)n1-c1ccccc1C	96940679	TWSNUILQJOIWCW-BCLSGAJHSA-N	440.528	2.635	30	40	IFEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc(Br)c1O	100228058	JURNQTMTOUVBQE-ZUHFOGPMSA-N	431.286	2.940	30	40	IFEB	
Cn1c(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)nc2ccccc21	1889229701	FEMMKSZGYDDLGU-UHFFFAOYSA-N	444.583	2.779	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	816142	PGJRKXDZAYCQCM-RDBACFOTSA-N	427.453	2.591	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F)C1CC1	15894450	KIDRSQIOMUDHDO-QLTQQZPISA-N	433.324	2.600	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1	96458313	QYYMOZFWJLTLDC-DQBSXFRDSA-N	430.551	2.535	30	40	IFEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	8974167	AXCCGBUXBXBQJQ-AWBIDYJKSA-N	438.477	2.645	30	40	IFEB	
N#Cc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	35108597	IRUPUUJTSKPPIR-UHFFFAOYSA-N	434.521	2.656	30	40	IFEB	
N#Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl	40160225	QXMJVWITSLQMMD-QGZVFWFLSA-N	447.900	2.775	30	40	IFEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NC4CCOCC4)cs3)n2)C1	585292953	BDPVLHVMNNOYHX-HNNXBMFYSA-N	426.546	2.893	30	40	IFEB	
C=CCn1c(SCC(=O)NC(=O)[C@H]2COc3ccccc3O2)nnc1-c1ccccc1	3278826	JORXIJLDJJJFTL-GOSISDBHSA-N	436.493	2.706	30	40	IFEB	
CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1	13526000	GUFGSJJMIMFZKT-MRXNPFEDSA-N	444.534	2.512	30	40	IFEB	
Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	14229040	VIOABSKMKSGLCF-UHFFFAOYSA-N	439.537	2.671	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	33936331	AOGIKVKQUUQERL-QHLBDZCJSA-N	443.496	2.880	30	40	IFEB	
Cc1ccc2c(c1)CCCN2CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	57879540	BNLKYGIOCBKINE-UHFFFAOYSA-N	426.542	2.857	30	40	IFEB	
COC(=O)C[C@@H](NC(=O)C(=O)Nc1cccc(C#N)c1)c1cccc(Br)c1	95373463	ALCLTZPYVYCZQO-MRXNPFEDSA-N	430.258	2.680	30	40	IFEB	
C#CCN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21	100182247	HBVMINZDGDUTGE-GTKFZFAQSA-N	435.483	2.812	30	40	IFEB	
Cc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301764	YHWFMESFZITWEN-YTCPRFGJSA-N	430.551	2.671	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)c(OC)c1	102745026	MFBOUOXHIHQOCJ-JBCNATCCSA-N	448.479	2.807	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)s1	225087376	AUJHDDFPOIOOHU-LLVKDONJSA-N	428.561	2.618	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	8871834	NBHDOGNQHJXLRO-HXUWFJFHSA-N	437.452	2.505	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9451998	IVDOLNLDQFVSJZ-JGNZBCPXSA-N	444.578	2.925	30	40	IFEB	
N#Cc1c(N)sc2c1CCN(c1ccc(S(=O)(=O)N3CCCCC3)cc1[N+](=O)[O-])C2	12642706	QDUKCMZZQJYAGZ-UHFFFAOYSA-N	447.542	2.847	30	40	IFEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCO3)c2cc(Br)ccc21	12868584	HSLIHSJMEHCJHZ-FQEVSTJZSA-N	428.238	2.618	30	40	IFEB	
CN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)Cc1ccc(Cl)cc1	13040454	UYWYHPJVXOHXCF-UHFFFAOYSA-N	434.949	2.881	30	40	IFEB	
CCN1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)CC1	19995712	MJQQDTMOOIKCNW-NMWGTECJSA-N	425.510	2.577	30	40	IFEB	
C=CCOc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)cc1OC	20207369	NHMVIGQWVIXMQG-PNZWKLPWSA-N	448.526	2.660	30	40	IFEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN(C)C)c1	20309931	JBKVIWNGTOHPHG-OAQYLSRUSA-N	440.496	2.939	30	40	IFEB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)c1	222568166	ZKBYPTMMJUENKN-MRXNPFEDSA-N	429.498	2.615	30	40	IFEB	
Fc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(Br)cc2)cc1	408720859	GAYCGAZDSLERDY-UKWGHVSLSA-N	428.225	2.948	30	40	IFEB	
NC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409407699	VIIPKHLHXGOJPX-UHFFFAOYSA-N	443.419	2.718	30	40	IFEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccccc1	1901556	RSJCNIMVWSDWCC-BARSGRSVSA-N	446.528	2.973	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9453592	QRPOVOUVLGGIJP-BPNFLLTHSA-N	436.580	2.596	30	40	IFEB	
COC(=O)COc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	19804852	CCTOQVUJGSIHFJ-OAQYLSRUSA-N	449.459	2.988	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	33936361	CNLXETIZSUIMJV-YHBQJITHSA-N	426.513	2.929	30	40	IFEB	
O=S(=O)(c1ccc(NC(=S)N/N=C2/CCCc3ccccc32)cc1)N1CCOCC1	103313168	OLYJHBMZQSKXCH-ATJXCDBQSA-N	444.582	2.735	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245319128	ZMWWZQMTTBVTHD-ALVCNUCHSA-N	434.583	2.523	30	40	IFEB	
O=C(Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc2c(c1)OCO2	409410422	WZKLJJKHDVTXBR-MFRYECHYSA-N	430.416	2.776	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	6445686	UMQDVRLUAVRRHQ-INIZCTEOSA-N	447.241	2.928	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9510431	HONQTOSAOOOLFR-ZPTLURPKSA-N	428.535	2.733	30	40	IFEB	
CCC[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	13816115	VOVIALXJUBGFJZ-WWZYZSMTSA-N	430.541	2.717	30	40	IFEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1cccnc1	20310155	XSZVLKNQOFMZGX-HXUWFJFHSA-N	425.485	2.716	30	40	IFEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OC	62683716	MERIYISXVMBCJY-LICLKQGHSA-N	446.266	2.621	30	40	IFEB	
C#CCOc1ccccc1CN1CCN(c2c(F)cccc2[C@H](O)c2nccn2C)CC1	72340630	MUIKIJCOXUSUPO-DEOSSOPVSA-N	434.515	2.975	30	40	IFEB	
O=S(=O)(Cc1cccc(F)c1)OC1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1	91351573	PYHKPBVCGIMVRD-UHFFFAOYSA-N	445.509	2.806	30	40	IFEB	
N#CC1(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CCCCC1	8929150	QUPYONOHZSZVLP-UHFFFAOYSA-N	431.448	2.987	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1	9008789	MBVXHTOJQFZPNE-NHFXJNLRSA-N	441.915	2.879	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)n(-c2ccc(F)cc2)c1C	12526966	PAIYJBNPDRYRGP-QFIPXVFZSA-N	445.498	2.956	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45CCC4(C[C@]5(C)[C@H]3CC[C@@]21C)OCCO4	33821088	CBVIEVGPVMSOTN-LYTGFBQOSA-N	448.556	2.767	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314332	VCPBGZRPZCENNF-FYSZDROOSA-N	448.541	2.674	30	40	IFEB	
N=C1N=C(c2ccccc2)/C(=N/Nc2cccc(S(=O)(=O)N3CCOCC3)c2)S1	105907697	SPGYJUZWYPSLCC-LRHRSDTJSA-N	429.527	2.604	30	40	IFEB	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1	8743764	JFQQQJBDTJXVFC-AFUMVMLFSA-N	436.903	2.972	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccncc1	8827338	FOBARKVGJFOORI-HXUWFJFHSA-N	425.460	2.521	30	40	IFEB	
N#Cc1cccc(OCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1	12746753	JLNJDFSJTSDEDU-UHFFFAOYSA-N	425.510	2.701	30	40	IFEB	
Nc1nc2n(n1)[C@@H](c1ccc(OCC(=O)O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	18199141	DMJTZNQESRYNQY-BLVKFPJESA-N	437.481	2.801	30	40	IFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1	29797883	KTBOVTPCQHRTEO-FQEVSTJZSA-N	440.521	2.737	30	40	IFEB	
C#Cc1cccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc3ccccc3c2)c1	58162999	XCNOGVUJXHTKQX-UHFFFAOYSA-N	434.517	2.875	30	40	IFEB	
O=C1CC(c2ccc(F)cc2)CC(=O)C1=CNCCN1CCN(C(=O)c2ccccc2)CC1	100428851	AXEPZBSHNVFHAY-UHFFFAOYSA-N	449.526	2.773	30	40	IFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102716454	SBGCLCMUGATNKR-YDJIHCHBSA-N	442.537	2.901	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)s1	225087423	AUJHDDFPOIOOHU-NSHDSACASA-N	428.561	2.618	30	40	IFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(C)cc1	2453154	PSCTVWYZZWYNGQ-UHFFFAOYSA-N	443.554	2.818	30	40	IFEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1	9186640	YNSGPLQLBCHSJC-FQEVSTJZSA-N	433.512	2.876	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	9446816	DBVXCUSQQOMQBN-RXUIDFICSA-N	428.579	2.959	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9448711	XHLAPHOKSAZYHF-NCUQJHPUSA-N	448.541	2.674	30	40	IFEB	
CCn1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)c1=O	10853001	HDBOMRNSAVLPPV-UHFFFAOYSA-N	428.851	2.985	30	40	IFEB	
S=C(NCCN1CCOCC1)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	12623308	XVHCRBKHYNBIRI-HZHRSRAPSA-N	440.598	2.731	30	40	IFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(CN2CCOCC2)c(C)cc1C	66089576	CRJNPOYJKKAUBI-FQEVSTJZSA-N	426.513	2.600	30	40	IFEB	
CC[C@H](CO)NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1	100157001	WWVRENHXOWUYON-OAHLLOKOSA-N	426.513	2.636	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314241	MCCRUAQZZGEOSB-DZNXQGIDSA-N	436.505	2.805	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1	9424499	ICOQIKJGOVFZMH-NRFANRHFSA-N	438.480	2.749	30	40	IFEB	
N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1	9581156	XGRUGCLSLCKGMU-UHFFFAOYSA-N	441.509	2.575	30	40	IFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F)C1CC1	101061333	KIDRSQIOMUDHDO-BHQQRDBZSA-N	433.324	2.600	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1	101300145	IGPVIQBUMPLRSZ-LPDJZZSPSA-N	443.594	2.905	30	40	IFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(OC(C)C)cc1	102740661	WVAXFBFSBAESHN-JBCNATCCSA-N	440.544	2.807	30	40	IFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC#N	409346522	OSKDHRVWZDVIHV-UHFFFAOYSA-N	429.230	2.658	30	40	IFEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC	409404101	BYIWYJFSIOJERD-GDNBJRDFSA-N	427.254	2.931	30	40	IFEB	
O=C(CN1CCSc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	13068856	JOMDTIPSODNBOY-UHFFFAOYSA-N	430.555	2.708	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NCc1ccccc1	33708913	RTCNVPXHTQJQEH-UHFFFAOYSA-N	439.516	2.942	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304356	OOQYQIVIKPXZKE-VAIHUBBGSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	101309623	OASJGAIEBFYNFZ-IEYNPNACSA-N	434.583	2.523	30	40	IFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1	102648760	NVMWNCSZTWEDIA-ZHHPLPSFSA-N	449.551	2.815	30	40	IFEB	
Cc1ccc(Cn2c(N/N=C/c3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1	9046549	PGLGIXNBVVYKON-WYMPLXKRSA-N	436.903	2.890	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2OC)cc1	9374665	XZHDEKSIBNNDCZ-NRFANRHFSA-N	441.480	2.681	30	40	IFEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@]12C(=O)N(C)c1ccccc12	9926781	RUEFHJCUDIVAIA-RKNYENMMSA-N	434.448	2.658	30	40	IFEB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O	12887367	LCVFNDPFJFLEQC-QGZVFWFLSA-N	433.287	2.788	30	40	IFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc(OC)cc2OC)c1	16261611	LXUICXKLBXRHLE-HXUWFJFHSA-N	428.510	2.593	30	40	IFEB	
COC(=O)C(C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)=C1Nc2ccccc2N1	31682987	OBOYFNXHTSVBFR-UHFFFAOYSA-N	444.373	2.850	30	40	IFEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)NCCNc2cccc(F)c2C#N)ccc1OC	40116255	MSDHNWIZJKXTHZ-UHFFFAOYSA-N	448.520	2.578	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	102708802	MXRYBCAFOQBVRU-CAWJRREQSA-N	434.514	2.895	30	40	IFEB	
CCOc1ccccc1NC(=O)/C(=N/NC(C)(C)C)[C@H]1C(=O)Nc2ccccc2[S@@]1=O	104297158	FQCVZGNUANHBPR-QDLQUAAUSA-N	442.541	2.896	30	40	IFEB	
N#C/C(C(=O)N1CCCCC1)=c1\s/c(=C/c2cccc(F)c2)c(=O)n1Cc1ccccc1	105751956	QBHLLZFMHRLVKB-WQVDJDJCSA-N	447.535	2.613	30	40	IFEB	
COC1CCN(C(=O)c2csc(Nc3nccc([C@@H]4CCCN(CC#N)C4)n3)n2)CC1	585294291	PGCHSIWXVJUDMU-OAHLLOKOSA-N	441.561	2.631	30	40	IFEB	
C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21	989397	QFPKHLVAQDYKAE-RUZDIDTESA-N	444.443	2.738	30	40	IFEB	biogenic
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1	2118244	PETNGUQEINGXJE-KRWDZBQOSA-N	429.469	2.590	30	40	IFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)cc1	8809352	ICXGLRCXAIFIKH-FOKLQQMPSA-N	438.875	2.580	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@H]2c2ccc(OC)c(OC)c2)cc1	8934874	WWQURKFEVQKVJS-FQEVSTJZSA-N	441.436	2.765	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	9487791	MCCRUAQZZGEOSB-WLUNRTAJSA-N	436.505	2.805	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)[C@@H](C)Oc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15890565	JOUVMXMFQXLNKZ-OBNYPDDZSA-N	446.550	2.764	30	40	IFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1	35898405	ZXAAUXRFUHPKIQ-ORPRQENYSA-N	443.496	2.585	30	40	IFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccncc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102731111	XFJFGMFENVTVNF-JBCNATCCSA-N	446.463	2.561	30	40	IFEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2Cc2cccnc2)cc1	102737514	GFYVTANFSDEABA-YDJIHCHBSA-N	446.463	2.830	30	40	IFEB	
CCNC(=S)N/N=C\c1cc(Br)cc(I)c1O	409374109	YQPZHGQEHSPXPR-RZNTYIFUSA-N	428.093	2.577	30	40	IFEB	
C=CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(Cl)cc3)nn2c1=O	3653453	BBHCMGWVVGNUII-UYRXBGFRSA-N	437.908	2.868	30	40	IFEB	
C=C(Cl)COC(=O)[C@H](C)OC(=O)/C=C(\Cl)C(=O)O[C@@H](C)C(=O)OCC(=C)Cl	5735043	DUKCIDYLNONMCT-FGZWYADISA-N	443.663	2.564	30	40	IFEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[N+](=O)[O-])CC[C@@]43C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	9059046	RJAUVGPQRJIERL-GXJCMCCISA-N	433.501	2.999	30	40	IFEB	biogenic
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3ccccc3)c2=O)cc1	12621716	CLZAEOWMVIFRBU-FYNIDAKTSA-N	446.528	2.804	30	40	IFEB	
C[C@H](NCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)c1ccc(S(N)(=O)=O)cc1	14129660	ALJZTLJOXNNOOA-OLZOCXBDSA-N	432.571	2.681	30	40	IFEB	
C=CCS(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2cc(F)ccc2OC)C1	19561821	JLLLTIGGPIAYLJ-KRWDZBQOSA-N	432.517	2.608	30	40	IFEB	
CCCN(CCC)[C@@H](C)C(=O)N1CCOC[C@@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	306134867	OAEXMUPOACDYMM-XZDHIHRUSA-N	443.592	2.652	30	40	IFEB	
COCCN1C(=O)NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(=O)O)cc1	17028517	XCQAJUFCLAZKKA-MRXNPFEDSA-N	445.431	2.929	30	40	IFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@H](C)O[C@H](C)C2)cs1	32885693	IYEMKDZEXNMSGZ-BETUJISGSA-N	429.546	2.500	30	40	IFEB	
COc1ccc(OC)c(-c2cc(C(=O)NCC#CCN3CCc4ccccc4C3)[nH]n2)c1	77197637	JZUIOBPDQROMRZ-UHFFFAOYSA-N	430.508	2.885	30	40	IFEB	
CC1(C#N)CCN(c2nnc(-c3ccc(-n4cnnn4)cc3)n2C[C@H]2CCCCO2)CC1	559227344	QJLSNZKQMIQDAO-LJQANCHMSA-N	433.520	2.620	30	40	IFEB	
Cn1c(=O)c2c(nc(N/N=C/c3c(F)cccc3Cl)n2Cc2ccccc2)n(C)c1=O	9015237	RGXNBGIESVJLDH-BHGWPJFGSA-N	440.866	2.721	30	40	IFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)o1	9041122	LWOCPYXQQUPORL-LFVOPCPISA-N	430.888	2.995	30	40	IFEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1	9273326	YNSGPLQLBCHSJC-HXUWFJFHSA-N	433.512	2.876	30	40	IFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)[C@@H]1COc2ccccc2O1	13136541	UJUBLRFJLPKXOI-IBGZPJMESA-N	429.498	2.716	30	40	IFEB	
