smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2OC)C1=O	2102073	DTZIPHXAKGKTSN-GBXCKJPGSA-N	431.492	3.056	30	40	IGEB	biogenic
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9007792	ZSUNUCCVMQFHFT-ZHHPLPSFSA-N	448.519	3.005	30	40	IGEB	
COc1cc(-n2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc(OC)c1OC	9937375	LMLAJROUSQMRBI-UHFFFAOYSA-N	443.459	3.098	30	40	IGEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCN(C)C)cc1	12565836	YTCOQULYCPUADV-COPMAWBXSA-N	426.542	3.217	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	13557285	ZTRTTYJMSJAMGC-MMCXBBQTSA-N	448.997	3.222	30	40	IGEB	
COc1cc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)ccc3O)cc2)nc(OC)n1	19648155	SZUVIIJGLWLYFU-SRZZPIQSSA-N	448.888	3.404	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nc2sccc2c1=O	32946318	SBXTWBYZNGPEIT-UHFFFAOYSA-N	440.550	3.267	30	40	IGEB	
CCN(CC)c1ccc(/C=N\N=C(N)/C(N)=N\N=C\c2ccc(N(CC)CC)cc2)cc1	33750412	DJQXAHHVHYDKCQ-HJVIKEODSA-N	434.592	3.461	30	40	IGEB	
CCN(CC)CCOc1ccc(CNC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1OC	40151670	KPSFIZYGDSJJDH-GOSISDBHSA-N	425.529	3.371	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCCC2)[C@H]1c1ccc2c(c1)OCO2)c1cccs1	96335815	MQTSAPCODGMLII-IBGZPJMESA-N	426.494	3.151	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309721	YHLYZPJSPLEYIQ-NZVZGCFPSA-N	439.002	3.168	30	40	IGEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1	102740788	FXSXRTOVPDGEKV-WOOAAIBNSA-N	439.903	3.388	30	40	IGEB	
N#Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)c1	139348312	WWCAQFSBORUTFG-UHFFFAOYSA-N	444.878	3.375	30	40	IGEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C1=O	409131864	YQIGDJOOFNJCBZ-MDWZMJQESA-N	443.681	3.123	30	40	IGEB	
C#CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c3ccccc3ccc21	9489663	LMBILVSNNJVXNF-IZHYLOQSSA-N	425.469	3.213	30	40	IGEB	
COc1ccccc1NC(=O)C/C(N)=N/OCC(=O)NC(c1ccccc1)c1ccccc1	9631070	YZMAPRGLBANMBN-UHFFFAOYSA-N	446.507	3.218	30	40	IGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccncc2)cc(OC)c1OC	18198223	QIICJGSABZLDQD-LHSJRXKWSA-N	433.468	3.115	30	40	IGEB	
C=CCNC(=O)NC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1	36189045	HCMNCLZFTVQJDG-UHFFFAOYSA-N	432.889	3.217	30	40	IGEB	
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)Cc1cccc(C#N)c1	58244893	JWNFMABBCYFMBL-UHFFFAOYSA-N	425.432	3.156	30	40	IGEB	
C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=Cc3cc(Br)ccc3N1[C@@H]2C(=O)C(C)(C)C	101232363	MDZHGXRGYUZIAU-BDXSIMOUSA-N	443.341	3.436	30	40	IGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312424	UKXCFPALOBRUHN-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccn1	170181714	SFIUGLDVHGUDOC-LJQANCHMSA-N	425.441	3.383	30	40	IGEB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222657182	FQQKMRSOZLDYIW-UHFFFAOYSA-N	427.526	3.194	30	40	IGEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCC(=O)O	408794355	IWEBENCSTZACKH-NRFANRHFSA-N	449.459	3.290	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)OC	408858042	RMELXEJUSCEIRP-DEDYPNTBSA-N	448.475	3.250	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OC	409408083	PBCKLUKZBISDJO-WTTBSCSTSA-N	439.693	3.261	30	40	IGEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC	2184010	KCSDRBJXFNXQAM-VGOFMYFVSA-N	442.287	3.232	30	40	IGEB	
O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccc(F)cc1	8690527	CQOXCZKMLKPADL-UHFFFAOYSA-O	430.406	3.283	30	40	IGEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1OC	8844472	YVSJHCINNSHLCL-UHFFFAOYSA-N	436.443	3.332	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	9043889	VHACWMXCDBRRNE-JBCNATCCSA-N	442.512	3.450	30	40	IGEB	
N#CCSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1	9111745	STHZNBNEGKAAGD-UHFFFAOYSA-N	425.539	3.334	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1cc(OC)ccc1OC	9271653	YSBRVJOOXLAAAE-NHFXJNLRSA-N	428.485	3.060	30	40	IGEB	
CCOC(=O)C1=C(CSc2nc(C)cc(C(F)(F)F)c2C#N)NC(=O)N[C@H]1CC	12522294	UJPPOCUUSUYOIT-LBPRGKRZSA-N	428.436	3.281	30	40	IGEB	
CC(C)c1nc(N2CCN(C(=O)CN3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	13627642	QPIDBOPWKKAROM-UHFFFAOYSA-N	439.604	3.062	30	40	IGEB	
C=CCN(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2c(s1)CCCC2	15968821	JGJZOHLNSHBXQX-OAHLLOKOSA-N	439.537	3.365	30	40	IGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)c1	19904648	KEOBWVIWYDOQCA-IBGZPJMESA-N	445.855	3.410	30	40	IGEB	
O=C1/C(=C/c2cccc(Cl)c2)Oc2c1ccc1c2CN(CCN2CCOCC2)CO1	22935611	ZHUWEXBYFPNDEU-BKUYFWCQSA-N	426.900	3.440	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309169	CWUJDFFLZLBUHN-ANUZPMASSA-N	444.578	3.238	30	40	IGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312420	UKXCFPALOBRUHN-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1	102749110	YWGYWQQWNDAYTC-WOOAAIBNSA-N	429.904	3.117	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1	409210220	IRFRSBYGRORDCP-STZFKDTASA-N	432.501	3.320	30	40	IGEB	
Cc1nc(-c2ccc(S(=O)(=O)N3CCC[C@@H](COc4cc(C#N)ccn4)C3)cc2)co1	1775972971	ICAMYAQKGBELLF-GOSISDBHSA-N	438.509	3.396	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1	3334209	IRYDSBAAKVSFFA-UHFFFAOYSA-N	445.544	3.223	30	40	IGEB	
Cn1nc([N+](=O)[O-])c([C@@H](C#N)c2nc3ccccc3n2Cc2ccccc2)c(Cl)c1=O	9097073	LIIWCGABZOBWOF-CQSZACIVSA-N	434.843	3.395	30	40	IGEB	
N#CC1(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CCCCC1	9984281	DUBGPXDNUMVVGM-UHFFFAOYSA-N	429.480	3.434	30	40	IGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](CC)(c3ccc(F)cc3)C2=O)c(OC)c1	12849366	YLSZDCOXKCEXMF-NTKDMRAZSA-N	442.487	3.160	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cccc2C)cc1	32505732	BRFIPQLPJQRVHD-HFXWAVGVSA-N	428.579	3.456	30	40	IGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4ccccc4F)CC3)C(=O)O[C@@H]1C2	61997025	NTIBRLUAJIGIPI-JIAZJEIESA-N	428.548	3.475	30	40	IGEB	biogenic
Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314707	POIAHPXMURGOAB-SJYAKKJOSA-N	432.542	3.368	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC	102721500	QHHRXBGWJGHALY-MRJHHRETSA-N	425.481	3.470	30	40	IGEB	
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Br)cc1	224732655	IAOIHDJPENPUEH-UHFFFAOYSA-N	437.315	3.274	30	40	IGEB	
CC1(C)CC(=O)[C@@H]([C@H](c2ccccc2OCC#N)[C@H]2C(=O)CC(C)(C)C[C@H]2O)[C@@H](O)C1	408812214	CSISCWPDOKANKQ-HRDCVNSMSA-N	427.541	3.405	30	40	IGEB	
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)c2ccccc21	409121173	WUORQRNVZPJCMO-LDADJPATSA-N	445.500	3.123	30	40	IGEB	
N#Cc1ccccc1-c1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)o1	409216912	MIABPKLANFKJIA-YBFXNURJSA-N	430.395	3.489	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1	10452551	RYNMQOJUMMBOHJ-UHFFFAOYSA-N	431.517	3.372	30	40	IGEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](CC)(c3ccc(F)cc3)C2=O)c(OC)c1	12849372	YLSZDCOXKCEXMF-CYFREDJKSA-N	442.487	3.160	30	40	IGEB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccn3)o2)c(C#N)c1C	13566173	QOOKNKHVPMNWAX-UHFFFAOYSA-N	429.483	3.281	30	40	IGEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	14133222	OJEJZGLZTSFAIW-UHFFFAOYSA-N	449.580	3.484	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(F)c2)cc1OC	18200695	DYCIVBNLVWBJBW-LHSJRXKWSA-N	435.459	3.432	30	40	IGEB	
COC1(OC)[C@@H](/C=C/c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC	19944875	UHQVHKNFNDMQKB-RJCGUJTNSA-N	443.521	3.044	30	40	IGEB	
N#Cc1ccc(NC[C@H]2CC[C@]3(COCCN(Cc4cc(O)cc(Cl)c4)C3)O2)nc1	306134679	NVFDRUFVUSJUJU-IRLDBZIGSA-N	428.920	3.174	30	40	IGEB	
CC(C)(C)OC(=O)N1C(=O)C2(CCOCC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	382630409	ACKWOBQZHZBSJJ-UHFFFAOYSA-N	429.322	3.316	30	40	IGEB	
CCOc1cc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3cccc(Cl)c3)S2)ccc1O	2739414	HFNKRPAMILIUEE-CBVHTYNASA-N	446.916	3.395	30	40	IGEB	
CCOC(=O)c1csc(/N=C(\O)CSc2nnnn2-c2ccc(OCC)cc2)n1	6551430	LDHXKFCUXWELEW-UHFFFAOYSA-N	434.503	3.075	30	40	IGEB	
COc1ccc(/C(C)=N\N=C2\NC(=O)C[C@H](C(=O)Nc3ccccc3OC)S2)cc1F	9059206	PVTNLURNMQIDGW-BGYGTFJPSA-N	444.488	3.183	30	40	IGEB	
O=C1N/C(=N\N=C2/S[C@H](CC(=O)c3ccccc3)C(=O)N2Cc2ccco2)CS1	12580101	DYIIUZNCITVYSY-VGLIXDPASA-N	428.495	3.123	30	40	IGEB	
CC[C@H](OC(=O)[C@H](CCSC)NC(C)=O)C(=O)Nc1sc2c(c1C#N)CCCC2	15188049	OWZFTXPIJNSVIY-HOTGVXAUSA-N	437.587	3.017	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)c(OC)c1	18062838	FYVUOMABKFKUCF-IBGZPJMESA-N	445.855	3.410	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32635156	OXYXPTVQJRWOOT-DXNFXHBHSA-N	445.404	3.487	30	40	IGEB	
COc1ccc(/N=C2/S[C@@H](C(=O)O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1	100129445	BWEUGDHJEHSBDW-KHOFPDMRSA-N	430.482	3.319	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c(C)cc(C)cc21	100893811	FZUYGYOEQCTODE-DQRAZIAOSA-N	429.567	3.497	30	40	IGEB	
COc1cc([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	222321245	RSJWSARTQZSJNS-OHHHVLHZSA-N	433.420	3.250	30	40	IGEB	
COC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)C1=O	409000040	WRZPILKLQZWEFX-WQRHYEAKSA-N	426.856	3.318	30	40	IGEB	
N#C[C@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1cccc(Cl)c1	2414525	JNLMQMVXSPHMQK-GOSISDBHSA-N	428.901	3.158	30	40	IGEB	
CCOC(=O)[C@@]1(C)/C(=N\Nc2ccc(Br)cc2)C(=O)C(=O)N1c1ccccc1	8426690	OUMXCNAAIXNAJB-AKWGVZKHSA-N	444.285	3.155	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	9453193	PPDRJLDYGLREHR-AWBIDYJKSA-N	438.933	3.323	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCO)cc1	11914612	MZEXGXQXOKDFSS-OAQYLSRUSA-N	425.481	3.301	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccco1	13127493	ZQQKLZBMSAVRLZ-NRFANRHFSA-N	440.496	3.361	30	40	IGEB	
O=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	20503142	KXUFELAJPQOZGE-NDENLUEZSA-N	449.334	3.425	30	40	IGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24192935	ZYPDPKXZNZXDSU-SANMLTNESA-N	447.535	3.127	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OC)c1	27020912	SGEAMLWTVLFEAV-NRFANRHFSA-N	439.464	3.081	30	40	IGEB	
C=CCN1C[C@@H](C(=O)N2CCC[C@@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)CC1=O	72390183	BZPBOTFJDJGHOH-KGLIPLIRSA-N	436.434	3.291	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1	102557127	NWOGLEZMEFCIPN-JBCNATCCSA-N	439.464	3.034	30	40	IGEB	
CC(C)(C)c1cc(C(=O)C[n+]2ccc(C(=O)NCCCO)cc2)cc(C(C)(C)C)c1O	1951260	YXVYDJPZSJKYRA-UHFFFAOYSA-O	427.565	3.270	30	40	IGEB	
CCOC(=O)[C@](O)(c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(OC)c1)C(F)(F)F	2271191	YVFLGCTWLZJSED-ZICLHRSZSA-N	442.346	3.373	30	40	IGEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccc(Cl)cc1	6237891	QPRYKRULMUCXBD-INIZCTEOSA-N	434.905	3.215	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1Cl	9065593	QMEOOQIPEYGOSJ-LFVOPCPISA-N	432.879	3.471	30	40	IGEB	
C=C(C)c1cccc(C(C)(C)NC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1	13163605	QZAJRENNNFCKMW-UHFFFAOYSA-N	447.539	3.281	30	40	IGEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1C(N)=O	19633705	ZBWLYMBYGIOCTK-UHFFFAOYSA-N	441.488	3.012	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	20029096	YTSGDNAVUVXJEX-CYFNAFFESA-N	427.497	3.261	30	40	IGEB	
CC(C)c1n[nH]c(/N=C(\O)CNC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1	72401864	XJWBTPBEWMSUDV-UHFFFAOYSA-N	440.335	3.355	30	40	IGEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)c1	222824797	ANLXNIZECABOOF-UHFFFAOYSA-N	433.917	3.404	30	40	IGEB	
C#CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC	408812193	CNMLJRUYBWOEKD-UDWIEESQSA-N	437.315	3.091	30	40	IGEB	
CC(=O)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409283705	SOQNWDJMHROBSC-UHFFFAOYSA-N	445.229	3.183	30	40	IGEB	
NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2ccc(C(=O)c3ccccc3)cc2)C1=O	8658675	WGSUDUNZTHOVQJ-QOMWVZHYSA-N	427.489	3.176	30	40	IGEB	
CC(C)CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)cc2C1=O	8735067	JWBBNTGVFNWFDP-HNNXBMFYSA-N	433.464	3.384	30	40	IGEB	
O=C(O)CN1C(=O)/C(=C2\S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)c2ccccc21	8763303	VQOCARISTJXBNL-NXVVXOECSA-N	447.394	3.398	30	40	IGEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1)S(C)(=O)=O	10060239	RFLGNQAYAJTIOU-UHFFFAOYSA-N	429.542	3.277	30	40	IGEB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)C1=O	12233979	IJXMQVSUUQVNOF-RUZDIDTESA-N	444.535	3.126	30	40	IGEB	
C=C(C)CN(CC)C(=O)c1ccc2c(=O)n3c(nc2c1)CCN(Cc1ccccc1)CC3	19526137	YKFUDBDSCGERGK-UHFFFAOYSA-N	430.552	3.493	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	19631946	URANUTUBYNJBMT-UQIDSAAFSA-N	440.540	3.319	30	40	IGEB	
N#Cc1c(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cn2ccccc12	24528802	TUBZVJGZMFTGSQ-UHFFFAOYSA-N	448.470	3.336	30	40	IGEB	
N#CC1(NC(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)CCCCCC1	24773506	IWMKPSIKKUJMPO-UHFFFAOYSA-N	425.529	3.085	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cnccn1	2265020	DDXIEPUBDBFPAI-UHFFFAOYSA-N	431.319	3.414	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1	6599817	FBKGVTOGKHEETE-KYAFNBKBSA-N	441.509	3.462	30	40	IGEB	
COc1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCC3)n2C[C@@H]2CCCO2)cc1	8923920	WIWLFAWFXCDISE-SFHVURJKSA-N	441.557	3.177	30	40	IGEB	
COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@H]21	9273064	FAOLRONXWSQNSX-XJTUCQONSA-N	432.476	3.344	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F	9471299	FIGVHKPIFIWXJL-FQEVSTJZSA-N	427.428	3.212	30	40	IGEB	
COc1cc(C#N)cc(Cl)c1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	13072489	KBRGZKASDFVQBD-UHFFFAOYSA-N	449.916	3.022	30	40	IGEB	
COc1ccc(CCNc2oc(-c3cc(S(=O)(=O)N(C)C)c(C)o3)nc2C#N)cc1	40287195	IROZDYARCSSYCL-UHFFFAOYSA-N	430.486	3.028	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)c1OC	102715662	BSWQAWGPIBCPPP-MRJHHRETSA-N	438.524	3.386	30	40	IGEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc([N+](=O)[O-])cc1	409404842	MNMSZGQAMCQEPP-SNHGZMDHSA-N	447.447	3.323	30	40	IGEB	
COc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)c([N+](=O)[O-])c1	409410116	YZNIVCVACJUQJR-LATRNWQMSA-N	434.452	3.152	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1ccc(C#N)cc1	3262323	OBZCTWHZGTVKJI-UHFFFAOYSA-N	428.510	3.489	30	40	IGEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(SC)cc1)C1=C(N2)c2ccccc2C1=O	3646330	BRXWDZHOUOSVCD-QGZVFWFLSA-N	447.516	3.070	30	40	IGEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nc3c(C)cccn23)=C(O)C(=O)N1CCN(C)C	9046862	RVQAHHXMLRPSTP-OAQYLSRUSA-N	448.523	3.100	30	40	IGEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc(OC)c1O	9428418	HLDXSQDLEKOCEK-DHDCSXOGSA-N	442.855	3.458	30	40	IGEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	9436776	JUOPEUGSOPBTQI-JOCHJYFZSA-N	444.443	3.337	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1	12412973	SSKVTBHYWJLZNR-LLJLJFOGSA-N	449.503	3.497	30	40	IGEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)cc1	13116471	JSILCCAFIJDMKA-MLSMKVKPSA-N	427.482	3.404	30	40	IGEB	
COc1cc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O	18197614	AJONZHVWKWGNKI-MLCYQJTMSA-N	439.453	3.378	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccc(F)cc1	20310186	DRHFJCBEQIWHLX-OAQYLSRUSA-N	442.487	3.460	30	40	IGEB	
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OCc1ccccc1	27551971	LOSSSFIFESMPLV-YPKZHZFPSA-N	427.482	3.061	30	40	IGEB	
Cc1nn(-c2ccccc2)c(CSc2nnc(N3CCOCC3)n2CC(C)C)c1C#N	27845523	HGILPGWWPXONRW-UHFFFAOYSA-N	437.573	3.429	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	101317323	NEGZNXYYZBCJGG-ZWTLYLSISA-N	438.933	3.323	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1F	102737126	GYZCPPIMUWDSMO-WOOAAIBNSA-N	425.416	3.136	30	40	IGEB	
COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC(N)=O	408859484	USDVUBLNXLCLIH-MFOYZWKCSA-N	431.901	3.413	30	40	IGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c([N+](=O)[O-])cc1OC	409299736	UZCPKBQOMWOALL-UHFFFAOYSA-N	447.245	3.275	30	40	IGEB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccncc3)o2)c(C#N)c1C	8430414	NLCYXOPDBUWPBC-UHFFFAOYSA-N	429.483	3.281	30	40	IGEB	
CCOc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1OCC(=O)N1CCOCC1	9119344	HBEKADQQKYOWGK-PCLIKHOPSA-N	434.496	3.317	30	40	IGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1)C1CC1	9579783	PPKUJTPEJZWDCA-DQBSXFRDSA-N	428.535	3.490	30	40	IGEB	
Cc1cc(C)c(NC(=O)/C=N/OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c(Cl)c1	12528879	SPIQBAPZGIGJAB-LIMNOBDPSA-N	448.932	3.186	30	40	IGEB	
C=CCOc1ccc(/C=C/C(=O)N(CCOC)Cc2nc3ccccc3c(=O)[nH]2)cc1OC	12755060	WGOKWILWCGYSOM-ZRDIBKRKSA-N	449.507	3.185	30	40	IGEB	
C=CCN1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccc(OC)cc2)CC1	22929510	UDDBYQGWTPAQOY-JOCHJYFZSA-N	438.963	3.276	30	40	IGEB	
CCC(=O)ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]	100931266	GPUOCEWKVUZMEV-UHFFFAOYSA-N	431.273	3.005	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)cc1	409299811	SCHPCZDAWJIGCV-GFCCVEGCSA-N	444.285	3.456	30	40	IGEB	
N#Cc1c(NC(=O)CSc2sc3c(O)nc(=O)[nH]c3c2C#N)sc2c1CCCC2	12363352	MEAGOQMHWWIUDP-UHFFFAOYSA-N	443.535	3.105	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@]12C(=O)N(CC)c1ccccc12	20676969	IHLWEECJAMKYIS-HWRSSNJWSA-N	448.475	3.048	30	40	IGEB	
COc1ccc(Br)c(C(=O)NCC2CCN(c3ncccc3C#N)CC2)c1	70929378	RRJARRUWHWCDQS-UHFFFAOYSA-N	429.318	3.371	30	40	IGEB	
C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)c2ccccn2)CC1	72345338	CAUICSRRNWEGDE-UHFFFAOYSA-N	441.535	3.306	30	40	IGEB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	2796964	ODGMOVPXAFHYCJ-HXUWFJFHSA-N	425.485	3.058	30	40	IGEB	
C#CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O	6973851	YJNZEUKXMWUXSJ-VBKFSLOCSA-N	439.265	3.436	30	40	IGEB	
CCCCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3ccccc3nc21	9222207	KQGRPDFYUJLEOD-XAYXJRQQSA-N	441.491	3.461	30	40	IGEB	
COc1cc(Br)c(S(=O)(=O)N(C)Cc2ccccc2C#N)cc1OC	11091917	PULJDGKCBDPNSA-UHFFFAOYSA-N	425.304	3.159	30	40	IGEB	
C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	13137155	JDMPAHJRGJIQFM-UHFFFAOYSA-N	446.573	3.418	30	40	IGEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2Cc2cccnc2)c1	13690817	GCRYYMMDJCPRKA-OAQYLSRUSA-N	432.480	3.219	30	40	IGEB	
Cc1ccc(N2CN(CC(=O)Nc3cccc(C#N)c3)S(=O)(=O)c3cccnc32)cc1	49411480	OFLSATTVOMFHIU-UHFFFAOYSA-N	433.493	3.000	30	40	IGEB	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cccc(OCc2ccc(F)cc2)c1	84715030	ILIBPDODKPHDEG-QGZVFWFLSA-N	431.471	3.417	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C	101310013	BGHJBKNYFRFPBZ-PMVAWCHQSA-N	444.578	3.156	30	40	IGEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311081	ISENVSQBVQMUBI-NKTAYWHGSA-N	426.869	3.370	30	40	IGEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4cccc(I)c4)cnc3c2c1	2274621	INEYIZIODMAVRM-ZVBGSRNCSA-N	444.232	3.373	30	40	IGEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C)c1ccc(Br)cc1	8934429	QCEOBYGMCYJMMV-FSJBWODESA-N	447.337	3.068	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	9453182	PPDRJLDYGLREHR-HJBZLIQNSA-N	438.933	3.323	30	40	IGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9580811	XWWZNORSVQBVRM-JGNZBCPXSA-N	442.562	3.123	30	40	IGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1Br	14132819	AMAOWKAQWOFOMG-RVDMUPIBSA-N	439.265	3.436	30	40	IGEB	
N#Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(F)cc(F)cc3s2)cc1	22998583	CVOCBPWCRBXZMP-UHFFFAOYSA-N	428.464	3.425	30	40	IGEB	
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(F)cc2)OCO3)C1	8964494	SULZKVHSVVGWNR-RMKNXTFCSA-N	442.463	3.135	30	40	IGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1	13689767	PYWNYIRMLIONOY-HXUWFJFHSA-N	436.443	3.094	30	40	IGEB	
CC(C)c1ccc(OCc2nnc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)n2N)cc1	22017528	LPVVMPVJYWJNRE-YCRPNKLZSA-N	430.578	3.229	30	40	IGEB	
COc1ccc(OC)c([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)c1	22607071	OJLCAFVCTGNRSO-IBGZPJMESA-N	436.512	3.342	30	40	IGEB	
C=CCc1cc(CNC(=O)c2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)cc(OC)c1OC	95392973	SUEPNBCQUIRGKB-IAGOWNOFSA-N	425.529	3.371	30	40	IGEB	
CC(C)c1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101316598	PHAVHLGHBJWGIA-SFEJASTKSA-N	444.578	3.490	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	102606830	PAJRKAGTNUDLCR-FBILQTODSA-N	438.933	3.323	30	40	IGEB	
N#C[C@]1(C(N)=O)[C@H](c2ccncc2)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21	103029645	LYSAZYLDALIYIT-ICLZECGLSA-N	438.462	3.467	30	40	IGEB	
CCOC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1=O	223176340	WHYKDYYAZARBJQ-MOSHPQCFSA-N	436.464	3.063	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S	2251219	MNDAOMDACPYEAR-BOPFTXTBSA-N	428.583	3.189	30	40	IGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(F)c(Cl)c3)S2)cc1	9716220	WOAHYFJMTXNLEF-CPHRPENTSA-N	434.880	3.438	30	40	IGEB	
C=CCc1ccc(OC[C@H](O)CSc2nnnn2-c2cc(C)ccc2OC)c(OC)c1	12882543	ZGGOQBYSAUSACP-KRWDZBQOSA-N	442.541	3.248	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(O)c(OC)c2)cc1	19153195	BXZPWPOCKFPHRO-UWJYYQICSA-N	439.464	3.167	30	40	IGEB	
COc1ccccc1N1/C(=N\C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	102712715	CJZXTCPYFKOKRP-NSUIDEHESA-N	444.578	3.320	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2Cc2cccnc2)cc1	102740750	LELAYCJAXFHOQB-MRJHHRETSA-N	432.480	3.062	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@H]1C(=O)NC(=O)N(c2cccc(C)c2)C1=O	408530860	FYCRSSFRHHHMLT-AWEZNQCLSA-N	430.258	3.368	30	40	IGEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)OC)c3ccc(Br)cc23)C1=O	409135276	UDOWJFVUNKPCRK-CHHVJCJISA-N	433.283	3.246	30	40	IGEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1)Nc1ccccc1F	409345135	KPGBCROFIHQTKS-UHFFFAOYSA-N	432.411	3.141	30	40	IGEB	
O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)N[C@H]1CCCc2ccccc21	3297053	KPHXFNBZRBVAOG-HGZMWJMZSA-N	438.446	3.081	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1	8996902	NNMPZYSEJPKTOD-HOGKFDNTSA-N	437.540	3.135	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nnc12	9283820	QHRWSFWWQGJBDA-UHFFFAOYSA-N	431.521	3.450	30	40	IGEB	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1	9362768	WJGQJIXDKNJNQZ-GOSISDBHSA-N	443.297	3.164	30	40	IGEB	
CC1CCC(C#N)(N(C)C(=O)COC(=O)c2ccc(CSc3ncn[nH]3)cc2)CC1	9493083	VXPMPOXEUXVSSI-UHFFFAOYSA-N	427.530	3.185	30	40	IGEB	
N#Cc1ccsc1NC(=O)CCN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	9663514	HEZRUNLTPPCUBV-UHFFFAOYSA-N	426.498	3.028	30	40	IGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccnc2)cc(OC)c1OC	18198892	AVLSUDFNWBYPQE-DJJJIMSYSA-N	448.479	3.494	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	18251428	FEDYFLLBGGSUMK-MMCXBBQTSA-N	432.542	3.056	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C	54333068	BOTQSSAUYJPBTM-GEVVKUKMSA-N	437.631	3.489	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1	102500782	RTAIETSIFUKUBK-IAMBOQNYSA-N	448.523	3.025	30	40	IGEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1	222669744	IFRNEQFIWCGMCK-UHFFFAOYSA-N	435.505	3.396	30	40	IGEB	
COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OC(C)=O	409293572	YYBFVVIOJFMPGD-UHFFFAOYSA-N	430.258	3.284	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(-c2ccc([N+](=O)[O-])cn2)c2ccccc12	409408385	QGFOZBAUGLCASN-MFRYECHYSA-N	427.420	3.075	30	40	IGEB	
CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nnc(SCC#N)n3c2c1	575616671	XNLSWDGDMSXROE-AWEZNQCLSA-N	426.546	3.234	30	40	IGEB	
CN(C)c1ccc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3ccccc3Cl)S2)cc1	8974229	SONYEJHECFQDAQ-QQZPLFJDSA-N	429.933	3.356	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccco1	9184831	XCJBTYAJQJGWHB-PGVNHDJNSA-N	436.512	3.389	30	40	IGEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCOC	9431997	QQILPPMKGAEUJY-VWLOTQADSA-N	430.460	3.062	30	40	IGEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2cc(Cl)ccc2Cl)C1=O	12275893	FGZVWNASXGEFHN-STZFKDTASA-N	437.268	3.160	30	40	IGEB	
CC(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)N(CC#N)c1ccc(Br)cc12	13635573	LPKFFUBYMXMZFV-QFIPXVFZSA-N	449.308	3.449	30	40	IGEB	
O=C(Cc1noc2ccccc12)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	24177703	RUEZPLUBUOWBQH-UHFFFAOYSA-N	426.498	3.260	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101306571	VBZKAYQKUNDJPT-QNWGQDPCSA-N	434.970	3.180	30	40	IGEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	102169359	GEUHYAMTUJHIOC-HOGKFDNTSA-N	437.540	3.408	30	40	IGEB	
COc1ccc(-c2nc(SCC(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)[nH]c(=O)c2C#N)cc1	105711794	XUUMQOVWJHJGNB-ILXVDBEPSA-N	438.553	3.350	30	40	IGEB	
CCOC(=O)c1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1	408742936	UHHLSURNIGDXPK-RSFOSLOZSA-N	429.885	3.283	30	40	IGEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)OC	408984415	QSYYLVNHMCFRPG-ZHZULCJRSA-N	448.475	3.196	30	40	IGEB	
CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(OCC(=O)O)c1	409406611	RFLAPWPWXUZJLE-UHFFFAOYSA-N	442.475	3.475	30	40	IGEB	
C[C@]12CCC(=O)C=C1C[C@@](C)(C(=O)O)[C@@H]1[C@H]3CC[C@@](O)(CCCC(=O)O)[C@@]3(C)C[C@@H]3O[C@@]312	1570007888	FBBSIFUWNZFOIK-KEAGXJLISA-N	446.540	3.336	30	40	IGEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2)s1	9110021	GGBACNPDKNSMJR-SFHVURJKSA-N	435.461	3.401	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2Cl)cc1	9464855	YNHPHWGWKMPROY-HXUWFJFHSA-N	445.899	3.326	30	40	IGEB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(OC)c(F)c3)S2)cc1	13942200	UEEVZRJUSMLLGA-SAMQYFKISA-N	444.488	3.183	30	40	IGEB	
NC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1	15013611	ZNSVGYQTWKGMAU-BPNJFPKKSA-N	437.521	3.334	30	40	IGEB	
COC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O	17101282	CDWMOKVIGZULOL-XDJZYPBNSA-N	437.451	3.223	30	40	IGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccccc4)n(Cc4ccco4)c3nc12	101089135	YXHKFUOUWIEEHN-SLMZUGIISA-N	435.443	3.212	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309188	RTTLTPADKIEKHX-ANUZPMASSA-N	444.578	3.238	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCOC)cc1	102798339	CMIRMBRHWMNWOL-JBCNATCCSA-N	425.481	3.470	30	40	IGEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1	409056551	RWFINLLBALRXJH-QNGOZBTKSA-N	434.517	3.409	30	40	IGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC#N	409291157	CDFBSPUPFMRNKQ-UHFFFAOYSA-N	427.258	3.261	30	40	IGEB	
CCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	9489353	SOUXXVSIWXZFKF-LJQANCHMSA-N	437.540	3.464	30	40	IGEB	
CS(=O)(=O)N(Cc1ccccc1)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21	13479824	MTHIUEDEPMWVES-LJQANCHMSA-N	436.533	3.259	30	40	IGEB	
Cc1ccc(Nc2nc3nonc3nc2N/N=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1	59442804	LCOOXVRYAJMZAB-SRZZPIQSSA-N	433.432	3.485	30	40	IGEB	
CC1(C)Cc2c(C#N)c(OCC(=O)NCCc3ccccc3)nc(N3CCCC3)c2CO1	71281727	SEFRNHYGUYCSOJ-UHFFFAOYSA-N	434.540	3.142	30	40	IGEB	
COc1ccc(CN2/C(=N\C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	103730955	QOEXACSQKLJJPO-QZDOXPCSSA-N	436.599	3.263	30	40	IGEB	
CC1(C)CC(=O)[C@@H]([C@H](c2ccccc2OCC#N)[C@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@@H](O)C1	408812215	CSISCWPDOKANKQ-KJYLGWKASA-N	427.541	3.405	30	40	IGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1	1431774	VDAQUSVMOXSOLC-QQMNAOGKSA-N	435.476	3.194	30	40	IGEB	
CCOc1cc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3cccc(Cl)c3)S2)ccc1O	2739416	HFNKRPAMILIUEE-ZTBJCTOSSA-N	446.916	3.395	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1	4766471	IMORRHUVPGWUQI-VIZZQPHQSA-N	427.497	3.260	30	40	IGEB	
CNS(=O)(=O)c1ccc(/C=[N+](\[O-])[C@@H]2N(Cc3ccccc3)C(=S)SC2(C)C)cc1	13756289	JFKRQKRKKFXDEQ-PVFDWLMNSA-N	449.623	3.163	30	40	IGEB	
N/C(=N\N=C\c1cccs1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	96167275	QAAFWTVWOCRMTO-VDLQQMNMSA-N	437.344	3.225	30	40	IGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OC	409024092	UZMSTQNAAFHESQ-XDHOZWIPSA-N	435.480	3.272	30	40	IGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)ccc1O	9272994	UGXPUNSVUNOWNT-OAQYLSRUSA-N	441.480	3.333	30	40	IGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1)C1CC1	9579789	PPKUJTPEJZWDCA-ZSBAHVMLSA-N	428.535	3.490	30	40	IGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cc1	11982100	XFWGDMDQLJTXOW-UHFFFAOYSA-N	437.901	3.323	30	40	IGEB	
N#Cc1c(CCCNC(=O)c2cc(-c3ccccc3)[nH]n2)nn(-c2ccc(F)cc2)c1N	25162937	MRRDUEOENHLPJW-UHFFFAOYSA-N	429.459	3.218	30	40	IGEB	
CCOC(=O)[C@H]1CSCCN1CC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1	31580677	RDPIDUGBSBLELX-LJQANCHMSA-N	444.532	3.024	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cccc2C)cc1	32505726	BRFIPQLPJQRVHD-OEUUXRTASA-N	428.579	3.456	30	40	IGEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c1	34872510	IXYISXSKKSZEJK-QZTJIDSGSA-N	444.553	3.326	30	40	IGEB	
N#C[C@H](c1ccccc1)[C@H]1CCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1	72305318	ITQDBEGMFYSHLZ-RTBURBONSA-N	433.480	3.393	30	40	IGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102644121	AOBVSKMORSBCRR-FCQICNGXSA-N	427.478	3.135	30	40	IGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(F)c1	102929935	WSMSJXQTGNTNHM-ASBZNUFUSA-N	436.487	3.074	30	40	IGEB	
NC(=O)COc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2)NC1=O	408529634	JKLBHOIBMYXADY-DHDCSXOGSA-N	432.299	3.205	30	40	IGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccccc1	409407809	IADULFXDNAKGKT-YHDSQAASSA-N	430.460	3.446	30	40	IGEB	
COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1	902946	CEQCZNABXXVWSC-JOCHJYFZSA-N	441.480	3.248	30	40	IGEB	
COc1ccc(/C=N/n2c(C)nc3c([nH]c4ccc(Br)cc43)c2=O)cc1CO	2271282	BXQLWIQBCBFFGS-LSFURLLWSA-N	441.285	3.332	30	40	IGEB	
CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)C1	8318922	GIQMBZLBGSPKFI-KRWDZBQOSA-N	426.492	3.319	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2ccc(OC)c(OC)c2)cc1	9660438	YXNGFCLZJLXRTD-OYHNWAKOSA-N	433.468	3.115	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	13556134	YIVKTDFKESXFNS-HJBZLIQNSA-N	438.933	3.323	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl	20228257	UIHJWQKAXABDOV-HXUWFJFHSA-N	444.915	3.497	30	40	IGEB	
C=CCc1c(OCC(=O)Nc2cc(Cl)ccc2O)ccc2nc3n(c(=O)c12)CCC3	20717463	XNEGWXUFQQFQCX-UHFFFAOYSA-N	425.872	3.448	30	40	IGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc3c(c2)OCO3)c1	85412697	IPQJFEYXQULYNQ-UWJYYQICSA-N	437.448	3.181	30	40	IGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312431	VVSZHIHODIDMSU-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312987	WAYHRCKPJDJPOE-YMYHBSLRSA-N	432.542	3.287	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCOC)cc1	102798341	CMIRMBRHWMNWOL-MRJHHRETSA-N	425.481	3.470	30	40	IGEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccn1	170181710	GVEODQUOVVATSB-LJQANCHMSA-N	425.441	3.383	30	40	IGEB	
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1	409283091	QYSXPISKUWEZOL-GFCCVEGCSA-N	444.285	3.290	30	40	IGEB	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=S)NC[C@H]2CCCO2)cc1	8882234	PYVPQUGTGHYTHX-NZYROCMPSA-N	427.526	3.029	30	40	IGEB	
N#Cc1ccsc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1	9209073	ALSJHJGOAAZSGT-UHFFFAOYSA-N	436.584	3.310	30	40	IGEB	
Cc1ccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)c(C)c1	9619496	MTVQBDRBXUWTEC-QGZVFWFLSA-N	431.558	3.250	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@]12C(=O)N(CCC(C)C)c1ccccc12	14608313	HKANUNAWJJONJQ-MQNRADLISA-N	438.524	3.334	30	40	IGEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1O	18198427	LTJCANYACNBBEB-CMJOXMDJSA-N	448.479	3.425	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	19015541	SJKBCPGOUPECQJ-HSZRJFAPSA-N	426.520	3.473	30	40	IGEB	
C/N=C(/SC)N1CC[C@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)cc(Br)c(c23)C1	39293221	VLBCODYIXAKSOE-WHNCGBKWSA-N	439.375	3.332	30	40	IGEB	
COc1ccc(CNc2nnc(SCc3cc(O)n4ncc(C#N)c4n3)s2)cc1	40127807	OWTFJAYQMWTFED-UHFFFAOYSA-N	425.499	3.071	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21	100875722	SVFYZGQZVOPUIG-ATJXCDBQSA-N	427.551	3.022	30	40	IGEB	
CCO[C@]1(C)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O1	118916433	NJHZLTMLCXGLPG-XDPXOJGNSA-N	430.541	3.330	30	40	IGEB	
CC[C@@H](C)Oc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1	408600981	HZZQDAIGTIYEKK-UPMNJHNBSA-N	447.543	3.497	30	40	IGEB	
COC(=O)COc1ccccc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O	408793409	FICNJPIMIJWSAM-QDGHFPKDSA-N	426.450	3.170	30	40	IGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)cc1	408892825	CQIGJPCXBHLFNX-RCCKNPSSSA-N	430.507	3.075	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OCC)c1	4194228	FPNNMCBFQCCFTR-ORPRQENYSA-N	427.497	3.261	30	40	IGEB	
C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2CC(C)C)CCCC4)CC1	12409615	FEBARZCJAOCOHF-UHFFFAOYSA-N	445.658	3.175	30	40	IGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1	16741035	BUJNLMLLLXBFDB-IAOFPLEJSA-N	431.377	3.159	30	40	IGEB	
N#Cc1c(N2CCN(CC(=O)Nc3nccs3)CC2)nc(-c2ccccc2)c2c1CCC2	20591251	CKEIUCSFVMYTFW-UHFFFAOYSA-N	444.564	3.326	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	32634518	NEMMQWXSRBLPTH-RPKKRIRMSA-N	430.979	3.386	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	33412867	ICCKMRSNHSVWQU-MAUKXSAKSA-N	445.564	3.320	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	36638711	AFGULCOIOPSFKY-MHZLGRPESA-N	431.377	3.097	30	40	IGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(c4ccccc4F)CC3)C(=O)O[C@@H]1C2	61997026	NTIBRLUAJIGIPI-SKXAMRRESA-N	428.548	3.475	30	40	IGEB	biogenic
Cc1ccc(CN2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301861	PEVNBJAIGGSQJW-SJYAKKJOSA-N	448.997	3.488	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101305717	NAJFRVJBQFTDIR-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O	218470142	LNYLJCSFMLJTRF-AWEZNQCLSA-N	435.933	3.049	30	40	IGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1	408853804	SJALFXIZIASXHG-XMHGGMMESA-N	434.448	3.162	30	40	IGEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409329592	GLDDLFOLMIWXPI-MRXNPFEDSA-N	427.574	3.414	30	40	IGEB	
N#Cc1c(NC(=O)CN2CCC[C@@H]2C(=O)NCc2ccco2)sc2c1CCCCC2	27141629	WEDXYYXHYBXLQQ-GOSISDBHSA-N	426.542	3.201	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCCN(C)C)c1	102735365	IDPFOLOQFAFFJT-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=Nn2c(O)nc3ccccc3c2=O)c1C	409352559	ZQSTVWCOERLIQT-UHFFFAOYSA-N	433.424	3.309	30	40	IGEB	
Cc1ccc(C(=O)Oc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2[N+](=O)[O-])cc1	409407453	GAGRWCPUYPCHGO-CPLUKWAASA-N	445.431	3.263	30	40	IGEB	
C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1	4082737	RYOZWLXSSKAVIJ-SFHVURJKSA-N	443.507	3.301	30	40	IGEB	aggregator
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cc(C)ccc2C)CC1	8871156	DNJLSGNTFNCKMH-JOCHJYFZSA-N	449.580	3.427	30	40	IGEB	
Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(C#N)c(C)c1C	12608442	RHVFWEKOIYGAIS-UHFFFAOYSA-N	444.582	3.394	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc3c(cc21)OCCO3	101035384	AFBBSXOSXFBECY-VHXPQNKSSA-N	449.488	3.055	30	40	IGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccnc2)s1	102591630	FWQNXORLGXICFD-HDIDEKPKSA-N	434.477	3.191	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O	220541777	IXXCDNGEKPFZCX-HXUWFJFHSA-N	443.569	3.403	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)s1	223795398	XLPNCXGVUGQJHE-ZDUSSCGKSA-N	426.589	3.226	30	40	IGEB	
N#Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1	3260663	DYKSDBJGFBLEAW-QFIPXVFZSA-N	435.480	3.452	30	40	IGEB	
CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1ccc(OC)cc1)C2=O)C(=O)O	8876217	IQOBEVFBOJQNRA-MGKFQLLJSA-N	439.464	3.306	30	40	IGEB	biogenic
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1	11913810	ZIUPZKZIILUHHU-WMZOPIPTSA-N	449.887	3.245	30	40	IGEB	
C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12930037	PPKLEIOVNSQWJH-SFHVURJKSA-N	425.554	3.096	30	40	IGEB	
COc1cc(/C=N/OCC(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OC(F)F	20858599	XFTHFKKOWJJOBL-ZMOGYAJESA-N	435.427	3.122	30	40	IGEB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1sc2c(c1C#N)CCCC2	33404445	MLFPKMZXUYZQAB-SFHVURJKSA-N	429.567	3.214	30	40	IGEB	
COc1cc(Br)c(S(=O)(=O)/N=C(\O)c2ccc3c(c2)COC3)cc1OC	64790985	GNILQJANTBKPTG-UHFFFAOYSA-N	442.287	3.190	30	40	IGEB	
CC(C)OCCNC(=O)c1csc(Nc2cccc([C@@H]3CCCN(CC#N)C3)n2)n1	585293389	GJWLJGZTBBBHOW-MRXNPFEDSA-N	428.562	3.139	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	9510599	YWWNLTPTZDTSEL-VXAPJYQHSA-N	440.999	3.241	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2Cc2ccco2)n(C2CCCC2)c1C	11684230	HBUXXKGONIKOIL-UHFFFAOYSA-N	425.518	3.450	30	40	IGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c(C)n1	13689967	KZMRLBOOEHSXHU-FQEVSTJZSA-N	435.459	3.098	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	102596363	RBRCKTDDZIHRQD-SFEJASTKSA-N	428.579	3.307	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	102672823	RGFPZEQXRZASNX-RRQHQGNBSA-N	432.542	3.450	30	40	IGEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1	220217771	WAPCKGLQKFESCH-HNNXBMFYSA-N	434.514	3.062	30	40	IGEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@@H](C)S3)cc2)cc1Cl	12491379	LVXHMYBWLMEFSQ-HMASQMOLSA-N	437.930	3.358	30	40	IGEB	
CC(C)(C)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	13072248	HTFTXKRNVPOYGZ-UHFFFAOYSA-N	429.542	3.472	30	40	IGEB	
CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccccc2)c(Br)c1	35329817	XZAHCJQDTABNLC-SRZZPIQSSA-N	435.347	3.285	30	40	IGEB	
Cc1cc(C)nc(-n2nc(C)c(CC(=O)N[C@H](C#N)c3cnn(-c4ccccc4)c3)c2C)n1	89600714	DBQXTBYWSSLRDL-JOCHJYFZSA-N	440.511	3.005	30	40	IGEB	
Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	222374609	LNDAYNLSTVJQPA-UHFFFAOYSA-N	430.486	3.154	30	40	IGEB	
CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	245380323	WKLPLHUPPYUENY-LYCSZFELSA-N	445.641	3.428	30	40	IGEB	
C=CCN1CCN(C(=O)Cn2nc(C)nc2C)[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	257203113	AOSWXGKOSRRMNM-OAQYLSRUSA-N	449.580	3.092	30	40	IGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)c2ccccc21	9358346	VBUVFBDXXDEQHC-XMMPIXPASA-N	438.480	3.114	30	40	IGEB	
N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CCC2	10337431	PCKAQZODJSPHEE-UHFFFAOYSA-N	433.530	3.287	30	40	IGEB	
C=CCN1C[C@H](C(=O)N2CCCC[C@@H]2c2cc3nc(CC)cc(C(F)(F)F)n3n2)CC1=O	12230209	PZVMPQPYPPHZHR-RHSMWYFYSA-N	449.477	3.399	30	40	IGEB	
C=CCc1ccc(OC[C@H](O)Cn2nnc(-c3ccc(Br)cc3)n2)c(OC)c1	12950518	ROYUGIVIEXVIJX-QGZVFWFLSA-N	445.317	3.280	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	15609228	QOUHPNGZXPRNLF-UHFFFAOYSA-N	441.553	3.419	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ccccn3)CC2)n(Cc2ccc(F)cc2)c1C	23907949	UTSCTWQULKQPDA-UHFFFAOYSA-N	446.530	3.320	30	40	IGEB	
C=CC/N=C1/S[C@H](CC(=O)Nc2ccccc2C)C(=O)N1S(=O)(=O)c1ccccc1	102921451	SGYZFPFTRSDZOG-KHOFPDMRSA-N	443.550	3.199	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1O	408719513	MZJIUJQYJGSNLZ-FVXASDCFSA-N	431.286	3.085	30	40	IGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)O)c1	409300003	WOVCQAJYHHZJTJ-NSHDSACASA-N	430.258	3.202	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1nc(C)cs1	409346998	PBXVDGAWWPQSEQ-UHFFFAOYSA-N	442.570	3.198	30	40	IGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cnn1-c1ccccc1	4042114	HGDWZPLKFIHLJB-FQEVSTJZSA-N	436.537	3.382	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl)c1ccco1	9424649	HPDLCLUFXQWEBG-INIZCTEOSA-N	426.252	3.174	30	40	IGEB	
COc1ccc(/C=N/N2C(=O)CS/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	16711858	FNPSQRDJNDQLBZ-KRLZMICPSA-N	435.509	3.090	30	40	IGEB	
O=C1CS/C(=N/c2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)N1C[C@H]1CCCO1	19644408	FMSCZZLRDRPWAU-CPPSAXRGSA-N	446.401	3.369	30	40	IGEB	
Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N(C)CCC#N)[C@H]2c2cccs2)cc1	21867097	UZTIBKMOXJAIMK-UWJYYQICSA-N	425.510	3.066	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	32505804	RKKBSVSMJOQFIR-ZFUGZCFHSA-N	446.978	3.149	30	40	IGEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1ccc(Br)cc1)OCO3	35311344	XTLDLTCMYBQRBO-UHFFFAOYSA-N	439.269	3.440	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309710	IBBIXDSASPZANK-NKHGSCJASA-N	439.002	3.168	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)cc1	101310612	XQDZBBVZTVEXIK-ANUZPMASSA-N	444.578	3.156	30	40	IGEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(F)c1	225118830	IWKNIKAJDDYPIX-UHFFFAOYSA-N	439.461	3.019	30	40	IGEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)[C@@]2(O)[C@@H](OC)O1	230148946	QBTPSJBCRQLPLW-KCVCFLMFSA-N	438.904	3.119	30	40	IGEB	biogenic,in-vitro
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1Br	408903355	RLCGLVWRBBUVGA-YRNVUSSQSA-N	441.734	3.480	30	40	IGEB	
Cc1nn(-c2ccccc2)c2sc(C(=O)NN3CC(=O)C(c4ccccc4)=C3N)cc12	3216424	RTOBHOVWFPSPNN-UHFFFAOYSA-N	429.505	3.252	30	40	IGEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)c1	6134327	RVTQGYCRYRAIIR-NRFANRHFSA-N	432.480	3.345	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	9510443	JUCAMDKLPFKXHE-NHWLHPCLSA-N	426.972	3.246	30	40	IGEB	
N#Cc1cccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1	12900109	IVXUKOWXEXPBNO-UHFFFAOYSA-N	433.917	3.404	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(Br)cc2)cc1	15920078	KXZQJGKVTNVJPW-SFHVURJKSA-N	446.297	3.418	30	40	IGEB	
Cc1c(C(=O)NC2CCCCC2)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2	71889497	UIWDMJZRXYSBBB-UHFFFAOYSA-N	441.539	3.468	30	40	IGEB	
CCOC(=O)c1c(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)sc(C)c1C	408743147	ZMBCYKSALBBQPJ-MNUWJXFPSA-N	429.523	3.308	30	40	IGEB	
CCOc1cccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c1OCC(=O)O	1103863	CLROJIZATQBJAV-AUEPDCJTSA-N	427.482	3.081	30	40	IGEB	
COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O	4092444	AWTKRKZWZQHCAP-JHHKTYBCSA-N	425.510	3.471	30	40	IGEB	
CCOC(=O)/C(=C\c1cccc2ccccc12)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	8883168	RZHNRGVGPMCPDZ-ZHZULCJRSA-N	449.484	3.200	30	40	IGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cnn1-c1ccccc1	9236107	IPWZJFBKKCYLCR-JOCHJYFZSA-N	430.508	3.321	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	9451643	NEGZNXYYZBCJGG-HEBPFEOISA-N	438.933	3.323	30	40	IGEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OC)=C(C)N2	9781768	WIJCNLMUOHHSEO-INIZCTEOSA-N	429.498	3.070	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(=O)O)cc2)cc1OC	18198026	RDOFONSKUBGQBN-AOMKIAJQSA-N	446.463	3.409	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32635155	AFGULCOIOPSFKY-LIPKEOFVSA-N	431.377	3.097	30	40	IGEB	
N#Cc1ccc(CN(CC(F)(F)F)C(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1	40152016	KFUIQPVQLDCIFZ-UHFFFAOYSA-N	441.431	3.140	30	40	IGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1)C1CC1	9579786	PPKUJTPEJZWDCA-ZPTLURPKSA-N	428.535	3.490	30	40	IGEB	
NS(=O)(=O)c1ccc(N/N=C/C(Br)=C/c2ccccc2)c([N+](=O)[O-])c1	12561830	QXEBWAJQBSWBSG-DVHDXZMDSA-N	425.264	3.076	30	40	IGEB	
C[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccc(F)cc1	13039804	LQUSDGAPKBCTNP-MRXNPFEDSA-N	446.548	3.366	30	40	IGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F	13723837	CAXCSUBOFHBCCL-HXUWFJFHSA-N	437.475	3.041	30	40	IGEB	
Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(O[C@@H](C)C(=O)O)cc1	409405549	HSOVTPVNNXYNEH-IDRUFVAWSA-N	447.491	3.087	30	40	IGEB	
C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n1	8917387	LEVAXAKWNMRJEP-HNNXBMFYSA-N	437.974	3.238	30	40	IGEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C/c1cc(Br)ccc1O	9507823	TYOMZICGZKLEEF-UDWIEESQSA-N	439.331	3.235	30	40	IGEB	
COc1ccccc1C/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1	9540263	XALDZJUAQSDERI-QGZVFWFLSA-N	428.470	3.028	30	40	IGEB	
COc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc(Cl)c1OC	12812433	PDDPPRPUVCDLNM-UHFFFAOYSA-N	437.905	3.080	30	40	IGEB	
C[C@@H](OC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)C(=O)NC(=O)NC1CCCC1	15854115	MBWHCBJZJRBASB-HCRIHEDKSA-N	441.406	3.057	30	40	IGEB	
Nc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1	32594673	NXLYJTVYBBQKGU-BYXSLANXSA-N	435.431	3.238	30	40	IGEB	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	32986523	FTPCMJNQKPNTQE-HSZRJFAPSA-N	434.540	3.153	30	40	IGEB	
COCCCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100895795	FYWOFRNGMQDJBX-LRXSNBMBSA-N	446.550	3.393	30	40	IGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299123	BMTQJQDHCZXORC-GFGLJSBJSA-N	436.942	3.020	30	40	IGEB	
COc1cc(OC)c(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310079	PWLTVUOCYDOUHY-NCRQFPCZSA-N	446.978	3.005	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1	102884756	DZHLIGAWRMRJFY-MRJHHRETSA-N	440.496	3.123	30	40	IGEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N\NC(N)=S)CC[C@@]43C)[C@@H]1CC/C2=N\NC(N)=S	118918579	MEXIFKWHLHNKJI-AYCCSDJQSA-N	434.679	3.408	30	40	IGEB	
Brc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C\C=C\c2ccccc2)cc1	408721260	NRXIPDNLIUHOCF-LGCJVJRSSA-N	436.273	3.474	30	40	IGEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\NC(F)(F)C(F)(F)C(F)(F)F)CC1	409034732	NXZNTSKXSJZBSW-AQHIEDMUSA-N	431.312	3.061	30	40	IGEB	
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC	13942435	VANJERRDQNGKHN-XDHOZWIPSA-N	425.304	3.335	30	40	IGEB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	19629724	YIZDARRTKYQJSN-NRFANRHFSA-N	439.512	3.366	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32507545	YPXBTNLZXXQSRU-LFCDXNAJSA-N	436.477	3.377	30	40	IGEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N2C[C@H](C)O[C@H](C)C2)c1	32975525	IXYISXSKKSZEJK-HDICACEKSA-N	444.553	3.326	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(=O)OCC)cc2)cc1	90424017	VEIKWTTUTWYPCO-UHFFFAOYSA-N	428.510	3.478	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300518	AUAWAQRRTXSCDD-ZWTLYLSISA-N	438.933	3.323	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1OC	222350906	HURXVZKVZVQDDY-OOCPYQIPSA-N	445.313	3.243	30	40	IGEB	
N#CCOc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409410171	ZUVXIFRFCHETKP-FCIDVOKBSA-N	434.677	3.146	30	40	IGEB	
COc1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)c(OC)c1	2155415	PKLJTOPNHVPZRE-SCRDLHCBSA-N	446.507	3.050	30	40	IGEB	biogenic
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC(=O)NCc1ccco1	4167198	ANHRPXJSXCDUNL-UHFFFAOYSA-N	441.513	3.063	30	40	IGEB	aggregator
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	4374667	BKAQMQMZEMUUFK-JOCHJYFZSA-N	441.503	3.353	30	40	IGEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(OC)ccc3OC)ccc21	9166731	GFGWZATXKOOLLS-UHFFFAOYSA-N	446.525	3.442	30	40	IGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	9301881	WUKGXAQTFWADFN-KRWDZBQOSA-N	444.513	3.198	30	40	IGEB	
Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12	9336356	PGAHMBCHHURXPR-UHFFFAOYSA-N	437.504	3.133	30	40	IGEB	
Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1C	9782133	HVLBHAVAQQFEGA-VWLOTQADSA-N	430.508	3.051	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1	13898122	VGQORMLVZOSFTB-PLVXZXGYSA-N	444.538	3.265	30	40	IGEB	
C=CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)S(=O)(=O)c1ccc(C)c(C)c1	16045968	COOBDRCJJVGYQO-UHFFFAOYSA-N	433.486	3.036	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)O[C@@H](C)C3)[C@@H]1c1ccncc1	19861504	DYXWJCDPHQPLEQ-AOMKIAJQSA-N	435.524	3.325	30	40	IGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32635002	RYVCUHKWXFSFHT-YUZSZTEXSA-N	449.367	3.236	30	40	IGEB	
NC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1	100253492	ZNSVGYQTWKGMAU-WIYWHXHYSA-N	437.521	3.334	30	40	IGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100972545	VZDVPIQEGXVMJM-OLRQPGBRSA-N	447.513	3.029	30	40	IGEB	
COC(=O)CN1C(=O)N/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O	107685931	ZSPSCJXPKUCJMZ-CIAFOILYSA-N	441.443	3.356	30	40	IGEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1	220217700	WAPCKGLQKFESCH-OAHLLOKOSA-N	434.514	3.062	30	40	IGEB	
CC[C@H](Oc1ccccc1F)C(=O)N=C1C=CC(=[S@](=O)(O)Nc2nccs2)C=C1	409415989	OJOHIIXKPYJAMQ-INIZCTEOSA-N	435.502	3.490	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](COc3ncccc3C(F)(F)F)C2)cc1	1775969878	PWCRVIIFINPFNH-OAHLLOKOSA-N	425.432	3.452	30	40	IGEB	
CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@H]2c1ccc(O)cc1	4199884	DRNCGHOMGZPJMP-FQEVSTJZSA-N	443.503	3.491	30	40	IGEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(C)c2)CC1	8871148	ZHQUHFSWOYALRU-OAQYLSRUSA-N	435.553	3.119	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC)c(Br)c2)C(=O)NC1=S	408903708	WXTPEGUJODYQTR-UXBLZVDNSA-N	429.723	3.314	30	40	IGEB	
Cc1nc(Nc2nc(C(=O)NCc3ccccn3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294651	SYMOXTCFRLGION-INIZCTEOSA-N	448.556	3.013	30	40	IGEB	
Cc1ccccc1/C=N/n1c(N)c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc21	2255226	WBERFJSBEARFTL-BMAFUFKNSA-N	428.496	3.266	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cccnc1	9271403	DFFLUCJXDOKMOC-IAMBOQNYSA-N	447.539	3.191	30	40	IGEB	
C=CCn1cnnc1SCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1	14247590	JWVJDPCORAGMHN-UHFFFAOYSA-N	430.921	3.451	30	40	IGEB	
CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	20133171	GDVPBEXELRUELV-GOSISDBHSA-N	429.542	3.299	30	40	IGEB	
COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)ccc1O	24193017	LWYIZEARZQGICZ-OAQYLSRUSA-N	436.464	3.287	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(F)ccc21	100875372	JYSTURXOULUMFY-LNVKXUELSA-N	443.525	3.001	30	40	IGEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccn1	170181713	SFIUGLDVHGUDOC-IBGZPJMESA-N	425.441	3.383	30	40	IGEB	
COc1ccc(/C(C)=N\N=C2\NC(=O)C[C@@H](C(=O)Nc3ccccc3F)S2)cc1F	9059204	KOMCZOMAFKESGC-ZQTIHHSBSA-N	432.452	3.314	30	40	IGEB	
CC(C)Cn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	9445724	IWCBAGNUOAXUOZ-DHRITJCHSA-N	446.511	3.104	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	11907173	PAJRKAGTNUDLCR-HEBPFEOISA-N	438.933	3.323	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1	12413003	DFYBWVUGWKTAML-AUSJPIAWSA-N	440.477	3.450	30	40	IGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319269	PIMMZWOWBNYGJD-QSDHIIRHSA-N	437.631	3.489	30	40	IGEB	
COc1ccc(C2=NN(C(=O)CC#N)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1	408563587	OYIODFKTIWUYPT-ZDUSSCGKSA-N	427.276	3.067	30	40	IGEB	
Cc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1cccc([N+](=O)[O-])c1	409075226	XSVWMSKXMVCURG-MSXFZWOLSA-N	439.451	3.214	30	40	IGEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc12	2257235	YDSKFBZTOWOCNT-LGJNPRDNSA-N	436.903	3.469	30	40	IGEB	
N#Cc1cccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1	9218392	RHDMDVFNQYHCAR-UHFFFAOYSA-N	435.461	3.018	30	40	IGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4F)n(CC(C)C)c3nc12	9222225	BIMPHHKDUREDFB-SGWCAAJKSA-N	429.455	3.366	30	40	IGEB	
COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	9309930	ANRCPXLPZYVVKF-NRFANRHFSA-N	443.551	3.459	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccc(F)cc1	12438278	FANYPLFQUVIVOA-HLGQQVFSSA-N	449.529	3.172	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	13555904	REPMPITYJPCZMW-FWRKBDRZSA-N	434.970	3.180	30	40	IGEB	
Cc1cccc2sc(NC(=O)CSc3sc4c(O)nc(=O)[nH]c4c3C#N)nc12	13568756	SZQMWCSWLMTPRP-UHFFFAOYSA-N	429.508	3.211	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cc(OC)ccc1OC	20219607	PXQLIOFLMVATQX-OAQYLSRUSA-N	439.512	3.019	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC	33936494	YTSGDNAVUVXJEX-ORPRQENYSA-N	427.497	3.261	30	40	IGEB	
COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3ccnc4ccccc34)C2=O)cc1	100501183	RVISYDCWEFTQPC-KTCKORJGSA-N	433.493	3.167	30	40	IGEB	aggregator
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	102601155	RGFPZEQXRZASNX-SJYAKKJOSA-N	432.542	3.450	30	40	IGEB	
COc1ccc(OC)c(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1	408536310	QTZKZBZJQQHPCL-CQSZACIVSA-N	446.257	3.068	30	40	IGEB	
CCc1ccc(N2NC(=O)/C(=C\c3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1	666491	YMZQWWYHZIUITF-LDADJPATSA-N	437.459	3.397	30	40	IGEB	
COc1ccccc1/C=N\N=c1\[nH][nH]/c(=N/N=C\c2ccccc2OC)c2ccccc12	4946363	ZLIUFQHKFVSWJN-YXHOTNNGSA-N	426.480	3.383	30	40	IGEB	
O=c1c(/C=N\Nc2ccccc2)c(Sc2nnnn2-c2ccccc2)nc2ccccn12	8671290	NUZCQVYXCNJURP-HAHDFKILSA-N	440.492	3.267	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	9451641	NEGZNXYYZBCJGG-RKRZTECPSA-N	438.933	3.323	30	40	IGEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC(=O)NC1CCCCC1	9530690	KEMDUUBZFUWVNE-UHFFFAOYSA-N	447.536	3.433	30	40	IGEB	
COc1ccc(/C(C)=N/NC(=S)NC[C@@H]2CCCO2)cc1CSc1ncccn1	9957488	VLSSHWLIKZANKK-ZZQPOVDQSA-N	431.587	3.145	30	40	IGEB	
CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	12712019	FPPNTXBRTJAGBS-UHFFFAOYSA-N	438.538	3.408	30	40	IGEB	
C=CCn1c(S)nc2cc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)ccc2c1=O	12744672	DRNFPPRQWUBDJP-OAQYLSRUSA-N	434.565	3.438	30	40	IGEB	
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1	16045648	VLTVTQHZAOVYPI-UHFFFAOYSA-N	439.516	3.459	30	40	IGEB	
C[C@]12CC/C(=N/NC(N)=S)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	59415167	TYBQFRBNYXEIEX-DUXFAPPZSA-N	445.629	3.433	30	40	IGEB	
COc1ccc(CN2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318411	QIWFPZMUFVXVJK-NJOYMBDGSA-N	436.599	3.263	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCCN(C)C)c1	102735367	IDPFOLOQFAFFJT-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
C=CCN(c1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1)S(C)(=O)=O	224772989	RFZLINYDOYMLMW-UHFFFAOYSA-N	427.570	3.164	30	40	IGEB	
COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225638356	SMYUXNPSRKLCKT-MZKRTTBSSA-N	445.537	3.406	30	40	IGEB	
O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(S(=O)(=O)N2CCCCC2)cc1	9443090	UETHTEMITOLTMY-RMKNXTFCSA-N	444.465	3.394	30	40	IGEB	
C=CCN(CC=C)C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1	10680600	BITMEXHBRZPANZ-UHFFFAOYSA-N	449.532	3.465	30	40	IGEB	
COc1ccc(/C=C2\S/C(=N\N=C\c3ccc(OC)cc3OC)NC2=O)c(OC)c1	12320964	XFXXUAPNSKVLNE-AZOJZBKBSA-N	427.482	3.315	30	40	IGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2O)cc(OC)c1OC	13483932	FBAUXENETFGTEJ-DMZKTXOQSA-N	448.479	3.425	30	40	IGEB	
C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	14866575	LPDLDMKXPVKYOR-OAHLLOKOSA-N	433.505	3.483	30	40	IGEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCc4c[nH]cn4)cc3)c(=O)c2c1	20736826	ZVLWFBPIBZACAP-UHFFFAOYSA-N	443.507	3.345	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301834	AXOZANKPYIDMKI-SJYAKKJOSA-N	448.997	3.488	30	40	IGEB	
COC(=O)COc1c(Cl)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	408567499	NZGBCKYQIAVBND-UFWORHAWSA-N	438.780	3.163	30	40	IGEB	
N#Cc1cc2c(cc1NS(=O)(=O)c1csc(C(=O)Nc3ccccc3)c1)OCO2	2504169	MFSVMRVQMQDFER-UHFFFAOYSA-N	427.463	3.402	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1	9140574	GGPHFDSTFRSHSW-KGENOOAVSA-N	448.501	3.233	30	40	IGEB	
COc1ccc(CCN2C(=O)C[C@@H](C(=O)O)S/C2=N\c2cccc(F)c2)cc1OC	13551674	HNQUDNSXQIATOS-NKWDDMGQSA-N	432.473	3.492	30	40	IGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(OC(C)C)c1	13720404	LDTUTINKTZTNSZ-OAQYLSRUSA-N	440.544	3.344	30	40	IGEB	
O=C1N/C(=N\N=C2\S[C@@H](CC(=O)c3ccccc3)C(=O)N2Cc2ccco2)CS1	16779533	DYIIUZNCITVYSY-CYNURGJPSA-N	428.495	3.123	30	40	IGEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)n1	102748531	WYGAZFORSXUEEO-GHNGSUTGSA-N	449.338	3.384	30	40	IGEB	
CCOc1cccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c1OCC(=O)O	409201604	MXSNOZMQEKRWGH-GZTJUZNOSA-N	428.466	3.449	30	40	IGEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OCC)c1O	1186347	IKCODDYUPQOMOE-PTNGSMBKSA-N	426.469	3.490	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCc4ccccc43)nnc12	3300055	NJTDTJGKEXAXTB-UHFFFAOYSA-N	431.521	3.302	30	40	IGEB	
Cc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1	9222171	OYYDCAGROUTUOQ-HOCLYGCPSA-N	431.539	3.240	30	40	IGEB	
CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C[N+]12CCN(CC1)CC2	9632300	KDPPGSXPDBNCGP-UHFFFAOYSA-O	434.969	3.330	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	13505990	MUIBXPQYXJWMSV-NRFANRHFSA-N	443.544	3.432	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c(OC)c1	13729315	ANJVMXPOKNGSSM-HXUWFJFHSA-N	437.452	3.162	30	40	IGEB	
Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)Nc1cccc(C#Cc2ccccn2)c1	23881914	JNSHUHPOJGFEMY-UHFFFAOYSA-N	431.517	3.483	30	40	IGEB	
CCCn1/c(=N\C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102746009	ZEZYGOLRCAGXKY-RRAHZORUSA-N	433.418	3.259	30	40	IGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)ccc1O	104222173	OMWHOGXNAGTTMD-IBOXJLQUSA-N	427.413	3.018	30	40	IGEB	
O=C(O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)cc1	408991881	RIUMMLFNRJKNKP-CHHVJCJISA-N	432.841	3.393	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccccc1	409407609	MZEUPZKNGXAMFP-YHDSQAASSA-N	432.476	3.424	30	40	IGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(F)cc1	3437507	BAXBGCDZNFPBKM-ZDUSSCGKSA-N	425.489	3.488	30	40	IGEB	
C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccc(C#N)cc1	9011406	SBKOZYBXPSOXHC-CQSZACIVSA-N	443.415	3.131	30	40	IGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc([N+](=O)[O-])cc4)n(C(C)C)c3nc12	9222227	LCPWBIJEWDHRQM-LHLOQNFPSA-N	442.435	3.060	30	40	IGEB	
C=CCOc1ccc(/C=C/C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1OC	12758676	AYLZFCZQSIJTLR-XMZCSZCVSA-N	441.549	3.489	30	40	IGEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1O	18198426	LTJCANYACNBBEB-IQMFZBJNSA-N	448.479	3.425	30	40	IGEB	
O=C(CCc1ccccc1)NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1	19370922	SQQKJVXTHOALPY-UHFFFAOYSA-N	445.563	3.357	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	20102438	XAKLTDGTHPQAPC-HXUWFJFHSA-N	444.890	3.390	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	101317319	NEGZNXYYZBCJGG-XWGOGYMWSA-N	438.933	3.323	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1	102724483	MTQNEJUIUXVVLA-JBCNATCCSA-N	441.480	3.171	30	40	IGEB	
O=C(C[C@@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1cccc(Br)c1	2201799	KAYXYGYTSBKFCM-BBJIBYMTSA-N	431.315	3.399	30	40	IGEB	
Cc1ccc(NC(=O)CS[C@H](C)C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1	9222170	OYYDCAGROUTUOQ-GDBMZVCRSA-N	431.539	3.240	30	40	IGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1	12558007	BTFAVALSCNXQPY-JXFKEZNVSA-N	438.619	3.181	30	40	IGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccnc1	13689033	KAUVYKUXQWMRKC-MRXNPFEDSA-N	426.429	3.172	30	40	IGEB	
CCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1	13810586	UPEABDHFPCYGAR-SFHVURJKSA-N	437.544	3.323	30	40	IGEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	8974085	BMTQJQDHCZXORC-XZHYIPMRSA-N	436.942	3.020	30	40	IGEB	
COC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)CC1	9436011	AALMZVVDWXHCNH-GOSISDBHSA-N	435.528	3.075	30	40	IGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccnc1	13689037	KAUVYKUXQWMRKC-INIZCTEOSA-N	426.429	3.172	30	40	IGEB	
Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cs2)cc1	16635049	VXILTFFSCYOSFA-UHFFFAOYSA-N	438.578	3.497	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccncc1	26770192	PHVGNXAOJQFIFA-ZHRRBRCNSA-N	435.524	3.325	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	102925220	MMRYXTJNGCRHKX-JBCNATCCSA-N	440.927	3.402	30	40	IGEB	
CCOc1nc(/N=C(\O)NS(=O)(=O)Oc2ccccc2Cl)nc(-c2ccccc2)n1	3624302	FRJYUUDTHWBANP-UHFFFAOYSA-N	449.876	3.050	30	40	IGEB	
O=S(=O)(c1ccc(-c2csc(N/N=C/c3ccccc3F)n2)cc1)N1CCOCC1	8781013	IMXGHVJJYIWIMY-LPYMAVHISA-N	446.529	3.416	30	40	IGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)cc1	8790576	WQRFXNAHCYEOBN-MTJSOVHGSA-N	437.448	3.013	30	40	IGEB	biogenic
C/C(=N\OCC(=O)O[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1)c1ccc2c(c1)OCO2	9487384	NOEMXORVCOIJNZ-ZFILKEQLSA-N	443.481	3.375	30	40	IGEB	
O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2ccccc2Cl)c1	16154850	KXJUZJTVDMQWOM-UHFFFAOYSA-N	441.962	3.392	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccncc1	20309107	XSRNYRXQPBOJRN-OAQYLSRUSA-N	431.492	3.470	30	40	IGEB	
COc1ccc2cc(CN(C)C(=O)CN3CCN(Cc4ccc(C#N)cc4)CC3)ccc2c1	22811749	WMBDTEPAVPOOHZ-UHFFFAOYSA-N	442.563	3.496	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)cc1	32508297	ZEAJAWFYGPVCGB-ANUZPMASSA-N	428.579	3.456	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32634535	HRSFXQVMWYCGEP-BHQQRDBZSA-N	431.377	3.097	30	40	IGEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1	40108350	VKRZKFBKWQCIAF-JOCHJYFZSA-N	436.531	3.140	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(CC#N)cc1	224659819	NORWFEWUCUNMBV-UHFFFAOYSA-N	427.526	3.117	30	40	IGEB	
C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2276598	YIRACIJMTWPXKL-LJQANCHMSA-N	431.471	3.432	30	40	IGEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccc(O)cc2)NC1=O)Nc1ccc(Br)cc1	8741871	KFQSBPQAXMNZLL-VYXQJKENSA-N	447.314	3.105	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	9579553	ZFVGUCVRBQWITA-HJBZLIQNSA-N	438.933	3.323	30	40	IGEB	