C=C(C)Cn1nc(C)c(CN2CCC(c3cc(O)nc(N4CCOCC4)n3)CC2)c1C	19577985	LUNJBGJECNAPOL-UHFFFAOYSA-N	426.565	2.788	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1	20307996	VSNOZGALKHYERD-OAQYLSRUSA-N	440.496	2.852	30	40	IFEB	
C#CCOc1c(Cl)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408569809	YAOXVVUTIRNNQS-JYRDAUFZSA-N	441.871	2.929	30	40	IFEB	
COCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12	2249827	XYYYNKMPDICGKS-DHRITJCHSA-N	447.455	2.723	30	40	IFEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(F)cc1	2355250	GIOHEPSCKPPLOV-UHFFFAOYSA-N	447.517	2.648	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	9449962	FYDFVCWDOMJPGH-XMNZFODUSA-N	434.514	2.678	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1Cl)c1cccc([N+](=O)[O-])c1	9471404	MFQJBDFCTFWODO-SFHVURJKSA-N	446.843	2.835	30	40	IFEB	
COc1ccc(CC/N=C(/S)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1	13015086	WINOAXADKRMNER-UHFFFAOYSA-N	437.562	2.669	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)=O)cc2)cc1	15952051	PUFSSVYCILJFJH-ZPTLURPKSA-N	444.534	2.813	30	40	IFEB	
CCc1nnc(/N=C(\O)c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)s1	20841000	WMWJWFSTLGHDSA-UHFFFAOYSA-N	444.536	2.963	30	40	IFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)C1CCCCC1	101333704	VRXKXPKFRIXJJH-FXENKHCOSA-N	436.555	2.593	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1	102438563	BOKRSOQLMLCJBU-MOBKVPTQSA-N	436.508	2.839	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	15609587	RPOWAYVKQZBLDE-INIZCTEOSA-N	445.516	2.781	30	40	IFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(-c3csc(C)n3)cc2)cc1	32865882	KVVLMGMNFYXKKI-UHFFFAOYSA-N	425.535	2.960	30	40	IFEB	
CN(C(=O)COc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)c1ccccc1	40284354	SJTOAQXALPNAOB-UHFFFAOYSA-N	436.512	2.683	30	40	IFEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(C(=O)c2ccco2)CC1	49708049	MHISSMBNWCQCTD-PLOFHSQBSA-N	428.529	2.564	30	40	IFEB	biogenic
COC(CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@]12C(=O)Nc1ccccc12)OC	66091550	GEXPCDHRHZTVFP-JOCHJYFZSA-N	442.855	2.644	30	40	IFEB	
O=[N+]([O-])c1ccc(Oc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)cc2)nc1	409217618	QUADJPZWLPQBEO-BHGWPJFGSA-N	439.407	2.994	30	40	IFEB	
O/C(N=C1C=CC(=C2C=CN=C(N=C3C=C[C](N4CCOCC4)C=C3)N2)C=C1)=C1/CCCN1	1560411818	FQQDTVDEEZUCBN-UHFFFAOYSA-N	443.531	2.822	30	40	IFEB	
N#Cc1c(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)sc2c1CCC2	3286184	BYSGOBXYCGYTKV-UHFFFAOYSA-N	449.435	2.622	30	40	IFEB	
CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1	9631205	YCGVSTPZGMFMTG-UHFFFAOYSA-N	449.916	2.694	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1	32508226	NSZLPGPVBQJRRQ-STWLBSENSA-N	444.534	2.568	30	40	IFEB	
C(#CCN1CCN(c2ccccc2)CC1)COC1CCN(c2ncnc3cnccc23)CC1	1889231434	UMAWLDIMDBNHQX-UHFFFAOYSA-N	442.567	2.836	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCO2	8845122	JITBZRJZSQUJCF-HXUWFJFHSA-N	432.436	2.675	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1C	9123038	GXEJKGRQRAXWDU-FQEVSTJZSA-N	446.463	2.987	30	40	IFEB	
C=CCN1CCN([C@@H](c2ccc(OC)cc2OC)c2nnnn2CCc2ccccc2)CC1	35310845	JRPUJRODGPZSQR-DEOSSOPVSA-N	448.571	2.826	30	40	IFEB	
Cc1ccc(Cn2c(N/N=C/c3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	9007550	UEPMQFZRRZUKRD-WYMPLXKRSA-N	436.903	2.890	30	40	IFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(C(=O)OCC)cc4)c(C)c(C)n23)n(C)c1=O	9150002	YMNAVNWTNPFIGS-UHFFFAOYSA-N	435.484	2.508	30	40	IFEB	
CCOC(=O)C1=C(COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)NC(=O)N[C@@H]1c1ccccc1	9949331	YKNIZTHJAILBJW-QVKFZJNVSA-N	449.463	2.740	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	33936367	DWADMOHZQICJOL-BAXPTACRSA-N	429.469	2.577	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c1C	102534847	QGQBKGRIEVFENZ-ZMESVYRVSA-N	443.500	2.775	30	40	IFEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1	102547903	IZZXBESHWKAXOU-YDJIHCHBSA-N	440.452	2.588	30	40	IFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O	409078408	CKCIPTPLMUHYTM-GDNBJRDFSA-N	449.481	2.506	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(COc3ncc(Br)cn3)CC2)cc1	1775969850	OPTQYWJFGATVNV-UHFFFAOYSA-N	437.319	2.590	30	40	IFEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1OC)C1=C(N2)c2ccccc2C1=O	3646380	CGTFRMUJICRPKZ-GOSISDBHSA-N	445.475	2.747	30	40	IFEB	
CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S	9462012	MJDGPRKRUOSGNQ-ATVHPVEESA-N	446.598	2.793	30	40	IFEB	
C[C@H](NC(=O)Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1	9860459	YSSRYQXLQDZDLL-JVPBZIDWSA-N	429.567	2.596	30	40	IFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1	13733117	HMCSVKCXMABIOK-IBGZPJMESA-N	444.919	2.590	30	40	IFEB	
Cn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c2ccccc21	20647490	BOEYYCYEWGNRAH-OEAKJJBVSA-N	433.508	2.610	30	40	IFEB	
C#CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-]	409404119	CDRJWMIAIOLCIY-KUDNYVPYSA-N	444.241	2.510	30	40	IFEB	
Cc1c(N2CCN(c3oc(C4CC4)nc3C#N)CC2)nn2c(C(F)(F)F)nnc2c1C	611296513	CFOKRDMYAYXDSA-UHFFFAOYSA-N	432.410	2.824	30	40	IFEB	
CCCN(CCC)C1=C(C(=O)c2ccccc2)N(CC(N)=O)S(=O)(=O)c2ccccc21	779494	HQIHXDSTYNNCTR-UHFFFAOYSA-N	441.553	2.850	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1	9424752	OJZMCXXSFOPDDP-SFHVURJKSA-N	446.843	2.835	30	40	IFEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccncc1	13505789	ROLIHOPWVNPPMN-JOCHJYFZSA-N	439.516	2.911	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)c(OC)c1	13734413	VWQLEGLQVPWRRK-HXUWFJFHSA-N	428.460	2.983	30	40	IFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(=O)OC)cc1	15109287	WOIZDJVGDMMTFU-LJQANCHMSA-N	425.437	2.707	30	40	IFEB	
N#CCn1c(CN2CCN(C[C@@H]3CCCO3)CC2)nc2scc(-c3ccccc3)c2c1=O	22918965	XXGLKCDRTYUWPZ-IBGZPJMESA-N	449.580	2.945	30	40	IFEB	
Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	101310671	BKXYQYVGRQVFFG-QSDHIIRHSA-N	430.551	2.984	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311053	FVYWXXREUUDIST-VSDCOVJQSA-N	437.852	2.874	30	40	IFEB	
COc1cccc(CN2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	102665959	SBLVDECGMACIPU-QZDOXPCSSA-N	430.551	2.535	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccc(Br)cc2)cc1	102863613	SKCWOJJFXYMDRD-HVESIFNPSA-N	432.270	2.872	30	40	IFEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408730940	WSOZUJJWUXCBJA-WVWKGNOCSA-N	433.533	2.596	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2OC)cc1	9487075	ZYNJOSQETDSJRM-GSMFSZRYSA-N	446.550	2.548	30	40	IFEB	
CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	13565733	QPFKYKIXMWEHAC-QFIPXVFZSA-N	437.519	2.542	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCN(C)C)c1	20309670	WSGWRGPPXQQXAW-FQEVSTJZSA-N	426.469	2.549	30	40	IFEB	
COc1ccccc1/C=C/C=C1\Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O	20533280	DGBDTVNISBOCDB-YUMLRZHGSA-N	436.508	2.683	30	40	IFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)cc1	22296626	ZJIFDMVJNSCWET-IYBDPMFKSA-N	446.598	2.785	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	32507260	KBGAMNOFRCXAQC-QSDHIIRHSA-N	430.551	2.848	30	40	IFEB	
CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C	65734805	VHNLZHWRYPLCSE-QYIVYLGBSA-N	428.525	2.925	30	40	IFEB	in-vitro
CC(=O)O[C@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@H]5C=CC(=O)O5)CC[C@]4(O)[C@H]3CC[C@]2(O)C1	96113553	SHENECVDVUHQOP-YUCDHIDUSA-N	443.540	2.792	30	40	IFEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c(C)c1	102500452	DVOGWZRODILKCG-NHFXJNLRSA-N	442.537	2.819	30	40	IFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1	9123710	XHFZHIZXGFYNMT-YDJIHCHBSA-N	428.435	2.719	30	40	IFEB	
C[C@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)c1ccc2c(c1)CCC2	9244838	MTTJLAYSYJIVGR-HNNXBMFYSA-N	426.494	2.795	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1	9448661	VKHGOEVXKRBPPJ-LFKKDODXSA-N	436.555	2.640	30	40	IFEB	
C=CCn1c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1	9713572	XCIGZQPMROFIOU-SFHVURJKSA-N	448.614	2.895	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC(C)=O)cc1	19633620	KKZINGQNQKZVKV-UOXRKKOCSA-N	441.480	2.788	30	40	IFEB	
CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c2c1	36366457	HMCMSKVRQJFANN-OAQYLSRUSA-N	446.511	2.977	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1	102876004	ZKQNGPGKSCMTBH-YDJIHCHBSA-N	440.496	2.696	30	40	IFEB	
CN(C)c1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1	4017855	PYELRWMDFZYMKH-KOEQRZSOSA-N	432.532	2.832	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)c1	8905467	LGMCOUIHMJXMTR-NHFXJNLRSA-N	442.537	2.901	30	40	IFEB	
O=C(NCCc1ccc(Cl)cc1)c1cccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)c1	9860328	MZESGTJKRSAGLZ-ZWKOTPCHSA-N	449.985	2.802	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)c1	13470751	HIINIEARFCEUDT-FQEVSTJZSA-N	426.469	2.549	30	40	IFEB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cccc(C#N)c1	36240940	KDSSGWPUASZVKU-PIGZYNQJSA-N	443.308	2.636	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1	96458301	WGHIYLJRVSAVDE-DLPRYXMGSA-N	435.354	2.774	30	40	IFEB	
N=C1N=C(c2ccccc2)/C(=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S1	106847279	OUUIBCYJAHZFHT-LRHRSDTJSA-N	429.527	2.604	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1	224786005	FIEJAPFPWVXRBF-HXUWFJFHSA-N	445.541	2.794	30	40	IFEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1OC	226050528	LEQVAGXFRIDTBA-QGZVFWFLSA-N	443.525	2.809	30	40	IFEB	
CO/N=C1\c2sccc2[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O	8665762	JDHFUGJVMSDXFK-HNDYXMAMSA-N	445.541	2.766	30	40	IFEB	
CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1	9244739	HMKZOORVUDGLOQ-QGZVFWFLSA-N	429.498	2.780	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9510430	HONQTOSAOOOLFR-DQBSXFRDSA-N	428.535	2.733	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)CC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	13571949	JDKWCCCMJWODHU-LDWQBRBQSA-N	440.587	2.737	30	40	IFEB	
C/C(=N/OCc1nc2c3c(C)c(C)n(CCN4CCOCC4)c3ncn2n1)c1ccccc1	13608189	ZAEWXPRFENBPMG-VEILYXNESA-N	447.543	2.969	30	40	IFEB	
CCOC(=O)c1c(NS(=O)(=O)c2cccc3ncccc23)c(C#N)cn1CCOC	97164877	HQGDMYWCRFOJEB-UHFFFAOYSA-N	428.470	2.532	30	40	IFEB	
CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(C(=O)O)cc1	408961759	DUPBUMLZMTZCRL-RUTCVDLDSA-N	425.466	2.873	30	40	IFEB	
O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1	6147145	HQTGIULYGWXCRR-UHFFFAOYSA-N	445.478	2.709	30	40	IFEB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)N(CCC#N)CCC#N)nc1	22357296	NTFUIIDSUHZAIF-UHFFFAOYSA-N	449.602	2.783	30	40	IFEB	
CCOC(=O)c1cc(CC)sc1NC(=O)CN(C)S(=O)(=O)c1ccccc1C#N	24834816	OZMOHUCEHIKTIB-UHFFFAOYSA-N	435.527	2.618	30	40	IFEB	
COC[C@@](C)(C#N)NS(=O)(=O)c1cc(Br)c(C)cc1Br	89570257	AUIYNHSMWBCCGX-GFCCVEGCSA-N	426.130	2.727	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1C	102482453	XCVCKFYCNCKYLJ-NHFXJNLRSA-N	442.537	2.819	30	40	IFEB	
COc1cccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1	3283427	ZDKPTFZZXAELKT-CYBMUJFWSA-N	441.509	2.665	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c1C	9046412	WSYXGRYZAYDBEU-IBGZPJMESA-N	443.500	2.931	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	9448485	FSNVEWXSIOZVMV-AGNLCIMSSA-N	444.578	2.794	30	40	IFEB	
N#CCC(=O)Nc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)cc1	10770755	IAPRDAIRKBCKHS-UHFFFAOYSA-N	446.554	2.705	30	40	IFEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1	95483814	RSBNQZLFROQTHP-NRFANRHFSA-N	442.479	2.903	30	40	IFEB	
Cc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301775	YHWFMESFZITWEN-QZDOXPCSSA-N	430.551	2.671	30	40	IFEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)[C@H]3[C@H]3O[C@@]132	217386844	GGXUQTMSZWUDNK-MNJKMZRVSA-N	438.568	2.793	30	40	IFEB	
CC(=O)Nc1ccc(NC[C@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1	9118030	WXBWIPPQZYMAQB-IBGZPJMESA-N	429.480	2.866	30	40	IFEB	
CCOc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)Nc1sccc1C#N)C(C)C	9593991	POLVHVSTKRJYII-GOSISDBHSA-N	429.498	2.955	30	40	IFEB	
COCc1nnc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccc(C)cc3)n2)s1	12016263	OHCMWWOASJVZMS-UHFFFAOYSA-N	428.499	2.758	30	40	IFEB	
Cc1cccc(S(=O)(=O)N2CCCN(c3nc4cc([N+](=O)[O-])ccc4[nH]3)CC2)c1C#N	97163893	KORPNIRXMMIMPG-UHFFFAOYSA-N	440.485	2.552	30	40	IFEB	
NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3nnc4c(n3)[nH]c3ccccc34)o2)cc1	9291174	JDQBSXJZUQVLHM-SSDVNMTOSA-N	433.453	2.860	30	40	IFEB	
O=c1cc(/N=C/c2coc3cc(I)ccc3c2=O)[nH]c(=S)[nH]1	13576600	QALRQUHMSVCAMZ-FZSIALSZSA-N	425.207	2.894	30	40	IFEB	
Cc1cc(N2CCN(C(=O)CCc3c(C)nc4c(C#N)cnn4c3C)CC2)nc(C(C)C)n1	25079183	HMPDOOXFFQHDDN-UHFFFAOYSA-N	446.559	2.721	30	40	IFEB	
C#CCOc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc3nncn3n2)ccc1OC	40266395	QTGSIPXNLGISQQ-HNNXBMFYSA-N	429.440	2.763	30	40	IFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102498572	QUHDLZWLHPVWGU-GHNGSUTGSA-N	431.441	2.764	30	40	IFEB	
CCN1CCN(CC#CCOC2CCN(c3ncnc4ccc(Cl)cc34)CC2)CC1	1889136246	IAZRJVYLXPJWMI-UHFFFAOYSA-N	427.980	2.910	30	40	IFEB	
CCOC(=O)COc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC	1019371	WBQVFCYIVUYCMD-INIZCTEOSA-N	441.278	2.617	30	40	IFEB	
CNC(=S)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	8789624	VWQJHWHNEGHXMK-QVYHQVDHSA-N	449.638	2.803	30	40	IFEB	biogenic
O=S(=O)(NCC/C(O)=N/c1nc(-c2ccccn2)n[nH]1)c1ccc2c(c1)CCCC2	40116267	VYKSTLUVTQFWGC-UHFFFAOYSA-N	426.502	2.702	30	40	IFEB	
C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1	216857511	VXXFEVOQEVCPHI-UHFFFAOYSA-N	429.542	2.748	30	40	IFEB	
N#Cc1cccc(-c2cc(C(=O)N3C[C@@H](C[C@H]4COCC(=O)N4)c4ccccc43)on2)c1	554640011	GCYLNUMWFWTGIN-MSOLQXFVSA-N	428.448	2.862	30	40	IFEB	
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(N(C)C)cc1)C1=C(C[C@@H](C)CC1=O)N2	22608637	ZLPRUJZZNDCNCS-BLVKFPJESA-N	427.530	2.877	30	40	IFEB	