C=CCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccc(OCC)c(OCC)c2)c1C	13129103	IDXJJFIIBHJFTL-UHFFFAOYSA-N	442.512	3.244	30	40	IGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301203	KKASJXGKJXIKCW-LPDJZZSPSA-N	443.594	3.448	30	40	IGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cnn1-c1ccccc1	102862845	UHIFNVYCRFERIK-HOGKFDNTSA-N	448.498	3.303	30	40	IGEB	
COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1[N+](=O)[O-]	2664338	MSKAUOCACXXGSR-NSHDSACASA-N	429.454	3.457	30	40	IGEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1OC	8834447	DJVVBDMTMJGURG-SFHVURJKSA-N	445.523	3.213	30	40	IGEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1	100982588	VVYZFRSKWWPRGY-KJHQZDSXSA-N	433.420	3.154	30	40	IGEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/NC(N)=S)CC[C@@]43C)[C@@H]1CC/C2=N/NC(N)=S	118918580	MEXIFKWHLHNKJI-GSLHBLLWSA-N	434.679	3.408	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)s1	223743337	JQOSLOVVTZTTRP-SNVBAGLBSA-N	432.980	3.263	30	40	IGEB	
C=CCOc1cccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1	408614543	DMLOBXYOMJPGNL-UHFFFAOYSA-N	439.331	3.419	30	40	IGEB	
COC(=O)COc1ccccc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O	409149038	WEPLLKBASIRZNQ-YBEGLDIGSA-N	430.869	3.292	30	40	IGEB	
O=C1Oc2ccccc2C(=O)/C1=C\N1C(=O)N/C(=C/c2ccccc2Br)C1=O	1637244	UPQQYXPYUSIKAW-ZINDJXDISA-N	439.221	3.028	30	40	IGEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc(OC)c1OC	3230132	ILYSNGYXDHTTKX-QPJJXVBHSA-N	430.844	3.433	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1ccc(F)cc1	9042499	FZWHAQWMIDIABD-LFVOPCPISA-N	430.501	3.031	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccccc1F	20310116	ORMSREJYUWICBH-OAQYLSRUSA-N	442.487	3.460	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@@H](C)C[C@H](C)C2)cs1	32885688	SKABEVFUWAKKQZ-KBPBESRZSA-N	427.574	3.369	30	40	IGEB	
O=C(ON1C(=O)CCC1=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12	100088454	VQTBINYMFPKLQD-UHFFFAOYSA-N	429.384	3.491	30	40	IGEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408729869	KHXSXBFNIQTUIL-WVWKGNOCSA-N	435.524	3.029	30	40	IGEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OC)c1OC	408919103	SRLHNVCDQTYJMH-BOPFTXTBSA-N	426.469	3.403	30	40	IGEB	
CCN(CC)[S@](=O)(O)=C1C=CC(=Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)C=C1	409415993	SEZXCXSQRFZTLB-UHFFFAOYSA-N	440.525	3.300	30	40	IGEB	
N#CCN1CCC(c2cccc(Nc3nc(C(=O)NCC4CCOCC4)cs3)n2)CC1	585294382	QLGNPGIBOKHPED-UHFFFAOYSA-N	440.573	3.141	30	40	IGEB	
Cc1ccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCCCC4)c(C#N)c32)cc1C	25748193	OLBFCGYZCLZCLU-UHFFFAOYSA-N	427.512	3.494	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(OC)c3)S2)cc1	100216530	POXDQLKYMPONKU-IPVOUAOMSA-N	441.509	3.462	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2Cl)cc1	102878262	XMRWTHNNENZMMC-JBCNATCCSA-N	440.927	3.402	30	40	IGEB	
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)O)cc2)C1=O	408934428	APCVNXASYFUBTQ-LFIBNONCSA-N	426.812	3.269	30	40	IGEB	
CCc1nnc(N/N=C/c2cccc(OC)c2OCc2ccc(Cl)cc2Cl)n1N	408974027	VDWYFLXSBVCKJC-AUEPDCJTSA-N	435.315	3.895	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)c1	32505581	DQGZEPUSGNVRBZ-PKBLUPHSSA-N	436.505	3.117	30	40	IGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1	101316846	UFXQPBCUOJFEMX-LMKXMRAZSA-N	438.880	3.370	30	40	IGEB	
N#Cc1ccc(NC[C@@H]2CC[C@]3(COCCN(C(=O)Cc4cccc(Cl)c4)C3)O2)nc1	306144984	ZTXHERDUOCBSMW-REWPJTCUSA-N	440.931	3.038	30	40	IGEB	
CCN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409165781	BMAGQGDUACNNKP-ZSICUCBDSA-N	437.521	3.489	30	40	IGEB	
COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)N1CCOCC1	409171789	GUFXWCOKKSTCKC-AFUMVMLFSA-N	439.537	3.495	30	40	IGEB	
Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)c1	409244919	KOEVIWMDARBSSM-ZHZULCJRSA-N	437.521	3.124	30	40	IGEB	
C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409294697	BIMQYSCPNRFRRB-UHFFFAOYSA-N	441.241	3.270	30	40	IGEB	
COc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc(OC)c1OC	3315372	PWURREHRQGWCMC-UHFFFAOYSA-N	430.482	3.320	30	40	IGEB	
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCO)/C(=N/c3ccccc3)S2)cc1	6500787	IDWCIXQEGUDTLW-COPMAWBXSA-N	427.526	3.428	30	40	IGEB	
O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)Nc1ccc2c(c1)OCO2	9127140	VKLKPWQOZHFRCL-BQYQJAHWSA-N	436.342	3.268	30	40	IGEB	
COc1cc([C@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)cc(OC)c1OC	9190047	YWFDAIXEBRXIIU-DMZKTXOQSA-N	448.479	3.425	30	40	IGEB	
C=CCn1c(CN2CCOCC2)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1	15019289	YTQANHRBFLCWGH-UHFFFAOYSA-N	432.937	3.292	30	40	IGEB	
COc1cc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O	18197618	AJONZHVWKWGNKI-XTZNXHDOSA-N	439.453	3.378	30	40	IGEB	
Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)o1	20265422	FCASVFSUSVDWJJ-NRFANRHFSA-N	436.464	3.245	30	40	IGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccc([N+](=O)[O-])cc1	20309183	YEWVJSQDPBZIGQ-SFHVURJKSA-N	445.859	3.094	30	40	IGEB	
CCOc1ccc(-c2cc(C(=O)N3CCC(NC(=O)c4ccc(C#N)cc4)CC3)[nH]n2)cc1	49406707	CWDNKQQNLRLCOL-UHFFFAOYSA-N	443.507	3.382	30	40	IGEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC(O)(c1cccs1)c1cccs1	90617665	XZJHWHWBUULYLV-UHFFFAOYSA-N	431.926	3.325	30	40	IGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)c1	102932038	AVAXDWPGVVODGJ-MOBKVPTQSA-N	447.491	3.412	30	40	IGEB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C#N)c2)C1	222597000	BQTSIOLBIBLHNB-OAHLLOKOSA-N	433.917	3.260	30	40	IGEB	
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1	222773994	NAMHVDQCUPBZMQ-UHFFFAOYSA-N	439.537	3.352	30	40	IGEB	
CSc1nnc(C(F)(F)F)n1NC(=O)c1cc2nc(C(F)F)cc(C(F)F)n2n1	2790135	DGNXXZFJHFYXPP-UHFFFAOYSA-N	443.308	3.321	30	40	IGEB	
CCCCCn1/c(=N/C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	9222346	KTXJSJKNYMBHHL-XAYXJRQQSA-N	441.491	3.461	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1cc2cccc(OC)c2o1	9303651	LRMHBBYFTLUQFZ-UHFFFAOYSA-N	428.499	3.468	30	40	IGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21	9662460	OBBBURVUVPUGAU-UHFFFAOYSA-N	447.329	3.017	30	40	IGEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2cccc(C#N)c2)cc1	12980662	DWQFPWZZBQNIGC-UHFFFAOYSA-N	435.505	3.396	30	40	IGEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)/c1=N/C(=O)c1ccco1	15906407	BBMSPHUYBPKIFR-XAYXJRQQSA-N	435.443	3.098	30	40	IGEB	
C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@@H]2CCC)C1=O	16977742	IXRXHULXHKRONE-GCJKJVERSA-N	428.489	3.177	30	40	IGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	24790731	FPYPBFSNZGYMQG-SFHVURJKSA-N	425.444	3.202	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(F)cc1C	32579615	CMUZIWDYACYGCD-UHFFFAOYSA-N	429.477	3.165	30	40	IGEB	
CC[C@H]1Oc2cc([C@H](C)NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)ccc2NC1=O	84735434	CMKJGWSBLVHJJC-RNODOKPDSA-N	446.511	3.137	30	40	IGEB	
Cc1nc2sc3c(c2c(=O)n1/N=C/c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)CCCC3	408719173	JEBULNOIYZQJOB-UFWORHAWSA-N	429.414	3.049	30	40	IGEB	
N#Cc1ccc(CNC(=O)N2CCN(c3ccc(Br)cn3)CC2)cc1Cl	619770529	YBZPXMRTKLRMCH-UHFFFAOYSA-N	434.725	3.401	30	40	IGEB	
CCCCn1c(SCC(=O)c2ccc(C#N)cc2)nc2ccc(S(N)(=O)=O)cc21	16678152	QHGGDBOAASXITI-UHFFFAOYSA-N	428.539	3.330	30	40	IGEB	
C=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2C2CCCCC2)CC1	19559971	OIWLWGYNNZJSNK-QFIPXVFZSA-N	426.565	3.089	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1	6445676	OCRBKVPXMNDJIJ-MRJHHRETSA-N	442.462	3.109	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)cc1	32502602	JWGIVHXZASZMKP-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
N#CCCN1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)c4ccccc4)ccc23)CC1	36359695	RUUUNMIYYOCAGN-QFIPXVFZSA-N	431.496	3.077	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1OC	102926118	CWPWXPROMAJVLY-CMBUBREUSA-N	429.494	3.366	30	40	IGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)C1	164857506	FNMSPORWQKXOBS-OAHLLOKOSA-N	427.888	3.013	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245229460	YHLYZPJSPLEYIQ-GBJZANSXSA-N	439.002	3.168	30	40	IGEB	
COCc1cc(C)nc(N/N=C\c2ccc(OCC(=O)OC(C)C)c(OC)c2)c1C#N	408601288	JOXDXNLYAZRKPH-MYKKPKGFSA-N	426.473	3.193	30	40	IGEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccccc4Cl)c(=O)n32)cc1	408729877	KKDIQBZKADFKAI-PRWBYUBPSA-N	438.936	3.486	30	40	IGEB	
CN1CCN(CC(=O)N2CC3(CCOCC3)c3cc(-c4ccc(F)c(C#N)c4)ccc32)CC1	585105777	KVTYQQFTLZEREN-UHFFFAOYSA-N	448.542	3.007	30	40	IGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)c1	6283184	ZNMPFLBQWQKPDA-CWTRNNRKSA-N	431.872	3.316	30	40	IGEB	
N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1	32095712	YJYZLYKFTIZUAE-SFHVURJKSA-N	440.301	3.145	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2ccc(N(CC)CC)cc2)sc2cc(S(C)(=O)=O)ccc21	100875484	UBDHCZPEQAPCAS-FCQUAONHSA-N	441.578	3.327	30	40	IGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c1	101314028	CBFURERUSAOGSM-AYWGPLOBSA-N	448.519	3.005	30	40	IGEB	
COc1cc(/C=N/O)cc(I)c1OCC(=O)Nc1cccc(C)c1	409046305	JWFACZSEBQOCPN-DJKKODMXSA-N	440.237	3.434	30	40	IGEB	
C=C(C)CN1CCC(NC(=O)[C@H]2CCC[C@@H](C(=O)NC3CCN(CC(=C)C)CC3)C2)CC1	592071294	WQWMDOCJYBFDQY-SZPZYZBQSA-N	444.664	3.106	30	40	IGEB	
C=C(C)CN1CCC(NC(=O)[C@H]2CCC[C@H](C(=O)NC3CCN(CC(=C)C)CC3)C2)CC1	592071295	WQWMDOCJYBFDQY-VXKWHMMOSA-N	444.664	3.106	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])cc1	9226684	ARPICAMYFORDDL-MRXNPFEDSA-N	445.497	3.364	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc3n2CCCCC3)n(C[C@@H]2CCCO2)c1C	9647707	HSJSIHSWPPTFTK-INIZCTEOSA-N	428.562	3.204	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCO)cc1	11914611	MZEXGXQXOKDFSS-NRFANRHFSA-N	425.481	3.301	30	40	IGEB	
N#Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1	14107031	GDQNMIHXAUTXRO-HNNXBMFYSA-N	448.342	3.360	30	40	IGEB	
C=C(C)CN(CC)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	20888245	NWEBWLSIYAZDDQ-UHFFFAOYSA-N	442.537	3.019	30	40	IGEB	
Cc1ccccc1Cn1c(N/N=C/c2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	96306648	OHVPJGMFDBHBSS-YSURURNPSA-N	440.866	3.019	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101305719	NAJFRVJBQFTDIR-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309166	CWUJDFFLZLBUHN-LPDJZZSPSA-N	444.578	3.238	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OC	222350851	HURXVZKVZVQDDY-VUDTYNOTSA-N	445.313	3.243	30	40	IGEB	
CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	408590011	NWCRHJMYTNPGFI-CVWKSKFMSA-N	431.492	3.412	30	40	IGEB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ccccc1C#N	4835119	KTUCANAGDAPKIO-UHFFFAOYSA-N	425.485	3.210	30	40	IGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c(OC)c1	12747985	LDOBSANNDYSFBP-NVTAWBTOSA-N	430.545	3.300	30	40	IGEB	
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C(O)[C@H](C[C@](C)(O)C(=O)O)NC1=O	13369163	ZLIYAXUPOBJNFP-VANQAGLGSA-N	445.556	3.159	30	40	IGEB	biogenic,in-vitro
O=C(O)c1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@H]2c2ccc(C(=O)O)cc2)cc1	59435449	CECPWYHEOFTFHZ-SIBVSACJSA-N	443.459	3.460	30	40	IGEB	
C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1OCC	96193311	PJXAERSHAJRMMN-UYRXBGFRSA-N	441.509	3.104	30	40	IGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100972549	VZDVPIQEGXVMJM-LRWZUSMTSA-N	447.513	3.029	30	40	IGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)ccc1O	104066965	FEXSEHXAMOZUDM-GROYHEBESA-N	441.440	3.408	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245229462	YHLYZPJSPLEYIQ-QUPGLUBOSA-N	439.002	3.168	30	40	IGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC	408936821	LBHOTXRQIDLHMQ-SFQUDFHCSA-N	437.408	3.225	30	40	IGEB	
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2cnn(C(=O)OCc3ccccc3)c2c1	2362803109	GBUVGIMPVQLSII-UHFFFAOYSA-N	436.273	3.307	30	40	IGEB	
COc1c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cccc1[N+](=O)[O-]	6905789	IUDQATIVRFMJIB-PXLXIMEGSA-N	440.508	3.215	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1	9488020	FLJYEPFQIVKZHB-JLCFBVMHSA-N	448.479	3.425	30	40	IGEB	
CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	11859766	YDXSSVXWMQKUKR-PQDITWEDSA-N	432.523	3.385	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	13554795	FEDYFLLBGGSUMK-NPWLIUPYSA-N	432.542	3.056	30	40	IGEB	
CC(C)(C)c1nnc(N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)n(N)c1=O	28114313	NYDJMPFAMCPPHA-WYMPLXKRSA-N	426.908	3.328	30	40	IGEB	
N#C[C@@H](C(=O)C1CCN(C(=O)c2cccnc2)CC1)c1nc(O)c2ccc(Cl)cc2n1	40150581	WSVTZPLZENTFHG-KRWDZBQOSA-N	435.871	3.112	30	40	IGEB	
CS(=O)(=O)c1ccc(-n2nnnc2CSc2ccc(C#N)c(C(F)(F)F)c2)cc1	95997469	GKUTYISSJQLXNB-UHFFFAOYSA-N	439.444	3.249	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(C(=O)OCC)ccc21	100875117	DFBDIMKAJLECCL-VHXPQNKSSA-N	432.457	3.360	30	40	IGEB	
Cc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)c4ccccc4C3=O)cc2)nc(C)n1	100937611	DXULNUGLJORILD-UHFFFAOYSA-N	434.477	3.269	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1	102726214	JHAYQIRQVCLCFU-JBCNATCCSA-N	441.480	3.089	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	103884112	DOKVTGWPNNRBHD-WOOAAIBNSA-N	445.468	3.072	30	40	IGEB	
C=CCOc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1	222793953	XDMZWIXCIRNRMB-UHFFFAOYSA-N	430.511	3.464	30	40	IGEB	
COC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2C)c1	408587824	HJUWECQCFAPMOL-PIQXZSTJSA-N	443.503	3.268	30	40	IGEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1Cl	409199319	BMKCQRRSPNCWRV-AYCSXLNKSA-N	436.917	3.236	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccccc1	409408049	OSTFZIRMIVAZES-IDPBPBMLSA-N	447.447	3.323	30	40	IGEB	
CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1	9582743	WONIIYFHLJTMKI-UHFFFAOYSA-N	437.500	3.256	30	40	IGEB	
N#Cc1ccc(NC(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)cc1Cl	14015614	MRHWQRRJUADFQV-FQEVSTJZSA-N	427.869	3.322	30	40	IGEB	
COC(=O)COc1cc(Br)c(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OC	33770208	BBOKXKWKKONMJO-OCKHKDLRSA-N	438.234	3.364	30	40	IGEB	
COc1cc(OC)c(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310185	XZAFSOGSPXWRSD-ZFUGZCFHSA-N	446.978	3.005	30	40	IGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)c1	102873098	VTAOSNQCSSLAIV-JBCNATCCSA-N	439.464	3.299	30	40	IGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1	102929889	FGSMXEABZWEVKM-OBVHCKHUSA-N	432.524	3.325	30	40	IGEB	
C=CCN1CCN(C(=O)Cc2ccccn2)[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	257275697	NQMVDRKGQAYUSE-XMMPIXPASA-N	426.520	3.154	30	40	IGEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1	408704375	MPHVMFCEPUVADV-UHFFFAOYSA-N	432.498	3.165	30	40	IGEB	
COc1ccc(C(=O)N2CCCN(c3nc4cc5c(cc4cc3C#N)OCO5)CC2)cc1	1356679	PLQUFEZIQDZMNF-UHFFFAOYSA-N	430.464	3.196	30	40	IGEB	
CC/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1CC	8437470	RJOSPGSEPJDNOH-IIQIJDNVSA-N	437.587	3.328	30	40	IGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1OC	9007932	HQRHHMRNXDCRMJ-YDJIHCHBSA-N	428.485	3.060	30	40	IGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1	12412975	SSKVTBHYWJLZNR-YTZAWJCFSA-N	449.503	3.497	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	15276065	AAPFVZOGMOQGDV-BYQMVHIGSA-N	443.547	3.234	30	40	IGEB	
COc1ccc(Br)cc1CN(C)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	17957720	OPIYEYALGMPGOG-UHFFFAOYSA-N	432.318	3.226	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	20029093	YTSGDNAVUVXJEX-YHJVDBJQSA-N	427.497	3.261	30	40	IGEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)N4CCN(CC)CC4)c3)c(=O)c2c1	20725103	TXHPDHVPXWQENQ-UHFFFAOYSA-N	446.551	3.427	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1	33647945	HMWBXOIOJAPBEY-UHFFFAOYSA-N	446.533	3.029	30	40	IGEB	
Cc1oc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1S(=O)(=O)N1CCCCCC1	40268147	PWWHKQPJABPYAD-UHFFFAOYSA-N	435.550	3.043	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	102674807	PAJRKAGTNUDLCR-ZWTLYLSISA-N	438.933	3.323	30	40	IGEB	
N#Cc1ccc(NC[C@@H]2CC[C@]3(COCCN(Cc4cc(O)cc(Cl)c4)C3)O2)nc1	306134681	NVFDRUFVUSJUJU-UNMCSNQZSA-N	428.920	3.174	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)O)c(OC)c1	408845211	VGNIBDQUPWXVLP-OAQYLSRUSA-N	449.459	3.290	30	40	IGEB	
COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	794966	VSCGSRKWCCKZPT-UZLBHIALSA-N	427.428	3.297	30	40	IGEB	
CC(C)CNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12	2256242	YPAKARYUVGXEPQ-BRJLIKDPSA-N	431.456	3.343	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C(=O)NC1=S	2909244	VILFHDVOHXLMJY-LFIBNONCSA-N	426.469	3.226	30	40	IGEB	
COc1ccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9447408	HFHKJXTVHMBVMB-JGNZBCPXSA-N	444.578	3.320	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	9453383	REPMPITYJPCZMW-IOGQSSPCSA-N	434.970	3.180	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2cccs2)CC1	9730361	WNYLNBTYACVBJK-SFHVURJKSA-N	429.567	3.384	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccccc2Cl)cc1	10232104	JCSOVSVRZCJMSZ-SFHVURJKSA-N	439.859	3.050	30	40	IGEB	
COC(=O)[C@@H](/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(F)(F)F)cc1	12338587	XKRRCTTYJBRXIT-GENGVREBSA-N	439.346	3.088	30	40	IGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1OC	13686027	JGTJAQDAYGVUBL-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(F)cc5)CC4)[C@H]3[C@@H]3O[C@@]132	59410341	GLDVVYYHWZCHSJ-XHWGUPKXSA-N	428.548	3.473	30	40	IGEB	biogenic
CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OCC)cc2)n(C)c1=O	101462304	PLOTVFQBQRKHLS-UHFFFAOYSA-N	425.533	3.418	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)c(OC)c1	102865463	KEZYJLYHNGEEHP-MRJHHRETSA-N	439.464	3.299	30	40	IGEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1	220391370	RONLUZDRPNINHJ-OAHLLOKOSA-N	433.486	3.261	30	40	IGEB	
C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)NC(N)=O	2616768	DASTZLRFZMQIME-OAHLLOKOSA-N	437.525	3.386	30	40	IGEB	
CCCOc1c(Br)cc(/C=N/NC(=S)NC[C@H]2CCCO2)cc1OC	3578723	GKMBPFDNLABRQA-RNDVCUHJSA-N	430.368	3.224	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1OC	8921604	ZKPWHICTTBWCMQ-NHFXJNLRSA-N	444.915	3.341	30	40	IGEB	
C[C@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C#N)c2C1	9354711	OQTRNWLULIUOLG-AWEZNQCLSA-N	445.566	3.018	30	40	IGEB	
CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(C#N)c1	9562754	NWZRQJGEYMZFTH-SFHVURJKSA-N	445.928	3.245	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1	9765996	LZCWKIQYUJPQAL-UHFFFAOYSA-N	429.567	3.035	30	40	IGEB	
C=CCNC(=O)NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1	11070421	ZRDBDIWTJVPHCX-UHFFFAOYSA-N	446.916	3.277	30	40	IGEB	
Fc1cnc(Cl)nc1Oc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1	16400394	JNJKWCNGXFMBQO-YCPBAFNGSA-N	447.833	3.273	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1	102876962	GTGCQEXDYHVYNT-LQQVSHDKSA-N	436.508	3.362	30	40	IGEB	
CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc(CC#N)cc2)S1(=O)=O	219195182	OWZNBJSRVXLDDL-UHFFFAOYSA-N	441.509	3.309	30	40	IGEB	
CN(C)c1nc(N/N=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)nc(Nc2ccc(F)cc2)n1	408721802	YZODYUNTNGNDJT-WSDLNYQXSA-N	439.455	3.241	30	40	IGEB	
COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1	2409588	NKNTZKSISYXLLM-AFUMVMLFSA-N	442.479	3.140	30	40	IGEB	
CCCOc1c(Br)cc(/C=N/NC(=S)NC[C@@H]2CCCO2)cc1OC	3578725	GKMBPFDNLABRQA-NPNVKNKFSA-N	430.368	3.224	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1	8837055	RULLBMNULHMIBC-SELCWUDQSA-N	429.542	3.142	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OCC)ccc21	100875002	ZMDTUZKIGPOVPG-DQRAZIAOSA-N	445.566	3.279	30	40	IGEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315416	YSKYGXACGDRDLS-RRQHQGNBSA-N	438.590	3.436	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	101928182	KLVMPUVAAIWNCB-NHFXJNLRSA-N	440.452	3.450	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1F	102736101	WGSADLURFBGHAB-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409357876	RXHIUBSDQUPDNN-UHFFFAOYSA-N	433.218	3.054	30	40	IGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1	2055290	HGVFIQRDOFAQPW-NRFANRHFSA-N	429.513	3.497	30	40	IGEB	
N#Cc1cccc(NC(=O)Cn2cnc3c(cnn3-c3cccc(C(F)(F)F)c3)c2=O)c1	12740790	IUCDEINZYKJUQL-UHFFFAOYSA-N	438.369	3.111	30	40	IGEB	
Cc1csc([C@H](C#N)C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n1	14201458	QYLZMETVTXKCIS-GOSISDBHSA-N	430.489	3.123	30	40	IGEB	
CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1cccc(C(C)=O)c1	16046396	AMDLWLSCUYWNOB-UHFFFAOYSA-N	427.482	3.351	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)c1	32504029	BBNPIHSPPZVFNF-YMYHBSLRSA-N	448.997	3.488	30	40	IGEB	
CCCCOc1ccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1	408601487	KGGOMKLBLOQMGS-BWAHOGKJSA-N	447.543	3.499	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1OC	408728508	NSOWVEWRVZRLNP-UVIBQPPESA-N	433.302	3.388	30	40	IGEB	
CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCC(=O)O	409090896	RFRNRSUHEJJFKH-UFWORHAWSA-N	439.222	3.060	30	40	IGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	409331858	OWMKSYQCJNTRPQ-MJGOQNOKSA-N	441.601	3.490	30	40	IGEB	
O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)N[C@@H]1CCCc2ccccc21	3297050	KPHXFNBZRBVAOG-LVMGUKCRSA-N	438.446	3.081	30	40	IGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1cccs1	8834257	UIXUSXLXBLEGLM-RLBWVDARSA-N	449.579	3.260	30	40	IGEB	
COc1ccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9487272	QIWFPZMUFVXVJK-DBWZVEGISA-N	436.599	3.263	30	40	IGEB	
CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\C(=O)Cc1n[nH]c(=O)c2ccccc12	9493343	HUTUDWZTQWAKJZ-UHFFFAOYSA-N	445.479	3.156	30	40	IGEB	
O=C1CCCC2=C1[C@H](c1ccc(-c3nc4ccccc4s3)o1)c1c([nH]c(=O)[nH]c1=O)N2	9910253	YEQDANLNZBGUIH-KRWDZBQOSA-N	432.461	3.497	30	40	IGEB	
CC[C@H](C)N(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@@H]1CCS(=O)(=O)C1	10278773	OZWNJJHHYNUFTL-LAUBAEHRSA-N	426.538	3.418	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1cccs1	11914282	ZFTKLPCBIZPDIR-CJNGLKHVSA-N	437.926	3.167	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1	13567991	XAAPLXCXSJZFAP-YHBQJITHSA-N	427.497	3.261	30	40	IGEB	
Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)N(C)CCC#N)[C@H]2c2cccs2)cc1	21867093	UZTIBKMOXJAIMK-UTKZUKDTSA-N	425.510	3.066	30	40	IGEB	
N#Cc1ccccc1COC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O	25081492	WBFXUULWQCHGJB-UHFFFAOYSA-N	427.254	3.440	30	40	IGEB	
N#Cc1cccc(NC(=O)Cn2nc3c(Oc4ccccc4)nc4ccccc4n3c2=O)c1	35425072	WMADFNAMNUXRJL-UHFFFAOYSA-N	436.431	3.347	30	40	IGEB	
C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408566808	OVSKRIWSKUQWAP-JECRDHHXSA-N	447.491	3.152	30	40	IGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c([N+](=O)[O-])c1	409299348	SEOYKHFASKYSDP-UHFFFAOYSA-N	442.229	3.160	30	40	IGEB	
N#CCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N)c1ccccc1F	3318840	VFFJASRMYNCIBY-UHFFFAOYSA-N	430.896	3.490	30	40	IGEB	
N#Cc1cccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)nc2)c1	22832190	LCCFRMQEAOYKJT-UHFFFAOYSA-N	430.873	3.029	30	40	IGEB	
COC(=O)c1cccc(/N=C(\O)CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1	40071643	GHTHPFPKADTZQQ-UHFFFAOYSA-N	435.440	3.003	30	40	IGEB	
N#CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1	64985358	KHYDROSLFRWIPT-JOCHJYFZSA-N	433.489	3.348	30	40	IGEB	
CC(C)Oc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1	408604641	VVOGDJFTVAXWAR-LFVJCYFKSA-N	433.516	3.107	30	40	IGEB	
N#C[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCCCC1	2301203	DGKKUGHJMXGHCC-KRWDZBQOSA-N	429.480	3.272	30	40	IGEB	
CCCOc1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c(OCCC)c1	9138505	CSFRDYRIVCAJIJ-FYJGNVAPSA-N	436.490	3.266	30	40	IGEB	
Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C#N)c(C)c1C	9469153	KJEUUICLVAOEHL-UHFFFAOYSA-N	444.582	3.394	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1	11913899	BPJLXYBELWTWCA-SJLPKXTDSA-N	431.897	3.105	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1	12412968	KKLDRTRWKIQHIN-DGCWBMGLSA-N	441.505	3.256	30	40	IGEB	
NC(=O)COc1ccccc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1	16477935	PRDXVEQETXDDRJ-QHCPKHFHSA-N	443.528	3.364	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccsc3)CC2)cc1	16786446	NNKGJZXVBPYGIO-UHFFFAOYSA-N	449.623	3.070	30	40	IGEB	
CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CCCOc2ccccc2)cc1	27563929	VEOXMCZNWXKKNX-UHFFFAOYSA-N	433.530	3.477	30	40	IGEB	
Cc1ccc(S(=O)(=O)C/N=C(/NC(=S)NCc2ccccn2)c2ccccc2)cc1	32912783	BCSKCVJIWKPFNL-UHFFFAOYSA-N	438.578	3.232	30	40	IGEB	
CCOc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	408536543	RWMLBYNVKHANLT-INIZCTEOSA-N	430.258	3.449	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCC#N	408783571	OTZNIWRXWBKDJA-CPNJWEJPSA-N	431.448	3.301	30	40	IGEB	
CCOC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409404001	BIMJMWAHFCQMMM-XZKAFTKBSA-N	432.476	3.311	30	40	IGEB	
CCOC(=O)[C@@H]1C/C(=N\OS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)c(OC)c2C1	5372512	DJULLQZLGGXHEN-AZCDHQAESA-N	447.509	3.247	30	40	IGEB	
O=C(CO/N=C/c1c(-c2ccc(Br)cc2)nc2sccn12)N1CCOCC1	8857195	UDXIQCUVQLKKNC-RGVLZGJSSA-N	449.330	3.035	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(O)c3)ccc2O1	9312533	DFWZAZBAQUKKKJ-OYHNWAKOSA-N	436.508	3.246	30	40	IGEB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(OCC#N)c(OC)c1	12913178	UWSVVLRJNIMUSV-CSKARUKUSA-N	429.423	3.376	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12C(=O)N(CC)c1ccccc12	20676977	IHLWEECJAMKYIS-SXBQZSJRSA-N	448.475	3.048	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32635158	OXYXPTVQJRWOOT-YKHTYXQRSA-N	445.404	3.487	30	40	IGEB	
COc1ccccc1N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1	61997716	XLATVRVWGYAYDV-GGVLGZQVSA-N	440.584	3.344	30	40	IGEB	biogenic
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c([N+](=O)[O-])c1	100199459	IRIIAMSTIUZHDH-NGGCMPQNSA-N	433.420	3.250	30	40	IGEB	
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1	226077052	FSMWQFFKSNVVEY-UHFFFAOYSA-N	427.526	3.109	30	40	IGEB	
CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@H](C)[C@](C)([C@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1	253504032	CNIWQELMLPUFOS-MLRDTKFVSA-N	434.529	3.358	30	40	IGEB	biogenic,in-vitro
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)O)c1	1531339562	ZWZGMRHIKBNJHW-SSDVNMTOSA-N	444.285	3.457	30	40	IGEB	
CO/N=C(\Cn1ncc(Br)c(Br)c1=O)c1ccc(Cl)cc1	1386878	SLDOWLPBQYXOLQ-WOJGMQOQSA-N	435.503	3.472	30	40	IGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	8789094	ZUSLTNVVLZIBMU-ZNWBHODBSA-N	446.540	3.227	30	40	IGEB	biogenic,in-vitro
Cc1ccsc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCCN1CCOCC1	8835129	INLAAVIPCOMCMG-IBGZPJMESA-N	444.528	3.496	30	40	IGEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc21	9171011	ZSLSGBXKWPZLRR-UHFFFAOYSA-N	446.525	3.442	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	9450319	UCIHICJJPQJHLX-MCYOWCNASA-N	426.972	3.246	30	40	IGEB	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1cc(OC)c(OC)c(OC)c1	17316779	ZIXVZKADWVKGPF-INIZCTEOSA-N	443.525	3.472	30	40	IGEB	
COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12	22998679	IXOFDIVATNVQFM-UHFFFAOYSA-N	436.537	3.464	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)cc1	32505481	JPXFURVRZMWVHI-SFEJASTKSA-N	428.579	3.456	30	40	IGEB	
COc1cc(OC)c(NC(=O)Cn2c(-c3ccc(C)cc3)ncc(C#N)c2=O)cc1Cl	49006168	HHMQYSWSDQQIHO-UHFFFAOYSA-N	438.871	3.400	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(S(N)(=O)=O)ccc21	100874805	JRNCRQLPPQKKOX-LNVKXUELSA-N	427.551	3.156	30	40	IGEB	
N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)O)C1=O	408596438	ZETPELYOFBHPNE-RGVLZGJSSA-N	427.416	3.268	30	40	IGEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1	409306505	QMLNAMZBMDZAJV-UHFFFAOYSA-N	443.301	3.029	30	40	IGEB	
N#Cc1cc2c(nc1N1CCN(c3cc(C(F)(F)F)nc(C4CC4)n3)CC1)CCOC2	1888855774	HYHVVIWSKLIZDT-UHFFFAOYSA-N	430.434	3.039	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9043331	ZXGQVKDXLHJYLL-HOGKFDNTSA-N	438.499	3.278	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	9175882	MODPOOCCSPIEAP-MOBKVPTQSA-N	438.524	3.466	30	40	IGEB	
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)C(=O)NC1=S	12362840	FVJTUCPRIJCHIP-SXGWCWSVSA-N	443.912	3.258	30	40	IGEB	
COc1ccccc1NC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2	13592668	PUXBJVOBMKKHDW-UHFFFAOYSA-N	438.553	3.408	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	17028589	VRQVENFYQRODFU-QCYQASIVSA-N	446.569	3.446	30	40	IGEB	
N#Cc1ccc(OS(=O)(=O)c2cc3c(cc2Br)NC(=O)CO3)c(Cl)c1	40086219	UUOSPDMRRCNOFZ-UHFFFAOYSA-N	443.662	3.073	30	40	IGEB	
C=CCn1/c(=N\C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(OC)c(OC)cc21	101041939	UQBBVQJGORPPMJ-QZQOTICOSA-N	432.523	3.051	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	101303969	XSALPOSTKRJCBU-UGJKGHESSA-N	434.970	3.180	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCOC)cc1OC	102506804	NPWVEWPJILKDRU-NHFXJNLRSA-N	429.469	3.454	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)c1OC	102715663	BSWQAWGPIBCPPP-JBCNATCCSA-N	438.524	3.386	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	102928223	KQHGAUBKOIUXLE-MOBKVPTQSA-N	438.499	3.278	30	40	IGEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218176543	NFUUGIVSNKMTLZ-WSTZPKSXSA-N	433.869	3.081	30	40	IGEB	
N#Cc1ccc(NC(=O)COC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1	3260998	XTLOXKVTOAEXHI-QHCPKHFHSA-N	439.471	3.307	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)cc1	6193536	OKMRHADTLAHXMC-MOBKVPTQSA-N	438.524	3.473	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3nc4ccccc4s3)CC2)cc1	8884014	LDYYXUQEZCDQGM-UHFFFAOYSA-N	441.534	3.312	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1	13568713	HHAFQKNDOPYGFG-UHFFFAOYSA-N	429.479	3.074	30	40	IGEB	
CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1OC	17097363	IHNQFOFLAAVGOK-VXLYETTFSA-N	431.283	3.308	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN(C)C)cc1	20309161	VZFMRKIFWXVXPG-LJQANCHMSA-N	430.888	3.194	30	40	IGEB	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3CCN(C)CC3)C1=O)cn2C	28182442	AWGLVRNIGBEMOU-FMCGGJTJSA-N	433.508	3.256	30	40	IGEB	
COC(=O)COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br	30813990	ULFBVXUNNWWBRC-SWNXQHNESA-N	443.641	3.404	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634541	ISSPUGAKZFMAQC-HJUNTIBCSA-N	431.377	3.241	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C(=O)NC1=S	208458754	FHYREJRHEOVDMU-XDHOZWIPSA-N	447.516	3.349	30	40	IGEB	
COc1ccccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409385717	JQVRUYGCSSGKQV-LPYMAVHISA-N	433.302	3.446	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OC(C)C	409406516	QYMTYKJUFMVQMD-GNTOHDJUSA-N	433.302	3.386	30	40	IGEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(C#N)c3)c12	9873141	QRAKEBHLLAMHTC-KRWDZBQOSA-N	435.509	3.101	30	40	IGEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl	12379093	MQNFYEINCBGYTO-GDNBJRDFSA-N	427.800	3.479	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(F)cccc4s3)CC2)cc1	12846027	FERUOBGVKMYYGU-UHFFFAOYSA-N	429.498	3.059	30	40	IGEB	
COc1cccc2c([C@@H](C(=O)O)N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c[nH]c12	32070195	DAWXIPJVMNIWLV-QHCPKHFHSA-N	445.523	3.270	30	40	IGEB	
C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)nc3cc(C)ccn3c2=O)cc1OC	96115970	AJBUKSKTPXHLRL-KRWDZBQOSA-N	438.480	3.367	30	40	IGEB	biogenic
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1	409283094	QYSXPISKUWEZOL-LBPRGKRZSA-N	444.285	3.290	30	40	IGEB	
C[C@H]1CCC/C(=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)C1	9287224	CPYCHTZJEKCIFY-XHWZUGJASA-N	428.924	3.113	30	40	IGEB	
COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	13799277	ANRCPXLPZYVVKF-OAQYLSRUSA-N	443.551	3.459	30	40	IGEB	
COC(=O)C1=C(C)O[C@@](C)(/N=C(\C(C)=O)C(=O)OC)[C@H]1c1ccc(Cl)cc1Cl	16606648	VZJQYXAFDYXKFG-ODVSZUSNSA-N	428.268	3.473	30	40	IGEB	
CC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S1	21862190	JBARAROFEAKYDK-SKDRFNHKSA-N	431.299	3.006	30	40	IGEB	
COc1cccc(OCCNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1	25016849	AFXXMLBIOWQMCS-UHFFFAOYSA-N	436.468	3.226	30	40	IGEB	
CCCCCCCCCn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C	97968822	QBLIMUCIAZVYOJ-OEAKJJBVSA-N	442.520	3.031	30	40	IGEB	
COc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccco2)ccc1OCC#N	102898898	SOHPKHMUQRBOQR-RDPSFJRHSA-N	443.415	3.272	30	40	IGEB	
CCOc1ccc2nc(NC(=O)C(=O)[C@H](c3cnc4ccccc4n3)[N+](=O)[O-])sc2c1	1630999	DLUKXIDVIYRRFN-KRWDZBQOSA-N	437.437	3.164	30	40	IGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1	2055289	HGVFIQRDOFAQPW-OAQYLSRUSA-N	429.513	3.497	30	40	IGEB	
COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(OC)cc2[N+](=O)[O-])C[C@@H]1c1ccc(OC)cc1	8846825	CGPVEQLKXPLWBV-UTKZUKDTSA-N	426.425	3.454	30	40	IGEB	
COc1ccc(/C(C)=N/NC(=S)NC[C@H]2CCCO2)cc1CSc1ncccn1	9957493	VLSSHWLIKZANKK-PTZPRWATSA-N	431.587	3.145	30	40	IGEB	
COc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)c1	31936779	OYPLSGSWCKIXTA-SZXQPVLSSA-N	427.464	3.160	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1	32501587	ICPXRAJTXHNOFG-ZOSYWJFYSA-N	446.569	3.016	30	40	IGEB	
Cc1nc2sc3c(c2c(=O)n1/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)CCCC3	38175418	FNEULFGAFKMJMJ-UFWORHAWSA-N	429.414	3.049	30	40	IGEB	
CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@]12NC(=O)N(Cc1ccc(C#N)cc1F)C2=O	95405518	CSRSMTDELGWOEQ-KSFYIVLOSA-N	430.480	3.203	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	101302957	REPMPITYJPCZMW-SCQYRGFBSA-N	434.970	3.180	30	40	IGEB	
COc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCC(N)=O	408860735	CWYRRFGMHZDDJN-IUXPMGMMSA-N	431.901	3.413	30	40	IGEB	
COc1cc(/C=N\c2ccccc2O)cc(I)c1OCC(=O)O	408905033	SFJIQAKXNIGUJN-LSCVHKIXSA-N	427.194	3.219	30	40	IGEB	
CCOc1ccc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1OC	2632088	WKABYMLTZVBALE-BZLIYVJTSA-N	433.411	3.496	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Cl)cn3)nnc12	3590580	MORJSXMNYNYPGC-UHFFFAOYSA-N	426.889	3.009	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1	4787074	BBITWUKVYYEZGN-WILYLXEWSA-N	442.468	3.159	30	40	IGEB	
N#Cc1ccsc1NC(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12	8949729	SVIHWKDIBICDNA-UHFFFAOYSA-N	444.472	3.173	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1	9008719	YMQOJQVHHVUZHI-MOBKVPTQSA-N	436.508	3.243	30	40	IGEB	
C=CCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O	22253862	RGVNUIWQARGXCQ-UHFFFAOYSA-N	438.933	3.239	30	40	IGEB	
O=C(Cc1cccs1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	102682345	JMYHRIMEWGDJQL-XSAFGROZSA-N	440.999	3.241	30	40	IGEB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)C1	102684295	VWJAVFXSMOCCHX-HKUYNNGSSA-N	449.555	3.465	30	40	IGEB	
COCC/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C/c1ccc([N+](=O)[O-])o1	103458910	YVOQRFXVMNHYFA-JMEOUIROSA-N	432.458	3.164	30	40	IGEB	
CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#Cc3cccc(C(=O)OC)c3)c2)c1	12983893	YHFHTTMNAXBCDM-UHFFFAOYSA-N	448.500	3.033	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c(O)c1	20309605	FAUXACYGAAKWGC-IBGZPJMESA-N	430.888	3.194	30	40	IGEB	
CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@H]2[C@@H](OC(=O)c3ccc(O)cc3)C=C(C)C(=O)C[C@@]12C	35271690	SSFXFPCIUUFGJD-DTVVZGISSA-N	430.497	3.182	30	40	IGEB	biogenic,in-vitro
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21	101055921	OTXPMJJLGZAGGL-OFGXNVERSA-N	443.388	3.077	30	40	IGEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101309957	PFCXRHZRLDAMSS-SKKDUOPHSA-N	432.542	3.287	30	40	IGEB	
CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/NC(N)=S)nnc1-c1ccccc1	409191595	IQQAZSSHTYNRSL-RGVLZGJSSA-N	427.515	3.192	30	40	IGEB	
COC(=O)c1[nH]c2ccccc2c1/C=N/N1CC(=O)C(c2nc3ccccc3s2)=C1N	9476592	VONXFIDTSLUFFC-YSURURNPSA-N	431.477	3.110	30	40	IGEB	
Cc1ccccc1C(=O)/C(C#N)=c1\s/c(=C\c2ccccn2)c(=O)n1-c1ccccc1C	19006466	FHIGIHOHSQMYMD-QBXYMOEGSA-N	437.524	3.297	30	40	IGEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1	24800287	QAEKTPSVMNUISA-UHFFFAOYSA-N	444.923	3.257	30	40	IGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	36638694	RYVCUHKWXFSFHT-GXXQIEGQSA-N	449.367	3.236	30	40	IGEB	
Cc1oc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1S(=O)(=O)N1CCCCCC1	40287651	ASKNIKSTHWVWPY-HNNXBMFYSA-N	434.518	3.270	30	40	IGEB	
C#CCN1CCC[C@H]1C(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2Cl)c1	72269964	NNXVUCSOFNFBHA-IBGZPJMESA-N	431.945	3.485	30	40	IGEB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222662703	PAWGSGYDULRFLX-MRXNPFEDSA-N	427.526	3.336	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1cccc(F)c1	408917692	ZYCQGJSNJFOHPU-WOJGMQOQSA-N	440.496	3.398	30	40	IGEB	
CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1C(=O)O	409208646	DGBPXPZOMSONEJ-UHFFFAOYSA-N	439.464	3.282	30	40	IGEB	
O=C(O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409401124	AGKYREXDYOPCAN-UHFFFAOYSA-N	444.403	3.317	30	40	IGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccc(F)c3)n2)n(Cc2ccccc2)c1C	8734404	RASZEPGSEWVQEH-UHFFFAOYSA-N	429.459	3.456	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	9333800	BRAWZWGDUMFEQN-NHFXJNLRSA-N	441.459	3.497	30	40	IGEB	
C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2CCCC)CCCC4)CC1	12322919	JAPKNHIKDLRWLG-UHFFFAOYSA-N	445.658	3.319	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1cccnc1	20310246	MHJIRLPJAAOSFX-NRFANRHFSA-N	439.512	3.106	30	40	IGEB	
O=C1C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc2/C1=N/Nc1c(O)ccc2ccccc12	100058931	RJQAEIYLEJDFOK-XDOYNYLZSA-N	439.405	3.081	30	40	IGEB	in-vitro
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299235	CTKMAAWMUCIHRG-ZWTLYLSISA-N	438.933	3.323	30	40	IGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319139	XJOGATJZEDQJIA-QNWGQDPCSA-N	437.631	3.489	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1OC	102715467	KXPSGAKQWNZWOP-WOOAAIBNSA-N	444.915	3.341	30	40	IGEB	
CC1([C@]2(O)CC[C@H]3[C@H]4C[C@@H]5O[C@@]56CC5(CC[C@@]6(C)[C@H]4CC[C@]32C)OCCO5)OCCO1	1570001126	DJFFGYOVKDHICP-WPQCZMLFSA-N	434.573	3.398	30	40	IGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)c1	6283073	ZNMPFLBQWQKPDA-HXPMCKFVSA-N	431.872	3.316	30	40	IGEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCO	8869885	NVMICVGCHBPDJQ-SANMLTNESA-N	444.487	3.024	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)cc1OC	9043450	MMZDYQROWAPWNR-MRJHHRETSA-N	442.512	3.369	30	40	IGEB	
Cc1ccc(NC(=S)N/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(C)c1	9265585	YOFLZGFNPOTKBO-AFUMVMLFSA-N	449.580	3.437	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1	9373795	HTZUXKOQRSLTSX-LJQANCHMSA-N	426.425	3.137	30	40	IGEB	
O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1	13040786	JBHCJACMTBLTTL-UHFFFAOYSA-N	441.962	3.392	30	40	IGEB	
N#CCCN1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1	36357933	GTHRFKOUMKZFAW-HSZRJFAPSA-N	446.507	3.045	30	40	IGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCC2=CCCCC2)S1(=O)=O	224586330	OQVLXXAIGJFUQA-UHFFFAOYSA-N	432.542	3.387	30	40	IGEB	
COC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	408718817	ADMHOPMSDNOKIK-FPAXGFGJSA-N	437.451	3.223	30	40	IGEB	
N#Cc1ccnc(OCC2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1	1775969991	WJLMFPJWDWWSKW-UHFFFAOYSA-N	425.432	3.452	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)cc1	4788198	NOVYKYZGGOZTSQ-YHBQJITHSA-N	427.497	3.260	30	40	IGEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2)NC1=O)Nc1ccc(Br)cc1	8741861	GVNMYDUTZACUMU-BBJIBYMTSA-N	431.315	3.399	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	9450330	UCIHICJJPQJHLX-LTDXQCTPSA-N	426.972	3.246	30	40	IGEB	
N#C[C@@]1(C(N)=O)[C@@H](c2cccnc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21	12377401	ZFYUPPFFOBSGIC-KSZLKVKMSA-N	438.462	3.467	30	40	IGEB	
Cc1ccnn1-c1ccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1	31118648	JLNIWOJZEKHURT-UHFFFAOYSA-N	443.486	3.322	30	40	IGEB	
N#Cc1cccc(NC(=O)COC(=O)[C@H]2CCCN(c3ncccc3C(F)(F)F)C2)c1	32933273	VAWZUGJMAIHIKG-HNNXBMFYSA-N	432.402	3.370	30	40	IGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccccn1	36037475	CJQWKVCDYDFSDQ-ZNZDAUKMSA-N	438.505	3.077	30	40	IGEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(C(=O)Oc2ccccc2)CC1	43941952	YWHOGBZMHUHMSO-UHFFFAOYSA-N	440.887	3.177	30	40	IGEB	
CCCNS(=O)(=O)c1ccc(/C=C/C(O)=N/S(=O)(=O)c2cccc(Cl)c2)cc1	84756624	OXWQERDKRKVIJF-DHZHZOJOSA-N	442.946	3.387	30	40	IGEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccc(OC)cc1	89455381	QRTTWVAKIJJFFW-UHFFFAOYSA-N	436.493	3.446	30	40	IGEB	
C=C1[C@H]2C[C@@]3([C@H](CC2=O)[C@@]24[C@@H](OC(C)=O)CC[C@@]5(C)CN(CC)[C@H]2[C@@H]3C[C@@H]54)[C@@H]1OC(C)=O	103940245	UWFHTWFQCDQGKI-SRRDGAHXSA-N	441.568	3.142	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1ccc(Cl)cc1	104187996	YLUWNVITJIDRND-LFVOPCPISA-N	430.888	3.077	30	40	IGEB	
CC(=O)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409352422	VTDLJUYJXXQONQ-UHFFFAOYSA-N	436.649	3.326	30	40	IGEB	
N#Cc1ccccc1COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409357514	QOMCOAXJMMJAKR-UHFFFAOYSA-N	441.403	3.343	30	40	IGEB	
CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409363980	VWOKXUVSPXLNCM-UHFFFAOYSA-N	433.218	3.054	30	40	IGEB	
COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	902828	GQZOTWJXOAINNB-FQEVSTJZSA-N	426.425	3.139	30	40	IGEB	
COc1ccc(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)cc1	9440449	BEGTWXRCBJSTEQ-UHFFFAOYSA-N	425.238	3.417	30	40	IGEB	
COCCNc1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nc1C#N	12421324	DPHBSITVELOPHM-UHFFFAOYSA-N	426.498	3.092	30	40	IGEB	
CCOc1cc(Br)c(Cn2cc(C(=O)OC)cc(C#N)c2=O)cc1OCC	12918464	XVDYZXGJJCQJIE-UHFFFAOYSA-N	435.274	3.115	30	40	IGEB	
O=C1Oc2ccccc2C(=O)/C1=C\N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S	17222507	DJFUFNNDOAUACG-YLRSKPPNSA-N	438.442	3.482	30	40	IGEB	
Cc1ccc(O[C@@H](C)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c(Br)c1	58268434	LKICCWSZAQXVHV-HNNXBMFYSA-N	429.318	3.140	30	40	IGEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21	101055923	OTXPMJJLGZAGGL-JOUJLLDFSA-N	443.388	3.077	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1Cl	102883077	XFKUCJKQHGMNHB-WOOAAIBNSA-N	429.904	3.117	30	40	IGEB	
NC(=S)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1	408887232	NADQKSOFYXSJRR-REZTVBANSA-N	440.235	3.225	30	40	IGEB	
C=CCn1c(S[C@@H](C)C(=O)OCC)nc2ccc(I)cc2c1=O	2360106	LWGMKEYBJCXAMV-JTQLQIEISA-N	444.294	3.231	30	40	IGEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC	6508334	IEPMRFRDVLYORO-AQTBWJFISA-N	438.505	3.490	30	40	IGEB	
COc1ccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	13557266	QOEXACSQKLJJPO-DQBSXFRDSA-N	436.599	3.263	30	40	IGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)n1	13689593	SMVFXPAAXRTNQQ-IBGZPJMESA-N	428.920	3.277	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Cl)c1)c1ccncc1	20358881	JXOCCLVFAVOMKQ-FQEVSTJZSA-N	441.915	3.036	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1	32508293	POPDJEMRZWDLME-ANUZPMASSA-N	428.579	3.456	30	40	IGEB	
CC(=O)OC[C@@]12[C@H](OC(C)=O)C[C@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1	49022528	CNIWQELMLPUFOS-QRSAWGDSSA-N	434.529	3.358	30	40	IGEB	biogenic,in-vitro
C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973666	IWKNHOVYODTCAV-PZDISWOBSA-N	434.470	3.084	30	40	IGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1	100982580	VVYZFRSKWWPRGY-FXQYWIIBSA-N	433.420	3.154	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccc(OC)nc2)[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	257241075	HWMBQIGBLZCATG-HSZRJFAPSA-N	442.519	3.234	30	40	IGEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1	408621326	RIGHCZYXAWXFGX-UHFFFAOYSA-N	439.331	3.419	30	40	IGEB	
COc1ccccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	408742091	PCVRXUDKXNXUIE-RNDVCUHJSA-N	432.299	3.224	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1OC	791425	LGGSEHVURWPJQZ-BLVKFPJESA-N	431.872	3.316	30	40	IGEB	
C=C(C)Cc1c(OCC(=O)NCCO)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8764629	LAFAJCWCLRLRNA-UHFFFAOYSA-N	441.487	3.198	30	40	IGEB	biogenic
COC(=O)[C@H]1C(=O)C=C(Nc2ccc(OC)cc2[N+](=O)[O-])C[C@H]1c1ccc(OC)cc1	8846822	CGPVEQLKXPLWBV-LAUBAEHRSA-N	426.425	3.454	30	40	IGEB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1	9059177	DOAIOYAIQIGIEF-VQXFCIMOSA-N	426.498	3.044	30	40	IGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccc(Cl)cc1	9306590	FKTBSPVQLUFBFL-XCJAOTHZSA-N	434.970	3.293	30	40	IGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccccc1	12636869	XDWDMEAYSFKOGD-DVCONVQISA-N	447.513	3.029	30	40	IGEB	
N#Cc1ccc(NC(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cc1Cl	14015617	MRHWQRRJUADFQV-HXUWFJFHSA-N	427.869	3.322	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@H](CC)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c2ccccc21	17167282	JACYHYKXQAODKK-HMSHQKHKSA-N	435.911	3.256	30	40	IGEB	
COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(C)cc(=O)oc4c1)N(C)CC3)OCO2	20111734	GHNGNYPHJNRHSC-LJQANCHMSA-N	433.460	3.450	30	40	IGEB	biogenic
N#Cc1ccccc1NC(=O)CCSc1nnc(N2CCOCC2)n1-c1ccccc1	24900058	OKUBUYGKYXTGEO-UHFFFAOYSA-N	434.525	3.096	30	40	IGEB	
C=C[C@@H](CC(=O)OCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CCC)c1ccccc1	89955445	BTGNEQRZQLXURD-KRWDZBQOSA-N	438.528	3.500	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101306582	VBZKAYQKUNDJPT-UGJKGHESSA-N	434.970	3.180	30	40	IGEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1cccc(Cl)c1	409072796	DPJVESQQJGLUOT-UHFFFAOYSA-N	426.856	3.406	30	40	IGEB	
CC(C)C[C@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCO3)N1C(=O)c2ccccc2C1=O	9130428	JLNCWOYFUJHMEJ-NURJGKTBSA-N	432.476	3.182	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)o1	9271603	JEEJERWEYBQNTN-HOGKFDNTSA-N	448.523	3.456	30	40	IGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1	9510399	UFXQPBCUOJFEMX-MDXMNTSKSA-N	438.880	3.370	30	40	IGEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Br)cc2)n(C)c1=O	9519067	YSKFJKMSYBJNQN-ZDUSSCGKSA-N	444.333	3.023	30	40	IGEB	
C[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12913014	NFIGAZFMUVCSTK-HNNXBMFYSA-N	429.567	3.166	30	40	IGEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C	16740986	SQCAAKKINWLAIW-BFESSNOMSA-N	431.377	3.077	30	40	IGEB	
CC1CCN(c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2C[C@@H]2CCCO2)CC1	24746577	LRCKNNDSYDLSAM-IBGZPJMESA-N	440.573	3.296	30	40	IGEB	
Cc1ccc(N/N=C/c2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)c(C)c1	408718912	BJVJYNVBCWSNQX-LFVJCYFKSA-N	439.516	3.331	30	40	IGEB	
O=C(O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	1531383987	CUOUOIHEFXVQFH-ZMOGYAJESA-N	444.403	3.317	30	40	IGEB	
N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1	2621438	MVMQHIFQHKBCPO-UHFFFAOYSA-N	446.532	3.321	30	40	IGEB	
C[C@@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N1CCN(c2ccccc2)CC1	8747607	NZIRBDMMFDBQGI-HXUWFJFHSA-N	449.555	3.424	30	40	IGEB	
COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(OC)cc2[N+](=O)[O-])C[C@H]1c1ccc(OC)cc1	8846824	CGPVEQLKXPLWBV-UWJYYQICSA-N	426.425	3.454	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9379865	UEKFVYMAJFLZER-AZUAARDMSA-N	438.436	3.361	30	40	IGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20133652	OPQZHMUXENLHQT-FQEVSTJZSA-N	435.436	3.481	30	40	IGEB	
CC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S1	21862187	JBARAROFEAKYDK-JOYOIKCWSA-N	431.299	3.006	30	40	IGEB	
C(=N\Nc1ccc(N2CCOCC2)nn1)\C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1	38186169	JRHFUNNXJGOFCC-XBAKAMDUSA-N	446.555	3.175	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(S(N)(=O)=O)ccc21	100874682	VVGBTLKCXWTYJY-QJOMJCCJSA-N	441.456	3.296	30	40	IGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1	101219130	QOGIVONODYDXGI-MLSMKVKPSA-N	443.550	3.199	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)cc1	101310608	XQDZBBVZTVEXIK-SBONIWPVSA-N	444.578	3.156	30	40	IGEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	102169277	YFRSFMGQKCGBTK-HOGKFDNTSA-N	437.540	3.408	30	40	IGEB	
C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1	216878696	SQDKXTXCWUGXBR-UHFFFAOYSA-N	449.960	3.093	30	40	IGEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3c(CC)cccc23)C1=O	409148872	SZWBBAVCXXYWRG-UYRXBGFRSA-N	439.537	3.285	30	40	IGEB	
C=C(C)[C@H](O)CC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC(=O)C(CO)=CC1	1772591240	NROSZFYAWYCTMA-HECCSYQRSA-N	432.557	3.343	30	40	IGEB	
COc1cccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9579708	MONGMCCYJHQDFN-MFHOCOOASA-N	444.578	3.320	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc1	16805249	CSEIDHIJPJSCID-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H]2CCSc3ccccc32)CC1	18134474	YLTLMRRCZWXBJM-IBGZPJMESA-N	441.578	3.312	30	40	IGEB	
N#C[C@@]1(C(N)=O)[C@H](c2ccncc2)[C@H](C(=O)c2ccccc2)N2c3ccc(F)cc3C=C[C@@H]21	33821887	NWJZFSKIYHAFQR-FCBCXNLDSA-N	438.462	3.467	30	40	IGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1	33834307	XIUBFOXEKKWPSD-JJXUHFIVSA-N	441.524	3.188	30	40	IGEB	
CC(C)n1cnnc1[C@H]1CCCN(S(=O)(=O)c2cc(Br)cc(C#N)c2)C1	95461610	PUHVENRGHFWIGJ-AWEZNQCLSA-N	438.351	3.061	30	40	IGEB	
Cc1ccc(NC(=O)COc2ccccc2C=Nn2c(O)nc3ccccc3c2=O)cc1	409358646	KWIPACGLTZVTIC-UHFFFAOYSA-N	428.448	3.310	30	40	IGEB	
COCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2cc(Cl)ccc2c1=O	3442638	BSCAICFMQSCYQV-UHFFFAOYSA-N	428.901	3.299	30	40	IGEB	
C[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)NC1(C#N)CCCCC1	8929151	BXTMZLBKKMSJJG-INIZCTEOSA-N	445.475	3.375	30	40	IGEB	
CN(C)c1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9581030	PFVOIHMNXBYXST-ZSBAHVMLSA-N	435.615	3.324	30	40	IGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(Br)ccc1F	15887093	JWSUAHYWMAWYSY-UHFFFAOYSA-N	440.294	3.311	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@@H](C)C[C@@H](C)C2)cs1	32885687	SKABEVFUWAKKQZ-OKILXGFUSA-N	427.574	3.369	30	40	IGEB	
N#Cc1cccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)c1	57472990	CYPWAGLEJMEGQA-UHFFFAOYSA-N	444.878	3.375	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(O)cc2)/C1=C(O)/C=C/c1ccccc1	102663832	WJLYSBACXGRQLS-FJLYJQKTSA-N	448.519	3.092	30	40	IGEB	
CC(=O)/C(C(=O)COC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)=C(\C)N	102864264	NFTNQWMXZGTGNK-MAGMUUGSSA-N	442.899	3.135	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1	102890911	NOIHRFZSKCIVKX-IUOUCKIRSA-N	436.508	3.002	30	40	IGEB	
COc1ccccc1N1CCN(C[C@@H]2C(=O)O[C@]34[C@H]2CC[C@H](C)[C@H]3CC[C@@]2(C)O[C@H]42)CC1	103554193	SRNHEUPEANGIAG-RCEAJRNHSA-N	440.584	3.343	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(N(C)C)cc1	4761374	PLJHZMFDXTUSGY-YFZFPPMRSA-N	440.540	3.317	30	40	IGEB	
N#CCSc1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1	9442677	BGEHVWYFTONRHC-UHFFFAOYSA-N	433.489	3.367	30	40	IGEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O	9519068	YSKFJKMSYBJNQN-CYBMUJFWSA-N	444.333	3.023	30	40	IGEB	
CCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C	14596536	KQTUTKXKYGIRSU-UHFFFAOYSA-N	444.469	3.102	30	40	IGEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15894523	UGDAJKIKSDAHII-ZPTLURPKSA-N	434.583	3.461	30	40	IGEB	
NC(N)=NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1	16997606	IKWSULXYCUQIIT-OAQYLSRUSA-N	433.512	3.127	30	40	IGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32635154	AFGULCOIOPSFKY-VTMPUIQDSA-N	431.377	3.097	30	40	IGEB	
CN(C)CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1ccccc1OC(F)(F)F	78714348	GNEUMOSSHOAWLL-UHFFFAOYSA-N	427.448	3.209	30	40	IGEB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N(CCC#N)CCC(F)(F)F	79072058	VGOVXAHIBKHRHB-UHFFFAOYSA-N	436.360	3.387	30	40	IGEB	
COCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccccc1	103370650	SZNNUVKHSBWBDW-XGIGFIBQSA-N	428.470	3.202	30	40	IGEB	
CCOC(=O)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1	408740504	GOJCAKXTXAZARA-CNPYVQQSSA-N	429.885	3.283	30	40	IGEB	
CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)CC2=O)cc1	9665063	ILGCMNRPGFXAKE-INIZCTEOSA-N	425.872	3.309	30	40	IGEB	
CCCn1/c(=N/C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3cccc(C)c3nc21	11690818	YIWSSJKMGRVEAN-XAYXJRQQSA-N	441.491	3.379	30	40	IGEB	
O=C(/C=C/c1ccc(Br)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12853609	DAVVIMVPMYDJCN-XVNBXDOJSA-N	442.356	3.428	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cc2C1=O	12977982	MTMNFEYQELQUAV-UHFFFAOYSA-N	445.397	3.198	30	40	IGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC(C)C)c2)c(C)n1	13732077	AIYPQXKRBKIGHB-OAQYLSRUSA-N	438.528	3.021	30	40	IGEB	
N#Cc1ccccc1NC(=O)CCCC(=O)N1CCc2c(cccc2N2CCOC2=O)C1	89809528	YLWFEBWKUPKAED-UHFFFAOYSA-N	432.480	3.209	30	40	IGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102926184	DPFMCYIVZSASJN-YDJIHCHBSA-N	432.436	3.303	30	40	IGEB	
C[C@H]1CC[C@@H]2[C@H](CN3CCN(c4ccccc4F)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103541305	UDPFOMKNYCYJOB-HYQJUEHASA-N	428.548	3.473	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1cc(OC)c(OC)c(OC)c1	103884116	DOKVTGWPNNRBHD-LFVOPCPISA-N	445.468	3.072	30	40	IGEB	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](OC(=O)CCC(=O)NCC(=O)O)CC[C@H]12	253501687	RLFOIGCXWCVLEV-JGIRVKCPSA-N	445.556	3.411	30	40	IGEB	
CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2O)S/C1=N/c1ccc(N2CCOCC2)cc1	408928573	CSMIDNIBFAZXCC-VJGKAAADSA-N	440.481	3.371	30	40	IGEB	
O=C(c1ccc2nnc(S)n2c1)N1C[C@@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	1179605402	POASXUIWBKJETB-OCAPTIKFSA-N	446.323	3.261	30	40	IGEB	
C[C@@H]1CCC/C(=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)C1	9459308	CPYCHTZJEKCIFY-ZSEHCBJVSA-N	428.924	3.113	30	40	IGEB	
C=CCN1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccc(F)cc2)CC1	22929303	LVIHWJSIZWPGRM-NRFANRHFSA-N	426.927	3.407	30	40	IGEB	
N#Cc1ccc(CN2CCN(C(=O)CCC(=O)c3ccc4c(c3)OCCCO4)CC2)cc1	23438546	SCZDTRCQVNCECM-UHFFFAOYSA-N	433.508	3.027	30	40	IGEB	
COc1ccc(-c2nc(SCC(=O)Nc3ccc(F)c(F)c3F)[nH]c(=O)c2C#N)cc1	30587735	KYPHAISWYAGLCV-UHFFFAOYSA-N	446.410	3.465	30	40	IGEB	
N/C(=N\OCC(=O)NCc1ccc(F)cc1)c1ccc(COc2ccccc2F)cc1	58023749	LVBUHPLOOZADTB-UHFFFAOYSA-N	425.435	3.497	30	40	IGEB	
COc1ccccc1N1CCN(C[C@@H]2C(=O)O[C@@H]3C4=C(C)C(=O)C=C[C@]4(C)CC[C@H]32)CC1	61991195	ZPFCKLJVWGPBDI-MFSGBWHHSA-N	436.552	3.231	30	40	IGEB	biogenic
N#C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(Br)c1	89774388	PUHCSTHVELBCRW-OAHLLOKOSA-N	443.269	3.369	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1OC	102926116	CWPWXPROMAJVLY-GDINMXIOSA-N	429.494	3.366	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O	408534190	LQDAPDNYBNPCET-NSHDSACASA-N	434.221	3.198	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(O)c1)c1cc2ccccc2o1	703027	DLMAZBSGNLWFRS-QFIPXVFZSA-N	448.475	3.049	30	40	IGEB	
COc1cc(/C=N/N2C(=O)[C@@H](C)SC2=S)ccc1OCC(=O)Nc1ccccc1	2798498	SSMIDYRHBWOPEA-SRRANQMSSA-N	429.523	3.295	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(C)c(C)c2c1=O	3470462	FUZIWPKANNHWFY-UHFFFAOYSA-N	434.568	3.152	30	40	IGEB	
CCOC(=O)COc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12	6194877	PGIHYXXOMBJZPD-OAQYLSRUSA-N	433.460	3.370	30	40	IGEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n(C)c3nc12	9297223	JAPORPRWSJKFMW-UHFFFAOYSA-N	432.311	3.307	30	40	IGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1	9339596	IXMVVMPFGGMFAX-HXUWFJFHSA-N	428.485	3.135	30	40	IGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1	13728980	LJQPJOLVXGEQSW-FQEVSTJZSA-N	436.443	3.094	30	40	IGEB	
CCCCn1c(N)c(N(CCC)C(=O)c2ccc(C#Cc3ccccc3)cc2)c(=O)[nH]c1=O	16444812	OSCCEDGLZNEOKE-UHFFFAOYSA-N	444.535	3.376	30	40	IGEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@@H]2CCCO2)CCO1	19015974	RWZTZHWAIYMLNA-GBXCKJPGSA-N	440.565	3.036	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN(C)C)cc1	20309159	VZFMRKIFWXVXPG-IBGZPJMESA-N	430.888	3.194	30	40	IGEB	
C[C@@H]1CN(c2oc(/C=C3/SC(=S)N(Cc4ccco4)C3=O)nc2C#N)C[C@@H](C)O1	27022976	VCIOUIBIKXBBGT-QGCWCCPISA-N	430.511	3.154	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9379866	UEKFVYMAJFLZER-ICSRJNTNSA-N	438.436	3.361	30	40	IGEB	
C=CCOc1cc(Br)c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1OC	10060003	IYUGIFSPCOPHBL-XNTDXEJSSA-N	429.270	3.484	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCOC)cc1OC	102531031	KGOBHLBNGWNWEJ-JBCNATCCSA-N	425.481	3.470	30	40	IGEB	
C=CCN1CCN(C(=O)[C@H](C)N2CCCC2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	257302868	SESYVLMXNLCXRV-RDPSFJRHSA-N	432.568	3.001	30	40	IGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OC	408919416	XNNZRMFBZRLCLG-UQBFBZJBSA-N	445.313	3.243	30	40	IGEB	
N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCC[C@@H](Cn2cnc3ccccc32)C1	614235966	RYWPZPWHFKOIDZ-LJQANCHMSA-N	439.523	3.444	30	40	IGEB	
COC(=O)[C@@H](/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Cl)cc1Cl	8671092	PJWKNGPDPAAESU-MSGYXIIISA-N	440.239	3.376	30	40	IGEB	
COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)O)S2)cc1OCc1ccccc1Cl	8683265	UDKPBBQVEDZQNJ-KQFRHJRUSA-N	447.900	3.324	30	40	IGEB	
C=CCc1cccc([C@@H]2OCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)c1O	8971935	JTINNEJPYTVEOV-DEOSSOPVSA-N	443.503	3.259	30	40	IGEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4OC)CC3)o2)cc1OC	12418455	PMYQWFYANVJTIA-UHFFFAOYSA-N	448.479	3.201	30	40	IGEB	
COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4O)CC3=O)Nc3ncnn32)cc(OC)c1OC	13593627	YWFDAIXEBRXIIU-WHEQGISXSA-N	448.479	3.425	30	40	IGEB	
C/C(=N\Nc1cc(C)nc(N2CCOCC2)n1)c1ccc(I)cc1	13800774	JJEYZWBIYSNHPA-FYJGNVAPSA-N	437.285	3.062	30	40	IGEB	
Cc1nc2n(c(=O)c1CCN1CCC(/C(=N/O)c3ccc(F)cc3F)CC1)CCCC2	22066454	BRCINVRBDDVLDW-QYQHSDTDSA-N	430.499	3.299	30	40	IGEB	in-vitro
C=CCOc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	30940632	RCPZQXLEXMEAML-LJQANCHMSA-N	436.917	3.461	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102803755	CMOCTXSJNCHBTO-JBCNATCCSA-N	447.491	3.412	30	40	IGEB	
CC/N=C1\S/C(=C\c2cc(Br)c(OCC(=O)O)c(OC)c2)C(=O)N1CC	408849297	VYLFJOHMINCEEG-HEOMYIDWSA-N	443.319	3.233	30	40	IGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	409331856	OWMKSYQCJNTRPQ-HKUYNNGSSA-N	441.601	3.490	30	40	IGEB	
COC(=O)c1ccc(COc2c(/C=N/n3c(S)nnc3C(F)F)cccc2OC)o1	2793173	OLPOVKZGLQGZHG-ODCIPOBUSA-N	438.412	3.354	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCCCc1nc(-c2cccs2)no1	9930153	XPPYORKUAURBLC-UHFFFAOYSA-N	439.541	3.437	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc(C)cc2c1=O	13566213	FXQPUOPSKKRYCQ-UHFFFAOYSA-N	429.523	3.454	30	40	IGEB	
NC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1	13880940	ZNSVGYQTWKGMAU-MXSHWAGGSA-N	437.521	3.334	30	40	IGEB	
Cc1c2c(C(F)F)cc(=O)n(CCC(=O)Nc3sc4c(c3C#N)CCC4)c2nn1C	36621476	QYYMSHBTCZXBNG-UHFFFAOYSA-N	431.468	3.432	30	40	IGEB	
Cc1oc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1S(=O)(=O)N(C)c1ccccc1	40285707	MQJHRZDVXQWBSK-UHFFFAOYSA-N	443.529	3.303	30	40	IGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(c4ccc(F)cc4)CC3)C(=O)O[C@@H]1C2	61992844	FIUCPZNGVDJLBY-KAVBHCITSA-N	428.548	3.475	30	40	IGEB	biogenic
C=CCN1CCN(C(=O)c2cnccn2)[C@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O	1848351778	QRAVHDWYCLWMOJ-XMMPIXPASA-N	442.519	3.234	30	40	IGEB	
COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1[N+](=O)[O-]	2664339	MSKAUOCACXXGSR-LLVKDONJSA-N	429.454	3.457	30	40	IGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C	16740988	RQWLZMKERICUPH-SGOHWPKCSA-N	445.404	3.467	30	40	IGEB	
N#Cc1ccc(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1Cl	19625481	KNTMBWFIZMATCZ-UHFFFAOYSA-N	428.901	3.011	30	40	IGEB	
C=CCNC(=S)N/N=C/c1ccc(O[C@@H](NC(=O)CC)C(Cl)(Cl)Cl)cc1	19833273	PGHVLHBONWGOMS-YVJZOELXSA-N	437.780	3.272	30	40	IGEB	
Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c(C#N)c1C	20836537	PNHSYLSZRAZNJK-CHWSQXEVSA-N	433.555	3.287	30	40	IGEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2cccnc2-n2cccn2)CC1	25012658	JVBZFSYFQFAADP-UHFFFAOYSA-N	429.440	3.242	30	40	IGEB	
CCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	253979166	BMCQMVFGOVHVNG-HVSBEHTASA-N	432.557	3.133	30	40	IGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H]3CC[C@H](O)CC3)C[C@H]1C)C2=O	604405948	USHMRVWHXWNDGN-RMMRPTOKSA-N	435.904	3.057	30	40	IGEB	biogenic
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1cccs1	8834259	CAQDLEPAHYXQIJ-RLBWVDARSA-N	449.579	3.260	30	40	IGEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	8974089	BMTQJQDHCZXORC-NMQZXRHPSA-N	436.942	3.020	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	9487004	TYLCTUUIYHZJGF-IOGQSSPCSA-N	434.970	3.180	30	40	IGEB	
C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3	9764320	IRPQPAPFAOUKHK-LBPRGKRZSA-N	448.614	3.485	30	40	IGEB	