CCN(CC)C(=O)CN1CCN(c2nc(SC)c(C#N)c3c2COC(C)(C)C3)CC1	95478190	OFYCRKGKEAZPMQ-UHFFFAOYSA-N	431.606	2.517	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)c1C	102861866	QRXFQFMNOWQLFJ-ZMESVYRVSA-N	443.500	2.693	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c1C	102881595	MNIGRGXJRYGOBV-BDBAMQCISA-N	445.541	2.853	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCCC(=O)O)cc1	9301981	AKSDOFFDYWUWFL-WOOAAIBNSA-N	440.408	2.890	30	40	IFEB	
CN(C)c1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9580929	BNUGARDWMKBROQ-MMCXBBQTSA-N	447.557	2.736	30	40	IFEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(O)c(O)c3)nc(N3CCCC3)n2)cc1	14921302	IRLXYRVNWYVCAM-CIAFOILYSA-N	436.432	2.981	30	40	IFEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(C(=O)OC)cc1)C2=O	20503763	GFNXWEFDFZKTAM-STZFKDTASA-N	441.480	2.890	30	40	IFEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc(N4CCOCC4)nc3)n2)n[nH]c1=S	26094734	CQXVYODACACWSN-UHFFFAOYSA-N	443.558	2.658	30	40	IFEB	
C=CCOc1c(Br)cc(Br)cc1C=C1C(=O)NC(=S)NC1=O	409044978	FAJXGMPHYBWEEL-UHFFFAOYSA-N	446.120	2.691	30	40	IFEB	
N#CC1CCN(C(=O)[C@@H]2CN(CC3CCOCC3)[C@H]3c4cc(F)ccc4OC[C@@H]23)CC1	1772595942	UKESBFBAYHCSPF-GIWBLDEGSA-N	427.520	2.996	30	40	IFEB	
C=CCn1c(Cc2csc(NC(=O)c3cccc(S(C)(=O)=O)c3)n2)n[nH]c1=S	12910442	BZIJRIVLCCDITG-UHFFFAOYSA-N	435.556	2.830	30	40	IFEB	
C=CCn1c(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1	14125657	CCWDJEPZEFRKQO-KRWDZBQOSA-N	438.619	2.782	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1	15952037	CHWCELVJJKLLGL-FWRKBDRZSA-N	434.514	2.745	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)[C@H](C)Oc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	105349330	QRDZHQQUWCPLNL-USHPRWDXSA-N	446.550	2.764	30	40	IFEB	
C[C@@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	9823412	LDXINCOEBJCHIE-IBGZPJMESA-N	427.258	2.726	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	15609586	RPOWAYVKQZBLDE-MRXNPFEDSA-N	445.516	2.781	30	40	IFEB	
O=S(=O)(N=C1NCN(Cc2ccccc2Cl)CN1)c1ccc(Br)cc1	30874740	CKQFEZIIDFFEQL-UHFFFAOYSA-N	443.754	2.757	30	40	IFEB	
N#Cc1c(COC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cn2ccccc12	32898782	RMWQKXCWMFFIKH-SFHVURJKSA-N	439.493	2.625	30	40	IFEB	
Cc1ccc(-c2ncc(C#N)c(=O)n2CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1	49006170	ASYLOIMUBZMJQH-UHFFFAOYSA-N	431.471	2.578	30	40	IFEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(Cl)cc3Cl)CC2)CC1	1889131802	JGTHVEFMYHOBIT-UHFFFAOYSA-N	425.360	2.541	30	40	IFEB	
C#CCOc1cccc(CN2CCC[C@@H](c3nn(CCNC(C)=O)c4ncccc34)C2)c1	12219518	AJWXTQGAABACBI-OAQYLSRUSA-N	431.540	2.959	30	40	IFEB	
C=CCN(C(=O)Cn1c(=O)c2cccnc2n(-c2ccccc2OC)c1=O)c1ccccc1	12371809	GMCDWCDNNFQVFS-UHFFFAOYSA-N	442.475	2.775	30	40	IFEB	
CCCCNS(=O)(=O)c1cccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1	12870030	PVUNQWXSHBLQAK-UHFFFAOYSA-N	430.530	2.513	30	40	IFEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1	14943865	PGTHVNOOVOQNSQ-YPENRWOSSA-N	425.437	2.787	30	40	IFEB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(C#N)cc1	15318735	MMVACPRWDSTJAE-UHFFFAOYSA-N	429.498	2.759	30	40	IFEB	
C[C@@H]1CCC[C@@H](N2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)[C@@H]1C	30874581	GCQSNAMFGIYCLD-XJKCOSOUSA-N	429.384	2.728	30	40	IFEB	
COc1ccccc1N1/C(=N\C(=O)Cc2cccc(C)c2)S[C@@H]2CS(=O)(=O)C[C@H]21	32504846	SRIUHTBYTXVSGZ-AEZKDZDTSA-N	430.551	2.848	30	40	IFEB	
N#Cc1ccc(NC(=S)NCCN2CCN(C(=S)Nc3ccc(C#N)cc3)CC2)cc1	33367330	DYGSOWKGTJBOEX-UHFFFAOYSA-N	449.609	2.731	30	40	IFEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	59522989	QPVJRRWEAFNLMR-YUUYUSRLSA-N	448.501	2.847	30	40	IFEB	
CCOC(=O)c1sc(N/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C#N)c1C	97944358	BRAVADHAPBAVPW-GDNBJRDFSA-N	438.465	2.992	30	40	IFEB	
COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3OC)c(=O)c2C#N)cc1OC	409196684	XYEGTNVGHHHZGN-NTMALXAHSA-N	433.420	2.999	30	40	IFEB	
O=C1CN(C(=O)COC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)c2ccccc2N1	3366483	ALXFOAZVKSSVKD-MDZDMXLPSA-N	447.369	2.886	30	40	IFEB	
CC1CCN(c2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)n2C[C@H]2CCCO2)CC1	11748806	OWXDGSDVVWKASR-DYESRHJHSA-N	432.594	2.594	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(s3)CCCC4)CC2)cc1	12893649	FUQWHEKSILJRSV-UHFFFAOYSA-N	430.555	2.933	30	40	IFEB	
N#Cc1ccc(C(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1	15707338	TUMHRNCRRYLARG-SFHVURJKSA-N	440.419	3.000	30	40	IFEB	biogenic,in-vitro
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3ccccc3C)c2)C1=O	19237440	FYSQIJXOGRIZGO-LADGPHEKSA-N	445.563	2.956	30	40	IFEB	
N=C(N/N=C/c1ccccc1Cl)S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	22611704	FFXAMWIZRMZYJO-GTQIFZCBSA-N	430.873	2.962	30	40	IFEB	
C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(CC(=O)OC)C(=S)N1C	409200910	KHPJNDPQJRQFPT-LCYFTJDESA-N	425.304	2.587	30	40	IFEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1	409304538	RVTPAPVTDZXAKW-UHFFFAOYSA-N	443.301	2.858	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(N3CCOCC3)cc2)nc1	8826351	ZNRSMOCUHPNOAE-HAVVHWLPSA-N	431.562	2.785	30	40	IFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccs1	9374217	KVQUHOAYHZDURR-LFVOPCPISA-N	428.510	2.893	30	40	IFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OC)cc2)cc1	9425111	MQAVCQDTIRFNQG-OAQYLSRUSA-N	441.480	2.681	30	40	IFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NN=C1C2CC3CC(C2)CC1C3	12566150	QWKNBWQRKYSEPB-UHFFFAOYSA-N	434.518	2.840	30	40	IFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(OC(C)C)c1	13729726	PIOZJQMMWIBFOC-NRFANRHFSA-N	440.544	2.964	30	40	IFEB	
C=CCN1CCN([C@H](c2cc(OC)ccc2OC)c2nnnn2Cc2ccccc2)CC1	22929224	NMFNPFDXDLEUIW-HSZRJFAPSA-N	434.544	2.632	30	40	IFEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2F)C[C@@H](C)O1	59522948	DOGGXGPSLFBNJJ-WKCCHSHQSA-N	436.465	2.978	30	40	IFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccco1	102512557	QNNQTSIRENJCQG-WENBPLFZSA-N	443.500	2.775	30	40	IFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O	102518499	HTYFEHCKEIHDCY-YDJIHCHBSA-N	425.437	2.996	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)c1C	102861862	QRXFQFMNOWQLFJ-WENBPLFZSA-N	443.500	2.693	30	40	IFEB	
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(CC#N)cc2)cc1Br	224882969	KEWVALBYOJTPLK-UHFFFAOYSA-N	439.287	2.804	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)[C@@H]1CCCO1	8995762	OVKZVYYHRRGHMQ-OFMQPQJISA-N	435.354	2.774	30	40	IFEB	
N#CC1(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)CCCCC1	9351197	NXLGNQXPIMZGIK-UHFFFAOYSA-N	429.542	2.901	30	40	IFEB	
C=CCn1/c(=N\C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2c(OC)ccc(OC)c21	9565825	JMBZGWNOPZAOMZ-QURGRASLSA-N	446.550	2.980	30	40	IFEB	
O=C(NCc1ccccc1Cl)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1	9860305	UKLDOBYWYSUMER-SJORKVTESA-N	435.958	2.760	30	40	IFEB	
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1	17908837	XYNCVQIYBMXCID-UHFFFAOYSA-N	439.415	2.604	30	40	IFEB	
CC[C@@H](CO)NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1	100156997	WWVRENHXOWUYON-HNNXBMFYSA-N	426.513	2.636	30	40	IFEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Sc3n[nH]c(C)n3)c([N+](=O)[O-])c2)cc1	409189382	FYUDQSLBBUHJCA-VCHYOVAHSA-N	432.487	2.793	30	40	IFEB	
CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/n2c(C)nnc2C)C1	4905867	BKEYKHNIMUFDMG-NEIHUHTASA-N	427.509	2.770	30	40	IFEB	
COc1cc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Cl)cc43)c2=O)cc(OC)c1OC	9353214	FDTUUBGTOQPUFK-LSFURLLWSA-N	428.832	2.733	30	40	IFEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl	9632010	DVFDJXZXZHNYFM-UHFFFAOYSA-N	447.900	2.792	30	40	IFEB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3sccc3C#N)cc2)CC1	9730490	PAUGLMXKDVPUHZ-UHFFFAOYSA-N	447.538	2.836	30	40	IFEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccncc1	13505790	ROLIHOPWVNPPMN-QFIPXVFZSA-N	439.516	2.911	30	40	IFEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	13555405	OGCXPNVUUKUQHM-BZHIBMDNSA-N	434.514	2.502	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(OC)c1	13736532	YCHFSZCHJWVPIT-HXUWFJFHSA-N	425.485	2.629	30	40	IFEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1	20219742	QSTWZVHIJRHFNG-NRFANRHFSA-N	438.480	2.606	30	40	IFEB	
Cc1ccc([C@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)N2CCOCC2)cc1	23106960	ZRHDCVJOIVCIRQ-FQEVSTJZSA-N	426.904	2.648	30	40	IFEB	
Nc1nonc1C(=O)NCC/N=C/c1cc(Cc2ccccc2)cc(Br)c1O	100334618	FNTXZPIFHIHNPC-SSDVNMTOSA-N	444.289	2.560	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c1C	102518419	KHVRBAZUTFQDEZ-QOJBNDRUSA-N	439.512	2.792	30	40	IFEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O	408802912	JCEXPPJFNZDSAH-CPNJWEJPSA-N	448.431	2.550	30	40	IFEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OCC)c2)C1=O	409209443	FMBNBTHNJGEDAQ-XNTDXEJSSA-N	438.396	2.829	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1nccs1	409339317	TZBUBQNSVZETGP-UHFFFAOYSA-N	428.543	2.890	30	40	IFEB	
C[C@H](Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)C(=O)O	409359480	ORNVPKOEXZQQAH-JTQLQIEISA-N	432.230	2.599	30	40	IFEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1	9295444	AZBVJZITZMDEMI-MNJKBJKMSA-N	446.528	2.973	30	40	IFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)[C@@H]1CCCO1	15894410	FRNHSCMVRMEJEB-DLPRYXMGSA-N	435.354	2.774	30	40	IFEB	
O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1	20218887	GDHSOYNKOGIRNA-IRUYWQDXSA-N	426.444	2.729	30	40	IFEB	
COC(=O)c1ccc(/N=C2/S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1	100570196	ADOGPUFGFUQERC-RWUVGJFLSA-N	425.510	2.784	30	40	IFEB	
O=C(COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1F	409401193	ANPVWJUUUZOVTO-YKTUVVHCSA-N	433.439	2.984	30	40	IFEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	9451131	OGCXPNVUUKUQHM-XCJAOTHZSA-N	434.514	2.502	30	40	IFEB	
CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	14245012	UEZYFDIJKSLZQP-UHFFFAOYSA-N	426.498	2.556	30	40	IFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2c(C)nn(C)c2C)C(F)(F)F)cc1	84011940	LDNJOWCNPFHWHC-MRXNPFEDSA-N	430.452	2.535	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	100891949	FOARISQLKNSGLW-ZNWLFMFGSA-N	447.494	2.519	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311054	FVYWXXREUUDIST-OBOSGVOCSA-N	437.852	2.874	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1	102543029	BBYZTMUNTLJABO-YDJIHCHBSA-N	439.468	2.895	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1	102874308	RHPAHDDDQSFVBI-LFVOPCPISA-N	428.510	2.511	30	40	IFEB	
O=C(CC1CCCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	103730971	SOZYLQCHDMVXCX-VGHMCYQWSA-N	436.555	2.987	30	40	IFEB	
COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(OC)c1	13059785	DFFBAJOEOXOWIL-PKNBQFBNSA-N	429.498	2.826	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(OC)cc1)S(C)(=O)=O	220646624	SWXGJXOVYLFXQH-HXUWFJFHSA-N	445.541	2.794	30	40	IFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC#N	409407484	UFUYCXCGYLGLFS-MGBSGCIJSA-N	444.285	2.891	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1	6446128	FSTNCBWXSVZBTQ-INIZCTEOSA-N	447.241	2.928	30	40	IFEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)N1	71283719	JNUVOMPLBXZGSJ-SWKNLOBNSA-N	433.390	2.521	30	40	IFEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)C31CC1	101025178	NTXWQPVPXPLLPV-RYFJDUNISA-N	432.230	2.594	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	101316354	AVWUQCUEXPVDKZ-JLBUNGTFSA-N	431.460	2.628	30	40	IFEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1OC	409222834	XTTOCPXLJIBZQB-UKTHLTGXSA-N	440.237	2.615	30	40	IFEB	
CCOC(=O)COc1c(Br)cc(/C=N/N2C(=O)CSC2=S)cc1OC	409338075	CNDGRVXNACVTOI-UBKPWBPPSA-N	447.332	2.594	30	40	IFEB	
COc1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cn1	409379726	YRCMGWVOHQETAR-NHDPSOOVSA-N	434.290	2.841	30	40	IFEB	
COc1cccc(CN2/C(=N/C(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	8994441	QRPOVOUVLGGIJP-CMQBPOAVSA-N	436.580	2.596	30	40	IFEB	
COCCn1/c(=N/C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222371	NVNMUQWTRMWGFA-JJTQXDRKSA-N	439.475	2.616	30	40	IFEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cc([N+](=O)[O-])ccc1Cl	11692258	XSQJFSNARDFHRB-MHGOYDKTSA-N	437.843	2.859	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2=Cc3cc(Cl)ccc3OC2)CC1	12899656	CYYNKEZPHQLQLD-UHFFFAOYSA-N	443.912	2.521	30	40	IFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(F)c1	20228207	VMXLGDKPULMNMP-FQEVSTJZSA-N	426.444	2.737	30	40	IFEB	
N#CCSc1ccccc1/N=C(\O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	32638751	CGIDLHVDACNQOS-HUUCEWRRSA-N	427.482	2.775	30	40	IFEB	
C[C@@H](Oc1ccccc1C#N)C(=O)NCCN(C(=O)[C@@H](C)Oc1ccccc1C#N)C1CC1	58185588	MZZOUBVYQRQEAP-QZTJIDSGSA-N	446.507	2.772	30	40	IFEB	
COc1ccccc1C(=O)Oc1ccccc1/C=N/NC1=NS(=O)(=O)c2ccccc21	59464265	DRRMOZRDODUACJ-OEAKJJBVSA-N	435.461	2.987	30	40	IFEB	
COc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318459	LMKWQTYCBJLRIX-SFEJASTKSA-N	444.578	2.925	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)c(OC)c1	102736403	DBWMZUYEBFRYEK-YDJIHCHBSA-N	428.460	2.826	30	40	IFEB	
CCOC(=O)Cn1ncc([C@@H](C#N)c2nc3ccccc3s2)c(Br)c1=O	3210957	MMBUBPJRBYTZNR-SNVBAGLBSA-N	433.287	2.834	30	40	IFEB	
N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1	3290575	PKPZYHSJKDBMMZ-UHFFFAOYSA-N	427.482	2.528	30	40	IFEB	
C=CCN1C(=O)[C@]2(c3ccccc31)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12	12363547	YDQQYFHSOXIFBE-BILGYAHESA-N	427.504	2.694	30	40	IFEB	
Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C#N)c(C)c1C	23078195	BHJGGLFYOCXYHM-UHFFFAOYSA-N	444.582	2.504	30	40	IFEB	
N#Cc1ccc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N/C[C@@H]2CCCO2)cc1	105758602	SSWRSMDSFVZTQB-XEERYSGISA-N	447.520	2.855	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222602310	LDWJGWJZCJQKSB-UHFFFAOYSA-N	445.541	2.796	30	40	IFEB	
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCC(=O)O	408930378	WFDZHKFUPOVIGH-VNTGNJGSSA-N	429.292	2.843	30	40	IFEB	
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409352372	VMNGCBBWTABTIS-NSHDSACASA-N	446.257	2.687	30	40	IFEB	