C=CCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)nnc1-c1cccnc1	10196329	OMERMOOKYRFNSQ-HNNXBMFYSA-N	437.525	3.267	30	40	IGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1	12412974	SSKVTBHYWJLZNR-XFAGBWLFSA-N	449.503	3.497	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	19015493	OTYMQPYTMQFSTB-DEOSSOPVSA-N	426.520	3.473	30	40	IGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccccn1	19857873	CJQWKVCDYDFSDQ-VMDGZTHMSA-N	438.505	3.077	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)cc1	101309313	TWYLLKMLEIMINV-SFEJASTKSA-N	444.578	3.156	30	40	IGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1	101317551	RVFJTAGKELLEKQ-LPDJZZSPSA-N	442.562	3.277	30	40	IGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1	102741162	LRFYMRUAJBHPPZ-LFVOPCPISA-N	429.904	3.117	30	40	IGEB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1Cl	226047554	LANMLJZPUZDXQV-UHFFFAOYSA-N	433.917	3.163	30	40	IGEB	
CCOc1ccc(N2C(=O)C[C@H](S/C(N)=N/N=C/c3ccnc4ccccc34)C2=O)cc1	3022741	SABKBXSAUVSONV-MOYYISEASA-N	447.520	3.347	30	40	IGEB	
CCOC(=O)/N=C(\NC(=O)OCC)N1CCN(c2ccnc3cc(Cl)ccc23)CC1	5759141	HGFSJSJUJARTGZ-UHFFFAOYSA-N	433.896	3.269	30	40	IGEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Br)ccc21	10058821	BDFIQHIGWPYRBX-OAQYLSRUSA-N	444.281	3.214	30	40	IGEB	
CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N(CCOC)CCOC	15906379	ZNKXHLIJGFWYLM-HZHRSRAPSA-N	425.835	3.242	30	40	IGEB	
COc1ccc(CC/N=C(\N)NC=C2C(=O)CC(c3ccccc3Cl)CC2=O)cc1	20248404	ZWEKDVSTBAHLTN-UHFFFAOYSA-N	425.916	3.395	30	40	IGEB	
CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C(=O)N1C	33734073	RQRVVOZINNHJSJ-RVFNTIOESA-N	425.510	3.356	30	40	IGEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312980	WAYHRCKPJDJPOE-FZVFMAQTSA-N	432.542	3.287	30	40	IGEB	
N#CCc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1	223231072	IZFYSNJUPUFDKW-UHFFFAOYSA-N	433.902	3.311	30	40	IGEB	
COC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1=O	408996825	FENGTXCVDRLYPU-ZDLGFXPLSA-N	426.856	3.318	30	40	IGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)O	409286904	REULPWNFMITROA-LLVKDONJSA-N	430.258	3.202	30	40	IGEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(Br)cc1	2092004	XWMPPGDKNKMFAU-LCLGRWFKSA-N	437.297	3.060	30	40	IGEB	biogenic
COc1cc2nc(CSc3nnc(-c4ccccc4)o3)n(CC#N)c(=O)c2cc1OC	3305871	DGDBHRARRTWYPR-UHFFFAOYSA-N	435.465	3.280	30	40	IGEB	
COC(=O)C(C(=O)CSc1nnc(-c2ccc(OC)cc2)o1)=C1Nc2ccccc2N1	9633168	RQYBXEMKBSAJDV-UHFFFAOYSA-N	438.465	3.329	30	40	IGEB	
CN(C)CCNc1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nc1C#N	12421325	OIXOBEYHEGEQFY-UHFFFAOYSA-N	439.541	3.007	30	40	IGEB	
Cc1c(C)n(CCN(C)C)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12	13624087	NWVUYXIVQLLAOE-BHGWPJFGSA-N	425.924	3.462	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccncc1	20219803	BLIZMDAYYGBTSZ-QFIPXVFZSA-N	447.539	3.348	30	40	IGEB	
Cc1c2c(cc3c1O/C(=C/c1ccc(F)cc1)C3=O)CN([C@H]1CCS(=O)(=O)C1)CO2	57176061	AWWDXSOOSHHADS-WPJYADHBSA-N	429.469	3.089	30	40	IGEB	
N#Cc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1	139346517	HSXDTDWLZLGHBK-UHFFFAOYSA-N	444.878	3.375	30	40	IGEB	
C=CCOc1cccc(NC(=O)[C@H](CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1	222525253	YTOFMTTYIIALFU-IBGZPJMESA-N	433.486	3.343	30	40	IGEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)o1	409134160	MZHQPZVGYWVFCJ-ATVHPVEESA-N	431.495	3.196	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	8834060	HFWRHWYJQZYGIG-RORWIDQYSA-N	430.507	3.248	30	40	IGEB	
C=CCn1c(SCC(=O)NCCOc2ccc(OCC)cc2)nc2sccc2c1=O	10495078	QJJZRUADMUCDTO-UHFFFAOYSA-N	445.566	3.330	30	40	IGEB	
O=C(O)COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1	12348039	MEAFCJLUBBFKGC-FQEVSTJZSA-N	431.448	3.194	30	40	IGEB	
C=CCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1[C@@H]1CCS(=O)(=O)C1	21999571	VOQHDYVZVIQUER-OAHLLOKOSA-N	434.587	3.094	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCO2	96309643	VEIUKVZTNZQKPE-OAQYLSRUSA-N	431.448	3.280	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	102672824	RGFPZEQXRZASNX-YMYHBSLRSA-N	432.542	3.450	30	40	IGEB	
C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)ccc1OC	102960477	BFNBGAKFAOZZJW-NZSCJIQFSA-N	438.509	3.007	30	40	IGEB	
CN(C)c1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	408534847	MQUKFLLSKDVQBH-INIZCTEOSA-N	429.274	3.117	30	40	IGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br	408814659	VXUODJARCFZVMI-RVDMUPIBSA-N	425.238	3.128	30	40	IGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Br	408875356	DTJQFGRMNXOKGM-PTNGSMBKSA-N	441.306	3.292	30	40	IGEB	
COC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC	408960663	HRSSCZDWLLLKLP-WOJGMQOQSA-N	428.466	3.147	30	40	IGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1	409130172	LXXROFDAGBBBTB-XSFVSMFZSA-N	448.475	3.158	30	40	IGEB	
C#CCN(C(=O)[C@@H]1CC(c2ccccn2)=NO1)[C@H]1CCOc2ccc(Br)cc21	1538199381	RFPXSQHPAMIJGM-ICSRJNTNSA-N	440.297	3.323	30	40	IGEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccc(OC)cc1	6155947	SNOWPRAJENOVDH-IRLDBZIGSA-N	443.521	3.386	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(O)c3)ccc2O1	9312532	DFWZAZBAQUKKKJ-IVZQSRNASA-N	436.508	3.246	30	40	IGEB	
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2n[nH]c(=O)c3ccccc23)cc1OC	9986663	ZSPRNHDHQYWFMC-SFHVURJKSA-N	449.507	3.318	30	40	IGEB	
COCc1cc(C)nc(N/N=C\c2ccc(OCC(=O)O)c(Br)c2)c1C#N	28640869	YCURIOLCLCYWKZ-WNFQYIGGSA-N	433.262	3.080	30	40	IGEB	
CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)nc1O	8763060	RDASNEXWIRCFSI-UHFFFAOYSA-N	428.495	3.108	30	40	IGEB	
CC(C)(C)P(=NC(=S)N/N=C/c1ccsc1)(N1CCOCC1)N1CCOCC1	9144436	RFTNQPRQTZPYQV-XMHGGMMESA-N	443.579	3.451	30	40	IGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N1CCc2ccccc21	9263330	NJNJJHOFDAKYIJ-UHFFFAOYSA-N	447.564	3.384	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cccc(OCC)c21	100910220	OEPSAZYXIQXMBG-VHXPQNKSSA-N	433.489	3.129	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	101309559	ZFVGKOYUKPDIAA-DZNXQGIDSA-N	436.505	3.199	30	40	IGEB	
NC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409281110	KJEHMTOXUGSTOS-UHFFFAOYSA-N	449.467	3.099	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1	8738412	QQYZQMKUFKRPQC-OAQYLSRUSA-N	441.480	3.333	30	40	IGEB	biogenic
C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccc(C#N)cc1	9011405	SBKOZYBXPSOXHC-AWEZNQCLSA-N	443.415	3.131	30	40	IGEB	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	9357150	WJGQJIXDKNJNQZ-SFHVURJKSA-N	443.297	3.164	30	40	IGEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/[C@H](C)c3ccccc3)NC2=O)c([N+](=O)[O-])c1	9540280	CDAOKTCPMZLTDW-SJKOYZFVSA-N	428.470	3.281	30	40	IGEB	
COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1	12585405	ARHXBAJDRRBJMA-JEBJBBSMSA-N	427.482	3.072	30	40	IGEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccn3)CC2)nnc1C1CCCCC1	14250788	QUBZUIGRZVQUNA-UHFFFAOYSA-N	426.590	3.348	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1	102804770	SRGZVNHJIKAJBP-JBCNATCCSA-N	425.481	3.470	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102862701	GMDDZEXJLYFHOL-LFVOPCPISA-N	426.425	3.062	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	219750493	LBVJTPDECADYBV-IBGZPJMESA-N	447.944	3.048	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@H]1C(=O)NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C1=O	408531886	HKMXOFVHIKNKNA-TZQJONAQSA-N	434.290	3.043	30	40	IGEB	
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc(O)cc3O)C(=O)N2CC)cc1	8763647	FILOIAADIMFNCK-HVEIJDALSA-N	432.523	3.341	30	40	IGEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4)c(=O)n32)cc1	8854000	DAJHZNRROQGOMF-SRKIZSPNSA-N	438.936	3.486	30	40	IGEB	
CCOc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@H](CC)S3)c2)cc1	12488425	CGIBIKYKNGYDOH-LANLRWRYSA-N	447.538	3.185	30	40	IGEB	
Cc1nc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)c(C#N)c(C)c1C	12635520	KMHXEBFIOZWZIC-UHFFFAOYSA-N	426.498	3.480	30	40	IGEB	
C=CCN(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2c(s1)CCCC2	15968819	JGJZOHLNSHBXQX-HNNXBMFYSA-N	439.537	3.365	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1OC	20233017	PTTUVMQGZCTRRS-LJQANCHMSA-N	430.526	3.295	30	40	IGEB	
O=C1/C(=C/c2ccccc2Cl)Oc2c1ccc1c2CN(CCN2CCOCC2)CO1	22807585	RULUHWURXMMPLK-BKUYFWCQSA-N	426.900	3.440	30	40	IGEB	
C=CCn1c(=O)/c(=C\c2cccs2)s/c1=C(\C#N)C(=O)c1c(C)[nH]c2ccccc12	33405603	SQZAWDUUAJWELA-PNDKQXTFSA-N	431.542	3.333	30	40	IGEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(S(=O)(=O)Nc3ccccc3C#N)cc2)C1	95977810	OKOCTARLYBYCRT-IYBDPMFKSA-N	433.555	3.026	30	40	IGEB	
N#CCc1cccc(S(=O)(=O)N2CCC[C@@H](NC(=O)c3ccc4ccccc4c3)C2)c1	619490661	ZJLHSVSFECHNDW-JOCHJYFZSA-N	433.533	3.489	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	716756	JEQZSBPOKPULDU-KRWDZBQOSA-N	431.485	3.203	30	40	IGEB	biogenic
COc1ccc(/C=N/OCc2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1OC	2233577	DIJNGWLRCYMNLS-KBKYJPHKSA-N	443.467	3.090	30	40	IGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1C1CC1	3304336	LOPMANPTHLMFLM-OAHLLOKOSA-N	438.557	3.259	30	40	IGEB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1	9391512	MLQYIADSNWAROB-UHFFFAOYSA-N	446.598	3.282	30	40	IGEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)N4CCN(C)CC4)c3)c(=O)c2c1	20718111	NJTOZSQWBDTNQS-UHFFFAOYSA-N	432.524	3.037	30	40	IGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1	71796235	CWLSFHPZQJZSNI-PKTZIBPZSA-N	445.519	3.402	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)cc(C)c1	101309453	YJDPBBOGMZBGER-NSARFRHESA-N	444.578	3.156	30	40	IGEB	
O=C(c1ccc2nnc(S)n2c1)N1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	1179605401	POASXUIWBKJETB-HTQZYQBOSA-N	446.323	3.261	30	40	IGEB	
COc1ccc(CCNC[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)cc1OC	4082205	UABYFWCFZIPIIH-JIAZJEIESA-N	429.557	3.363	30	40	IGEB	biogenic
C=CCn1c(SCC(=O)NC(=O)c2ccccc2OC)nc2cc(Cl)ccc2c1=O	13130968	MOLZOQLKAYJFKA-UHFFFAOYSA-N	443.912	3.293	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)cc1	32502598	JWGIVHXZASZMKP-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)c1	32506122	KOFWYFNSHUOUPA-ANUZPMASSA-N	428.579	3.456	30	40	IGEB	
OC([C@H]1C=C[C@@]2(COC(C(F)(F)F)(C(F)(F)F)O2)O1)(C(F)(F)F)C(F)(F)F	98002620	BSJYDNSPMMFQLY-RFZPGFLSSA-N	430.141	3.361	30	40	IGEB	
C=CCn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21	100911224	ZVCSAKLKGHJUJE-QURGRASLSA-N	446.550	3.197	30	40	IGEB	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CN1C(=O)[C@H]2C=CC=C[C@H]2C1=O	101656259	JIHHTLHHALRIFF-DZIBZFBXSA-N	446.532	3.243	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	408695750	YFLAVCOVQUBKGR-UHFFFAOYSA-N	449.960	3.441	30	40	IGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	409363168	UVUQJGQVOXWXIF-UHFFFAOYSA-N	446.419	3.480	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OCC)c1O	1106532	DUGDZHKWYNBPJW-GZTJUZNOSA-N	426.469	3.490	30	40	IGEB	
CCOc1cc(C#N)c(NC(=O)CSc2nc(C)cc3c2C(=O)OC3)cc1OCC	1428500	MQBSSUPBZNIMAF-UHFFFAOYSA-N	427.482	3.460	30	40	IGEB	
CCN(CC)C(=O)c1sc(NC(=O)c2c(Br)c(C)nn2C)c(C#N)c1C	2781895	UHZSRDLFVURZSJ-UHFFFAOYSA-N	438.351	3.467	30	40	IGEB	
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	4962903	CKIGQNUZJRVHRG-BRJLIKDPSA-N	430.468	3.133	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	13571826	ZRGIXEWYGWIAHE-MMCXBBQTSA-N	448.997	3.222	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	19635778	SPZWUCJBIAZJLF-WILYLXEWSA-N	442.468	3.079	30	40	IGEB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2)cc1	21025726	GNHGUYGAKRFJNT-UHFFFAOYSA-N	435.505	3.396	30	40	IGEB	
CCOc1ccc(N(CCC#N)C(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)cc1	31632281	WAOSNSFRLPTDAY-XMMPIXPASA-N	434.496	3.108	30	40	IGEB	
COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C#N)c3)c2c1=O	65113538	ZWBUHMVIBJYIFC-UHFFFAOYSA-N	441.491	3.412	30	40	IGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	101317286	KGDUJKOFTSFIDP-OOADYSHXSA-N	436.942	3.020	30	40	IGEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)[C@]2(O)[C@@H](OC)O1	253370384	QBTPSJBCRQLPLW-MKFZORPFSA-N	438.904	3.119	30	40	IGEB	biogenic,in-vitro
CC(=O)c1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408739845	AXTHDYOAISDBAE-PPAWOMOGSA-N	444.310	3.418	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccs1	4766695	OPNOQFNEPIKROC-YXKFXFPPSA-N	447.553	3.329	30	40	IGEB	
CN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1C#N	12913172	HLPZUZLAJUAWGW-UHFFFAOYSA-N	435.505	3.396	30	40	IGEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@H]2CCCO2)CCO1	19015978	RWZTZHWAIYMLNA-HYBUGGRVSA-N	440.565	3.036	30	40	IGEB	
C=CCN(c1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1)S(C)(=O)=O	224607376	CRUVQESQUWAMFP-UHFFFAOYSA-N	427.570	3.164	30	40	IGEB	
C#CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c2ccccc21	409237848	JYEFWLCYHRCLOV-KGENOOAVSA-N	426.476	3.368	30	40	IGEB	
CCCCn1c(SCC(=O)c2ccc(C#N)cc2)nc2cc(S(N)(=O)=O)ccc21	6199011	DDGZWKYFBWZGHX-UHFFFAOYSA-N	428.539	3.330	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1	9015297	BOLUAHJTTSXMQB-OYHNWAKOSA-N	436.508	3.159	30	40	IGEB	
Cc1ccc(S(=O)(=O)[C@@H](C#N)c2cnn(-c3ccccc3)c(=O)c2Br)cc1	9137893	JBMGTARIZXKLSJ-KRWDZBQOSA-N	444.310	3.342	30	40	IGEB	
COC(=O)c1ccc([C@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)cc1	18182007	VNEJLCQYJZSXOV-INIZCTEOSA-N	429.432	3.343	30	40	IGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32507575	NKOGVINBCWFULR-WUPXRIJDSA-N	436.477	3.233	30	40	IGEB	
CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)ccc21	40051059	XJWSSKFAMONZSZ-UHFFFAOYSA-N	431.517	3.446	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)cc1	101312856	WAVZKEZDBGVSBD-LPDJZZSPSA-N	444.578	3.156	30	40	IGEB	
CCOC(=O)Cc1csc(N/N=C2\S/C(=C/Nc3ccccc3)C(=O)N2CC)n1	104303295	YFRHPTRPLZLDBS-SGDRXCCESA-N	431.543	3.480	30	40	IGEB	
CCOc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	408536544	RWMLBYNVKHANLT-MRXNPFEDSA-N	430.258	3.449	30	40	IGEB	
C/N=C1\S/C(=C\c2cc(Br)c(I)o2)C(=O)N1C	408950941	GXCNVEGNLFMRDA-OECUWBMNSA-N	427.061	3.179	30	40	IGEB	
COc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC	8385896	XZRVDKAPKQTQSG-CPUXBYDOSA-N	440.525	3.353	30	40	IGEB	
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(C)c(C)c2)CC1	8687214	QDRZGVYHJHZZEC-QFIPXVFZSA-N	449.580	3.427	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	9187551	ZRGIXEWYGWIAHE-NCCQTLTRSA-N	448.997	3.222	30	40	IGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)C1	9234025	LJXSZMOPFYBXIA-IBGZPJMESA-N	435.524	3.284	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\S(=O)(=O)c1cccs1	11859824	VJPJYPMQIVRBAQ-ITZAQCPESA-N	437.568	3.094	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1cccc(OC)c1	13567983	SHYUYFLURHUERK-YHBQJITHSA-N	427.497	3.261	30	40	IGEB	
CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NCCO)C2=O)cc1	15930080	WGJIROOKYHXEQT-LJQANCHMSA-N	427.526	3.110	30	40	IGEB	
O=C1O[C@@H](C[N+]2(Cc3ccc([N+](=O)[O-])o3)CCCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	16991375	CFHDOHIVNHALCZ-OVEPSTSESA-N	448.412	3.045	30	40	IGEB	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1	32910343	NXQSGZUENJSGBT-SFHVURJKSA-N	435.885	3.194	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1	104175852	OWBISYYDKDZOHG-YDJIHCHBSA-N	437.452	3.005	30	40	IGEB	
Oc1c(Cl)cc(Br)cc1C=NNc1ncc(F)c(N2CCOCC2)n1	254871819	BFQFMABDPKBSAY-UHFFFAOYSA-N	430.665	3.020	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1	409297337	KGONYXVYWYMAID-UHFFFAOYSA-N	441.329	3.440	30	40	IGEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(Oc2ccc([N+](=O)[O-])cn2)c1	409342711	HETOHZLYSKIRAJ-UHFFFAOYSA-N	446.423	3.146	30	40	IGEB	
COc1cc(CCNC(C)=O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1OC	8856669	JCXMNHQXNHEWDP-VQHVLOKHSA-N	443.496	3.304	30	40	IGEB	biogenic
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1	8919098	NNPOMADWLQPBJQ-NRFANRHFSA-N	436.487	3.312	30	40	IGEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)[C@H]3CC(=O)Nc4ccccc43)CCCCC2)cn1	12144140	UXOHSPHODJWIMT-FQEVSTJZSA-N	430.508	3.337	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	13554793	FEDYFLLBGGSUMK-NCUQJHPUSA-N	432.542	3.056	30	40	IGEB	
C[C@@H](O/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(F)c1	15392442	IANDYORAPYFZNL-GHONEHJGSA-N	434.399	3.087	30	40	IGEB	
CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3OC(C)=O)[C@H]1CCC[C@]21CO1	31157250	GXQZOQHVBGNFHI-CZQCRYLRSA-N	446.496	3.344	30	40	IGEB	biogenic,in-vitro
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1	57486061	GZNYEJVGPRLRJY-LWVPEANGSA-N	441.509	3.462	30	40	IGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cnn1-c1ccccc1	102862792	YBNCMYGUSDMZHE-YDJIHCHBSA-N	436.537	3.226	30	40	IGEB	
COC(=O)c1ccc(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1Cl	408759434	DZJSLUHJUKSITP-GRKWUUPQSA-N	429.885	3.201	30	40	IGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2C#N)C1	9639400	GRIDPCUVDLBNIA-UHFFFAOYSA-N	445.497	3.412	30	40	IGEB	
COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)ccc1O	16977826	SVKOESDFKLFCSL-PPAWOMOGSA-N	432.889	3.005	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1	35402090	SHYUYFLURHUERK-ORPRQENYSA-N	427.497	3.261	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	102587143	DVKWCCFZAXRHPU-FZVFMAQTSA-N	432.542	3.450	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1C	102803344	HQENQDMUCJNWOJ-JBCNATCCSA-N	432.480	3.107	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)cc1	226074961	PUZJIACLWITAOK-UHFFFAOYSA-N	439.537	3.290	30	40	IGEB	
CC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O	6271530	VHSKQXBTKVYEPR-MBTVCVBTSA-N	437.930	3.439	30	40	IGEB	
C=C(C)CSc1nn(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(=S)s1	12853343	LMDGYHBGNHHGMJ-UHFFFAOYSA-N	442.657	3.306	30	40	IGEB	
COC(=O)c1ccc(N2CSc3nc(-c4ccc(OC)cc4)c(C#N)c(=O)n3C2)cc1	13734096	KSCHWSWIYMBPGE-UHFFFAOYSA-N	434.477	3.104	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)cc1	32508299	ZEAJAWFYGPVCGB-LPDJZZSPSA-N	428.579	3.456	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1	33936490	CJLKVARVSZTLMS-ORPRQENYSA-N	427.497	3.261	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccco1	72191746	VXQQGCLCAYAUMT-GFCCVEGCSA-N	446.558	3.352	30	40	IGEB	
C=CCSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)s1	225047266	VRJDEEHORJFLDC-UHFFFAOYSA-N	438.600	3.384	30	40	IGEB	
Cc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3cccc(I)c3)C2=O)cc1	408530780	FVAIGPZZIHVMRE-HNNXBMFYSA-N	447.232	3.201	30	40	IGEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C1=O	409167060	IGMAZKHESARULA-GIDUJCDVSA-N	426.366	3.317	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	9009402	AHLVLXIYEFUMGO-QMHKHESXSA-N	449.551	3.216	30	40	IGEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1	12775268	XOACDKNLRDLXDW-UHFFFAOYSA-N	427.482	3.172	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C	101313058	ALDJFRQPXJVOAL-MVYQIASVSA-N	444.578	3.156	30	40	IGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	169332250	IRIIAMSTIUZHDH-XMZNXZFISA-N	433.420	3.250	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2c(NCCCOCC)nc3c(C)cccn3c2=O)SC1=S	2194410	DFVYHIPACXALCQ-SSZFMOIBSA-N	444.582	3.229	30	40	IGEB	
C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2303164	KUDDSVKBRHBZEG-LJQANCHMSA-N	430.487	3.005	30	40	IGEB	
Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	2373822	XYGPZABZNXRXQZ-RPPGKUMJSA-N	427.493	3.435	30	40	IGEB	
CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2ccc(Br)cc2c1=O	3374218	CKXRCVQSAJLZNP-SFHVURJKSA-N	437.363	3.325	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1	9311885	DEJRQYPWCOMPOK-NYHFZMIOSA-N	436.508	3.301	30	40	IGEB	
CCN(CC)c1ccc(/C=N/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(O)c1	9615915	WMXXFHJPSYGPEI-XQNSMLJCSA-N	447.557	3.019	30	40	IGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1	10986199	MURXHPFVIMZLGW-UHFFFAOYSA-N	440.550	3.060	30	40	IGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)c1	20263692	JDPFSWTVGBLMNO-JOCHJYFZSA-N	436.508	3.400	30	40	IGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1)C1CC1	101304905	PPKUJTPEJZWDCA-QZDOXPCSSA-N	428.535	3.490	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1	2587672	YDDMUMJMVIGXOP-LUDQZLGDSA-N	434.492	3.104	30	40	IGEB	
COc1ccccc1NS(=O)(=O)c1cccc(N2CC(=O)C(c3ccccc3)=C2N)c1	8685608	STXQHQRUYNJQCX-UHFFFAOYSA-N	435.505	3.213	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(Br)cc2)cc1	15920077	KXZQJGKVTNVJPW-GOSISDBHSA-N	446.297	3.418	30	40	IGEB	
C=CCN1CCN(C(=O)c2cc[nH]n2)C[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	19558285	HEFLILUNZXJLEV-JOCHJYFZSA-N	444.535	3.415	30	40	IGEB	
COc1ccc(CN2CCN(CC(=O)Nc3ccccc3SCC#N)CC2)cc1F	25798242	WSYSWFZVTWCSRD-UHFFFAOYSA-N	428.533	3.206	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)c1	32507411	FMPYNKJFIODCRP-RRQHQGNBSA-N	432.542	3.287	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)O	408857230	SXILAIVTBMYERH-XDHOZWIPSA-N	434.448	3.162	30	40	IGEB	
N#Cc1ccc([C@@H](Sc2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)C(N)=O)cc1	609648946	IGHVDBDWWMMPJW-MRXNPFEDSA-N	436.884	3.365	30	40	IGEB	
COc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2-c2ccc(OC)cc2)cc1	2623619	BFOONVSKBMSGCO-UHFFFAOYSA-N	437.525	3.416	30	40	IGEB	
CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@@H]2c1ccc(O)cc1	4199885	DRNCGHOMGZPJMP-HXUWFJFHSA-N	443.503	3.491	30	40	IGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1)C1CC1	9448956	PPKUJTPEJZWDCA-DBWZVEGISA-N	428.535	3.490	30	40	IGEB	
COC[C@H](C)n1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O	13135029	WDWMRXOCCQTQMK-HOTGVXAUSA-N	428.558	3.427	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cccc(C#N)c1)n2C	15644006	SWUUODWJPDLQMY-UHFFFAOYSA-N	439.541	3.047	30	40	IGEB	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1	19923927	RLJTTZOMNZIKHP-RXVVDRJESA-N	442.468	3.281	30	40	IGEB	
O=C1CCCC2=C1[C@H](c1cccc3ccccc13)c1c(nc(N3CCOCC3)[nH]c1=O)N2	20673879	XDEXBMABAVQHGH-FQEVSTJZSA-N	428.492	3.324	30	40	IGEB	
C=CCNC(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC	21604679	HACJPXPMSSLHCI-OAHLLOKOSA-N	436.603	3.014	30	40	IGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N/C(=C\c3c[nH]c4ccccc34)C2=O)c(OC)c1	24843918	LUMOSJXOWDQOIU-UZQMFHLOSA-N	447.491	3.238	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)cc1	32507416	SHODAQAMXGKQLU-FZVFMAQTSA-N	432.542	3.287	30	40	IGEB	
CC[C@@H]1Oc2cc([C@H](C)NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)ccc2NC1=O	84735435	CMKJGWSBLVHJJC-RBZFPXEDSA-N	446.511	3.137	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccncc1	102875656	PFRUIBXDGRBZJJ-SELCWUDQSA-N	428.558	3.309	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1	408975091	JZHCRRODJSDDRG-BCFJRVGISA-N	433.420	3.395	30	40	IGEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OC(C)C	409408020	WMGGROUKTBSQAY-MWDDYTRKSA-N	433.302	3.386	30	40	IGEB	
O=C1C(Cl)=C(N2CCOCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1	658529	ARYMTJHBHVCYQE-UHFFFAOYSA-N	428.341	3.018	30	40	IGEB	
C#CC(C)(C)NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1	3664896	VWQRNCZUFUGVJX-UHFFFAOYSA-N	434.945	3.380	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9041216	VGBBVMVZIQMPMW-JBCNATCCSA-N	440.927	3.402	30	40	IGEB	
O=C(CSCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	9187195	SWUUNGUHASVMSY-MYLWSRITSA-N	432.592	3.221	30	40	IGEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1	9353430	YKJNMESZUNJTKK-GHNGSUTGSA-N	428.372	3.020	30	40	IGEB	
C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCNC1=O	9535176	HRZZBIOPEOOYOW-UHFFFAOYSA-N	449.536	3.354	30	40	IGEB	
C=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)ccc1OC	13139014	BFNBGAKFAOZZJW-PLGLAXGTSA-N	438.509	3.007	30	40	IGEB	
CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)C1	26468212	FPZBOXNKMUJSGV-IBGZPJMESA-N	440.519	3.378	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)c1	32501585	BFFBWGSLCXXKJO-FDYMNBFWSA-N	446.569	3.016	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)c1	32501586	BFFBWGSLCXXKJO-HDLZPDMHSA-N	446.569	3.016	30	40	IGEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)C[C@H](C)O1	35829950	SZHYPULPFJGEHA-AUSJPIAWSA-N	440.500	3.421	30	40	IGEB	
Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@](Cn3cncn3)(c3ccc(F)cc3F)C2)cc1	36418700	DFWVLCJRFGIRAK-IIBYNOLFSA-N	449.479	3.202	30	40	IGEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309402	YXXNBOCVGNGFAG-YMYHBSLRSA-N	432.542	3.287	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1	102797471	MSHWJKYIGYCOEE-MOBKVPTQSA-N	447.491	3.412	30	40	IGEB	
COC1CCN(C(=O)c2csc(Nc3cccc([C@H]4CCCN(CC#N)C4)n3)n2)CC1	585293700	KLBQWLOEYIYNST-INIZCTEOSA-N	440.573	3.236	30	40	IGEB	
CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)Nc1ccccc1Br	3487042	JHKCOJSWTAZRJP-UHFFFAOYSA-N	435.709	3.483	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)cc1	4766614	QAHWZNRFYLUNTD-DRWCTHJISA-N	439.508	3.491	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	9449596	WJBPHUWCJZLMQO-HJBZLIQNSA-N	438.933	3.323	30	40	IGEB	
COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2cn3ccccc3c2C#N)C(C)C)c1	11456158	VDPTYGJZIGJJMP-QFIPXVFZSA-N	435.480	3.326	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1cccnc1	16734264	LRKSMHYUOZZCLS-OAQYLSRUSA-N	439.512	3.019	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1	32502933	OLONVTVCIUTWMA-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
N#Cc1cc2cc3c(cc2nc1NCCNS(=O)(=O)c1cccc2ccccc12)OCO3	35312150	CQASXRYMGYEVIL-UHFFFAOYSA-N	446.488	3.379	30	40	IGEB	
O=C(CCn1cnc2ccccc2c1=O)NCC#CCOc1cccc(C(F)(F)F)c1	90610458	SICOJVJCYKICQU-UHFFFAOYSA-N	429.398	3.004	30	40	IGEB	
COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)ccc1OC(=O)c1ccc(Cl)cc1	935711	FLSVRBSGXLWOJV-UFFVCSGVSA-N	430.873	3.373	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1cc2ccccc2o1	9041866	ONGAHFUSWAPNCD-MOBKVPTQSA-N	432.476	3.187	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1cccnc1	20310249	MHJIRLPJAAOSFX-OAQYLSRUSA-N	439.512	3.106	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314255	FEDYFLLBGGSUMK-YMYHBSLRSA-N	432.542	3.056	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc2c(c1)OCO2	409403636	IQWCHAFYMHSIOB-BSWISCRUSA-N	446.459	3.144	30	40	IGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCn3cccn3)C[C@H]1C)C2=O	604404922	LZNWFEKGCZBUKZ-DMZKTXOQSA-N	445.903	3.040	30	40	IGEB	biogenic
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCOCC	8915527	RKZFVUZFSLYFQT-AREMUKBSSA-N	444.487	3.452	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1cccs1	11914284	ZFTKLPCBIZPDIR-BBRMVZONSA-N	437.926	3.167	30	40	IGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	20309906	MXWOWJDJVOXGRW-HXUWFJFHSA-N	439.468	3.057	30	40	IGEB	
CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@]12NC(=O)N(Cc1ccc(C#N)cc1F)C2=O	95405516	CSRSMTDELGWOEQ-AOMKIAJQSA-N	430.480	3.203	30	40	IGEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OC)cc1	6155978	VPEGEPUSSKTPJV-IRLDBZIGSA-N	443.521	3.386	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	19015543	SJKBCPGOUPECQJ-QHCPKHFHSA-N	426.520	3.473	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccnc1	20150155	NLFPEKLGOGYWNV-GOSISDBHSA-N	428.558	3.465	30	40	IGEB	
C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)nc3ccc(C)cn3c2=O)cc1OC	96115623	DUZURTDWBQWKGZ-QGZVFWFLSA-N	438.480	3.367	30	40	IGEB	biogenic
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(OC(C)C)c1	102746040	SUYGBRQKWUXGKN-MRJHHRETSA-N	440.544	3.187	30	40	IGEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)nnc1-c1ccncc1	408582413	NZISIUJEIQRRAS-UHFFFAOYSA-N	439.570	3.012	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)NC1CCCCC1	409327816	NMTPNKRYEHVHTC-UHFFFAOYSA-N	427.574	3.244	30	40	IGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1	1531303841	UKKAPXYCDNICJB-SSDVNMTOSA-N	444.285	3.457	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@]12C(=O)N(C)c1ccccc12	9356760	VANCFGJKGYRJSP-RUZDIDTESA-N	446.459	3.178	30	40	IGEB	
C#CCOc1cc(F)ccc1NC(=O)[C@@H](C)NC(=O)c1ccc(Br)s1	78875243	SSURXUGESALLEP-SNVBAGLBSA-N	425.279	3.419	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC	102876156	JLVPQJXWEZHKEC-MRJHHRETSA-N	441.480	3.089	30	40	IGEB	
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218113910	SMYUXNPSRKLCKT-TXTKFYIRSA-N	445.537	3.406	30	40	IGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9580699	QJKKXIYJWLFFBQ-ZPTLURPKSA-N	434.583	3.461	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(OC)c3)N(C)C2=O)cc1	9601112	FVENLJNPGMCBBB-LWVPEANGSA-N	441.509	3.462	30	40	IGEB	
COc1ccc(-c2nc(SCC(=O)NCc3ccc(Cl)cc3)[nH]c(=O)c2C#N)cc1	30587702	YXUMUINKORIBGN-UHFFFAOYSA-N	440.912	3.379	30	40	IGEB	
COc1ccccc1N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1	59415282	XLATVRVWGYAYDV-XEKKGZIOSA-N	440.584	3.344	30	40	IGEB	biogenic
O=C(O)C1=C/C(=N/Nc2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)C=CC1=O	136212446	KQLMWWYIWYOWFQ-QXRSGDLJSA-N	426.410	3.267	30	40	IGEB	
CCOc1cc(/C=N/O)cc(I)c1OS(=O)(=O)c1ccccc1	409068817	ITCABBLPCYKFIN-LICLKQGHSA-N	447.250	3.266	30	40	IGEB	
CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(C)CCc1ccc(OC)c(OC)c1	3293404	VJIGCQJSXYPIRZ-KRWDZBQOSA-N	434.496	3.496	30	40	IGEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	8974088	BMTQJQDHCZXORC-OVGZCAFISA-N	436.942	3.020	30	40	IGEB	
Cc1cc(C)n2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)nc2n1	9463990	RAXYHMKECNFYHD-UHFFFAOYSA-N	435.513	3.403	30	40	IGEB	
Cc1oc(-c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1	40287892	IGDJXIKJYGNVDT-CQSZACIVSA-N	442.497	3.309	30	40	IGEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101055917	XWIHITWJWUOGJG-JOUJLLDFSA-N	445.404	3.323	30	40	IGEB	
C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)s1	225714797	XWWFYVGDZUYSHR-UHFFFAOYSA-N	438.600	3.489	30	40	IGEB	
C[C@@H](NC(=O)COc1ccc(/C=N\c2ccc(S(N)(=O)=O)cc2)cc1)c1ccccc1	408802051	CITOWZGHUXGHKO-WZJLVRHISA-N	437.521	3.341	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OC	409009123	BOCIUKTVKQDJKE-LDADJPATSA-N	438.505	3.272	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409328367	SYGKZGIIORCGAP-CQSZACIVSA-N	442.570	3.451	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1nc(C)cs1	409330360	LJWCUYDFAWVHMM-UHFFFAOYSA-N	442.570	3.198	30	40	IGEB	
CCCCCCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	1862016	MYDVOTCXDUVTBO-UHFFFAOYSA-N	425.577	3.426	30	40	IGEB	
C[C@@H](C(=O)Nc1ccccc1C#N)N1C(=O)N[C@@](C)(c2ccccc2Br)C1=O	9883534	ORGOIOFCEWFSKM-YUNKPMOVSA-N	441.285	3.115	30	40	IGEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	16741130	AKUGODNKBWLXNK-IAOFPLEJSA-N	431.377	3.097	30	40	IGEB	
COc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)c(OC)c1OC	20112603	JQPGHQSRTBHREC-SOFGYWHQSA-N	441.480	3.334	30	40	IGEB	biogenic
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312983	WAYHRCKPJDJPOE-RRQHQGNBSA-N	432.542	3.287	30	40	IGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)ccc2O1	102771505	NHKCOMLHHONYQB-UGUUBBIDSA-N	433.464	3.312	30	40	IGEB	
Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C	103052710	ZDEOJBDBCYKNSP-MTJSOVHGSA-N	427.522	3.436	30	40	IGEB	
CN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(Br)cc1	226021041	FGPFLQIDGMLPPB-UHFFFAOYSA-N	448.342	3.263	30	40	IGEB	
Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1	2628200	NCWJOXDUIHNARK-ZDUSSCGKSA-N	439.537	3.273	30	40	IGEB	
C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	9222624	POQLQQDRFRFYFJ-QHCPKHFHSA-N	436.418	3.483	30	40	IGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCCSc1nc2ccccc2[nH]1	9366999	VIRFXIZBHBDIBV-UHFFFAOYSA-N	439.453	3.397	30	40	IGEB	
O=C(COC(=O)CON=C1c2ccccc2-c2ccccc21)Nc1ccc2c(c1)OCO2	9585770	UTTIMQSEPAZKQG-UHFFFAOYSA-N	430.416	3.347	30	40	IGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Cl)cc1)n2CCCc1ccccc1	12551643	XMXQGWOIBRJUOZ-ZVHZXABRSA-N	436.903	3.156	30	40	IGEB	
CC[C@@H]1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2C1	18039004	IGKMAOABUUYUOF-MRXNPFEDSA-N	443.594	3.281	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F	20219315	IEGAXJLXQHDSFR-OAQYLSRUSA-N	440.471	3.127	30	40	IGEB	
Cn1c(/C(C#N)=c2\s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)nc2ccccc21	96793263	JGYDTGVDUDWEBN-JKESBKQOSA-N	434.524	3.337	30	40	IGEB	
C=C1[C@@H]2C[C@]3([C@H](CC2=O)[C@@]24[C@@H](OC(C)=O)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@H]54)[C@@H]1OC(C)=O	103928469	UWFHTWFQCDQGKI-BWFHTCGESA-N	441.568	3.142	30	40	IGEB	
CCO[C@]1(C)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1	118916431	NJHZLTMLCXGLPG-MNXTUJRWSA-N	430.541	3.330	30	40	IGEB	
CCCOc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1	408600960	HUGLVYAVIPWTJH-JJIBRWJFSA-N	433.516	3.109	30	40	IGEB	
C=C(C)CSc1nc2ccccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1	2087132274	WTNDCUSENDYZSR-MRXNPFEDSA-N	434.521	3.188	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCCc3ccccc3)nnc12	2647571	ZQFAANKAQZEALM-UHFFFAOYSA-N	433.537	3.071	30	40	IGEB	
N#Cc1nnc2ccnn2c1NC(=O)c1ccc(COc2ccccc2Br)o1	2797092	CKHIVMAPYJFBRE-UHFFFAOYSA-N	439.229	3.183	30	40	IGEB	
Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O	6444955	PBELTZBBZQZIIJ-UHFFFAOYSA-N	438.340	3.185	30	40	IGEB	
C=CCNc1nnc(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)s1	8745183	QUCFPYMQCGSEIG-UHFFFAOYSA-N	438.604	3.048	30	40	IGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	8983176	RWBFCMUMTYAOSJ-LJQANCHMSA-N	441.553	3.465	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	13571820	ZRGIXEWYGWIAHE-NPWLIUPYSA-N	448.997	3.222	30	40	IGEB	
CN(C)c1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15894405	PFVOIHMNXBYXST-ZPTLURPKSA-N	435.615	3.324	30	40	IGEB	
COc1ccc2c(c1)OC[C@@H](/C(O)=N/S(=O)(=O)c1ccc(Br)s1)C2	95392663	WRPXLBYTJXXKAB-JTQLQIEISA-N	432.317	3.416	30	40	IGEB	
N#C/N=C(\Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2ccccc2C(=O)O)C1=O	113563843	WBJVHFKTNPWMCO-OAHLLOKOSA-N	428.857	3.352	30	40	IGEB	
CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1cc(F)ccc1OC	226069924	HJSGXGMFEHONRT-UHFFFAOYSA-N	431.489	3.039	30	40	IGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O	1406556	KTTODGXGLYDOQG-UNOMPAQXSA-N	431.448	3.184	30	40	IGEB	
C=CCOc1c(Br)cc([C@@H]2NC(N)=Nc3nc4ccccc4n32)cc1OC	12520296	MFODJODTALNQRT-QGZVFWFLSA-N	428.290	3.469	30	40	IGEB	
O=S(=O)(/N=C(\NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1	12523901	PESAYRRXEADYSA-UHFFFAOYSA-N	434.926	3.454	30	40	IGEB	
COC(=O)C(C(=O)CSc1nnc(-c2ccccc2OC)o1)=C1Nc2ccccc2N1	21120335	UBZHFMFTHLPUAQ-UHFFFAOYSA-N	438.465	3.329	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C	32508532	BOTQSSAUYJPBTM-GQCPGJRKSA-N	437.631	3.489	30	40	IGEB	
C=CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1CC=C	59139929	CVNROWBEQYWVAI-UHFFFAOYSA-N	435.343	3.341	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100975406	LYGPOKZVGMQIDD-QCLNCQLRSA-N	445.566	3.341	30	40	IGEB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1	102598579	XPEIVCGYFMOMFY-RWEWTDSWSA-N	448.504	3.043	30	40	IGEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3cc(Br)ccc3OC)C2=O)cc1	408534018	KTNKGUUGOHWMNX-AWEZNQCLSA-N	446.257	3.068	30	40	IGEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(C)C)cc1)C1=C(N2)c2ccccc2C1=O	6190887	DFUCAHSNDXCIOB-LJQANCHMSA-N	443.503	3.471	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	9009399	AHLVLXIYEFUMGO-MWTRTKDXSA-N	449.551	3.216	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)o1	9271604	JEEJERWEYBQNTN-MOBKVPTQSA-N	448.523	3.456	30	40	IGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)c2)c1	12526269	BNTNAZRTPXDLJG-UHFFFAOYSA-N	448.500	3.497	30	40	IGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(OC)cc1	13424093	CICDJZHTQSWWOA-JEBJBBSMSA-N	427.482	3.374	30	40	IGEB	
CCOC(=O)/C(C(C)=O)=C1\SC(N)=C2C(=O)Oc3ccccc3[C@H]2N1c1ccccc1	33369262	DLGTUDJFAMTDFY-JUJXNAJKSA-N	436.489	3.434	30	40	IGEB	
COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccccc3C#N)c2c1=O	65113536	WRDUGXQCBCPVFX-UHFFFAOYSA-N	441.491	3.412	30	40	IGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1)C1CC1	101304895	PPKUJTPEJZWDCA-YTCPRFGJSA-N	428.535	3.490	30	40	IGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC	107905678	AJOKYCNXADYHKG-XMHGGMMESA-N	434.517	3.491	30	40	IGEB	
CC1=CC(=O)/C(=C2/C[C@H](c3ccc(N4CCNCC4)cc3)Nc3ccccc3N2)C(=O)O1	227173369	ABSJODQZBOWHCP-PZJQAWQVSA-N	430.508	3.349	30	40	IGEB	
C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(CC(=O)OC)C1=O	409211619	MCVXTCMMBRXTPH-JYRVWZFOSA-N	428.329	3.388	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccccc1OC	4944972	RECVHPFRCDXWTQ-ORPRQENYSA-N	427.497	3.261	30	40	IGEB	
O=C(COc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	9447478	DWWXGYLQGHMSGU-OVGZCAFISA-N	436.942	3.020	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	9486998	TYLCTUUIYHZJGF-XCJAOTHZSA-N	434.970	3.180	30	40	IGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9510547	UQOCFKWBLXQZFK-DBWZVEGISA-N	434.583	3.461	30	40	IGEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@](c3ccc(F)cc3F)(n3cncn3)O[C@@H]2C)cc1	95496339	BGZGWBAVDVQVIE-VWKPWSFCSA-N	449.479	3.396	30	40	IGEB	
N#Cc1ccc(-c2nnc(CN3CCN(Cc4ccc(Br)cn4)CC3)o2)cc1	95941316	ZNOBEAGIBHYQTG-UHFFFAOYSA-N	439.317	3.084	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccccc1	100913100	GMIZTEVDMMCJBR-CAUPHXMNSA-N	429.479	3.442	30	40	IGEB	
COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1ccc2c(c1)OCO2	101469458	VMBARSRCNXDGAH-OAQYLSRUSA-N	429.436	3.420	30	40	IGEB	
C=CCN(c1ccc(C(=O)N(C)Cc2nc(-c3cccs3)no2)cc1)S(C)(=O)=O	218394341	GMDYCHVTYZIIKA-UHFFFAOYSA-N	432.527	3.022	30	40	IGEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408535623	OHLOZSRSVXOJDD-CQSZACIVSA-N	445.229	3.267	30	40	IGEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)ccc21	9166714	OLQMQTMQLKKVJQ-UHFFFAOYSA-N	443.525	3.383	30	40	IGEB	
CSc1nc(C2CC2)cc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)c1C#N	12797227	CDGKHURBVMZOQN-GOSISDBHSA-N	428.583	3.417	30	40	IGEB	
N#Cc1c(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)sc2c1CCCC2	12799876	YWXZYTKMAWNPBH-UHFFFAOYSA-N	436.493	3.163	30	40	IGEB	
COc1cccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	13554457	GGSJWWGIRCWMOF-ZSBAHVMLSA-N	436.599	3.263	30	40	IGEB	
C=CCOc1c(I)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OC	59104788	HFJANUDHEZDQTI-PKOZXGCMSA-N	444.294	3.397	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	95536879	PQKYWFSJUVZYOK-HXUWFJFHSA-N	432.436	3.460	30	40	IGEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccnc1	102740844	YJHNPBZGKNVZOW-IBOXJLQUSA-N	426.429	3.016	30	40	IGEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cc(Br)ccc3OC)C2=O)c1	408537739	WWZKVTWLGPGSLS-CQSZACIVSA-N	446.257	3.068	30	40	IGEB	
CN1CCN(c2ccc([N+](=O)[O-])c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2)CC1	409036709	LQGMGVOVJNHDHW-AQHIEDMUSA-N	431.312	3.061	30	40	IGEB	
Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(O[C@H](C)C(=O)O)cc1	409359052	MQAGLGHFKRRROP-MRXNPFEDSA-N	446.463	3.244	30	40	IGEB	
O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)c1	8742856	JUHLHZLQAOJQGK-BUVRLJJBSA-N	447.499	3.476	30	40	IGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1cccnc1	9177858	MPQQJTISSCWSDC-SELCWUDQSA-N	444.329	3.218	30	40	IGEB	
C[C@@H](OC(=O)c1cccc(I)c1)C(=O)NC1(C#N)CCCCC1	10716333	FWAVJBBGQAHLSZ-GFCCVEGCSA-N	426.254	3.179	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)NC)CC(=O)N2CCc2ccccc2)cc1	18117054	OSAHQZRDZSKXPQ-APPAOHSRSA-N	439.537	3.174	30	40	IGEB	
N#Cc1ccc(OCCN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1	32652446	OICYQMTYQGPSGM-UHFFFAOYSA-N	440.352	3.250	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)cc1	101310610	XQDZBBVZTVEXIK-LPDJZZSPSA-N	444.578	3.156	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Cl)cc2)cc1	102564421	AVACAUHYYZKBKM-YDJIHCHBSA-N	445.899	3.169	30	40	IGEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCC#N	408775191	FYUMYNHLCQZIJS-OQLLNIDSSA-N	425.828	3.226	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OC	409074207	KYXIUVVKBAYXTA-CPNJWEJPSA-N	436.464	3.497	30	40	IGEB	
CCOc1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCOC)cnc32)cc1	2427382	PXZDBBMPRXOCRL-VULFUBBASA-N	442.479	3.222	30	40	IGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1	16741037	BUJNLMLLLXBFDB-OFXSGMSSSA-N	431.377	3.159	30	40	IGEB	
O=C1Oc2ccccc2C(=O)/C1=C\N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S	17222504	DJFUFNNDOAUACG-KWHSPZGRSA-N	438.442	3.482	30	40	IGEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1cccs1	102896045	ZLNHEOYMXPWMHO-UYTDBDHRSA-N	442.320	3.486	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1OC	408728520	NVYNGQXPSRXTHV-UVIBQPPESA-N	433.302	3.388	30	40	IGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@@H]12	409180126	WOXGKNMHOASSQZ-YCIYHOANSA-N	442.402	3.484	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1	9127386	JHVVPVXCSFIIJJ-UHFFFAOYSA-N	436.541	3.094	30	40	IGEB	
Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1C	9782132	HVLBHAVAQQFEGA-RUZDIDTESA-N	430.508	3.051	30	40	IGEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16740957	IUZPBOJUXOUSIR-DXUBOARFSA-N	446.394	3.346	30	40	IGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CCN(C(=O)C4CC4)CC3)c2)c1	24776363	RKSQDGAKATWGNT-UHFFFAOYSA-N	430.504	3.460	30	40	IGEB	
CCOC(=O)C1CCN(C(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc34)CC2)CC1	35372025	QSNKVZQIDQWLII-UHFFFAOYSA-N	434.540	3.433	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCCN(C)C)cc1	102749589	ZWUUOOVHAJHLDP-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1	103996704	MNUCRNKASQHMCW-NYSCORLISA-N	437.492	3.477	30	40	IGEB	
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	250510209	AQKDHSBWQZARKV-GFZRDZTISA-N	427.298	3.401	30	40	IGEB	
CN1/C(=C\C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)C(C)(C)c2ccccc21	9635396	SJBCMIXXUFEZIF-STZFKDTASA-N	431.492	3.280	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1	12412977	OWWTYBYUQAFAIE-AYSMAOOMSA-N	439.464	3.090	30	40	IGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2	17144446	JGBGRWQIONQJAF-NRFANRHFSA-N	443.503	3.228	30	40	IGEB	
CC(C)N(COc1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)n2N)cc1)c1ccccc1	28114320	HTOCBUGJCGYIHR-CVKSISIWSA-N	449.559	3.347	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	33834259	ZBOHYJTWBWRBEC-LWLIDHTLSA-N	442.468	3.161	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC	103959152	XPYAMVRHURNRPA-MRJHHRETSA-N	441.480	3.089	30	40	IGEB	
CCOC(=O)C1=C(N2CCc3ccc(OC)cc3C2)O/C(=C\c2c[nH]c3ncccc23)C1=O	169702616	OUGAGADONJPCAI-NDENLUEZSA-N	445.475	3.345	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C(=O)NC1=S	408902645	PEIVBWALHMGDMG-XDHOZWIPSA-N	445.500	3.201	30	40	IGEB	
COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2308060	BNSJADPSPUNZKO-QUCCMNQESA-N	445.523	3.142	30	40	IGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1	6073511	WLXFXBKJXUXUQD-HNNXBMFYSA-N	427.888	3.013	30	40	IGEB	
C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)c2C#N)C1	9884468	QLWVRVVFDAHWBX-LFPIHBKWSA-N	448.548	3.467	30	40	IGEB	
Cc1nn(-c2ccccc2)c(COC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1C#N	12475333	FRLFYXNOLIKWIV-DEOSSOPVSA-N	430.508	3.479	30	40	IGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2O)cc(OC)c1OC	13483930	FBAUXENETFGTEJ-XMHCIUCPSA-N	448.479	3.425	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1	16741546	WCFVUXQCQCRVMD-JOCHJYFZSA-N	436.508	3.378	30	40	IGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	101310719	FUTRSGDLKAKFEC-YMYHBSLRSA-N	432.542	3.287	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cc1F	102737797	LFVXYMYSOHGDNK-NHFXJNLRSA-N	430.451	3.347	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2Cl)cc1	102878260	XMRWTHNNENZMMC-MRJHHRETSA-N	440.927	3.402	30	40	IGEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC	408692131	DZPMNRZWTDHMON-NTEUORMPSA-N	449.301	3.427	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OC	408726519	CABAWUNIOBNSPG-BSPITIOCSA-N	445.313	3.388	30	40	IGEB	
CCn1nc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c2ccccc2c1=O	2616764	QRNBDPJHWARJIA-UHFFFAOYSA-N	436.493	3.024	30	40	IGEB	
O=C(CO/N=C/CC(=O)c1ccc(F)cc1)Nc1ccc(I)cn1	8855448	KSXGBGYQJBIUMC-DNTJNYDQSA-N	441.200	3.039	30	40	IGEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	10524332	ILTQKBUIXBPVRI-NTCAYCPXSA-N	447.491	3.244	30	40	IGEB	
N#CCS(=O)(=O)Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1	14252590	MMSXXJKOISHIQS-HXUWFJFHSA-N	440.521	3.264	30	40	IGEB	
Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20023688	NBHOYWCFFLGPCO-FQEVSTJZSA-N	426.538	3.357	30	40	IGEB	
C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CCN(C3CCOCC3)C4)c2C)c1	71890402	YYVQGSGDLAQQAC-UHFFFAOYSA-N	441.535	3.346	30	40	IGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101300910	AFXGFICXEYNRNO-SFEXGQDGSA-N	436.942	3.020	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1cccs1	102486903	BJIIULZZOCNIRH-WOOAAIBNSA-N	430.501	3.031	30	40	IGEB	
Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccc(S(=O)(=O)/N=C3/CCCN3C)cc1)C2	102787665	RYDWMAMJKQFFPE-IGTQYIEMSA-N	429.567	3.463	30	40	IGEB	
C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4ccccc4F)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103541300	UDPFOMKNYCYJOB-ZIRNCIMCSA-N	428.548	3.473	30	40	IGEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)s1	223356377	NAKUKQSJMIHDIY-UHFFFAOYSA-N	442.588	3.010	30	40	IGEB	
C=CCN1C(=S)N[C@H](c2cc(Br)c(O)c(OCC)c2)C(C(=O)OC)=C1C	13915736	IYJUMNITGMOYBC-OAHLLOKOSA-N	441.347	3.418	30	40	IGEB	
CCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OCC(=O)O	20763343	LXHQSPASCYOQFI-UFFVCSGVSA-N	437.290	3.444	30	40	IGEB	
C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2nc3ccccc3[nH]2)c1	24837133	ZIBDIDQJAKQBMM-UHFFFAOYSA-N	435.303	3.042	30	40	IGEB	
COC(=O)/C(=N\NC(C)(C)C)[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C	104290966	VHXVWBKGQZDMRE-AJHWWFRHSA-N	449.935	3.225	30	40	IGEB	
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	222536120	YXRPKIBHUKNKDB-SFHVURJKSA-N	430.486	3.153	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1	226048795	BUIAMZNKNHRGHV-GOSISDBHSA-N	427.526	3.191	30	40	IGEB	
CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc(OC)ccc3cc2C#N)n1	6089386	JPQCXYSAHMUGRD-UHFFFAOYSA-N	442.522	3.408	30	40	IGEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4)c(=O)n32)cc1	8854002	DAJHZNRROQGOMF-PRWBYUBPSA-N	438.936	3.486	30	40	IGEB	
CN(C)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9450941	LXPASGDRIXDLRW-ZSBAHVMLSA-N	435.615	3.324	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	9579661	PAJRKAGTNUDLCR-RKRZTECPSA-N	438.933	3.323	30	40	IGEB	
CC(C)CNC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1	13056820	USCGRBQLGALMBT-UHFFFAOYSA-N	425.510	3.218	30	40	IGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccc(Cl)cc1	13627344	FKTBSPVQLUFBFL-IOGQSSPCSA-N	434.970	3.293	30	40	IGEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2cccs2)C(C#N)(C#N)[C@H]1c1cccs1	19897395	LHHMOIVDJSXHHH-BMFZPTHFSA-N	428.491	3.498	30	40	IGEB	
O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OC/C(O)=N/C1CCCC1	56949818	GZPAQDTUFXAVRE-UHFFFAOYSA-N	429.492	3.379	30	40	IGEB	
CC(=O)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	96900246	DSIZOJWDUWMTSQ-SFEJASTKSA-N	442.562	3.123	30	40	IGEB	
CC(=O)Oc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409359879	OBOCBWBLAXFCSR-UHFFFAOYSA-N	436.649	3.326	30	40	IGEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccnc2)s1	9243248	YDDDHSOVIGYXAF-ZMZPIMSZSA-N	434.477	3.348	30	40	IGEB	
N#Cc1c(NC(=O)CCN2CCC(C(=O)NCc3ccccc3)CC2)sc2c1CCC2	12782227	UXOOOJBQYSDSCT-UHFFFAOYSA-N	436.581	3.465	30	40	IGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1	13685363	BOFALTUPRYMCLU-HXUWFJFHSA-N	437.475	3.041	30	40	IGEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c(C#N)c1C	14595959	PAHXOMWGYRZQCF-STQMWFEESA-N	433.555	3.287	30	40	IGEB	
COc1ccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15894483	QIWFPZMUFVXVJK-ZPTLURPKSA-N	436.599	3.263	30	40	IGEB	
CN(C)/C=C(\C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(Br)cc1	16162994	UBJCLGSOVXEJSV-JXMROGBWSA-N	439.528	3.267	30	40	IGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1	22068798	UZVPWFHMJWHVBH-CWTRNNRKSA-N	433.306	3.439	30	40	IGEB	
Cc1cc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)CC2)no1	22789648	MUPJUXJINYNLFV-UHFFFAOYSA-N	446.555	3.078	30	40	IGEB	
COc1cc(/C=N\N2CCN(Cc3ccc(C)cc3C)CC2)cc(OC)c1OC(C)=O	32576951	WQXTXVXCHLDQLK-MYYYXRDXSA-N	425.529	3.398	30	40	IGEB	
COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225637443	NGYYHPALEMLBEG-JQVVWYNYSA-N	431.510	3.097	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cccc(OC)c2)S(C)(=O)=O)s1	225871744	YGYUVINIGQSPCW-AWEZNQCLSA-N	442.588	3.008	30	40	IGEB	
COc1ccc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N(C)Cc1ccccc1	13728996	YUOGXXWANCGPJU-UHFFFAOYSA-N	426.498	3.109	30	40	IGEB	
N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2cccs2)c(=O)n1-c1ccccc1	16779072	GDWIGZAUWDGAMO-QWXGMBFCSA-N	429.526	3.102	30	40	IGEB	
CCN(CC)c1ccc(/C=N\N=C(N)/C(N)=N\N=C/c2ccc(N(CC)CC)cc2)cc1	33750410	DJQXAHHVHYDKCQ-HJTNQMAYSA-N	434.592	3.461	30	40	IGEB	
Cc1oc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N1CCCCC1	40267576	GMMSRSXTAAYALU-UHFFFAOYSA-N	427.486	3.296	30	40	IGEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1ccc(I)cc1	100006066	ROLDOORCWVVBMW-XDJHFCHBSA-N	449.208	3.390	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C	101310766	FLPUMEQEFLDUNF-GOQWEPIVSA-N	444.578	3.156	30	40	IGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102505386	LFJQUVIZKAPBMQ-NHFXJNLRSA-N	432.436	3.303	30	40	IGEB	
COC(=O)/C(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)=C(\C)N	104667651	GVKGNYGUVDZEKM-QGOAFFKASA-N	426.473	3.140	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccccc2F)S(C)(=O)=O)s1	223680278	WVAPYGWPUWVENP-GFCCVEGCSA-N	430.552	3.139	30	40	IGEB	
CCOC(=O)c1n[nH]cc1CN1CCCC[C@@H]1c1csc(Nc2ccc(C#N)nc2)n1	585295077	ZDBJCVOZILDBJU-GOSISDBHSA-N	437.529	3.780	30	40	IGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	9333955	BZDMHZFMRRSMKJ-LFVOPCPISA-N	427.432	3.107	30	40	IGEB	
C/C(=N\NC(=S)NC1CCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	9661727	MBJSAZGDIQFIIG-HZHRSRAPSA-N	434.587	3.279	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2sc(C)c(C)c2c1=O	9661976	VDTOTVGSNTURSR-UHFFFAOYSA-N	441.538	3.161	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	13557252	AUAWAQRRTXSCDD-HJBZLIQNSA-N	438.933	3.323	30	40	IGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24192919	NYFPXCHTVWKKOK-AREMUKBSSA-N	447.535	3.046	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1	28670086	JKRXLNABFYYUAL-UHFFFAOYSA-N	427.526	3.191	30	40	IGEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](C)NC(=O)c1ccccc1C	33626913	OLHZAZLBWMDQEZ-MRXNPFEDSA-N	427.574	3.414	30	40	IGEB	
CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O	97954433	FZDXAYPVAAHPCO-UHFFFAOYSA-N	425.533	3.418	30	40	IGEB	
C#CCn1cc(/C=C2/C(=O)N(CCOC)C(=O)N(c3ccccc3)C2=O)c2ccccc21	409009264	CPNOYXYKHSNARG-PGMHBOJBSA-N	427.460	3.300	30	40	IGEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Br	409094083	DAKQMRDNARUTNI-OQLLNIDSSA-N	438.299	3.449	30	40	IGEB	
C=CCNC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12	2290602	TYPKMNKPIHNNNG-UHFFFAOYSA-N	431.496	3.342	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1	6445615	OCRBKVPXMNDJIJ-JBCNATCCSA-N	442.462	3.109	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	9045972	VBZKAYQKUNDJPT-BZHIBMDNSA-N	434.970	3.180	30	40	IGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3c(C)cccc3C)S2)cc1OC	9540276	KTDGBIUBDFHIHE-KCDOPAPYSA-N	440.525	3.271	30	40	IGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cn3c(=O)cnc4ccccc43)c2)c1	12780722	BAOWDZMEPCRKKD-UHFFFAOYSA-N	437.455	3.222	30	40	IGEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2cnccn2)C1	19015840	RPPUOKMTQQXVEG-AREMUKBSSA-N	441.535	3.306	30	40	IGEB	
CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1Cl)C1=NS(=O)(=O)c2ccccc21	19645488	HIQMDPCBZFIEIH-OEAKJJBVSA-N	446.960	3.430	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32506741	UCOVUKAETNHLKD-INGRWJPNSA-N	431.377	3.097	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300527	WJBPHUWCJZLMQO-FBILQTODSA-N	438.933	3.323	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1OC	408728507	NSOWVEWRVZRLNP-UJTXMJSPSA-N	433.302	3.388	30	40	IGEB	
COc1cc(/C=N\c2cccc(O)c2)cc(I)c1OCC(=O)O	408905265	WDHKYQBKNPCQMK-LSCVHKIXSA-N	427.194	3.219	30	40	IGEB	
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-]	409407952	OFQWKJXIWKYKMT-KUDNYVPYSA-N	446.257	3.063	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	9187607	IYRULFWFHQHKQZ-FCPHTXGTSA-N	444.962	3.385	30	40	IGEB	
Cc1cc(NC(=O)c2ccc(Cn3c(=O)c(C#N)c4n(c3=O)CCC4)cc2)ccc1Cl	9223138	IGUYTPIMTAAUCQ-UHFFFAOYSA-N	434.883	3.090	30	40	IGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9487888	QJKKXIYJWLFFBQ-DQBSXFRDSA-N	434.583	3.461	30	40	IGEB	
N=C(N)N/N=C(\CCN1CCCC1)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	16958097	XGQSYUAFOQZKLH-CLCAUBNZSA-N	447.539	3.346	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccc(O)cc3)ccc2O1	28627990	DAOSJZIPIYEFIR-OSGPJOMKSA-N	435.476	3.473	30	40	IGEB	
COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c3c(c2OC)OCO3)c(OC)c2c1OCO2	35324846	YYQCRFLDJUULRG-KQQUZDAGSA-N	442.420	3.474	30	40	IGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	36638709	AFGULCOIOPSFKY-PAQRIORXSA-N	431.377	3.097	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OCC	102488717	KZMGYBDTXNYVSH-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC	108023670	GAZAUJQGTCDHCE-UYRXBGFRSA-N	428.510	3.002	30	40	IGEB	
CN(C)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408742183	PZWFRXIHDXAHPP-BTZNOAQDSA-N	445.342	3.282	30	40	IGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)cc1	409300878	ATFFNSGVAHTRKV-NSHDSACASA-N	430.258	3.202	30	40	IGEB	
C/C(=N\OCC(=O)OCC(=O)c1ccc(Br)s1)c1ccc2c(c1)OCO2	9961682	OYRSZCFNDLAQOA-VXLYETTFSA-N	440.271	3.406	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2Cc2ccccc2)CC1	16000145	JIWNXTRVGRYJIC-UHFFFAOYSA-N	445.544	3.296	30	40	IGEB	
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	250510212	AQKDHSBWQZARKV-OCVNNTMOSA-N	427.298	3.401	30	40	IGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccccc1	408598293	YUUFRLQRWSTFCU-XDHOZWIPSA-N	436.464	3.370	30	40	IGEB	
O=C(c1ccc2nnc(S)n2c1)N1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	1179605403	POASXUIWBKJETB-YUMQZZPRSA-N	446.323	3.261	30	40	IGEB	
C=CCN(CC(=O)Nc1ccc(OC(F)F)cc1)S(=O)(=O)c1ccc(OC)cc1	3423093	NFLYBSOLNSSPIZ-UHFFFAOYSA-N	426.441	3.112	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1OC	6283185	LGGSEHVURWPJQZ-CWTRNNRKSA-N	431.872	3.316	30	40	IGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c(OC)c1	12747995	LDOBSANNDYSFBP-GXYVPTEVSA-N	430.545	3.300	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(CC)cc1	13507079	LYOSSMVPWVYALQ-HSZRJFAPSA-N	437.540	3.387	30	40	IGEB	
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1C	16098443	SEXDPMWDQQFGQO-UHFFFAOYSA-N	435.571	3.355	30	40	IGEB	
COc1cc(/C=C2/SC(O)=N/C2=N\c2ccc3c(c2)OCO3)ccc1OCC(N)=O	95473711	ZJKZACWXWBBMTQ-REZTVBANSA-N	427.438	3.020	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1	102615416	DPAZGJWKKPHCGO-YDJIHCHBSA-N	441.459	3.497	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c(OC)c1	102739066	YFCIIWIXMDBEEJ-WOOAAIBNSA-N	430.526	3.139	30	40	IGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	8983168	RWBFCMUMTYAOSJ-IBGZPJMESA-N	441.553	3.465	30	40	IGEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	9292395	YVGYZAOBQLNPJB-QFIPXVFZSA-N	444.443	3.337	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	9446561	ACQXCZXEOMESSX-AWBIDYJKSA-N	438.933	3.323	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	9580454	NEGZNXYYZBCJGG-AWBIDYJKSA-N	438.933	3.323	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3cccs3)CC2)cc1	9765623	YJAINRJPTYRHGD-LJQANCHMSA-N	429.567	3.384	30	40	IGEB	
C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12911052	XXBCECPXFZKBEH-SFHVURJKSA-N	425.554	3.096	30	40	IGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1	20562084	VIYHJHRYFQEKBG-KIOZCILKSA-N	427.497	3.347	30	40	IGEB	
COc1ccccc1/C=C1\Oc2c(cc3c(c2C)OCN(CCN2CCOCC2)C3)C1=O	95916630	VAODIMMGJGRBND-HMAPJEAMSA-N	436.508	3.104	30	40	IGEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	218212213	BDXKGNWLCWZTAO-JENIJYKNSA-N	434.311	3.462	30	40	IGEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	408802344	ZHNTWCBNPBPVIO-XSFVSMFZSA-N	441.399	3.426	30	40	IGEB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N	408914704	YPPUBDHZYVDXCL-VIZOYTHASA-N	441.896	3.056	30	40	IGEB	
N#C[C@]1(F)CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2CCC(C(F)(F)F)CC2)C1	1521062929	LNEFCQRKKJRHKF-USYJBCIFSA-N	428.434	3.040	30	40	IGEB	
Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2c(Cl)cccc2Cl)n(C)c1=O	2138918	DKZLZGJMTBGWKX-UHFFFAOYSA-N	438.340	3.185	30	40	IGEB	
Cc1cc(C)n2c(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)nnc2n1	9376891	CXBFPSBUJMBPPC-UHFFFAOYSA-N	435.513	3.403	30	40	IGEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21	9434823	QRJQEKGBQPVRHA-IBGZPJMESA-N	433.245	3.284	30	40	IGEB	
C/C(=N\NC(=S)NCc1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	12484757	DBBJFFFUCIGLGJ-LFVJCYFKSA-N	442.566	3.146	30	40	IGEB	
CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(CC#N)cc1	15029221	ZDLOMEYXYKYZND-SFHVURJKSA-N	437.974	3.445	30	40	IGEB	
COc1ccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	102587066	HFHKJXTVHMBVMB-SBONIWPVSA-N	444.578	3.320	30	40	IGEB	
CCOC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl	409351957	ZSAXTHNTDBQBOH-UHFFFAOYSA-N	436.251	3.233	30	40	IGEB	
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(C)CCCc3[nH]nc(N)c3C#N)cc12	535739327	GHNPWNHMSLXKOF-UHFFFAOYSA-N	437.504	3.416	30	40	IGEB	
C=CCN(C(=O)CSC1=NC(=O)CN1C(C)=O)c1nc(C)c(-c2ccccc2)s1	3310815	RIRFWBYBUNDBHY-UHFFFAOYSA-N	428.539	3.115	30	40	IGEB	
CCOc1ccccc1C(=O)N[C@H](C(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1)C(C)C	8825978	HFZDGIBKIHYVKR-IERDGZPVSA-N	437.496	3.282	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)c1	32505479	VAWIRAQJSLGBOG-SBONIWPVSA-N	428.579	3.456	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)cc1	32507414	SHODAQAMXGKQLU-SJYAKKJOSA-N	432.542	3.287	30	40	IGEB	
CC(C)c1nc(N2CCN(CC(=O)NCCc3ccccc3)CC2)c(C#N)c2c1CCC2	6755812	IGNQNYOFBJXBQW-UHFFFAOYSA-N	431.584	3.046	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	9173861	ILKFJEGBHXZILG-AYWGPLOBSA-N	434.536	3.447	30	40	IGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccc(Cl)cc1	9306591	FKTBSPVQLUFBFL-FWRKBDRZSA-N	434.970	3.293	30	40	IGEB	
C=CCNC(=O)[C@@H](C)Sc1nnc2n(-c3cc(C)cc(C)c3)c(=O)c3ccccc3n12	12774693	FCKSXDBDOMSTPG-MRXNPFEDSA-N	433.537	3.433	30	40	IGEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)cc1	13116472	JSILCCAFIJDMKA-QCLNCQLRSA-N	427.482	3.404	30	40	IGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1	13451988	HNZKLFLMOJOHQN-QFIPXVFZSA-N	436.508	3.001	30	40	IGEB	
C=CCN1CCN(C(=O)Cc2cccnc2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	19015472	UFNOIZXDIKLOFR-RUZDIDTESA-N	440.547	3.402	30	40	IGEB	
CC(C)c1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316602	PHAVHLGHBJWGIA-ANUZPMASSA-N	444.578	3.490	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1Cl	102872968	NOEBEBIINRGRPE-LFVOPCPISA-N	429.904	3.117	30	40	IGEB	
C=CCN1CCN(C(=O)[C@H](C)Cn2cccn2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	257201685	AIOKILOKCHHGNY-YKSBVNFPSA-N	443.551	3.049	30	40	IGEB	
N#Cc1ccnc(OC[C@H]2CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)c1	1775971006	LPYCRVSTIILXMB-HNNXBMFYSA-N	425.432	3.452	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	9187873	IYRULFWFHQHKQZ-AMKXLXOUSA-N	444.962	3.385	30	40	IGEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4ncccn4)CC3)c(=O)oc2c1	13623548	DQLCCTIPTJUKGP-UHFFFAOYSA-N	448.523	3.128	30	40	IGEB	
COC(=O)[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@H]2[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	70665198	QJKIDXTXZKTSLZ-JAZRYMALSA-N	444.499	3.454	30	40	IGEB	biogenic
COc1cc(OC)c(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310188	XZAFSOGSPXWRSD-CULMNYCNSA-N	446.978	3.005	30	40	IGEB	
CCOc1ccc(/C=N/n2cnnc2NNCc2ccc(OCC)c(OC)c2)cc1OC	16692848	UGQLPMBGSQUNGC-AFUMVMLFSA-N	440.504	3.092	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(O)c1	20309598	XWLFBEKVVQBFTB-LJQANCHMSA-N	430.888	3.194	30	40	IGEB	
C=CCNC(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CCCC	20853350	QXTDGLXMUBFWJT-UHFFFAOYSA-N	438.619	3.261	30	40	IGEB	
COc1ccc(Cn2c(=O)[nH]c3ccccc3/c2=N\C(=O)Nc2ccccc2C#N)cc1	101113895	ITFBGRKYUGDJAA-XAYXJRQQSA-N	425.448	3.391	30	40	IGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cnn1-c1ccccc1	102862842	UHIFNVYCRFERIK-MOBKVPTQSA-N	448.498	3.303	30	40	IGEB	
C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl	408565387	KFHAVQQAVYNMCO-BWKHYTDRSA-N	437.883	3.407	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1)c1cc2ccccc2o1	8690271	VQMNUKHZIMLCII-JOCHJYFZSA-N	447.491	3.128	30	40	IGEB	
Cc1ccc(Cn2nc(C)c3cc(C(=O)NCCCc4n[nH]c(N)c4C#N)sc32)cc1	9466550	MQOWHJQNUFOONC-UHFFFAOYSA-N	433.541	3.303	30	40	IGEB	
Cc1[nH]c2ccccc2c1CC/N=C(/c1ccc(F)cc1)C1C(=O)N(C)C(=O)N(C)C1=O	16957053	BJJQBRQLPBBYKU-QLYXXIJNSA-N	434.471	3.314	30	40	IGEB	
COc1ccc([C@@H](C#N)N2CCN([C@H](C#N)c3ccc(OC)c(OC)c3)CC2)cc1OC	19973732	RWASTFIQFCMNMU-WOJBJXKFSA-N	436.512	3.168	30	40	IGEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1	20635564	BGCKFKYKCKIVEY-SFHVURJKSA-N	435.528	3.105	30	40	IGEB	
C=CCN(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(OC)cc1	24979879	RLZDDBVJXDWEFS-UHFFFAOYSA-N	443.352	3.495	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)c1	32504034	BBNPIHSPPZVFNF-FZVFMAQTSA-N	448.997	3.488	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F	102931275	GVTSLZQIHJPCKU-LCPUNJGISA-N	441.459	3.497	30	40	IGEB	
COc1cc(-c2nc3sc4nc5ccccc5nc4n3c(=O)c2C#N)cc(OC)c1OC	3851105	SMBSNKPFCWMNJM-UHFFFAOYSA-N	445.460	3.417	30	40	IGEB	biogenic
COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)cc1OCC(=O)O	6073621	SRZRMNUOTQXZDM-HXUWFJFHSA-N	430.844	3.166	30	40	IGEB	
COc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccco2)ccc1OCC#N	9410192	SOHPKHMUQRBOQR-YKSBVNFPSA-N	443.415	3.272	30	40	IGEB	
COc1ccc([C@@H]2N(C(C)=O)[C@H](c3ccc(OC)cc3)C(C#N)(C#N)C2(C#N)C#N)cc1	13509740	VFYTUNCJEQZCFO-SZPZYZBQSA-N	425.448	3.415	30	40	IGEB	
CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1	21461358	LXMNXHYXVVTRLF-OXJNMPFZSA-N	439.537	3.289	30	40	IGEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218176468	NFUUGIVSNKMTLZ-HBFSDRIKSA-N	433.869	3.081	30	40	IGEB	
COc1ccc(-c2csc(C3=C(N)N(CCCc4nnc5ccccn45)CC3=O)n2)cc1	218217897	LOLCXFGMLASMOU-UHFFFAOYSA-N	446.536	3.006	30	40	IGEB	
C=CCN1CCN(C(=O)Cc2cccnc2)[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	257300289	RTSUMCGSKXNRMY-XMMPIXPASA-N	426.520	3.154	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1ccc(C)cc1	260565850	WWROWJVXJFWLTC-OAQYLSRUSA-N	428.554	3.281	30	40	IGEB	
CC(=O)C(=NNc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1)C(C)=O	1652570	IBASZACHBQQIDQ-UHFFFAOYSA-N	441.285	3.403	30	40	IGEB	
C/N=C(\N)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=N)NC)cc3)cc2)cc1	1684447	UTMDQKYTPWDCKD-UHFFFAOYSA-N	428.496	3.071	30	40	IGEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1OCC#N	3429527	NPGSFMLCNPQXEI-XVNBXDOJSA-N	446.362	3.114	30	40	IGEB	
C[C@H](NC(=O)CN(C)S(=O)(=O)Cc1ccccc1C#N)C12CC3CC(CC(C3)C1)C2	13000216	NBSRJDOHFMDWGO-LXGFQCHUSA-N	429.586	3.041	30	40	IGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1	13685367	BOFALTUPRYMCLU-FQEVSTJZSA-N	437.475	3.041	30	40	IGEB	
COc1cc(/C=N/O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	15225735	DEHQRYFZMWUJCT-RQZCQDPDSA-N	447.250	3.184	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(=O)O)cc2)cc1OC	18198024	RDOFONSKUBGQBN-OPAMFIHVSA-N	446.463	3.409	30	40	IGEB	
Cc1nc(SCC(=O)N2CCN(Cc3c(C)nc4ccccn34)CC2)c(C#N)c(C)c1C	23995607	KGHWRBWQEFEEQR-UHFFFAOYSA-N	448.596	3.271	30	40	IGEB	
C[C@H](c1nc2ccccc2n1C(F)F)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	31296256	DXRZNPPLXKRNOW-OAHLLOKOSA-N	445.495	3.371	30	40	IGEB	
Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)cc1C	57427071	XDERUIIMPFNIQY-UHFFFAOYSA-N	444.516	3.400	30	40	IGEB	
Cc1c2c(cc3c1O/C(=C\c1ccc(F)cc1)C3=O)CN([C@H]1CCS(=O)(=O)C1)CO2	95916638	AWWDXSOOSHHADS-WKXPIEGGSA-N	429.469	3.089	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301961	JSMWVRKBZLIRQP-LPDJZZSPSA-N	428.579	3.143	30	40	IGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F	102877429	LPHKZGOMKYXDKO-OBVHCKHUSA-N	436.487	3.155	30	40	IGEB	
N#Cc1ccc(CN2CC[C@@]3(CCc4nnc(C(=O)NC5CCCCC5)n4CC3)C2)cc1	306135551	OUQINYYZZDVWQK-RUZDIDTESA-N	432.572	3.441	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	408533029	JCCFWOPHUMHFIT-AWEZNQCLSA-N	430.258	3.368	30	40	IGEB	
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OC	408885469	AKGXKIYDRSHFPR-QGMBQPNBSA-N	442.213	3.448	30	40	IGEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1	4312841	BVULMRCHWRULCZ-OAQYLSRUSA-N	428.554	3.147	30	40	IGEB	
CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1(C#N)CCCCC1	13145487	JMTFJHDYIYNHTO-UHFFFAOYSA-N	443.569	3.243	30	40	IGEB	
COc1cccc([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCCN(C)C)c1	13728527	VHVWSMHYMHLDAJ-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
Fc1cnc(Cl)nc1Oc1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1	32170336	JNJKWCNGXFMBQO-MWYAZZEHSA-N	447.833	3.273	30	40	IGEB	
C#CCOc1ccc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc1OC	72393120	JPPJGYMBJJSHMI-FQEVSTJZSA-N	430.508	3.232	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306129	ACQXCZXEOMESSX-FBILQTODSA-N	438.933	3.323	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccccc3OC)o2)cc1	408768142	TZTGOVORQIPYPO-AFUMVMLFSA-N	449.463	3.470	30	40	IGEB	
C#CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409285454	NWJCETHIZZWIQP-UHFFFAOYSA-N	426.270	3.370	30	40	IGEB	
C[C@H]1CN(c2oc(/C=C3/SC(=S)N(Cc4ccco4)C3=O)nc2C#N)C[C@@H](C)O1	2333728	VCIOUIBIKXBBGT-MKYVSNJXSA-N	430.511	3.154	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3cc(=O)oc4cc(O)ccc34)nnc12	3412573	RCMVVBWPTIZLHZ-UHFFFAOYSA-N	432.461	3.335	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1	8816903	ZQUQCILVNYASJI-NHFXJNLRSA-N	444.890	3.233	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	11907168	DVKWCCFZAXRHPU-NPWLIUPYSA-N	432.542	3.450	30	40	IGEB	
COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)cc1	13801664	HBAFDUZZJBFMKM-FUHIMQAGSA-N	445.523	3.176	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ccccc3O)CC2)n(Cc2ccccc2)c1C	14915296	MWVCFGBDWRMSGF-UHFFFAOYSA-N	443.551	3.491	30	40	IGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)c1	20191939	GSEJEPRCUQOVNZ-QFIPXVFZSA-N	438.524	3.461	30	40	IGEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	32639328	GNNFBPCUWWZOOO-OXLCNLPBSA-N	437.768	3.114	30	40	IGEB	
C/N=C1/S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C(=O)N1C	33286691	WOJYCUUESAWVSN-WYNVZTKNSA-N	436.125	3.458	30	40	IGEB	
O=C(Cc1cccs1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	102682343	JMYHRIMEWGDJQL-SJTPKYKMSA-N	440.999	3.241	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1cccc(C)c1)S(C)(=O)=O	220507636	UCXWCTJHBQKPNX-FQEVSTJZSA-N	429.542	3.094	30	40	IGEB	
CCOC(=O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1	1438391	CSDKVISSFVFCCE-IBGZPJMESA-N	429.856	3.490	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1	4787058	BBITWUKVYYEZGN-OEPMTFCVSA-N	442.468	3.159	30	40	IGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)C1	9234058	RVDFDZYZQZLBGY-INIZCTEOSA-N	441.915	3.321	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	9446555	ACQXCZXEOMESSX-HJBZLIQNSA-N	438.933	3.323	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3cccs3)C2)[C@]12C(=O)Nc1ccccc12	10339258	QJXYDSJJQOBMOD-MYODQAERSA-N	436.489	3.102	30	40	IGEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(C)cc1	12654714	JIKWAPULUVWYQL-UHFFFAOYSA-N	429.498	3.439	30	40	IGEB	
C[C@H]1Cc2cc(C3=NN/C(=N\c4ccccc4[N+](=O)[O-])SC3)ccc2N1S(C)(=O)=O	12742364	OBZYGHLVJXDOOU-LBPRGKRZSA-N	445.526	3.034	30	40	IGEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)C(C)(C)C)[C@@H]2C1=O	13692777	MDZHGXRGYUZIAU-MLHJIOFPSA-N	443.341	3.436	30	40	IGEB	
COc1ccccc1-c1csc(NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)n1	40134088	KSUNHXSMSPGIJN-UHFFFAOYSA-N	427.507	3.244	30	40	IGEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1	226086232	VPOUCTNLHOIKAR-UHFFFAOYSA-N	427.526	3.335	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245228877	IBBIXDSASPZANK-RQGUTCNNSA-N	439.002	3.168	30	40	IGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccccc1C#N	409356351	MQDGXWHVTVAWBC-UHFFFAOYSA-N	426.432	3.444	30	40	IGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1OC	9007933	HQRHHMRNXDCRMJ-NHFXJNLRSA-N	428.485	3.060	30	40	IGEB	
COc1cc(CCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc(OC)c1OC	12563802	ZFELKHVNZCFLAN-UHFFFAOYSA-N	426.469	3.135	30	40	IGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F	33936482	WLEWLUMILDYFEY-ORPRQENYSA-N	445.487	3.018	30	40	IGEB	
C=CCN1C[C@H](C(=O)N2CCC[C@@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)CC1=O	72390181	BZPBOTFJDJGHOH-ZIAGYGMSSA-N	436.434	3.291	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(NC(C)=O)cc2)cc1	100129505	RUNDXUQURDLLHT-JXFKEZNVSA-N	447.491	3.129	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC	102884359	NCOZXJHXMORKJA-MRJHHRETSA-N	425.481	3.470	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc1	9070886	QQBOBELTNZZFKW-QFIPXVFZSA-N	448.523	3.181	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OCC	13482420	YOUFKGUSCCVDFA-VIZZQPHQSA-N	427.497	3.261	30	40	IGEB	
N#Cc1c(NC(=O)CN2CCC[C@H]2C(=O)NCc2ccco2)sc2c1CCCCC2	27141633	WEDXYYXHYBXLQQ-SFHVURJKSA-N	426.542	3.201	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1OC	100302019	HURXVZKVZVQDDY-DIGPVGIMSA-N	445.313	3.243	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100975412	UGZXQNHPCOELRB-MLSMKVKPSA-N	445.566	3.341	30	40	IGEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	408535749	OQODTUDLECAJBV-MRXNPFEDSA-N	447.369	3.484	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1F	408916962	JMXDTMCURHJOGG-GZTJUZNOSA-N	440.496	3.398	30	40	IGEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409349054	UIKLQEAROUBPLI-MRXNPFEDSA-N	427.574	3.414	30	40	IGEB	
CCOc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC	1080108	MRQQHYJHTLKJOV-UHFFFAOYSA-N	443.525	3.392	30	40	IGEB	
N#CCCN(C(=O)COC(=O)c1ccc(I)cc1)c1ccccc1	3287537	NLSHOGMTDNPYSI-UHFFFAOYSA-N	434.233	3.395	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1	4875706	GGPMQVDOWURUNE-NRFANRHFSA-N	425.554	3.293	30	40	IGEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(Cl)cc1	13512954	RJHRRGJLNQHIHX-VULFUBBASA-N	436.903	3.156	30	40	IGEB	
CCOC(=O)c1cnc2c(OC)cc(OC)cc2c1N1CCN(c2cccc(C#N)n2)CC1	546885023	AOQMSJYFQILAQI-UHFFFAOYSA-N	447.495	3.022	30	40	IGEB	
CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1	2636080	KQZHAHSQQOCDDS-HYARGMPZSA-N	426.538	3.390	30	40	IGEB	
C=CC/N=C1\S[C@@H](CC(=O)Nc2ccccc2C)C(=O)N1S(=O)(=O)c1ccccc1	3327419	SGYZFPFTRSDZOG-ZREAOVPFSA-N	443.550	3.199	30	40	IGEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2cc(OC)ccc2OC)c2cc(Br)ccc21	9594438	PPIOENKZOMXZLG-NRFANRHFSA-N	446.297	3.460	30	40	IGEB	
CCNC(=O)C[C@H]1S/C(=N\Cc2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O	9601453	XYHNAOPVZFFAHU-KHUIZHDGSA-N	441.553	3.230	30	40	IGEB	
Cc1nc(C)c(C#N)c(SCC(=O)N(C)CCOc2ccc(Br)cc2)n1	29674454	IVLYIVIMXSMVTQ-UHFFFAOYSA-N	435.347	3.357	30	40	IGEB	
COc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@H]2c1cc(OC)c(OC)c(OC)c1	85409129	MOQUBGXOOARVHP-SFHVURJKSA-N	434.452	3.438	30	40	IGEB	
Cc1nc2n(c(=O)c1CCN1CCC(/C(=N\O)c3ccc(F)cc3F)CC1)CCCC2	100071556	BRCINVRBDDVLDW-HPNDGRJYSA-N	430.499	3.299	30	40	IGEB	in-vitro
Cc1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N=C3C=CC(=C(O)O)C=C3)C2)ccc1Cl	409416048	WENRNZQURKRLTF-OAHLLOKOSA-N	436.917	3.470	30	40	IGEB	
Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N(C)S(=O)(=O)c2ccccc2)cc1	18037728	LGAMIGJTZJEXAM-QURGRASLSA-N	428.535	3.451	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	19635748	ZBOHYJTWBWRBEC-OYYNGEPBSA-N	442.468	3.161	30	40	IGEB	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)C1	102684292	VWJAVFXSMOCCHX-MJGOQNOKSA-N	449.555	3.465	30	40	IGEB	
Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2Cc2cnc(N(C)C)nc2)n1	585293504	IHICFMXQSIKICJ-OAQYLSRUSA-N	429.532	3.379	30	40	IGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)CC1	9309982	OOSGELHFLUTYGI-LJQANCHMSA-N	449.555	3.465	30	40	IGEB	
COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1	12585398	ARHXBAJDRRBJMA-JHGXHUTESA-N	427.482	3.072	30	40	IGEB	
CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)/C(=N/c2ccccc2)S1	15305181	RCHGZUJPDZLQFU-COPMAWBXSA-N	427.526	3.362	30	40	IGEB	
CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)cc2)n(C)c1=O	97954208	HCGLNUPAZSMBSD-UHFFFAOYSA-N	425.533	3.418	30	40	IGEB	
N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3N3CCCN23)cc1	100170847	UQQUYRAXIADSOM-OTWHNJEPSA-N	427.291	3.401	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299237	CTKMAAWMUCIHRG-JFOZHCFESA-N	438.933	3.323	30	40	IGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319268	PIMMZWOWBNYGJD-YTCPRFGJSA-N	437.631	3.489	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)c1	9045284	FUGYWBNWUWFTEJ-NHFXJNLRSA-N	444.915	3.341	30	40	IGEB	
CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	100549789	WKLPLHUPPYUENY-OSFFKXSWSA-N	445.641	3.428	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100895822	FANYPLFQUVIVOA-OLRQPGBRSA-N	449.529	3.172	30	40	IGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCN(C)C	102895226	PWVRJEPXXBORRF-HOGKFDNTSA-N	438.524	3.466	30	40	IGEB	
Nc1cc2c(cc1-c1ccc(O)cc1O)NC1=CC(=C3C=CC(=O)C=C3O)C(=O)C=C1O2	2356096502	QQBSWDKJVFUMHS-UHFFFAOYSA-N	428.400	3.379	30	40	IGEB	
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1ccc(Br)cc1	3455120	MRJYOPCAMJDCDQ-OAHLLOKOSA-N	437.363	3.281	30	40	IGEB	
C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1	4082736	RYOZWLXSSKAVIJ-GOSISDBHSA-N	443.507	3.301	30	40	IGEB	aggregator
N#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O	9284842	SMBPYSXEFLLYFZ-UHFFFAOYSA-N	445.456	3.211	30	40	IGEB	
Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N	12532714	CBXUWMXIJCALHX-PKNBQFBNSA-N	445.435	3.464	30	40	IGEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2	13138289	KHNCWBACSXRLJU-MRXNPFEDSA-N	429.904	3.037	30	40	IGEB	
CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c2ccccc21	20649180	MERTWUWFODJFPG-BUVRLJJBSA-N	447.535	3.093	30	40	IGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1	102508015	ACRPLEYOAMINFS-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1	102926705	CPEONOANZPUSCJ-IUOUCKIRSA-N	437.492	3.477	30	40	IGEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccccc1F	409070659	OHIJOARRMSFJHU-UHFFFAOYSA-N	440.496	3.446	30	40	IGEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1	2797456	VFRZCSWCJVIQCZ-FQEVSTJZSA-N	425.437	3.331	30	40	IGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	8836756	VUJNONPQHFNAHH-FNWSHLARSA-N	441.509	3.462	30	40	IGEB	
C=CCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1CCC(C)C)CCCC3	9963750	ZLYZGDIUOVLOGX-UHFFFAOYSA-N	448.614	3.487	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1	12412979	OWWTYBYUQAFAIE-SMASLZHESA-N	439.464	3.090	30	40	IGEB	
O=C1/C(=C/c2cccc(Cl)c2)Oc2c1ccc1c2CN([C@@H]2CCS(=O)(=O)C2)CO1	12442592	VZVWMKWZYWCYCF-HBFFOVPNSA-N	431.897	3.295	30	40	IGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OC)cc2)cc1	16737212	YRPVNMJDDCSNGP-NRFANRHFSA-N	425.481	3.445	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	102625709	ZRGIXEWYGWIAHE-SJYAKKJOSA-N	448.997	3.222	30	40	IGEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252515765	NFUUGIVSNKMTLZ-NLWGTHIKSA-N	433.869	3.081	30	40	IGEB	
COC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2C)c1	408587818	HJUWECQCFAPMOL-IIXWHHGKSA-N	443.503	3.268	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC)cc2OCC)C(=O)NC1=S	408903733	XUFGPXCANDRBLV-XYOKQWHBSA-N	439.331	3.059	30	40	IGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3ccccn3)C[C@H]1C)C2=O	604404939	JTRDDJCFVUBLTB-ZLOXQWCVSA-N	442.899	3.391	30	40	IGEB	biogenic
COc1ccc(/C(C)=N/NC(=N)S[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1	4180948	FVQLUXNDFFWJDK-XNQWGTPPSA-N	426.498	3.017	30	40	IGEB	
N#CCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1	10009346	CTTGTOPNPLKCMO-QHCPKHFHSA-N	447.516	3.489	30	40	IGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(-c3csc(C)n3)s2)c1	12763460	UJUPVFRVLLMZFR-UHFFFAOYSA-N	431.564	3.022	30	40	IGEB	
C=CCn1c(S)nc2cc(C(=O)NCc3ccccc3CN3CCCC3)ccc2c1=O	23054986	HHTHHUVWBSTMOP-UHFFFAOYSA-N	434.565	3.397	30	40	IGEB	
Cc1ccccc1OCc1nc(C#N)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)o1	27742900	AXXAIEAMYOANSW-UHFFFAOYSA-N	432.480	3.485	30	40	IGEB	
N#CCCN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1	32072159	DXMSSGUHLDQLJT-JOCHJYFZSA-N	431.496	3.077	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	32634519	NEMMQWXSRBLPTH-KMMVWKSPSA-N	430.979	3.386	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)cc1OC	103630628	GQZLIWKCBHVYHW-WOOAAIBNSA-N	445.855	3.254	30	40	IGEB	
CCOC(=O)C[C@@H](NC(=O)c1sc2nc(N)c(C#N)cc2c1N)c1ccccc1Cl	215762618	MWVIVFSWSPWLQL-CQSZACIVSA-N	443.916	3.410	30	40	IGEB	
C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC	408692548	PACMOGRDZXFUFN-NTEUORMPSA-N	449.301	3.427	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OCC)C2=O)cc(OC)c1OC	409245722	YEENJRFMMFWCTH-GHRIWEEISA-N	436.464	3.497	30	40	IGEB	
C=CCNc1nc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C23CCCC3)cs1	12478166	VTMFIJOUPVHTLW-UHFFFAOYSA-N	426.498	3.196	30	40	IGEB	
COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)nc(O)c2C#N)cc1	12928866	JZLBDFUAEIHUDI-UHFFFAOYSA-N	436.449	3.189	30	40	IGEB	
CN1C(=O)C(/C(=N\CCc2c[nH]c3ccc(F)cc23)c2ccc(F)cc2)C(=O)N(C)C1=O	16957055	GHBIWVNHDLNILJ-QOMWVZHYSA-N	438.434	3.145	30	40	IGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20264979	BIJXNCYCRTWDSF-HSZRJFAPSA-N	448.519	3.162	30	40	IGEB	
N#CCOc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1	22476390	NOACMIVRBPAMES-CQSZACIVSA-N	425.919	3.096	30	40	IGEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252515766	NFUUGIVSNKMTLZ-QWFCFKBJSA-N	433.869	3.081	30	40	IGEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccccc1Cl	409064174	CHAWYYWWRNFQSI-UHFFFAOYSA-N	426.856	3.406	30	40	IGEB	
CCN1C(=O)/C(=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)c2ccccc21	409224934	NZXSPWGXQKZJBK-VFCFBJKWSA-N	448.575	3.059	30	40	IGEB	
N#C[C@@]1(F)CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2CCC(C(F)(F)F)CC2)C1	1521062928	LNEFCQRKKJRHKF-IXERNRAKSA-N	428.434	3.040	30	40	IGEB	
CCCC(=O)O[C@@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	607924	BMCQMVFGOVHVNG-KWTQDISESA-N	432.557	3.133	30	40	IGEB	
COc1cccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1	9222651	FLMLEDIYDLIYGF-CQSZACIVSA-N	426.542	3.262	30	40	IGEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1	9464709	SCPLHUPWRMIXPJ-NRFANRHFSA-N	439.464	3.081	30	40	IGEB	
C[C@@H]1Cc2cc(C3=NN/C(=N\c4ccccc4[N+](=O)[O-])SC3)ccc2N1S(C)(=O)=O	12742360	OBZYGHLVJXDOOU-GFCCVEGCSA-N	445.526	3.034	30	40	IGEB	
COc1ccc(/C=C/C(=O)c2ccc(NC(=O)C[C@H]3SC(=N)NC3=O)cc2)cc1OC	13578974	HVRWVPARJPYDNI-JFKHNGDKSA-N	439.493	3.095	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(Cl)cc1	20025512	BSPDAPBHVDEQSV-FQEVSTJZSA-N	426.900	3.251	30	40	IGEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC	20262981	CPOUIRGXVPOKDR-IBGZPJMESA-N	430.526	3.295	30	40	IGEB	
COc1ccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	102664862	HFHKJXTVHMBVMB-ANUZPMASSA-N	444.578	3.320	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1	104228551	VMHSEZMAULQVRJ-MRJHHRETSA-N	440.927	3.484	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1	219998007	IHAHWTVUUWWJID-UHFFFAOYSA-N	441.553	3.275	30	40	IGEB	
COc1c([N+](=O)[O-])cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc1[N+](=O)[O-]	408719130	GUTIZCPKLMNYPX-AWQFTUOYSA-N	443.441	3.352	30	40	IGEB	
COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(C)C2=O)cc1	9846433	CVXDBBJWYWRYBI-JHGXHUTESA-N	427.482	3.072	30	40	IGEB	
COc1ccc(/C=C/C(=O)c2ccc(NC(=O)C[C@@H]3SC(=N)NC3=O)cc2)cc1OC	13578973	HVRWVPARJPYDNI-VZJZHNIPSA-N	439.493	3.095	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(OC)c(OC)c1	20219557	LWRQORWTEIRUAD-OAQYLSRUSA-N	439.512	3.019	30	40	IGEB	
CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCN(C)CC1	59489985	AQTMRGJKFYNEEW-UHFFFAOYSA-N	439.582	3.391	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	102711964	YIVKTDFKESXFNS-JFOZHCFESA-N	438.933	3.323	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222747728	FGUJIMDHMRMWEX-UHFFFAOYSA-N	427.526	3.290	30	40	IGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9222153	TUJIKUUKIHEAGA-GOSISDBHSA-N	449.532	3.012	30	40	IGEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	9580815	AFXGFICXEYNRNO-WFJJUKAGSA-N	436.942	3.020	30	40	IGEB	
CCOCCCn1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O	9885002	IFQCCFVXHOZLQY-UHFFFAOYSA-N	428.539	3.487	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccncc1	20310252	HLXOBJAEZQYIAB-NRFANRHFSA-N	439.512	3.106	30	40	IGEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)C(C)(C)C	248259860	MDZHGXRGYUZIAU-VSZNYVQBSA-N	443.341	3.436	30	40	IGEB	
Cc1ccc(NC(=O)CS[C@H](C)C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1	9222172	OYYDCAGROUTUOQ-ZBFHGGJFSA-N	431.539	3.240	30	40	IGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	9447153	YSKYGXACGDRDLS-NCUQJHPUSA-N	438.590	3.436	30	40	IGEB	
COc1cc(OC)c(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	9488313	PWLTVUOCYDOUHY-CRZXCNQMSA-N	446.978	3.005	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	9580867	ZFVGKOYUKPDIAA-BKSSVATDSA-N	436.505	3.199	30	40	IGEB	
N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1	13138214	DQPGWTXZWJHQOR-UHFFFAOYSA-N	448.888	3.159	30	40	IGEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1cccc(Oc2ccccc2)c1	14671979	OKLHYOLYZJKVLR-OAQYLSRUSA-N	444.487	3.442	30	40	IGEB	
CC1CCN(c2nc(SCC(=O)NC[C@@H]3CCCO3)c(C#N)c3c2CCCC3)CC1	20572947	DHAWUSCKZRMBJS-KRWDZBQOSA-N	428.602	3.456	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cccc2C)c1	32505724	ONXHMSKYJJQUAH-HFXWAVGVSA-N	428.579	3.456	30	40	IGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	101315709	UWUPQDRXUCGASN-QURIBOAPSA-N	436.477	3.233	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(CC#N)cc2)cc1Cl	226076097	BHYYSMHVHCCXER-UHFFFAOYSA-N	435.933	3.454	30	40	IGEB	
CCOC(=O)c1c(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)sc(C)c1C	408743151	ZMBCYKSALBBQPJ-YVJZOELXSA-N	429.523	3.308	30	40	IGEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC	409123420	BTBYDULKQZITAI-OQLLNIDSSA-N	426.288	3.152	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	9580669	OWBYZUAUCLBKAD-HJBZLIQNSA-N	438.933	3.323	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)n(C2CCCCC2)c1C	9866676	DBDCLYWENIRXIG-KRWDZBQOSA-N	443.577	3.378	30	40	IGEB	
N#C[C@@]1(C(N)=O)[C@@H](c2ccncc2)[C@@H](C(=O)c2ccccc2)N2c3ccc(F)cc3C=C[C@@H]21	12375860	NWJZFSKIYHAFQR-KSZLKVKMSA-N	438.462	3.467	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2F)cc1OC	18199093	JXZRHFQEQXYFML-ZSEKCTLFSA-N	435.459	3.432	30	40	IGEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2cnccn2)C1	19015852	VZBRSQZQNJGMCS-AREMUKBSSA-N	441.535	3.306	30	40	IGEB	
Cc1oc(C(=O)Nc2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	38489359	WQHLMHBUQBWWON-VXGBXAGGSA-N	437.905	3.163	30	40	IGEB	
CC[C@H]1CS/C(=N\c2ccc(C)cc2C)N1C(=O)CCn1cnc2c(cnn2C)c1=O	40032332	WNRUMTLZIZMUIH-NOAXNCOGSA-N	438.557	3.179	30	40	IGEB	
N#Cc1c(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cn2ccccc12	57332439	AQHUDGDTTMBABF-UHFFFAOYSA-N	444.926	3.332	30	40	IGEB	
NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1	408802212	XRTSAJCNGMOZLZ-CFRMEGHHSA-N	427.457	3.241	30	40	IGEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1/N=C/c1ccncc1	2098583	LPMDKAJXZNVCJP-XPRZIIGNSA-N	435.487	3.282	30	40	IGEB	biogenic
COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O	3646372	XPXPDAZQXWTUQW-KRWDZBQOSA-N	449.894	3.392	30	40	IGEB	
COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)N2CCOCC2)c1	8769391	JCJMUKIQTNEFEE-XBXARRHUSA-N	427.453	3.440	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1	11853056	HLKYKVGNAPNAMH-UHFFFAOYSA-N	439.493	3.147	30	40	IGEB	
C[C@]12CC/C(=N\NC(N)=S)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	12662716	TYBQFRBNYXEIEX-YVKCGEIOSA-N	445.629	3.433	30	40	IGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)cc1	13730220	YXMVZWYXRKIPQM-NRFANRHFSA-N	447.491	3.094	30	40	IGEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1cccc(Oc2ccccc2)c1	14671978	OKLHYOLYZJKVLR-NRFANRHFSA-N	444.487	3.442	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	32507517	CVKAXZCHFNPHKI-HDLZPDMHSA-N	446.569	3.098	30	40	IGEB	
CCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N/O	8448378	NHWVARIWZZAHTI-LVZFUZTISA-N	429.345	3.148	30	40	IGEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F	9046553	QVXBGKORVYTIPD-SELCWUDQSA-N	428.372	3.020	30	40	IGEB	
COC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	9317509	VCWHAXRRYTVDPE-OQKWZONESA-N	442.457	3.090	30	40	IGEB	
Oc1c(Cl)cc(Br)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1	12590739	BFQFMABDPKBSAY-IFRROFPPSA-N	430.665	3.020	30	40	IGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1	12606798	CPSXFFNLZOCVSH-UHFFFAOYSA-N	448.548	3.389	30	40	IGEB	
C=CCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O	12866221	UQCZEJFMDVEECK-VWLOTQADSA-N	444.491	3.332	30	40	IGEB	biogenic
N#C[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12992762	JSGSIHYWVZOWIQ-GOSISDBHSA-N	438.322	3.159	30	40	IGEB	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCNCC2)cc1	22917375	XXTHPBIBRBMIGS-QHCPKHFHSA-N	447.579	3.468	30	40	IGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32634996	YJVKTKYXXQYEHQ-VTNSMKTPSA-N	449.367	3.236	30	40	IGEB	
C[C@@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	85902464	GVRNGYWCMOCWFQ-NVNAKIALSA-N	432.561	3.272	30	40	IGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCOC)ccc1O	102436852	VOXIPRRFWYPERY-MRJHHRETSA-N	441.480	3.176	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1	104228554	VMHSEZMAULQVRJ-JBCNATCCSA-N	440.927	3.484	30	40	IGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C	225707673	OTQXVHIFFWHIKO-UHFFFAOYSA-N	431.539	3.361	30	40	IGEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1	409403651	ISOUPIOBSHLXEL-WWLNLUSPSA-N	449.894	3.499	30	40	IGEB	
O=C1C(Br)=CC2(C=C1Br)CCNC1=C2C(=O)c2ccccc2C1=O	1631838	MOZNFJNMAYKYLT-UHFFFAOYSA-N	449.098	3.440	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1	8919715	UFPCYUWUGNLQJK-NHFXJNLRSA-N	444.890	3.233	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	9173850	ILKFJEGBHXZILG-ZHHPLPSFSA-N	434.536	3.447	30	40	IGEB	
C[C@@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C#N)c2C1	9354710	OQTRNWLULIUOLG-CQSZACIVSA-N	445.566	3.018	30	40	IGEB	
Cc1cc(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(C)s1	13138252	UZLPEKUFDFPASQ-UHFFFAOYSA-N	433.555	3.437	30	40	IGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1	14943814	SSKVTBHYWJLZNR-RHGYRFJNSA-N	449.503	3.497	30	40	IGEB	
COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1CCCN1CCOCC1	20101264	IYRZNZRLXUESER-HXUWFJFHSA-N	442.537	3.057	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1Cl	20233655	NTJJQXOVEHFXBA-LJQANCHMSA-N	429.904	3.274	30	40	IGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1cccc([N+](=O)[O-])c1	20309178	VNOGWAOUDNBPIH-SFHVURJKSA-N	445.859	3.094	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1	32508295	POPDJEMRZWDLME-LPDJZZSPSA-N	428.579	3.456	30	40	IGEB	
CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc3nsnc3c2)c(C#N)c1C	59294468	BEZNBRNMRZQEAJ-UHFFFAOYSA-N	431.524	3.236	30	40	IGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102505393	LFJQUVIZKAPBMQ-YDJIHCHBSA-N	432.436	3.303	30	40	IGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccn1	102740758	VXTZALAALSTDLS-WOOAAIBNSA-N	429.904	3.117	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1	102930734	IQRNMJQGEUGGLB-YDJIHCHBSA-N	440.452	3.370	30	40	IGEB	
COc1cccc(N/N=C2\C(=N)NN(C(=O)c3ccccc3)\C2=N\C(=O)c2ccccc2)c1	103543551	HLVXABRKXMTXLQ-XGSBIGIHSA-N	440.463	3.340	30	40	IGEB	
COC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(Cl)c2)NC1=S	409200958	KRBLLOILXLDVIP-MFOYZWKCSA-N	441.896	3.021	30	40	IGEB	
COc1ccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc1OC	2246921	PBMBTASSGKQDMX-UVHMKAGCSA-N	446.511	3.452	30	40	IGEB	
CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCN(C)C	9070770	PMYVDDFDPGBYRS-HOGKFDNTSA-N	438.524	3.386	30	40	IGEB	
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1-c1cccnc1	9478217	LPVXUGKUINBGQN-HNNXBMFYSA-N	434.525	3.382	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1ccccc1	11913900	BPJLXYBELWTWCA-AEFFLSMTSA-N	431.897	3.105	30	40	IGEB	
N#Cc1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)sc2c(O)nc(=O)[nH]c12	13568742	NWAIPKMFYJTXAE-UHFFFAOYSA-N	426.401	3.311	30	40	IGEB	
COCCCn1c(=O)c2ccccc2n2c(=S)n(CN(CCC#N)CC(C)C)nc12	57995751	OHJSLZJPGSACCV-UHFFFAOYSA-N	428.562	3.046	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309135	WOYNWKSABACBOC-LPDJZZSPSA-N	444.578	3.320	30	40	IGEB	
COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3ccc(OC)nn3)cc2)cc1	103756781	ILLHMBYBQHCTKJ-BUHFOSPRSA-N	440.481	3.103	30	40	IGEB	
CC1CCC2(CC1)NC(=O)N(/N=C/c1ccc(Sc3nccn3C)c([N+](=O)[O-])c1)C2=O	3421881	VDIZMFQHKXPGID-WSDLNYQXSA-N	442.501	3.314	30	40	IGEB	
N#Cc1ccccc1/N=C(O)/C(=N\N)[C@@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21	5809658	IJLCEOMLHZLXON-ZXQOVHAOSA-N	439.431	3.267	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cccnc1	9271404	DFFLUCJXDOKMOC-HFEWCJDKSA-N	447.539	3.191	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1	9311886	DEJRQYPWCOMPOK-IVZQSRNASA-N	436.508	3.301	30	40	IGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)c2ccccc21	9329061	VBUVFBDXXDEQHC-DEOSSOPVSA-N	438.480	3.114	30	40	IGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1	12558008	BTFAVALSCNXQPY-OXJNMPFZSA-N	438.619	3.181	30	40	IGEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](CC)(c3ccc(F)cc3)C2=O)c(OC)c1	12849377	YLSZDCOXKCEXMF-YADARESESA-N	442.487	3.160	30	40	IGEB	
CN1/C(=C\C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)(C)c2ccccc21	13191955	MNWMMYFZZPOOMV-JWGURIENSA-N	426.538	3.202	30	40	IGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4)n(Cc4ccco4)c3nc12	32311615	YXHKFUOUWIEEHN-XAYXJRQQSA-N	435.443	3.212	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2Cc2cccnc2)c1OC	102739026	QWTVPUYLAMMGJL-YDJIHCHBSA-N	448.479	3.061	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)N=C1SCC(=O)NCc1ccccc1	625417	GBMGBHLHUABYAS-PDGQHHTCSA-N	437.521	3.176	30	40	IGEB	
Cc1nn(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c(=O)c(C#N)c1C	14249068	PHBQRSJLETWUMB-IBGZPJMESA-N	435.871	3.356	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	15609205	UCFPIBCJXXDTDZ-UHFFFAOYSA-N	427.526	3.029	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(=O)O)[C@H]2c2ccc(Br)cc2)cc1	102622816	AYMSUMUQCZJURE-HVESIFNPSA-N	430.254	3.264	30	40	IGEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccnc1	170196683	KKOJLIBJWOQQOI-IBGZPJMESA-N	425.441	3.383	30	40	IGEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1	223889507	LKBZNEZWSFNIND-UHFFFAOYSA-N	430.526	3.208	30	40	IGEB	
CC1=NN(c2ccccc2)C(=O)/C1=C(C)/C=N/Nc1ccc(S(=O)(=O)/N=C(/C)O)cc1	4651124	DKKZHOMQYXLDCK-WMUVQIOQSA-N	439.497	3.489	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	9358915	XMXXQPXSWQVYIX-NRFANRHFSA-N	441.480	3.413	30	40	IGEB	
CCn1c(SCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccc(Cl)cc1	9466470	LIGDRCODXUPZKR-HXUWFJFHSA-N	449.964	3.308	30	40	IGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9557071	CRLHWFWTYPZHAM-WXTAPIANSA-N	446.503	3.355	30	40	IGEB	
C=CCn1c(SCC(=O)C2=C(C)[C@@H](C(=O)OC)C(C)=N2)nc2sc(C)c(C)c2c1=O	16756576	HCVIVZIJTLQMJR-OAHLLOKOSA-N	445.566	3.460	30	40	IGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc2nsnc12	32777090	KDGVJXCVDDPJEJ-UHFFFAOYSA-N	443.602	3.228	30	40	IGEB	
O=C(Cc1csc(-c2ccccc2)n1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35362453	URXJBSLRKXBIHI-UHFFFAOYSA-N	440.550	3.462	30	40	IGEB	
COc1cc(Br)c(S(=O)(=O)N(CC#N)Cc2ccccc2)cc1OC	40155812	JVGFSVGYKQHHJT-UHFFFAOYSA-N	425.304	3.181	30	40	IGEB	
CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@]12NC(=O)N(Cc1ccc(C#N)cc1F)C2=O	95405519	CSRSMTDELGWOEQ-OPAMFIHVSA-N	430.480	3.203	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101301019	PPDRJLDYGLREHR-FBILQTODSA-N	438.933	3.323	30	40	IGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319138	XJOGATJZEDQJIA-SCQYRGFBSA-N	437.631	3.489	30	40	IGEB	
N#Cc1ccc(NC[C@H]2CC[C@@]3(COCCN(Cc4ccccc4OC(F)F)C3)O2)nc1	306130982	JUANTJMNNMBINH-AUSIDOKSSA-N	444.482	3.417	30	40	IGEB	
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	2404348	JJSIRRNDZMMPAR-FSJBWODESA-N	434.506	3.338	30	40	IGEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3)nnc1[C@H]1COc2ccccc2O1	9365052	QLSMIYKLFLSHQV-HXUWFJFHSA-N	448.504	3.446	30	40	IGEB	
COc1ccc(C)cc1/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1	9540284	JSVPDYKJMOUNDL-KRWDZBQOSA-N	428.470	3.468	30	40	IGEB	
O=[N+]([O-])c1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])o1	9579850	QMAXODZGGVRIDD-WOJGMQOQSA-N	431.386	3.343	30	40	IGEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)COc3ccc4c(c3)OCO4)CCCCC2)cn1	12144142	CRMNKCJHSSKUGK-UHFFFAOYSA-N	435.480	3.018	30	40	IGEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O	18219678	BQOYBULEUYLESN-MRXNPFEDSA-N	435.867	3.001	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(CC)CC3)cc1	22698995	DQQTVQHMNSPNNP-UHFFFAOYSA-N	446.598	3.136	30	40	IGEB	
N#Cc1cc2c(nc1N1CCN([C@@H](C(=O)O)c3c[nH]c4cc(F)ccc34)CC1)CCCC2	32104669	ZFJXPOVWTOFMKG-JOCHJYFZSA-N	433.487	3.400	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	101315627	MGTNOYDBZMEPFS-LMKXMRAZSA-N	436.477	3.233	30	40	IGEB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)c(C)c1	222791466	OAMLSBQXHUOKSO-UHFFFAOYSA-N	427.526	3.256	30	40	IGEB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#N)c2)C1	260728477	BQTSIOLBIBLHNB-HNNXBMFYSA-N	433.917	3.260	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1	408975093	JZHCRRODJSDDRG-PBAMADHZSA-N	433.420	3.395	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	9356970	TXYMMOCSNFNTDU-HOGKFDNTSA-N	436.508	3.330	30	40	IGEB	
N#Cc1c(N2CCN(C(=O)CNCc3ccco3)CC2)nc(-c2ccccc2)c2c1CCC2	9410768	BDOVSVHXNAJDNF-UHFFFAOYSA-N	441.535	3.140	30	40	IGEB	
N#CCCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc21	9493879	LMWMVYRMZMKOHV-UHFFFAOYSA-N	437.481	3.162	30	40	IGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F	13723840	CAXCSUBOFHBCCL-FQEVSTJZSA-N	437.475	3.041	30	40	IGEB	
Cc1ccccc1Nc1nc2nonc2nc1N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2	33909188	CZJAZTOQCVNDPO-ZBKNUEDVSA-N	434.372	3.148	30	40	IGEB	
CN1CCc2c(sc(NC(=O)CSc3nnc(Cc4ccccc4)o3)c2C#N)C1	408581998	KTRRUVXHHCDNGM-UHFFFAOYSA-N	425.539	3.312	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC	409075854	USVVFJPVTVTBGB-GZTJUZNOSA-N	437.408	3.007	30	40	IGEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C1=O	409126887	GIVDJGZVPVEPSM-MDWZMJQESA-N	442.253	3.166	30	40	IGEB	
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	12619301	AIAROPSJRDVPFF-WUXMJOGZSA-N	441.509	3.318	30	40	IGEB	
CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	12817142	CBMJIRCHIZXSEX-UHFFFAOYSA-N	445.445	3.286	30	40	IGEB	
CC1CCN(c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2C[C@H]2CCCO2)CC1	12852524	QIIUOWQDXMWLOL-LJQANCHMSA-N	440.573	3.296	30	40	IGEB	
CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N[C@@H](C)c3ccc(C#N)cc3)cc(C(C)C)nc21	26133079	YWANTBTZBUBLME-HNNXBMFYSA-N	433.512	3.227	30	40	IGEB	
COc1ccc(N[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCC1	28838078	PIHNDUXKDDRFRM-MRXNPFEDSA-N	442.541	3.181	30	40	IGEB	
COc1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1	33395373	HMFLQJUIELIUDJ-KQWNVCNZSA-N	425.537	3.315	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(OC)cc2O)c([N+](=O)[O-])c1	102952370	OLXSLWGTEGCCSZ-DEDYPNTBSA-N	436.490	3.176	30	40	IGEB	
C#CCOc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409354936	ASDQTDDHHPFKPW-UHFFFAOYSA-N	442.269	3.158	30	40	IGEB	
CCn1c(SCC(=O)OCC(=O)NC2(C#N)CCCC2)nnc1-c1ccc(Cl)cc1	8923928	RHEIKEJIOMXHPB-UHFFFAOYSA-N	447.948	3.206	30	40	IGEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCOC	9431996	QQILPPMKGAEUJY-RUZDIDTESA-N	430.460	3.062	30	40	IGEB	
C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCCCN12	15021618	JNHADTJUPUDAGI-MSZDEVHKSA-N	427.504	3.088	30	40	IGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	17884952	VSCGSRKWCCKZPT-OXJNMPFZSA-N	427.428	3.297	30	40	IGEB	
O=C1/C(=C/c2cccnc2)Oc2c1ccc(O)c2CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	36589708	OPHZVWIREZHWFL-DRGWQHHFSA-N	441.487	3.184	30	40	IGEB	
Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)ccc1F	57494634	AUVJEJIADHYOLD-UHFFFAOYSA-N	434.452	3.172	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306112	OWBYZUAUCLBKAD-FBILQTODSA-N	438.933	3.323	30	40	IGEB	
C=CCN(c1ccc(C(=O)NCc2nc(-c3ccccc3Cl)no2)cc1)S(C)(=O)=O	218393721	HLXYENAZDRANGU-UHFFFAOYSA-N	446.916	3.272	30	40	IGEB	
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225638330	SMYUXNPSRKLCKT-VIZSFHNOSA-N	445.537	3.406	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1Cl	226046901	BLAXPASGEYLPBZ-UHFFFAOYSA-N	447.944	3.454	30	40	IGEB	
CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC)CC1	4082745	HFXCPHGCEJCQFE-QGZVFWFLSA-N	431.496	3.135	30	40	IGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1ccc(Br)o1	9127528	DTCADSRUWSSAKT-GQCTYLIASA-N	425.260	3.491	30	40	IGEB	
C=CCNC(=O)NC(=O)COC(=O)/C=C/c1ccc(OCc2ccccc2)c(OCC)c1	9544346	KRNAYGYJHXFEHD-ACCUITESSA-N	438.480	3.233	30	40	IGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)N(Cc2ccccc2F)C2CC2)CC1	27104913	IGITXYQYFFKPCY-UHFFFAOYSA-N	449.486	3.259	30	40	IGEB	
C=CCOc1ccc(/C=C2/C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)cc1OC	41084296	BMEHMCURFJULNT-CCABQQEXSA-N	425.514	3.323	30	40	IGEB	
CC(=O)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408743076	UMQOOUOFPZAZHU-PPAWOMOGSA-N	444.310	3.418	30	40	IGEB	
C/N=C(\N)c1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C(=N)NC)c3)cc2)c1	1685578	QBBAYDHDXFHGDM-UHFFFAOYSA-N	428.496	3.071	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1	8738417	QQYZQMKUFKRPQC-NRFANRHFSA-N	441.480	3.333	30	40	IGEB	biogenic
CN(C)c1ccc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3ccccc3Cl)S2)cc1	8974228	SONYEJHECFQDAQ-ORWNMUSCSA-N	429.933	3.356	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC)cc2OC)c([N+](=O)[O-])c1	9442052	DFOXFBWGZDVOGU-DEDYPNTBSA-N	436.490	3.089	30	40	IGEB	
O=C(C[C@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O)Nc1ccc(C(=O)O)cc1	9763091	BFFFNDZZNQBJEN-UPMNJHNBSA-N	436.493	3.042	30	40	IGEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(OC)cc1)N1c3ccccc3C(C)=C[C@H]21	13732186	ZLOWCUJLNZQMBH-SSGKUCQKSA-N	428.488	3.339	30	40	IGEB	
COc1cc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O	18197616	AJONZHVWKWGNKI-MGNBDDOMSA-N	439.453	3.378	30	40	IGEB	
COc1cc(C(=O)/C=C/c2cc3ccccc3nc2N2CCOCC2)ccc1OCC(=O)O	23779217	RMNMEJCFMPMXLL-SOFGYWHQSA-N	448.475	3.440	30	40	IGEB	
Cn1cc2c(C(F)(F)F)cc(=O)n(CCC(=O)Nc3sc4c(c3C#N)CCC4)c2n1	36621585	NRZWMPLWVWZDCG-UHFFFAOYSA-N	435.431	3.204	30	40	IGEB	
CCCOC(=O)c1cc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)ccc1N1CCOCC1	98087267	RCHCGFCUVXHREZ-OEAKJJBVSA-N	443.456	3.463	30	40	IGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1	101316841	UFXQPBCUOJFEMX-ODLVHFPJSA-N	438.880	3.370	30	40	IGEB	
O=C(Cc1cccs1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	102626479	JMYHRIMEWGDJQL-FTFAEBDGSA-N	440.999	3.241	30	40	IGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)O	409318266	UPCMVZUZBRAUMY-UHFFFAOYSA-N	444.285	3.457	30	40	IGEB	
CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S	2251791	PRMVIYGOWQPXEY-BOPFTXTBSA-N	430.599	3.413	30	40	IGEB	
C[C@@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)Nc1cccc(C#N)c1	9669724	CDYSVZVBCFGNJE-LLVKDONJSA-N	443.330	3.412	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015284	RPLAWYADWFXFBM-DEOSSOPVSA-N	426.520	3.473	30	40	IGEB	
COc1cc2c(C#N)c(N3CCCCC3)nc3c2c(n1)N[C@@]1(N3)C(=O)Nc2ccccc21	25265127	LTHWZJOHUVSGBF-QHCPKHFHSA-N	427.468	3.143	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	137506338	URANUTUBYNJBMT-ONTRVFCTSA-N	440.540	3.319	30	40	IGEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccccc4Cl)c(=O)n32)cc1	408729879	KKDIQBZKADFKAI-SRKIZSPNSA-N	438.936	3.486	30	40	IGEB	
COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccccc1	408765068	ZDUJMWLVENQAQY-DJKKODMXSA-N	441.294	3.046	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccc(Cl)cc2c1=O	3369842	HHJZZYDUATZVDL-UHFFFAOYSA-N	434.930	3.127	30	40	IGEB	aggregator
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCC(C(=O)OC)CC3)c(C)c12	9418927	FILDHWRSAHBYLP-UHFFFAOYSA-N	427.497	3.319	30	40	IGEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1C	16713687	WDAKLEFDEACFDG-UHFFFAOYSA-N	428.448	3.162	30	40	IGEB	
COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1ccc2c(c1)OCO2	101469455	VMBARSRCNXDGAH-NRFANRHFSA-N	429.436	3.420	30	40	IGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)c1	102858049	AZNXSFSIWNAEBN-NHFXJNLRSA-N	437.452	3.005	30	40	IGEB	
C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1	216878761	UVGMDKDUPMHSFJ-UHFFFAOYSA-N	449.960	3.093	30	40	IGEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408730159	OCPUHOWKXOJJLG-YJADQXIJSA-N	431.561	3.199	30	40	IGEB	
Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N/n3cnc4ccccc4c3=O)cc2)cc1	409215940	GTDBTBKQHJXBKC-MZJWZYIUSA-N	440.459	3.383	30	40	IGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1	409354153	ZCRNHCINVVFPCP-UHFFFAOYSA-N	446.419	3.480	30	40	IGEB	
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCC(=O)O	6878883	WABLAVFRDVDDAW-BTUUMYFTSA-N	442.449	3.091	30	40	IGEB	
C=CCn1c(SCc2cc(=O)n3nc(C)sc3n2)nnc1-c1ccccc1OC	40119299	XKYSOJLLYHXITI-UHFFFAOYSA-N	426.527	3.205	30	40	IGEB	
COc1cc(/C(O)=N/S(=O)(=O)c2ccc(C#N)cc2)cc(OC)c1Br	58402925	WZQLRMRWHQOYBO-UHFFFAOYSA-N	425.260	3.031	30	40	IGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1cccs1	100973104	UIXUSXLXBLEGLM-APFMSCDFSA-N	449.579	3.260	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1	224816297	NYBSPISDSBYOAG-CQSZACIVSA-N	442.588	3.008	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc(C)cc1	409406809	CRQUBLLGOPMTHN-YHDSQAASSA-N	430.460	3.364	30	40	IGEB	
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	8818488	GJOBTCDJMJLSMU-AFUMVMLFSA-N	428.477	3.277	30	40	IGEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)CSCC(=O)Nc2ccc(Cl)cc2)n1	9255548	FUKHVJRZRGUSEX-CQSZACIVSA-N	437.930	3.196	30	40	IGEB	
CN(CC(=O)N[C@H](c1ccccc1)c1cccs1)S(=O)(=O)c1ccccc1C#N	13021422	YIXZOPCVXYFHBT-OAQYLSRUSA-N	425.535	3.146	30	40	IGEB	
Cc1c(C#N)c(NC(=O)COC(=O)Cc2noc3ccccc23)n(Cc2ccco2)c1C	18965847	IPCICHWYUGJSHO-UHFFFAOYSA-N	432.436	3.484	30	40	IGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c1	20228796	QFBGDSLFVFEWQZ-FQEVSTJZSA-N	444.915	3.497	30	40	IGEB	
C=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)N1CCN(CCOC)CC1)C2	49171881	UVDIBTKJUCOEFZ-GOTSBHOMSA-N	438.616	3.219	30	40	IGEB	biogenic,in-vitro
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1	102878445	VAZIDMYUWUJWBY-CBLITQMPSA-N	436.508	3.144	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)o1	102888393	FHXDCBKFYXBFMI-MRJHHRETSA-N	432.432	3.376	30	40	IGEB	
CCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1cccnc1	105793811	UHZYIGTXHHHRML-XGIGFIBQSA-N	443.485	3.369	30	40	IGEB	
CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1	113564009	YNXYHQGBCJUMKP-QGZVFWFLSA-N	433.493	3.107	30	40	IGEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)[C@@]2(O)[C@H](OC)O1	253370383	QBTPSJBCRQLPLW-KYMOOILJSA-N	438.904	3.119	30	40	IGEB	biogenic,in-vitro
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1	409405162	GUMWNDJWMLZKNK-LATRNWQMSA-N	435.411	3.454	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	3636900	IUQTVIXPVFBHHM-ORAYPTAESA-N	444.509	3.388	30	40	IGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1	8818059	KWVMNLZKGYXDBR-NHFXJNLRSA-N	435.436	3.324	30	40	IGEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	9174035	ANMKDDNGPFDVIO-GROYHEBESA-N	430.800	3.145	30	40	IGEB	
C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1)c1nc2c(s1)CCCC2	13004633	RMLMXGMCGMJUAB-UHFFFAOYSA-N	435.571	3.114	30	40	IGEB	
CC(C)(C)c1cc[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1	13635777	QFLMQIMVEYAESD-UHFFFAOYSA-O	447.536	3.498	30	40	IGEB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(Br)c1)C1=C(N2)c2ccccc2C1=O	18123249	NZLABGLSVFGMOH-AWEZNQCLSA-N	436.265	3.001	30	40	IGEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1O	18198429	LTJCANYACNBBEB-NPMXOYFQSA-N	448.479	3.425	30	40	IGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	25180093	HEZBOSWZGWWDMH-QFIPXVFZSA-N	436.552	3.453	30	40	IGEB	
CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2ccccc2Cl)N1C	31852884	JPGQVJYUUXYLIE-AACDIYKASA-N	449.850	3.043	30	40	IGEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)NCCc2nc(C3CCCCC3)cs2)cc1	78803197	KYIYKYPTISBIHF-UHFFFAOYSA-N	446.598	3.355	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(NC(C)=O)cc2)cc1	100129491	RUNDXUQURDLLHT-OXQOHEQNSA-N	447.491	3.129	30	40	IGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101307208	VJLNBIKUWSFHFC-YSRXLGAZSA-N	436.942	3.264	30	40	IGEB	
C#CCOC(=O)c1cc(I)c(OCc2cccnc2)c(OCC)c1	226321475	SBOOIHICJABFTN-UHFFFAOYSA-N	437.233	3.454	30	40	IGEB	
Cc1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1	408537876	XWACOGFDKPELTK-OAHLLOKOSA-N	447.232	3.201	30	40	IGEB	
COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)cc1OCC(=O)O	6073622	SRZRMNUOTQXZDM-FQEVSTJZSA-N	430.844	3.166	30	40	IGEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OC)cc3OC)cc21	9171292	VRVMKSKYKWPTGR-UHFFFAOYSA-N	446.525	3.442	30	40	IGEB	
C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1N)C(=O)Nc1cccc(C#N)c1	9500666	UZSCVPOPSZNPEX-GFCCVEGCSA-N	428.905	3.215	30	40	IGEB	
CCCCOC(=O)c1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1	16742001	ZDFVMLZMQMYOOE-UHFFFAOYSA-N	428.448	3.136	30	40	IGEB	
C=CCOc1ccccc1/C=c1\sc2nc(/C=C/c3ccc(OC)c(OC)c3)nn2c1=O	16742088	GIEVUVMWABOUSW-VEYSXCRSSA-N	447.516	3.451	30	40	IGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccncc2)cc(OC)c1OC	18198226	QIICJGSABZLDQD-QKKBWIMNSA-N	433.468	3.115	30	40	IGEB	
Cc1cc(C)n2nc(CCCNC(=O)Nc3cnc4c(cnn4C(C)C)c3)c(C#N)c2n1	40146002	VQMSXJHXAKUXRL-UHFFFAOYSA-N	431.504	3.298	30	40	IGEB	
CCOc1nc(/N=C(\O)NS(=O)(=O)Oc2ccc(Cl)cc2)nc(-c2ccccc2)n1	3624798	DSNXLXUSGGDXDK-UHFFFAOYSA-N	449.876	3.050	30	40	IGEB	
C=CCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2cc(OC)c(OC)cc21	9010426	PKGDQUGDKPDYAT-UHFFFAOYSA-N	428.872	3.494	30	40	IGEB	
COc1ccc(/C=C2\Oc3c(CN(C)C)c(O)c(CN(C)C)c(C)c3C2=O)c(OC)c1	11865248	LZHYIPIBXSAJLQ-JMIUGGIZSA-N	426.513	3.457	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(OC)c1OC	12413013	MWLRCCCTLRNUCD-IEGUWTFLSA-N	449.503	3.497	30	40	IGEB	
CC(C)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	12845846	KNEGMCHIQTZDFW-UHFFFAOYSA-N	439.581	3.441	30	40	IGEB	
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	13114618	KRTIPVNOXWPVFC-UHFFFAOYSA-N	446.550	3.153	30	40	IGEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O	19291157	HKECGJDOEXUAQE-QHCPKHFHSA-N	428.536	3.416	30	40	IGEB	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)[C@@H]1c1cccc([N+](=O)[O-])c1	19923911	DZYNDFAGIGOXCH-LJQANCHMSA-N	432.498	3.465	30	40	IGEB	
N#Cc1cccc(COc2cccc(NC(=O)CCc3ccc(S(N)(=O)=O)cc3)c2)c1	32288988	XLVPBJIKNYTKQZ-UHFFFAOYSA-N	435.505	3.356	30	40	IGEB	
C=C(Br)CNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1	58151228	LHLNGEMWSRTTEI-DHZHZOJOSA-N	427.364	3.289	30	40	IGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301208	KKASJXGKJXIKCW-ANUZPMASSA-N	443.594	3.448	30	40	IGEB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1	222593480	UXVSHKGYDNPZJX-UHFFFAOYSA-N	433.917	3.260	30	40	IGEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)O	1531382560	HHEJISQWTMQINO-AFUMVMLFSA-N	429.432	3.418	30	40	IGEB	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CN1C(=O)[C@H]2C=CC=C[C@@H]2C1=O	12371090	JIHHTLHHALRIFF-IKYHASTISA-N	446.532	3.243	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102726649	XVVRBSFGUPPEHF-HOGKFDNTSA-N	438.524	3.466	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1C	226047030	LUSZAUHPHHUNNF-UHFFFAOYSA-N	441.553	3.499	30	40	IGEB	
COc1cccc2c([C@H](C(=O)O)N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c[nH]c12	32070192	DAWXIPJVMNIWLV-HSZRJFAPSA-N	445.523	3.270	30	40	IGEB	
C=CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2C)C(=O)N1S(=O)(=O)c1ccccc1	102921454	SGYZFPFTRSDZOG-VEGAHXMMSA-N	443.550	3.199	30	40	IGEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(F)cc1	10537132	UMKGHENDGOPXKH-UHFFFAOYSA-N	433.461	3.270	30	40	IGEB	
CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12	4964810	ZGBLVRRCIKDNAZ-RPPGKUMJSA-N	432.484	3.236	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-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	222316315	SBRDHGUGPWVQIN-AXBYXSEQSA-N	433.420	3.250	30	40	IGEB	
COCc1nn2c(ncc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccc(Cl)cc1	40397833	SRHQDCDRYBVKRP-MRXNPFEDSA-N	444.900	3.067	30	40	IGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccccc1	96318683	XDWDMEAYSFKOGD-LRWZUSMTSA-N	447.513	3.029	30	40	IGEB	
Cc1cc(N(CCC#N)CCC#N)ccc1/C=C(/NC(=O)/C=C\c1ccccc1)C(N)=O	5732801	WKVVCKSPVDUDAC-OMSLWSBISA-N	427.508	3.285	30	40	IGEB	
CC(=O)OC(C)(C)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	13328103	BQSAGDWOHVQNFB-GOSISDBHSA-N	430.453	3.403	30	40	IGEB	biogenic,in-vitro
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1	13567989	XAAPLXCXSJZFAP-VIZZQPHQSA-N	427.497	3.261	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cc(OC)ccc1OC	12412949	NASZFCZDPGXVOD-WJONJSRFSA-N	439.464	3.090	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1OC	20171100	FJEKNOVAUNEVKK-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C(C)=O)nnc12	3292112	VCHSGIXDHTWHRE-UHFFFAOYSA-N	433.493	3.164	30	40	IGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2	9256862	NTOXFUJKYOKEJN-FQEVSTJZSA-N	443.506	3.051	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	9579556	ZFVGUCVRBQWITA-AWBIDYJKSA-N	438.933	3.323	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1	12690643	WTIQMNXVFKKUKN-UHFFFAOYSA-N	445.544	3.301	30	40	IGEB	
C=CCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015273	RLSMFTAZFOPNCA-VWLOTQADSA-N	440.547	3.402	30	40	IGEB	
COc1ccccc1Nc1nc(NCCN2CCOCC2)c2c(c1C#N)CC(C)(C)OC2	20625330	HXXSFCNQRJFHNP-UHFFFAOYSA-N	437.544	3.301	30	40	IGEB	
COC(=O)c1sccc1S(=O)(=O)/N=C(\O)c1cnn(-c2ccc(Cl)cc2)c1C	40129881	ARUDKVZPMOVNEV-UHFFFAOYSA-N	439.902	3.376	30	40	IGEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309400	YXXNBOCVGNGFAG-SJYAKKJOSA-N	432.542	3.287	30	40	IGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC(C)=O	408758086	GLNBUFBIEUAZIN-VXLYETTFSA-N	441.303	3.004	30	40	IGEB	
C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)c2ccccc21	409191773	MZIZRTXSGSQIKB-LDADJPATSA-N	431.473	3.357	30	40	IGEB	
O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Cl)cc2)CC1)N1CCCCC1	6059938	FVDSBZKYCLKCDM-LFVJCYFKSA-N	447.992	3.066	30	40	IGEB	
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4cccs4)C2)C3)c1	8295043	ZBOHDEBKCHPEHD-FUHWJXTLSA-N	437.546	3.256	30	40	IGEB	biogenic,in-vitro
N#Cc1c(F)cccc1NCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	40122791	VWTDHNZCPMJAIT-HSZRJFAPSA-N	430.483	3.267	30	40	IGEB	
N#CCCN(C(=O)CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)c1ccccc1	41108698	LHBWVZIVJNCNSJ-UHFFFAOYSA-N	448.483	3.263	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)s1	223795340	XLPNCXGVUGQJHE-CYBMUJFWSA-N	426.589	3.226	30	40	IGEB	
C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O	2098838	YIZLYSPLARIDSE-FBHDLOMBSA-N	426.421	3.437	30	40	IGEB	biogenic
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OC)cc3OC)ccc21	9167031	RNQUNNAMQWXGHK-UHFFFAOYSA-N	446.525	3.442	30	40	IGEB	
COc1cc([C@H]2C3=C(C[C@H](c4ccccc4O)CC3=O)Nc3ncnn32)cc(OC)c1OC	9190045	YWFDAIXEBRXIIU-XMHCIUCPSA-N	448.479	3.425	30	40	IGEB	
C=CCn1c(=O)c2c(nc3n(-c4cccc(OC)c4)c(-c4ccccc4)cn23)n(C)c1=O	9713301	MHBSSENGZPDFBS-UHFFFAOYSA-N	427.464	3.000	30	40	IGEB	
N#C/N=C(\Nc1ccccc1Cl)S[C@H]1CC(=O)N(c2ccccc2C(=O)O)C1=O	13574846	WBJVHFKTNPWMCO-HNNXBMFYSA-N	428.857	3.352	30	40	IGEB	
COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@]2(C#N)C(N)=O)cc1	35843143	MIOABYCDAMJFBS-QTDDQOEGSA-N	430.508	3.162	30	40	IGEB	
CCOc1cccc(/C=N/c2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c1O	97931230	HMKFDBJQOHRAMD-HZHRSRAPSA-N	448.541	3.350	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309179	RTTLTPADKIEKHX-SFEJASTKSA-N	444.578	3.238	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	222632019	ZHGVXKGJXSZIAD-UHFFFAOYSA-N	443.569	3.404	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1	13898119	VGQORMLVZOSFTB-PDYUXYPTSA-N	444.538	3.265	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101305713	NAJFRVJBQFTDIR-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)ccc1OCC(N)=O	409220430	ZFWDBFSOQGQOPC-UHFFFAOYSA-N	438.524	3.383	30	40	IGEB	
CCOc1ccccc1-n1nnnc1SCC(=O)N(CCC#N)c1ccc(F)cc1	9634030	XNYOAOOAEGVLAE-UHFFFAOYSA-N	426.477	3.239	30	40	IGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1	20219319	DMJUNCDHMCHQQE-JOCHJYFZSA-N	436.508	3.296	30	40	IGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)c1	20229127	XBGJPMSMHKWGBU-FQEVSTJZSA-N	444.915	3.497	30	40	IGEB	
COc1ccccc1[C@H]1C(C(=O)c2cc(Cl)ccc2O)=C(O)C(=O)N1CCN(C)C	20309168	ZTQLNSKCYQJULF-IBGZPJMESA-N	430.888	3.194	30	40	IGEB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C=C34)[C@@H]2C(=O)N1/N=C/c1ccc(Cl)cc1	32598035	HWFHMXSPJRXTPH-ALCSGMCWSA-N	443.937	3.233	30	40	IGEB	
Cc1c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)[nH]c2c1C(=O)CC(C)(C)C2	35351389	YIRBUOMDBVOANN-UHFFFAOYSA-N	442.541	3.201	30	40	IGEB	
C#CCN(C(=O)NC1CCN(c2ccccc2S(=O)(=O)CC)CC1)C1CCCCC1	60578272	HDWZVCXTGQRQGJ-UHFFFAOYSA-N	431.602	3.427	30	40	IGEB	
COc1cc(/C=C2/Oc3cc(O)ccc3C2=O)cc(Br)c1OCC(=O)N(C)C	96930456	VBAZBXBBCYIECA-FRKPEAEDSA-N	448.269	3.247	30	40	IGEB	
CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2cccc(OC)c2)n(C)c1=O	101462258	MFZIXLNIUMIZIS-UHFFFAOYSA-N	425.533	3.418	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)O)c1	409292231	DDNGSFOMFVCEMX-UHFFFAOYSA-N	430.258	3.067	30	40	IGEB	
CCOc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409407005	SAOQALGBFDDLSJ-GNTOHDJUSA-N	433.302	3.388	30	40	IGEB	
O=C(C[C@@H]1S/C(=N\N=C\c2ccccc2O)NC1=O)Nc1ccccc1C(F)(F)F	8385301	NVPLZHFFVLOYHX-MQEPLNOPSA-N	436.415	3.361	30	40	IGEB	
Cc1c(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2C(C)C)cccc1[N+](=O)[O-]	9222949	ZQJQDVKXMTZAEL-LHLOQNFPSA-N	442.435	3.060	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1	9354183	OAGOEOHMPOPIJV-MOBKVPTQSA-N	436.508	3.140	30	40	IGEB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2cc(Cl)c3c(c2)OCO3)C1=O	9986894	INMDHEPEXIGFKO-IVBLPTGVSA-N	437.786	3.471	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccncc3)ccc2O1	13110728	XVROKXSANWHAFJ-KSFYIVLOSA-N	444.491	3.270	30	40	IGEB	
COc1cccc([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCCN(C)C)c1	13728524	VHVWSMHYMHLDAJ-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
COc1ccc(-c2nc(SCC(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)[nH]c(=O)c2C#N)cc1	105711787	XUUMQOVWJHJGNB-DNUAJFIVSA-N	438.553	3.350	30	40	IGEB	
CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	245380325	WKLPLHUPPYUENY-URYYLNOGSA-N	445.641	3.428	30	40	IGEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCn1nnc2ccccc2c1=O	2662148	LKLMXBHNSJGFPF-UHFFFAOYSA-N	434.525	3.460	30	40	IGEB	
CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)Nc3sccc3C#N)nc2c1	6498417	GMICJYWRBUKYCK-UHFFFAOYSA-N	449.583	3.305	30	40	IGEB	aggregator
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccccc1	9302187	WHFYWTBOHCJYPV-PHJXOXRPSA-N	434.492	3.104	30	40	IGEB	
CCc1ccc(/C=C2\Oc3c(ccc4c3CN([C@H]3CCS(=O)(=O)C3)CO4)C2=O)cc1	12442602	MPUMBAFVNGFULI-QREGZJMFSA-N	425.506	3.204	30	40	IGEB	
Cc1cccc(Cn2c(N/N=C/c3c(F)cccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1	12558795	QDORYSRTERXORI-YSURURNPSA-N	440.866	3.019	30	40	IGEB	
CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)C1	28637171	DLLJYCBQELJKHF-QGZVFWFLSA-N	426.492	3.319	30	40	IGEB	
Cc1ccc(N(CCC#N)C(=O)[C@H](C)N2CCC(NC(=O)Cc3ccc(O)cc3)CC2)cc1	78969266	ONCSSGYWPMUMLC-FQEVSTJZSA-N	448.567	3.159	30	40	IGEB	
C=CCNC(=S)Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1	225924237	FAJQBLQYMZSRDV-UHFFFAOYSA-N	437.617	3.266	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1Cl	260746491	SDVHKGFMBXWGHR-HNNXBMFYSA-N	433.917	3.260	30	40	IGEB	
NC(=O)C(=NNc1ccc(Cl)cc1)C1=NC(=O)/C(=N/Nc2ccc(Cl)cc2)S1	409415736	RKSGKSUEYOSJBC-VLIYBTCBSA-N	435.296	3.344	30	40	IGEB	
CCOC(=O)c1n[nH]cc1CN1CCC(c2csc(Nc3cc(C#N)ccn3)n2)CC1	585294842	KRWSVRQWXCBPFO-UHFFFAOYSA-N	437.529	3.433	30	40	IGEB	
COC1(OC)[C@H](/C=C/c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC	721511	UHQVHKNFNDMQKB-IFTVWREOSA-N	443.521	3.044	30	40	IGEB	
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1	2333843	AKCQKFATSLLIBB-ZMOGYAJESA-N	447.476	3.483	30	40	IGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20264982	BIJXNCYCRTWDSF-QHCPKHFHSA-N	448.519	3.162	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1	33936491	CJLKVARVSZTLMS-MJWYBRSISA-N	427.497	3.261	30	40	IGEB	
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1ccc(C(=O)O)cc1	409073153	VGUKEATZGAEUGL-UHFFFAOYSA-N	440.448	3.430	30	40	IGEB	
COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)ccc1O	1242437	SVKOESDFKLFCSL-CTJICSLTSA-N	432.889	3.005	30	40	IGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1	9076483	GJKVLXQMBFSUON-SZIFGRNDSA-N	448.519	3.092	30	40	IGEB	
O=C(CN1C(=O)/C(=N/N=C/c2cccc([N+](=O)[O-])c2)c2ccccc21)Nc1ccccc1	9086577	LJHLSJYMEWRBAK-IRPJVQSQSA-N	427.420	3.403	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1cc(OC)ccc1OC	9271652	YSBRVJOOXLAAAE-YDJIHCHBSA-N	428.485	3.060	30	40	IGEB	
C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	9288065	SHXDFMDPZYLUIH-LJQANCHMSA-N	439.443	3.354	30	40	IGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC	16734846	HRKSFSCXTNAFFM-FQEVSTJZSA-N	442.537	3.461	30	40	IGEB	
CCCCCCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	100549788	WKLPLHUPPYUENY-LKTXNROYSA-N	445.641	3.428	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(OC)c1	102747266	LGYMJBLDBLRBHX-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)ccc2O1	102771509	NHKCOMLHHONYQB-MVQGBCMBSA-N	433.464	3.312	30	40	IGEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1	252514093	BDXKGNWLCWZTAO-ZHALLVOQSA-N	434.311	3.462	30	40	IGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccc(Br)cc1	9236272	AKFSWZYZKVQPLR-SELCWUDQSA-N	444.329	3.218	30	40	IGEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1ccc(I)cc1	12403903	ROLDOORCWVVBMW-CYVLTUHYSA-N	449.208	3.390	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1	12412961	VDAQUSVMOXSOLC-SAHWJRBASA-N	435.476	3.194	30	40	IGEB	
CC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c1	12907307	DTMFBWCNUCQAII-UHFFFAOYSA-N	428.514	3.148	30	40	IGEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccn(C)n2)C1	19290905	MEQUORGMYYDOIJ-SANMLTNESA-N	443.551	3.249	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(N2CCCCS2(=O)=O)c1	222568141	MACXZCHLXFEMRX-UHFFFAOYSA-N	427.526	3.093	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1	1775968487	OSHPUKPLKXKCOC-UHFFFAOYSA-N	425.432	3.452	30	40	IGEB	
N#Cc1nc2c(S(=O)(=O)c3ccccc3)c(N)n(Cc3ccc(Cl)cc3)c2nc1C#N	1320773	UEHAXFDZLXGLTA-UHFFFAOYSA-N	448.895	3.291	30	40	IGEB	
C=CCNC(=S)N/N=C/c1ccc(OC)c(Cn2nc(C)c(Br)c2C)c1	2224186	ZCDJAUZQIVUQQE-UFFVCSGVSA-N	436.379	3.303	30	40	IGEB	
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cc(C)ccc2C)CC1	8871157	DNJLSGNTFNCKMH-QFIPXVFZSA-N	449.580	3.427	30	40	IGEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1	9971767	YTZXSLQXXOLYKZ-IAGOWNOFSA-N	430.526	3.302	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC	13482418	YOUFKGUSCCVDFA-CYFNAFFESA-N	427.497	3.261	30	40	IGEB	
CN(CC(=O)N[C@@H]1CCSc2ccc(Cl)cc21)S(=O)(=O)c1ccc(C#N)cc1	24969955	QDCNIJMEUWMUSL-QGZVFWFLSA-N	435.958	3.185	30	40	IGEB	
O=C(NC/C(O)=N/c1nnc(C2CCCCC2)s1)N1CCN(c2ccccn2)CC1	49548160	LTHJVHKEAVYLLH-UHFFFAOYSA-N	429.550	3.101	30	40	IGEB	
C/C(=N\c1nn(Cc2c(F)cccc2Cl)cc1Cl)c1c(O)[nH]c(=O)sc1=O	95101226	LISYOWUTYXTRAJ-IFRROFPPSA-N	429.260	3.334	30	40	IGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101300907	AFXGFICXEYNRNO-GFGLJSBJSA-N	436.942	3.020	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1cc2ccccc2o1	102928914	DWQVIMANPAJEEF-YDJIHCHBSA-N	438.505	3.248	30	40	IGEB	