CNC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(OC)cc2)S1	13116372	VGGLMVTVDWQNFY-NKWDDMGQSA-N	427.482	2.692	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1OC	19638195	FWSHVILWFZJKJE-UOXRKKOCSA-N	443.496	2.880	30	40	IFEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315392	NWFKIRPBGAVVHL-RRQHQGNBSA-N	448.541	2.544	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1	102591745	VGRCMWDUSCYTCW-SFEJASTKSA-N	444.578	2.577	30	40	IFEB	
Cc1ccc(S(=O)(=O)/N=C(\O)N(CCCN2CCOCC2)Cc2ccccc2)cc1	16749708	SGIPKNZGDKHGPA-UHFFFAOYSA-N	431.558	2.822	30	40	IFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCCN1CCO[C@@H](c2ccccc2)C1	17178500	OFIWJTTWRQCTLF-HXUWFJFHSA-N	426.904	2.730	30	40	IFEB	
C=CCN1CCN([C@@H](c2ccc(OC)cc2OC)c2nnnn2Cc2ccccc2)CC1	22929188	TYFNVXSUYSDXOH-QHCPKHFHSA-N	434.544	2.632	30	40	IFEB	
CCN(C[C@H](C)C#N)C(=O)CN1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1	95454670	GHTMAPMTXJSKCO-APWZRJJASA-N	432.366	2.640	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)cc1	102872656	OJGSLBJCDNYCAQ-PGVNHDJNSA-N	448.523	2.943	30	40	IFEB	
CC(C)c1ncc(Cl)c(C(=O)NCC#CCNC(=O)c2nc(C(C)C)ncc2Cl)n1	680339808	NZYSOXJMNXQZNS-UHFFFAOYSA-N	449.342	2.983	30	40	IFEB	
COc1ccc(S(=O)(=O)/N=C2/N=C(O)/C(=C3/C(=O)N(C)c4ccccc43)S2)cc1	978505	XKUFJLBSSJCZCH-NXVVXOECSA-N	429.479	2.831	30	40	IFEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1	9660465	RIJOAQUNZHKWSS-LRTDBIEQSA-N	449.467	2.820	30	40	IFEB	
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(N(C)C)cc1)C1=C(C[C@H](C)CC1=O)N2	22608627	ZLPRUJZZNDCNCS-HXPMCKFVSA-N	427.530	2.877	30	40	IFEB	
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	222546869	MQXYQOYAKCYUFP-KRWDZBQOSA-N	446.485	2.853	30	40	IFEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OC)c1O	409216436	LCRBVJYTBZHWGI-LICLKQGHSA-N	425.416	2.800	30	40	IFEB	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@@H](C)COC)C1	4327742	VRNMYRSDOYQESS-GVDBMIGSSA-N	440.500	2.595	30	40	IFEB	
O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	9510448	SOZYLQCHDMVXCX-DJCGZYENSA-N	436.555	2.987	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)c1C	20219365	WDURLBMDKTXOBJ-HXUWFJFHSA-N	439.512	2.866	30	40	IFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)O	408853958	UHBLKGODDVDYQK-GZTJUZNOSA-N	436.420	2.554	30	40	IFEB	
COc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccccc3OCC#N)C2=O)cc1	409213578	ULYBGEAFYVHRRN-UNOMPAQXSA-N	437.477	2.950	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9448766	YMKSPBJHXBDBJS-ZPTLURPKSA-N	430.551	2.535	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)c1	9460795	YFAZCKZYRQFIQT-NHFXJNLRSA-N	440.496	2.696	30	40	IFEB	
Cc1ccc(N(CCC#N)C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1	9670429	FKGQAUBFOWAXTF-UHFFFAOYSA-N	428.510	2.957	30	40	IFEB	
Cc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2c1	12995706	YSCZYJSIRWAEEN-UHFFFAOYSA-N	434.521	2.870	30	40	IFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CCN(C)C)cc1	13729070	FIZPWLNBMHOGJF-NRFANRHFSA-N	440.496	2.852	30	40	IFEB	
CON(C)S(=O)(=O)c1cccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1	40040463	RYGUZJWOBXXXFU-UHFFFAOYSA-N	426.416	2.669	30	40	IFEB	
N#Cc1c(CCCNC(=O)Cn2ccc(=O)c3ccccc32)nn(-c2ccc(F)cc2)c1N	48312563	ZXPNJFOEGQTHIV-UHFFFAOYSA-N	444.470	2.529	30	40	IFEB	
COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)COc1ccc(CC#N)cc1	59010154	WJYWBBHFSSAHOL-FQEVSTJZSA-N	438.480	2.838	30	40	IFEB	
CSc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc1	3305167	UUNHQIDHBVQGGD-XITLWQRKSA-N	447.585	2.746	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1	6445408	IMGSBJHQMLFMTC-MRXNPFEDSA-N	447.241	2.928	30	40	IFEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)cc(OC)c1OC	9410802	MAIXGRXBRMYNCH-SFHVURJKSA-N	447.871	2.936	30	40	IFEB	
COc1cc(C#N)ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	12541751	DWRRDNQYFMPEGT-UHFFFAOYSA-N	444.494	2.842	30	40	IFEB	
Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	20149627	QRKJIQPYWYMEOE-IBGZPJMESA-N	441.553	2.979	30	40	IFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccc(OC)c2)N(CC)CC)c1	23074938	DPEPNZWQVAXNSH-QFIPXVFZSA-N	445.585	2.972	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)cc1	101311992	YFADRBXGIOOYPF-QZDOXPCSSA-N	430.551	2.848	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCO2	8845123	JITBZRJZSQUJCF-FQEVSTJZSA-N	432.436	2.675	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1)[C@@H]1CCCO1	8997164	XEVILXMDARFIPW-NNYKHSJKSA-N	435.354	2.774	30	40	IFEB	
CN(C)c1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9580934	BNUGARDWMKBROQ-NPWLIUPYSA-N	447.557	2.736	30	40	IFEB	
COC(=O)c1sc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C#N)c1C	17096825	IXSZGFXOJCTBIK-UHFFFAOYSA-N	430.442	2.712	30	40	IFEB	
Cc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)c4ccccc4)CC3)C(=O)C2)cc1	100424469	MRQTZHIFCVIDQU-UHFFFAOYSA-N	445.563	2.942	30	40	IFEB	
N#Cc1ccccc1N1C(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O	409288042	CCHVDFAWBCRJNE-NHCUHLMSSA-N	440.411	2.883	30	40	IFEB	
C=CCN1C(=O)NC(=O)/C(=C2\C[C@H](c3ccc(OC)c(OC)c3)N(c3ccccc3)N2)C1=O	9488242	LMWVMYFKPSBHDE-QUWSGOTNSA-N	448.479	2.678	30	40	IFEB	
CCCn1c(=O)[nH]c(=O)c2cc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)cnc21	40051068	RTUUBLKDJQZWJH-UHFFFAOYSA-N	425.448	2.542	30	40	IFEB	
COc1ccc(/C=C2\Oc3c(cc(CN[C@H]4CCS(=O)(=O)C4)c(O)c3C)C2=O)cc1	57312230	SFDGWHJEXAKQJT-SCPBCGJWSA-N	429.494	2.602	30	40	IFEB	
CN(C)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101300074	BNUGARDWMKBROQ-FZVFMAQTSA-N	447.557	2.736	30	40	IFEB	
COc1ccc(CN2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9448715	XHLAPHOKSAZYHF-NPWLIUPYSA-N	448.541	2.674	30	40	IFEB	
C[C@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12870677	XWMYRDORFMJNLB-GOSISDBHSA-N	426.542	2.595	30	40	IFEB	
CCOc1ccc(S(=O)(=O)Nc2ccccc2-n2ncc(C#N)c2N)cc1OCC	24578385	ITBDIMZOMSAWSJ-UHFFFAOYSA-N	427.486	2.924	30	40	IFEB	
COc1ccc(CCNC(=S)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	34889492	MLLFMKMGJBJGDD-UHFFFAOYSA-N	432.571	2.695	30	40	IFEB	
COc1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9579689	LNAFOSRCYQULOM-DBWZVEGISA-N	430.551	2.929	30	40	IFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1	20229061	MXEOSYVAXUNPEH-FQEVSTJZSA-N	428.460	2.983	30	40	IFEB	
C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)Nc2ccccc21	59489840	PRPOIHCQPSUPBM-UHFFFAOYSA-N	441.469	2.726	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	102883038	JJSFATASBRUFCQ-WOOAAIBNSA-N	426.425	2.980	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c1C	6812744	GAZLKTMKSPVKQW-IBGZPJMESA-N	425.485	2.558	30	40	IFEB	
N#CCSc1ccccc1NC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1	13129058	WDPGENVTJHHOSJ-UHFFFAOYSA-N	442.453	2.512	30	40	IFEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)[C@H]1COc2ccccc2O1	13147070	LGTMQXORORCNNT-LJQANCHMSA-N	429.498	2.716	30	40	IFEB	
COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O	18268150	KXCWKQLZZOTILR-OAQYLSRUSA-N	427.453	2.945	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1OC	19638107	AOGIKVKQUUQERL-WILYLXEWSA-N	443.496	2.880	30	40	IFEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1	32760435	GPSMIIVYKKIANB-UHFFFAOYSA-N	427.936	2.984	30	40	IFEB	
CCc1ccc(C(=O)OCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1	32933381	AMZUHCJHCXPBMN-UHFFFAOYSA-N	434.452	2.874	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)n(Cc2ccco2)c1C	35388276	LOBOLFDEHOFHOF-UHFFFAOYSA-N	435.484	2.607	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	100891945	FOARISQLKNSGLW-YTLYVFJMSA-N	447.494	2.519	30	40	IFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)c(C)n1	102743348	WTGMTJDHBUNOGP-NHFXJNLRSA-N	435.459	2.941	30	40	IFEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OC(C)=O	409401069	ADLQWTWXQTXWLU-KUDNYVPYSA-N	433.258	2.524	30	40	IFEB	
C=CCNC(=O)CN1CCN(CC(=O)c2cc(C)n(CCc3cccs3)c2C)CC1	22013882	TYTYYPXUEJGGDP-UHFFFAOYSA-N	428.602	2.512	30	40	IFEB	
COc1ccc(N2CC(=O)c3c2nc(N)c2c(N)nc(N4CCCCC4)c(C#N)c32)cc1	34886159	XGGOTYRHWKLSPD-UHFFFAOYSA-N	429.484	2.999	30	40	IFEB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C#N)c(Cl)c1	59823833	LNSMMNFRJMJETJ-UHFFFAOYSA-N	435.889	2.632	30	40	IFEB	
Cc1cccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	9127844	QMPRSJXCGHAMIG-UHFFFAOYSA-N	429.567	2.633	30	40	IFEB	
COc1ccc(-c2csc(C3=C(N)N(CC(C)(C)CN(C)C)CC3=O)n2)cc1OC	13014458	KXZLQFFBXRPSGK-UHFFFAOYSA-N	430.574	2.927	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	13555452	QFKZLOCDASUUKS-KJODZNIWSA-N	444.534	2.650	30	40	IFEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1	9295443	AZBVJZITZMDEMI-BARSGRSVSA-N	446.528	2.973	30	40	IFEB	
O=[N+]([O-])c1cc(/C=N/c2ccc(S(=O)(=O)N[C@@H]3NC=CS3)cc2)c2c(c1)COCO2	12428969	XGTBYQCKNVLXEM-VTTDFXIBSA-N	448.482	2.581	30	40	IFEB	
COc1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc1OC	28632029	UHRSMFMDTHOOAX-DJKKODMXSA-N	431.478	2.957	30	40	IFEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)s1	224971795	UFDVGQIWZIFRQF-LBPRGKRZSA-N	442.588	2.926	30	40	IFEB	
N#Cc1cc2c(nc1N1CCC[C@H](COc3ncc(Br)cn3)C1)CCOC2	1776000868	NTMCEAJFJWPBQG-ZDUSSCGKSA-N	430.306	2.874	30	40	IFEB	
C=CCNC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12	2376388	FYZWDVNJIQTUJY-LGJNPRDNSA-N	428.452	2.751	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccccc2)n(C[C@@H]2CCCO2)c1C	13121402	APDMYDZABOBNPI-KRWDZBQOSA-N	437.529	2.862	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1F	13693089	PRSFIDYOVKGMQR-FQEVSTJZSA-N	428.460	2.983	30	40	IFEB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(=O)O)c1	14244237	HFOHPJIMUURZDP-OAQYLSRUSA-N	446.463	2.660	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)c1	32508224	UISZMLCDGRMCAW-AQJJMAKXSA-N	444.534	2.568	30	40	IFEB	
C[C@]12CCC[C@@]3(C)O[C@@]13C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(C(=O)c2ccco2)CC1	49662143	OHCYJPQXQTWFHA-JQZOTJDQSA-N	428.529	2.707	30	40	IFEB	biogenic
CCC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3ncccc3C#N)CC2)c(C)c1	70922593	NBCSKTKPOPUXRA-UHFFFAOYSA-N	441.557	2.805	30	40	IFEB	
COc1ccccc1/C=N/n1c(N)c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc21	2254079	RKRKIHJHYRIWGP-BYEGDDEQSA-N	444.495	2.966	30	40	IFEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1	9404327	PJEQSLROBJEGJT-UHFFFAOYSA-N	439.493	2.527	30	40	IFEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	9580791	FVYWXXREUUDIST-KEBPIHCLSA-N	437.852	2.874	30	40	IFEB	
C#CCN1C(=O)S/C(=C\c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O	13939720	GZTBFFDLNAOOLN-AUWJEWJLSA-N	440.271	2.679	30	40	IFEB	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)O)cc(OC)c1OC	35170743	LBGMDFSGRRMHKF-LJQANCHMSA-N	441.436	2.765	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)cc1	101312343	UEAWDADDXZQHGK-QSDHIIRHSA-N	430.551	2.848	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1	102488278	YTSRJTWZZUHVPC-YDJIHCHBSA-N	427.453	2.868	30	40	IFEB	
C=CCN1C(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccc(C)cc2)C(=O)NC1=S	9259048	AJZQOVOPOMKXKZ-AQTBWJFISA-N	435.505	2.825	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9580049	FVJZCXGDZDTMSB-ZSBAHVMLSA-N	428.535	2.733	30	40	IFEB	
C/C(=N\OCC(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2c(c1)OCO2	9959853	GZHHOTQPHDRVLV-CIAFOILYSA-N	430.369	2.674	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C[C@H]2CCCO2)n(C2CCCC2)c1C	12483284	DMPJLIUTLZVQKM-MRXNPFEDSA-N	429.550	2.988	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c(OC)c1	13692759	PDQRAPUNCHVUPF-OAQYLSRUSA-N	448.479	2.964	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(O)cc2)cc1	16741472	NOGKARNVCIWNKL-OAQYLSRUSA-N	439.464	2.544	30	40	IFEB	
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(N(C)C)cc1)C1=C(C[C@@H](C)CC1=O)N2	22608635	ZLPRUJZZNDCNCS-CWTRNNRKSA-N	427.530	2.877	30	40	IFEB	
COc1ccc(-c2nc(SCC(=O)NCCc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1	30587719	VFGJRMMBRNBXKE-UHFFFAOYSA-N	438.484	2.907	30	40	IFEB	
O=C1COC(O)=C1[C@@H](C1=C(O)COC1=O)c1ccccc1N1CCN(c2ccccc2)CC1	101370497	AKXPIVPSZFSKDJ-OAQYLSRUSA-N	448.475	2.835	30	40	IFEB	
CC(=O)Oc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1	113563998	GBBAMAJQZJDIRS-QGZVFWFLSA-N	447.476	2.634	30	40	IFEB	
C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)c1	216863613	QAVKGPALLLTXMD-UHFFFAOYSA-N	429.542	2.748	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1	4454150	WQTXBCXWLFPVDC-DCPHZVHLSA-N	427.497	2.798	30	40	IFEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	9510455	UZQYWUMCLOYHFA-NCUQJHPUSA-N	432.542	2.708	30	40	IFEB	
CCN1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(C)cc2)CC1	19949536	FKYZCHBCEJLYPW-GFMRDNFCSA-N	439.537	2.885	30	40	IFEB	
O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1	26967469	IQJMTTKXBLXCPF-FCQRQVBFSA-N	431.461	2.951	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OC)cc2)cc1	102892701	GHZFEMQCTDPCBU-JBCNATCCSA-N	441.480	2.525	30	40	IFEB	
COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2)nn1	6115907	MZVOWBGRMOTNOU-YBFXNURJSA-N	429.414	2.650	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	32507254	NSXUCMBHVCQSDA-NJOYMBDGSA-N	430.551	2.848	30	40	IFEB	
CC(=O)c1ccc(Cl)c(S(=O)(=O)/N=C(\O)CCc2c(C)nc3ncnn3c2C)c1	84019421	JEGNXMRQOYBRNJ-UHFFFAOYSA-N	435.893	2.875	30	40	IFEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)[C@H]3[C@@H]3O[C@@]132	100744551	GGXUQTMSZWUDNK-YOOJZEFASA-N	438.568	2.793	30	40	IFEB	biogenic
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OC)c(OC)c1	409125516	FWNORUAJFJYPQI-CQSZACIVSA-N	438.274	2.931	30	40	IFEB	
N#CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409360465	QFVZVAPTXRUVMM-UHFFFAOYSA-N	444.201	2.557	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1	8767444	QAXHDOZQAHCEJR-JOCHJYFZSA-N	449.507	2.557	30	40	IFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCCCn1ccnc1	12421165	NTSOONDVHQDMKL-UHFFFAOYSA-N	426.502	2.696	30	40	IFEB	
N#Cc1cccnc1NCCNc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]	32932644	AUZHWLJWVQCRBL-UHFFFAOYSA-N	444.517	2.950	30	40	IFEB	
COC(=O)C[C@H](NC(=O)C(=O)Nc1cccc(C#N)c1)c1cccc(Br)c1	95373462	ALCLTZPYVYCZQO-INIZCTEOSA-N	430.258	2.680	30	40	IFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1	102727415	MJEZRTVICQSSGL-YDJIHCHBSA-N	426.444	2.580	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2CCN(C)C)cc1	102741663	MUMQGWGREJWBTH-MRJHHRETSA-N	440.496	2.696	30	40	IFEB	