Oc1ccc(/C=N\Nc2nnc(N/N=C/c3ccc(O)cc3O)c3ccccc23)c(O)c1	104079695	KHMFQNBWCPWXQN-QEUMEHMPSA-N	430.424	3.344	30	40	IGEB	
COCCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccccc1	408961495	CMWALJHPNSIEJC-NSMWAFFQSA-N	425.510	3.191	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)cc1	9270614	ZBODQABTDIIJRY-OBVHCKHUSA-N	432.524	3.243	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1	32504039	OENGLXHZWDYMMP-RRQHQGNBSA-N	448.997	3.488	30	40	IGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1)[C@H]1C=C[C@H]2C1	101021177	WRJYOOWISZVTJC-FKFCDRLRSA-N	440.091	3.058	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	101313773	ZFVGUCVRBQWITA-FBILQTODSA-N	438.933	3.323	30	40	IGEB	
CCCn1/c(=N\C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920116	YIWSSJKMGRVEAN-SLMZUGIISA-N	441.491	3.379	30	40	IGEB	
COC(=O)c1cnc2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2COCC[Si](C)(C)C	953034843	JWVPSYATZVXUOK-UHFFFAOYSA-N	432.402	3.434	30	40	IGEB	
CN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(Cl)c2)CC1	2420140	AGTOAOHZBGHJKR-IBGZPJMESA-N	441.944	3.074	30	40	IGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1C	2661162	CKGZLIGUVVACHL-UHFFFAOYSA-N	429.498	3.416	30	40	IGEB	
COc1ccc(NS(=O)(=O)c2ccc(N3CC(=O)C(c4ccccc4)=C3N)cc2)cc1	3169467	HWLGVZQHRVRKSP-UHFFFAOYSA-N	435.505	3.213	30	40	IGEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccc(F)cc1	9090357	IWBYTELBBOSUQZ-JJKYIXSRSA-N	449.445	3.449	30	40	IGEB	
Cc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)c1	9345821	BGXACZBROYBIDH-PXCYAORCSA-N	437.524	3.349	30	40	IGEB	
C/C(=N\OCC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)N(C)C)cc1	9539908	CEIMCPNHPBGQIN-ZMOGYAJESA-N	443.447	3.335	30	40	IGEB	
O=C(/C=C/c1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12818100	VBMMWCMTOPSMPO-RUDMXATFSA-N	436.327	3.366	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)c(OC)c1	16699802	BAXAFNXASWPEQY-HXUWFJFHSA-N	429.444	3.458	30	40	IGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@@H]1COc2ccc(Cl)cc2C1	35338802	FIPVCIPHSDQXKW-AWEZNQCLSA-N	433.917	3.000	30	40	IGEB	
CCOC(=O)c1nn(-c2ccc(F)cc2)cc1[C@@H]1c2sc(=O)[nH]c2SC[C@H]1C#N	96306062	WXYWWVPENJFYDO-QMTHXVAHSA-N	430.486	3.315	30	40	IGEB	
CCOC(=O)COc1c(OCC)cc(/C=N/O)c(Br)c1Br	101573378	DGVUAQKXUGKGCC-OMCISZLKSA-N	425.073	3.360	30	40	IGEB	
C=CCOc1ccc(NC(=O)[C@H](CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1	222525107	ZMUADXSEEGYMBE-IBGZPJMESA-N	433.486	3.343	30	40	IGEB	
N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3)cc2)CC1	222649752	LREINRBVMXZIOM-UHFFFAOYSA-N	439.537	3.480	30	40	IGEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	408776750	RASNVGXWUWGBNP-XSFVSMFZSA-N	430.460	3.411	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccccc1	409348159	RVCNPXVKWVWLMS-CYBMUJFWSA-N	428.543	3.142	30	40	IGEB	
CCOC(=O)C(OCC)(OCC)[C@@H](c1ccccc1)[C@@H](C#N)S(=O)(=O)c1ccccc1	8445500	WABJAUWEWNPYAR-RTWAWAEBSA-N	445.537	3.469	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1OC	9046067	ONNHNDMXRCJAMA-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)cc1	9348743	HBAFDUZZJBFMKM-MBOZVWFJSA-N	445.523	3.176	30	40	IGEB	
N#C[C@@]1(C(N)=O)[C@@H](c2cccnc2)[C@@H](C(=O)c2ccccc2)N2c3ccc(F)cc3C=C[C@@H]21	12375858	VKWRUYWKUGSXHS-KSZLKVKMSA-N	438.462	3.467	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1cccs1	20310189	LQNZGFSFKSGTPK-IBGZPJMESA-N	430.526	3.382	30	40	IGEB	
CC1CCC2(CC1)NC(N1CCN(c3cccc(C(F)(F)F)c3)CC1)=NC(=O)[C@@H]2C#N	20636726	ZVWOLOQFVLGBTL-GFBDMGBSSA-N	433.478	3.402	30	40	IGEB	
O=[N+]([O-])c1ccc(/C=N\Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1	32923237	YPRFRYNIXRYWLR-BKUYFWCQSA-N	449.431	3.478	30	40	IGEB	
COC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)c1	657152	NVZYJYZWQRIHJY-XDJZYPBNSA-N	437.451	3.223	30	40	IGEB	
C=CCn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2sc(C)c(C)c2c1=O	3445769	CHXMJHSFLTUQJY-UHFFFAOYSA-N	442.566	3.379	30	40	IGEB	
C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12930043	PPKLEIOVNSQWJH-GOSISDBHSA-N	425.554	3.096	30	40	IGEB	
CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	13058308	ZLHNYIYYZFGWLD-OAHLLOKOSA-N	435.571	3.472	30	40	IGEB	
N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CSc1nc3ncccn3n1)CCCC2	24570301	AQZLZRCHXXVHMO-UHFFFAOYSA-N	429.509	3.396	30	40	IGEB	
C=CCOc1cccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1	218273922	OMBBXVXRLMKUIL-UHFFFAOYSA-N	439.331	3.419	30	40	IGEB	
COc1ccc(/C=N/Nc2nc3nonc3nc2Nc2cccc(Cl)c2)cc1OC	408735626	UPGDKFMPASUWGU-UFFVCSGVSA-N	425.836	3.873	30	40	IGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Cl	408816788	VHCYOVDBVKMOLC-LFIBNONCSA-N	440.839	3.358	30	40	IGEB	
C=CCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2sc(CC)cc2c1=O	3268761	UTTVBERQZWTRJH-UHFFFAOYSA-N	449.598	3.100	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	8834092	AIUXTDZKEMJHFY-CFDZAGTRSA-N	448.497	3.387	30	40	IGEB	
CC(C)c1nc(N2CCN(CC(=O)N3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	13608171	MADLBVLKXSNJPW-UHFFFAOYSA-N	439.604	3.062	30	40	IGEB	
CCOc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	14622628	OXRWXJWBGLTZJB-UHFFFAOYSA-N	445.541	3.354	30	40	IGEB	
CCOC(=O)C1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CC1	19530389	IYIBXCQTEFHIHD-UHFFFAOYSA-N	428.492	3.082	30	40	IGEB	
N#Cc1c(CCCNC(=O)Cc2coc(-c3ccccc3)n2)nn(-c2ccc(F)cc2)c1N	25163610	BHRINKFAXDHISR-UHFFFAOYSA-N	444.470	3.412	30	40	IGEB	
COc1ccccc1/C=N/Nc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1OC	26442096	GVIZZGISMSSYLE-KOJZRSEWSA-N	434.500	3.281	30	40	IGEB	
CC(C)n1c(N/N=C\c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	59365045	JSGSJXRSVRAUTP-CFRMEGHHSA-N	432.484	3.029	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1C	96295623	CEKBHIWJHRTRDT-NRFANRHFSA-N	432.480	3.264	30	40	IGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cnn1-c1ccccc1	102862789	YBNCMYGUSDMZHE-NHFXJNLRSA-N	436.537	3.226	30	40	IGEB	
COc1ccc([C@@H]2N(C(C)=O)[C@@H](c3ccc(OC)cc3)C(C#N)(C#N)C2(C#N)C#N)cc1	2193689	VFYTUNCJEQZCFO-VXKWHMMOSA-N	425.448	3.415	30	40	IGEB	
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1	2245068	CSDGWWJACUQVHS-QNWFPCQTSA-N	432.459	3.097	30	40	IGEB	
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCCCC3)ccc21	9138175	PRAHPFJTGCUMGC-DEOSSOPVSA-N	445.567	3.223	30	40	IGEB	
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1-c1cccnc1	9478216	LPVXUGKUINBGQN-OAHLLOKOSA-N	434.525	3.382	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	13568005	GVKBWSBLZJJGMG-ZKYUUJBMSA-N	440.540	3.319	30	40	IGEB	
C=CCc1ccc(OC[C@H](O)Cn2cnc3ccc(Br)cc3c2=O)c(OC)c1	22018811	IYOCVTPBPILGSE-MRXNPFEDSA-N	445.313	3.336	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634534	HRSFXQVMWYCGEP-PTTFWAKNSA-N	431.377	3.097	30	40	IGEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191522	BXVNDHLTNKWXFB-UHFFFAOYSA-N	438.509	3.493	30	40	IGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)C42CC2)o1	100935164	MLKNKHINKTYLMY-XBSZILARSA-N	433.420	3.395	30	40	IGEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1	102926700	CPEONOANZPUSCJ-IXBTYZTBSA-N	437.492	3.477	30	40	IGEB	
COC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2C)cc1	408590045	NYOLBFSHCANVEE-DHDJLHHMSA-N	443.503	3.268	30	40	IGEB	
Cc1c(N/N=C2/C(=O)N(c3ccccc3)N=C2C(F)(F)F)c(=O)n(-c2ccccc2)n1C	4292637	NPTYKOSDMVOGRT-YZSQISJMSA-N	442.401	3.217	30	40	IGEB	
CCOC(=O)COc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12	6194876	PGIHYXXOMBJZPD-NRFANRHFSA-N	433.460	3.370	30	40	IGEB	
Cc1ccc(/C=N/NC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)o1	9144441	VHUUCIAKRCEUGA-HMMYKYKNSA-N	441.538	3.291	30	40	IGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(OC(C)C)c1	13720401	LDTUTINKTZTNSZ-NRFANRHFSA-N	440.544	3.344	30	40	IGEB	
N#CCc1ccc(OC[C@@H](O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1	22935212	SFVQUXKJSGQENW-NRFANRHFSA-N	433.474	3.329	30	40	IGEB	
CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)ccc1OCC(=O)O	108975480	JIEXLLWDFVHKJI-FWRCYWPBSA-N	433.511	3.380	30	40	IGEB	
N#CC1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1	226082277	JPKHRTISRMATKO-INIZCTEOSA-N	427.501	3.420	30	40	IGEB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1	910836	ARFGBDSTJQRUPC-AYIBLLACSA-N	437.451	3.362	30	40	IGEB	biogenic
C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)c2ccn(C)c2)CC1	12937228	ZOCNIPNHVBMJIT-UHFFFAOYSA-N	442.006	3.356	30	40	IGEB	
CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1	30880845	PRYYZQNEFVCJAK-HJOGWXRNSA-N	436.600	3.307	30	40	IGEB	biogenic,in-vitro
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)c1	32503742	KCBRRIXWYJZPRB-YMYHBSLRSA-N	448.997	3.488	30	40	IGEB	
Cc1c(C)c2c(c(C)c1O[C@H]1CCCCO1)CC[C@](C)(C(=O)ON1C(=O)CCC1=O)O2	100006045	WDEFWOPTRFWZLM-WMZHIEFXSA-N	431.485	3.208	30	40	IGEB	in-vitro
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306141	ACQXCZXEOMESSX-JFOZHCFESA-N	438.933	3.323	30	40	IGEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	408726337	BGDNKHRFQCCTOU-GFXPAPFISA-N	448.391	3.436	30	40	IGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OC)c(Br)c2)C1=O	409080764	MQPZNDLGXPJGOH-LCYFTJDESA-N	440.315	3.415	30	40	IGEB	
CCN1C(=O)/C(=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c2ccccc21	409217731	ATDWZFDSHZEYPN-ZXVVBBHZSA-N	434.548	3.035	30	40	IGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)cc1	409324488	UKKAPXYCDNICJB-UHFFFAOYSA-N	444.285	3.457	30	40	IGEB	
CCOC(=O)c1n[nH]cc1CN1CCC(c2cc(Nc3ccc(C#N)nc3)nc(C)n2)CC1	585295234	RCEXWUMQNNDEIN-UHFFFAOYSA-N	446.515	3.075	30	40	IGEB	
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(C)cc2)OCO3)C1	9334283	RXSQHEKHLDMIDP-MDZDMXLPSA-N	438.500	3.304	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2Cl)cc1	9464862	YNHPHWGWKMPROY-FQEVSTJZSA-N	445.899	3.326	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	13557449	JMYHRIMEWGDJQL-HYLQGWQCSA-N	440.999	3.241	30	40	IGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)cc1	16734503	UZURCGBIEIEPTD-JOCHJYFZSA-N	436.508	3.400	30	40	IGEB	
C=CCSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1	17284889	QGPFKGKPIUQKOY-UHFFFAOYSA-N	449.573	3.049	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c(O)c1	20309757	JBUPLMLKROEQCH-FQEVSTJZSA-N	428.460	3.070	30	40	IGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1	33834394	MZRGAHUCAGXMQE-ORPRQENYSA-N	445.487	3.018	30	40	IGEB	
C=CCN(c1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)S(C)(=O)=O	408629938	KTCQVSNQHSBLNM-JXMROGBWSA-N	439.581	3.110	30	40	IGEB	
CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21	1889213	GFCQFJLHGBPPBP-ZCXUNETKSA-N	441.827	3.302	30	40	IGEB	
CCOC(=O)COn1c(N/N=C/c2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O	9460975	HCEKMONOIHDAND-LSHDLFTRSA-N	435.267	3.141	30	40	IGEB	
COC(=O)c1ccc(COc2ccc([C@H]3NC(=O)NC4=C3C(=O)CCC4)cc2OC)cc1	9631300	VEXBXUAGHUKQTE-JOCHJYFZSA-N	436.464	3.422	30	40	IGEB	
Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/c2cccs2)c(=O)n1-c1ccccc1	16779048	GRVXDSFWKAGPBE-FIXAYNGVSA-N	443.553	3.411	30	40	IGEB	
OC([C@@H]1C=C[C@]2(COC(C(F)(F)F)(C(F)(F)F)O2)O1)(C(F)(F)F)C(F)(F)F	98002623	BSJYDNSPMMFQLY-WHFBIAKZSA-N	430.141	3.361	30	40	IGEB	
CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973762	FTHPWHWVRHLTDI-BBNBJWFKSA-N	436.486	3.221	30	40	IGEB	
COc1cccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	102673304	MONGMCCYJHQDFN-LPDJZZSPSA-N	444.578	3.320	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)s1	225660253	CYZWRYNVNJMBIH-UHFFFAOYSA-N	426.589	3.146	30	40	IGEB	
COC(=O)COc1c(Cl)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br	409098139	INKACSLKNCTAIF-FBCYGCLPSA-N	443.641	3.404	30	40	IGEB	
C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1cccc(C#N)c1	8726534	AFCCWUXRWPJUKS-CQSZACIVSA-N	443.415	3.131	30	40	IGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9007793	ZSUNUCCVMQFHFT-AYWGPLOBSA-N	448.519	3.005	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1	9443177	BBZRCNNKXIGDSF-CPNJWEJPSA-N	435.462	3.370	30	40	IGEB	
COCCOc1ccc(C(F)(F)F)cc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	12770084	IDQFLKSGRFCOBO-UHFFFAOYSA-N	437.418	3.479	30	40	IGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(O)c1	20189550	SWBBEDJJLUGOCK-NFPSEPLVSA-N	448.519	3.092	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C	101313057	ALDJFRQPXJVOAL-GOQWEPIVSA-N	444.578	3.156	30	40	IGEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102891266	MPVIPBYOSXDSBQ-MRJHHRETSA-N	433.416	3.378	30	40	IGEB	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12	105492279	UHFSGFDEMVYYRX-BUZLNKNLSA-N	443.547	3.171	30	40	IGEB	biogenic,in-vitro
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCC(=O)O	408794364	IWEBENCSTZACKH-OAQYLSRUSA-N	449.459	3.290	30	40	IGEB	
CCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c1O	12601111	CTILCNNFHRPRCG-DEDYPNTBSA-N	436.490	3.176	30	40	IGEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c1C	17149081	SKCMKOYKPUOTFZ-UHFFFAOYSA-N	430.526	3.043	30	40	IGEB	
COc1ccc(-c2nc(SCC(=O)NCCc3ccccc3C)[nH]c(=O)c2C#N)cc1	31610226	XPYYRPOTBYYERE-UHFFFAOYSA-N	434.521	3.077	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21	96129282	CGXGAKBPJMRNNP-CYVLTUHYSA-N	446.362	3.093	30	40	IGEB	
CCOC(=O)c1nn(-c2ccc(F)cc2)cc1[C@H]1c2sc(=O)[nH]c2SC[C@H]1C#N	96306063	WXYWWVPENJFYDO-YGRLFVJLSA-N	430.486	3.315	30	40	IGEB	
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1	224969863	RYOCMJGJBJMXFT-UHFFFAOYSA-N	425.890	3.282	30	40	IGEB	
N#CCc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1	225577857	VYHIZWRPCQDSAE-UHFFFAOYSA-N	433.902	3.311	30	40	IGEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(N(CC)CC)cc1	226939020	RQBVKAZBECYOFU-XAISMOLKSA-N	443.540	3.031	30	40	IGEB	
O=S(=O)(N/N=C\c1ccc(I)o1)c1ccc2ccccc2c1	408994044	FITFKUBQOVPMJY-YVLHZVERSA-N	426.235	3.350	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)c(OC)c1	6498568	DAMPZXMEIMPCOM-FQEVSTJZSA-N	427.453	3.024	30	40	IGEB	biogenic
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1	8442706	ZDZDEDANJXPBNS-UHFFFAOYSA-N	443.594	3.495	30	40	IGEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc([N+](=O)[O-])c1O	18195747	XSBNEOCAFZWVOC-SFHVURJKSA-N	448.435	3.353	30	40	IGEB	
CC1CCN(c2nnc(SCC(=O)N(CCC#N)Cc3ccco3)n2C2CC2)CC1	29069506	CLRZOBKWFSLSFJ-UHFFFAOYSA-N	428.562	3.477	30	40	IGEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(N3CCOCC3)o2)c([N+](=O)[O-])c1	59248784	VAUQTKDFZFVCEX-RQZCQDPDSA-N	440.210	3.141	30	40	IGEB	
C=CCNS(=O)(=O)Cc1ccc(NC(=O)C(=O)N[C@H](CC)c2ccc(Cl)cc2)cc1	78824577	CDSZRZFWFAPGLT-LJQANCHMSA-N	449.960	3.151	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	102711957	YIVKTDFKESXFNS-XWGOGYMWSA-N	438.933	3.323	30	40	IGEB	
C=CCOc1cccc(NC(=O)C2=C(C)c3cc(OC)c(OC)cc3N(C)S2(=O)=O)c1	219190392	OYFBYMWFYYTVBU-UHFFFAOYSA-N	444.509	3.418	30	40	IGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCC2CCCCC2)S1(=O)=O	224588252	VQWCYOXTSVGWDQ-UHFFFAOYSA-N	434.558	3.467	30	40	IGEB	
C=CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c2ccccc21	409234809	MQBOOKDXOMWAMK-CPNJWEJPSA-N	430.464	3.367	30	40	IGEB	
COc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1OC	4348910	ZQVHIILDXCFAQY-XQNSMLJCSA-N	425.537	3.315	30	40	IGEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1	19999083	NLNXIPAQRPRLFK-HXUWFJFHSA-N	426.538	3.275	30	40	IGEB	
C#CCOc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)ccc1OC	40267480	ISIUVXGTYHZFCS-INIZCTEOSA-N	443.467	3.071	30	40	IGEB	
COC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)cc1	408586115	BJKSOBRHJLPQED-CVWKSKFMSA-N	431.492	3.412	30	40	IGEB	
CCc1cc(N2CCN([C@H](C(N)=O)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	12547444	NOHQLRVPWRDERS-DEOSSOPVSA-N	438.535	3.270	30	40	IGEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2	16779286	ILMIANQAYKFVTJ-OAQYLSRUSA-N	429.432	3.026	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100975420	MXEAISILEQONES-XGIGFIBQSA-N	431.539	3.032	30	40	IGEB	
C[C@@]12CC[C@H]3c4ccc(OS(C)(=O)=O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OS(C)(=O)=O	104325106	UCSAVZDSDBVTDJ-VYJAJWGXSA-N	428.572	3.226	30	40	IGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br	408809563	OHMNTXOQYWXGOU-XNTDXEJSSA-N	443.253	3.386	30	40	IGEB	
C=CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1	8915427	YFERFOGTJPLYJI-RKVPGOIHSA-N	426.416	3.417	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1	9243223	YRWXATBJALZJBK-NRFANRHFSA-N	441.480	3.327	30	40	IGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)s1	9274050	MFFBUNHCPRWXBF-KRWDZBQOSA-N	444.513	3.198	30	40	IGEB	
C=CCN1C[C@@H](C(=O)N2CCCC[C@H]2c2cc3nc(CC)cc(C(F)(F)F)n3n2)CC1=O	12230197	PZVMPQPYPPHZHR-YOEHRIQHSA-N	449.477	3.399	30	40	IGEB	
CN(c1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1)S(=O)(=O)c1cccs1	12552562	AENODPZAIIXPCZ-UHFFFAOYSA-N	427.507	3.462	30	40	IGEB	
Cc1oc(-c2ccccc2)nc1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12762139	SFFGYIAHQOFHIM-UHFFFAOYSA-N	438.509	3.302	30	40	IGEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(OC)c(OC)c2)cc1	13086624	BRYRHMUJIQKAHY-HXUWFJFHSA-N	425.437	3.370	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1F	13685278	OWUOLPGOUGVRGT-LJQANCHMSA-N	425.416	3.292	30	40	IGEB	
Cc1cc(C2=NN(C)/C(=N/Cc3ccccc3)SC2)c(C)n1[C@H]1CCS(=O)(=O)C1	15406301	IDBSDPMBMRNFTC-ZREAOVPFSA-N	430.599	3.403	30	40	IGEB	
CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)cc3)C2=O)c1	17145779	TUNHBLKFHRMTRU-QGOAFFKASA-N	435.436	3.053	30	40	IGEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1	57531413	DMEBZLFXJNWFGN-HXUWFJFHSA-N	445.475	3.203	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300514	AUAWAQRRTXSCDD-XWGOGYMWSA-N	438.933	3.323	30	40	IGEB	
CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc1OC	136572977	UHZWHNFUINKGNZ-SVEGRRODSA-N	447.538	3.469	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@H]1C(=O)NC(=O)N(c2ccccc2OC)C1=O	408528560	BNAIFBXLJCWASG-LBPRGKRZSA-N	446.257	3.068	30	40	IGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nc(C)cs1	409341457	AZSQSFPSTQZFQG-UHFFFAOYSA-N	442.570	3.198	30	40	IGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC#N	409361573	TWUZOVQETBPIEG-UHFFFAOYSA-N	443.257	3.048	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccccc1	8438781	JUXIXZFVMXWAEE-HXUWFJFHSA-N	426.900	3.251	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1F	13689548	LRLNVEUBCDMUAT-FQEVSTJZSA-N	436.443	3.094	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(O)c(OC)c2)cc1	19153197	BXZPWPOCKFPHRO-UTKZUKDTSA-N	439.464	3.167	30	40	IGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccnc1	19857953	VXHDNWGFOLWMBG-ZOCIIQOWSA-N	438.505	3.077	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC	20029097	YTSGDNAVUVXJEX-VIZZQPHQSA-N	427.497	3.261	30	40	IGEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	32639329	GNNFBPCUWWZOOO-LWPKIGSASA-N	437.768	3.114	30	40	IGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1	33834276	VIYHJHRYFQEKBG-RWEYRTKBSA-N	427.497	3.347	30	40	IGEB	
Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)cc1C	57491268	PCMBSCICCSFVDU-UHFFFAOYSA-N	430.489	3.341	30	40	IGEB	
COC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2C)c1	408587814	HJUWECQCFAPMOL-FFBMYSOHSA-N	443.503	3.268	30	40	IGEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408730157	OCPUHOWKXOJJLG-XOYGFPHKSA-N	431.561	3.199	30	40	IGEB	
CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	9489344	RKTUGAJFYGOPRU-IBGZPJMESA-N	436.556	3.131	30	40	IGEB	
Cc1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)N1CCCCCC1	9507239	ACKPCKTXGUYDAF-UHFFFAOYSA-N	427.526	3.449	30	40	IGEB	
C=CCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1C	15485034	CGBFAKKVZAQLHM-UHFFFAOYSA-N	435.977	3.134	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1cccs1	20080248	DSCVYAGEKMMCIZ-IBGZPJMESA-N	430.501	3.188	30	40	IGEB	
CC1CCN(c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2C[C@H]2CCCO2)CC1	24746583	LRCKNNDSYDLSAM-LJQANCHMSA-N	440.573	3.296	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	101309558	ZFVGKOYUKPDIAA-PKBLUPHSSA-N	436.505	3.199	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C	101310767	FLPUMEQEFLDUNF-MVYQIASVSA-N	444.578	3.156	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccn2)cc1F	102735808	YKQMAXICVYCQET-IBOXJLQUSA-N	426.429	3.016	30	40	IGEB	
COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC#N	409288245	FFSXXGUCUOCXAJ-UHFFFAOYSA-N	427.258	3.261	30	40	IGEB	
CCOCCCNC(=O)c1csc(Nc2cccc([C@@H]3CCCN(CC#N)C3)n2)n1	585293680	JRTQDCJHVNOGIB-MRXNPFEDSA-N	428.562	3.141	30	40	IGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)c1	8905508	KCUAIRMORGPZOA-WOOAAIBNSA-N	430.526	3.139	30	40	IGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1c(Cl)nc2ccccn12	9120616	VFJGULBBJCTCLB-UDWIEESQSA-N	448.892	3.126	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	9488338	CTKMAAWMUCIHRG-RKRZTECPSA-N	438.933	3.323	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O	13686583	QYKFJIBXKOWSCP-OAQYLSRUSA-N	443.569	3.403	30	40	IGEB	
COc1cc(/C=C2\Oc3c(CN4CCOCC4)c(O)cc(C)c3C2=O)cc(OC)c1OC	20573355	MSWZCGTWQHBQTD-ZDLGFXPLSA-N	441.480	3.175	30	40	IGEB	
COc1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1OCc1ccncc1	32832297	LUZSHSMETJEUQF-UHFFFAOYSA-N	432.480	3.417	30	40	IGEB	
N#Cc1cccnc1N1CCC(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	70922581	SPVLLTWDLGVFPN-UHFFFAOYSA-N	440.447	3.047	30	40	IGEB	
Cc1ccc(N2CCN(CC(C)C)C3(CCN(C(=O)c4cccc(C#N)c4)CC3)C2=O)cn1	96230374	CATDPPBNRGAOAU-UHFFFAOYSA-N	445.567	3.241	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cc(C)ccc2OC)cc1	100129456	XSSVIMXSBSPSIY-AEFFLSMTSA-N	434.492	3.488	30	40	IGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	101310879	DWWXGYLQGHMSGU-JROKQLJMSA-N	436.942	3.020	30	40	IGEB	
Cc1ccccc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101312057	JOSPXBCETIMAHW-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OC	409088339	WXQKOCMSLIFQPI-LGMDPLHJSA-N	429.494	3.055	30	40	IGEB	
CCOC(=O)COc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1	6194874	DNUUDIFJKUBJDE-OAQYLSRUSA-N	433.460	3.370	30	40	IGEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(SC)cc1)C1=C(N2)c2ccccc2C1=O	6905660	BRXWDZHOUOSVCD-KRWDZBQOSA-N	447.516	3.070	30	40	IGEB	
COc1ccc2ccccc2c1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	8872385	KPTSOTIJGIVIQP-KOEQRZSOSA-N	447.543	3.306	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1cccs1	13506146	KJZPKPBMJZMFOV-IBGZPJMESA-N	431.583	3.354	30	40	IGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c(C)n1	13688912	GMCGGDWOPOFUAA-FQEVSTJZSA-N	435.459	3.098	30	40	IGEB	
CCOC(=O)c1c(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)sc2c1CCC2	18240422	PJRVBJPIEAXFIT-UHFFFAOYSA-N	427.511	3.312	30	40	IGEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2cnccn2)C1	19015848	TURANJGILZJHPC-AREMUKBSSA-N	441.535	3.306	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	33412862	ICCKMRSNHSVWQU-YJBOKZPZSA-N	445.564	3.320	30	40	IGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1	33834322	NUEUSWJQNPLUQC-LZHZSBQWSA-N	445.512	3.171	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccs1	104215314	SXWQZMLWKWISBQ-SELCWUDQSA-N	432.929	3.155	30	40	IGEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCC#N	106756033	HKBMYYWLJJKHAL-AQTBWJFISA-N	429.498	3.036	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1C	226060447	FYQQIFPFNPFORE-UHFFFAOYSA-N	427.526	3.208	30	40	IGEB	
Cc1ccc(NC(=O)COc2cccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1	409404012	JPEHJRRUZFTXSW-HTUUBCJYSA-N	429.476	3.154	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	6198502	ZJTSYPKZIITEDS-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	9447918	PAJRKAGTNUDLCR-HJBZLIQNSA-N	438.933	3.323	30	40	IGEB	
CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(CC#N)cc1	15029219	ZDLOMEYXYKYZND-GOSISDBHSA-N	437.974	3.445	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C	15609230	NXFWFQHEGCKZRN-UHFFFAOYSA-N	441.553	3.338	30	40	IGEB	
O=C(CCS(=O)(=O)c1ccccc1)NCC#CCOc1cccc(C(F)(F)F)c1	90610476	PTNNAEKHFDYPPQ-UHFFFAOYSA-N	425.428	3.068	30	40	IGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101307204	VJLNBIKUWSFHFC-JUQVVLDHSA-N	436.942	3.264	30	40	IGEB	
CC(C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)cc1	102787048	LUZPMWXSTZUEOR-LSDHQDQOSA-N	435.571	3.424	30	40	IGEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	104405137	UNFIFZOILNCBFV-UDODIVKSSA-N	447.447	3.323	30	40	IGEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N(CC)CC)cc1)S(C)(=O)=O	408610451	QWAYVZNKZOVUQN-UHFFFAOYSA-N	429.542	3.373	30	40	IGEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(O)nc(=O)n2C)n1C[C@@H](O)c1ccccc1	585152480	NJDWOJNNQXSLMX-PRCCBDEESA-N	444.495	3.070	30	40	IGEB	
COc1ccccc1C(=O)NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21	1410053	ICLLBAJZQPPBHW-UHFFFAOYSA-N	448.500	3.311	30	40	IGEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1	3360307	OGTIBKUHFBDNRN-UHFFFAOYSA-N	425.400	3.154	30	40	IGEB	
C#CCNC(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1-c1ccc(OC)cc1	10439268	SMRXACDQGKETKJ-UHFFFAOYSA-N	427.551	3.168	30	40	IGEB	
C=CCSc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1	23479019	JGBPTVYPPZRGFV-UHFFFAOYSA-N	442.560	3.299	30	40	IGEB	
CN1/C(=C\C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)C(C)(C)c2ccccc21	32666375	ZTUPMSSGSBYUPI-TYYSXUNWSA-N	431.492	3.097	30	40	IGEB	
Cc1cc(S(=O)(=O)N2CCC(C(=O)N=C3C=CC(=C(O)O)C=C3)CC2)ccc1Cl	409415977	WGTWCBPVCRNBLS-UHFFFAOYSA-N	436.917	3.470	30	40	IGEB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	910838	ARFGBDSTJQRUPC-ZCOIRKDISA-N	437.451	3.362	30	40	IGEB	biogenic
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1OC	8926775	AJEOYZTWEYAZKD-HXUWFJFHSA-N	443.427	3.286	30	40	IGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9580702	QJKKXIYJWLFFBQ-DBWZVEGISA-N	434.583	3.461	30	40	IGEB	
Cc1cc(C(=O)NC2(C#Cc3ccc(NC(=O)C4CC4)nc3)CCCCC2)c(=O)[nH]c1C	12222953	HAEKQCPNQGPHRM-UHFFFAOYSA-N	432.524	3.220	30	40	IGEB	
C=CCn1c(=O)/c(=C/c2c(OC)ccc3ccccc23)s/c1=C(/C#N)C(=O)C(C)(C)C	15587646	DMBBSPNVXSSZAQ-ZJTSRVKDSA-N	432.545	3.376	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC	17180010	KLYJHPDVAWMKQE-NRFANRHFSA-N	441.480	3.246	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccco1	20083763	FXOXYMJIPYFYPK-LJQANCHMSA-N	430.888	3.234	30	40	IGEB	
COc1ccc(-c2nc(SCC(=O)N[C@H](C)c3cccs3)[nH]c(=O)c2C#N)cc1	32882987	OSOHMJGRWXIMIR-GFCCVEGCSA-N	426.523	3.348	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H](c3nnc[nH]3)C2)n(Cc2ccc(F)cc2)c1C	72313888	JXMTXYJXPGJEGB-GOSISDBHSA-N	435.507	3.100	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1	102876955	GTGCQEXDYHVYNT-XZIUATRESA-N	436.508	3.362	30	40	IGEB	
O=C(ON1C(=O)CCC1=O)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	2539230	JZBHVBQPWXZALQ-HXUWFJFHSA-N	434.448	3.007	30	40	IGEB	
CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c(O)c1	2737873	PIEYTODTLMJKHD-XDHOZWIPSA-N	426.336	3.313	30	40	IGEB	
O=C1N/C(=N\N=C2/S[C@@H](CC(=O)c3ccccc3)C(=O)N2Cc2ccco2)CS1	12580093	DYIIUZNCITVYSY-YUCJCZDXSA-N	428.495	3.123	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	13556063	TYLCTUUIYHZJGF-BZHIBMDNSA-N	434.970	3.180	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@@]12C(=O)N(CCC(C)C)c1ccccc12	14608310	HKANUNAWJJONJQ-SGANQWHYSA-N	438.524	3.334	30	40	IGEB	
C=CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1	57291769	QUASHAKGOGWSQH-UHFFFAOYSA-N	446.536	3.483	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1	104201567	DOEUEUPXKOHBDW-YDJIHCHBSA-N	426.538	3.201	30	40	IGEB	
CCc1ccc(NC(=O)COc2ccc(/C=N/N3C(=O)CSC3=S)cc2OC)cc1	409344768	HBXHOAVJSLLBNT-SSDVNMTOSA-N	443.550	3.469	30	40	IGEB	
CCOC(=O)C1=C(C)/C(=N\Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)N=C1C	1465818	BLBWDPMPQURGLR-CJLVFECKSA-N	435.502	3.489	30	40	IGEB	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF	4097438	MGNNYOODZCAHBA-GQKYHHCASA-N	444.515	3.469	30	40	IGEB	world
C/C(=N\OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccccc2o1	8986562	HMZDHAYLQPJYGF-PXLXIMEGSA-N	428.466	3.035	30	40	IGEB	
Cc1[nH]c(=O)nc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)c1C#N	9155635	NQEWLAWHFDUGLP-CQSZACIVSA-N	425.495	3.075	30	40	IGEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@H](CO)CCSC)c(C)c2cc1Cl	12895469	JURDUJOCWVUXFE-AWEZNQCLSA-N	439.961	3.482	30	40	IGEB	biogenic
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	102669585	WLOFSCXKPNRHFK-DGACYOFESA-N	442.606	3.349	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)s1	222859285	XPOBWQZKXJWSPQ-UHFFFAOYSA-N	432.980	3.183	30	40	IGEB	
O=[N+]([O-])c1ccc(N/N=C/c2cccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)nc1	408892737	CCPSJYJDOAUFCU-RGVLZGJSSA-N	443.397	3.112	30	40	IGEB	
O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1	408964008	FDGHDFRHJZHJOY-PDGQHHTCSA-N	428.445	3.462	30	40	IGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	2972456	VSPGWATWMZHGEA-ATVHPVEESA-N	441.306	3.292	30	40	IGEB	
CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)n1	6089382	DYMCKEXAMHXFJF-UHFFFAOYSA-N	442.522	3.408	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)c(OC)c1	6283187	AKSYAXHOPLHVNR-CWTRNNRKSA-N	431.872	3.316	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1	12413007	DFYBWVUGWKTAML-BXTJHSDWSA-N	440.477	3.450	30	40	IGEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc21	15925398	QCKJHFDOKUVXDK-VAWYXSNFSA-N	448.548	3.101	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1	16741545	WCFVUXQCQCRVMD-QFIPXVFZSA-N	436.508	3.378	30	40	IGEB	
CCCn1c(COc2ccc(C#N)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21	18260257	OUYLNPGDEQFRIB-UHFFFAOYSA-N	428.514	3.156	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccco1	20291002	ZQQKLZBMSAVRLZ-OAQYLSRUSA-N	440.496	3.361	30	40	IGEB	
COc1cccc(Cn2c(SC/C(O)=N/c3ncn[nH]3)nc3ccsc3c2=O)c1	33175264	ZDWAGSDBIVZZHC-UHFFFAOYSA-N	428.499	3.013	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	33834201	SPZWUCJBIAZJLF-JLBUNGTFSA-N	442.468	3.079	30	40	IGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)o1	95190721	JWEDXTFCUFSIMF-NRFANRHFSA-N	449.463	3.224	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1	104201563	DOEUEUPXKOHBDW-NHFXJNLRSA-N	426.538	3.201	30	40	IGEB	
Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/NC(=S)Nc3ccccc3)o2)cc1	217039929	GPMWEVSBSOUQLW-FYJGNVAPSA-N	428.539	3.387	30	40	IGEB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(CC#N)cc1	226053763	LJXWCSSYTURRSM-UHFFFAOYSA-N	427.526	3.253	30	40	IGEB	
Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)Nc1cccc(C#Cc2ccccc2)c1	613369207	GATQHVXUQRQKMY-UHFFFAOYSA-N	437.503	3.416	30	40	IGEB	
CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N(C)CCc1ccc(OC)c(OC)c1	3293406	VJIGCQJSXYPIRZ-QGZVFWFLSA-N	434.496	3.496	30	40	IGEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cc2ccccc2o1	9097008	CHLURQQHPZPWLS-KGENOOAVSA-N	444.469	3.198	30	40	IGEB	
C=CCN1C(=O)/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)NC1=S	9260132	CNROWBZKNBNYLT-NDENLUEZSA-N	426.501	3.374	30	40	IGEB	
O=C1COc2ccc(C(=O)COC(=O)CON=C3c4ccccc4-c4ccccc43)cc2N1	9284416	CJJROYBIHXMFKM-UHFFFAOYSA-N	442.427	3.193	30	40	IGEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	9425245	JUOPEUGSOPBTQI-QFIPXVFZSA-N	444.443	3.337	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O	10334433	JZNNISKDKDYUBP-KRWDZBQOSA-N	429.542	3.012	30	40	IGEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21	17083400	MENDEFZKJXBBIA-LJQANCHMSA-N	431.242	3.351	30	40	IGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1nccs1	101224815	VDKWIIGZMCYUDY-DCBSDEPNSA-N	444.538	3.466	30	40	IGEB	
O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(S(=O)(=O)Nc3nccs3)cc1)OCO2	101670164	WXNHJNAIWVEGBH-DJKKODMXSA-N	432.439	3.331	30	40	IGEB	
COC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1C	408589545	LTEAENJJDHARKV-WXAOVAFWSA-N	431.492	3.412	30	40	IGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OC(C)=O	409351785	ZDRWRGNVVLTIOJ-UHFFFAOYSA-N	446.257	3.071	30	40	IGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	794967	VSCGSRKWCCKZPT-OXQOHEQNSA-N	427.428	3.297	30	40	IGEB	
Cc1ccccc1/C=N/n1c(N)c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc21	2255224	WBERFJSBEARFTL-JAGRMCENSA-N	428.496	3.266	30	40	IGEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	8973868	UGDAJKIKSDAHII-ZSBAHVMLSA-N	434.583	3.461	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2ccc(OC)c(OC)c2)cc1	9660437	YXNGFCLZJLXRTD-IVZQSRNASA-N	433.468	3.115	30	40	IGEB	
Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)c(C)s1	24070769	YXLRLFRRMTYUCY-UHFFFAOYSA-N	441.600	3.417	30	40	IGEB	
CCC(C)(C)NC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C	71889575	DXHNQYYUCWTFCP-UHFFFAOYSA-N	429.528	3.324	30	40	IGEB	
COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225638388	SMYUXNPSRKLCKT-QTEQDKRBSA-N	445.537	3.406	30	40	IGEB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(OC)c3)C2=O)cc1	408985305	WKVFSEOQACKFKJ-YBEGLDIGSA-N	439.855	3.480	30	40	IGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1	14943802	VDAQUSVMOXSOLC-QZMQVMSPSA-N	435.476	3.194	30	40	IGEB	
C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nc2ccccc2c1=O	32940100	UTKPRIALTOOJFD-UHFFFAOYSA-N	445.522	3.092	30	40	IGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	101310715	FUTRSGDLKAKFEC-FZVFMAQTSA-N	432.542	3.287	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1	104199686	ZAHMZBSJHOKBLX-MRJHHRETSA-N	441.480	3.176	30	40	IGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3C(C)C)C2=O	524730952	DKHIUXSBESTWME-AUWXTCHYSA-N	433.888	3.326	30	40	IGEB	biogenic
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(O)c1	4767397	DXBGEEHCVDWSJQ-DYHNYNMBSA-N	439.508	3.491	30	40	IGEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(OC)cc4)c(-c4ccccc4)cn23)n(C)c1=O	9713317	YVIPSHLVSFLPBL-UHFFFAOYSA-N	441.491	3.390	30	40	IGEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(CCc3ccc(OC)cc3)c2C)c1	25963416	RBZINWIDDNMQEI-UHFFFAOYSA-N	447.491	3.059	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1OC	102860716	OOVKWCYJZZWDPM-GROYHEBESA-N	441.440	3.321	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1	9046268	QYIMESINAYMPMF-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O	12592091	MIMXJRLFHIIVGG-UHFFFAOYSA-N	436.537	3.150	30	40	IGEB	
CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccccc2)S1	13403455	LABOGSCPWKSSCH-COPMAWBXSA-N	427.526	3.014	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1	19927865	DRCSYXVNQMIMIC-NRFANRHFSA-N	442.462	3.265	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	19927969	NZNHBZWRPQRDJM-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
COc1ccc([C@H](C#N)N2CCN([C@@H](C#N)c3ccc(OC)c(OC)c3)CC2)cc1OC	19973731	RWASTFIQFCMNMU-PMACEKPBSA-N	436.512	3.168	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1	102873166	DGCXCOCYWZWAAS-HOGKFDNTSA-N	438.524	3.466	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1	102876401	SKYXJPJJCNECOO-NHFXJNLRSA-N	426.900	3.094	30	40	IGEB	
COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OCC#N	2620801	GLUWOOCRYTVZAS-VZUCSPMQSA-N	441.509	3.034	30	40	IGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(Cl)cc2)cc1	11914288	XXJXEZYAVZKITL-HKUYNNGSSA-N	445.924	3.414	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(OC)cc3)NC2=O)cc1	13027475	SCDNONCTKXFKCV-QGZVFWFLSA-N	427.482	3.120	30	40	IGEB	
CN(C)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	15894516	LXPASGDRIXDLRW-DQBSXFRDSA-N	435.615	3.324	30	40	IGEB	
N#Cc1c(O)nc(SCC(=O)Nc2nnc(C(F)(F)F)s2)nc1-c1ccccc1	18240390	CQEQGGXCAPZJAB-UHFFFAOYSA-N	438.416	3.322	30	40	IGEB	
C=CCN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(OC)cc1	23074315	FSXZEWOAAFSJJI-UHFFFAOYSA-N	444.431	3.409	30	40	IGEB	
C=CCN(Cc1cccs1)C(=O)[C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1	24451356	ASLUXQRFPSHPQM-OAHLLOKOSA-N	430.526	3.342	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@H]1C(=O)NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C1=O	408531887	HKMXOFVHIKNKNA-UHXUCMFUSA-N	434.290	3.043	30	40	IGEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@H]2[C@@H]2CSC(=S)S2)cc1	4933619	FHQUSZBTJPLBKL-AHDPXTMNSA-N	448.609	3.079	30	40	IGEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@@H]1c1ccc(CC)cc1	6843923	MXAZKUBKVDJMIW-GOSISDBHSA-N	428.514	3.124	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccc(Cl)cc1	8738768	YLUWNVITJIDRND-WOOAAIBNSA-N	430.888	3.077	30	40	IGEB	
Oc1ccc2ccccc2c1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	8872386	DAJYFGYDOPYZLC-LFVJCYFKSA-N	433.516	3.003	30	40	IGEB	
C[C@@H](NC(=O)CSc1sc2c(O)nc(=O)[nH]c2c1C#N)C12CC3CC(CC(C3)C1)C2	12401774	YFPYYIPFCOJKNR-MTJJJMOGSA-N	444.582	3.375	30	40	IGEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2cccnc2)C1	19015824	XEEXEEYMVONOKO-AREMUKBSSA-N	441.535	3.306	30	40	IGEB	
N#Cc1nc(-c2ccc(Br)o2)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	41097661	LJVHULQJBWBCCW-NEPJUHHUSA-N	427.258	3.354	30	40	IGEB	
O=C(O)c1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1	59435450	CECPWYHEOFTFHZ-XHEHIBSSSA-N	443.459	3.460	30	40	IGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102501990	AOBVSKMORSBCRR-ASBLKLPYSA-N	427.478	3.135	30	40	IGEB	
Cc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(I)cc3)C2=O)cc1	408537884	XXKYTEIJQZASRK-OAHLLOKOSA-N	447.232	3.201	30	40	IGEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2cc(OC)ccc2OC)cc1	5920419	YLSVIKVFWVTLHO-FQEVSTJZSA-N	425.437	3.370	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(F)cc1	8743856	QSIPKDXSRGZAMJ-MRJHHRETSA-N	442.462	3.109	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1	8896380	ISQGXMBGDIEIJG-HFEWCJDKSA-N	432.524	3.325	30	40	IGEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)n1	9223921	ARYJKQNHLCCFNT-WFASDCNBSA-N	435.502	3.071	30	40	IGEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/[C@@H](C)c3ccccc3)NC2=O)c([N+](=O)[O-])c1	9540277	CDAOKTCPMZLTDW-SJCJKPOMSA-N	428.470	3.281	30	40	IGEB	
O=C(C[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)NC1=O)Nc1ccc(Cl)cc1	9561674	JHCLBFDRFDKDOC-IXJMWADBSA-N	431.861	3.199	30	40	IGEB	
CCOC(=O)c1c(NC(=O)CSc2nc(N)c(C#N)cc2C#N)sc2c1CCCC2	18240955	SMXZCZNEDGESJD-UHFFFAOYSA-N	441.538	3.255	30	40	IGEB	
CCCCn1c(N)c(N(CCOC)Cc2ccc(-c3ccccc3C#N)cc2)c(=O)[nH]c1=O	32907885	FSWGKGMMQJOFEO-UHFFFAOYSA-N	447.539	3.111	30	40	IGEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1	222636186	YDZHTJAIBKXBIA-UHFFFAOYSA-N	449.532	3.291	30	40	IGEB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222662786	PAWGSGYDULRFLX-INIZCTEOSA-N	427.526	3.336	30	40	IGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)OCC)c3)o2)C1=O	409214632	WOVIYFOPZNCCBO-PTNGSMBKSA-N	428.828	3.425	30	40	IGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	8926773	ZYIZLPZQKOHULQ-LJQANCHMSA-N	441.411	3.055	30	40	IGEB	
CCOc1cc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc(Cl)c1O	9144639	KMFDNOGBADFVIY-WSDLNYQXSA-N	432.889	3.143	30	40	IGEB	
COCCN1CCCC[C@H](C2CCN(C/C(O)=N/c3nnc(C(C)C)s3)CC2)C1=O	19744099	GGHQZJSATIOSDU-QGZVFWFLSA-N	437.610	3.237	30	40	IGEB	
O=S(=O)(/N=C(\O)c1ccc(OC(F)(F)F)cc1)c1cncc(Br)c1	58394084	VAXMOFICLDDSFI-UHFFFAOYSA-N	425.182	3.436	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1)S(=O)(=O)c1ccccc1	224474392	FUNWNAXWHKXHAK-UHFFFAOYSA-N	449.532	3.415	30	40	IGEB	
N#Cc1ccc(NC[C@@H]2CC[C@@]3(COCCN(Cc4cc(O)cc(Cl)c4)C3)O2)nc1	306134680	NVFDRUFVUSJUJU-RBBKRZOGSA-N	428.920	3.174	30	40	IGEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ncc(C(F)(F)F)cc3F)CC2)CC1	1889122712	JNJDIYNUOROWNK-UHFFFAOYSA-N	442.501	3.254	30	40	IGEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(C)C)cc1)C1=C(N2)c2ccccc2C1=O	6190879	DFUCAHSNDXCIOB-IBGZPJMESA-N	443.503	3.471	30	40	IGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9046247	ACPLLWPOMRRTRJ-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1OCC#N	9583284	KXFNLQZTANELOK-YCRREMRBSA-N	432.379	3.394	30	40	IGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1	13728977	LJQPJOLVXGEQSW-HXUWFJFHSA-N	436.443	3.094	30	40	IGEB	
Cc1ccc(N(CCC#N)C(=O)[C@@H](C)N2CCC(NC(=O)Cc3ccc(O)cc3)CC2)cc1	78969257	ONCSSGYWPMUMLC-HXUWFJFHSA-N	448.567	3.159	30	40	IGEB	
O=C(Cn1cc(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc21)N1CCOCC1	96483651	ARVUGRXSNSLBKN-YZSQISJMSA-N	432.524	3.087	30	40	IGEB	
CC(C)N1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)c2ccccc21	409225644	QLGOALSAOUTLQX-ZTKZIYFRSA-N	442.527	3.209	30	40	IGEB	
CC(=O)Oc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409300813	AHPKMPJBPYBSAO-UHFFFAOYSA-N	443.301	3.341	30	40	IGEB	
COc1cc(Cl)c(/C=N/c2ccccc2Oc2cc(=O)n(C)c(=O)n2C)c(OC)c1	1243552	OFSBJUPWYGUIMB-FSJBWODESA-N	429.860	3.298	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3cccc(C#N)c3)nc2c1	3273483	PHRHXFKTHCWITG-UHFFFAOYSA-N	444.538	3.461	30	40	IGEB	
C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)c2C#N)C1	3417124	VCXWODCWVFJZMI-ZAMGYDSWSA-N	434.521	3.077	30	40	IGEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OCc1ccc(Br)cc1	3947127	JKXQQKMKUHEOII-UFFVCSGVSA-N	444.289	3.269	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1	8921084	RNYYGDPLPJVCPS-GHNGSUTGSA-N	429.498	3.420	30	40	IGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(Cl)cc2)cc1	11914287	XXJXEZYAVZKITL-MJGOQNOKSA-N	445.924	3.414	30	40	IGEB	
N#C[C@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@@H]1c1ccncc1	12377402	LYSAZYLDALIYIT-HZLPDVBGSA-N	438.462	3.467	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	20029069	GORDACQYQHJFRY-YHJVDBJQSA-N	427.497	3.261	30	40	IGEB	
N#C[C@H](c1ccc(Br)cc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	95454673	IYPKPHXVRSQPTC-LJQANCHMSA-N	431.309	3.409	30	40	IGEB	
O=C1ON=C(c2cccc(I)c2)/C1=C/c1cccc([N+](=O)[O-])c1O	101662617	LYTAVWWTACQPSI-WQLSENKSSA-N	436.161	3.250	30	40	IGEB	
COc1ccccc1N1CCN(C[C@@H]2C(=O)O[C@]34[C@H]2CC[C@@H](C)[C@H]3CC[C@@]2(C)O[C@H]42)CC1	103554188	SRNHEUPEANGIAG-GZWWVTRZSA-N	440.584	3.343	30	40	IGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccccc1	408548030	CCRGWJOXZRGQNL-XDHOZWIPSA-N	436.464	3.068	30	40	IGEB	
CCN1C(=O)/C(=C\c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409150990	FRXKBCOUMHGEPV-ZSICUCBDSA-N	437.521	3.489	30	40	IGEB	
CN(C)c1ccc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1	1248619	LFGKFHCAHGOCSQ-ORWNMUSCSA-N	429.933	3.356	30	40	IGEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CC2)c1	2639596	DWKZFDBMKHBOJT-UHFFFAOYSA-N	448.928	3.157	30	40	IGEB	
Cc1c(NC(=S)N/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C	8684188	VJYBNRBCZAEGCX-WVBMQZLASA-N	436.497	3.378	30	40	IGEB	
COCCCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	9667251	FYWOFRNGMQDJBX-HGRLKPHYSA-N	446.550	3.393	30	40	IGEB	
C=CCn1c(=O)c2c(nc3n(-c4cc(C)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O	9713434	OYDAKBAAZGYHLG-UHFFFAOYSA-N	441.491	3.309	30	40	IGEB	
C=CCc1ccccc1OCc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)o1	27984010	XKQHRLSXUJUNTB-UHFFFAOYSA-N	426.494	3.165	30	40	IGEB	
NC(=O)/C(=N\Nc1ccccc1Cl)C1=NC(=O)/C(=N/Nc2ccccc2Cl)S1	100420707	SBIMSFZOQGCQDV-JCXKVVHJSA-N	435.296	3.344	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c(OC)c1	102749686	QUXGLZYSGFDMGB-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC#N)cc2)C1	226049655	QBPOSDGFUNIHHX-MRXNPFEDSA-N	447.944	3.454	30	40	IGEB	
C=C(C)[C@H](O)CC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@@](C)(O)C=CC(=O)C(CO)=CC1	1772591242	NROSZFYAWYCTMA-ZUUNWQIRSA-N	432.557	3.343	30	40	IGEB	
Nc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c1C(=O)c1ccccc1C2=O	4235270	UMXQQWDYTIYFBP-AUEPDCJTSA-N	431.364	3.307	30	40	IGEB	
N#CCCN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)c1ccc2c(c1)OCCO2	9049362	RNKPTBBDVOZYMM-UHFFFAOYSA-N	441.793	3.239	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)NC)CC(=O)N2Cc2ccc(F)cc2)cc1	13151441	HMVYUZKHUJKBLT-UEAMBXKFSA-N	443.500	3.270	30	40	IGEB	
C=CCN1CCN([C@H](c2ccc(OC)c(OC)c2)c2nnnn2C2CCCCC2)CC1	19559969	OIWLWGYNNZJSNK-JOCHJYFZSA-N	426.565	3.089	30	40	IGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1	20134378	KKCOPLYCUUVKHM-HXUWFJFHSA-N	435.436	3.481	30	40	IGEB	
O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C=C43)[C@@H]2C(=O)N1/N=C/c1ccc(Cl)cc1	245228866	HWFHMXSPJRXTPH-LRZFGGRQSA-N	443.937	3.233	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1	409329601	GBYGCTCVZDZJOM-UHFFFAOYSA-N	435.553	3.111	30	40	IGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1	9046447	UPVLRPQBCKTSIB-NRFANRHFSA-N	432.524	3.481	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1	11913818	SEGVUSWFTVIMEN-KSSFIOAISA-N	449.887	3.245	30	40	IGEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1	18198960	MAFAHPUQYNPURB-IVZQSRNASA-N	447.495	3.302	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	19631950	URANUTUBYNJBMT-ZKYUUJBMSA-N	440.540	3.319	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12C(=O)N(CC)c1ccccc12	20676973	IHLWEECJAMKYIS-PWECECGKSA-N	448.475	3.048	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)c1=O	38652774	YPAYTBLHIJQDFP-UHFFFAOYSA-N	428.370	3.466	30	40	IGEB	
COc1ccc(-c2nc(NCc3ccc(CN4CCOCC4)cc3)nc(O)c2C#N)cc1	40130003	OUTWNXQWGWNHAI-UHFFFAOYSA-N	431.496	3.174	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)s1	225530419	CREHQESWYXEHET-CQSZACIVSA-N	438.600	3.164	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O	408527910	AIESRAYKNKFVLO-ZDUSSCGKSA-N	430.258	3.368	30	40	IGEB	
COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)O	409402953	JXGZHYJEZIUZAH-UHFFFAOYSA-N	429.432	3.418	30	40	IGEB	
C/C(=N\OCC(=O)NCc1ccc(NC(N)=O)cc1)c1ccc(Br)s1	585079480	XMVPVOPUTQJHKB-UFFVCSGVSA-N	425.308	3.058	30	40	IGEB	
Cc1c(I)cnn1CCC(=O)Nc1sc2c(c1C#N)CCC2	2780847	DYEGOIZEUKNAEJ-UHFFFAOYSA-N	426.283	3.247	30	40	IGEB	
C/N=C1\S[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)C(=O)N1/N=C/c1cccc(F)c1	3401436	VEZXMHQSWZDLLI-DLXBZCEBSA-N	426.473	3.321	30	40	IGEB	
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OCC)c(OC)c1	13139909	MRCXZYALZJMDFK-PLGLAXGTSA-N	440.525	3.231	30	40	IGEB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC#Cc3ccccc3)cc2)cc1	14115815	FTZOIFBOACQDNU-UHFFFAOYSA-N	448.544	3.367	30	40	IGEB	
COC(=O)c1ccc(COc2ccc([C@@H]3NC(=O)NC4=C3C(=O)CCC4)cc2OC)cc1	14360995	VEXBXUAGHUKQTE-QFIPXVFZSA-N	436.464	3.422	30	40	IGEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccccn2)c(=O)n1CCSc1ccccc1	96889895	CBBYZITWUIPJSD-DXPSTKMYSA-N	449.601	3.215	30	40	IGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	100199453	IRIIAMSTIUZHDH-QUXACYLESA-N	433.420	3.250	30	40	IGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102735181	RZOJPHISEJLLDP-KZVIGXRYSA-N	449.551	3.059	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	102797306	NLLBTTSPUGNZOD-UYTDBDHRSA-N	427.438	3.083	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cccc(OC)c2)S(C)(=O)=O)s1	225871722	YGYUVINIGQSPCW-CQSZACIVSA-N	442.588	3.008	30	40	IGEB	
C#CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O	408899791	QIELXKLKTVSUER-VBKFSLOCSA-N	439.265	3.436	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@]12C(=O)Nc1ccccc12	6545791	XQDHFJMJHJBIOX-SGANQWHYSA-N	430.460	3.041	30	40	IGEB	
COc1ccccc1[C@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCCN(C)C	9301994	FGWFMMHCYYREKC-SFHVURJKSA-N	429.542	3.299	30	40	IGEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@H]1CCCN12	12363554	GJGMEQXVOWSZFX-QTDDQOEGSA-N	447.922	3.352	30	40	IGEB	
CC(=O)/C=C(/CC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F)N1CCOCC1	12363971	WEFRNYHTSDMPOB-PTNGSMBKSA-N	438.368	3.475	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	13555901	REPMPITYJPCZMW-XCJAOTHZSA-N	434.970	3.180	30	40	IGEB	
CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2C(C)C)cc1	17779175	GJFYUDZREHIPSJ-SZXQPVLSSA-N	427.464	3.242	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)cc1	32507413	SHODAQAMXGKQLU-YMYHBSLRSA-N	432.542	3.287	30	40	IGEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309398	YXXNBOCVGNGFAG-FZVFMAQTSA-N	432.542	3.287	30	40	IGEB	
COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)NCCC#N)cc1Cl	104366474	ODQVFLNZVTXFQE-WJDWOHSUSA-N	444.900	3.448	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	409113565	HHLNAQJXLUDDNR-UHFFFAOYSA-N	429.542	3.131	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	10358476	BMVJPLKOHFYDRB-UHFFFAOYSA-N	443.569	3.404	30	40	IGEB	
COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1	12631379	PTPPIKDNDLICAT-KTVWJZFRSA-N	427.482	3.072	30	40	IGEB	
N#Cc1ccc(CN(CC(=O)N2CCN(c3ccccc3F)CC2)CC(F)(F)F)cc1	58174761	BNAGRQGUMNNBEB-UHFFFAOYSA-N	434.437	3.410	30	40	IGEB	
CCOc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1	100919029	LUJFFLJVSMRJEU-ULJHMMPZSA-N	440.506	3.254	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1C	102691887	NXLCKPUIZVEMAJ-HOGKFDNTSA-N	438.524	3.386	30	40	IGEB	
N#CCCN(CCC#N)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	3305519	QTLBRYXODSVJLV-FMIVXFBMSA-N	434.521	3.107	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(C)C)cc1	6196427	DHTHUQZIYHIDJW-MOBKVPTQSA-N	438.524	3.386	30	40	IGEB	
C=CCn1cc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1	13799308	QRWHHHADJYVACE-UHFFFAOYSA-N	426.909	3.348	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)cc1	15396029	HIAQZTUPJSERFD-UHFFFAOYSA-N	449.488	3.163	30	40	IGEB	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ncnn32)cc1	16971208	IOIKTVYVANCMGK-VGSWGCGISA-N	430.464	3.489	30	40	IGEB	
CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/Cc2ccc(OC)cc2)S1	36611218	VMEPYDLJAFYXOL-ZPKJPUMHSA-N	441.553	3.230	30	40	IGEB	
C=C[C@H](C)n1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(C)c(C)n23)n(C)c1=O	96306430	BZXWNOLVGFHQJX-NSHDSACASA-N	442.317	3.265	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1	101288123	LXKXICXJIRWQRC-MOBKVPTQSA-N	444.491	3.355	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1ccc(Cl)cc1	104241631	QEIZYEAPGRDTKM-SELCWUDQSA-N	432.929	3.155	30	40	IGEB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1cccc(C#N)c1	222766494	STIUBPIMBBLLGP-UHFFFAOYSA-N	427.526	3.495	30	40	IGEB	
C=CCN(c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)cc1)S(C)(=O)=O	225652088	SAXQOKQJBSEYKC-UHFFFAOYSA-N	444.538	3.418	30	40	IGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1Cl	408946241	YQHAAVXNQAUNCP-XNTDXEJSSA-N	426.812	3.269	30	40	IGEB	
CC(C)Cc1nc(N2CCN(CC(=O)NCc3ccccc3)CC2)c(C#N)c2c1CCC2	6764201	UQJAMSPUGOSBRO-UHFFFAOYSA-N	431.584	3.079	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	9581099	HURABYDMRMGOGI-NCUQJHPUSA-N	432.542	3.450	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	13554432	RBRCKTDDZIHRQD-MFHOCOOASA-N	428.579	3.307	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314709	POIAHPXMURGOAB-RRQHQGNBSA-N	432.542	3.368	30	40	IGEB	
Cc1cccc(-n2c(=O)/c(=C\c3ccco3)s/c2=C(/C#N)C(=O)c2ccccc2F)c1	102697842	PZQJRLXJTCXGRD-ITNMUAJVSA-N	430.460	3.326	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	222569845	SQISRPHRCOTCSF-UHFFFAOYSA-N	443.569	3.404	30	40	IGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O[C@H](C)CC	409405023	FWARDMOIIXMLDQ-ZBERQUOHSA-N	427.457	3.312	30	40	IGEB	
C[C@@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1	32829993	VRRLXJHAQKRTNR-ZDUSSCGKSA-N	439.863	3.448	30	40	IGEB	
C[C@@H](C(=O)N1CCCCC1)N1CCN(C(=O)/C=C/c2cn(CCC#N)c3ccccc23)CC1	95409623	IILWNKDAVCJCMK-ZJVMWOEPSA-N	447.583	3.113	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102876323	JFOFLQVMKQPGCO-LFVOPCPISA-N	426.425	3.062	30	40	IGEB	
COC(=O)/C(=N/NC(C)(C)C)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C	103012682	VHXVWBKGQZDMRE-KMSDRLMESA-N	449.935	3.225	30	40	IGEB	
O=C1[C@@H]2[C@H]3C[C@@H](C4=Cc5sc(=O)[nH]c5S[C@@H]43)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1	245228865	HWFHMXSPJRXTPH-JJINWPGTSA-N	443.937	3.233	30	40	IGEB	
CN1CCc2c(sc(NC(=O)CSc3nnc(COc4ccccc4)o3)c2C#N)C1	408583007	QULQWOMJLJFGMT-UHFFFAOYSA-N	441.538	3.300	30	40	IGEB	
COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O	1018578	CGTPNUTZPZKAQK-VXLYETTFSA-N	438.461	3.355	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1	8838176	NMKGYWFBAAPMQE-WOOAAIBNSA-N	430.526	3.139	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(Br)cc3)CC2)cc1	8884008	MLDDEYMIPIZSKQ-UHFFFAOYSA-N	449.326	3.327	30	40	IGEB	
CN(C)c1ccc(N2/C(=N/C(=O)c3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9422301	LJGXNRLGHZKEHM-IOGQSSPCSA-N	449.985	3.321	30	40	IGEB	
Cc1cccc(C)c1NC(=O)[C@@H](C)O/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	15392464	NNCJXPCKCXXQOD-DMGPTTAYSA-N	426.473	3.426	30	40	IGEB	
Cc1nn(C)cc1-c1cc(C(F)(F)F)nc(N/N=C/c2ccn(CC(F)(F)F)n2)n1	252499626	SCZKYMNJDKIUQY-TXNBCWFRSA-N	432.332	3.409	30	40	IGEB	
O=C(O)COc1c(Cl)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br	409071267	QGHHYYJYKJHRKK-NGYBGAFCSA-N	429.614	3.315	30	40	IGEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(C(=O)O)cc3)c(C#N)c2=O)cc1	409195346	OSUXAPWBWURIFS-XGICHPGQSA-N	431.404	3.070	30	40	IGEB	
C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2sc(CC)cc2c1=O	3395983	DKUPGJILGQYFNA-UHFFFAOYSA-N	440.550	3.284	30	40	IGEB	
COC(=O)[C@H]1C(=O)C=C(Nc2ccc(OC)cc2[N+](=O)[O-])C[C@@H]1c1ccc(OC)cc1	8846823	CGPVEQLKXPLWBV-DYESRHJHSA-N	426.425	3.454	30	40	IGEB	
C[C@@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)NC1(C#N)CCCCC1	8929152	BXTMZLBKKMSJJG-MRXNPFEDSA-N	445.475	3.375	30	40	IGEB	
C[C@@H]1CN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)C[C@@H](C)O1	9379649	GKZJAMKQIIUKJK-UAQKDTLBSA-N	432.523	3.110	30	40	IGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(C(F)(F)F)c1)C1=C(CC(C)(C)CC1=O)N2	9972517	FUDODXRBRUAXIJ-HNNXBMFYSA-N	433.430	3.303	30	40	IGEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCN(C)C)cc1	12565837	YTCOQULYCPUADV-MAVBTGMRSA-N	426.542	3.217	30	40	IGEB	
COC[C@@H](C)n1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O	13135028	WDWMRXOCCQTQMK-CVEARBPZSA-N	428.558	3.427	30	40	IGEB	
C=CCSc1ccccc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	15819568	ZQNLRZCKKJUFDR-UHFFFAOYSA-N	448.566	3.247	30	40	IGEB	
COc1ccc(C/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)cc1OC	33881890	GMVIRSAADBNHLX-FLVDCRJSSA-N	428.485	3.433	30	40	IGEB	biogenic
CCOc1ccc(/N=C2\SCCCN2C(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1	101632268	PVJMHLMBEBNKDJ-LNVKXUELSA-N	444.557	3.293	30	40	IGEB	
COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccccc1OC	102661462	OULYYLCBCQYDHS-KRWDZBQOSA-N	431.448	3.444	30	40	IGEB	
C=CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1OC	409402909	GTRJAFQWGCSJQA-MWDDYTRKSA-N	431.286	3.164	30	40	IGEB	
C=CCOc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409403513	IGJOUCWFTOOOMC-GNTOHDJUSA-N	431.286	3.164	30	40	IGEB	
COc1ccc(C(=O)Oc2ccc(/C=N/N3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])cc1	1052138	MQFZQAZEIRFPBC-ZMOGYAJESA-N	445.387	3.453	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1	2304944	OFMHAPBANVYYCU-BARSGRSVSA-N	430.529	3.273	30	40	IGEB	
CC(=O)Nc1cccc(/C(C)=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1	9661771	ODOUPPSEOQFJOU-HYARGMPZSA-N	445.501	3.174	30	40	IGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1	13688182	HHJLZIGGFKIODI-LJQANCHMSA-N	425.416	3.292	30	40	IGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1	20190806	VUANKLBIGIJPSF-JHUUHBRDSA-N	432.520	3.387	30	40	IGEB	
CC(C)OCCCn1/c(=N\C(=O)c2ccccc2)c(C#N)cc2c(=O)n3ccccc3nc21	101159909	YTVXBJCZLFKGMD-SLMZUGIISA-N	441.491	3.077	30	40	IGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)c1	102747858	KDDCZIZTFGGTSJ-HOGKFDNTSA-N	449.507	3.168	30	40	IGEB	
O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)O)cc2)C2=C1CCCC2=O	409074466	ZQSZLDANUNQSFV-UHFFFAOYSA-N	439.464	3.038	30	40	IGEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(O)c(OC)c3)N=C2O)cc1	9332800	HTGLLVWIDXWDAA-RYFGYPJOSA-N	428.470	3.200	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	9487726	OWBYZUAUCLBKAD-AWBIDYJKSA-N	438.933	3.323	30	40	IGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)c2C#N)C1	13072961	QLWVRVVFDAHWBX-SHACYNPGSA-N	448.548	3.467	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)cc1	32503754	NNYQRHIBNIWADQ-FZVFMAQTSA-N	448.997	3.488	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	101302964	REPMPITYJPCZMW-LNQCCUSDSA-N	434.970	3.180	30	40	IGEB	
C=CCN(c1ccc(C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1)S(C)(=O)=O	218394236	KVOHVMDFYPPBKF-UHFFFAOYSA-N	440.525	3.269	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1O	409065671	IQGROBIAOWOIDH-GZTJUZNOSA-N	437.408	3.094	30	40	IGEB	
C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C1=O	409096878	KVRWXHKYYGNWEG-MDWZMJQESA-N	442.287	3.232	30	40	IGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC#N	409278952	FRAYODLWOARYKA-UHFFFAOYSA-N	442.229	3.160	30	40	IGEB	
CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1	13810587	UPEABDHFPCYGAR-GOSISDBHSA-N	437.544	3.323	30	40	IGEB	
Cc1noc(C)c1CN(C(=O)CN(C)S(=O)(=O)c1ccccc1C#N)c1ccccc1	22992583	NLENFERPNJHTES-UHFFFAOYSA-N	438.509	3.017	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)cc1	32506136	NTJJATDLADMPDO-SBONIWPVSA-N	428.579	3.456	30	40	IGEB	
C=CCN([C@@H]1CCc2ccccc21)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	32916399	VZOJECOXFRFFJQ-JOCHJYFZSA-N	446.594	3.335	30	40	IGEB	
Cn1c2ccc(Br)cc2c2nnc(N/N=C\c3cc([N+](=O)[O-])ccc3O)nc21	36093503	WZJUKWJCDFVJIK-UWVJOHFNSA-N	442.233	3.339	30	40	IGEB	
C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(OCC#N)c2)C1=O	40145466	LILSWQZMSPNWHQ-DEOSSOPVSA-N	428.448	3.148	30	40	IGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	102696973	QTWLQYYAUJEGNI-SELCWUDQSA-N	440.408	3.228	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)cc1C	222589688	XTJCGHLAXZQYQM-GOSISDBHSA-N	427.526	3.305	30	40	IGEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	225497767	NTXSZUWDHSKBSO-UHFFFAOYSA-N	430.526	3.299	30	40	IGEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC	408873611	TUDNWMZASQBIMN-GDNBJRDFSA-N	426.881	3.192	30	40	IGEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc2c(c1)OCO2	409358071	KAPXAPFLVSRKEV-UHFFFAOYSA-N	445.431	3.301	30	40	IGEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccccc3O)C(=O)[C@@]12C	604404211	LKPWCJDOOGQHSZ-OBZJUVQRSA-N	435.432	3.386	30	40	IGEB	biogenic
COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	702718	FGNDSBAYHWYTQB-MGPUTAFESA-N	427.453	3.363	30	40	IGEB	
CNS(=O)(=O)c1ccc(/C=[N+](\[O-])[C@@H]2N(c3ccccc3)C(=S)SC2(C)C)cc1	5493839	QLBZSSBLPANOPC-OJSPLJLUSA-N	435.596	3.167	30	40	IGEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(C)cc2)CC1	9424603	NWLCRJHSOYZHBJ-OAQYLSRUSA-N	435.553	3.119	30	40	IGEB	
COc1cccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	13554459	GGSJWWGIRCWMOF-DBWZVEGISA-N	436.599	3.263	30	40	IGEB	
COc1cccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	13554827	QPZSUMJJOKXITO-ZPTLURPKSA-N	436.599	3.263	30	40	IGEB	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)n1ncnc1N2	18198305	LOVNLQFATJFHPC-GIGQVBGESA-N	437.437	3.392	30	40	IGEB	
N#Cc1ccc(F)c(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1	31586191	QAKVDFHEGWFCQD-UHFFFAOYSA-N	444.351	3.028	30	40	IGEB	
N#C[C@@H](c1ccccc1)[C@@H]1CCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1	72305317	ITQDBEGMFYSHLZ-OALUTQOASA-N	433.480	3.393	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1	102876966	GTGCQEXDYHVYNT-RXTQHAMCSA-N	436.508	3.362	30	40	IGEB	
COc1cc(-c2nnc(SCC(=O)[C@H](C#N)c3nc(C)cs3)o2)cc(OC)c1OC	13017168	CHVOUFVLCXGHON-LBPRGKRZSA-N	446.510	3.496	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)S2)cc1	15932044	NKDGIMCAGDYADT-MHWRWJLKSA-N	443.437	3.377	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccs1	20219344	FFYMKLIKDJYANL-LJQANCHMSA-N	428.510	3.049	30	40	IGEB	
CSc1nc(N2CCN(CCN3CCCCC3)CC2)c2c(c1C#N)CC(C)(C)OC2	95473673	BZVHVPUBNZQLEY-UHFFFAOYSA-N	429.634	3.134	30	40	IGEB	
COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)S/C1=N\c1ccc(OC)cc1	408942348	XKPNJDCBUMVWAK-YLOFGMNHSA-N	443.525	3.375	30	40	IGEB	
CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)CC1	2420139	AGTOAOHZBGHJKR-LJQANCHMSA-N	441.944	3.074	30	40	IGEB	
COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1[N+](=O)[O-]	8397540	NKZLYJFVDXSTAY-PXLXIMEGSA-N	440.508	3.215	30	40	IGEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	9267037	UWUPQDRXUCGASN-CCSFRMMVSA-N	436.477	3.233	30	40	IGEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCCN(C)C)c4ncn3n2)cc1	9409865	YXQIRFMEHDYEIJ-DHRITJCHSA-N	435.532	3.207	30	40	IGEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC	9431966	XFKYWNUNNSLHDM-RUZDIDTESA-N	448.450	3.201	30	40	IGEB	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ncnn32)cc1	9450269	IOIKTVYVANCMGK-VGOFRKELSA-N	430.464	3.489	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1F	13685284	OWUOLPGOUGVRGT-IBGZPJMESA-N	425.416	3.292	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cccc2C)c1	32505719	ONXHMSKYJJQUAH-OEUUXRTASA-N	428.579	3.456	30	40	IGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1	102492031	MYQRFWUGYYMWCH-HFEWCJDKSA-N	441.491	3.351	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)cc1	102886961	MZYCRTPHYHXYAD-JBCNATCCSA-N	425.481	3.495	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1O	408719522	MZJIUJQYJGSNLZ-PTBJXPHRSA-N	431.286	3.085	30	40	IGEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	409072611	TXEUCBPMXAXZIH-XSFVSMFZSA-N	446.459	3.198	30	40	IGEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N=C3C=CC(=C(O)O)C=C3)C2)cc1Cl	409416028	YVEOAERJMWTIDU-OAHLLOKOSA-N	436.917	3.470	30	40	IGEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)c1nn(C)c(=O)c2ccccc12	3563855	FAAOSTYEUOTJOS-UHFFFAOYSA-N	428.242	3.186	30	40	IGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F	9178054	GIZNXTNMXJGCHJ-NRFANRHFSA-N	436.487	3.312	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1	9240094	FPEZWCBRLDVMHM-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2	9972513	XKMMENKHTMZVRY-HNNXBMFYSA-N	433.430	3.303	30	40	IGEB	
COc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(OC)c(F)c3)S2)cc1	13942202	UEEVZRJUSMLLGA-LLXCYVELSA-N	444.488	3.183	30	40	IGEB	
CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)N(CCC#N)c1ccccc1	49257947	SGSJWJWGRCKQGN-OAQYLSRUSA-N	443.450	3.209	30	40	IGEB	
Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C#N)cc3)c2=O)ccc1F	57494676	DPBMQZLSHNDTJO-UHFFFAOYSA-N	434.452	3.172	30	40	IGEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1	100982584	VVYZFRSKWWPRGY-IPSXZVRWSA-N	433.420	3.154	30	40	IGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	101315707	UWUPQDRXUCGASN-GTBJWYNWSA-N	436.477	3.233	30	40	IGEB	
C=CCN(c1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1)S(C)(=O)=O	225537622	HXURYDZUAFWEMM-UHFFFAOYSA-N	428.554	3.117	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OC	408726531	CABAWUNIOBNSPG-CEVDWGBKSA-N	445.313	3.388	30	40	IGEB	
CC[C@@H](OC(=O)[C@@H](CCSC)NC(C)=O)C(=O)Nc1sc2c(c1C#N)CCCC2	15188042	OWZFTXPIJNSVIY-HZPDHXFCSA-N	437.587	3.017	30	40	IGEB	
O=C(O)[C@H]1CC(=O)N(CCNc2ccc([N+](=O)[O-])cn2)/C(=N/c2ccc(Cl)cc2)S1	18106491	HCLMGCWQCVCDFF-FSXJBPCSSA-N	449.876	3.162	30	40	IGEB	
O=C(NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1)c1ccccc1F	19347745	QCBDPHVLWIJGFT-UHFFFAOYSA-N	435.499	3.178	30	40	IGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1	19646619	CGHZQIVZAPHRKH-OYYNGEPBSA-N	447.915	3.143	30	40	IGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1	20219318	DMJUNCDHMCHQQE-QFIPXVFZSA-N	436.508	3.296	30	40	IGEB	
Cc1cc(O)c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	20649317	FNZMTLXHNUUEQG-HMAPJEAMSA-N	434.492	3.173	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1	102882896	PLELJHUFMONTLN-HOGKFDNTSA-N	446.459	3.426	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OC	222350959	HURXVZKVZVQDDY-DSPCJKBFSA-N	445.313	3.243	30	40	IGEB	
O=C1Nc2ccc(Br)cc2C1=Nn1cnc2sc3c(c2c1=O)CCCC3	409226874	WIHGLEVEEDXJSH-UHFFFAOYSA-N	429.299	3.304	30	40	IGEB	
C=CCCOCCNC(=O)N1CCOC[C@@H]1c1c(C)nn(-c2cccc(OC)c2)c1C	508291898	JIBQMHFFUQZDEN-OAQYLSRUSA-N	428.533	3.173	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1	4875710	GGPMQVDOWURUNE-OAQYLSRUSA-N	425.554	3.293	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	13505989	MUIBXPQYXJWMSV-OAQYLSRUSA-N	443.544	3.432	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015281	LIGSUAXGOOOPDP-QHCPKHFHSA-N	426.520	3.473	30	40	IGEB	
C=CCn1c(SCC(=O)c2ccc(O)cc2O)nnc1[C@H]1COc2ccccc2O1	21163885	DKOSARJYUGPMHV-LJQANCHMSA-N	425.466	3.363	30	40	IGEB	
O=C(COC(=O)CC1CCCCC1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	28626978	OMRKKUCCSLUHDX-UHFFFAOYSA-N	449.573	3.390	30	40	IGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1	101297926	XJDCGNRZKDJVED-WOOAAIBNSA-N	441.553	3.308	30	40	IGEB	
Cc1c(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)c(O)n2c(nc3ccccc32)c1C#N	103915450	SACQKURBHCPMES-YBEGLDIGSA-N	443.850	3.488	30	40	IGEB	
CC(=O)Oc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c1	408764920	UEXFIMLHCOVYRT-ZOVQAKDCSA-N	437.451	3.362	30	40	IGEB	
COC(=O)c1ccc(N=C2S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)N2C)cc1	409008948	APHLZZAXIDSPHM-NHHDTLDSSA-N	427.482	3.137	30	40	IGEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1	6134369	KMUQNAFRLBLMID-OAQYLSRUSA-N	432.480	3.345	30	40	IGEB	
C=CCN(Cc1cccs1)C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	8883394	VJAYXYANYCFRBG-UHFFFAOYSA-N	441.553	3.342	30	40	IGEB	
Cc1cc(N2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)n2c(nc3ccccc32)c1C#N	12629855	XKKWYPVXDQKJID-RTBURBONSA-N	444.583	3.294	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1)c1cc2ccccc2o1	17919019	CGARAMBSXQSBIU-FQEVSTJZSA-N	438.505	3.405	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(NC(C)=O)cc2)cc1	100129496	RUNDXUQURDLLHT-UZLBHIALSA-N	447.491	3.129	30	40	IGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccncc3)ccc2O1	102674481	MEZILQQFCOEEBK-MFNABZLCSA-N	444.491	3.114	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2Cc2cccnc2)c1OC	102739023	QWTVPUYLAMMGJL-NHFXJNLRSA-N	448.479	3.061	30	40	IGEB	
CCOC(=O)C/C(=C/c1ccc2c(c1)OCO2)C(=O)c1c(O)c2ccccc2n(C)c1=O	103579229	IEWRYIGILKJVCX-GDNBJRDFSA-N	435.432	3.192	30	40	IGEB	
C=C(C)[C@H](O)CC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC(=O)C(CO)=CC1	253668265	NROSZFYAWYCTMA-NBUHOVDFSA-N	432.557	3.343	30	40	IGEB	biogenic,in-vitro
C=C(C)CN1CCC(NC(=O)[C@@H]2CCC[C@@H](C(=O)NC3CCN(CC(=C)C)CC3)C2)CC1	592071293	WQWMDOCJYBFDQY-FGZHOGPDSA-N	444.664	3.106	30	40	IGEB	
O=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S	1636614	DJFUFNNDOAUACG-FUVGAYRCSA-N	438.442	3.482	30	40	IGEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\Cc3ccc(C)cc3)NC2=O)c([N+](=O)[O-])c1	13133682	XEINJJFTFCTKPZ-QGZVFWFLSA-N	428.470	3.028	30	40	IGEB	
N#Cc1cccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3)CC2)c1	21363872	UWHYMAPAANEAKI-UHFFFAOYSA-N	430.537	3.406	30	40	IGEB	
COc1ccc(OCc2cc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)c(C)o2)cc1	30936244	SUYYQIZZZZUJPX-UHFFFAOYSA-N	432.480	3.405	30	40	IGEB	
CC(C)Cc1nc(N2CCN(CC(=O)NCCc3ccccc3)CC2)c(C#N)c2c1CCC2	95346271	SQOFINYLFKWFJJ-UHFFFAOYSA-N	445.611	3.121	30	40	IGEB	
Cc1cc(Nc2nc(C(=O)NCc3ccccn3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585294726	VBPDYUABOYDRBH-INIZCTEOSA-N	448.556	3.013	30	40	IGEB	
COCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccc(C#N)cc1	15978068	SNINLQFFTAUUBC-UMKUAJKTSA-N	447.520	3.239	30	40	IGEB	
Oc1c(Br)cc(Br)cc1/C=N/N1CCN(c2ccccn2)CC1	16545951	GQUBHDVJKHUPEH-RGVLZGJSSA-N	440.139	3.468	30	40	IGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)c1	102861881	BMKDIAQJIDESOQ-CMBUBREUSA-N	429.494	3.366	30	40	IGEB	
C=CCN(c1ccc(C(=O)NCCCN2CCCC2)cc1)S(=O)(=O)c1ccccc1	224376228	KLNNIRHJZLFJIY-UHFFFAOYSA-N	427.570	3.284	30	40	IGEB	
Cc1cccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)c1	2257816	NEIWTELZCLFUEA-BMAFUFKNSA-N	428.496	3.266	30	40	IGEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2284122	YUUOSGNZFHXBAJ-HXUWFJFHSA-N	428.540	3.480	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)O)cc1OC	8438532	RHELPFZNCISEDJ-HXUWFJFHSA-N	425.437	3.065	30	40	IGEB	
C=CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccn2)c(OC)c1	9311760	BFOBTEIBXGYIDU-SSDVNMTOSA-N	435.347	3.416	30	40	IGEB	
Cc1cc(N2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)n2c(nc3ccccc32)c1C#N	12629859	XKKWYPVXDQKJID-KDURUIRLSA-N	444.583	3.294	30	40	IGEB	
C=CCn1c(SCC(=O)NCC(=O)Nc2c(C)cccc2C)nc2ccsc2c1=O	12637892	CPNSLWZILYYXHM-UHFFFAOYSA-N	442.566	3.108	30	40	IGEB	
Cn1cc(S(=O)(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)cc1C(N)=O	13007388	RNZGLROWDDZXCZ-KRWDZBQOSA-N	428.901	3.234	30	40	IGEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/C=C/c3ccccc3)nc(N3CCOCC3)n2)cc1	34870659	SCCSZOMWPODGPX-UZYWZQQLSA-N	446.471	3.471	30	40	IGEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1	58169157	FYXVLZDUEZRSOX-QFIPXVFZSA-N	443.979	3.189	30	40	IGEB	
Cc1ccc(S(=O)(=O)/N=C(\O)c2cc(I)ccc2F)s1	84205665	YFYOPWIWPRRRNS-UHFFFAOYSA-N	425.244	3.494	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccncc1	102860255	ANZFNDCHOWDUSI-HFEWCJDKSA-N	447.539	3.191	30	40	IGEB	
C#CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1Br	409016225	SWJPBOOWEFRWKP-HGLKBHAMSA-N	438.299	3.449	30	40	IGEB	
C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)c1	409128047	RIZCIHLNKWFJKW-ZHZULCJRSA-N	448.475	3.158	30	40	IGEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(O)cc3)C(=O)[C@@]12C	604406361	REUUQSDPEZFKNK-OBZJUVQRSA-N	435.432	3.386	30	40	IGEB	biogenic
Cc1cc(C)n(-c2cc(N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)nc(C)n2)n1	1888897590	KAYCJBHTKCLWFT-UHFFFAOYSA-N	428.544	3.060	30	40	IGEB	
C[C@H]1CN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)C[C@H](C)O1	9380718	GKZJAMKQIIUKJK-ZDBRSKDSSA-N	432.523	3.110	30	40	IGEB	
CC(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9448785	PMULJQVOEVFKBT-RXUIDFICSA-N	444.578	3.490	30	40	IGEB	
Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	14228664	KKXNSIPDKPWBCU-UHFFFAOYSA-N	445.589	3.198	30	40	IGEB	
COc1ccccc1NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1	19855775	ZNELISNIQSEWEA-HZHRSRAPSA-N	439.493	3.025	30	40	IGEB	
C=CCn1/c(=N\C(=O)c2cccc(OC)c2OC)sc2cc(S(C)(=O)=O)ccc21	101034614	JJDYSGVQVBVQSC-QZQOTICOSA-N	432.523	3.051	30	40	IGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Cl)c1	102737682	LPKSOHBYQSWQKJ-WOOAAIBNSA-N	430.936	3.064	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102805052	XNEZIBWAMVJPKD-LFVOPCPISA-N	437.452	3.005	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)s1	225822957	PGMYBVBDZHVRAD-CYBMUJFWSA-N	426.589	3.226	30	40	IGEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/C=C/c4ccccc4)c(=O)n32)cc1	408730952	WWZWKNAIVGBJTR-IJCQMWSFSA-N	430.529	3.498	30	40	IGEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC#N	408767780	OCGXLQYAEMKVMY-LFIBNONCSA-N	425.828	3.307	30	40	IGEB	
COc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)S2)cc1	408999571	UZBWFMPMBBKTDX-UYRXBGFRSA-N	440.481	3.332	30	40	IGEB	
C=CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1	2957593	SFSCTTGFZCHITL-YBEGLDIGSA-N	429.270	3.251	30	40	IGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cc1	10963530	LIPTVDXDLHXASA-UHFFFAOYSA-N	427.570	3.413	30	40	IGEB	
C=CCc1cc(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(O)c(OC)c1	12796095	DCHMHXNSKFHXMS-UHFFFAOYSA-N	430.570	3.334	30	40	IGEB	
COc1cc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)o2)cc(OC)c1OC	13112234	QVCXZHQQIOSABX-UHFFFAOYSA-N	432.502	3.197	30	40	IGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)c(C)n1	13718476	ALDUTPPZIVAJDJ-FQEVSTJZSA-N	435.459	3.098	30	40	IGEB	
O=C(O)[C@@H]1CC(=O)N(CCNc2ccc([N+](=O)[O-])cn2)/C(=N/c2ccc(Cl)cc2)S1	18106489	HCLMGCWQCVCDFF-RJHYDAJSSA-N	449.876	3.162	30	40	IGEB	
COc1ccc(Br)cc1C(=O)CCC(=O)OCC(=O)Nc1ccc(C#N)cc1	58173203	NGKUWKWQOZHCJE-UHFFFAOYSA-N	445.269	3.474	30	40	IGEB	
COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1Br	70462152	BMNSQLFQWZYCNN-UHFFFAOYSA-N	445.273	3.200	30	40	IGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1	102524785	HSFRLIBWHLLFOZ-PGVNHDJNSA-N	436.487	3.155	30	40	IGEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)n1	102748532	WYGAZFORSXUEEO-SELCWUDQSA-N	449.338	3.384	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1C	226048994	JTWILCCKJHHICA-GOSISDBHSA-N	427.526	3.109	30	40	IGEB	
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	408819878	YQIQQIWBKFBNBD-MHWRWJLKSA-N	427.800	3.479	30	40	IGEB	
NC(=O)COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br	409225542	PLNYTRHJDSCSDN-UHFFFAOYSA-N	445.313	3.014	30	40	IGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(C(=O)O)cc1	409353233	IJGVISCDKMRDFC-UHFFFAOYSA-N	445.431	3.270	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	9579558	ZFVGUCVRBQWITA-HEBPFEOISA-N	438.933	3.323	30	40	IGEB	
Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1	13893624	ZIGBEENSXYZRST-WQLSENKSSA-N	427.301	3.299	30	40	IGEB	
N#Cc1ccc(CN2CCN(C(=O)CNC(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1	25638084	DYTQVQUKIKWYHR-UHFFFAOYSA-N	438.531	3.299	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCOC)cc1OC	102531038	KGOBHLBNGWNWEJ-MRJHHRETSA-N	425.481	3.470	30	40	IGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1	102749108	YWGYWQQWNDAYTC-LFVOPCPISA-N	429.904	3.117	30	40	IGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)ccc1OCC#N	409207925	CRHPQXRREWXBPN-HIXWQLQUSA-N	429.498	3.035	30	40	IGEB	
COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@@H]21	2332314	FROGISDDCMUVBR-VCHRRKICSA-N	447.447	3.243	30	40	IGEB	
CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C#N)cc2F)cc1	5945937	HNYXLLNCFCVHTA-UHFFFAOYSA-N	429.502	3.047	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCCC2)n(C[C@H]2CCCO2)c1C	9257489	TUVUZXXHOKGXHL-QGZVFWFLSA-N	443.577	3.378	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccc(F)cc1	9412957	FCJWTIBCSFVXDF-MRJHHRETSA-N	442.462	3.109	30	40	IGEB	
N#Cc1ccsc1NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O	12593696	QPUMXFSOUNKXEG-HSZRJFAPSA-N	430.489	3.248	30	40	IGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl)C1CC1	15894490	KROTXHSGEACMDF-QLTQQZPISA-N	449.779	3.114	30	40	IGEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O	19291158	HKECGJDOEXUAQE-HSZRJFAPSA-N	428.536	3.416	30	40	IGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	21351908	GAGFHEFLSLDETO-VGOFMYFVSA-N	442.497	3.498	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)cc1	32502600	JWGIVHXZASZMKP-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)c1	32507412	FMPYNKJFIODCRP-FZVFMAQTSA-N	432.542	3.287	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102511284	UNAYECOZXJQFRL-WOOAAIBNSA-N	426.425	3.062	30	40	IGEB	
Cc1c(N/N=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C	105018539	VTYHRDRVBDCQAO-WPWMEQJKSA-N	442.401	3.433	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1	225707273	HHCQNVJJAWFKKT-CYBMUJFWSA-N	444.991	3.261	30	40	IGEB	
N#Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O	2653066	ZHGNSUYJQOKPBU-UHFFFAOYSA-N	443.390	3.293	30	40	IGEB	
N=C(N)N/N=C(/CCN1CCCC1)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	5824346	XGQSYUAFOQZKLH-VFGJUVTHSA-N	447.539	3.346	30	40	IGEB	
COc1ccccc1CCN1C(=O)[C@](NC(C)=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	9187589	JMGPQLXNBCSIBP-NRFANRHFSA-N	438.446	3.160	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)O)c(OC)c1	13454265	RSBCTAZYOOYJAC-FQEVSTJZSA-N	443.427	3.286	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)c1	32507165	MNNGDKSADCKIOW-ANUZPMASSA-N	428.579	3.456	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	102674809	PAJRKAGTNUDLCR-JFOZHCFESA-N	438.933	3.323	30	40	IGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O	102857461	NETUDRZANOYAKQ-BXAQKGHLSA-N	429.494	3.453	30	40	IGEB	
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N/c1ccc(OC)cc1	409239923	OLTPLDWXFYRZSR-DBPHPPTCSA-N	441.509	3.192	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1	1004059	WWZRLHJOXWLXET-UHFFFAOYSA-N	429.567	3.105	30	40	IGEB	
COc1cc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	9581036	XZAFSOGSPXWRSD-IVMUMDBHSA-N	446.978	3.005	30	40	IGEB	
O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	14237606	JDNYCWOCRKVKJZ-UHFFFAOYSA-N	439.537	3.248	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(O)c1	20309702	OFWFQBGUTVTLLK-FQEVSTJZSA-N	428.460	3.070	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)c1	32505585	DQGZEPUSGNVRBZ-OLRZEJHZSA-N	436.505	3.117	30	40	IGEB	
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)CC2)c1	61991217	SGDNDBSJHXDOKR-WCQONYCWSA-N	440.584	3.344	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1	100455323	REFDZHCGTSWCNY-HOGKFDNTSA-N	447.491	3.412	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2Cc2cccnc2)cc1	102740753	LELAYCJAXFHOQB-JBCNATCCSA-N	432.480	3.062	30	40	IGEB	
COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225637464	NGYYHPALEMLBEG-DXIQSLLYSA-N	431.510	3.097	30	40	IGEB	
COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1	408791890	DWRNNMVWSJRMNN-QDGHFPKDSA-N	426.450	3.170	30	40	IGEB	
CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1	3287283	OFVCCSDPCSVBBN-GOSISDBHSA-N	445.928	3.245	30	40	IGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1	20562048	LWPJFHKWOYSMKW-KIOZCILKSA-N	427.497	3.347	30	40	IGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634568	BYZIFROOJHTJRV-GGNAOWBESA-N	431.377	3.097	30	40	IGEB	
Cc1oc(C(=O)Nc2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	38489361	WQHLMHBUQBWWON-RYUDHWBXSA-N	437.905	3.163	30	40	IGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc(Br)c1OC	59401575	MLQKZCIXYIZSCK-GIJQJNRQSA-N	433.711	3.432	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	102883923	WQJZWLKBMKRALW-HOGKFDNTSA-N	438.499	3.278	30	40	IGEB	
COC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1C	408586907	CYWRGLVSSRYQAD-ZPSPNUJBSA-N	443.503	3.268	30	40	IGEB	
COC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	13682049	VOMDRGLSKFXXKV-FMQZQXMHSA-N	447.237	3.484	30	40	IGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1	16736546	LXQXGAVRELDAKH-VMMLISQSSA-N	436.483	3.136	30	40	IGEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2cnccn2)C1	19015842	RPPUOKMTQQXVEG-SANMLTNESA-N	441.535	3.306	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1	100455328	REFDZHCGTSWCNY-MOBKVPTQSA-N	447.491	3.412	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(C(=O)OC)ccc21	100874201	FQOXJFGOQUMKBD-FCQUAONHSA-N	442.493	3.442	30	40	IGEB	
C=CCOC(=O)[C@@H]1[C@H]2NC(=S)N(Cc3ccc4c(c3)OCO4)[C@@]1(C)Oc1ccccc12	106549956	QAYYWZOQCSSFSR-JTAQYXEDSA-N	438.505	3.301	30	40	IGEB	
Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C	6142532	YIWBXQIKNRAXBV-ROBZNLLGSA-N	448.552	3.020	30	40	IGEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O	9243051	YJAVOVSZSFJKKQ-UHFFFAOYSA-N	429.480	3.417	30	40	IGEB	
N#Cc1cc(C(=O)c2ccccc2OCC(=O)NCc2cccs2)cn(C2CC2)c1=O	12860515	ZJHKMCCYIORELX-UHFFFAOYSA-N	433.489	3.043	30	40	IGEB	
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2c(C)noc2C)C1	19579807	OOVYKMOYBZEBLU-AREMUKBSSA-N	442.519	3.178	30	40	IGEB	
COc1cc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC(C)=O	30713861	WWLODXODGMPGBX-OYKKKHCWSA-N	431.920	3.434	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32634536	HRSFXQVMWYCGEP-WBWGMUNBSA-N	431.377	3.097	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)n(C2CCCCC2)c1C	35361675	KNUHKHTUTOLDPV-UHFFFAOYSA-N	437.544	3.471	30	40	IGEB	
O=[N+]([O-])c1ccc(N/N=C2/C=C/C(=N/Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)nc1	104364338	HTDOIGBCVLANHK-BOYKQRMESA-N	430.384	3.495	30	40	IGEB	
CCOC(=O)c1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1	408742934	UHHLSURNIGDXPK-CNPYVQQSSA-N	429.885	3.283	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)cc1Cl	409215173	XWMDLPDZRUGSRZ-YVLHZVERSA-N	430.869	3.298	30	40	IGEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(N)=O	409401584	DJAAUIDRFVCQDE-UHFFFAOYSA-N	442.475	3.209	30	40	IGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3C(C)C)C2=O	524730953	DKHIUXSBESTWME-RUYXUOGBSA-N	433.888	3.326	30	40	IGEB	biogenic
COC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1	1355030	GCUFAIHBTNYTFV-UHFFFAOYSA-N	435.461	3.395	30	40	IGEB	
COc1ccc(CCNC[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)cc1OC	4028629	UJHAAYVZZJWJTB-BRDBSOAYSA-N	429.557	3.361	30	40	IGEB	biogenic
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1	8443000	HQDWQWUYEGISSY-IBGZPJMESA-N	434.452	3.334	30	40	IGEB	
COc1cc(OC)c(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	9488315	PWLTVUOCYDOUHY-SFVRMOQCSA-N	446.978	3.005	30	40	IGEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C[C@@H](C)O1	13785525	CSGMGQHZWLTNJH-QWFCFKBJSA-N	429.524	3.209	30	40	IGEB	
C=C(C)CN1C(=O)[C@]2(N[C@@H](C)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21	15319956	CKBGXXAFTSIZQL-ULYLSQCDSA-N	435.911	3.256	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)cc1	32507173	SVSDCAUJDDLJLA-ANUZPMASSA-N	428.579	3.456	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1cnn(CC)c1	36631379	UOPOIIOPBNLFCK-UHFFFAOYSA-N	440.529	3.240	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC	102721503	QHHRXBGWJGHALY-JBCNATCCSA-N	425.481	3.470	30	40	IGEB	
C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1	216871317	GYNGNKYVDGMWMP-UHFFFAOYSA-N	449.960	3.093	30	40	IGEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1	409069302	MIKVYHMTIICCNM-UYRXBGFRSA-N	440.908	3.500	30	40	IGEB	
N#Cc1c(SCC(=O)Nc2cccc(Br)c2)sc2c(O)nc(=O)[nH]c12	13568746	IWJCMWWLXDSFTM-UHFFFAOYSA-N	437.300	3.055	30	40	IGEB	
CCOC(=O)[C@@H](Nc1ccc(C)cc1)[C@@]1(O)OC(c2ccc(Br)cc2)=CC1=O	16682182	LEOQLRLOUHIZHD-CTNGQTDRSA-N	446.297	3.430	30	40	IGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1	19897770	NGLYRQGVSHDDGJ-FQEVSTJZSA-N	442.899	3.251	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1Cl	20233659	NTJJQXOVEHFXBA-IBGZPJMESA-N	429.904	3.274	30	40	IGEB	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1	32910342	NXQSGZUENJSGBT-GOSISDBHSA-N	435.885	3.194	30	40	IGEB	
CC(=O)c1sc(NC(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)c(C#N)c1C	34895294	HCLPDLIKAUUTQQ-UHFFFAOYSA-N	446.282	3.061	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)s1	225017686	KIISHRWQKUOAQZ-UHFFFAOYSA-N	436.943	3.013	30	40	IGEB	
CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)CC1	226086892	QJQOPTBNDOTYHT-UHFFFAOYSA-N	427.526	3.191	30	40	IGEB	
Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408966386	MLYZRAAYWWQXTL-XKZIYDEJSA-N	427.555	3.062	30	40	IGEB	
COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc([N+](=O)[O-])c1O	409126922	PSELQDXXRMVUJX-ZSOIEALJSA-N	433.829	3.363	30	40	IGEB	
COc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(OCC#N)cc3)SC2=S)cc1	409351802	ZGRHVIABFFVTBT-ATVHPVEESA-N	425.491	3.144	30	40	IGEB	
C#CCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21	6733279	VNEZLWWMNFSDNW-UHFFFAOYSA-N	432.303	3.464	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1cn(C)c2ccccc12	9095933	NLJPLBQUDAPQHA-UHFFFAOYSA-N	435.509	3.454	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1	9311887	DEJRQYPWCOMPOK-OYHNWAKOSA-N	436.508	3.301	30	40	IGEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)n1ncnc1N2	18198307	LOVNLQFATJFHPC-OVWNDWIMSA-N	437.437	3.392	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccccc2F)cc1OC	18199090	JXZRHFQEQXYFML-YEJXKQKISA-N	435.459	3.432	30	40	IGEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc(F)c(Br)c2)c2ccccc21	18201204	XBGBOYJIUKFYKC-ZDUSSCGKSA-N	440.228	3.130	30	40	IGEB	
CCOc1cc2ccccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	23697409	UGCHLMGLLODYMA-UHFFFAOYSA-N	449.532	3.257	30	40	IGEB	
COc1ccc(C(=O)C[n+]2nn(-c3ccccc3)c(O)c2C(=O)Nc2ccccc2)cc1	33431887	SJOCJGTXMCPTBE-UHFFFAOYSA-O	429.456	3.009	30	40	IGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NC[C@@H]1CCCO1	36627779	DOERHUPTEJISRJ-KRWDZBQOSA-N	430.530	3.369	30	40	IGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)Cc2csc(-c3ccccn3)n2)CC1	40080508	QHKQWEAKZJLFRR-UHFFFAOYSA-N	446.492	3.216	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	101313777	ZFVGUCVRBQWITA-XWGOGYMWSA-N	438.933	3.323	30	40	IGEB	
C=CCOc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	1868274	NXZNVRLVACCXMF-SFHVURJKSA-N	425.481	3.428	30	40	IGEB	
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccccc1F	2623273	FOOYNKREWVCCNK-UHFFFAOYSA-N	426.473	3.407	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	35402094	SHYUYFLURHUERK-CYFNAFFESA-N	427.497	3.261	30	40	IGEB	
CCN1C(=O)[C@H]([C@@H](O)c2cc(OC)ccc2OC)S/C1=N/c1ccc(C(=O)OC)cc1	100289812	CWFZYOJXNPBBSO-DGMLXKACSA-N	444.509	3.175	30	40	IGEB	
COc1cc2c(cc1OC)N1CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C1NC2=O	101238778	WMZSCZGCVQXRFC-UHFFFAOYSA-N	437.452	3.468	30	40	IGEB	
COc1ccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	102664860	HFHKJXTVHMBVMB-LPDJZZSPSA-N	444.578	3.320	30	40	IGEB	
COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@]13C	119216951	ZMXBEHBNPUZDNE-KMUXNDRZSA-N	448.556	3.423	30	40	IGEB	
N#Cc1ccnc(O[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c1	575613046	NZFVIGGWPDAASE-GFCCVEGCSA-N	428.333	3.009	30	40	IGEB	
Cc1nc(Nc2nc(C(=O)NCc3ccco3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585293763	LXJHECYQXIZFFL-OAHLLOKOSA-N	437.529	3.211	30	40	IGEB	
CCOC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1	6194872	DNUUDIFJKUBJDE-NRFANRHFSA-N	433.460	3.370	30	40	IGEB	
CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	8974664	MGTNOYDBZMEPFS-MDXMNTSKSA-N	436.477	3.233	30	40	IGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCCOc2c(Cl)cccc2Cl)c1	13015827	AEUOJPUMQIHGQV-UHFFFAOYSA-N	428.293	3.141	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1cccnc1	16734261	LRKSMHYUOZZCLS-NRFANRHFSA-N	439.512	3.019	30	40	IGEB	
N#CCCN(C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl)c1ccccc1F	21181509	YBSRCFDIEAPYNP-QGZVFWFLSA-N	446.866	3.069	30	40	IGEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101300008	LXPASGDRIXDLRW-NJOYMBDGSA-N	435.615	3.324	30	40	IGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2)s1	102567952	WACJXJUFNOIHKA-SELCWUDQSA-N	435.461	3.244	30	40	IGEB	
O=C1C(CC2=C(N3CCOCC3)c3ccccc3C2=O)=C(N2CCOCC2)c2ccccc21	226760636	PBQUXMNBCCMIKS-UHFFFAOYSA-N	442.515	3.256	30	40	IGEB	
COC(=O)[C@@H]1C[C@H]2O[C@]23[C@H]2CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]13C	254558615	NXTSPHOCELLCKP-LWEMYQERSA-N	448.556	3.423	30	40	IGEB	
CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CCO)/C(=N/c3ccccc3)S2)cc1	6500819	IDWCIXQEGUDTLW-MAVBTGMRSA-N	427.526	3.428	30	40	IGEB	
COc1ccc(-c2cc(C(=O)Nc3cccc(C#N)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1	11996900	ZTXKXYVTCCXUSI-SFHVURJKSA-N	436.493	3.042	30	40	IGEB	
C[C@H](O)Cc1nnc(SCC(=O)Nc2c(C#N)c3c(c4c2CCCC4)CCCC3)n1C	12401839	CJFUEUWXFFFMRH-AWEZNQCLSA-N	439.585	3.098	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)n(-c2cccc(F)c2)c1C	36451063	PZDNMMLNXBCHJC-UHFFFAOYSA-N	449.486	3.094	30	40	IGEB	
COc1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)cc1	100354190	QWUYHKLQPOUBPK-HKOYGPOVSA-N	443.569	3.457	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	102596923	WLOFSCXKPNRHFK-KDAGDKNYSA-N	442.606	3.349	30	40	IGEB	
CCOC(=O)Cc1csc(N/N=C2/S/C(=C\Nc3ccccc3)C(=O)N2CC)n1	104303306	YFRHPTRPLZLDBS-JSUPVPMWSA-N	431.543	3.480	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245228875	IBBIXDSASPZANK-NCMMCDALSA-N	439.002	3.168	30	40	IGEB	
Cc1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1	408537875	XWACOGFDKPELTK-HNNXBMFYSA-N	447.232	3.201	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1C#N	408908916	FAMQYSJFJFZWIY-YBFXNURJSA-N	447.516	3.131	30	40	IGEB	
C#CCN1C(=O)S/C(=C\c2cc(I)c(OCC)c(OC)c2)C1=O	409040199	FWFNBYAHYGFHDB-LCYFTJDESA-N	443.262	3.368	30	40	IGEB	
Cc1nc(Sc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[N+](=O)[O-])n[nH]1	409196116	XCJBYPFOYGTUAE-CAOOACKPSA-N	444.389	3.435	30	40	IGEB	
CCN(CC)c1ccc(/C=C/C(=O)c2c(O)[nH]c(=O)n(CCc3ccccc3)c2=O)cc1	9235241	SXJRCWXORBRSOF-NTCAYCPXSA-N	433.508	3.227	30	40	IGEB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1Cl	12887286	KHCFEZVIHJNWFZ-UHFFFAOYSA-N	433.917	3.260	30	40	IGEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16740955	IUZPBOJUXOUSIR-UATTUIESSA-N	446.394	3.346	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2ccc(OCCCC)cc2)sc2cc(S(N)(=O)=O)ccc21	100874635	AEYKRCJGEUNBLI-LNVKXUELSA-N	445.566	3.456	30	40	IGEB	
CCc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102518955	PSRAYGWNWYPRBO-JBCNATCCSA-N	440.565	3.455	30	40	IGEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccccc2)NC1=O)Nc1ccc(Br)cc1	8741862	GVNMYDUTZACUMU-PZUDMAOCSA-N	431.315	3.399	30	40	IGEB	
O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1	8768358	SSQDRLUMCXFCFE-ROUKRRSUSA-N	428.510	3.041	30	40	IGEB	
C=CCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)nnc1-c1cccnc1	10196330	OMERMOOKYRFNSQ-OAHLLOKOSA-N	437.525	3.267	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1cccs1	100973126	IYACNANUHVXNGP-AOMYARPXSA-N	437.568	3.094	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1Cl	102541849	GLYIHIGMVUINKA-LFVOPCPISA-N	432.879	3.471	30	40	IGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccnc3)ccc2O1	102549374	DIAXDLJRKHQXKY-NZXCCLHUSA-N	444.491	3.114	30	40	IGEB	
COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2C[C@H](OC(C)=O)[C@]13C	119178631	NXTSPHOCELLCKP-HDKFFAIXSA-N	448.556	3.423	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccccc1	409348162	RVCNPXVKWVWLMS-ZDUSSCGKSA-N	428.543	3.142	30	40	IGEB	
COc1ccccc1CNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC#N)N2C1=O	2967343	DKIWQSGELAWETE-SFHVURJKSA-N	447.520	3.007	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)o1	9007635	AZMNLHGMGBERAU-JBCNATCCSA-N	436.464	3.088	30	40	IGEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	9177763	ZIXKAQVGUOOHMX-GROYHEBESA-N	430.800	3.145	30	40	IGEB	
O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	9488259	KHORGSUJGCWIGA-NCCQTLTRSA-N	438.590	3.436	30	40	IGEB	
C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccccc2)S1	13424212	YKTGNORZOCKCFV-RUDKWAFVSA-N	438.509	3.340	30	40	IGEB	
Cc1cc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)ccc1Br	16741040	UKCZSPGUSQBVOM-BCHHYXHLSA-N	431.377	3.015	30	40	IGEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1	18198964	MAFAHPUQYNPURB-OYHNWAKOSA-N	447.495	3.302	30	40	IGEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OC	33694449	BXCZWPXNVPZYHW-IDUWFGFVSA-N	428.186	3.058	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCCN(C)C)c1	102751933	CYRWZWNCTFNACN-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
CC(C)C(=O)[C@@H](C#N)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	103503243	WZWXDEOTCSYELS-CQSZACIVSA-N	430.448	3.040	30	40	IGEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(N)=O	409303355	HAXZODZJGKWQRW-UHFFFAOYSA-N	434.496	3.199	30	40	IGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1	3094401	ZFCPJDRDHQPZSO-HXUWFJFHSA-N	427.497	3.267	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)cc1	32502597	JWGIVHXZASZMKP-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101301023	PPDRJLDYGLREHR-XWGOGYMWSA-N	438.933	3.323	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318196	QEFUTVMADZPDBZ-SJYAKKJOSA-N	432.542	3.287	30	40	IGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1	102528291	QCBDFFOWWRGMFN-PGVNHDJNSA-N	436.487	3.155	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1Cl	260717814	PTBBOQCENQAUEC-INIZCTEOSA-N	447.944	3.454	30	40	IGEB	
CCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1	409014518	PZOFBKYUKRGUMQ-UCQKPKSFSA-N	440.525	3.379	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2C)cc1	2137109	BIVZATJBPIXLNZ-UHFFFAOYSA-N	429.567	3.485	30	40	IGEB	
COc1ccc(OC)c(/N=C(\O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1	3328739	OQNMNYQPDYSHHW-UHFFFAOYSA-N	441.889	3.352	30	40	IGEB	
CCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2ccc(C=O)cc2)cc1	8435139	QVFDDYXVWSQTAS-SSDVNMTOSA-N	431.412	3.192	30	40	IGEB	
CCOC(=O)Cc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)n1Cc1ccccc1	12849001	NUZUOQRCYRTHJW-INIZCTEOSA-N	449.536	3.423	30	40	IGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc3c(c2)OCO3)c1	85412702	IPQJFEYXQULYNQ-DYESRHJHSA-N	437.448	3.181	30	40	IGEB	
COc1cc(OC)c(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310086	PWLTVUOCYDOUHY-UHGMBUMLSA-N	446.978	3.005	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1C	102691882	NXLCKPUIZVEMAJ-MOBKVPTQSA-N	438.524	3.386	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)s1	223281411	PERULZVVUOIUTC-LBPRGKRZSA-N	442.588	3.008	30	40	IGEB	
NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1	254625726	ZNSVGYQTWKGMAU-ZPTLUBALSA-N	437.521	3.334	30	40	IGEB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ccc(C#N)cc1	4839662	FZWCHBPYKHBXCG-UHFFFAOYSA-N	425.485	3.210	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	9059028	XSALPOSTKRJCBU-IOGQSSPCSA-N	434.970	3.180	30	40	IGEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]	12807049	QXOJDYZEGCQAMO-UHFFFAOYSA-N	433.386	3.232	30	40	IGEB	
CCOc1ccc(/N=C(/NC)S[C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1	100567276	KFDSDNHIFORTEB-KRWDZBQOSA-N	427.482	3.056	30	40	IGEB	
CCOc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)ccc1O	102330249	NRCVAIQLJPYLIJ-LJQANCHMSA-N	436.512	3.429	30	40	IGEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3cc(Br)ccc3OC)C2=O)cc1	408534021	KTNKGUUGOHWMNX-CQSZACIVSA-N	446.257	3.068	30	40	IGEB	
C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl	408565388	KFHAVQQAVYNMCO-DEXHYYOUSA-N	437.883	3.407	30	40	IGEB	
COc1ccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)cc1[N+](=O)[O-]	408730633	GSKDREZFFOHRBU-HAHDFKILSA-N	448.487	3.390	30	40	IGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1	409296235	HNJDDEGMSHYRSR-UHFFFAOYSA-N	427.302	3.186	30	40	IGEB	
Cc1ccc(NC(=O)COc2ccccc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409407292	SZLIOOJWBRQNPQ-BSWISCRUSA-N	429.476	3.154	30	40	IGEB	
COc1ccc(OC)c(N/C(=N\c2nc(C)cc(C)n2)NS(=O)(=O)c2ccccc2)c1	9239903	ZMRGPUXQJVEKID-UHFFFAOYSA-N	441.513	3.189	30	40	IGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cnn1-c1ccccc1	9275664	MEHNLUFNFXEUTA-NRFANRHFSA-N	434.496	3.304	30	40	IGEB	
C[C@@H]1[C@@H](NC(=O)c2ccccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@@H]12	20467187	RTXZKZCUIGOAGT-OAVMLCATSA-N	440.588	3.011	30	40	IGEB	biogenic,in-vitro
CC1=C[C@@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	30882074	VHZDDGSFSDUION-FKBYEOEOSA-N	439.556	3.400	30	40	IGEB	biogenic,in-vitro
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c1	6101544	FSDJZZZQHXKRDN-VXLYETTFSA-N	433.833	3.295	30	40	IGEB	
CC/N=C1/S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1CC	8437467	RJOSPGSEPJDNOH-XESANNGCSA-N	437.587	3.328	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(F)cc1	8743855	QSIPKDXSRGZAMJ-JBCNATCCSA-N	442.462	3.109	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1	8801795	BXIVPWPUYVLVEQ-DEDYPNTBSA-N	434.474	3.190	30	40	IGEB	
CCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC	9661882	KLRJHFWMRKVPDS-KGENOOAVSA-N	448.501	3.233	30	40	IGEB	
O=C(/C=C/c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12749008	VOELPDQCWDWCLD-XCVCLJGOSA-N	436.327	3.366	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	20029655	HHULAEIXIAWCMI-IBGZPJMESA-N	440.408	3.047	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2ccc(F)cc2)CC1	25538750	LWTISULQXFPVOY-NRFANRHFSA-N	441.528	3.462	30	40	IGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)c1	101313512	RGJMVOIOSLTJAC-MOBKVPTQSA-N	436.508	3.243	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1	102873163	DGCXCOCYWZWAAS-MOBKVPTQSA-N	438.524	3.466	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC	102884361	NCOZXJHXMORKJA-JBCNATCCSA-N	425.481	3.470	30	40	IGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)O)[C@@H]2c2ccc(Br)cc2)cc1	9110586	WVBVGWCGUVSEIL-QGZVFWFLSA-N	430.254	3.420	30	40	IGEB	
Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c(C#N)c1C	20836544	PNHSYLSZRAZNJK-STQMWFEESA-N	433.555	3.287	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)NC[C@H](c3cccc(OC)c3)N3CCCC3)cc2C1=O	32988473	PGTCCYJXJWMJLW-JOCHJYFZSA-N	433.508	3.044	30	40	IGEB	
Cc1ccc(S(=O)(=O)N(C)C[C@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	40143011	MTSCOOMLFWFSST-SFHVURJKSA-N	436.533	3.426	30	40	IGEB	
CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@H](C)[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1	253504040	CNIWQELMLPUFOS-YDHVAWFQSA-N	434.529	3.358	30	40	IGEB	biogenic,in-vitro
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1	9046448	UPVLRPQBCKTSIB-OAQYLSRUSA-N	432.524	3.481	30	40	IGEB	
C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CC[C@@H](C)C3	9764319	IRPQPAPFAOUKHK-GFCCVEGCSA-N	448.614	3.485	30	40	IGEB	
COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(CCCN(C)C)c3ncn2n1	13592847	VBLRUTCDQMQXCQ-DHRITJCHSA-N	435.532	3.207	30	40	IGEB	
COc1cccc(/C=C2\SC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)c1O	17222422	CLNIRWFKRUWELS-RZFZWBDTSA-N	439.470	3.288	30	40	IGEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)N[C@@H](C)c1ccc(F)c(F)c1	24993380	PLTUMTVFHATACS-LFVRLGFBSA-N	425.435	3.307	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32506744	UCOVUKAETNHLKD-BHQQRDBZSA-N	431.377	3.097	30	40	IGEB	
COc1ccc(S(=O)(=O)/N=C(\O)c2cccc(I)c2)cc1OC	61110791	WHBLMVDOFLAWJT-UHFFFAOYSA-N	447.250	3.002	30	40	IGEB	
COC(=O)/C(=N\NC(C)(C)C)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C	104290971	VHXVWBKGQZDMRE-ATAOFQGQSA-N	449.935	3.225	30	40	IGEB	
CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1	253504036	CNIWQELMLPUFOS-NRHBKJQHSA-N	434.529	3.358	30	40	IGEB	biogenic,in-vitro
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)O)c(OC)c1	13424156	GBUNSNJEKDKDFP-FQEVSTJZSA-N	425.437	3.065	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1OC	20233023	PTTUVMQGZCTRRS-IBGZPJMESA-N	430.526	3.295	30	40	IGEB	
C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)NCCSCc1ccccc1C#N	28724779	BDCGNBFFLXOICS-SFHVURJKSA-N	434.569	3.181	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	102867002	DHIPGHSQGIAZDJ-MRJHHRETSA-N	441.480	3.256	30	40	IGEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(OC)c1OC	106755786	GSJKNYPUVIOEQI-AQTBWJFISA-N	430.526	3.481	30	40	IGEB	
C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1	222525194	YTOFMTTYIIALFU-LJQANCHMSA-N	433.486	3.343	30	40	IGEB	
C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1	408704100	XLXQOULMXWSUIW-UHFFFAOYSA-N	436.917	3.178	30	40	IGEB	
O=[N+]([O-])c1cc(/C=N/N=c2nc(O)c3ccccc3n2-c2ccccc2)c(O)c([N+](=O)[O-])c1	408731617	MIYZQNHJTIVEGZ-WSDLNYQXSA-N	446.379	3.188	30	40	IGEB	
C#CCN1C(=O)S/C(=C/c2cc(I)c(O)c(OCC)c2)C1=O	409049195	VNWNRMQCXYRIKC-XYOKQWHBSA-N	429.235	3.065	30	40	IGEB	
Cc1ccccc1NC(=O)COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409401925	CMNWIOGEBMRBGT-HTUUBCJYSA-N	429.476	3.154	30	40	IGEB	
CC1([C@]2(O)CC[C@@H]3[C@H]4C[C@@H]5O[C@@]56CC5(CC[C@@]6(C)[C@H]4CC[C@]32C)OCCO5)OCCO1	1570001125	DJFFGYOVKDHICP-PDQZLYSZSA-N	434.573	3.398	30	40	IGEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccs2)s1	8845839	QBCJJILILSZGKL-MRXNPFEDSA-N	441.490	3.462	30	40	IGEB	
CCOC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccn2)C2=C1C(=O)CC(C)(C)C2	17364043	KYWBNGMXGUKDQG-IBGZPJMESA-N	425.407	3.114	30	40	IGEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(=O)n(CCOc2ccccc2)n1	24507561	GVNWMRGKQJSHIC-UHFFFAOYSA-N	441.409	3.123	30	40	IGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1nccs1	101224812	VDKWIIGZMCYUDY-LYLVPTPKSA-N	444.538	3.466	30	40	IGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccnc3)ccc2O1	102549368	DIAXDLJRKHQXKY-JZFJIDBXSA-N	444.491	3.114	30	40	IGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccncc3)ccc2O1	102606012	MEZILQQFCOEEBK-NZXCCLHUSA-N	444.491	3.114	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)NCCCOCC)cc1)S(=O)(=O)c1ccc(OC)cc1	224484461	PFMRJZSOZMAEIP-UHFFFAOYSA-N	446.569	3.229	30	40	IGEB	
COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl	409355179	CBIOAZOWULBVJP-SNVBAGLBSA-N	436.251	3.231	30	40	IGEB	
COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)O)S2)cc1OCc1ccccc1Cl	8683266	UDKPBBQVEDZQNJ-MMXTWKRJSA-N	447.900	3.324	30	40	IGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C=C/c1ccccc1)n2Cc1ccc(Cl)cc1	8809485	DCFBZCZBUVNWLJ-FKORGFIESA-N	434.887	3.236	30	40	IGEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309656	ISENVSQBVQMUBI-LCJLFDQKSA-N	426.869	3.370	30	40	IGEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OC)=C(C)N2	9781771	WIJCNLMUOHHSEO-MRXNPFEDSA-N	429.498	3.070	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)C(=O)N1CCC(Cc2ccccc2)CC1	32776262	ZDSXIJBOSDWJMV-LJQANCHMSA-N	449.551	3.209	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)s1	225241537	ICNFPLSMDGIYCH-CYBMUJFWSA-N	426.589	3.226	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccccc1OC	409345693	IWQVLZSSNDRIGB-UHFFFAOYSA-N	437.525	3.134	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1cc2ccccc2o1	703028	DLMAZBSGNLWFRS-JOCHJYFZSA-N	448.475	3.049	30	40	IGEB	
CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1O	4756482	GBBMLLHMKIJPFA-XQNSMLJCSA-N	425.537	3.403	30	40	IGEB	
COc1cc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)cc(Br)c1O	8781245	SJIMRISOPJWQEX-AWQFTUOYSA-N	427.262	3.439	30	40	IGEB	
C=CCSc1nnc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1	9128100	FSVMQQZWJHGEGQ-UHFFFAOYSA-N	438.600	3.172	30	40	IGEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C[C@@H](C)O1	13785530	CSGMGQHZWLTNJH-NSHGMRRFSA-N	429.524	3.209	30	40	IGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1	36393549	HMBIQQYOYIOAIV-UHFFFAOYSA-N	445.880	3.023	30	40	IGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(=O)n(CCOc2ccccc2)n1	40051064	CRFYYNAIFJHSEY-UHFFFAOYSA-N	436.471	3.369	30	40	IGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(O)c3)ccc2O1	102513363	XMFMLDHMIUKMHT-CBLITQMPSA-N	436.508	3.089	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)c1	102860992	LDQZVSPZCXEOTR-HFEWCJDKSA-N	448.523	3.025	30	40	IGEB	
Cc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccc(I)c3)C2=O)cc1	408530783	FVAIGPZZIHVMRE-OAHLLOKOSA-N	447.232	3.201	30	40	IGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O	409292672	FMLYNRMGYKJUJR-UHFFFAOYSA-N	430.258	3.284	30	40	IGEB	
N#CC1(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)CCCCC1	8630058	TUXAXJBCNIVGKN-UHFFFAOYSA-N	433.917	3.170	30	40	IGEB	
COc1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCC3)n2C[C@H]2CCCO2)cc1	8923925	WIWLFAWFXCDISE-GOSISDBHSA-N	441.557	3.177	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1OCC	9177670	LDWZDGNRGPFZQT-NHFXJNLRSA-N	428.485	3.060	30	40	IGEB	
C#CCOc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC	9471296	RMBBCNWRPLYLLF-BOPFTXTBSA-N	441.306	3.240	30	40	IGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccc([N+](=O)[O-])cc1	20309185	YEWVJSQDPBZIGQ-GOSISDBHSA-N	445.859	3.094	30	40	IGEB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2)cc1	2652074	HUZPCAIIBSNDAN-UHFFFAOYSA-N	449.488	3.463	30	40	IGEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3ccccc3[N+](=O)[O-])nc(N3CCOCC3)n2)c1	8456346	RBRLQNMMYDEHQF-OEAKJJBVSA-N	448.487	3.423	30	40	IGEB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c1C	9963856	GAOGSVCBMOZXKY-AWEZNQCLSA-N	425.441	3.089	30	40	IGEB	
CCOC(=O)[C@@H]1CSCCN1CC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1	31580674	RDPIDUGBSBLELX-IBGZPJMESA-N	444.532	3.024	30	40	IGEB	
COc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c2c1	32070123	CZNWIXVLRIYQOL-HSZRJFAPSA-N	445.523	3.270	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)c1	32503746	KCBRRIXWYJZPRB-RRQHQGNBSA-N	448.997	3.488	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	32507710	LNHPHTYDUOWPGL-RPKKRIRMSA-N	430.979	3.386	30	40	IGEB	
C=CCn1c2cc(C)sc2c2cnn(CC(=O)NCCc3nc4ccccc4[nH]3)c(=O)c21	57729426	CMCCJXWBQWPMBG-UHFFFAOYSA-N	446.536	3.142	30	40	IGEB	
NC[C@@H](O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100237336	BVTUUDLPKOHAOV-RXMQYKEDSA-N	437.196	3.452	30	40	IGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	101315714	UWUPQDRXUCGASN-LFCDXNAJSA-N	436.477	3.233	30	40	IGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1	102532588	DABGGQMICBQXKG-ASBZNUFUSA-N	438.915	3.279	30	40	IGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1	169693390	LWPJFHKWOYSMKW-JGAQIPAXSA-N	427.497	3.347	30	40	IGEB	
COC1(OC)OC2=C(C(=O)c3ccccc32)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(OC)OC	8445494	BXHRHPNMMHDNQK-GOSISDBHSA-N	427.409	3.252	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n(Cc2ccco2)c1C	9871501	DBMKLZHNEQEWNA-UHFFFAOYSA-N	449.496	3.030	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)NC1=S	9907604	CNROWBZKNBNYLT-UDWIEESQSA-N	426.501	3.374	30	40	IGEB	
COc1cccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	15890523	GGSJWWGIRCWMOF-DQBSXFRDSA-N	436.599	3.263	30	40	IGEB	
Cc1c(/N=C/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	100290532	GBGPDZVGOVSGGZ-RYQLWAFASA-N	428.496	3.387	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1	102926839	NMKGYWFBAAPMQE-LFVOPCPISA-N	430.526	3.139	30	40	IGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	138619842	NUEUSWJQNPLUQC-LTBCBRHQSA-N	445.512	3.171	30	40	IGEB	
C=CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1	225881642	DZBSEARMHJNSKY-UHFFFAOYSA-N	430.511	3.464	30	40	IGEB	
COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](CC(C)C)C(=O)O)ccc3C2=O)cc1	8876342	GNLFRONJKXMUMA-GWJWUGQSSA-N	439.464	3.306	30	40	IGEB	biogenic
O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	9580776	CTKMAAWMUCIHRG-AWBIDYJKSA-N	438.933	3.323	30	40	IGEB	
O=[N+]([O-])c1cccc(/C=N/N(CCc2ccncc2)C2=NS(=O)(=O)c3ccccc32)c1	59417247	UOANJLRXZCVYAM-HZHRSRAPSA-N	435.465	3.018	30	40	IGEB	
C=CCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cn[nH]c3)c2)cc1OC	78992491	QIMUWBKQFHWTCH-UHFFFAOYSA-N	428.470	3.036	30	40	IGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1	102737684	LPKSOHBYQSWQKJ-LFVOPCPISA-N	430.936	3.064	30	40	IGEB	
CCC[C@H](/C(O)=N/C(C)(C)C)N(C[C@@H]1CCCO1)C(=O)c1snc(C(=N)O)c1N	4161171	QOWYTCQJABJKBW-NWDGAFQWSA-N	425.555	3.154	30	40	IGEB	
COC(=O)C(C(=O)CSc1nnc(C)n1-c1ccccc1C)=C1Nc2ccccc2N1	10245917	KZPVBOXVCUOOPF-UHFFFAOYSA-N	435.509	3.468	30	40	IGEB	
CCOC(=O)[C@H](Nc1ccc(C)cc1)[C@@]1(O)OC(c2ccc(Br)cc2)=CC1=O	16682183	LEOQLRLOUHIZHD-FPOVZHCZSA-N	446.297	3.430	30	40	IGEB	
CC(C)(C)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1	19370937	DEXHXASOJYTRII-KQWNVCNZSA-N	436.552	3.416	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32506469	AOWDKYVYDJVQCT-OHXNRXLASA-N	449.367	3.236	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32634543	ISSPUGAKZFMAQC-KRGDBVFUSA-N	431.377	3.241	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	35880442	URANUTUBYNJBMT-MMACOIQUSA-N	440.540	3.319	30	40	IGEB	
C=CCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57427993	QYXQEJBKNCCGEN-NRFANRHFSA-N	440.551	3.251	30	40	IGEB	
COc1ccc(/C=N/N2C(=O)CN(C(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1OC	58883754	RDZAGRCNIMUUQC-HPTBBYBNSA-N	427.501	3.306	30	40	IGEB	
Cc1c(C(=O)N[C@@H](C)C(C)C)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2	71889517	RLISXELSWZSEQH-INIZCTEOSA-N	429.528	3.179	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c(OC)c1	102746506	AWIRZBYWBJHNGP-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O	409107470	VVGCIMKJZXTNHW-AWNIVKPZSA-N	428.260	3.143	30	40	IGEB	
Cn1c(-c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc(C#N)c(C#N)nc23)nc2ccccc21	937432	XGAWDOQHGSORRQ-UHFFFAOYSA-N	448.446	3.088	30	40	IGEB	
CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3sccc3C#N)cc2C1=O	8824156	SODBLKCWIMABIU-UHFFFAOYSA-N	425.466	3.057	30	40	IGEB	
CCNC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O	13880244	ICDUGTHBRVRAGP-YQMDHOPXSA-N	429.473	3.212	30	40	IGEB	
C#CCN1C(=O)S/C(=C\c2cc(I)c(OC)c(OCC)c2)C1=O	13939718	YEIWESHXEHHSKT-LCYFTJDESA-N	443.262	3.368	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(F)cc2)cc1OC	18199082	UTTPWGNREPAOKY-LHSJRXKWSA-N	435.459	3.432	30	40	IGEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)c(OC)c1	22607057	LGVNRCNVILMCAV-LJQANCHMSA-N	436.512	3.342	30	40	IGEB	
N#Cc1cnn2c(O)cc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)nc12	40122865	VQTHFYWVAPDXRF-UHFFFAOYSA-N	429.465	3.499	30	40	IGEB	
N#Cc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc1	90607659	UXDDRXRDUCWJGQ-UHFFFAOYSA-N	427.404	3.084	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C	101310016	BGHJBKNYFRFPBZ-RPKWCFIFSA-N	444.578	3.156	30	40	IGEB	
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2c(Cl)cccc2Cl)c(=O)n1C	9059531	BAWJCASNEFJQMU-UHFFFAOYSA-N	447.326	3.024	30	40	IGEB	
Cc1c(C#N)c(NC(=O)COC(=O)COc2ccc(C#N)cc2)n(-c2ccccc2)c1C	10432804	RPMQHBWXWUJKTG-UHFFFAOYSA-N	428.448	3.398	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	17160654	IKJPAHXDBXPQKY-HXUWFJFHSA-N	441.480	3.246	30	40	IGEB	
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	19904655	UWQXFUDIOHFJCB-SFHVURJKSA-N	429.812	3.122	30	40	IGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32634570	BYZIFROOJHTJRV-QJGXAYKQSA-N	431.377	3.097	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32635128	LGSZJGNNXVBJIU-GGNAOWBESA-N	431.377	3.241	30	40	IGEB	
C#CCOc1ccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc1OC	72393121	JPPJGYMBJJSHMI-HXUWFJFHSA-N	430.508	3.232	30	40	IGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccnc2)s1	102666791	FWQNXORLGXICFD-JJWPQVRESA-N	434.477	3.191	30	40	IGEB	
C#CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409292051	FODRVAWIPLRDAS-UHFFFAOYSA-N	441.241	3.270	30	40	IGEB	
C=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O	9519024	VCKWEFILRJRTMD-UHFFFAOYSA-N	429.480	3.417	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	9579864	WJBPHUWCJZLMQO-HEBPFEOISA-N	438.933	3.323	30	40	IGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3)n2)n(Cc2ccc(F)cc2)c1C	9665611	FFWXSNQRUJZVSQ-UHFFFAOYSA-N	429.459	3.456	30	40	IGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(Cl)cc2)cc1	11914286	XXJXEZYAVZKITL-PKOBYXMFSA-N	445.924	3.414	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32507463	DTGZUNLNPXBBPU-ZWTLYLSISA-N	438.933	3.323	30	40	IGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2cc(-c3ccc(Cl)cc3)no2)c1	32885763	IQFJIMZZMUZGPY-UHFFFAOYSA-N	430.869	3.264	30	40	IGEB	
N#CCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1	64985359	KHYDROSLFRWIPT-QFIPXVFZSA-N	433.489	3.348	30	40	IGEB	
C=CCn1c(SCCN2C(=O)CS/C2=C/C(=O)OCC)nnc1-c1ccccc1	96889620	FKKQYTYELCBTMW-GHRIWEEISA-N	430.555	3.203	30	40	IGEB	
C=CCn1cc(CN2[C@H]3CC[C@H]2CC(O)(Cn2nc(C)ccc2=O)C3)c2ccc(F)cc21	100737929	KGROOVCAWUGKPI-SFTDATJTSA-N	436.531	3.390	30	40	IGEB	
C=CCOc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1	225805501	BJJAMZUDYNSWSS-UHFFFAOYSA-N	430.511	3.464	30	40	IGEB	
C=CCN1C(=O)N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C1=O	409126131	MZWNCZGBYIFFOJ-NTEUORMPSA-N	440.368	3.383	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NC1CCCCC1	409342471	FFMQDPTXNUAJGF-UHFFFAOYSA-N	427.574	3.244	30	40	IGEB	
Fc1c(F)c(F)c(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(F)c1F	9296450	FVMLDEVWLFLJOD-PGGKNCGUSA-N	427.381	3.214	30	40	IGEB	
CN(C)c1ccc(N2/C(=N/C(=O)c3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9422298	LJGXNRLGHZKEHM-XCJAOTHZSA-N	449.985	3.321	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1ccccc1	11913902	BPJLXYBELWTWCA-WMZOPIPTSA-N	431.897	3.105	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccnc3)ccc2O1	13110710	QVBYWDGEQKGMRN-ZHRRBRCNSA-N	444.491	3.270	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(OC)c1	13732777	COBNZBSSLCZRCM-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21	17083401	MENDEFZKJXBBIA-IBGZPJMESA-N	431.242	3.351	30	40	IGEB	
Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc1	19861565	UJDRHTMJZZCKID-JOCHJYFZSA-N	432.524	3.481	30	40	IGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21	24192920	NYFPXCHTVWKKOK-SANMLTNESA-N	447.535	3.046	30	40	IGEB	
CCc1ccccc1-n1cnnc1SC/C(O)=N/S(=O)(=O)c1ccccc1[N+](=O)[O-]	40129691	UCMFWKDAGXBDME-UHFFFAOYSA-N	447.498	3.175	30	40	IGEB	
COc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	108168503	WKVRPAHGAQHEGW-UWVJOHFNSA-N	444.200	3.265	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1OC	222350795	HURXVZKVZVQDDY-MQNVSOOGSA-N	445.313	3.243	30	40	IGEB	
C#CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409305374	MUGDZSSRWUQLJT-UHFFFAOYSA-N	441.241	3.270	30	40	IGEB	
CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)c3ccc(C#N)cc3)nc2c1	6498527	DSMKNTXHXCZVJK-UHFFFAOYSA-N	428.539	3.488	30	40	IGEB	
C=CCn1c(SCC(=O)NC(=O)NC2CCCCC2)nc2cc(Cl)ccc2c1=O	8707383	YJPOMQAXMBFBHK-UHFFFAOYSA-N	434.949	3.487	30	40	IGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)cc1	12781952	RFMSBGSSKWYLAL-UHFFFAOYSA-N	440.550	3.492	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-]	35898394	YVIYASXQOCHWKN-LWLIDHTLSA-N	442.468	3.161	30	40	IGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OC	8985745	TWSLEUPJDUCVJU-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
CC(C)(C)c1nc2ccc(NC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cc2[nH]1	12520154	KYDPBCAQBCTZOQ-UHFFFAOYSA-N	425.514	3.305	30	40	IGEB	
COc1ccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	13557269	QOEXACSQKLJJPO-ZSBAHVMLSA-N	436.599	3.263	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccncc1	26770195	PHVGNXAOJQFIFA-OPAMFIHVSA-N	435.524	3.325	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	33412859	ICCKMRSNHSVWQU-QAPCUYQASA-N	445.564	3.320	30	40	IGEB	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(C)c3)CC2)cc1	40121814	WPIPSBJUNUXEIU-UHFFFAOYSA-N	428.558	3.156	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1	102884292	BJLXQHBNIQQMBE-WOOAAIBNSA-N	429.856	3.179	30	40	IGEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCC(=O)O	2155726	CDMICGRXOKMQRL-NAXWDIBWSA-N	442.449	3.091	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccs1	4766701	OPNOQFNEPIKROC-WSXQUGQNSA-N	447.553	3.329	30	40	IGEB	
CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)C1	8318917	GIQMBZLBGSPKFI-QGZVFWFLSA-N	426.492	3.319	30	40	IGEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)c1	9275491	WRVPXPJVWXQKQG-NRFANRHFSA-N	448.523	3.100	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)cc1	9360887	VRCUXWVDTMISMK-MOBKVPTQSA-N	435.524	3.410	30	40	IGEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	9383633	UWUPQDRXUCGASN-XCHJWAFTSA-N	436.477	3.233	30	40	IGEB	
C[C@H](NC(=O)CSc1sc2c(O)nc(=O)[nH]c2c1C#N)C12CC3CC(CC(C3)C1)C2	12401773	YFPYYIPFCOJKNR-SFPBSYBQSA-N	444.582	3.375	30	40	IGEB	
CC(C)(C)NC(=O)CCN(/N=C/c1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc21	19645492	OMYWVVUCCFBLLT-OEAKJJBVSA-N	446.960	3.430	30	40	IGEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O	32859557	MTVYEVLAOZMMIT-HXUWFJFHSA-N	442.269	3.059	30	40	IGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	101310880	DWWXGYLQGHMSGU-OOADYSHXSA-N	436.942	3.020	30	40	IGEB	
Cc1ccc(NC(=O)CN2C[C@H](C)S/C2=N/c2cccc(S(=O)(=O)N(C)C)c2)cc1	108940519	IKZILZUMKWGGRM-CQLPTELBSA-N	446.598	3.309	30	40	IGEB	
Cc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccccc3I)C2=O)c1	408530285	DVAXVHFWHSDHES-ZDUSSCGKSA-N	447.232	3.201	30	40	IGEB	
O=C(O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409404811	MEFUSZVJCNDWGR-UHFFFAOYSA-N	444.403	3.317	30	40	IGEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(\C)Nc3cccc(O)c3)C(=O)[C@@]12C	604406187	YBGHXVILHIBBCW-AOAINSGISA-N	435.432	3.386	30	40	IGEB	biogenic
CCc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9353669	MNCYELKXKVYGLX-AYWGPLOBSA-N	434.536	3.311	30	40	IGEB	
COc1ccc(/C=N\n2c(C)nc3c([nH]c4ccc(Br)cc43)c2=O)cc1CO	33352017	BXQLWIQBCBFFGS-AFPJDJCSSA-N	441.285	3.332	30	40	IGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccnc2)s1	102591625	FWQNXORLGXICFD-NJPPWEETSA-N	434.477	3.191	30	40	IGEB	
CC(C)N1CCN(CC#CCOC2CCN(c3nc4ccccc4cc3C#N)CC2)CC1	1889149080	WQXHALOCAOXFMH-UHFFFAOYSA-N	431.584	3.121	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	9453188	PPDRJLDYGLREHR-RKRZTECPSA-N	438.933	3.323	30	40	IGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1	20170995	PGAAKIUQRZMPJT-JOCHJYFZSA-N	436.508	3.400	30	40	IGEB	
N#CCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1	22476392	NOACMIVRBPAMES-AWEZNQCLSA-N	425.919	3.096	30	40	IGEB	
C#Cc1cccc(N(CC(=O)NC)C(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1	104023775	KOHANBGBTRKTLT-WZGNDQMWSA-N	429.358	3.481	30	40	IGEB	
CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1cccnc1	105793817	UHZYIGTXHHHRML-MBOBHEEDSA-N	443.485	3.369	30	40	IGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(I)cc1	408739613	DBMPODBICPTHAF-FVOVHSBVSA-N	449.273	3.058	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	702716	FGNDSBAYHWYTQB-FOIQADDNSA-N	427.453	3.363	30	40	IGEB	
CCOC(=O)C(OCC)(OCC)[C@H](c1ccccc1)[C@@H](C#N)S(=O)(=O)c1ccccc1	8445501	WABJAUWEWNPYAR-NHCUHLMSSA-N	445.537	3.469	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CC2)n(Cc2ccc(F)cc2)c1C	13112635	PDGFMICDOZCJKQ-UHFFFAOYSA-N	425.493	3.216	30	40	IGEB	
COc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1O	18198431	LTJCANYACNBBEB-WNSKOXEYSA-N	448.479	3.425	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c(O)c1	20309755	JBUPLMLKROEQCH-HXUWFJFHSA-N	428.460	3.070	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)c1	32507167	MNNGDKSADCKIOW-SFEJASTKSA-N	428.579	3.456	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)NC[C@@H](c3cccc(OC)c3)N3CCCC3)cc2C1=O	32988475	PGTCCYJXJWMJLW-QFIPXVFZSA-N	433.508	3.044	30	40	IGEB	
COC(=O)[C@@](O)(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)F	98042928	ZLYZQJBBIZFZCO-JTQLQIEISA-N	445.209	3.381	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(O)cc2)/C1=C(O)/C=C/c1ccccc1	102583809	WJLYSBACXGRQLS-OCCJZESGSA-N	448.519	3.092	30	40	IGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccnc3)ccc2O1	102651998	DIAXDLJRKHQXKY-MPFCKMIDSA-N	444.491	3.114	30	40	IGEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C1=O	409129685	VXKHFWTUOAFGRU-YLRSXTQRSA-N	425.510	3.159	30	40	IGEB	
O=C(COc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	9447472	DWWXGYLQGHMSGU-XZHYIPMRSA-N	436.942	3.020	30	40	IGEB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)OCCOc3ccc(C#N)cc3)cc2)CC1	14251819	VBWVASIBCMMXKW-UHFFFAOYSA-N	428.510	3.215	30	40	IGEB	
CC/N=C1\S[C@H](CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)C(=O)N1CC	16809798	PQWWHSYYGVQRLO-JTKIUVGSSA-N	437.587	3.472	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1	32508105	LNKNTNIXRUKPNA-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
C=CCOc1ccccc1CN1C[C@@H](C(=O)NC(C)(C)C)[C@@]2(Cc3ccccc3C(=O)N2)C1	72334516	NRPLCXKKMCBNTR-WXVAWEFUSA-N	447.579	3.323	30	40	IGEB	
C#CCOc1cc(F)ccc1NC(=O)[C@H](C)NC(=O)c1ccc(Br)s1	78875239	SSURXUGESALLEP-JTQLQIEISA-N	425.279	3.419	30	40	IGEB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[n+]2cccc(O)c2)c1	89969523	HNCNVWUKJJWKRP-UHFFFAOYSA-O	446.936	3.187	30	40	IGEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3cccc(OC)c3)n2)o1	223693889	SEYXTZIOAGTRKR-UHFFFAOYSA-N	426.454	3.190	30	40	IGEB	
Cc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccccc3I)C2=O)cc1	408538277	ZVMFECUWMWGIGI-ZDUSSCGKSA-N	447.232	3.201	30	40	IGEB	
Cc1cc(Nc2nc(C(=O)NCc3ccco3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585293585	JHRURNWZDGZLGA-HNNXBMFYSA-N	437.529	3.211	30	40	IGEB	
O=C(O)COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1	8695521	OJCSQXHLHADRFW-OEAKJJBVSA-N	433.472	3.125	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1OC	9008264	BIFULKWLSFJNHG-LFVOPCPISA-N	430.526	3.139	30	40	IGEB	
CC(C)n1ncc2c(C(=O)NCCCc3n[nH]c(N)c3C#N)cc(-c3ccccc3)nc21	9591758	QZCGCJDOSUGHQN-UHFFFAOYSA-N	428.500	3.219	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(F)cc2)cc1OC	18199084	UTTPWGNREPAOKY-SPLOXXLWSA-N	435.459	3.432	30	40	IGEB	
C=CCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	19015531	YKTXOTFUACGNSC-VWLOTQADSA-N	440.547	3.402	30	40	IGEB	
C=CCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1C(F)(F)F	21283130	BOCDKHHRQHMFKE-UHFFFAOYSA-N	442.415	3.250	30	40	IGEB	
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O	32912907	MPMRRABNKQOPRK-VOIUYBSRSA-N	447.495	3.493	30	40	IGEB	
CCOc1cc(/C(O)=N/S(=O)(=O)c2c(C)noc2C)ccc1OCc1ccncc1	40153183	WXARLFAEZNRCCD-UHFFFAOYSA-N	431.470	3.358	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1cccs1	100973128	VJPJYPMQIVRBAQ-AOMYARPXSA-N	437.568	3.094	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCCN(C)C)c1	102751934	CYRWZWNCTFNACN-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1cc2ccccc2o1	102881468	NYYQSEILCSGWPM-MRJHHRETSA-N	436.464	3.170	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccco1	102929301	NBPPVUKRJYCVFH-LFVOPCPISA-N	430.888	3.077	30	40	IGEB	
COC(=O)/C(=N/NC(C)(C)C)[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C	103012679	VHXVWBKGQZDMRE-YUWQHYHXSA-N	449.935	3.225	30	40	IGEB	
CC(C)N1C(=O)/C(=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c2ccccc21	409222350	CIIINYXVEMMBRG-VFCFBJKWSA-N	448.575	3.423	30	40	IGEB	