COc1ccc([C@@H]2CC(=NO)C[C@@H](c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1	8893038	CZSBFAKQNQVHNY-OALUTQOASA-N	437.452	2.548	30	40	IFEB	
Cc1oc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1	40266383	CVTAWGYTRDSECQ-UHFFFAOYSA-N	428.470	2.748	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c1C	102518410	KHVRBAZUTFQDEZ-ASBZNUFUSA-N	439.512	2.792	30	40	IFEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@@]21C	257350168	VGWHXLPBXXDYHH-VQDKFRJASA-N	448.556	2.955	30	40	IFEB	
CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N(CCC#N)Cc1ccco1	22133885	USGNNYDIFFRUMU-UHFFFAOYSA-N	444.561	2.828	30	40	IFEB	
C=C(C)CN1CCN(CC(=O)N2C[C@@H](c3csnn3)[C@H](c3ccc(F)cc3)C2)CC1	22915842	UTEUWQXRIZXKAO-VQTJNVASSA-N	429.565	2.581	30	40	IFEB	
COC(CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@]12C(=O)Nc1ccccc12)OC	66091551	GEXPCDHRHZTVFP-QFIPXVFZSA-N	442.855	2.644	30	40	IFEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	101309516	AXCCGBUXBXBQJQ-FBILQTODSA-N	438.477	2.645	30	40	IFEB	
O=[N+]([O-])c1ccc(CN/C(=N/C(=S)N2CCOCC2)c2ccc([N+](=O)[O-])cc2)cc1	1805542	KQLQWPCRNBNBHI-UHFFFAOYSA-N	429.458	2.657	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)c1C	9177774	DBMSADYVAVZKDM-LJQANCHMSA-N	443.475	2.697	30	40	IFEB	
C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccccc1C(F)(F)F	14162129	XNWYSRUTRWZDNC-UHFFFAOYSA-N	441.431	2.620	30	40	IFEB	
C/C(=N\CCN1CCNCC1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O	101156844	HORZVTGFKGZALT-WYMPLXKRSA-N	438.479	2.921	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	101309628	OASJGAIEBFYNFZ-ALTZSZNISA-N	434.583	2.523	30	40	IFEB	
CCN1CCN(Cc2ccc(-c3cc4c([nH]3)=N[CH]NC=4N=C(C)c3ccccc3)cc2)CC1	1560410185	GRWQHTVEUPZLJD-UHFFFAOYSA-N	439.587	2.736	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	13554984	PYRYQNICPQAOSV-VKZZBLMDSA-N	434.514	2.895	30	40	IFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1	20219599	GJNMJOVFZGZPJR-HXUWFJFHSA-N	425.485	2.629	30	40	IFEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CCNC(=O)c2ccccc2)nc1C	30672428	BWLOARWXFVYJGG-UHFFFAOYSA-N	428.543	2.943	30	40	IFEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101305035	MIIRLCWGZCGXFZ-JDGZLABWSA-N	432.523	2.727	30	40	IFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)nn(C)c2C)C(=O)C(=O)N1CCCn1ccnc1	102740352	RXRROVJSNDNJMC-MRJHHRETSA-N	449.511	2.754	30	40	IFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccncc2)/C1=C(\O)c1cc2ccccc2o1	102883507	JHJLVAAHOQHTKN-MRJHHRETSA-N	433.464	2.582	30	40	IFEB	
O=C1C=C(c2c(O)c3ccccc3oc2=O)C(=O)C=C1c1c(O)c2ccccc2oc1=O	104161887	JLKVTNAEKGTFEI-UHFFFAOYSA-N	428.352	2.929	30	40	IFEB	
CCOc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409408660	RMEJTLNZSXIDSO-LWWSYDQCSA-N	434.246	2.897	30	40	IFEB	
N#Cc1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)sc2c1CCCC2	13108970	KFLLAOIKTVIIGH-UHFFFAOYSA-N	439.415	2.861	30	40	IFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccccc1	102753080	CSDMFHBEJXCALL-YDJIHCHBSA-N	435.480	2.505	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(OC)cc1)S(C)(=O)=O	220646705	SWXGJXOVYLFXQH-FQEVSTJZSA-N	445.541	2.794	30	40	IFEB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O	3593309	VJYKLOHNKJRMDK-LJQANCHMSA-N	427.258	2.726	30	40	IFEB	
O=C(O)COc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	8694761	QNASDXIOUMXXNH-HZHRSRAPSA-N	439.520	2.762	30	40	IFEB	
Cc1cc(C)n2c(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)nnc2n1	9516391	GUIXRQBDOLCMGX-INIZCTEOSA-N	439.545	2.941	30	40	IFEB	
CCOc1ccc(/C=N/OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC	9633784	CRSAHYGJHBEJLL-LPYMAVHISA-N	449.529	2.642	30	40	IFEB	
CCOC(=O)C1=C(COc2ccc(C#N)cc2OC)NC(=O)N[C@@H]1c1ccc(OC)cc1	14249394	RQORYPBJMXNNLY-OAQYLSRUSA-N	437.452	2.826	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1	102890665	JFPJXEZZTYHSDB-YDJIHCHBSA-N	425.437	2.535	30	40	IFEB	
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)c1	2635575	JIDXTFDAOGTBRO-UHFFFAOYSA-N	449.916	2.679	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	9486902	QUWNIVBAZVSUEP-QFKKMDGZSA-N	434.514	2.678	30	40	IFEB	
COc1cccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9579582	PWUHOAARLAHRDH-XCJAOTHZSA-N	434.514	2.678	30	40	IFEB	
C=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2Cc2cccs2)CC1	22929810	WZQFEAXSZAPXGB-NRFANRHFSA-N	440.573	2.693	30	40	IFEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	101309517	AXCCGBUXBXBQJQ-XWGOGYMWSA-N	438.477	2.645	30	40	IFEB	
CCc1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)cc1	102869595	LCAJIXDJAVIILP-YDJIHCHBSA-N	440.452	2.588	30	40	IFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1	224723215	XRHZBDOOPIQYEA-UHFFFAOYSA-N	425.510	2.702	30	40	IFEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2	3361438	BIIIOXSNPAHWES-UHFFFAOYSA-N	425.466	2.843	30	40	IFEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	8974171	AXCCGBUXBXBQJQ-HEBPFEOISA-N	438.477	2.645	30	40	IFEB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2ccccc2)c(=O)n1-c1ccccc1	13132806	BHRHAYFITUXFQJ-YNPHQDGUSA-N	439.544	2.768	30	40	IFEB	
C=CCN1C(=O)c2ccc(C(=O)N[C@@H](c3cccc(OC)c3)c3nccn3C)cc2C1=O	24019473	ARMJANFPAFOXOI-FQEVSTJZSA-N	430.464	2.730	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	9449965	FYDFVCWDOMJPGH-BZWDDSEISA-N	434.514	2.678	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1	13556710	QYYMOZFWJLTLDC-QSDHIIRHSA-N	430.551	2.535	30	40	IFEB	
CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)OC1=CC(=O)C(C(C)=O)=C(O)[C@@]12C	17120201	GTSJQHYVHHHWAN-QFIPXVFZSA-N	428.393	2.566	30	40	IFEB	
CCn1nnc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)ccc21	25161771	PFKAMUUNLKRULG-UHFFFAOYSA-N	432.463	2.592	30	40	IFEB	
C#CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1CC=C	59139931	XLSHZKPAXCTFGB-UHFFFAOYSA-N	433.327	2.788	30	40	IFEB	
O=S(=O)(NCC#CCN1CCc2ccccc2C1)c1ccc(Br)s1	77197681	SSWUQPJXPSTPBZ-UHFFFAOYSA-N	425.373	2.851	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1	101305962	AEOHWAMJNNNITR-SCQYRGFBSA-N	434.514	2.678	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	9446692	SKTLJGHNULCFRC-IBSNTXEOSA-N	446.550	2.548	30	40	IFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	33834391	HINJDGKTYIISTG-OACQNMCBSA-N	443.496	2.967	30	40	IFEB	
Cc1cccc(C)c1-n1c(=O)/c(=C/c2c(Cl)cccc2Cl)s/c1=C(\C#N)C(N)=O	34794992	BKTZHNBTHBAROR-HTNKTDKBSA-N	444.343	2.811	30	40	IFEB	
COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN([C@@H]3CCS(=O)(=O)C3)C4)C2=O)cc1	36596950	OVDFVJHXBIYFMX-BSNPHMGVSA-N	441.505	2.959	30	40	IFEB	
C=CCOc1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1	408615642	BSAZNHCYIDULFA-UHFFFAOYSA-N	435.458	2.573	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(O)/C=C/c3ccco3)C(=O)C(=O)N2CCN(C)C)c1OC	20218969	VQVYBSXLXLIVAH-RAHUZWEBSA-N	426.469	2.836	30	40	IFEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1	35898406	ZXAAUXRFUHPKIQ-MJWYBRSISA-N	443.496	2.585	30	40	IFEB	
CCOC(=O)c1ccc(C#N)c(S[C@H](C)C(=O)NCc2ccc(OC)c(OC)c2)n1	40040127	OUAJTQISFZNIOI-CYBMUJFWSA-N	429.498	2.944	30	40	IFEB	
COC(=O)[C@H](/C(=N\N)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc(Cl)cc2nc1O	104297328	LNYJQMPOOARILC-KDDXFAOSSA-N	441.875	2.816	30	40	IFEB	
CCC[C@H]1O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	253527956	VOVIALXJUBGFJZ-PJMDACOMSA-N	430.541	2.717	30	40	IFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCC(=O)OC)S1	409084766	XNNASQDLLJULCW-PTNGSMBKSA-N	433.482	2.586	30	40	IFEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)ONC(=O)c2ccc(OC(F)F)cc2)cc1	3202024	DXRKMVMIJWRPNV-UHFFFAOYSA-N	442.440	2.820	30	40	IFEB	
C=CCn1c(C)cc(C(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)c1C	9632639	XWTJVCREXCYEHB-UHFFFAOYSA-N	445.523	2.915	30	40	IFEB	
C=CCN1CCN(C(=O)CN2N=C(C(C)(C)C)Cn3c(cc4sccc43)C2=O)CC1	19082236	WRXUROVNLMEUJM-UHFFFAOYSA-N	427.574	2.891	30	40	IFEB	
CC[C@H](C)NC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1	20648179	RHVKKRJJOVNQQX-KRWDZBQOSA-N	431.540	2.672	30	40	IFEB	
C=CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)ccc1OC	31809287	KQTQFZWKIRRJJU-AWEZNQCLSA-N	431.456	2.895	30	40	IFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102735456	BGFQGEMVBXJTLQ-YDJIHCHBSA-N	440.496	2.696	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)[C@H](C)Oc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9446550	JOUVMXMFQXLNKZ-KMISUXRSSA-N	446.550	2.764	30	40	IFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)c1	13470771	MNNRMFKSYBFXDR-NRFANRHFSA-N	440.496	2.897	30	40	IFEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1O	100228053	JURNQTMTOUVBQE-ASRGOMTDSA-N	431.286	2.940	30	40	IFEB	
CCOCCCn1/c(=N\C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3ccccc3nc21	101095651	SIBSHSVVSWMFTK-SLMZUGIISA-N	441.491	2.997	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313675	QCDVEZLSLHNPQJ-FGRRUMEVSA-N	446.550	2.548	30	40	IFEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(OC(C)C)c1	102744048	IRACTMRYKLLXLV-YDJIHCHBSA-N	426.517	2.797	30	40	IFEB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C#N)cc3)cc2)nc(C)n1	3313171	STRORQUYCBXNQO-UHFFFAOYSA-N	437.481	2.783	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC(C)=O)cc1	3631496	KKZINGQNQKZVKV-OACQNMCBSA-N	441.480	2.788	30	40	IFEB	
N#Cc1nc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)oc1N1CCOCC1	27022990	UTPRSNQUSDJARZ-FOWTUZBSSA-N	426.523	2.827	30	40	IFEB	
C=C(C)COc1ccc([C@@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)cc1OC	96115615	MSGNUQWKOGJOQY-GOSISDBHSA-N	443.496	2.998	30	40	IFEB	biogenic
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1	101314790	MHZPBXWDHRMOJO-DGJSXLQFSA-N	448.541	2.987	30	40	IFEB	
C=CCN(Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccc(OC)cc1	224484247	WUARVPJRZQISQB-NRFANRHFSA-N	444.553	2.981	30	40	IFEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@H](CC(C)C)C(=O)OC)nc21	3669587	BSIPRKCTCKFJRU-OAHLLOKOSA-N	427.530	2.962	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1	8996508	FBAWBFANRQWSDW-WOOAAIBNSA-N	425.441	2.587	30	40	IFEB	
Cc1ccc(NC(=O)CN2CCN(CC(=O)N(CCC#N)c3ccccc3F)CC2)cc1	19536719	RYBRGMOKVCFODP-UHFFFAOYSA-N	437.519	2.637	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1	102876006	ZKQNGPGKSCMTBH-NHFXJNLRSA-N	440.496	2.696	30	40	IFEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409243854	VHURBTKQZOXVAV-QGOAFFKASA-N	449.463	2.637	30	40	IFEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(CC=C)C2=O)cc1OCC	9310684	IFUOQTCRNLOLNI-LCYFTJDESA-N	433.258	2.508	30	40	IFEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9556981	SGPLYJJKYKCPCD-RUZDIDTESA-N	432.476	2.907	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)[C@H]1CCCO1	12198197	WNIARNRLBVSFSA-WXRBZQCMSA-N	435.354	2.774	30	40	IFEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1	19999671	GTXKSZOMXBALCK-NRFANRHFSA-N	440.496	2.897	30	40	IFEB	
N#CCCN(C(=O)COC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1F	22989148	SDKRSCLQCVURLG-UHFFFAOYSA-N	435.459	2.799	30	40	IFEB	
COC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1	409284356	LDEICBOKTZTILJ-UHFFFAOYSA-N	430.258	2.901	30	40	IFEB	
Cc1nc(-c2ccc(S(=O)(=O)N3CC[C@@H]4CN(c5ccc(C#N)cn5)C[C@@H]43)cc2)co1	1889256256	XZQVWUKRYKTQJT-NQIIRXRSSA-N	435.509	2.816	30	40	IFEB	
Brc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1	12650344	IANSOVONMSJSNR-KGENOOAVSA-N	446.353	2.907	30	40	IFEB	
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3ccccc3C)c2)C1=O	19237438	FYSQIJXOGRIZGO-UPVQGACJSA-N	445.563	2.956	30	40	IFEB	
C[C@H]1CCC[C@@H](N2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)[C@@H]1C	30874585	GCQSNAMFGIYCLD-WOSRLPQWSA-N	429.384	2.728	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	85539588	QFKZLOCDASUUKS-JETITXFFSA-N	444.534	2.650	30	40	IFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC	408819015	WIIFBCQKFQPDMQ-QGOAFFKASA-N	448.431	2.550	30	40	IFEB	
COc1ccccc1NC(=O)COc1ccc(Br)cc1/C=N/NC(N)=S	2748895	NMXGKTPTQRVLKZ-AWQFTUOYSA-N	437.319	2.642	30	40	IFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1	12322832	GRCWMAMCKVXXFM-GOSISDBHSA-N	425.514	2.964	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	12758934	ACXPJDXPMVNWMO-LJQANCHMSA-N	425.441	2.743	30	40	IFEB	
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	14829206	JCJPVNDLAAXNEX-LEDSTXDGSA-N	426.421	2.513	30	40	IFEB	biogenic,in-vitro
CC1(C)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@H]1OS(C)(=O)=O	40442581	IIDJZUOVFPMGGB-DBXWQHBBSA-N	448.493	2.796	30	40	IFEB	
COc1ccc(CCN2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302601	ODVAWRUYAIXVLI-QZDOXPCSSA-N	430.551	2.649	30	40	IFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	9350905	ZQRHIXBPOWXKEI-MRJHHRETSA-N	438.480	2.537	30	40	IFEB	
Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1	19204541	OLEMAMTUKNYOAU-UHFFFAOYSA-N	440.569	2.932	30	40	IFEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1	8858474	YZORMUALSPVQFU-OAQYLSRUSA-N	440.496	2.979	30	40	IFEB	
CCN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)CC1	12421212	PWXKSQIQNWIWJC-UHFFFAOYSA-N	443.573	2.920	30	40	IFEB	
CN1/C(=C\C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)C(C)(C)c2ccccc21	83817817	TWQJRIMNAAJUNW-JECJDTASSA-N	436.508	2.752	30	40	IFEB	
COc1cccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	102677137	IVDOLNLDQFVSJZ-LPDJZZSPSA-N	444.578	2.925	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	102711879	DBVXCUSQQOMQBN-ANUZPMASSA-N	428.579	2.959	30	40	IFEB	
N#Cc1nc2c(-c3nc4ccccc4c(=O)[nH]3)c(N)n(CCc3ccccc3)c2nc1C#N	1806022	YMMUTXOTCZVSCC-UHFFFAOYSA-N	432.447	2.903	30	40	IFEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n32)cc1	8424333	JQCFQCJNEPGOPV-YJADQXIJSA-N	447.560	2.899	30	40	IFEB	
COc1cccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN(C)C)c1OC	9187723	BCOBGJNFVLKDGY-CTDFXDFQSA-N	426.469	2.836	30	40	IFEB	
C/C(=N\OCC(=O)Nc1ccc(OC(F)F)cc1)c1ccc(S(=O)(=O)N(C)C)cc1	9539988	MQRMRFSMVFCBCH-YDZHTSKRSA-N	441.456	2.918	30	40	IFEB	