N#Cc1c(N)n(CCNC(=O)c2ccc(Br)cc2)c2nc3ccccc3nc12	2301397	HODBZTXUDKBCRH-UHFFFAOYSA-N	435.285	3.231	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1	6143743	DJEUTKPNWQUVMA-OAQYLSRUSA-N	432.480	3.345	30	40	IGEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	9292394	YVGYZAOBQLNPJB-JOCHJYFZSA-N	444.443	3.337	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	9510601	YWWNLTPTZDTSEL-YUMLTWSLSA-N	440.999	3.241	30	40	IGEB	
C[C@@H](C(=O)Nc1ccccc1C#N)N1C(=O)N[C@](C)(c2ccccc2Br)C1=O	9883529	ORGOIOFCEWFSKM-FKIZINRSSA-N	441.285	3.115	30	40	IGEB	
CC(C)CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1	12801633	WWQQGXNUKBQPOL-UHFFFAOYSA-N	449.536	3.221	30	40	IGEB	
COc1ccc(CCN2C(=O)C[C@H](C(=O)O)S/C2=N\c2cccc(F)c2)cc1OC	13551677	HNQUDNSXQIATOS-GLEDVZQVSA-N	432.473	3.492	30	40	IGEB	
O=[N+]([O-])c1cc2c(cc1/C=N\Nc1nc(Nc3ccccc3)nc(N3CCCC3)n1)OCO2	32929299	TXUYCLSGPCFZGT-UUYOSTAYSA-N	448.443	3.298	30	40	IGEB	
N#Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c1	57491979	QDAMKFQDPMGPEF-UHFFFAOYSA-N	436.880	3.378	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	102598220	HURABYDMRMGOGI-FZVFMAQTSA-N	432.542	3.450	30	40	IGEB	
C=CCSc1nnc(NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)s1	222873074	SCZYSULZLIKABD-UHFFFAOYSA-N	426.589	3.310	30	40	IGEB	
C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCC(=O)OC	408819782	RVFUEAWGZQMKFE-JYRVWZFOSA-N	426.288	3.396	30	40	IGEB	
Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)cc1	409239330	PLCDTPPDMWLUMO-ZHZULCJRSA-N	437.521	3.124	30	40	IGEB	
CCOC(=O)c1c(OCCOC(=O)c2cccc(C(F)(F)F)c2)noc1/N=C/N(C)C	8762712	MMVKZQHTGUPTCC-FOKLQQMPSA-N	443.378	3.327	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccccc1	11859588	BZGJRUJITMLHKG-SLNYWTKHSA-N	431.539	3.032	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)ccc2O1	13127173	XEYQQLDFDXCYJJ-QVKFZJNVSA-N	433.464	3.468	30	40	IGEB	
C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(OC)cc1	16091110	KRRJBAQXQGWFTA-UHFFFAOYSA-N	435.509	3.217	30	40	IGEB	
O=C1CS/C(=N/c2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)N1C[C@@H]1CCCO1	19644405	FMSCZZLRDRPWAU-HYKBBJGKSA-N	446.401	3.369	30	40	IGEB	
C[C@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C(=O)N(CCC#N)c1ccccc1	36204372	SCSXYCOSNZRDPN-KRWDZBQOSA-N	436.464	3.299	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-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	100231278	SBRDHGUGPWVQIN-YTRWYGAHSA-N	433.420	3.250	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100972647	QXAQWWQWYHUFON-OLRQPGBRSA-N	449.529	3.172	30	40	IGEB	
C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1	225925452	QQBXARUXUZTEIL-UHFFFAOYSA-N	435.582	3.453	30	40	IGEB	
CCOC(=O)c1nn(-c2cccc(OC)c2)c2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)n12	1016880	PSRHGUZNGSWPJV-UHFFFAOYSA-N	449.854	3.258	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	3636895	IUQTVIXPVFBHHM-YJYMSZOUSA-N	444.509	3.388	30	40	IGEB	
N#Cc1ccsc1NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12	9586445	TWTNSGRGQIABCF-UHFFFAOYSA-N	430.445	3.114	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)c1	32507171	MNNGDKSADCKIOW-SBONIWPVSA-N	428.579	3.456	30	40	IGEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(/C(O)=N/c3nnc4ccc(Cl)nn34)cc2)C1	32860463	UJAYTPSTXWWCJG-CHWSQXEVSA-N	448.936	3.081	30	40	IGEB	
COC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	408718825	ADMHOPMSDNOKIK-YKUCYRFJSA-N	437.451	3.223	30	40	IGEB	
COc1cc2nc(C)n(/N=C/c3cc(Br)cc(C)c3O)c(=O)c2cc1OC	1275574	BRMKZTODAYSATR-ZVBGSRNCSA-N	432.274	3.381	30	40	IGEB	
COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c1OCc1ccccc1Cl	8722309	CBZYPRFDLJDZBN-YJCKXXIQSA-N	447.900	3.324	30	40	IGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	8926774	ZYIZLPZQKOHULQ-IBGZPJMESA-N	441.411	3.055	30	40	IGEB	
Cc1ccc(S(=O)(=O)NC2=C([n+]3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)cc1	11851718	POGMHBYTYZTKFZ-UHFFFAOYSA-O	433.509	3.126	30	40	IGEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12992764	JSGSIHYWVZOWIQ-SFHVURJKSA-N	438.322	3.159	30	40	IGEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccc(O)c(OC)c3)c2c1	13533833	WPKYJECWTQLBJO-QFIPXVFZSA-N	436.464	3.418	30	40	IGEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc(O)c(OC)c3)c2c1	13533837	WPKYJECWTQLBJO-JOCHJYFZSA-N	436.464	3.418	30	40	IGEB	
COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O	15013297	AWTKRKZWZQHCAP-QNQNADBQSA-N	425.510	3.471	30	40	IGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)O)ccc1O	20082952	RHKVDFHYAOXOCH-LJQANCHMSA-N	445.855	3.497	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl)c1ccco1	20083767	FXOXYMJIPYFYPK-IBGZPJMESA-N	430.888	3.234	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)n(Cc2ccccc2)c1C	36451069	ZZSXRBUAGXUILF-UHFFFAOYSA-N	445.523	3.014	30	40	IGEB	
C=CCOc1cc(Br)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC	59139842	NSUBIQNZIQVMLD-UHFFFAOYSA-N	439.331	3.011	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	102878248	OESUMHLNCKGKKW-YDJIHCHBSA-N	441.480	3.089	30	40	IGEB	
COC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(Cl)cc3)c(=O)c2C#N)cc1	409194883	DVMFACQVXNVGTF-WCIBSUBMSA-N	435.823	3.413	30	40	IGEB	
CS(=O)(=O)c1cccc2sc(N3CCC[C@H](COc4cc(C#N)ccn4)C3)nc12	1888901192	PLCKXFAZQFFQRX-HNNXBMFYSA-N	428.539	3.262	30	40	IGEB	
CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12	2247352	BZKLOYYWKZJKTB-LGJNPRDNSA-N	432.484	3.380	30	40	IGEB	
Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	2383065	IVTWGJBKSVQXJI-RPPGKUMJSA-N	427.493	3.435	30	40	IGEB	
COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1	2418834	JXFSTXRUJNKKKL-VULFUBBASA-N	442.479	3.222	30	40	IGEB	
CCOC(=O)[C@]1(C)/C(=N\Nc2ccc(Br)cc2)C(=O)C(=O)N1c1ccccc1	8426689	OUMXCNAAIXNAJB-MCIDSYJDSA-N	444.285	3.155	30	40	IGEB	
Cc1ccc(Nc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1	8872636	VYOCLVTXQIJWGW-HYARGMPZSA-N	434.460	3.114	30	40	IGEB	
CC(/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)=C\c1ccccc1	8926002	BEAHDNYVRYHPQU-ZKSVZRDSSA-N	428.496	3.167	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccc2c(c1)OCO2	9290042	HNFYUEAXPNEWGT-UHFFFAOYSA-N	442.526	3.320	30	40	IGEB	
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)c1OC	13691071	SHXQHVUSGRRKBM-FQEVSTJZSA-N	448.479	3.217	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32507518	CVKAXZCHFNPHKI-WHFQQUSYSA-N	446.569	3.098	30	40	IGEB	
N#C[C@H](NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(Br)c1	89774389	PUHCSTHVELBCRW-HNNXBMFYSA-N	443.269	3.369	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102799621	KCDIHAAEUWWOHN-CEKHLOFYSA-N	438.436	3.204	30	40	IGEB	
O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102867103	WFULHAXYDVPAPD-MOBKVPTQSA-N	428.444	3.475	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3C)C2)[C@@]12C(=O)Nc1ccccc12	6545793	AIEFIJJVTZQOCU-PVPMGCCUSA-N	444.487	3.349	30	40	IGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3Cl)n2)n(C[C@H]2CCCO2)c1C	12930653	LYCBEQGKPDBODZ-OAHLLOKOSA-N	439.907	3.101	30	40	IGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Cl)c1	13691365	UHFFWPBAVXXKCH-IBGZPJMESA-N	430.936	3.220	30	40	IGEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccccc3I)CC2)cc1	15742264	RORVVFZLAGIBAH-UHFFFAOYSA-N	431.277	3.121	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccs1	16741541	MCKSJNKOYSIDFR-FQEVSTJZSA-N	442.537	3.439	30	40	IGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299133	BMTQJQDHCZXORC-OOADYSHXSA-N	436.942	3.020	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cccc2C)cc1	101309881	KWXYDDAOISRXCQ-WEIAAZMQSA-N	444.578	3.156	30	40	IGEB	
C#CCOc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409402881	GLRHSCBTPFPXLI-GVAFMPQTSA-N	433.689	3.256	30	40	IGEB	
CCOC(=O)C[n+]1ccc2cc(OC)c(OC)cc2c1Cc1ccc(OC)c(OC)c1	1562793	AWZDTSRWJQNOLE-UHFFFAOYSA-N	426.489	3.316	30	40	IGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1Cl)n2Cc1ccc(Cl)cc1	9111035	OARDDOZHDSFJTR-AUEPDCJTSA-N	443.294	3.224	30	40	IGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9556959	CLRUTHLCACBBNM-RUZDIDTESA-N	434.492	3.131	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	13557282	ZTRTTYJMSJAMGC-NCCQTLTRSA-N	448.997	3.222	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1	13567981	SHYUYFLURHUERK-VIZZQPHQSA-N	427.497	3.261	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	19015485	ROZJVLIYRZHZBC-HSZRJFAPSA-N	426.520	3.473	30	40	IGEB	
COc1ccccc1CN/N=C/c1cc(I)c(OC)c(OC)c1	20761460	AOUHDQOMCAMIAK-VXLYETTFSA-N	426.254	3.441	30	40	IGEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408535620	OHLOZSRSVXOJDD-AWEZNQCLSA-N	445.229	3.267	30	40	IGEB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	409408415	QKXMCEKALPBKRC-LATRNWQMSA-N	434.452	3.152	30	40	IGEB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1	910840	ARFGBDSTJQRUPC-PGAZUGQPSA-N	437.451	3.362	30	40	IGEB	biogenic
COc1ccc2c(c1)OC[C@H](/C(O)=N/S(=O)(=O)c1ccc(Br)s1)C2	64790627	WRPXLBYTJXXKAB-SNVBAGLBSA-N	432.317	3.416	30	40	IGEB	
N#Cc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)ccc1OCC(F)(F)F	84350222	QHBRACHLUHDSQU-QRTARXTBSA-N	442.463	3.164	30	40	IGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC	409306047	OEYUIPODCJMRML-UHFFFAOYSA-N	447.245	3.275	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1)c1cc2ccccc2o1	8743744	UYTFYWYFAFFTPV-QFIPXVFZSA-N	447.491	3.128	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)cc1	32507177	SVSDCAUJDDLJLA-LPDJZZSPSA-N	428.579	3.456	30	40	IGEB	
CC(C)[C@H](/N=C(\O)N1CCn2c1nc1ccccc12)/C(O)=N/[C@@H](Cc1ccccc1)C(=O)O	82059354	GGHRVVISWFYZNR-ICSRJNTNSA-N	449.511	3.447	30	40	IGEB	biogenic
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2cc(Cl)ccc2Cl)C1=O	100423259	FGZVWNASXGEFHN-KGENOOAVSA-N	437.268	3.160	30	40	IGEB	
O=C(O)c1cccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c1	409369335	BBDQQYZTGKCQST-WSDLNYQXSA-N	447.285	3.136	30	40	IGEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1	6134333	KMUQNAFRLBLMID-NRFANRHFSA-N	432.480	3.345	30	40	IGEB	
C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@H]2CCC)C1=O	9240861	IXRXHULXHKRONE-PGRDOPGGSA-N	428.489	3.177	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1cccc([N+](=O)[O-])c1	9302008	FHDZKCUJRQUGPO-GHNGSUTGSA-N	429.498	3.420	30	40	IGEB	
C=CCNc1nc(C(=O)OCC(=O)N(CCC)CC(=O)Nc2ccccc2C)cs1	10135458	FVCPJIIXZHDEHU-UHFFFAOYSA-N	430.530	3.084	30	40	IGEB	
N#Cc1ccsc1NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl	13109519	QTRXAEHELRLWBR-UHFFFAOYSA-N	433.898	3.400	30	40	IGEB	
COc1cccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)c1OC	22607067	ATSDFFSWAHCRML-SFHVURJKSA-N	436.512	3.342	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	33412864	ICCKMRSNHSVWQU-CRAIPNDOSA-N	445.564	3.320	30	40	IGEB	
CCC(CC)NC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C	71889525	PEMBPIYIHGKSCD-UHFFFAOYSA-N	429.528	3.324	30	40	IGEB	
COc1ccc2ccccc2c1/C=N/N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O	9034066	LBDNAYNMQZXGGC-LWVVSQLESA-N	438.487	3.459	30	40	IGEB	biogenic
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	9187866	DVKWCCFZAXRHPU-NCCQTLTRSA-N	432.542	3.450	30	40	IGEB	
COc1cc(-c2nnc(SCC(=O)[C@@H](C#N)c3nc(C)cs3)o2)cc(OC)c1OC	9244736	CHVOUFVLCXGHON-GFCCVEGCSA-N	446.510	3.496	30	40	IGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1	9333714	IXMVVMPFGGMFAX-FQEVSTJZSA-N	428.485	3.135	30	40	IGEB	
C[C@@H](O)Cc1nnc(SCC(=O)Nc2c(C#N)c3c(c4c2CCCC4)CCCC3)n1C	12401840	CJFUEUWXFFFMRH-CQSZACIVSA-N	439.585	3.098	30	40	IGEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NC[C@H]4CCCO4)o3)cc2)CC1	12421244	CXIYYOCFRIDBJQ-QGZVFWFLSA-N	430.530	3.225	30	40	IGEB	
C=CCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	19015475	UFNOIZXDIKLOFR-VWLOTQADSA-N	440.547	3.402	30	40	IGEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2cc[nH]n2)C1	19015770	WSGUMZKIPKLZQB-RUZDIDTESA-N	429.524	3.239	30	40	IGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCc2ccccc2)S1(=O)=O	20085733	FVVLNTPBGRSBHY-UHFFFAOYSA-N	442.537	3.130	30	40	IGEB	
C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2cnccn2)CC1	72345251	BQAGUAOVAHUHIS-UHFFFAOYSA-N	441.535	3.306	30	40	IGEB	
O=C(COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccc(F)cc1	409353839	SLTWFOZWTSCPHX-UHFFFAOYSA-N	432.411	3.141	30	40	IGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccccn1	1422875	CJQWKVCDYDFSDQ-AGRHKRQWSA-N	438.505	3.077	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCC2)n(Cc2ccco2)c1C	9714228	MPDHICFDLDGACA-UHFFFAOYSA-N	425.518	3.450	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)o2)CC1	9986959	CVNALRRTWIJSBJ-UHFFFAOYSA-N	449.532	3.284	30	40	IGEB	
CCOc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)sc2c1	12773781	SLTHMYZETOOQLE-UHFFFAOYSA-N	430.511	3.139	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)cc(OC)c1	16713497	NYDQZLIHNIOGPJ-NRFANRHFSA-N	441.480	3.327	30	40	IGEB	
CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(C#N)c1	25424720	NWZRQJGEYMZFTH-GOSISDBHSA-N	445.928	3.245	30	40	IGEB	
COc1cccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1	9222652	FLMLEDIYDLIYGF-AWEZNQCLSA-N	426.542	3.262	30	40	IGEB	
C[C@H](NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccc(F)cc1	13039805	LQUSDGAPKBCTNP-INIZCTEOSA-N	446.548	3.366	30	40	IGEB	
COc1ccccc1[C@@H]1C(C(=O)c2cc(Cl)ccc2O)=C(O)C(=O)N1CCN(C)C	20309170	ZTQLNSKCYQJULF-LJQANCHMSA-N	430.888	3.194	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32506743	UCOVUKAETNHLKD-PTTFWAKNSA-N	431.377	3.097	30	40	IGEB	
N#Cc1ccsc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	34875421	RYJLVQDGMLFOKH-UHFFFAOYSA-N	439.419	3.307	30	40	IGEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Br)cc1	101478505	WZDKYLVECSNLKX-SELCWUDQSA-N	443.297	3.007	30	40	IGEB	
C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1	222525039	ZMUADXSEEGYMBE-LJQANCHMSA-N	433.486	3.343	30	40	IGEB	
Cc1ccccc1NC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409408710	ZDCARUZYHLSUIU-HTUUBCJYSA-N	429.476	3.154	30	40	IGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)c1	791452	ZNMPFLBQWQKPDA-BUXKBTBVSA-N	431.872	3.316	30	40	IGEB	
CCCc1cc(=O)[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1	3947097	REZCGPLLFLJUPV-REZTVBANSA-N	430.100	3.399	30	40	IGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	9086332	JOOYMSQXXGQART-YJBOKZPZSA-N	427.478	3.292	30	40	IGEB	
COc1cc2[nH]c3c(=O)n(/N=C/c4ccc(Cl)cc4Cl)c(=O)[nH]c3c2cc1OC	9087435	DFOKREXAFGJHCU-GZIVZEMBSA-N	433.251	3.377	30	40	IGEB	
COc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(OC)c(F)c3)S2)cc1	13423983	UEEVZRJUSMLLGA-BGYGTFJPSA-N	444.488	3.183	30	40	IGEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1	13729011	YUMLCOQYPYVDHR-LJQANCHMSA-N	429.904	3.274	30	40	IGEB	
C=C1C[C@H]2[C@@H]3C[C@@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	96031689	QGTKFCDKMOWQCJ-CTBKMEKHSA-N	430.541	3.345	30	40	IGEB	in-vitro
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl)C1CC1	101060628	KROTXHSGEACMDF-PTTFWAKNSA-N	449.779	3.114	30	40	IGEB	
COc1ccc(/C(C)=N/NC(=N)S[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1	102128545	FVQLUXNDFFWJDK-ZMPUUUETSA-N	426.498	3.017	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1ccncc1	1036096	OZXLMGCZQJWTAR-UHFFFAOYSA-N	442.508	3.314	30	40	IGEB	
N/C(=N/N=C/c1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccccc2)C1=O	6565994	OGGMXGLCXSTGRE-FPQGOQEYSA-N	431.315	3.163	30	40	IGEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)[C@@H](C)SCC(=O)Nc2ccc(F)cc2)n1	9223920	ARYJKQNHLCCFNT-IUODEOHRSA-N	435.502	3.071	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(C#N)cc1	9662023	BUISEANPRQUORB-UHFFFAOYSA-N	443.525	3.149	30	40	IGEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](C)NC(=O)c1ccco1	12851350	LJQKKEMSGXMHCG-ZDUSSCGKSA-N	436.497	3.077	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2csc(-c3cccs3)n2)CC1	13108030	WZRVPPYZDWGHEF-UHFFFAOYSA-N	430.580	3.250	30	40	IGEB	
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)cc1	32502137	FFOVSIKOQGHYFD-XKZIYDEJSA-N	436.508	3.104	30	40	IGEB	
COC(=O)c1ccc(Cl)c(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1	408762597	LFVXLTARECQQCI-FIEDDBFWSA-N	429.885	3.201	30	40	IGEB	
COc1cc(CC(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc(OC)c1OC	10719089	MBHSNNISPMAPFT-UHFFFAOYSA-N	440.496	3.362	30	40	IGEB	
COC[C@H](C)n1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O	13135031	WDWMRXOCCQTQMK-JKSUJKDBSA-N	428.558	3.427	30	40	IGEB	
N#Cc1ccccc1NC(=O)CCN1CCN(C(=O)c2ccccc2C(F)(F)F)CC1	26609117	UHTXWRTVIZHTTM-UHFFFAOYSA-N	430.430	3.364	30	40	IGEB	
CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)C1	28637174	DLLJYCBQELJKHF-KRWDZBQOSA-N	426.492	3.319	30	40	IGEB	
O=C1NC(=Nc2ccccc2)S/C1=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12	408960573	GYKOZRWMZLOZSJ-STZFKDTASA-N	446.532	3.392	30	40	IGEB	
Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c(C#N)c(C)c1C	8708219	FMXLIRNBRZJAHG-UHFFFAOYSA-N	432.571	3.296	30	40	IGEB	
N#Cc1ccsc1NC(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O	12593691	QPUMXFSOUNKXEG-QHCPKHFHSA-N	430.489	3.248	30	40	IGEB	
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)N(CCC#N)c1ccccc1	49257944	SGSJWJWGRCKQGN-NRFANRHFSA-N	443.450	3.209	30	40	IGEB	
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccccc3)C2)cc1	4236144	NXWZMMUEYYJARY-GHTZIAJQSA-N	438.487	3.232	30	40	IGEB	biogenic,in-vitro
CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)ccc1O	6016479	QCKQJGORDHHCSC-HNNXBMFYSA-N	429.479	3.487	30	40	IGEB	
C[C@@H](OC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(C#N)c1	21414763	IZGIQXOZBDEBNN-OAHLLOKOSA-N	446.463	3.304	30	40	IGEB	
O=C(CN1CCCc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	21821735	SVGCOXWYJYVLNM-UHFFFAOYSA-N	440.569	3.329	30	40	IGEB	
C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1/C=N/Nc1nnn[nH]1	108925559	LBYWWIAYPJLGJE-HLACBESGSA-N	427.513	3.312	30	40	IGEB	
C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O	2103659	JHMLDJBQZDQSIH-NVMNQCDNSA-N	426.421	3.437	30	40	IGEB	biogenic
C=CC/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1	3241488	RUHWNZWCJGOJSC-ZREAOVPFSA-N	443.550	3.199	30	40	IGEB	
COc1cc(/C=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc(OC)c1OC	8404072	CCLXCWXFRKDOGJ-ZVHZXABRSA-N	437.504	3.022	30	40	IGEB	
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	15980272	BOXNILMXHBQYLO-PKNBQFBNSA-N	441.509	3.318	30	40	IGEB	
C=CCn1c(SCc2nc3ccccc3n2C(F)F)nnc1[C@H]1CCS(=O)(=O)C1	32901658	OUXSSMCSFMVLCR-LBPRGKRZSA-N	439.513	3.403	30	40	IGEB	
C#CCOc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1	43196953	YSWHPGYAPJLREH-UHFFFAOYSA-N	427.461	3.071	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102876320	JFOFLQVMKQPGCO-WOOAAIBNSA-N	426.425	3.062	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102878247	OESUMHLNCKGKKW-NHFXJNLRSA-N	441.480	3.089	30	40	IGEB	
CN(C)c1ncc(-c2ccc(Cl)c(C#N)c2)c([C@@H]2CCCN(C(=O)Cn3cccn3)C2)n1	257229382	FXWYIIPDMPPEAC-QGZVFWFLSA-N	449.946	3.337	30	40	IGEB	
COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-]	3356858	WWVXMUABZKQEKB-UHFFFAOYSA-N	435.396	3.331	30	40	IGEB	
N#Cc1c(N2CCN(CC(=O)N3CCCCC3)CC2)nc(-c2ccccc2)c2c1CCC2	6759541	PSBODHXXPXJZED-UHFFFAOYSA-N	429.568	3.243	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1	9232835	TZUGSPJKCJRAOQ-SFHVURJKSA-N	429.542	3.299	30	40	IGEB	
COc1ccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15890514	HFHKJXTVHMBVMB-VMDIXPSDSA-N	444.578	3.320	30	40	IGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(O)c2)cc(OC)c1OC	18198279	WMVSESVLZBCEHK-FPTDNZKUSA-N	448.479	3.425	30	40	IGEB	
C=C[C@H](CC(=O)OCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CCC)c1ccccc1	89955443	BTGNEQRZQLXURD-QGZVFWFLSA-N	438.528	3.500	30	40	IGEB	
O=C(COc1c(I)cc(Cl)c2cccnc12)/N=C1/NCCS1	95948217	WMRSYOOKAFBDEY-UHFFFAOYSA-N	447.685	3.091	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301927	NNTWBQMKOSSZPN-ANUZPMASSA-N	428.579	3.225	30	40	IGEB	
COc1ccccc1N1/C(=N\C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	102712719	CJZXTCPYFKOKRP-MVYQIASVSA-N	444.578	3.320	30	40	IGEB	
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	222536184	YXRPKIBHUKNKDB-GOSISDBHSA-N	430.486	3.153	30	40	IGEB	
N#Cc1ccccc1COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409410134	ZGGSESZGIUCVSI-WWLNLUSPSA-N	442.431	3.186	30	40	IGEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)n1	9254108	RBIIMYLRIZENNA-LBPRGKRZSA-N	440.432	3.294	30	40	IGEB	
CCOc1cccc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)c1OCC(=O)O	15229667	CLROJIZATQBJAV-RMORIDSASA-N	427.482	3.081	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1	102537760	FRCMVUZWKNADHU-NHFXJNLRSA-N	440.452	3.370	30	40	IGEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccnc1	170196681	OYBXCDBPMUWHMA-LJQANCHMSA-N	425.441	3.383	30	40	IGEB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C	3353652	AOLBZWHJOIRBJL-VQHVLOKHSA-N	440.452	3.159	30	40	IGEB	
COc1cc2c(cc1OC)/C(=C/C(=O)[C@H](CC(C)C)N1C(=O)c3ccccc3C1=O)NCC2	9129199	BHMZAONNAHJCSP-URBQWANRSA-N	448.519	3.470	30	40	IGEB	biogenic
FC(F)(F)c1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1	9296679	ATCYDLVNSQFSCG-ZVHZXABRSA-N	435.454	3.163	30	40	IGEB	
C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9665023	GZTXSLPHCCZARY-QWHCGFSZSA-N	432.575	3.173	30	40	IGEB	
O=C(C[C@H]1S/C(=N\N=C/c2ccccc2)NC1=O)Nc1ccc(Br)cc1	16711954	GVNMYDUTZACUMU-UWOKGBPVSA-N	431.315	3.399	30	40	IGEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1nc2cc(Cl)ccc2c(=O)[nH]1	23989867	IAFLCYMXHBHKNJ-UHFFFAOYSA-N	441.944	3.459	30	40	IGEB	
COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1	32579350	YLZAFMNZXIOSCD-OAHLLOKOSA-N	449.536	3.090	30	40	IGEB	
Cc1nc(-c2ccccn2)sc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35392707	OTSZDNKHYRCIEX-UHFFFAOYSA-N	441.538	3.236	30	40	IGEB	
CCCCOC(=O)c1cc(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)ccc1Cl	408599753	KEDYSWCSBBUUDK-UHFFFAOYSA-N	445.903	3.424	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(N(C)C)cc1	4761389	PLJHZMFDXTUSGY-UQIDSAAFSA-N	440.540	3.317	30	40	IGEB	
COC(=O)[C@H](/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(F)(F)F)cc1	8925767	XKRRCTTYJBRXIT-VYPBGABDSA-N	439.346	3.088	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)sc3Cl)CC2)cc1	10453077	WEEZRLKYRBDRFE-UHFFFAOYSA-N	430.338	3.073	30	40	IGEB	
C=CCOc1c(Br)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OC	13915339	BKRRMMPORPNWFG-KPKJPENVSA-N	444.328	3.308	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C#N)c(Cl)c3)C2)cc1	21589588	YMDHCVKWVIDRSL-HNNXBMFYSA-N	433.917	3.260	30	40	IGEB	
N#CCSc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1	36610904	BKPSPBHBIFDONE-PJQLUOCWSA-N	432.101	3.097	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	101317317	NEGZNXYYZBCJGG-FBILQTODSA-N	438.933	3.323	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccncc3)ccc2O1	13110730	XVROKXSANWHAFJ-AOMKIAJQSA-N	444.491	3.270	30	40	IGEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1	16152740	BSMAQLPCKVVJNN-HXUWFJFHSA-N	428.895	3.008	30	40	IGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	19643336	WLEWLUMILDYFEY-YHJVDBJQSA-N	445.487	3.018	30	40	IGEB	
CCN(CC)[C@H](CNC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)c1cccc(OC)c1	32802491	AYAMVXRSZGLZBH-RUZDIDTESA-N	449.599	3.477	30	40	IGEB	
Cc1cc(=O)c(C(=O)N[C@@](C)(C#N)CCOC(C)C)nn1-c1ccccc1C(F)(F)F	84072114	HWHAFCYXGNAOGI-HXUWFJFHSA-N	436.434	3.387	30	40	IGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	101219190	CYAHPZVAQUCMRJ-QCLNCQLRSA-N	443.550	3.199	30	40	IGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	102858993	FDCNCQSJGZCGHF-GROYHEBESA-N	444.513	3.042	30	40	IGEB	
COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2C[C@H](OC(C)=O)[C@]13C	119178886	NXTSPHOCELLCKP-HSXOJQPASA-N	448.556	3.423	30	40	IGEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	222672795	OARNWEHUXXYXLQ-UHFFFAOYSA-N	446.525	3.208	30	40	IGEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2C[C@H]1CCCO1	9431985	QCZAAXOJSXQNJL-AKJBCIBTSA-N	442.471	3.204	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccs2)/C1=C(O)/C=C/c1ccco1	102706780	DDVVKUUTRNNUGI-QTHPFAOPSA-N	428.510	3.041	30	40	IGEB	
COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2C[C@H](OC(C)=O)[C@]13C	119178744	NXTSPHOCELLCKP-NGMWMUMGSA-N	448.556	3.423	30	40	IGEB	
Cc1cc(N2CCOCC2)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409293050	GWJNTOWCIPSQDX-UHFFFAOYSA-N	441.329	3.495	30	40	IGEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1	4312844	BVULMRCHWRULCZ-NRFANRHFSA-N	428.554	3.147	30	40	IGEB	
C=CCc1cccc(CNc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)c1O	6088721	FPXFXSWXGHFHIL-UHFFFAOYSA-N	426.498	3.332	30	40	IGEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2cc(OC)ccc2OC)c2cc(Br)ccc21	9594444	PPIOENKZOMXZLG-OAQYLSRUSA-N	446.297	3.460	30	40	IGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@H]1CCS(=O)(=O)C1	12801140	ZSVYIWRIQMZNNZ-OLZOCXBDSA-N	440.978	3.139	30	40	IGEB	
C=CCc1ccc(OC[C@@H](O)Cn2nnc(-c3ccc(Br)cc3)n2)c(OC)c1	12950514	ROYUGIVIEXVIJX-KRWDZBQOSA-N	445.317	3.280	30	40	IGEB	
C=CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1c(C)cc(C)cc1C	13114323	PEJGBJVBTZOWOZ-UHFFFAOYSA-N	430.526	3.214	30	40	IGEB	
CN([C@@](C)(C#N)Cn1cc(Br)cn1)S(=O)(=O)c1ccc2c(c1)CCCC2	95944047	JQZDCKZFBCMFQS-SFHVURJKSA-N	437.363	3.127	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2ccc(N(CC)CC)cc2)sc2cc(S(N)(=O)=O)ccc21	100874865	ZQXOYZRZJWYQKI-LNVKXUELSA-N	444.582	3.124	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(OC)c1	409332873	SJEMHPXUSPACDU-UHFFFAOYSA-N	437.525	3.134	30	40	IGEB	
NC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409401108	CETPNPYSYIKWIP-UHFFFAOYSA-N	432.867	3.463	30	40	IGEB	
COCCCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11859601	APNNGLXBUYYPSN-HGRLKPHYSA-N	446.550	3.393	30	40	IGEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)cc1	13120661	IZGBVRKGBGNFSL-UHFFFAOYSA-N	436.519	3.309	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccncc1	20310256	HLXOBJAEZQYIAB-OAQYLSRUSA-N	439.512	3.106	30	40	IGEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	23805164	ITCUNKYUOLFRFB-INIZCTEOSA-N	440.853	3.187	30	40	IGEB	
N#Cc1c(CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cn2ccccc12	32871597	CVPWTLWZQDMLSR-UHFFFAOYSA-N	432.908	3.110	30	40	IGEB	
O=C(c1ccccc1)N1CCN(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	95117257	YKUUIQUNZPNCGG-OAQYLSRUSA-N	441.531	3.255	30	40	IGEB	
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3ccccc3)o2)n1	2733928	WFDZRSPNCBDHSL-SSDVNMTOSA-N	438.469	3.065	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1	9471246	MCZFEYGYCKFITL-LJQANCHMSA-N	429.856	3.336	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F	20219314	IEGAXJLXQHDSFR-NRFANRHFSA-N	440.471	3.127	30	40	IGEB	
N#Cc1cccnc1N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1	32095714	YJYZLYKFTIZUAE-GOSISDBHSA-N	440.301	3.145	30	40	IGEB	
CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	34779372	BMCQMVFGOVHVNG-DXBANJRESA-N	432.557	3.133	30	40	IGEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)NC[C@H](c1ccc(Cl)cc1)N1CCOCC1	58169159	FYXVLZDUEZRSOX-JOCHJYFZSA-N	443.979	3.189	30	40	IGEB	
C=CCn1c(=N)c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3cccc(C)c3nc21	101114114	XIEORAQCZSZAMN-UHFFFAOYSA-N	433.899	3.206	30	40	IGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1	102532594	DABGGQMICBQXKG-QOJBNDRUSA-N	438.915	3.279	30	40	IGEB	
CC(=O)Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)c1	408764907	UEXFIMLHCOVYRT-AYIBLLACSA-N	437.451	3.362	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1OC	791420	LGGSEHVURWPJQZ-BUXKBTBVSA-N	431.872	3.316	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1	2064984	XIOVRPASDWBGJG-LWVPEANGSA-N	441.509	3.462	30	40	IGEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)Cc1nc2ccccc2c(=O)[nH]1	13598174	WCHJZPFCRIENAQ-CQSZACIVSA-N	435.553	3.442	30	40	IGEB	
Cc1cc(Br)oc1C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N	58356822	FXSJHTVMQYUNJW-UHFFFAOYSA-N	428.290	3.353	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)o1	102523306	PGUOPVXREOPWFT-ASBZNUFUSA-N	436.512	3.226	30	40	IGEB	
COC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409286376	YLZOHVGSIDLNJH-GFCCVEGCSA-N	444.285	3.290	30	40	IGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)ccc1O	9086179	WITJIGOLJYTFQQ-HXUWFJFHSA-N	427.453	3.024	30	40	IGEB	
CCOc1ccc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC1	9462219	NUPALWZWCKLJLZ-MRXNPFEDSA-N	443.525	3.147	30	40	IGEB	
COc1cc(OC)c(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	9488311	PWLTVUOCYDOUHY-WNORWMENSA-N	446.978	3.005	30	40	IGEB	
C=CCNC(=O)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1	9491615	MYCGYFCXBNULNJ-UHFFFAOYSA-N	429.433	3.177	30	40	IGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3	12808795	KKWWLMCIKXQTCE-VOIUYBSRSA-N	438.528	3.113	30	40	IGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(Br)c1	14186284	ZZLUHBAQSJZRHV-UHFFFAOYSA-N	425.304	3.174	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1	33936479	GORDACQYQHJFRY-MJWYBRSISA-N	427.497	3.261	30	40	IGEB	
C[C@H]1CC[C@H]2[C@H](CN3CCN(c4ccccc4F)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103541314	UDPFOMKNYCYJOB-YOMSZIJBSA-N	428.548	3.473	30	40	IGEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218176715	NFUUGIVSNKMTLZ-CMKODMSKSA-N	433.869	3.081	30	40	IGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1	9452690	RVFJTAGKELLEKQ-RXUIDFICSA-N	442.562	3.277	30	40	IGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2	9972516	XKMMENKHTMZVRY-OAHLLOKOSA-N	433.430	3.303	30	40	IGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1	102511423	XGOSUXVFOGVFHW-HOGKFDNTSA-N	448.498	3.303	30	40	IGEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F	102881997	QVXBGKORVYTIPD-GHNGSUTGSA-N	428.372	3.020	30	40	IGEB	
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	224816984	KVUQCYKMHHVXHI-UHFFFAOYSA-N	435.498	3.027	30	40	IGEB	
Cc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(I)cc3)C2=O)c1	408533815	KTMHWWVQQKTUBX-OAHLLOKOSA-N	447.232	3.201	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1	2494183	PLDDALKMGUWGPV-UHFFFAOYSA-N	430.511	3.413	30	40	IGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1	9042039	MAMKWZAUMUCZPL-HXUWFJFHSA-N	436.487	3.230	30	40	IGEB	
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	12879759	RGGRYYMGMOCEKP-MULHXMNMSA-N	432.561	3.274	30	40	IGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c1C	13692615	CZQRRBSHYFNHDY-SFHVURJKSA-N	445.541	3.010	30	40	IGEB	
C=CCN1C(=S)N[C@@H](c2cc(Br)c(O)c(OCC)c2)C(C(=O)OC)=C1C	13915734	IYJUMNITGMOYBC-HNNXBMFYSA-N	441.347	3.418	30	40	IGEB	
N#C[C@@H](c1ccccc1)[C@H]1CCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1	72305319	ITQDBEGMFYSHLZ-RBUKOAKNSA-N	433.480	3.393	30	40	IGEB	
COc1cc(/C(O)=N/S(=O)(=O)c2cncc(Br)c2)cc(Cl)c1OC	95377468	ZDOLLASZYNXBKB-UHFFFAOYSA-N	435.683	3.208	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1	102500916	NFDNMZIQTIRFPY-SELCWUDQSA-N	429.542	3.142	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1OC	409214867	ZLBSQGHPXRAXMO-CCNLRRDASA-N	428.510	3.145	30	40	IGEB	
CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(OCC(=O)O)c1	1531385017	RFLAPWPWXUZJLE-CVKSISIWSA-N	442.475	3.475	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@H](COc3ncccc3C(F)(F)F)C2)cc1	1775969877	PWCRVIIFINPFNH-HNNXBMFYSA-N	425.432	3.452	30	40	IGEB	
CCOC(=O)Cc1csc(N/N=C2/S/C(=C/Nc3ccccc3)C(=O)N2CC)n1	5734100	YFRHPTRPLZLDBS-HZDRARFTSA-N	431.543	3.480	30	40	IGEB	
COc1cc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)ccc1O	9272604	OOTKKJMTOPHJRM-RGVLZGJSSA-N	432.527	3.221	30	40	IGEB	
O=C1/C(=C/c2cccc(Cl)c2)Oc2c1ccc1c2CN([C@H]2CCS(=O)(=O)C2)CO1	12442594	VZVWMKWZYWCYCF-VRKJEAOJSA-N	431.897	3.295	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O	14154351	FBIQERCOQTVLDE-QGZVFWFLSA-N	429.542	3.012	30	40	IGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1	32777028	ACFHPMBRCZMXRD-UHFFFAOYSA-N	427.574	3.426	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NCc1ccccc1	409345457	INOVXYGIDVHZNY-UHFFFAOYSA-N	435.553	3.111	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1	9015295	BOLUAHJTTSXMQB-NYHFZMIOSA-N	436.508	3.159	30	40	IGEB	
COc1cc2c(cc1OC)CN(/C=N/c1nc3ccccc3nc1N1CCOCC1)CC2	9353104	WMPZTEXSXHHZGE-PCLIKHOPSA-N	433.512	3.202	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)cc1OC	12446018	IRJYEJSGFAOIQU-KRWDZBQOSA-N	447.491	3.013	30	40	IGEB	
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2c(C)noc2C)C1	19579802	OOVYKMOYBZEBLU-SANMLTNESA-N	442.519	3.178	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1	32508108	LNKNTNIXRUKPNA-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@H](N)CS)cc1-c1ccccc1	90186114	GKFPROVOIQKYTO-JXFKEZNVSA-N	447.626	3.047	30	40	IGEB	
CCCc1nc(N2CCN(CC(=O)Nc3ccccc3OC)CC2)c(C#N)c2c1CCC2	95346273	BAHMHGPRMZFKJR-UHFFFAOYSA-N	433.556	3.164	30	40	IGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2nc(Cl)ccc2Cl)cc1	103298626	YSTBCUXOCPLIHB-JCMHNJIXSA-N	427.313	3.454	30	40	IGEB	
C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl	408565389	KFHAVQQAVYNMCO-NQAVQENRSA-N	437.883	3.407	30	40	IGEB	
N=C(N/N=C/c1ccccc1O)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	4017524	FMQJGTYUYIEKGC-LKKXKRCMSA-N	447.314	3.078	30	40	IGEB	
COc1ccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9510976	QOEXACSQKLJJPO-ZPTLURPKSA-N	436.599	3.263	30	40	IGEB	
CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)CC2=O)cc1	9665060	ILGCMNRPGFXAKE-MRXNPFEDSA-N	425.872	3.309	30	40	IGEB	
C=CCOc1cccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1	30940820	USOMXLYOJABPEZ-LJQANCHMSA-N	436.917	3.461	30	40	IGEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1cccc(F)c1	409066540	BAFXJTKZQHKLLS-UHFFFAOYSA-N	440.496	3.446	30	40	IGEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409329591	GLDDLFOLMIWXPI-INIZCTEOSA-N	427.574	3.414	30	40	IGEB	
N#Cc1ccc2c(c1)N(C(=O)CCSCCC(=O)N1CCc3ccc(C#N)cc31)CC2	565729986	OYPWCWJBBDNRJT-UHFFFAOYSA-N	430.533	3.422	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	9187608	IYRULFWFHQHKQZ-WUTJBMLESA-N	444.962	3.385	30	40	IGEB	
N#C[C@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@@H]1c1cccnc1	12377400	ZFYUPPFFOBSGIC-HZLPDVBGSA-N	438.462	3.467	30	40	IGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3	12808798	KKWWLMCIKXQTCE-FYSMJZIKSA-N	438.528	3.113	30	40	IGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1	20189554	SWBBEDJJLUGOCK-LTDXDOBXSA-N	448.519	3.092	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1cccc(F)c1	20310164	VRVJVRVIFPOKAO-NRFANRHFSA-N	442.487	3.460	30	40	IGEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/NC(N)=S)CC[C@@]43C)[C@@H]1CC/C2=N\NC(N)=S	118918578	MEXIFKWHLHNKJI-JUFSLGOWSA-N	434.679	3.408	30	40	IGEB	
COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218113763	SMYUXNPSRKLCKT-ZRCGQRJVSA-N	445.537	3.406	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1C	226047447	LVWIXNQVCRNDLI-UHFFFAOYSA-N	427.526	3.109	30	40	IGEB	
CC(=O)Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c1	408764915	UEXFIMLHCOVYRT-ZCOIRKDISA-N	437.451	3.362	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)NC1=S	408902742	QUSQKRJVBGDKRO-CPNJWEJPSA-N	444.516	3.093	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)O	409295442	QUZBKELERSBQLE-LBPRGKRZSA-N	444.285	3.456	30	40	IGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1	3094402	ZFCPJDRDHQPZSO-FQEVSTJZSA-N	427.497	3.267	30	40	IGEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	9280118	BRMOGWKRLLNDMX-HVESIFNPSA-N	430.800	3.145	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(CC)cc2)cc1	9459045	VBKISNPDVHUWBM-QFIPXVFZSA-N	439.508	3.235	30	40	IGEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cc(Br)c(Br)s1	9961109	JOZIVLCYOUDXIC-ZDUSSCGKSA-N	438.141	3.484	30	40	IGEB	
C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@H]1C(C)C	12867426	NTVNUHYITHCYCQ-UEBMVEOSSA-N	449.598	3.091	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1	17146427	NVVZBQZLAILTIZ-NRFANRHFSA-N	441.480	3.414	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	32507712	LNHPHTYDUOWPGL-VYJDPBSCSA-N	430.979	3.386	30	40	IGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	36638619	CEELCFLQRUKMKR-PAQRIORXSA-N	431.377	3.097	30	40	IGEB	
CCOc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)ccc1O	102330247	NRCVAIQLJPYLIJ-IBGZPJMESA-N	436.512	3.429	30	40	IGEB	
Cc1ccccc1OCC(=O)N1C[C@@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	14123491	SJYHJLWVSYLTBB-YIYXVTKBSA-N	447.582	3.276	30	40	IGEB	
Cc1cc(CN2CCN([C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)no1	22776884	SCXOSPMEWLWWIT-INIZCTEOSA-N	427.574	3.330	30	40	IGEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(/C(O)=N/c3nnc4ccc(Cl)nn34)cc2)C1	32860464	UJAYTPSTXWWCJG-BETUJISGSA-N	448.936	3.081	30	40	IGEB	
N#Cc1cnn(-c2ccc(C(=O)Nc3ccc(F)cc3I)cc2)c1N	79022130	OKQIWXUSDBUGEF-UHFFFAOYSA-N	447.211	3.322	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@H]2c2ccc(Br)cc2)cc1	102624813	JOEWEOXFTMMQPK-GHNGSUTGSA-N	446.297	3.262	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCOC)cc1OC	102874303	MWPLRRLTJAAYCN-MRJHHRETSA-N	441.480	3.171	30	40	IGEB	
CCN(CC)CCNC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	6144401	ZLVUIMDTNPJZRE-UHFFFAOYSA-N	449.580	3.085	30	40	IGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	9086333	JOOYMSQXXGQART-CRAIPNDOSA-N	427.478	3.292	30	40	IGEB	
COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1	13533822	ZMWXNHXZFYDPSZ-QFIPXVFZSA-N	448.475	3.490	30	40	IGEB	
CN(C)/C=C(\C(=O)c1ccccc1)c1nnnn1-c1ccc(I)cc1	16162999	NAILIIBIEIUDIG-FOWTUZBSSA-N	445.264	3.052	30	40	IGEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C#N)C1	34851965	KEYWHCDPJOZEPI-HNNXBMFYSA-N	439.541	3.413	30	40	IGEB	
COc1ccc(Cn2c(=O)[nH]c3cc(/C(O)=N/Cc4ccc(F)cc4)ccc3c2=O)cc1	4791897	ZNDWSSNYAPTCNQ-UHFFFAOYSA-N	433.439	3.391	30	40	IGEB	
C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1cccc(C#N)c1	8726533	AFCCWUXRWPJUKS-AWEZNQCLSA-N	443.415	3.131	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1OC	9177960	RAFFLJPWSRZQDG-YDJIHCHBSA-N	428.485	3.060	30	40	IGEB	
COc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCCN(C)C	9301995	FGWFMMHCYYREKC-GOSISDBHSA-N	429.542	3.299	30	40	IGEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O	14015591	OPSALAXVTMIDIV-UHFFFAOYSA-N	437.477	3.344	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)c1	32502920	FZWOLPGDACTWRM-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
C#CCn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc32)sc2ccccc21	100825510	IYWRNRWWIUJASB-VHXPQNKSSA-N	435.574	3.476	30	40	IGEB	
CC/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)C(=O)N1CC	100867898	PQWWHSYYGVQRLO-YYZBOFOMSA-N	437.587	3.472	30	40	IGEB	
COc1ccc(/C=C/C(=O)c2c(O)[nH]c(=O)n(CCC3=CCCCC3)c2=O)cc1OC	101257938	RIEWGPJXYCMPGP-CSKARUKUSA-N	426.469	3.046	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1	101318271	NUTWQRRXSKIULU-MVYQIASVSA-N	444.578	3.156	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1	9435715	TXYMMOCSNFNTDU-MOBKVPTQSA-N	436.508	3.330	30	40	IGEB	
O=C(Cc1c(F)cccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	9448650	WWJYTXDCEZCXHI-HEBPFEOISA-N	438.933	3.323	30	40	IGEB	
C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2C(C)C)CCCC4)CC1	12321223	GVAOIAHCNMJUNO-UHFFFAOYSA-N	431.631	3.100	30	40	IGEB	
COc1cc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc(C)cc3C)C2)ccc1OCC#N	13591608	YIPXBRDZUHWSMF-QHCPKHFHSA-N	437.452	3.191	30	40	IGEB	
C/C(=N\Nc1nc(SCC(=O)NC2C3CC4CC(C3)CC2C4)n[nH]1)c1ccccn1	20608383	HQDHNNCGYJORMA-BRJLIKDPSA-N	425.562	3.069	30	40	IGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147607	WXHPJMAMPTXLMV-SANMLTNESA-N	447.535	3.046	30	40	IGEB	
Cc1ccccc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101312056	JOSPXBCETIMAHW-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
COc1cc2c(cc1OC)/C(=N/N=C/c1cc(OC)c(OC)c(OC)c1)NC(C)(C)C2	2312251	ZOOAXXBFTBITDP-ZMOGYAJESA-N	427.501	3.435	30	40	IGEB	
O=C1COc2ccc(C(=O)COC(=O)c3ccccc3N/C=C/C(=O)C(F)(F)F)cc2N1	9127186	LTGYVDXIZYDQCT-BQYQJAHWSA-N	448.353	3.114	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1Cl	9175101	WKDOEXFDRNECOM-NHFXJNLRSA-N	444.915	3.341	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	19015490	OTYMQPYTMQFSTB-XMMPIXPASA-N	426.520	3.473	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C#N)c(Cl)c3)C2)cc1	21589585	YMDHCVKWVIDRSL-OAHLLOKOSA-N	433.917	3.260	30	40	IGEB	
CN1/C(=C\C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)C(C)(C)c2ccccc21	32957473	LJIZZHAMPZIIKT-HMAPJEAMSA-N	443.503	3.380	30	40	IGEB	
COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)NC(C)C)cc2)C1=O	58882352	VRLDYWDSUSIVTI-STZFKDTASA-N	434.492	3.467	30	40	IGEB	
COc1ccccc1N1CCN(C[C@H]2C(=O)O[C@@]34[C@H]2CC[C@@H](C)[C@@H]3CC[C@@]2(C)O[C@H]24)CC1	61997565	SRNHEUPEANGIAG-WWWKSYCSSA-N	440.584	3.343	30	40	IGEB	biogenic
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	102799981	CAZYVAVFRVDUDW-LFVOPCPISA-N	426.425	3.062	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F	102861777	JMQHEKOUXILONF-NHFXJNLRSA-N	427.428	3.055	30	40	IGEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccccc3OC)n2)o1	223691979	JCHHFNVZFGFRNA-UHFFFAOYSA-N	426.454	3.190	30	40	IGEB	
O=C(O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1I	408909180	FKKAGVFAGIFXHZ-UHFFFAOYSA-N	434.185	3.217	30	40	IGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)O)c1	409337612	ZWZGMRHIKBNJHW-UHFFFAOYSA-N	444.285	3.457	30	40	IGEB	
C#CCOc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409405868	INWFJEFPDJDUQL-KUDNYVPYSA-N	433.689	3.256	30	40	IGEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CCCO)/C(=N/c3ccccc3)S2)cc1	6601191	XMQNXVPTWNYXGN-MAVBTGMRSA-N	427.526	3.428	30	40	IGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)ccc1O	9019971	CJJDKHXVKDSPAL-OAQYLSRUSA-N	441.480	3.333	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccc2c(c1)OCO2	9290044	MVQXXBOPOJNMCC-UHFFFAOYSA-N	444.542	3.395	30	40	IGEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1	16739672	OPGDDHPTYFNHIV-VYXQJKENSA-N	431.861	3.199	30	40	IGEB	
C[C@H]1CCC/C(=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1	17248594	VOAZSGCBRGLDEG-ALKCUFCVSA-N	428.924	3.113	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1	102930208	MLJQQXSZBFZWDP-MRJHHRETSA-N	441.480	3.089	30	40	IGEB	
C=CCOc1ccc(Br)cc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O	256055443	HCMOKERNXQCOFX-WJDWOHSUSA-N	441.310	3.088	30	40	IGEB	
N#CCc1cccc(S(=O)(=O)N2CCC[C@H](NC(=O)c3ccc4ccccc4c3)C2)c1	619490662	ZJLHSVSFECHNDW-QFIPXVFZSA-N	433.533	3.489	30	40	IGEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O	2424496	XZQQHEOMJRRQIA-NHDPSOOVSA-N	441.436	3.160	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	3636898	IUQTVIXPVFBHHM-DJJJIMSYSA-N	444.509	3.388	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1cc(OC)ccc1OC	9065202	MCXHSCOXKYTKAS-JBCNATCCSA-N	442.512	3.450	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1	9223970	DGGUELLKOXBLEZ-UHFFFAOYSA-N	439.468	3.104	30	40	IGEB	
CCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c(O)c1	12570637	XWIVMMBFHASUFV-DEDYPNTBSA-N	436.490	3.176	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)c1	32506128	KOFWYFNSHUOUPA-SBONIWPVSA-N	428.579	3.456	30	40	IGEB	
COc1cc(/C(O)=N/S(=O)(=O)c2ccc(F)cc2F)cc(OC)c1Br	58405755	NPJBFACETKRDQO-UHFFFAOYSA-N	436.230	3.438	30	40	IGEB	
Cc1ccccc1-n1cnnc1SCC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1	72307142	PDQUIBPNCSLNFZ-OAQYLSRUSA-N	432.553	3.077	30	40	IGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)ccc1O	104066969	FEXSEHXAMOZUDM-HVESIFNPSA-N	441.440	3.408	30	40	IGEB	
CS(=O)(=O)O[C@H]1[C@@H]2CC[C@@H](C2=C(c2ccccc2)c2ccccc2)[C@H]1OS(C)(=O)=O	1870524	LTYSHBFWMYGLKV-MTIDIVMFSA-N	448.562	3.218	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)cc1	6599902	REUMFCBFJIDDKJ-FNWSHLARSA-N	441.509	3.462	30	40	IGEB	
COCCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)S/C1=N\c1ccccc1	9311537	UCMYCDXGKOOELS-XGHAMVSDSA-N	426.494	3.489	30	40	IGEB	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)C1	9438764	VWJAVFXSMOCCHX-IEBWSBKVSA-N	449.555	3.465	30	40	IGEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	16741131	AKUGODNKBWLXNK-BCHHYXHLSA-N	431.377	3.097	30	40	IGEB	
NC(=S)N/N=C(\C(=S)Nc1ccc(I)cc1)c1ccccc1	68572233	FTKKBDWWKJYRKB-UYRXBGFRSA-N	440.335	3.268	30	40	IGEB	
CC(C)n1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	96306651	XRZMTBVOMVAZEK-AFUMVMLFSA-N	446.511	3.040	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	101315624	MGTNOYDBZMEPFS-ODLVHFPJSA-N	436.477	3.233	30	40	IGEB	
C[C@H]1CN(C(=O)Cc2ccccc2F)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105083755	SZZLQXFDKLIXHJ-CEGCDYRFSA-N	435.546	3.270	30	40	IGEB	
CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1O	409070644	DIKRAKQSPPUDNH-CAOOACKPSA-N	428.186	3.145	30	40	IGEB	
CCCCn1c(SCC(=O)Nc2ccccc2C#N)nc2cc(S(N)(=O)=O)ccc21	9545853	JFWJEXNFTKGJNV-UHFFFAOYSA-N	443.554	3.086	30	40	IGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1	12759004	YLSJBVUFVTXELV-HXUWFJFHSA-N	442.899	3.251	30	40	IGEB	
COc1c2c(cc3c1[C@@H](C#CCOc1ccc4ccc(=O)oc4c1)[N+](C)(C)CC3)OCO2	12894767	FUFHEHOKQGEYGJ-LJQANCHMSA-N	434.468	3.286	30	40	IGEB	biogenic
N#Cc1c(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)sc2c1CCC2	22799484	KRRBNYLGRVAUQG-UHFFFAOYSA-N	437.594	3.474	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cccc2C)cc1	32505728	BRFIPQLPJQRVHD-DGMLXKACSA-N	428.579	3.456	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)NCCCOC)cc1)S(=O)(=O)c1ccc(Cl)cc1	224481607	JCEIFVFLTXEIFC-UHFFFAOYSA-N	436.961	3.483	30	40	IGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(C2CC2)nn1-c1ccccc1	16680101	CYWMKJVRONPVSY-UHFFFAOYSA-N	449.536	3.473	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Br)cc1	20219572	SDKGNKZDPIOIML-SFHVURJKSA-N	444.329	3.374	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	33834199	SPZWUCJBIAZJLF-QHLBDZCJSA-N	442.468	3.079	30	40	IGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101303228	GJVBXBTWVSSSOM-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
Cc1ccccc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21	101312065	DKSDGRNQYAHJQP-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c(OC)c1OC	2432274	NLPBZUMGGDYQPB-UNOMPAQXSA-N	441.436	3.160	30	40	IGEB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)C1=O	12233975	IJXMQVSUUQVNOF-VWLOTQADSA-N	444.535	3.126	30	40	IGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1	21915870	MQVKCHNOTZSTNN-UHFFFAOYSA-N	425.510	3.312	30	40	IGEB	
CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)NCCSCc2ccccc2C#N)C1	58329741	MSUPGORPQYKUSA-OAQYLSRUSA-N	436.537	3.106	30	40	IGEB	
C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccccc2Cl)c1=N	101144830	WIUCYPGTDULQTQ-UHFFFAOYSA-N	433.899	3.055	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101306556	TYLCTUUIYHZJGF-LNQCCUSDSA-N	434.970	3.180	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318194	QEFUTVMADZPDBZ-FZVFMAQTSA-N	432.542	3.287	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1	102882894	PLELJHUFMONTLN-MOBKVPTQSA-N	446.459	3.426	30	40	IGEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccn1	170181708	GVEODQUOVVATSB-IBGZPJMESA-N	425.441	3.383	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@@H]1C(=O)NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C1=O	408531884	HKMXOFVHIKNKNA-MEDZGJRSSA-N	434.290	3.043	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccccc2Cl)cc1	10232103	JCSOVSVRZCJMSZ-GOSISDBHSA-N	439.859	3.050	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@@H](CC)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c2ccccc21	17167280	JACYHYKXQAODKK-GHCZAOPSSA-N	435.911	3.256	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1	32502931	OLONVTVCIUTWMA-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
Cc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccccc2I)C1=O	408531911	HMPTVEVGOGWEHR-GFCCVEGCSA-N	447.232	3.201	30	40	IGEB	
C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CCCn1nc(C)c(Cl)c1C	2733627	XPOVEXGWPMSMGZ-UHFFFAOYSA-N	445.976	3.348	30	40	IGEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	9260006	JLTGQVCEUPNZTI-LFIBNONCSA-N	434.901	3.019	30	40	IGEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O	19291163	KYXOWUODBPCMKN-JOCHJYFZSA-N	428.536	3.416	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@@H]2c2ccc(Br)cc2)cc1	102624817	JOEWEOXFTMMQPK-SELCWUDQSA-N	446.297	3.262	30	40	IGEB	
COc1ccc(-c2nc(SCC(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)[nH]c(=O)c2C#N)cc1	105711790	XUUMQOVWJHJGNB-YQYZPQCESA-N	438.553	3.350	30	40	IGEB	
C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2	2654685	JFQYTJWFFXISLM-UHFFFAOYSA-N	426.523	3.422	30	40	IGEB	
COc1cc2c(cc1OC)/C(=C/C(=O)[C@@H](CC(C)C)N1C(=O)c3ccccc3C1=O)NCC2	9129202	BHMZAONNAHJCSP-OKPNHQCWSA-N	448.519	3.470	30	40	IGEB	
COc1ccc2c(CCN/C(=N/c3nc(C)cc(C)n3)NC(=O)C(F)(F)F)c[nH]c2c1	13839858	KRZHSEVMNPFGDM-UHFFFAOYSA-N	434.422	3.082	30	40	IGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	101310718	FUTRSGDLKAKFEC-RRQHQGNBSA-N	432.542	3.287	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(CC)cc2)S(C)(=O)=O)s1	225693927	ZZSFYFOTGDKBIN-GFCCVEGCSA-N	426.589	3.172	30	40	IGEB	
CN(C)c1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1	408721251	NOSIKTHCAVXGNB-BUVRLJJBSA-N	436.495	3.103	30	40	IGEB	
COc1ccc(-c2nc(SCC(=O)N3CCCc4ccccc43)[nH]c(=O)c2C#N)cc1	2639090	GIVSASMTGAONSF-UHFFFAOYSA-N	432.505	3.389	30	40	IGEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	8974242	KGDUJKOFTSFIDP-WFJJUKAGSA-N	436.942	3.020	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c(O)c1	20309602	FAUXACYGAAKWGC-LJQANCHMSA-N	430.888	3.194	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1	32504036	OENGLXHZWDYMMP-YMYHBSLRSA-N	448.997	3.488	30	40	IGEB	
CCNC(=S)N/N=C/c1cc(I)c(O[C@H](C)CC)c(OC)c1	33721035	HBIKANQBXINHHZ-SVXRXWARSA-N	435.331	3.295	30	40	IGEB	
Cc1cc2oc(-c3cc(C(=O)ON4C(=O)CCC4=O)cc4c3OCOC4)cc(=O)c2cc1C	70669911	JLJVAONRTJLTID-UHFFFAOYSA-N	449.415	3.164	30	40	IGEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102930311	RJKDVZZQSYQPSO-JXQDGVRSSA-N	438.436	3.204	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1O	408719524	MZJIUJQYJGSNLZ-USOSLKJPSA-N	431.286	3.085	30	40	IGEB	
Cc1cccc(C)c1-n1c(=C(C#N)C#N)s/c(=C\c2cccc(Br)c2)c1=O	3362039	SGEKBOCGQAIUFZ-ZDLGFXPLSA-N	436.334	3.305	30	40	IGEB	
CCc1cc(N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	12547443	NOHQLRVPWRDERS-XMMPIXPASA-N	438.535	3.270	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1	17146424	NVVZBQZLAILTIZ-OAQYLSRUSA-N	441.480	3.414	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@H](C)C[C@@H](C)C2)cs1	32885686	SKABEVFUWAKKQZ-ZIAGYGMSSA-N	427.574	3.369	30	40	IGEB	
COc1ccc(/C=N/N2C(=O)CN(C(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	58883758	RDZAGRCNIMUUQC-UUVZMSSXSA-N	427.501	3.306	30	40	IGEB	
N#Cc1ccc2ncc(S(=O)(=O)c3cc(F)cc(F)c3)c(N3CCC[C@H]3CO)c2c1	71775265	JWCFWALLCUWSTN-INIZCTEOSA-N	429.448	3.179	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301953	JSMWVRKBZLIRQP-SBONIWPVSA-N	428.579	3.143	30	40	IGEB	
COc1cc(/C=N/c2ccc(C#N)cc2)cc(I)c1OCC(=O)O	408904085	DMZBWBDYAVSGJX-AWQFTUOYSA-N	436.205	3.385	30	40	IGEB	
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N/c1ccc(F)cc1	409235349	OWJYCXDAZNXGBA-JTNUTMTLSA-N	429.473	3.322	30	40	IGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCn3ccnc3)C[C@H]1C)C2=O	604404043	AANKNXLTUOWNMT-DMZKTXOQSA-N	445.903	3.040	30	40	IGEB	biogenic
N#C[C@H](/C(=N\NC(N)=S)C(=O)NC1C2CC3CC(C2)CC1C3)c1ccc(Cl)cc1	5813637	AFYWNGRXUNAXHE-WAYQIIRXSA-N	429.977	3.077	30	40	IGEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2Cc2cccnc2)c1	13690816	GCRYYMMDJCPRKA-NRFANRHFSA-N	432.480	3.219	30	40	IGEB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1C#N	16083923	SDTYJXRRNUMILS-UHFFFAOYSA-N	431.823	3.490	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)cc1	32503750	NNYQRHIBNIWADQ-SJYAKKJOSA-N	448.997	3.488	30	40	IGEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)cc1	96306645	PLMHQVHHLJVKBI-YSURURNPSA-N	440.866	3.019	30	40	IGEB	
C=CCn1c(SCC(=O)C2=C(C)[C@H](C(=O)OC)C(C)=N2)nc2sc(C)c(C)c2c1=O	100843452	HCVIVZIJTLQMJR-HNNXBMFYSA-N	445.566	3.460	30	40	IGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)ccc1O	102874725	SKFBORHOUJZHQT-MRJHHRETSA-N	441.480	3.258	30	40	IGEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC	9431967	XFKYWNUNNSLHDM-VWLOTQADSA-N	448.450	3.201	30	40	IGEB	
COc1ccc(C(=O)C[n+]2cc(C(=O)c3ccc(OC)cc3)sc2/N=C/N(C)C)cc1	12861446	SVGSDUACKFMRIK-UHFFFAOYSA-N	438.529	3.388	30	40	IGEB	
Cc1c(C#N)c(NC(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)n(Cc2ccco2)c1C	13076221	GHAQDDMLVZHBSS-JWTNVVGKSA-N	437.496	3.495	30	40	IGEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc(OC(F)(F)F)cc2)c2ccccc21	18201237	RDBBJGJACNJIKZ-CYBMUJFWSA-N	427.338	3.127	30	40	IGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)cc1OC)C2=O	20517641	HWNMVPZFMKCQNE-XKZIYDEJSA-N	443.496	3.120	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	32507711	LNHPHTYDUOWPGL-KMMVWKSPSA-N	430.979	3.386	30	40	IGEB	
C/N=C(/SC)N1CC[C@@]23C=C[C@H](O)C[C@H]2Oc2c(OC)cc(Br)c(c23)C1	39293223	VLBCODYIXAKSOE-SVEIMDCISA-N	439.375	3.332	30	40	IGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)c1	102873094	VTAOSNQCSSLAIV-MRJHHRETSA-N	439.464	3.299	30	40	IGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)N2CCc3ccccc32)S1(=O)=O	219197478	LOVIFVUCMSTXEZ-UHFFFAOYSA-N	440.521	3.360	30	40	IGEB	
CCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	253979167	BMCQMVFGOVHVNG-QHKWCNMSSA-N	432.557	3.133	30	40	IGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)cc1	409300877	ATFFNSGVAHTRKV-LLVKDONJSA-N	430.258	3.202	30	40	IGEB	
CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC#N)nnc12	575616750	ZEPNIXLYOODFAZ-UHFFFAOYSA-N	438.557	3.378	30	40	IGEB	
CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC	8670279	JDNWXSIHMFUKEJ-MDZDMXLPSA-N	441.267	3.470	30	40	IGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cnn1-c1ccccc1	102862018	DVCDCWPDBMOWQK-HOGKFDNTSA-N	430.508	3.164	30	40	IGEB	
C=C1[C@@H]2C[C@]3([C@H](CC2=O)[C@@]24[C@@H](OC(C)=O)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@@H]54)[C@@H]1OC(C)=O	103928464	UWFHTWFQCDQGKI-UEAWXPMLSA-N	441.568	3.142	30	40	IGEB	
COc1ccc(/C=N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccc(C)cc2)cc1OC	59475396	OAJQSAYOAICSIR-ZNGVHOCQSA-N	427.482	3.325	30	40	IGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl)C1CC1	101311035	SUXWZFIWUIXJJH-LMKXMRAZSA-N	438.880	3.370	30	40	IGEB	
C[C@]12CC[C@H]3c4ccc(OS(C)(=O)=O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OS(C)(=O)=O	104325111	UCSAVZDSDBVTDJ-HVTWWXFQSA-N	428.572	3.226	30	40	IGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557059	MBLSHWDOWMSXQC-VWLOTQADSA-N	434.492	3.212	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1	1795870	RFVVHUDHIDAHAY-HXUWFJFHSA-N	426.900	3.251	30	40	IGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)c1	12879688	VBTZUYLSNOAQBR-UHFFFAOYSA-N	428.432	3.022	30	40	IGEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\Cc3ccc(C)cc3)NC2=O)c([N+](=O)[O-])c1	13133681	XEINJJFTFCTKPZ-KRWDZBQOSA-N	428.470	3.028	30	40	IGEB	
CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccccc1C#N	9234767	VKWULMGARNJBDR-CSKARUKUSA-N	434.408	3.403	30	40	IGEB	
CC(=O)c1ccc(S(=O)(=O)/N=C(\O)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1	95456240	ONLGTEZZBXUVQX-UHFFFAOYSA-N	429.542	3.113	30	40	IGEB	
CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(C#N)cc1	32579351	DJVMGOMUKPTGKH-UHFFFAOYSA-N	449.536	3.012	30	40	IGEB	
C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3CC)cc1)S(C)(=O)=O	225090539	MVHLXGGOIKCVHJ-UHFFFAOYSA-N	431.539	3.287	30	40	IGEB	
Cc1ncc(CN2CCN(CCC#N)CC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12	95472520	DHBHNXPIUHSOCD-UHFFFAOYSA-N	446.507	3.170	30	40	IGEB	
O=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S	17222510	DJFUFNNDOAUACG-ZMWMZOIBSA-N	438.442	3.482	30	40	IGEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)c1cccc(Br)c1)C(=O)O2	103058253	QFOWRPOYIYTQCT-GDNBJRDFSA-N	436.283	3.340	30	40	IGEB	
COCCN1C(=O)/C(=C/c2ccccc2OCC(=O)OC)S/C1=N\c1ccccc1	8400629	HYADFJWICTUIKS-OFPPLWLTSA-N	426.494	3.489	30	40	IGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3	12808804	KKWWLMCIKXQTCE-UPCLLVRISA-N	438.528	3.113	30	40	IGEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc5c(c4)OCO5)CC3=O)n2)cc1OC	13552604	ZLEDMWKUSPYTGD-UHFFFAOYSA-N	437.477	3.273	30	40	IGEB	
Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)n(CCC#N)n1	58441598	XXIQTMXFULBQMU-UHFFFAOYSA-N	429.546	3.311	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1F	101164437	IPOKGZXCMWHWRY-UHFFFAOYSA-N	443.479	3.403	30	40	IGEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O	409302174	FMGLIHSEWSLKGV-UHFFFAOYSA-N	447.245	3.362	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3ccc(C)cn3c2=O)SC1=S	1254471	REWCKHLUIBAHJE-VBKFSLOCSA-N	426.567	3.380	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1	8883369	UOIXVSWKSPHZQE-UHFFFAOYSA-N	430.512	3.420	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	11907171	RGFPZEQXRZASNX-NPWLIUPYSA-N	432.542	3.450	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32635130	LGSZJGNNXVBJIU-QJGXAYKQSA-N	431.377	3.241	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)cc1	101318079	KQBSJCKRDHFDRV-ANUZPMASSA-N	444.578	3.156	30	40	IGEB	
N#Cc1nc(-c2ccc(Br)o2)oc1N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	101425716	LJVHULQJBWBCCW-RYUDHWBXSA-N	427.258	3.354	30	40	IGEB	
COC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1C	408589543	LTEAENJJDHARKV-CVWKSKFMSA-N	431.492	3.412	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3cc(Cl)ccc3o2)CC1	8938733	PWTBUXQPPFSIBE-UHFFFAOYSA-N	429.885	3.105	30	40	IGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2O)cc(OC)c1OC	9242946	FBAUXENETFGTEJ-WHEQGISXSA-N	448.479	3.425	30	40	IGEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccccc1	11859767	CDNMBYXOLVPFLA-RTPYTOBHSA-N	432.523	3.385	30	40	IGEB	
Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1	12888181	XFUSYMFPFRTCMU-UHFFFAOYSA-N	436.455	3.236	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102862703	GMDDZEXJLYFHOL-WOOAAIBNSA-N	426.425	3.062	30	40	IGEB	
CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@H](C)[C@@](C)([C@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1	253504028	CNIWQELMLPUFOS-FEURSUMTSA-N	434.529	3.358	30	40	IGEB	biogenic,in-vitro
N#CC1(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCCCC1	22716817	SUHMALLEKXBMGI-UHFFFAOYSA-N	438.450	3.203	30	40	IGEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	220236858	WFDMZXBMWNDUMA-OAHLLOKOSA-N	434.514	3.062	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)s1	225355479	LZKAJMCQBNXASV-UHFFFAOYSA-N	426.589	3.344	30	40	IGEB	
COC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1C	408586905	CYWRGLVSSRYQAD-UENYPJAESA-N	443.503	3.268	30	40	IGEB	
C=CCn1c(=S)[nH]c2cc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)ccc2c1=O	10968300	NCAIMUIEEUKJRB-ZDUSSCGKSA-N	443.550	3.140	30	40	IGEB	
CN(C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@@H]1CCCc2ccccc21	13020230	NSUGNFFURLWFCK-HSZRJFAPSA-N	437.565	3.495	30	40	IGEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)C(O)=N2)cc1	20101147	CAXKVSXYZNGXDS-HNNXBMFYSA-N	432.406	3.273	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)c1	32501584	BFFBWGSLCXXKJO-WHFQQUSYSA-N	446.569	3.016	30	40	IGEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cc(OC)c(O)c(OC)c1	49548340	QCBJPUDWNOBUFS-GOSISDBHSA-N	427.457	3.051	30	40	IGEB	
C=CCO[C@H]1[C@@H](O)[C@@H](O)[C@@H](OCC=C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	101026243	WZERQFNBSBWGLE-WSBSSDNKSA-N	440.536	3.035	30	40	IGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1	102524792	HSFRLIBWHLLFOZ-OBVHCKHUSA-N	436.487	3.155	30	40	IGEB	
C[C@H]1CN(C=C2C(=O)c3ccccc3C2=O)[C@H](C)CN1C=C1C(=O)c2ccccc2C1=O	2562043	FNJGSUDGSUKBGA-IYBDPMFKSA-N	426.472	3.307	30	40	IGEB	
N#Cc1c(NC(=O)c2ccc(Br)o2)n(CCCO)c2nc3ccccc3nc12	3174773	NOJHDLWOKPFKPY-UHFFFAOYSA-N	440.257	3.446	30	40	IGEB	
N#Cc1ccc(-c2ccc(OC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1	3444086	BAIFLRWLIZKJIT-UHFFFAOYSA-N	448.500	3.465	30	40	IGEB	
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)ccc1OCCC(C)C	9060519	XEKWNNIQRZJLGW-HXUWFJFHSA-N	429.469	3.284	30	40	IGEB	
CCOC(=O)c1sc(NC(=S)NC(=O)c2c(OC)cccc2OC)c(C#N)c1C	17098452	WOXNHTLWCXQOJY-UHFFFAOYSA-N	433.511	3.249	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)cc1	20263895	XTFCHKIMCWELSE-HXUWFJFHSA-N	444.915	3.497	30	40	IGEB	
C=CCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nnc1[C@H]1CCS(=O)(=O)C1	21839257	HSCSLWDCATZIOL-HQHQJUQOSA-N	435.615	3.244	30	40	IGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1	22068797	UZVPWFHMJWHVBH-BLVKFPJESA-N	433.306	3.439	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cccc2C)c1	32505722	ONXHMSKYJJQUAH-WEIAAZMQSA-N	428.579	3.456	30	40	IGEB	