COc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N1CCCCCC1	13690513	VPSYMJKPZWDYLG-UHFFFAOYSA-N	447.561	2.760	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245319132	ZMWWZQMTTBVTHD-UFMQWRDZSA-N	434.583	2.523	30	40	IFEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1OC)C1=C(N2)c2ccccc2C1=O	3646377	CGTFRMUJICRPKZ-SFHVURJKSA-N	445.475	2.747	30	40	IFEB	
C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1	3653421	VRMSFJHKBXJMCP-UYRXBGFRSA-N	437.908	2.868	30	40	IFEB	
COc1cc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc(OC)c1OC	13568733	NQOQVNNXBXHXPA-UHFFFAOYSA-N	447.494	2.923	30	40	IFEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2cccnc2)CCO1	19016001	PCJKKQFXRTYPKC-SANMLTNESA-N	442.519	2.900	30	40	IFEB	
CCn1c(=O)n(CCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c2ccccc21	23753738	CTFMWHYEDUTTSJ-UHFFFAOYSA-N	431.540	2.819	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32508422	AVQOCACEAUQPKI-YTCPRFGJSA-N	430.551	2.848	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318833	GCYBWGDTYIVFQA-VAIHUBBGSA-N	446.550	2.548	30	40	IFEB	
O=C1C(=O)N(CCO)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Br)cc1	102858372	MIODIZCPIQZKNQ-UYTDBDHRSA-N	447.241	2.771	30	40	IFEB	
Cc1cc(Nc2nc(C(=O)N3CC(F)(F)C3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585293715	KTHIPYQBGVEMQW-ZDUSSCGKSA-N	433.488	2.779	30	40	IFEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1	9409695	QCFOVWZVEYEZFG-DOTOQJQBSA-N	432.885	2.500	30	40	IFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2cccc(F)c2)cc1	11913821	CQEBZHOCTPGBKP-MJGOQNOKSA-N	429.469	2.900	30	40	IFEB	
C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCc2ccccc2)[C@@]12C(=O)Nc1ccccc12	2188600	LCRFAOAKADDADQ-RUZDIDTESA-N	446.459	2.824	30	40	IFEB	
COc1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)C(Br)=C2)cc1	3130059	GOVOJCBGGWHPJY-UHFFFAOYSA-N	435.093	2.965	30	40	IFEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)c1C	8836631	XQYOQGSMUALGTQ-QOJBNDRUSA-N	439.512	2.710	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	33936369	DWADMOHZQICJOL-RDBACFOTSA-N	429.469	2.577	30	40	IFEB	
N#Cc1c(CCCNC(=O)CCCNC(=O)c2ccsc2)nn(-c2ccccc2)c1N	40087162	NLBLNRDFYISUFN-UHFFFAOYSA-N	436.541	2.647	30	40	IFEB	
C=CCn1c(=O)/c(=C\c2ccc(Cl)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2	104265836	PEYAGRSJMVASMD-NXNKHYCMSA-N	437.956	2.618	30	40	IFEB	
COc1cc(/C=N/N=C2\NC(=O)CS2)ccc1OS(=O)(=O)c1ccc(Cl)cc1	2157655	DOMVFDRZTRQXBL-DJKKODMXSA-N	439.902	2.669	30	40	IFEB	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl)c1ccco1	9457379	CKSVYHJCLGFMTK-FSJBWODESA-N	426.864	2.565	30	40	IFEB	
C=C(C)COc1ccc([C@@H](CC(=O)N2CCOCC2)c2oc(COC)cc(=O)c2O)cc1	96222208	QSQFFSQIBMFMHQ-HXUWFJFHSA-N	443.496	2.828	30	40	IFEB	biogenic
CCOc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1O	100228051	JURNQTMTOUVBQE-HVGSKEGLSA-N	431.286	2.940	30	40	IFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1	101288192	YTJLYKFZLKGXOE-MRJHHRETSA-N	438.480	2.598	30	40	IFEB	
CC(=O)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	102577789	DUWFQSTVTKEJQD-SJYAKKJOSA-N	446.525	2.872	30	40	IFEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(OC(C)C)c1	102744044	IRACTMRYKLLXLV-NHFXJNLRSA-N	426.517	2.797	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	409116063	TUGAEOOKMHNHEO-UHFFFAOYSA-N	435.933	2.969	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@@H]2c2ccc(OC)cc2OC)cc1	8934875	GRVSJZFABOQOFB-HXUWFJFHSA-N	441.436	2.765	30	40	IFEB	
CCOC(=O)N1CCC(=NNc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1	12561293	YEWRRJZXIYZJJT-UHFFFAOYSA-N	441.510	2.646	30	40	IFEB	
COc1cc(OC)c(NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)cc1Cl	28972345	PVYAVPQUJHBMMD-UHFFFAOYSA-N	428.920	2.985	30	40	IFEB	
C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O	250672697	VMWRWVBWIUYXGD-OCVNNTMOSA-N	425.282	2.848	30	40	IFEB	
CCc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4CCOC)c2ccccc2C3=O)cc1	3646340	FMRROOPZTBIWRQ-GOSISDBHSA-N	429.476	2.910	30	40	IFEB	
C=CCN(CC=C)C(=O)COC(=O)c1ccccc1S(=O)(=O)N(C)c1ccccc1	9491431	UZZIZTBISANSKR-UHFFFAOYSA-N	428.510	2.869	30	40	IFEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1[C@@H]1CCS(=O)(=O)C1	12763993	OELCMWPRPNLZOH-GOEBONIOSA-N	448.570	2.688	30	40	IFEB	
O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1	13041667	CWBBUVSGHBXWCO-UHFFFAOYSA-N	425.507	2.877	30	40	IFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1	13470769	MNNRMFKSYBFXDR-OAQYLSRUSA-N	440.496	2.897	30	40	IFEB	
C#CCN1C(=O)S/C(=C\c2cc(OC)c(OCC(=O)O)cc2Br)C1=O	13939654	FISILEGSNUKOCC-MLPAPPSSSA-N	426.244	2.591	30	40	IFEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2cc(OC)ccc2OC)[C@H](C#N)C(=O)N3)cc1	19973915	PNJADVVKBMSADT-FUHWJXTLSA-N	447.451	2.763	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1)c1ccc(F)cc1	20190400	AHSIGFCQMCWQGT-NRFANRHFSA-N	440.471	2.832	30	40	IFEB	
C[C@H]1CCC[C@H](N2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)[C@@H]1C	30874595	GCQSNAMFGIYCLD-ZENOOKHLSA-N	429.384	2.728	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	35876522	GMXGKUIUZPUYLI-RNVUXJFRSA-N	430.551	2.751	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN2C=Nc3ccccc3S2(=O)=O)n(Cc2ccco2)c1C	48341420	DIGHMLMFGGJHTL-UHFFFAOYSA-N	437.481	2.921	30	40	IFEB	
C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O	250672691	VMWRWVBWIUYXGD-GFZRDZTISA-N	425.282	2.848	30	40	IFEB	
COc1ccc(N2CCN(c3oc(CN4C(=O)c5ccccc5C4=O)nc3C#N)CC2)cc1	11614600	ZVNWDWZGAHEMFN-UHFFFAOYSA-N	443.463	2.678	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(F)cc2)cc1	16741359	CRYNFDLJJZVBPZ-OAQYLSRUSA-N	441.455	2.978	30	40	IFEB	
C#CCNC(=O)COC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1Cl	18352574	YJUDJMDMWDTEBP-UHFFFAOYSA-N	446.912	2.628	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)cc2)cc1	96458303	UXQYHGFROMJCGB-DQBSXFRDSA-N	446.550	2.548	30	40	IFEB	
C=CCSc1nnc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)s1	223504732	GONVUIVPIBWMKW-UHFFFAOYSA-N	428.561	2.538	30	40	IFEB	
CN(/N=C1/C(=O)N(C)c2ccccc21)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	409218022	CDIYUAGIWCIYLQ-ZXVVBBHZSA-N	434.548	2.669	30	40	IFEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Br)cc1	6445442	HHSXLMVTFCXQEM-QGZVFWFLSA-N	446.253	2.748	30	40	IFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1	8837497	VXOYTDJTKIPFPF-QFIPXVFZSA-N	449.507	2.557	30	40	IFEB	
CCc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1	9451922	SKBXPVZPOSWKLE-FQEVSTJZSA-N	440.452	2.744	30	40	IFEB	
N#Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1	11035940	MPBSRVSIKADOHU-UHFFFAOYSA-N	426.498	2.827	30	40	IFEB	
O=C(CCN(/N=C/c1ccncc1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	19630095	NWESUGYZQJBOFC-LFVJCYFKSA-N	439.541	2.706	30	40	IFEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1	19999625	NHLLDBINYKRNSD-NRFANRHFSA-N	438.480	2.755	30	40	IFEB	
C=CCNC(=O)CN1CCN([C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1	27559366	DJNYTHPCMIAWPW-CYBMUJFWSA-N	432.874	2.606	30	40	IFEB	
Cc1c(C(=O)NCC(F)(F)F)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2	69894640	UVRAXHUBHRUAEH-UHFFFAOYSA-N	441.417	2.697	30	40	IFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F)C1CC1	84521243	KIDRSQIOMUDHDO-WBWGMUNBSA-N	433.324	2.600	30	40	IFEB	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	245312522	VOVIALXJUBGFJZ-DUWQEGQWSA-N	430.541	2.717	30	40	IFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1	12913121	DUSRVASYJIKDNZ-LJQANCHMSA-N	428.510	2.899	30	40	IFEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCC(C(N)=O)CC3)c(C)c2cc1Cl	13625646	LGCJQEWWSYXERY-UHFFFAOYSA-N	432.904	2.976	30	40	IFEB	
CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	18212465	YKTXPVOJIUSFCJ-HSZRJFAPSA-N	433.556	2.711	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	18251792	VCPBGZRPZCENNF-HLKSHAFXSA-N	448.541	2.674	30	40	IFEB	
N#Cc1ccc(CN2CCCN(C(=O)[C@H]3CC(=O)N(CCc4ccccc4)C3)CC2)cc1	29985934	CNBJDUNQFNOCJQ-DEOSSOPVSA-N	430.552	2.684	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(F)c2)cc1	96458300	SVDXQRDUGHOGQM-IOGQSSPCSA-N	434.514	2.678	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312598	SKTLJGHNULCFRC-VAIHUBBGSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(F)c2)cc1	102669354	SVDXQRDUGHOGQM-LNQCCUSDSA-N	434.514	2.678	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2[C@H]2C[C@H]3CC[C@H]2C3)cc1	245229124	OASJGAIEBFYNFZ-LEWLFIQCSA-N	434.583	2.523	30	40	IFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(F)cc1	8920815	CAMXGLYVHVEOFM-YDJIHCHBSA-N	428.435	2.719	30	40	IFEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)s1	12857468	DEFABGGWTPBKSS-UHFFFAOYSA-N	449.583	2.727	30	40	IFEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101300096	RJGSQMPEAPIPQW-SFEJASTKSA-N	443.594	2.987	30	40	IFEB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2ccsc2)c(=O)n1-c1ccccc1	105752641	BFYWZRGPJZXISW-QHLATTACSA-N	445.573	2.830	30	40	IFEB	
C=CCN1C(=O)/C(=C\c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C(=O)NC1=S	409391115	HIHKFKVOAMYNCG-BOPFTXTBSA-N	449.488	2.882	30	40	IFEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccc(N2CCCC2=O)cc1	8705968	BYHJWRPMTOOFIZ-YXBWYFRISA-N	427.526	2.882	30	40	IFEB	
C[C@H](Sc1nnc(CCC(N)=O)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2	9216821	KIPKREIJVQRVSO-NSHDSACASA-N	432.575	2.554	30	40	IFEB	
CCOc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCC(=O)N1CCOCC1	409015178	ARYCTBIAELDJCN-HAHDFKILSA-N	442.541	2.643	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc12	2647583	ZZEUBKNGSKMVAS-UHFFFAOYSA-N	435.465	2.690	30	40	IFEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)cc1	3287685	DHSMPDOOTBHXKV-UHFFFAOYSA-N	442.478	2.827	30	40	IFEB	
Cc1ccc(C)c(S(=O)(=O)C2(C(=O)OCC(=O)NC3(C#N)CCCC3)CCCC2)c1	10560870	HDDCELNHEZOWGF-UHFFFAOYSA-N	432.542	2.886	30	40	IFEB	
C=CCN1CCN(C(=O)CN2CCCC2=O)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O	19015421	ZCKLDOFPGZKMPQ-XMMPIXPASA-N	445.563	2.992	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)c1	32508223	UISZMLCDGRMCAW-JETITXFFSA-N	444.534	2.568	30	40	IFEB	
C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc(CC(=O)OCC)cs2)ccc1Cl	32904543	RTFASBQMSYCXQB-UHFFFAOYSA-N	443.934	2.619	30	40	IFEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O	36649465	OQFCDVGTIZAEDY-KGENOOAVSA-N	426.481	2.912	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(F)c2)cc1	102596412	SVDXQRDUGHOGQM-SCQYRGFBSA-N	434.514	2.678	30	40	IFEB	
C=CCN1C(=O)/C(=C\c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C(=O)NC1=S	408545191	ZSPDGHWHFTXWBX-YBEGLDIGSA-N	435.461	2.794	30	40	IFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1O[C@@H](C)C(=O)O	409406034	PRIOUTUNJMUANK-UTAYDHNUSA-N	438.480	2.807	30	40	IFEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(C(=O)OC)cc2)N2NN=NC2=N1	1417476	NKUYBFNDJDYSSY-SFHVURJKSA-N	433.424	2.690	30	40	IFEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1cccnc1	4083306	AXWXNHBOAPKINH-JOCHJYFZSA-N	439.516	2.911	30	40	IFEB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1sc3c(c1C#N)CCCCC3)CS2	9441274	IMLWFQCPYNPDJB-JLTOFOAXSA-N	433.555	2.824	30	40	IFEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1	12558730	WMTVDJWAEWOAJO-PCLIKHOPSA-N	446.511	2.901	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	13555854	XMYCMRRKFZRRRF-GSMFSZRYSA-N	430.551	2.535	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1	19928137	WMJXFSHWZTYKHX-OAQYLSRUSA-N	440.496	2.852	30	40	IFEB	
N=C(N/N=C/c1ccccc1Cl)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	22611701	FQKXAAJPNBQEBV-GTQIFZCBSA-N	430.873	2.962	30	40	IFEB	
CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(c3ncc([N+](=O)[O-])cc3C#N)CC2)cc1	32806267	PKVHZBJCBQNCKE-OAHLLOKOSA-N	429.502	2.886	30	40	IFEB	
CCOc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc(Br)c1O	100228055	JURNQTMTOUVBQE-JXGSDGOLSA-N	431.286	2.940	30	40	IFEB	
COc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1	100919024	OINWIKXYVOMXTI-KQWNVCNZSA-N	426.479	2.864	30	40	IFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c1	102513831	HUASGRHZLIHGOR-NHFXJNLRSA-N	442.537	2.901	30	40	IFEB	
COc1cccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	102613144	IVDOLNLDQFVSJZ-SBONIWPVSA-N	444.578	2.925	30	40	IFEB	
N#CC1(NC(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CCCC1	8718901	KWKBGFQPKCQBEB-UHFFFAOYSA-N	430.508	2.715	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1	8992989	ZLVRNZYYAMVVHS-ZPTLURPKSA-N	445.566	2.676	30	40	IFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	9818070	ASPZJQCRBXQQSW-UHFFFAOYSA-N	444.437	2.732	30	40	IFEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1F	11465897	WCVXSIPFWAHMIJ-CQSZACIVSA-N	447.488	2.912	30	40	IFEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccncc1	20310139	NXAOXXFBFXTRSU-FQEVSTJZSA-N	425.485	2.716	30	40	IFEB	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)CCc2ccc3c(c2)OCO3)c1	40139045	RJLFPQMYEHSMSK-ATJXCDBQSA-N	429.498	2.799	30	40	IFEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1	59522984	QPVJRRWEAFNLMR-KDCUOAPNSA-N	448.501	2.847	30	40	IFEB	
C/C(=N/CCN1CCNCC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O	100724213	PXOCNPILZAQTOT-MSXFZWOLSA-N	438.479	2.508	30	40	IFEB	
COc1cc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c(OC)cc1Cl	220055782	WSNFNAAQVQRZQU-UHFFFAOYSA-N	437.905	2.828	30	40	IFEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1cccc([N+](=O)[O-])c1	408536117	PUDNYLYNJSDNQN-AWEZNQCLSA-N	431.202	2.959	30	40	IFEB	
COc1ccccc1C/N=C/[C@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408537975	YAPDPBMSAIMSKP-FPQGOQEYSA-N	430.258	2.928	30	40	IFEB	
NC(=O)COc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531385596	YSXRVHAOLCSCTI-DHRITJCHSA-N	443.419	2.718	30	40	IFEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)n(Cc2ccco2)c1C	12682604	PGACMFMBVAXCGP-UHFFFAOYSA-N	444.495	2.925	30	40	IFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC	32504218	JJSSJXMANICRDT-QNFDFVDRSA-N	426.560	2.741	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nccs1	33385567	OKJCMROPATYPTG-UHFFFAOYSA-N	444.542	2.590	30	40	IFEB	
COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)c1	57426882	BPHOAJXUQHMERY-UHFFFAOYSA-N	446.488	2.792	30	40	IFEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101306710	XMYCMRRKFZRRRF-CAYDIFKVSA-N	430.551	2.535	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c(OC)c1	102736649	ONEXOVQTCVGXLL-YDJIHCHBSA-N	428.460	2.826	30	40	IFEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)c1	102927529	FQSWEQIHXWYNOB-PGVNHDJNSA-N	434.496	2.635	30	40	IFEB	
COc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(OC)c(OC)c3)c(C#N)c2=O)cc1	409197192	YCZHLXDWDIMORH-WMZJFQQLSA-N	433.420	2.999	30	40	IFEB	
O=C(Cc1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCC1=CCCCC1	20354760	YQXSIRPYLMZEEI-RTBURBONSA-N	433.599	2.725	30	40	IFEB	
C[C@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12900340	BUCRKMNXFWODMH-GOSISDBHSA-N	426.542	2.595	30	40	IFEB	
COc1ccc(CNC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1OC	13568709	DFPVRDCGYOCQMJ-UHFFFAOYSA-N	431.495	2.593	30	40	IFEB	
COc1ccc(OC)c(CN2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)c1	23150130	SWJJUCQQULHUPK-UHFFFAOYSA-N	449.555	2.531	30	40	IFEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@H]1C2	100744455	OPYGUEHXILVUGD-NGSDUZOFSA-N	438.568	2.794	30	40	IFEB	biogenic
CCOC(=O)[C@@H]1SC(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)=NC1=O	102860686	AAEAAAJSWLQXAB-MRXNPFEDSA-N	435.527	2.626	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C	4454147	UYDSZLJNLVFBAW-ADLFWFRXSA-N	427.497	2.798	30	40	IFEB	
C=CCn1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	9168246	QNVCKOIBQYPFQT-UHFFFAOYSA-N	441.966	2.633	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)[C@@H](C)Oc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	13556122	QRDZHQQUWCPLNL-JPNCMOIGSA-N	446.550	2.764	30	40	IFEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCN(C)C)c1	102735019	MHHKQPLBCIJZJJ-YDJIHCHBSA-N	428.460	2.826	30	40	IFEB	
C=CCN(c1ccc(C(=O)NCc2nc(-c3cccc(C)c3)no2)cc1)S(C)(=O)=O	218393263	PNGHZRRLFWBVJY-UHFFFAOYSA-N	426.498	2.927	30	40	IFEB	
Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	409353824	SEAQJEPBEMIHQG-UHFFFAOYSA-N	446.419	2.788	30	40	IFEB	
NC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531385301	VIIPKHLHXGOJPX-DHRITJCHSA-N	443.419	2.718	30	40	IFEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nc(C)c(C)s1	9095848	WCWJGQANNCHSLA-UHFFFAOYSA-N	432.531	2.791	30	40	IFEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1O	14011189	DBIRETKICZWEQF-SXGWCWSVSA-N	436.420	2.915	30	40	IFEB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1cccc(C#Cc2ccccc2)c1	14253176	CGBCUNGFHWEGDZ-UHFFFAOYSA-N	442.519	2.886	30	40	IFEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@H]1C2	217470062	OPYGUEHXILVUGD-IAUZOVMBSA-N	438.568	2.794	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	409135696	QFUGBFCASIYNNT-UHFFFAOYSA-N	435.933	2.969	30	40	IFEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21	17083405	JUYMPBVGBLEAGS-IBGZPJMESA-N	429.226	2.798	30	40	IFEB	
COc1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1	17782255	CMAOJFPDXIRJKX-MAVBTGMRSA-N	443.525	2.762	30	40	IFEB	
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c2cccc(C#N)c2)C=C1C	30881383	AQJOGJRZNOVBIF-ONTIZHBOSA-N	427.570	2.831	30	40	IFEB	biogenic,in-vitro
N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	36379493	FSWUAQZEVKOTLN-UHFFFAOYSA-N	440.550	2.718	30	40	IFEB	aggregator
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1	102534425	DZSNVNJLVVRACX-MRJHHRETSA-N	440.471	2.588	30	40	IFEB	
CCOC(=O)c1sc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c(C#N)c1C	409386027	QFVCFFMYENCRKL-UHFFFAOYSA-N	426.542	2.861	30	40	IFEB	
C[C@H](c1nnc(SCC(=O)Nc2ccc(C#N)cc2)n1C)N1C(=O)COc2ccccc21	15019040	NGOBIQPTXDUBDO-CQSZACIVSA-N	448.508	2.904	30	40	IFEB	
CCOC(=O)[C@@H]1CCCN(C/C(O)=N/c2nc3ccc(S(C)(=O)=O)cc3s2)C1	36646499	RDOHRKBCHPLPQT-GFCCVEGCSA-N	425.532	2.563	30	40	IFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1	101288195	YTJLYKFZLKGXOE-JBCNATCCSA-N	438.480	2.598	30	40	IFEB	
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	257346764	GLHQLZDGJTWNGA-VDATZWAYSA-N	430.541	2.909	30	40	IFEB	
CC(=O)N1C(=O)/C(=N\N2C(=O)c3ccccc3C2=O)c2cc(C)c(Br)cc21	8657527	DFWPQYBQKKQYPX-PGMHBOJBSA-N	426.226	2.651	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	13567995	GKONDRLBMCUNPO-LIUKBUMOSA-N	441.480	2.982	30	40	IFEB	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12	31166123	AAHSTEUFCXJGIV-ODHPHVRJSA-N	436.501	2.895	30	40	IFEB	biogenic,in-vitro
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101317967	VGBGGHOZOIXJBL-YBTPXPDKSA-N	436.555	2.987	30	40	IFEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC(C)C)c2)c(C)n1	102742241	TUMQDJZSBLVRGP-MRJHHRETSA-N	438.528	2.864	30	40	IFEB	
C#CCOc1c(Br)cc(C=C(C(=O)OC)C(=O)OC)cc1Br	409048660	UFFVEJMULCXQIY-UHFFFAOYSA-N	432.064	2.953	30	40	IFEB	
COc1ccc(/C=N/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1OC	6142261	OVDZYPQEKHJBIV-QCLDNOJVSA-N	429.454	2.723	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c1C	8818031	TWUGVZORUUUJCL-FQEVSTJZSA-N	446.463	2.987	30	40	IFEB	
N#Cc1ccc(NC(=O)COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1	9125319	FJNCGSYPYUZOET-GOSISDBHSA-N	447.900	2.547	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9488066	XLKXDLYTSMYPJR-ZSBAHVMLSA-N	444.534	2.570	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3)CC2)cc1	15613243	PKXKBZWWDPKIQK-UHFFFAOYSA-N	449.536	2.842	30	40	IFEB	
C=CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC)c5ccccc54)c(=O)n3n2)cc1	16736638	QODJBVCWWNDLNP-HNENSFHCSA-N	430.489	2.667	30	40	IFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3nc(C)no3)C[C@H]1C)C2=O	604405411	SCMJZKAJSOWAQJ-YBYGRFCBSA-N	433.848	2.645	30	40	IFEB	biogenic
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1	8738411	FHWAVXZREVXMDN-FQEVSTJZSA-N	427.453	2.937	30	40	IFEB	biogenic
COc1ccc(NC(=O)CO/N=C/c2cccs2)cc1S(=O)(=O)N1CCCCC1	9403207	CQEMEMVODWTOOV-DEDYPNTBSA-N	437.543	2.921	30	40	IFEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccc(Br)cc2)C1=O	13573790	SOHNMPDKOROAQA-ZHZULCJRSA-N	447.274	2.615	30	40	IFEB	
COc1cc(NC(=O)CCc2c(C)nn(CCC#N)c2C)c(C(=O)N(C)C)cc1OC	25221411	JOASBUHMBJUHPD-UHFFFAOYSA-N	427.505	2.704	30	40	IFEB	
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	36377944	VOVIALXJUBGFJZ-MGEFFRDLSA-N	430.541	2.717	30	40	IFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312929	DXRZTGNVBZUIHJ-QSDHIIRHSA-N	430.551	2.984	30	40	IFEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)c1C	102530893	MHDQWSHNQYHBHI-WENBPLFZSA-N	443.500	2.693	30	40	IFEB	
COc1ccc(-[n+]2nc(S(=O)(=O)O)c(/C=C/c3ccc(N(C)C)cc3)cc2C#N)cc1	1650453	GZMJLHCVIWYLHT-UHFFFAOYSA-O	437.501	2.722	30	40	IFEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)n1	9591074	MJUAZFJUVBZUOW-SJCJKPOMSA-N	435.452	2.904	30	40	IFEB	
C=CCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21	100502085	QCGFLNSWZYGLHI-UHFFFAOYSA-N	430.464	2.943	30	40	IFEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101304958	KQKCHKUQKBXKAB-UGJKGHESSA-N	427.507	2.994	30	40	IFEB	
COc1ccc(NC(=O)c2cnn3c2CN(C(=O)Cc2ccc(C#N)cc2)CCC3)cc1	1565556021	URDONCGEXUVLEG-UHFFFAOYSA-N	429.480	2.991	30	40	IFEB	
C[C@@H]1CC[C@H]2[C@H](CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	8917717	XSIDNRVZPCLOKP-SZPPUAJBSA-N	438.568	2.793	30	40	IFEB	biogenic
CN(C)c1ccc(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9452840	AVBSOGSGJRMHHK-ZPTLURPKSA-N	429.567	2.597	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314245	MCCRUAQZZGEOSB-QVYPKILJSA-N	436.505	2.805	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318826	GCYBWGDTYIVFQA-CAYDIFKVSA-N	446.550	2.548	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1	102879369	NQMVJSIUNZXNNX-NHFXJNLRSA-N	442.537	2.901	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OCC)c2)C(=O)NC1=S	408903479	YKUHMMDFYPGIDN-YRNVUSSQSA-N	425.304	2.669	30	40	IFEB	
COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(N)=O	1531383149	YLGPBNCYQMENLC-VULFUBBASA-N	428.448	2.818	30	40	IFEB	
Cn1c(SCC(=O)OCC(=O)Nc2sccc2C#N)nnc1-c1ccccc1F	9128849	RVXXWKZGJVYLDG-UHFFFAOYSA-N	431.474	2.828	30	40	IFEB	
CCOCCCn1/c(=N/C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3ccccc3nc21	9222383	VWWSAEINZMPMMB-SGWCAAJKSA-N	445.454	2.828	30	40	IFEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)cc1	12551634	LDOYGARAACEBTL-WYMPLXKRSA-N	432.484	2.543	30	40	IFEB	
C=CCn1c(S[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	12811596	MRYXCNCVOYVBBK-CZUORRHYSA-N	448.570	2.688	30	40	IFEB	
COc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32508417	MAAYRFWESPTCEN-NJOYMBDGSA-N	430.551	2.848	30	40	IFEB	
CCCn1/c(=N\C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919225	UDAZXGJPGVCLFS-MEFGMAGPSA-N	427.464	2.989	30	40	IFEB	
N#Cc1c(N2CCN(CC(=O)NCc3ccco3)CC2)nc(-c2ccco2)c2c1CCC2	9435859	KORDYZIGGRIQOG-UHFFFAOYSA-N	431.496	2.733	30	40	IFEB	
CN(CC(=O)Nc1cc2c(cc1Cl)OCCCO2)S(=O)(=O)c1ccccc1C#N	12999700	QEPZPVQIXXEPEG-UHFFFAOYSA-N	435.889	2.632	30	40	IFEB	
O=C1C(=O)N(CCO)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Br)cc1	102483972	MASJPGGXQHEUAN-UYTDBDHRSA-N	447.241	2.771	30	40	IFEB	
CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)c2ccccc21	226661639	QCCRIMXUURVUJL-TUCCLKJJSA-N	431.492	2.900	30	40	IFEB	
Cc1nc(-c2ccc(S(=O)(=O)N3CC[C@@H]4CN(c5ccc(C#N)cn5)C[C@H]43)cc2)co1	1889256258	XZQVWUKRYKTQJT-WIYYLYMNSA-N	435.509	2.816	30	40	IFEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC	9130590	IUSFZFOBVFULRE-KJODZNIWSA-N	446.550	2.615	30	40	IFEB	
CN(C)c1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9580932	BNUGARDWMKBROQ-NCUQJHPUSA-N	447.557	2.736	30	40	IFEB	
O=[N+]([O-])c1cc(I)c(O)c(/C=N/Nc2ncccc2[N+](=O)[O-])c1	38178143	STVLENZRRNYRDO-GIDUJCDVSA-N	429.130	2.654	30	40	IFEB	
COCCn1/c(=N\C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919269	YYTULTWKLJDBPW-SLMZUGIISA-N	441.491	2.834	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O	220451254	OHZDSWOYHQFFAE-ZDUSSCGKSA-N	437.468	2.674	30	40	IFEB	
COc1ccccc1C/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)S1	8666445	SGSONFGIQWSDJH-SFHVURJKSA-N	429.498	2.829	30	40	IFEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(Br)c1O	13382138	QHGCGRDLNQBZCY-CAOOACKPSA-N	444.263	2.692	30	40	IFEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC[C@H]2CCCO2)c1	32975837	IQGAKFQLMCJDDE-GOSISDBHSA-N	430.526	2.985	30	40	IFEB	
COc1ccc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304341	XALBKCZGXGTXJN-QNVBTPIISA-N	432.523	2.619	30	40	IFEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101317968	VGBGGHOZOIXJBL-MSBDTBHYSA-N	436.555	2.987	30	40	IFEB	
COc1ccc(-c2cc(-c3ccc(C#N)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC	3306892	MIHPHYPMDYJUQR-UHFFFAOYSA-N	428.448	2.855	30	40	IFEB	
O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	11036664	QWWVTLHBIDZVQH-UHFFFAOYSA-N	446.485	2.863	30	40	IFEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11851607	JIXIBVQPBVIOIK-SLNYWTKHSA-N	447.538	2.733	30	40	IFEB	
C=CCn1c(SCC(=O)NC(=O)NCC(F)(F)F)nc2sc(C)c(C)c2c1=O	16715486	MUZNYXQWQIYMBB-UHFFFAOYSA-N	434.465	2.741	30	40	IFEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@H]3c2ccc(Br)cc2)cc1	19171270	CBMAMNOFCPYNPT-FHWLQOOXSA-N	437.297	2.856	30	40	IFEB	
O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35278978	PCADPLBPCPGHBA-QGZVFWFLSA-N	444.538	2.599	30	40	IFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4)n(C[C@@H]4CCCO4)c3nc12	58146935	SRHXCYYUGXKIHH-WCLIKLPVSA-N	439.475	2.749	30	40	IFEB	
C#CCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Br	409123239	AYPVJWPGSYTQKW-MRXNPFEDSA-N	432.270	2.925	30	40	IFEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1	4454153	WQTXBCXWLFPVDC-HEFCMCLBSA-N	427.497	2.798	30	40	IFEB	
C=CCN1C(=O)/C(=C/Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)N(CCCC)C1=O	8431301	SVNQITLKSYXFCI-SDXDJHTJSA-N	437.500	2.557	30	40	IFEB	
COc1cccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	11859593	SFOHKTWWJPDYTC-YTLYVFJMSA-N	447.494	2.519	30	40	IFEB	
C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@H](C)O[C@H](C)C2)SC1=S	13713545	WHFGTVPBHZZVAA-DVESDOJUSA-N	444.582	2.566	30	40	IFEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	24749915	NATPCUBTJWKRBD-OAHLLOKOSA-N	430.382	2.955	30	40	IFEB	
Cc1ccccc1[C@H](NC(=O)/C(O)=N/c1ncn(CC(=O)N(C)C)n1)[C@@H]1CCC[C@H](C)C1	95461367	LLMBJDYLCMLHJU-XAUMDUMWSA-N	440.548	2.947	30	40	IFEB	
N#C/C(C(=O)c1ccc(F)cc1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	97998993	YYDCGHHSHVEHJR-XVXXCEHASA-N	427.460	2.819	30	40	IFEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101318009	QFKZLOCDASUUKS-VAYKLRKYSA-N	444.534	2.650	30	40	IFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)s1	102862335	UDTWDHJQEOYAFT-SELCWUDQSA-N	445.516	2.653	30	40	IFEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2	218162356	WIRKZMYCOSNRFC-IPJJNNNSSA-N	445.493	2.817	30	40	IFEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(N)=S)cc2Br)cc1	408760570	AYXPFQFMFRHAHL-GIJQJNRQSA-N	428.333	2.692	30	40	IFEB	
CCOC(=O)Cc1cc(/C(=N/Nc2ccccc2)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-]	4265542	UIUROIZYQUTQIH-QOCHGBHMSA-N	444.400	2.988	30	40	IFEB	
O=C1Nc2ccccc2/C1=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1	8856212	YOYCFZWJYQBDBA-UHFFFAOYSA-N	445.443	2.892	30	40	IFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1	20228030	QQKXJPWVJDDBQW-OAQYLSRUSA-N	440.496	2.852	30	40	IFEB	
CN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	22707511	XZZHQTAKFNZWTK-UHFFFAOYSA-N	431.395	2.956	30	40	IFEB	
C=CCNC(=O)CN1CCN(CCCc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1	23057372	XAIGYSYKKKVQCY-UHFFFAOYSA-N	437.466	2.608	30	40	IFEB	
COc1cccc(N[C@H]2COC3(CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)C2)c1	96221488	FQKVARSTXIRRAZ-LJQANCHMSA-N	427.526	2.991	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101634943	GMXGKUIUZPUYLI-JLWRCLFVSA-N	430.551	2.751	30	40	IFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1	102532556	WYAFGJSKXYHIAS-LFVOPCPISA-N	426.425	2.980	30	40	IFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccccc2OC)cc1	102627186	RPKFLRWOSPETBO-MRJHHRETSA-N	441.480	2.525	30	40	IFEB	
COCCCn1/c(=N\C(=O)/C=C/C=C/SC)c(C#N)cc2c(=O)n3cccc(C)c3nc21	585139775	LVKDQPNKTSEUHZ-MKJSQIQSSA-N	449.536	2.726	30	40	IFEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	9234164	YTJDQLNJHNGXSL-PQKGRCELSA-N	435.340	2.990	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	33834198	IDJQZNDBBBHWMN-VOZBZGINSA-N	428.441	2.771	30	40	IFEB	
CCCCCCCN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C	96019496	NKOIIMCRWVYUOF-UHFFFAOYSA-N	426.496	2.768	30	40	IFEB	
O=C1C(=C2N[C@H](c3ccccn3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)C(=O)c2ccccc21	103047820	ZRFQVLCSKNLVJP-SVFBPWRDSA-N	435.439	2.865	30	40	IFEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NC[C@H]2CCCO2)C1=O	409210322	KBCMTKCCPHIZDF-DISPHTKASA-N	434.901	2.684	30	40	IFEB	
CCOc1ccc(NC(=O)Cn2c(C)c(Br)c(COC)c(C#N)c2=O)cc1	409369612	RMGXHJLVQUMLNB-UHFFFAOYSA-N	434.290	2.975	30	40	IFEB	
NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2ccc(I)cc2)C1=O	8658671	NMOBMVMDCLWEEF-ZHZULCJRSA-N	449.277	2.549	30	40	IFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12	17188277	GCULUSAJJGCQJB-UHFFFAOYSA-N	428.408	2.502	30	40	IFEB	
C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	18085454	RMGWVPUCEBTLGP-MEGFUOJSSA-N	448.541	2.890	30	40	IFEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1CCCN1CCOCC1	20100528	RVKUNPHQTUWRGT-HXUWFJFHSA-N	426.469	2.589	30	40	IFEB	
CCN(CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)C[C@@H](C)C#N	40158307	QERDTFIBARRWAD-XGHPXPSOSA-N	434.949	2.974	30	40	IFEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(O)cc2)C[C@H](C)O1	59523014	LXXBZBFTJMLPCT-GTNFAZHKSA-N	434.474	2.544	30	40	IFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1	102740553	FZTYYTQAOWDVKC-NHFXJNLRSA-N	437.475	2.885	30	40	IFEB	
Cc1cccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)c1	13556381	SRXUFPVRMLGELQ-RXUIDFICSA-N	443.594	2.905	30	40	IFEB	
Cc1ccc(S(=O)(=O)N/N=C2/C(=O)c3c(C)nn(-c4ccccn4)c3CC2(C)C)cc1	16310071	OFGCMTSVYVZVHQ-FLFQWRMESA-N	437.525	2.984	30	40	IFEB	
O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OC/C(O)=N/C[C@H]1CCCO1	56949836	CKHVAKFLMJKLAW-QGZVFWFLSA-N	445.491	2.615	30	40	IFEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1cccs1	100973136	KIFVLHKLOJGIGL-XXADUYMVSA-N	441.531	2.925	30	40	IFEB	
COc1cccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	102613149	IVDOLNLDQFVSJZ-SFEJASTKSA-N	444.578	2.925	30	40	IFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2OC)cc1	102668275	ZUWPWSBLWYMZLJ-YDJIHCHBSA-N	427.453	2.517	30	40	IFEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O	113834096	OVLXTASBRNPTPJ-BOPFTXTBSA-N	437.408	2.830	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@@]21C	119359388	VGWHXLPBXXDYHH-UJJXKLMESA-N	448.556	2.955	30	40	IFEB	
C#CCOc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409407982	WJGOLFXJZVAMIN-MGBSGCIJSA-N	429.270	2.611	30	40	IFEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@H]3CC[C@@]21C)OCCO4	8789251	LSTFSOPGALLTSJ-YHLBOJCYSA-N	448.556	2.767	30	40	IFEB	biogenic
C=CCN1C(=O)c2ccc(C(=O)N3CCCN(C)c4nc5ccccc5nc43)cc2C1=O	17364576	NARGZWNZLLOZAK-UHFFFAOYSA-N	427.464	2.899	30	40	IFEB	
Cc1ccc(C(=O)NC2(C#Cc3cncc(C(=O)N4CCCC4)c3)CCCCC2)c(=O)[nH]1	19131475	IAUJZVGTVKADTJ-UHFFFAOYSA-N	432.524	2.799	30	40	IFEB	
N#Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C2CC2)cc1	36397596	WLFICUQVRQVPBX-UHFFFAOYSA-N	427.482	2.511	30	40	IFEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1	408693472	VXWINXLGHHBIHT-UHFFFAOYSA-N	432.498	2.533	30	40	IFEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(COc2ncc(Br)cn2)CC1	1775969932	SEJMMDZSYIBOPN-UHFFFAOYSA-N	437.319	2.590	30	40	IFEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8437175	VBYTVTLAWZUIAW-JOCHJYFZSA-N	436.508	2.996	30	40	IFEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)c1	8817849	IWKXBTZRCAGVPM-JBCNATCCSA-N	440.496	2.822	30	40	IFEB	
Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c1C#N	19055338	VDMCODSAOQLNSR-QHCPKHFHSA-N	429.436	2.748	30	40	IFEB	
CCOCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21	31937243	CNDMTAXTDFSRAZ-NCELDCMTSA-N	433.493	2.750	30	40	IFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	33936362	CNLXETIZSUIMJV-ORPRQENYSA-N	426.513	2.929	30	40	IFEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1	40288524	FVMMJZQATJLDGJ-QHCPKHFHSA-N	448.479	2.742	30	40	IFEB	
CCCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	96306592	JRAYHJQPIXVFCC-MFKUBSTISA-N	446.511	2.869	30	40	IFEB	
C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@@H]4[C@@]5(C)C(=C1O[C@H]5C=C1C(=CC(=O)OC1(C)C)[C@@]41CO1)[C@@H]23	1772591835	RGQOTIXSCBSMSR-LYZQXGLQSA-N	426.465	2.560	30	40	IFEB	
CC(=O)/N=C1\N/C(=C/c2ccc(Cl)cc2)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O	1636607	ZZOIDNCOXBGNNJ-KQRVFROYSA-N	435.823	2.701	30	40	IFEB	
C[N+]1(CC#CCOC(=O)CCCC(=O)OCC#CC[N+]2(C)CCCCC2)CCCCC1	5530218	ISZLVOYEBLJMDM-UHFFFAOYSA-N	432.605	2.511	30	40	IFEB	
CCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222205	VOIPVAURCWAMOK-SZXQPVLSSA-N	427.464	2.989	30	40	IFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F)C1CC1	9580771	KIDRSQIOMUDHDO-WFDFJMSYSA-N	433.324	2.600	30	40	IFEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCO3)c2cc(Br)ccc21	12868577	HSLIHSJMEHCJHZ-HXUWFJFHSA-N	428.238	2.618	30	40	IFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1	13607359	PZVMRORFEPKEIV-UHFFFAOYSA-N	442.493	2.885	30	40	IFEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N\O)[C@@H]1O	8665752	JPWKRBICFQIOPE-BSLROQETSA-N	431.514	2.594	30	40	IFEB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12850081	KMBMXJXIBIUIQM-UHFFFAOYSA-N	428.470	2.814	30	40	IFEB	
COC(=O)c1ccc(C)c(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1	13568729	AGSXMVTYUYQHJD-UHFFFAOYSA-N	429.479	2.993	30	40	IFEB	
CCn1c(SC/C(O)=N/S(=O)(=O)c2ccc(NC(C)=O)cc2)nnc1-c1ccco1	40129689	ZUOKUVTYLNDNEN-UHFFFAOYSA-N	449.514	2.954	30	40	IFEB	
COc1ccccc1/C=C1\Oc2c(cc3c(c2C)OCN([C@H]2CCS(=O)(=O)C2)C3)C1=O	54333110	KUOHNLBJGOHLLG-NAGKPISUSA-N	441.505	2.959	30	40	IFEB	
COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O	67205624	XANUBCHAVQEEHA-UHFFFAOYSA-N	446.488	2.792	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1	9008788	MBVXHTOJQFZPNE-YDJIHCHBSA-N	441.915	2.879	30	40	IFEB	
C=CCN1CCN([C@H](c2ccc(OC)cc2)c2nnnn2Cc2ccc(OC)cc2)CC1	22929528	CWPIDPSUKOEKLY-HSZRJFAPSA-N	434.544	2.632	30	40	IFEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1	32507333	MEFQCUWQWROHFF-YMYHBSLRSA-N	432.542	2.974	30	40	IFEB	
O=C(NCCc1ccccc1)c1ccc(Cl)c(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1	67342104	YRJIDCOGLMPSQF-MSOLQXFVSA-N	449.985	2.802	30	40	IFEB	
CN(C)c1ncc(-c2cc(F)cc(C#N)c2)c([C@@H]2CCCN(C(=O)Cn3cccn3)C2)n1	257288227	PTKWUICHNXXJLQ-QGZVFWFLSA-N	433.491	2.823	30	40	IFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCc3ccccc3C)nnc12	12558616	ZHRQTVXCEQYRDS-UHFFFAOYSA-N	433.537	2.990	30	40	IFEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1	16736570	WAPXYQKHMQJRBK-MOSHPQCFSA-N	449.488	2.864	30	40	IFEB	
C=CCOc1ccccc1[C@H]1C2=C(Nc3c1c(=O)n(C)c(=O)n3C)c1ccccc1C2=O	100418487	PLDALURANPPYEY-SFHVURJKSA-N	427.460	2.814	30	40	IFEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1	409289657	HJIJSQVDDGCFFL-UHFFFAOYSA-N	449.692	2.867	30	40	IFEB	
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NCc4cccnc4)cs3)n2)C1	585294458	RRORFOWZTZINJQ-INIZCTEOSA-N	434.529	2.705	30	40	IFEB	
Cc1c(-c2ccccc2)c([P+](N)(N2CCOCC2)N2CCOCC2)c2ccccn12	6085655	YBAQFBIQZZPNPL-UHFFFAOYSA-N	425.493	2.926	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	9447093	KYCPVKOQYVEDRL-YESOHSRWSA-N	440.468	2.948	30	40	IFEB	
CC(=O)c1cccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9488662	OGKDJDBZHHLSSU-NCUQJHPUSA-N	446.525	2.872	30	40	IFEB	
COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(OC)c2)cc1	9488761	BVVGGUUUZZZPCU-DBWZVEGISA-N	446.550	2.548	30	40	IFEB	
Cc1sc2nc(CS[C@H](C)C(=O)NCCNc3ccc(C#N)cn3)[nH]c(=O)c2c1C	12973563	DXNZJJQUBMLKNA-CYBMUJFWSA-N	442.570	2.718	30	40	IFEB	
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@]12C#N	15079604	NCLXADIGAJSLKZ-SGNDLWITSA-N	441.491	2.602	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c(C)c1	17138649	SYTNHIJNDRDRIL-FQEVSTJZSA-N	442.537	2.976	30	40	IFEB	
N#Cc1cc([N+](=O)[O-])cnc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	32806237	XHOPSSVCPFFWCQ-UHFFFAOYSA-N	442.284	2.679	30	40	IFEB	
COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(C#N)ccc2O3)cc1OC	225823905	VDKWMTRBEOLPKH-UHFFFAOYSA-N	442.493	2.764	30	40	IFEB	
C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	408700861	NBSHIHAYIBWWKF-UHFFFAOYSA-N	432.498	2.533	30	40	IFEB	
C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Br	409123238	AYPVJWPGSYTQKW-INIZCTEOSA-N	432.270	2.925	30	40	IFEB	
COC(=O)c1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1	6879030	XFLPJZPKXPWIMF-PCLIKHOPSA-N	447.499	2.553	30	40	IFEB	
C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1[C@H]1COc2ccccc2O1	13131049	QEKMBPQAKHGXCZ-GOSISDBHSA-N	434.481	2.831	30	40	IFEB	
CN(C)c1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	13571690	RJGSQMPEAPIPQW-JGNZBCPXSA-N	443.594	2.987	30	40	IFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)c(O)c1	20309610	NRSISNHIAAGCQN-FQEVSTJZSA-N	426.469	2.549	30	40	IFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1	101219109	LCTDSWJUHMUGLZ-XGIGFIBQSA-N	429.523	2.890	30	40	IFEB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccccc1C#N	408594494	SZTRYAVOBNWUGE-FRKPEAEDSA-N	441.827	2.777	30	40	IFEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8465796	UMPDMUPQSQLATN-WOOAAIBNSA-N	428.510	2.511	30	40	IFEB	
C[C@H](CNC(=O)c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1	9530023	JLZYPLVYZZMXAJ-CCKFTAQKSA-N	429.567	2.710	30	40	IFEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	15609247	WQQHAUYSEHFUGO-UHFFFAOYSA-N	433.555	2.703	30	40	IFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F	20219244	SDHVIGFJKFCTKZ-HXUWFJFHSA-N	426.444	2.737	30	40	IFEB	
CCOC(=O)COc1cc(Br)c(/C=C2/S/C(=N/C)N(C)C2=O)cc1OC	408928729	DZCHVOZLHXLKPV-AEVILUGTSA-N	443.319	2.932	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	15894377	TZDPRWVTSHKPBH-HTXRYDERSA-N	438.571	2.886	30	40	IFEB	
Cc1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1	100141224	HJLSSNFQKGUNEQ-JJIBRWJFSA-N	427.574	2.721	30	40	IFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309344	UEWBWULYZSJARA-YTCPRFGJSA-N	430.551	2.984	30	40	IFEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315303	UZQYWUMCLOYHFA-RRQHQGNBSA-N	432.542	2.708	30	40	IFEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O[N+](=O)[O-])CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118921738	RJAUVGPQRJIERL-CRKISCSPSA-N	433.501	2.999	30	40	IFEB	
COc1cccc(/C=N\Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c1O	408719378	LXRPUAOSUPZMPG-QRVIBDJDSA-N	439.451	2.751	30	40	IFEB	
CCOC(=O)COc1c(Br)cc(/C=N/n2c(C)nnc2S)cc1OCC	408869975	RKWYQXXHZGOWIL-QGMBQPNBSA-N	443.323	2.861	30	40	IFEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc(F)cc1	9375052	DSYUUQGXLGSBKQ-JBCNATCCSA-N	440.471	2.675	30	40	IFEB	
Cc1ccc(S(=O)(=O)N2CCCN(CCC(=O)Nc3ccc(C#N)cc3)CC2)cc1	13014675	XDYLXKUFKJNOIH-UHFFFAOYSA-N	426.542	2.592	30	40	IFEB	
C=CCOc1ccc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC	13618293	XHYYLLMFWGPQRY-YDRQLGOLSA-N	425.553	2.648	30	40	IFEB	
N#Cc1c(N2CCN(C(=O)C(=O)N3CCCC3)CC2)nc(-c2ccccc2)c2c1CCCC2	13628644	DRAFBJRGBODPKR-UHFFFAOYSA-N	443.551	2.770	30	40	IFEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCCN(C)C	13684600	JQAIAHIADMKRBL-FQEVSTJZSA-N	426.517	2.576	30	40	IFEB	
C=C1CC[C@H]2[C@@H](CN3CCN(C(=O)c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C	20610708	AQKVTOZBUQIDGD-HULIKJOXSA-N	436.552	2.746	30	40	IFEB	biogenic
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)nnc1[C@H]1CCS(=O)(=O)C1	21999994	GIPZMXBSHPXIGJ-RYUDHWBXSA-N	442.513	2.764	30	40	IFEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	33936450	CMYOFWFVLMKEEQ-CCMJGWDWSA-N	443.496	2.967	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1	101305968	AEOHWAMJNNNITR-QNWGQDPCSA-N	434.514	2.678	30	40	IFEB	
C#CCOc1cccc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CCc3cnc[nH]3)c2=O)c1	604419329	TUROJCLNNMPNDM-HXUWFJFHSA-N	435.480	2.535	30	40	IFEB	
COC(=O)[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1	1728176	CRGZVZQOSILHGM-PKOBYXMFSA-N	433.482	2.653	30	40	IFEB	
CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1	3248137	QCRWRTAVWHURPO-UHFFFAOYSA-N	447.538	2.592	30	40	IFEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1C	9123040	GXEJKGRQRAXWDU-HXUWFJFHSA-N	446.463	2.987	30	40	IFEB	
Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	26016686	DITYOMMZQYYFAV-UHFFFAOYSA-N	438.484	2.701	30	40	IFEB	
CCOC(=O)COc1ccccc1[C@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CC(C)(C)C2	818768	WGFYJVSZQIJCEV-GOSISDBHSA-N	429.469	2.729	30	40	IFEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	9447085	KYCPVKOQYVEDRL-UILQQNGXSA-N	440.468	2.948	30	40	IFEB	
COc1ccc(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9450151	GCYBWGDTYIVFQA-WLSHBCHJSA-N	446.550	2.548	30	40	IFEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1	43753771	PZWJJSKOXSLOOY-REHHDOPLSA-N	435.498	2.653	30	40	IFEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301913	BTQHSDWWVSSIBJ-YMYHBSLRSA-N	432.542	2.974	30	40	IFEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	101309624	OASJGAIEBFYNFZ-QLBCDJBKSA-N	434.583	2.523	30	40	IFEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317605	HZZIDQLHJPOTLG-QZDOXPCSSA-N	446.550	2.513	30	40	IFEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1	254797944	PZWJJSKOXSLOOY-GMLUQMLDSA-N	435.498	2.653	30	40	IFEB	
CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(CN(CCC#N)S(C)(=O)=O)o1	8430101	VCEHBXUONHWEFP-AQTBWJFISA-N	444.538	2.559	30	40	IFEB	
COc1ccccc1N1/C(=N/C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	9453300	MNYIMFIXJMNPHN-AEPNEWLMSA-N	430.551	2.929	30	40	IFEB	
C=CCN1C(=O)NC(=O)/C(=C2\C[C@@H](c3ccc(OC)c(OC)c3)N(c3ccccc3)N2)C1=O	9488240	LMWVMYFKPSBHDE-HGBKYHTQSA-N	448.479	2.678	30	40	IFEB