Cc1ccc(NC(=O)[C@@H](C#N)c2nccn2Cc2ccccc2)cc1N1CCCS1(=O)=O	95453866	VTBQWQCKYSHAGU-FQEVSTJZSA-N	449.536	3.026	30	40	IGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	101310878	DWWXGYLQGHMSGU-SFEXGQDGSA-N	436.942	3.020	30	40	IGEB	
O=C(O)c1cc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Cl	408742020	OVDKAYOPUSXUCU-RTYWOJFRSA-N	436.276	3.458	30	40	IGEB	
Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	2254113	SUSLRAJZCFTMSB-MUFRIFMGSA-N	435.491	3.416	30	40	IGEB	
N#Cc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1	3354110	OBRPKUXNKSBZNP-UHFFFAOYSA-N	441.292	3.105	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3C)C2)[C@]12C(=O)Nc1ccccc12	6545778	AIEFIJJVTZQOCU-HAWMADMCSA-N	444.487	3.349	30	40	IGEB	
O=C1C=CC=C2[C@H]3C[C@@H](C[C@@H]12)CN(c1nc(N2CCCCC2)nc(N2CCCCC2)n1)C3	8869089	DWBUQVMRBHLKPC-IRFCIJBXSA-N	434.588	3.380	30	40	IGEB	
O=C(COc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	9579633	DWWXGYLQGHMSGU-NMQZXRHPSA-N	436.942	3.020	30	40	IGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	20393922	VSNSCYXKDQNYFT-JOCHJYFZSA-N	436.508	3.487	30	40	IGEB	
C[C@]12CC/C(=N/NC(N)=S)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	59415169	TYBQFRBNYXEIEX-VFHJBXIXSA-N	445.629	3.433	30	40	IGEB	
COc1ccc(NC(=O)CN2CCN(c3nc(CC(C)C)c4c(c3C#N)CCC4)CC2)cc1	95346270	GPIKTKHIYRHKRF-UHFFFAOYSA-N	447.583	3.410	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301920	NNTWBQMKOSSZPN-SFEJASTKSA-N	428.579	3.225	30	40	IGEB	
COC(=O)[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]21	118918341	BGBZKQHGZSYVSB-XSXPJPJPSA-N	426.509	3.362	30	40	IGEB	
CC/N=C1/S/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C(=O)N1CC	408928870	FOCOBAJBJNMWTE-DJGRXSLVSA-N	427.320	3.313	30	40	IGEB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC#N	408986768	DNDTXQRJEXLLEW-LDADJPATSA-N	435.505	3.436	30	40	IGEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccccc1C#N	409407002	SAJHJXSNSXIPOG-WWLNLUSPSA-N	427.460	3.287	30	40	IGEB	
C#CCOc1c(Cl)cc([C@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)cc1OC	2179323	XZXRZBSOFNGWQE-QGZVFWFLSA-N	431.872	3.215	30	40	IGEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	8973870	UGDAJKIKSDAHII-DBWZVEGISA-N	434.583	3.461	30	40	IGEB	
Cc1cc(N(CCC#N)CCC#N)ccc1/C=C(\NC(=O)/C=C/c1ccccc1)C(N)=O	17213880	WKVVCKSPVDUDAC-MUXFZUAMSA-N	427.508	3.285	30	40	IGEB	
Cc1c(C#N)c(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)n(-c2ccccc2)c1C	32878856	KRQJKCKSFKEWMK-KRWDZBQOSA-N	444.491	3.266	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-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	100231272	SBRDHGUGPWVQIN-NCLZWORISA-N	433.420	3.250	30	40	IGEB	
C=CCn1c(=N)c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3cccc(C)c3nc21	100940477	VKSUKNYNVJXTQY-UHFFFAOYSA-N	434.521	3.073	30	40	IGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)cc(Br)c1O)[C@H]1C=C[C@H]2C1	408724894	MTJFLYCJTYRGIO-BQBDHOIASA-N	440.091	3.058	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cnccn1	2447996	QVUVRZVGCZOGDV-UHFFFAOYSA-N	431.319	3.414	30	40	IGEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1NC(=O)c1ccc(O)cc1	9139502	HPXJZXOWWDTSLQ-UHFFFAOYSA-N	426.885	3.026	30	40	IGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c1C	9234709	WIPYDOWXUHKMNA-SFHVURJKSA-N	445.541	3.010	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1	9424597	QAHCOMMYBZHOMS-NRFANRHFSA-N	439.464	3.081	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1cccs1	11914283	ZFTKLPCBIZPDIR-XJKSGUPXSA-N	437.926	3.167	30	40	IGEB	
C[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccccc1F	13031434	OURQUDZIHNSBPP-MRXNPFEDSA-N	446.548	3.366	30	40	IGEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15894471	DSIZOJWDUWMTSQ-VMDIXPSDSA-N	442.562	3.123	30	40	IGEB	
N#Cc1ccsc1NC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	23816231	SNNUJBGOSICJAL-UHFFFAOYSA-N	429.855	3.448	30	40	IGEB	
CCOc1ccc(N(CCC#N)C(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)cc1	31632278	WAOSNSFRLPTDAY-DEOSSOPVSA-N	434.496	3.108	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(C(=O)OC)ccc21	100874221	IQOXNJYGZHRANO-VHXPQNKSSA-N	449.488	3.070	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1cccs1	100973127	IYACNANUHVXNGP-NXHAUGRDSA-N	437.568	3.094	30	40	IGEB	
CC(C)c1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101316600	PHAVHLGHBJWGIA-LPDJZZSPSA-N	444.578	3.490	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	102704585	VRQVENFYQRODFU-FDYMNBFWSA-N	446.569	3.446	30	40	IGEB	
CC(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	118926735	PHEOVVDXTQVHAZ-KMHJQXLHSA-N	444.568	3.155	30	40	IGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)N(C)Cc2ccccc2)S1(=O)=O	219196907	HBJBIHAAVNSIDV-UHFFFAOYSA-N	442.537	3.429	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)cc1Cl	222535183	SDVHKGFMBXWGHR-OAHLLOKOSA-N	433.917	3.260	30	40	IGEB	
C[S@](=O)c1ccc(/C=C2/C=C(CC(=O)ON3C(=O)CCC3=O)c3cc(F)ccc32)cc1	329788172	VZOVWARGJHKGOX-ZKFFUIPMSA-N	439.464	3.498	30	40	IGEB	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1C#N	8861816	CHHMHEBUGVNGEQ-UHFFFAOYSA-N	435.505	3.135	30	40	IGEB	
Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)oc2c(Cl)cccc12	9125794	YIEMHKRMCDCVEM-UHFFFAOYSA-N	443.912	3.413	30	40	IGEB	
C=CCc1cc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC	10375909	IYLZPWZXJIIZRZ-UHFFFAOYSA-N	444.553	3.015	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2CCCc2ccccc2)cc1	12468671	RRLYQZQSBSCDSD-APPAOHSRSA-N	439.537	3.303	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)c(OC)c2)cc1	13039603	MGZNZEVZYHPFAD-WUXMJOGZSA-N	447.509	3.085	30	40	IGEB	
N#CCS(=O)(=O)Cc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1	14252593	MMSXXJKOISHIQS-FQEVSTJZSA-N	440.521	3.264	30	40	IGEB	
CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1sc2c(c1C#N)CCCC2	30219077	WQAFCHRPDHHEML-UHFFFAOYSA-N	426.542	3.406	30	40	IGEB	
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O	32912908	MPMRRABNKQOPRK-UPCLLVRISA-N	447.495	3.493	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1	409348661	OIMQHDZDYLFITJ-UHFFFAOYSA-N	437.525	3.134	30	40	IGEB	
CCOc1ccc(N(/C(N)=N/c2nc(C)cc(C)n2)S(=O)(=O)c2ccccc2)cc1	6101738	BLPCMULFNDTTIQ-UHFFFAOYSA-N	425.514	3.334	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F	6551664	IPGSGMVZEDCNSK-JOCHJYFZSA-N	441.503	3.353	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)o2)cc1	6599887	NKTRFQNYHSZRRH-UHFFFAOYSA-N	438.465	3.428	30	40	IGEB	
COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)O)S2)cc1OCc1ccc(Cl)cc1	8683264	STVUQYNUZOQKKO-MMXTWKRJSA-N	447.900	3.324	30	40	IGEB	
N#C[C@@H](C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc(O)c2ccccc2n1	9086799	ZBNAZKKOMXQDFR-SFHVURJKSA-N	436.493	3.000	30	40	IGEB	
Cn1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cn1	20816268	JTZSYAJMZMEISO-DJKKODMXSA-N	434.865	3.229	30	40	IGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32634997	YJVKTKYXXQYEHQ-QTTXMIHLSA-N	449.367	3.236	30	40	IGEB	
CCCCCCCCCCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	101461843	RJKBSQUCAFAHPJ-UHFFFAOYSA-N	447.624	3.187	30	40	IGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl)C1CC1	8974910	KROTXHSGEACMDF-WFDFJMSYSA-N	449.779	3.114	30	40	IGEB	
Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)o1	9235678	SOZIAWIJIKEKFA-HXUWFJFHSA-N	436.512	3.383	30	40	IGEB	
COc1ccc(S(=O)(=O)Nc2c(C#N)cnn2-c2ccc3ccccc3n2)cc1OC	12239421	YIBXMRWEUCJUPB-UHFFFAOYSA-N	435.465	3.110	30	40	IGEB	
COc1ccc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N1CCc2ccccc2C1	13692266	ATSPNISHVXGLPS-UHFFFAOYSA-N	438.509	3.035	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4oc(C)nc4c3)nnc12	22131591	LJVSAIFQBNOUCF-UHFFFAOYSA-N	446.492	3.411	30	40	IGEB	
Cc1cc(N2CCN(CC(=O)NCc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	24974938	AXRCHWMQVAQYMT-UHFFFAOYSA-N	438.535	3.106	30	40	IGEB	
CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OC)cc2OC)c(C#N)c1C	57315759	UZKLFSZWGIZLBQ-UHFFFAOYSA-N	433.511	3.249	30	40	IGEB	
COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)CC2)cc1	59408810	CHDIGQLUUHEUJK-IMBWNBOCSA-N	436.552	3.231	30	40	IGEB	biogenic
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccc(F)cc2)CC1	61992845	FIUCPZNGVDJLBY-NMVSFQQOSA-N	428.548	3.475	30	40	IGEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c(OC)c1	102753667	JUXGDJVBPZEAJZ-NHFXJNLRSA-N	437.452	3.005	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)s1	223281349	PERULZVVUOIUTC-GFCCVEGCSA-N	442.588	3.008	30	40	IGEB	
COc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)c([N+](=O)[O-])c1	409344668	HZIQVIPRYHEUQU-UHFFFAOYSA-N	433.424	3.309	30	40	IGEB	
COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCc2ccc(C#N)cc2)c1	3269459	VEYNUVJFYFMQCA-UHFFFAOYSA-N	438.461	3.430	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1Cl	9065601	QMEOOQIPEYGOSJ-WOOAAIBNSA-N	432.879	3.471	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])cc1	9226682	ARPICAMYFORDDL-INIZCTEOSA-N	445.497	3.364	30	40	IGEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)c1OC	13691072	SHXQHVUSGRRKBM-HXUWFJFHSA-N	448.479	3.217	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32506470	AOWDKYVYDJVQCT-FXSDRVPOSA-N	449.367	3.236	30	40	IGEB	
Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O	57493610	AGPWYQUSRFZGPU-UHFFFAOYSA-N	434.452	3.172	30	40	IGEB	
C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)nc3cc(C)ccn3c2=O)cc1OC	96115971	AJBUKSKTPXHLRL-QGZVFWFLSA-N	438.480	3.367	30	40	IGEB	biogenic
CC(C)C(=O)[C@H](C#N)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	103503244	WZWXDEOTCSYELS-AWEZNQCLSA-N	430.448	3.040	30	40	IGEB	
C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1	216871250	UXGWINIFGYQAIS-UHFFFAOYSA-N	449.960	3.093	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc(OC)c1OC	409166350	FCINIQYQUYVBMW-FOWTUZBSSA-N	438.505	3.272	30	40	IGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O	791521	GDLQFODUNAWIBP-HXPMCKFVSA-N	431.872	3.403	30	40	IGEB	
Cn1c(Sc2nc(Cl)ccc2/N=C/c2ccc(Cl)cc2O)cc(=O)n(C)c1=O	2239887	FDPAQKXBAPAERP-ZVBGSRNCSA-N	437.308	3.393	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc([N+](=O)[O-])cc1	8921079	RNYYGDPLPJVCPS-SELCWUDQSA-N	429.498	3.420	30	40	IGEB	
Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])c2C)cc1	9097271	VDDBWPFDFUKKAO-WSDLNYQXSA-N	427.486	3.404	30	40	IGEB	
O=C(Cc1c(F)cccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	9579752	WWJYTXDCEZCXHI-AWBIDYJKSA-N	438.933	3.323	30	40	IGEB	
COCCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C#Cc3ccccc3)c2)cc1	12897879	UXLSGMMJLKDEDK-UHFFFAOYSA-N	434.517	3.263	30	40	IGEB	
CC[C@H]1c2ccsc2CCN1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	15547290	UCKVNFNLJSXYGU-SFHVURJKSA-N	446.598	3.167	30	40	IGEB	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	19805609	HJWMAMDWRAASFM-IBGZPJMESA-N	430.457	3.389	30	40	IGEB	
O=C1/C(=C/NCc2ccccn2)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21	20575786	BNSRNLLCTNJTKG-PDGQHHTCSA-N	429.498	3.446	30	40	IGEB	
O=C(O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97944893	WRCYUMJBOHRCEH-UHFFFAOYSA-N	435.136	3.316	30	40	IGEB	
C=CC/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1	102934011	RUHWNZWCJGOJSC-KHOFPDMRSA-N	443.550	3.199	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@H](CC)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c2ccccc21	103129993	JACYHYKXQAODKK-JSAFQYNZSA-N	435.911	3.256	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1cc(C)ccc1C)S(C)(=O)=O	220541835	IXXCDNGEKPFZCX-FQEVSTJZSA-N	443.569	3.403	30	40	IGEB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222723307	VYEFPZFOZIONMW-UHFFFAOYSA-N	427.526	3.338	30	40	IGEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1	225497815	BIKALSXJJICEEF-UHFFFAOYSA-N	430.526	3.299	30	40	IGEB	
N#Cc1ccc(NC[C@H]2CC[C@]3(COCCN(C(=O)Cc4cccc(Cl)c4)C3)O2)nc1	306144983	ZTXHERDUOCBSMW-OFNKIYASSA-N	440.931	3.038	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	408679669	JPVITNPRRSWHAW-UHFFFAOYSA-N	449.960	3.441	30	40	IGEB	
C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408814315	OXRFHUPXOBVILX-FOWTUZBSSA-N	425.238	3.128	30	40	IGEB	
CCN(CC)S(=O)(=O)c1cc(N/N=C(/C(C)=O)C(=O)OCc2ccccc2)ccc1C	9662279	GNLAVDSCRTWWOV-FLFQWRMESA-N	445.541	3.126	30	40	IGEB	
Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)cc1	12421112	UFAWBUPACRGTTF-UHFFFAOYSA-N	438.509	3.155	30	40	IGEB	
Cc1nn(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c(=O)c(C#N)c1C	14249066	PHBQRSJLETWUMB-LJQANCHMSA-N	435.871	3.356	30	40	IGEB	
CCOc1ccc2nc(NC(=O)C(=O)[C@@H](c3cnc4ccccc4n3)[N+](=O)[O-])sc2c1	17216030	DLUKXIDVIYRRFN-QGZVFWFLSA-N	437.437	3.164	30	40	IGEB	
Cc1ccc(N/C(N)=N/c2nc(O)cc(CSc3nnnn3-c3ccccc3)n2)c(C)c1	20477910	NGQWSTQHSMJENJ-UHFFFAOYSA-N	447.528	3.125	30	40	IGEB	
COc1cccc(NC(=O)COc2nc(N3CCCC3)c3c(c2C#N)CC(C)(C)OC3)c1	71280024	DMCSQBZVUKFNQE-UHFFFAOYSA-N	436.512	3.431	30	40	IGEB	
C=CCc1cc(OC)cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1O	89614411	XXRVBSRDTBVQMG-UHFFFAOYSA-N	430.570	3.253	30	40	IGEB	
C=CCOc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	224404787	FLIYIXGQNXCNGU-UHFFFAOYSA-N	444.553	3.235	30	40	IGEB	
CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1C	408590017	NWCRHJMYTNPGFI-WXAOVAFWSA-N	431.492	3.412	30	40	IGEB	
C=CCOC(=O)N[C@H]1C[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	2385643	DSGCPQRUOSTFEF-YCRPNKLZSA-N	436.464	3.375	30	40	IGEB	
CS(=O)(=O)N(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)c1ccc(F)cc1	2716149	PMCVOFDJVDGBNH-GOSISDBHSA-N	440.496	3.402	30	40	IGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1	9580487	RVFJTAGKELLEKQ-VMDIXPSDSA-N	442.562	3.277	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O	13686292	XFQSZTUVKXEBPP-LJQANCHMSA-N	449.960	3.439	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1	20460466	VLWUHXAFPDMZIC-UHFFFAOYSA-N	441.553	3.170	30	40	IGEB	
O=C(CSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36452474	ALIPWBXUWQBBQF-UHFFFAOYSA-N	446.579	3.498	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)cc1OC	102799097	JWHNWBDRFLJBQY-MRJHHRETSA-N	441.480	3.089	30	40	IGEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218176624	NFUUGIVSNKMTLZ-BJLQDIEVSA-N	433.869	3.081	30	40	IGEB	
NC(=O)C(=NNc1ccccc1Cl)C1=NC(=O)/C(=N/Nc2ccccc2Cl)S1	409415737	SBIMSFZOQGCQDV-VLIYBTCBSA-N	435.296	3.344	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccccc1C	9263886	UVNYRDIMWWYCIS-UHFFFAOYSA-N	448.552	3.361	30	40	IGEB	
N#CCc1ccc(OC[C@H](O)Cn2c(CNC(=O)c3ccccc3)nc3ccccc32)cc1	14289416	VSWMFULSZGXKDR-OAQYLSRUSA-N	440.503	3.472	30	40	IGEB	
Cc1cc(C(F)(F)F)n2nc(C(=O)O/N=C(\N)c3ccc([N+](=O)[O-])cc3)c(Cl)c2n1	19637119	OQUVRSJXTGODNU-UHFFFAOYSA-N	442.741	3.095	30	40	IGEB	
COc1cc(/C=C2\SC(=S)N(c3ccc(C#N)cc3)C2=O)ccc1OCC(=O)O	33568905	XAGKDTUWPDHYQF-MFOYZWKCSA-N	426.475	3.436	30	40	IGEB	
COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O	48987997	UXTWNRJWJSKGPF-UHFFFAOYSA-N	427.464	3.022	30	40	IGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2)s1	102567958	WACJXJUFNOIHKA-GHNGSUTGSA-N	435.461	3.244	30	40	IGEB	
CCSC1(SCC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(OC)c(OC)c3OC)[C@]12C#N	102977144	JQPWBOSVYPFINP-NEWSRXKRSA-N	432.571	3.360	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1	103996710	MNUCRNKASQHMCW-CBLITQMPSA-N	437.492	3.477	30	40	IGEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(C(=O)OC)cc3)c(C#N)c2=O)cc1	409197360	CQZKEYBNVIGOPV-MLPAPPSSSA-N	445.431	3.158	30	40	IGEB	
O=C(C[C@H]1S/C(=N\N=C\c2ccccc2O)NC1=O)Nc1ccccc1C(F)(F)F	992283	NVPLZHFFVLOYHX-GQLBNTDBSA-N	436.415	3.361	30	40	IGEB	
C=CCN(CCN(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	1632241	UDNSUTPXNIYEDB-UHFFFAOYSA-N	448.610	3.357	30	40	IGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	9232442	MFFBUNHCPRWXBF-QGZVFWFLSA-N	444.513	3.198	30	40	IGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1	12412963	VDAQUSVMOXSOLC-DGGJZMOXSA-N	435.476	3.194	30	40	IGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccccc1	12636875	XDWDMEAYSFKOGD-HLGQQVFSSA-N	447.513	3.029	30	40	IGEB	
COc1ccc(OC)c(/N=C2\SCCCN2C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1	12868476	DDTMYDDOKYUTOT-JSXUFUSWSA-N	435.571	3.111	30	40	IGEB	
CCNC(=O)C[C@@H]1S/C(=N\Cc2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O	13880227	XYHNAOPVZFFAHU-ZPKJPUMHSA-N	441.553	3.230	30	40	IGEB	
N#Cc1c(CCCNC(=O)c2cncn2-c2ccccc2)nn(-c2ccc(F)cc2)c1N	31779103	SJQBPYFFTCHWKU-UHFFFAOYSA-N	429.459	3.014	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)cc1	32503749	NNYQRHIBNIWADQ-YMYHBSLRSA-N	448.997	3.488	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	32505883	OTWOTAUTCKRLCO-VZEUZJINSA-N	446.978	3.005	30	40	IGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102644123	AOBVSKMORSBCRR-QVRGASTFSA-N	427.478	3.135	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	103715800	JSZKWYHMLPEIIR-AWEZNQCLSA-N	442.313	3.357	30	40	IGEB	
CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCC(N)=O	409072447	SAUZZIUTXGHUEB-NUGSKGIGSA-N	426.351	3.322	30	40	IGEB	
COc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)ccc1O	8683456	PVIDJCORVZJLET-CIAFOILYSA-N	427.486	3.054	30	40	IGEB	
C=CCn1c(=O)c2c(nc3n(-c4ccccc4OC)c(-c4ccccc4)cn23)n(C)c1=O	9713289	DGXREFQAFDMGMH-UHFFFAOYSA-N	427.464	3.000	30	40	IGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@@H]1CCS(=O)(=O)C1	12801127	ZSVYIWRIQMZNNZ-CHWSQXEVSA-N	440.978	3.139	30	40	IGEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)c(C#N)c1C	17995134	PAHXOMWGYRZQCF-BETUJISGSA-N	433.555	3.287	30	40	IGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1	33834222	LWPJFHKWOYSMKW-HNDQOOCDSA-N	427.497	3.347	30	40	IGEB	
CCc1nn2c(ncc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccc(Cl)cc1	40397495	BCTXZCYRKVJMMR-MRXNPFEDSA-N	428.901	3.483	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)cc1	102489719	SRSROXUFCLRZTH-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)CC	409357426	QHABIHVNLUSWFS-CYBMUJFWSA-N	426.429	3.469	30	40	IGEB	
C=CCNC(=O)c1c(N)n(Cc2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12	2265183	UHJSSKHSRJYCAZ-UHFFFAOYSA-N	447.495	3.157	30	40	IGEB	
C[C@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N1CCN(c2ccccc2)CC1	8747606	NZIRBDMMFDBQGI-FQEVSTJZSA-N	449.555	3.424	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccccc1C#N	9507304	BCOYGBGUSUHKPV-UHFFFAOYSA-N	443.525	3.149	30	40	IGEB	
COc1ccc2[nH]cc(CC/N=C(/c3ccc(C)cc3)C3C(=O)N(C)C(=O)N(C)C3=O)c2c1	16957093	QPXVVGFSEZRHNX-ROMGYVFFSA-N	446.507	3.183	30	40	IGEB	
COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN3CCN(C)CC3)C1=O)cn2C	20647446	AWGLVRNIGBEMOU-FSJBWODESA-N	433.508	3.256	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(C)cc1F	32579616	GEMWCUXASJKGLC-UHFFFAOYSA-N	429.477	3.165	30	40	IGEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	1547206012	ZUSLTNVVLZIBMU-XVBOWRCYSA-N	446.540	3.227	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1cccs1	11914281	ZFTKLPCBIZPDIR-CZUORRHYSA-N	437.926	3.167	30	40	IGEB	
COc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1S(=O)(=O)N(C)C	13693104	RYXRZNMOQSAMPK-UHFFFAOYSA-N	426.498	3.127	30	40	IGEB	
C=CCNc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)C[C@H](c1ccccc1)C2	20801864	JTBMSPKRYCWFBT-LJQANCHMSA-N	441.539	3.104	30	40	IGEB	
CCOc1c(I)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OC	408749843	JLEXOAQZVXKBTG-QGMBQPNBSA-N	442.213	3.448	30	40	IGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl	408815612	XJPJPYZXJVVEDC-OQLLNIDSSA-N	427.800	3.479	30	40	IGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccc2c(c1)OCO2	9373114	JCPNJLWRVMVHTA-DEDYPNTBSA-N	434.474	3.190	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	9446562	ACQXCZXEOMESSX-HEBPFEOISA-N	438.933	3.323	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	9448159	RGFPZEQXRZASNX-NCUQJHPUSA-N	432.542	3.450	30	40	IGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(O)c1	13483052	DXBGEEHCVDWSJQ-LPLGYCIKSA-N	439.508	3.491	30	40	IGEB	
Cc1cc(N(CCC#N)CCC#N)ccc1/C=C(/NC(=O)/C=C/c1ccccc1)C(N)=O	16957951	WKVVCKSPVDUDAC-FKECCLLJSA-N	427.508	3.285	30	40	IGEB	
Cc1c(C)c2c(c(C)c1O[C@@H]1CCCCO1)CC[C@](C)(C(=O)ON1C(=O)CCC1=O)O2	100006042	WDEFWOPTRFWZLM-AUSIDOKSSA-N	431.485	3.208	30	40	IGEB	in-vitro
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(O)c3)ccc2O1	102645929	XMFMLDHMIUKMHT-IXBTYZTBSA-N	436.508	3.089	30	40	IGEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccnc1	102740845	YJHNPBZGKNVZOW-UYTDBDHRSA-N	426.429	3.016	30	40	IGEB	
C=CCOc1c(Cl)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408572217	QVMPVBZAMQQGHK-ITVLPCRDSA-N	443.887	3.482	30	40	IGEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C	2660878	SBGRHFQRAZSGQP-UHFFFAOYSA-N	430.526	3.115	30	40	IGEB	
COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccc(C#N)cc3)c2)cc1	5941102	NXVTZEDZZYBQKH-UHFFFAOYSA-N	437.477	3.385	30	40	IGEB	
COc1ccccc1CN1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21	8971878	YXURCQSWPOBDNR-WLSHBCHJSA-N	436.599	3.263	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1OC	9046344	HTIBZABCJXZQMF-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccncc3)ccc2O1	13110727	XVROKXSANWHAFJ-OPAMFIHVSA-N	444.491	3.270	30	40	IGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1OC	13116437	MGIYTZWSQVRRQJ-JHGXHUTESA-N	427.482	3.374	30	40	IGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(O)c1	13483058	DXBGEEHCVDWSJQ-XFPJRNFQSA-N	439.508	3.491	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(O)c(OC)c2)cc1	19153193	BXZPWPOCKFPHRO-DYESRHJHSA-N	439.464	3.167	30	40	IGEB	
COC(=O)C(C(=O)CSc1nccn1-c1ccc(OC)cc1)=C1Nc2ccccc2N1	23138826	ICNUKILOGVLLRC-UHFFFAOYSA-N	436.493	3.464	30	40	IGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccnc1	36037531	VXHDNWGFOLWMBG-ZMYBRWDISA-N	438.505	3.077	30	40	IGEB	
Cc1nc(Nc2nc(C(=O)NCc3ccncc3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294321	PNMMDQPSCLFGKJ-QGZVFWFLSA-N	448.556	3.013	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3c4ccccc4C[C@H]3C)nnc12	3256994	ULWSXCUQLUUZNE-OAHLLOKOSA-N	431.521	3.300	30	40	IGEB	
C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1	8917386	LEVAXAKWNMRJEP-OAHLLOKOSA-N	437.974	3.238	30	40	IGEB	
Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)Nc1cccc(C#Cc2cccs2)c1	27861163	JXEBPJWBSZZAQC-AWEZNQCLSA-N	429.523	3.058	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)SC1=S	409330354	LIQZJSJWKYPGEZ-JYRVWZFOSA-N	428.329	3.388	30	40	IGEB	
Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(O[C@H](C)C(=O)O)cc1	409405546	HSOVTPVNNXYNEH-AUVQURDESA-N	447.491	3.087	30	40	IGEB	
C=CCN1C[C@@H](C(=O)N(CCCN(C)C)C(=O)NCC)C=C2c3cccc4c3[C@@H](C=N4)C[C@H]21	1570003143	AYKVVZPJQAWKPW-SELNLUPBSA-N	449.599	3.269	30	40	IGEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1ccccc1	8221820	JSOQOUDDGOJDES-INIZCTEOSA-N	427.574	3.496	30	40	IGEB	
CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OC)cc2)n(C)c1=O	8434757	GTRAWDQSCWWSLU-UHFFFAOYSA-N	425.533	3.418	30	40	IGEB	
C[C@H](C(=O)Nc1sccc1C#N)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	9578747	WJTSCJCKWUWIIV-CYBMUJFWSA-N	426.498	3.026	30	40	IGEB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2cc(Cl)c3c(c2)OCO3)C1=O	9986890	INMDHEPEXIGFKO-URIFTPLASA-N	437.786	3.471	30	40	IGEB	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1cc(OC)c(OC)c(OC)c1	17316776	ZIXVZKADWVKGPF-MRXNPFEDSA-N	443.525	3.472	30	40	IGEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1	21548840	TWNGRIFFVOCZDQ-UHFFFAOYSA-N	429.523	3.111	30	40	IGEB	
Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S1	409241388	SGRDIHGUMZGVHT-ZHZULCJRSA-N	437.521	3.124	30	40	IGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	9447147	YSKYGXACGDRDLS-NCCQTLTRSA-N	438.590	3.436	30	40	IGEB	
C=CCN1CCN(C(=O)Cc2cccnc2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	19015529	YKTXOTFUACGNSC-RUZDIDTESA-N	440.547	3.402	30	40	IGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OCC	20265302	IAAOFJLNGDWBRZ-FQEVSTJZSA-N	428.485	3.217	30	40	IGEB	
C=CCn1c(Sc2nc(C)nc3sc4c(c23)CCC4)nnc1[C@@H]1CCS(=O)(=O)C1	40023359	FHKCLQIMCKSUQM-GFCCVEGCSA-N	447.611	3.319	30	40	IGEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)n1	102736746	VLARRMVELHKXLU-WOOAAIBNSA-N	428.920	3.120	30	40	IGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1	102738599	MPDQEUGWGUHASQ-LFVOPCPISA-N	430.936	3.064	30	40	IGEB	
C#CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O	408896712	HODMKDYVRVZBFZ-VBKFSLOCSA-N	439.265	3.436	30	40	IGEB	
NC(=S)N/N=C/c1ccc(OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cn1	1731497	RVBSAHUEAWPHMO-IGCPIRJNSA-N	433.704	3.193	30	40	IGEB	
CCOC(=O)c1sc(N/N=C(\C(C)=O)C(=O)Nc2ccccc2)c(C(=O)OCC)c1C	2680246	YTIVLGKAMBZDOL-XQNSMLJCSA-N	445.497	3.406	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)cc1	13943462	POXDQLKYMPONKU-FNWSHLARSA-N	441.509	3.462	30	40	IGEB	
COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1C#N	18193088	FQPKEMYKFXJPLU-LSCVHKIXSA-N	438.421	3.374	30	40	IGEB	
COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2C[C@H](OC(C)=O)[C@]13C	119178510	NXTSPHOCELLCKP-ISPAVVHJSA-N	448.556	3.423	30	40	IGEB	
N#CCNC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br	2082432	UUSZURSXHZGITF-UHFFFAOYSA-N	430.209	3.492	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@]12C(=O)N(C)c1ccccc12	9556897	OWJAUARNYIBGRF-QHCPKHFHSA-N	440.883	3.085	30	40	IGEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCCN(C)C)cc3)c(=O)c2c1	20716453	WNAYBCNPEQPACX-UHFFFAOYSA-N	434.540	3.331	30	40	IGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccc(F)cc4)n(CC(C)C)c3nc12	102476588	AJWLBTFBKYWFSA-HFTWOUSFSA-N	429.455	3.366	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c(OC)c1	102749690	QUXGLZYSGFDMGB-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)NCCCN(C)C)cc1)S(=O)(=O)c1ccc(C)cc1	224479711	YRNDIADASVVCAL-UHFFFAOYSA-N	429.586	3.053	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1	225707246	HHCQNVJJAWFKKT-ZDUSSCGKSA-N	444.991	3.261	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	245228681	CEELCFLQRUKMKR-IJMXOLJRSA-N	431.377	3.097	30	40	IGEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc([N+](=O)[O-])cc1	409341597	FOEOPDMCFDFQMA-UHFFFAOYSA-N	446.419	3.480	30	40	IGEB	
COCCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)SC1=Nc1ccccc1	409384450	CCMFGXGNSWJAII-QUXILYDTSA-N	434.521	3.377	30	40	IGEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc(C(=O)O)c1	409403606	INDQSCNLHAKXFZ-SNHGZMDHSA-N	446.459	3.113	30	40	IGEB	
CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccccn3)n[nH]2)c(C#N)c1C	13566171	LEMTYIGFVUWMJO-UHFFFAOYSA-N	428.499	3.016	30	40	IGEB	
C=CCNC(=O)CN(CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C	21324951	YFVQOWLTVXRZSF-UHFFFAOYSA-N	436.556	3.102	30	40	IGEB	
Cc1ccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCC(C)CC4)c(C#N)c32)cc1	25748188	YYEGHJBIMDVUMD-UHFFFAOYSA-N	427.512	3.431	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)OC)SC1=S	409338924	CCMJGSJRQRTUIN-JYRVWZFOSA-N	428.329	3.388	30	40	IGEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCc4ccccn4)cs3)n2)C1	585293328	FCJXXGCUVDATFB-INIZCTEOSA-N	433.541	3.310	30	40	IGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)O	1531282408	UPCMVZUZBRAUMY-SSDVNMTOSA-N	444.285	3.457	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@H](C)CCc3ccccc3)nnc12	3338331	FHEWVIFDKQBYEV-QGZVFWFLSA-N	447.564	3.460	30	40	IGEB	
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccccc4)C2)C3)c1	8295042	SQNOWCZYSSHZEL-AZUAARDMSA-N	431.517	3.195	30	40	IGEB	biogenic,in-vitro
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	19629720	YIZDARRTKYQJSN-OAQYLSRUSA-N	439.512	3.366	30	40	IGEB	
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1	22532394	DCECCLPBPITXDV-NRFANRHFSA-N	425.554	3.366	30	40	IGEB	
O=C1c2ccccc2C(=O)N1/N=C/c1cc(Br)c(I)o1	59105175	ZLJGGULWKRSAPE-OMCISZLKSA-N	445.010	3.277	30	40	IGEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101300016	LXPASGDRIXDLRW-QZDOXPCSSA-N	435.615	3.324	30	40	IGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)c2C#N)C1	3417134	VCXWODCWVFJZMI-ZLOXQWCVSA-N	434.521	3.077	30	40	IGEB	
COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3cc(Br)ccc3OC)C2=O)cc1	3579681	CXELKFASCALHDN-GWJWUGQSSA-N	432.274	3.267	30	40	IGEB	
CN(c1ccccc1)c1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	9140359	BTQZZOQNQAQFLO-HYARGMPZSA-N	425.470	3.456	30	40	IGEB	
CCc1ccccc1/N=C1/S/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C(=O)N1C	9261133	RQRVVOZINNHJSJ-DBPHPPTCSA-N	425.510	3.356	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc4c(c3)OCCO4)nc12	12551123	NTIBCJNNFRMETE-UHFFFAOYSA-N	449.536	3.227	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	13557300	XSALPOSTKRJCBU-FWRKBDRZSA-N	434.970	3.180	30	40	IGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O	18142334	GDLQFODUNAWIBP-CWTRNNRKSA-N	431.872	3.403	30	40	IGEB	
N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1	32072366	KQQNMKNWEDTYBC-SFHVURJKSA-N	440.301	3.145	30	40	IGEB	
COC(=O)[C@](O)(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)F	98042929	ZLYZQJBBIZFZCO-SNVBAGLBSA-N	445.209	3.381	30	40	IGEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1	226085627	WSUMEBJAZMCVAN-UHFFFAOYSA-N	435.505	3.249	30	40	IGEB	
COC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)c1	408586431	CBKUNZARYTYNRK-CVWKSKFMSA-N	431.492	3.412	30	40	IGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cnn1-c1ccccc1	4042115	HGDWZPLKFIHLJB-HXUWFJFHSA-N	436.537	3.382	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(/N=C/c2ccc(OC)cc2)c1	9580266	NFWUOXPWUVAZSN-HAVVHWLPSA-N	431.558	3.313	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	18251788	VRQVENFYQRODFU-VARNECKGSA-N	446.569	3.446	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32635153	AFGULCOIOPSFKY-WXRSUEGYSA-N	431.377	3.097	30	40	IGEB	
O=C(CN1CCN(C(=O)NCC#Cc2ccccc2)CC1)Nc1ccccc1C(F)(F)F	32802876	OCHVLKQVJHJDJG-UHFFFAOYSA-N	444.457	3.023	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@]12C(=O)N(C)c1ccccc12	102896961	NVMLOAXZUYEHEM-BAVOEBSPSA-N	446.459	3.022	30	40	IGEB	
COC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)cc1	408586121	BJKSOBRHJLPQED-JNVMQLBYSA-N	431.492	3.412	30	40	IGEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCC(=O)O	408912785	RZOXFJMXNIXJJK-GXHLCREISA-N	439.222	3.060	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC	409070171	KYQMWWVDQJBSOG-LICLKQGHSA-N	437.408	3.007	30	40	IGEB	
COc1cc(OC)c(OC)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409282343	NKDRMAAPHRFHRS-UHFFFAOYSA-N	432.274	3.375	30	40	IGEB	
N#Cc1nc2c(-c3nc4ccccc4s3)c(N)n(NC(=O)c3ccccc3)c2nc1C#N	1809262	BCZWKEFWZYLWJT-UHFFFAOYSA-N	436.460	3.417	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccs1	4766707	OPNOQFNEPIKROC-DUXSXAKTSA-N	447.553	3.329	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1	8694882	MYADFBJIQKYURA-RKKARLDVSA-N	438.524	3.467	30	40	IGEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309657	ISENVSQBVQMUBI-LSDAEQDQSA-N	426.869	3.370	30	40	IGEB	
CCCc1nc(N2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)c(C#N)c2c1CCC2	9410543	QASOSTYFBQQWEI-UHFFFAOYSA-N	433.556	3.164	30	40	IGEB	
COc1cccc(NC(=O)CN2CCN(c3nc(C(C)C)c4c(c3C#N)CCC4)CC2)c1	13593333	FFIAVTFAQNCECM-UHFFFAOYSA-N	433.556	3.335	30	40	IGEB	
CN(C1CCCCC1)S(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(C#N)c1	96997101	VOPYJWSWBPAXBR-UHFFFAOYSA-N	433.555	3.312	30	40	IGEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1	102926709	CPEONOANZPUSCJ-NYSCORLISA-N	437.492	3.477	30	40	IGEB	
Fc1cccc(CO/N=C/N/C(S)=N/c2ccc(I)cn2)c1	8857337	OJQODQKRJYHXHK-UHFFFAOYSA-N	430.246	3.492	30	40	IGEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@@H](C)C(=O)Nc1nnc(C)s1	9290120	SPAFALFASHFLBP-LBPRGKRZSA-N	430.559	3.343	30	40	IGEB	
C=CCN(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(Cl)c1	9441664	DCMQWJCXRURESL-UHFFFAOYSA-N	443.352	3.495	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1	9471247	MCZFEYGYCKFITL-IBGZPJMESA-N	429.856	3.336	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1	12411664	YETONSSEUAQHSQ-UHFFFAOYSA-N	429.458	3.121	30	40	IGEB	
COc1cc(C(=O)N2CCN(c3nc4ccc(C)cc4cc3C#N)CC2)cc(OC)c1OC	13511476	FBGAWUFFTJSJAF-UHFFFAOYSA-N	446.507	3.403	30	40	IGEB	
O=C1N/C(=N\N=C2\S[C@H](CC(=O)c3ccccc3)C(=O)N2Cc2ccco2)CS1	16779535	DYIIUZNCITVYSY-JOJWKMGHSA-N	428.495	3.123	30	40	IGEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4ccncc4)nn32)cc(OC)c1OC	16943515	UCUSSTJHLAAKSR-HXUWFJFHSA-N	433.468	3.388	30	40	IGEB	
C=CCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2ccccc2-c2ccccc2)C1=O	19291162	KYXOWUODBPCMKN-QFIPXVFZSA-N	428.536	3.416	30	40	IGEB	
N#Cc1ccnc(N2CCN(C(=O)CCC(=O)c3ccc(Br)cc3)CC2)c1	31078277	VVGZXHRSEWPZRU-UHFFFAOYSA-N	427.302	3.027	30	40	IGEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	32639330	GNNFBPCUWWZOOO-DRYFDLRVSA-N	437.768	3.114	30	40	IGEB	
O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1	34914588	VXEFZVXZLQIBQK-VMPITWQZSA-N	430.438	3.004	30	40	IGEB	
CC(=O)Nc1ccc(S[C@H](C)C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1	48249512	QDUNRXVROAKJMQ-CQSZACIVSA-N	439.541	3.211	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(S(N)(=O)=O)ccc21	100875567	WDEWSNGURDGQGM-FXBPSFAMSA-N	440.333	3.031	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)cc1	101288089	LWBUDMLXVUYDLN-HOGKFDNTSA-N	435.524	3.410	30	40	IGEB	
COc1ccc(/C=C2\Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C2=O)cc1OC	9236486	IFHIBYHHFDKJDQ-MOSHPQCFSA-N	425.437	3.459	30	40	IGEB	
C=CCn1c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c1C	9987777	BOXPWRUMGSLJCI-UHFFFAOYSA-N	440.521	3.149	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCC)c1	13482430	FPNNMCBFQCCFTR-CYFNAFFESA-N	427.497	3.261	30	40	IGEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3ccc(OC)cc3)[C@@H]2C1=O	13732178	ZLOWCUJLNZQMBH-AFXVXQJMSA-N	428.488	3.339	30	40	IGEB	
CCOC(=O)c1oc2ccc(Br)cc2c1Cn1nc(C)c(C)c(C#N)c1=O	21737005	HDCJCJXFJINZPD-UHFFFAOYSA-N	430.258	3.466	30	40	IGEB	
CCNC(=S)N/N=C/c1cc(I)c(O[C@@H](C)CC)c(OC)c1	33721037	HBIKANQBXINHHZ-NTOSSWPYSA-N	435.331	3.295	30	40	IGEB	
C=CCN1C[C@H](C(=O)N2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)CC1=O	72390182	BZPBOTFJDJGHOH-UONOGXRCSA-N	436.434	3.291	30	40	IGEB	
CC(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302275	PMULJQVOEVFKBT-ANUZPMASSA-N	444.578	3.490	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	101303959	XSALPOSTKRJCBU-QNWGQDPCSA-N	434.970	3.180	30	40	IGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)ccc2O1	102771507	NHKCOMLHHONYQB-RHVFDXGSSA-N	433.464	3.312	30	40	IGEB	
COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCc1ccccc1C#N	113834725	BTBAPQICSGDNOG-GIJQJNRQSA-N	440.502	3.432	30	40	IGEB	
CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	8974663	MGTNOYDBZMEPFS-XYBFLQDLSA-N	436.477	3.233	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1	18142888	VYEHWHLDMJDOPU-QGZVFWFLSA-N	432.270	3.028	30	40	IGEB	
N#Cc1ccnc(N2CCN(Cn3nc(-c4cccs4)c4ccccc4c3=O)CC2)c1	31732774	UAXMUKVJEZZJRN-UHFFFAOYSA-N	428.521	3.171	30	40	IGEB	
COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C#N)c3)c2c1=O	48988002	NLFXBYMTMPBMAZ-UHFFFAOYSA-N	427.464	3.022	30	40	IGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1cccc(Br)c1	101100268	LLABHFSLBXSDNV-GHNGSUTGSA-N	444.329	3.218	30	40	IGEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)n1	102736748	VLARRMVELHKXLU-LFVOPCPISA-N	428.920	3.120	30	40	IGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102926182	DPFMCYIVZSASJN-NHFXJNLRSA-N	432.436	3.303	30	40	IGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1cccc(C(=O)O)c1	409353107	GTWVYNNDZQWAJW-UHFFFAOYSA-N	445.431	3.270	30	40	IGEB	
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(F)cc1F	998871	IVCQHTTVNQJCOR-UHFFFAOYSA-N	441.467	3.266	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)o1	9008718	AZMNLHGMGBERAU-MRJHHRETSA-N	436.464	3.088	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1OC	9070662	YXWSFNSXJULJRD-HOGKFDNTSA-N	438.524	3.386	30	40	IGEB	
N#CC1(NC(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CCCCC1	9494123	SEFLUMWNLQOPPP-UHFFFAOYSA-N	444.535	3.105	30	40	IGEB	
CN(CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)S(=O)(=O)c1ccc(C#N)cc1	12890350	ZPZQCFAMSSKOKK-DEOSSOPVSA-N	445.544	3.353	30	40	IGEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	16741132	AKUGODNKBWLXNK-OFXSGMSSSA-N	431.377	3.097	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1cccs1	102646846	SWNOCRSUEBJXHO-WOOAAIBNSA-N	430.501	3.031	30	40	IGEB	
COC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2C)cc1	408590053	NYOLBFSHCANVEE-IIXWHHGKSA-N	443.503	3.268	30	40	IGEB	
Cc1ccccc1NC(=O)COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1	409364297	XAKCSLGGZQANRC-UHFFFAOYSA-N	428.448	3.310	30	40	IGEB	
C=C(C)CSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1CC	3125408	SSRAMBUJMMLWPH-UHFFFAOYSA-N	431.381	3.207	30	40	IGEB	
C=C(Br)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1	58017221	LXJXMKPCLCKBOY-NSHDSACASA-N	435.771	3.399	30	40	IGEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc(Cl)cc2Cl)C1=O	100507723	BDJITWBOUMJCIR-KGENOOAVSA-N	437.268	3.160	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309125	XOXLFNMRGRDFLA-YMYHBSLRSA-N	448.541	3.069	30	40	IGEB	
CN(C)c1ncc(-c2ccc(Cl)c(C#N)c2)c([C@H]2CCCN(C(=O)Cn3cccn3)C2)n1	257229381	FXWYIIPDMPPEAC-KRWDZBQOSA-N	449.946	3.337	30	40	IGEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC	409067208	OHQWQSGDUDZYIU-HMMYKYKNSA-N	430.460	3.492	30	40	IGEB	
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)c1OC	1529454317	XNNZRMFBZRLCLG-YBQFRYHPSA-N	445.313	3.243	30	40	IGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1	8740610	YMPUGCWPPGLAPS-YDJIHCHBSA-N	442.899	3.095	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)cc1	8982003	RJEXEYZQXQNQCI-NRFANRHFSA-N	448.523	3.100	30	40	IGEB	
N#Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)sc2c1CCCCC2	9493681	GRVOKHOTZUXCOW-CQSZACIVSA-N	441.509	3.012	30	40	IGEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c1	15133413	XIIMQYIJKFIVQX-ZMOGYAJESA-N	447.499	3.243	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015352	FTUMRBPZDMLJSW-DEOSSOPVSA-N	426.520	3.473	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32507520	CVKAXZCHFNPHKI-ZOSYWJFYSA-N	446.569	3.098	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634575	CEELCFLQRUKMKR-LIPKEOFVSA-N	431.377	3.097	30	40	IGEB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCNc3ncccc3C#N)cc2)cc1C	32933027	IUDJTCWJCPGBRN-UHFFFAOYSA-N	449.536	3.213	30	40	IGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101303225	GJVBXBTWVSSSOM-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311082	ISENVSQBVQMUBI-VDJZKRNCSA-N	426.869	3.370	30	40	IGEB	
CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1ccccc1C#N	409041882	KMRZKAOJXSTAPT-FRKPEAEDSA-N	442.269	3.479	30	40	IGEB	
C#CCOc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409403708	IZLYXBVBWRZDCC-DFEHZGFQSA-N	443.297	3.001	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	9059025	XSALPOSTKRJCBU-XCJAOTHZSA-N	434.970	3.180	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccc(C)cc1	9263873	GIBLTNLRRPMCMK-UHFFFAOYSA-N	448.552	3.361	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2ccc(NC(C)=O)cc2)cc1	9660469	YFMXFYLLKMQRCH-OPAMFIHVSA-N	430.468	3.056	30	40	IGEB	
C[C@@H](NCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccccc1F	13031440	PKTVXPSZRKJGMV-MRXNPFEDSA-N	446.548	3.366	30	40	IGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(F)ccc1Br	14839578	GBRURBCRAGVSRL-UHFFFAOYSA-N	440.294	3.311	30	40	IGEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315413	YSKYGXACGDRDLS-SJYAKKJOSA-N	438.590	3.436	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)cc1OC	102745860	OSULEZAJHQRKGT-HOGKFDNTSA-N	449.507	3.168	30	40	IGEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408729866	KHXSXBFNIQTUIL-IMEWXKHHSA-N	435.524	3.029	30	40	IGEB	
CS(=O)(=O)C1=NN(CC#N)c2c(-c3ccc(Cl)cc3)cnn2[C@@H]1c1ccccc1	1548338187	AITQIHSJPAJQQL-GOSISDBHSA-N	425.901	3.495	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	9580866	ZFVGKOYUKPDIAA-XUYQAASISA-N	436.505	3.199	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)cc1OC	13734715	TWKGSNWACJCWLG-QFIPXVFZSA-N	449.507	3.325	30	40	IGEB	
COc1ccccc1CN1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21	15894391	YXURCQSWPOBDNR-IBSNTXEOSA-N	436.599	3.263	30	40	IGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	20309877	SNWTYXLDFVWVFR-FQEVSTJZSA-N	439.468	3.057	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314703	POIAHPXMURGOAB-FZVFMAQTSA-N	432.542	3.368	30	40	IGEB	
COc1cc(/C=N\N2C(=O)CSC2=S)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409329916	ITNBSOQQQSZCJG-LSCVHKIXSA-N	448.438	3.498	30	40	IGEB	
CCOC(=O)c1n[nH]cc1CN1CCCC[C@H]1c1csc(Nc2ccc(C#N)nc2)n1	585295078	ZDBJCVOZILDBJU-SFHVURJKSA-N	437.529	3.780	30	40	IGEB	
CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc4c(c3)OCCO4)NC2=O)cc1	2623729	BEEYASKHOMMFSA-LJQANCHMSA-N	441.509	3.495	30	40	IGEB	
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3OCCC[C@H]31)C(=O)C(=O)N2c1ccccc1	8453224	SQDQHAHNHIOMCY-FMNCTDSISA-N	433.460	3.098	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1	12927795	WTDYTQKSGJFQMS-UHFFFAOYSA-N	442.928	3.373	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@@]12C(=O)N(CCC(C)C)c1ccccc12	14608311	HKANUNAWJJONJQ-ODCWNRFASA-N	438.524	3.334	30	40	IGEB	
C=CCNC(=S)Nc1cccc(S(=O)(=O)c2cccc(NC(=S)NCC=C)c2)c1	16138395	PSVUIJADFUWVSA-UHFFFAOYSA-N	446.623	3.464	30	40	IGEB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(C2(C#N)CC2)cc1	226066205	PNXAMQOZDOCURY-UHFFFAOYSA-N	433.917	3.163	30	40	IGEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408536391	RFPFKWUTFTXDRI-CQSZACIVSA-N	433.342	3.094	30	40	IGEB	
COC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2C)c1	408587809	HJUWECQCFAPMOL-DHDJLHHMSA-N	443.503	3.268	30	40	IGEB	
N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(C(=O)O)cc4)C3=O)o2)cc1	409188831	AYNLDRVSDIORJP-WOJGMQOQSA-N	443.440	3.348	30	40	IGEB	
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	2265163	GGIGGJVCUVXNTJ-AFUMVMLFSA-N	428.477	3.277	30	40	IGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1	6073510	FSHFUAHOWAYNRG-OAHLLOKOSA-N	427.888	3.013	30	40	IGEB	
CCCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(O)c1	12562108	ZLSOZUGCZTZNEX-KGENOOAVSA-N	448.501	3.320	30	40	IGEB	
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)N(c2ccc(S(N)(=O)=O)cc2)N=C1C	96193276	LZRIFXNHMRSTJN-PDGQHHTCSA-N	431.901	3.358	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)cc1	101312852	WAVZKEZDBGVSBD-SFEJASTKSA-N	444.578	3.156	30	40	IGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@@H]12	409180132	WOXGKNMHOASSQZ-ZKKFKWFVSA-N	442.402	3.484	30	40	IGEB	
O=C(O)COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccnc2)cc1	8846465	KPEYDTZZKRDUDS-OAQYLSRUSA-N	430.416	3.328	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(Cl)cc2)cc1	9244133	RIYZHVVDJSWNCO-FQEVSTJZSA-N	445.899	3.326	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	9333799	BRAWZWGDUMFEQN-YDJIHCHBSA-N	441.459	3.497	30	40	IGEB	
C=CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1	12379087	YFERFOGTJPLYJI-HDMKZQKVSA-N	426.416	3.417	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccncc3)ccc2O1	13110729	XVROKXSANWHAFJ-ZHRRBRCNSA-N	444.491	3.270	30	40	IGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c1C	13692614	CZQRRBSHYFNHDY-GOSISDBHSA-N	445.541	3.010	30	40	IGEB	
COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@@H]43)CC2)c1	59409336	SGDNDBSJHXDOKR-KJGALXHASA-N	440.584	3.344	30	40	IGEB	biogenic
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	101309556	ZFVGKOYUKPDIAA-OLRZEJHZSA-N	436.505	3.199	30	40	IGEB	
C=CCNC(=O)c1c(N)n(-c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12	2224976	YFQSTPRDDRKSNX-UHFFFAOYSA-N	433.468	3.098	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)nnc1-c1ccncc1	8735881	QXUQGFLTBJLCJO-UHFFFAOYSA-N	434.525	3.149	30	40	IGEB	
COc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316210	UECYXHNZVUYDEX-JUQVVLDHSA-N	436.942	3.264	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1	102930212	MLJQQXSZBFZWDP-JBCNATCCSA-N	441.480	3.089	30	40	IGEB	
C[C@H]1CCc2c(sc3nnn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c23)C1	1784824	GOSLRTYWFBZBKF-JTQLQIEISA-N	425.539	3.038	30	40	IGEB	
Cc1c(Cl)cccc1NC(=O)C[C@H]1S/C(=N/N=C/c2cc(C#N)n(C)c2C)NC1=O	3281545	ATGMZVKQQXXBMR-OLGPUJBVSA-N	442.932	3.117	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3C)C2)[C@@]12C(=O)Nc1ccccc12	6545789	AIEFIJJVTZQOCU-QWXGXRTQSA-N	444.487	3.349	30	40	IGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556979	VVROYQCSKGVOGZ-AREMUKBSSA-N	446.503	3.297	30	40	IGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CO)CC(C)C)ccc3C2=O)cc1	12896292	YVHMMYTZEFZWTL-SXOHWRJOSA-N	425.481	3.213	30	40	IGEB	biogenic
Cc1csc([C@@H](C#N)C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n1	14201457	QYLZMETVTXKCIS-SFHVURJKSA-N	430.489	3.123	30	40	IGEB	
C=CCNC(=O)[C@H](C)Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC	21604678	HACJPXPMSSLHCI-HNNXBMFYSA-N	436.603	3.014	30	40	IGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1	24984119	KNGBMEBSGOLGPV-FQEVSTJZSA-N	442.537	3.290	30	40	IGEB	
COc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c2c1	32070128	CZNWIXVLRIYQOL-QHCPKHFHSA-N	445.523	3.270	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)s1	225530449	CREHQESWYXEHET-AWEZNQCLSA-N	438.600	3.164	30	40	IGEB	
CC1([C@]2(O)CC[C@H]3[C@H]4C[C@@H]5O[C@@]56CC5(CC[C@@]6(C)[C@@H]4CC[C@]32C)OCCO5)OCCO1	1570001124	DJFFGYOVKDHICP-IYTNOJHKSA-N	434.573	3.398	30	40	IGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Br)cc1	847011	JXBRATFBLNSNCV-SSGOSMAHSA-N	428.282	3.419	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)cc1	4766608	QAHWZNRFYLUNTD-WHIIXXIBSA-N	439.508	3.491	30	40	IGEB	
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3OCCC[C@H]31)C(=O)C(=O)N2c1ccccc1	8453222	SQDQHAHNHIOMCY-DVKBMCPXSA-N	433.460	3.098	30	40	IGEB	
N#CCn1c(COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc2ccccc2c1=O	13146338	VMBICIBGNONENP-UHFFFAOYSA-N	430.376	3.445	30	40	IGEB	
COc1cccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	102602751	MONGMCCYJHQDFN-SFEJASTKSA-N	444.578	3.320	30	40	IGEB	
O=C(NCCCc1cn[nH]c1)c1ccc(N2CCOCC2)c(C#Cc2ccc(F)cc2)c1	257279646	OHOGEIWVIAZJQL-UHFFFAOYSA-N	432.499	3.148	30	40	IGEB	
N#Cc1c(N)n(-c2cccc(S(=O)(=O)NCc3ccco3)c2)c2nc3ccccc3nc12	3366225	PYPWHPKWCOPRTB-UHFFFAOYSA-N	444.476	3.099	30	40	IGEB	
CCOc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@@H](CC)S3)c2)cc1	12488415	CGIBIKYKNGYDOH-KOMLCTQHSA-N	447.538	3.185	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1	17112297	DQSOCQBWWJTFQE-NRFANRHFSA-N	441.480	3.333	30	40	IGEB	biogenic
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C	54333067	BOTQSSAUYJPBTM-RAFOPPPQSA-N	437.631	3.489	30	40	IGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1	102704515	YMPUGCWPPGLAPS-NHFXJNLRSA-N	442.899	3.095	30	40	IGEB	
O=C1C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc2C1=NNc1c(O)ccc2ccccc12	255999324	RJQAEIYLEJDFOK-UHFFFAOYSA-N	439.405	3.081	30	40	IGEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(I)c1O	408909619	HPYXWISYOYUNJB-IDUWFGFVSA-N	428.186	3.145	30	40	IGEB	
C#CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409351874	BKHWOJRLMUOPMH-UHFFFAOYSA-N	442.269	3.158	30	40	IGEB	
Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c1	3350491	NYWSGVNFVLCNNR-WSDLNYQXSA-N	443.510	3.465	30	40	IGEB	
N#C[C@@H](/C(=N\NC(N)=S)C(=O)NC1C2CC3CC(C2)CC1C3)c1ccc(Cl)cc1	5813636	AFYWNGRXUNAXHE-JPFYXTQRSA-N	429.977	3.077	30	40	IGEB	
COC(=O)/C=C1/S/C(=N\Cc2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O	9846281	YZKZDXNDRAJRGH-FFXWWKDOSA-N	426.494	3.392	30	40	IGEB	
C=CCc1cc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc(OC)c1OC	16191398	XSCVCDUDFLUTAL-UHFFFAOYSA-N	439.447	3.439	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cccnc1	20219801	ITDCXYRGURJLQC-QFIPXVFZSA-N	447.539	3.348	30	40	IGEB	
Cc1c(C(=O)N[C@@H](C)C(C)C)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2	71889514	VHARIXPUBNJSFE-INIZCTEOSA-N	429.528	3.179	30	40	IGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	101315712	UWUPQDRXUCGASN-NWCBFNCISA-N	436.477	3.233	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1	102876406	SKYXJPJJCNECOO-YDJIHCHBSA-N	426.900	3.094	30	40	IGEB	
C=CCOC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	108644292	DSGCPQRUOSTFEF-BTYIYWSLSA-N	436.464	3.375	30	40	IGEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1	222719008	YBDXLVKBRSWDJN-UHFFFAOYSA-N	433.489	3.327	30	40	IGEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccc(CC)cc1	6843949	MXAZKUBKVDJMIW-SFHVURJKSA-N	428.514	3.124	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1	8837056	RULLBMNULHMIBC-GHNGSUTGSA-N	429.542	3.142	30	40	IGEB	
COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)c1	9067140	MODGYHMYOIXCNQ-QFIPXVFZSA-N	448.523	3.181	30	40	IGEB	
N#Cc1ccccc1Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O	9155959	ROMTYPPPTOOJIO-UHFFFAOYSA-N	425.492	3.443	30	40	IGEB	
Cn1nc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c2ccccc2c1=O	9576302	OIYBPGRBVRIJPO-UHFFFAOYSA-N	434.506	3.201	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	35401983	XAAPLXCXSJZFAP-YHJVDBJQSA-N	427.497	3.261	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	101313792	ZFVGUCVRBQWITA-JFOZHCFESA-N	438.933	3.323	30	40	IGEB	
CN(CCC#N)C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2	2625596	SBEUURMBFFMLEV-UHFFFAOYSA-N	435.509	3.186	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1	13858204	MOYRFUKUHKRHPB-UHFFFAOYSA-N	441.553	3.338	30	40	IGEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OCC)c1O	15231322	DUGDZHKWYNBPJW-BOPFTXTBSA-N	426.469	3.490	30	40	IGEB	
COc1ccc(/C=C2\SC(O)=N\C2=N/c2ccc3c(c2)OCO3)cc1OCC(N)=O	72401169	RTABILRXPSZVQM-IDUWFGFVSA-N	427.438	3.020	30	40	IGEB	
Cc1nnc(N/N=C\c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)n1N	408974143	VQYLYDNDCSBPIF-VROXFSQNSA-N	441.326	3.965	30	40	IGEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1	687792	GMIQYJZJPVYTHR-QGZVFWFLSA-N	435.553	3.364	30	40	IGEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccccc1	9090324	ORNMGBPZMLPKAS-BYNJWEBRSA-N	431.455	3.310	30	40	IGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cccc(NC(C)=O)c1	9580778	JYXCWRFPJGSATQ-HYARGMPZSA-N	447.517	3.420	30	40	IGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)CC1	13799655	OOSGELHFLUTYGI-IBGZPJMESA-N	449.555	3.465	30	40	IGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1	16741036	BUJNLMLLLXBFDB-BCHHYXHLSA-N	431.377	3.159	30	40	IGEB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(Br)c1)C1=C(N2)c2ccccc2C1=O	18123247	NZLABGLSVFGMOH-CQSZACIVSA-N	436.265	3.001	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)c1	32502591	JIUVVTOONGDCFR-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	34092380	GVKBWSBLZJJGMG-YFZFPPMRSA-N	440.540	3.319	30	40	IGEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccco1	102546949	SWZKQZPITQIYSF-UYTDBDHRSA-N	426.252	3.017	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	102587146	DVKWCCFZAXRHPU-SJYAKKJOSA-N	432.542	3.450	30	40	IGEB	
COC(=O)COc1c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cccc1OC	408530321	KFMPAMSUFANPKK-VCHYOVAHSA-N	438.461	3.355	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccs1	4766713	OPNOQFNEPIKROC-ZLXGRDSLSA-N	447.553	3.329	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	19015546	GEWWEZDDOZZEIW-XMMPIXPASA-N	426.520	3.473	30	40	IGEB	
CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2ccccc2Cl)N1C	104302025	JPGQVJYUUXYLIE-YDVZSEJPSA-N	449.850	3.043	30	40	IGEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(N(CC)CC)cc1	249838631	RQBVKAZBECYOFU-APDHKMKFSA-N	443.540	3.031	30	40	IGEB	
Fc1cnc(Cl)nc1Oc1cccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1	409063753	MRABXEIGOMKKMA-MWYAZZEHSA-N	447.833	3.273	30	40	IGEB	
COc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O	2646630	GGJHCJMHBLSVFC-QGZVFWFLSA-N	447.900	3.368	30	40	IGEB	
N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCCC2	3280447	DHXPWHLWAVCVHL-UHFFFAOYSA-N	445.566	3.162	30	40	IGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)ccc1O	9272995	UGXPUNSVUNOWNT-NRFANRHFSA-N	441.480	3.333	30	40	IGEB	
Cc1cccnc1N(C(=O)COc1ccc(C#N)cc1)C(=O)COc1ccc(C#N)cc1	9470973	MATATZCEVJTBRI-UHFFFAOYSA-N	426.432	3.151	30	40	IGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1	13692979	RVWMMRHZOQBANY-HXUWFJFHSA-N	437.475	3.041	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	15609564	QTSUBCHQKTUHKE-UHFFFAOYSA-N	437.521	3.015	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1cccs1	16804939	QFRJUDWUWMOSRF-XYSGSMRZSA-N	440.521	3.165	30	40	IGEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309401	YXXNBOCVGNGFAG-RRQHQGNBSA-N	432.542	3.287	30	40	IGEB	
CC(C)COc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1	408601428	JTSWQEOTKKJGEO-PCLIKHOPSA-N	447.543	3.355	30	40	IGEB	
N#Cc1ccccc1COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-]	409409488	VQAUVVJZBDXWLA-LATRNWQMSA-N	442.431	3.186	30	40	IGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1	101316487	NLMFYFODNRNTMW-JLBUNGTFSA-N	447.915	3.143	30	40	IGEB	
N#Cc1ccc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1	58160561	CNKWWEPDXYDJKC-UHFFFAOYSA-N	433.390	3.246	30	40	IGEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccn1	13729818	XYKHHJSYOUKHHX-LJQANCHMSA-N	429.904	3.274	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	8738247	GVIHYASZDZELRP-FQEVSTJZSA-N	441.480	3.327	30	40	IGEB	biogenic
N#Cc1nc(CN2CCN(c3ccccc3)CC2)oc1N1CCN(c2ccccc2)CC1	72238623	TWJOVIMJVDQJCA-UHFFFAOYSA-N	428.540	3.195	30	40	IGEB	
N#Cc1cccc(COC(=O)CN2CCN(Cc3ccc(Br)cc3F)CC2)c1	72294518	LPDAXHNABCNBKE-UHFFFAOYSA-N	446.320	3.321	30	40	IGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32634571	BYZIFROOJHTJRV-KRGDBVFUSA-N	431.377	3.097	30	40	IGEB	
COc1ccccc1OCCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1OC	41082720	OCFYPTIUEJILDX-CIAFOILYSA-N	432.523	3.356	30	40	IGEB	
C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cn1	225928715	COHQTTNIFPLYTD-UHFFFAOYSA-N	439.896	3.030	30	40	IGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2	17144441	QTNVHQKPXWIPNU-OAQYLSRUSA-N	443.503	3.228	30	40	IGEB	
CC(C)(C)c1cn2nc(OC[C@H]3CCN(c4nc5c(cc4C#N)COCC5)C3)ccc2n1	2087045644	JPZUXNVNHAKGEZ-INIZCTEOSA-N	432.528	3.271	30	40	IGEB	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	3118032	HPAPGPWIQGQRSA-FQEVSTJZSA-N	439.537	3.435	30	40	IGEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(C(=O)OCC)CC3)c(=O)oc2c1	9184208	ZKHVAOBOVUVAPU-UHFFFAOYSA-N	442.512	3.290	30	40	IGEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309654	ISENVSQBVQMUBI-YDGRJCAWSA-N	426.869	3.370	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	9488680	ZFVGKOYUKPDIAA-WCJNNELISA-N	436.505	3.199	30	40	IGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c(C)n1	13736582	CFTYOCBAMAPMSD-LJQANCHMSA-N	428.920	3.277	30	40	IGEB	
COc1cc(/C=C2/SC(=S)N(/N=C/c3ccccc3O)C2=O)ccc1OCC(=O)O	13915147	LLGAADSSJRMSEZ-IEUAYOPESA-N	444.490	3.100	30	40	IGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1	19897772	NGLYRQGVSHDDGJ-HXUWFJFHSA-N	442.899	3.251	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32507546	YPXBTNLZXXQSRU-QURIBOAPSA-N	436.477	3.377	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	36638672	OTWOTAUTCKRLCO-JQKWINSZSA-N	446.978	3.005	30	40	IGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1nc(-c2cc(F)ccc2F)cs1	40114771	NVTNAOQUWQHCGJ-UHFFFAOYSA-N	426.408	3.198	30	40	IGEB	
CCN1C(=O)[C@@H]([C@H](O)c2cc(OC)ccc2OC)S/C1=N/c1ccc(C(=O)OC)cc1	100289810	CWFZYOJXNPBBSO-WEIAAZMQSA-N	444.509	3.175	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1cccc(C)c1	409410508	XRCBODIXTCGPIV-KLDKWKSESA-N	430.460	3.364	30	40	IGEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc(OC)cc1	6155943	SNOWPRAJENOVDH-UNMCSNQZSA-N	443.521	3.386	30	40	IGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1	8902869	CXBAZUMTXMHNND-QFIPXVFZSA-N	448.498	3.460	30	40	IGEB	
CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C(=O)OC)cc3)S2)c1	12632079	WQZLOAKXWDFVOE-LWVPEANGSA-N	441.509	3.462	30	40	IGEB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1	25668121	VUTRQAFFSZIFCE-ACCUITESSA-N	436.455	3.072	30	40	IGEB	
COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c1O	35657104	DUYFWDMJTZLIDY-KYOLTIPMSA-N	429.410	3.241	30	40	IGEB	
CC(=O)N1CCN([C@@H]2CC[C@]3(c4ccccc4)CCN(c4ccc(C#N)cn4)[C@H]3C2)CC1	306135201	OKQRVGTUIPLKAY-RMTZWNOUSA-N	429.568	3.187	30	40	IGEB	
CN1C(C(=O)c2ccccc2)=C(NC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O	1410057	JTCGOOWTRLLDTH-UHFFFAOYSA-N	432.501	3.231	30	40	IGEB	
COCc1cc(C)nc(N/N=C/c2ccc(OCC(=O)O)c(Br)c2)c1C#N	4779918	YCURIOLCLCYWKZ-ODCIPOBUSA-N	433.262	3.080	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1	9007640	YMQOJQVHHVUZHI-HOGKFDNTSA-N	436.508	3.243	30	40	IGEB	
O=[N+]([O-])c1ccc2c(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c(O)ccc2c1	9310358	FZSGQNLLXRQFBT-OEAKJJBVSA-N	448.487	3.285	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)c(F)c3F)nnc12	9322918	AIBKWTHDZWECIN-UHFFFAOYSA-N	445.426	3.378	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	13082611	URANUTUBYNJBMT-RFVSGWPVSA-N	440.540	3.319	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	20102441	XAKLTDGTHPQAPC-FQEVSTJZSA-N	444.890	3.390	30	40	IGEB	
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)CC2)c1	61991223	BWCCPKOGNYJWSN-JVMIVFNJSA-N	440.584	3.343	30	40	IGEB	
COc1cc([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	100231134	RSJWSARTQZSJNS-QUXACYLESA-N	433.420	3.250	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309117	XOXLFNMRGRDFLA-SJYAKKJOSA-N	448.541	3.069	30	40	IGEB	
COC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1C	408586903	CYWRGLVSSRYQAD-LTVUNMPASA-N	443.503	3.268	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1)c1cc2ccccc2o1	8742567	UYTFYWYFAFFTPV-JOCHJYFZSA-N	447.491	3.128	30	40	IGEB	
Oc1ccc(Cl)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1	8872937	OWBDJKTXTCLPKH-FSJBWODESA-N	443.870	3.396	30	40	IGEB	
NS(=O)(=O)c1ccc(N/N=C/c2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1	9138458	GYRZMIPWXBDSNK-LPYMAVHISA-N	426.454	3.267	30	40	IGEB	
CCCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@]12C(=O)Nc1ccc(Br)cc12	9695182	BAXMQULYVVHJTI-FQEVSTJZSA-N	449.301	3.046	30	40	IGEB	
C=CCn1c(SCC(=O)NCCCn2nc(C)cc2C)nc2ccc(Cl)cc2c1=O	9861679	NGJVSCGJLJCONZ-UHFFFAOYSA-N	445.976	3.348	30	40	IGEB	
COc1cccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	17721976	GGSJWWGIRCWMOF-ZPTLURPKSA-N	436.599	3.263	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)cc1	32505480	JPXFURVRZMWVHI-ANUZPMASSA-N	428.579	3.456	30	40	IGEB	
Cc1ccccc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21	101312071	DKSDGRNQYAHJQP-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccnc1	102866666	ANMPJKBSERUKGB-GHNGSUTGSA-N	428.558	3.309	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1	104237651	WJCNCDDYBOLSOP-MRJHHRETSA-N	441.480	3.176	30	40	IGEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C/c3ccccc3[N+](=O)[O-])c(C#N)c2=O)cc1	409197864	QLWISCUSAJHMCP-KPKJPENVSA-N	432.392	3.280	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1	9007587	GMFJXSYGWZIQSD-MOBKVPTQSA-N	436.508	3.243	30	40	IGEB	
C[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	16780946	RKPVWAQLIQDASN-OAHLLOKOSA-N	429.567	3.166	30	40	IGEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(SC)nc(=O)c32)cc(OC)c1OC	16943651	XFWCNRHYOUXYFT-OAHLLOKOSA-N	429.498	3.082	30	40	IGEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc1	18068455	FNTVWXLCIIRCTM-XAYXJRQQSA-N	441.491	3.235	30	40	IGEB	
COc1c2c(cc3c1[C@H](CC(=O)c1ccc(C#CC(C)(C)O)s1)N(C)CC3)OCO2	20111883	IXXMKPUQHAWBNS-INIZCTEOSA-N	427.522	3.410	30	40	IGEB	biogenic
C/N=C(/SC)N1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)cc(Br)c(c23)C1	39293219	VLBCODYIXAKSOE-ASPPQHAHSA-N	439.375	3.332	30	40	IGEB	
C=CCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57427997	QYXQEJBKNCCGEN-OAQYLSRUSA-N	440.551	3.251	30	40	IGEB	
CC(=O)/C(C(=O)COC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)=C(\C)N	102864272	NFTNQWMXZGTGNK-HBEGMLAUSA-N	442.899	3.135	30	40	IGEB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O	409244865	JVZKDVIWPSCBKU-XDHOZWIPSA-N	442.431	3.358	30	40	IGEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(C(=O)O)cc1	409405891	PHFGCTOAKVOFOH-IDPBPBMLSA-N	446.459	3.113	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1F	409408574	RJXZQEOWEVYKPQ-WZBLMQSHSA-N	435.411	3.454	30	40	IGEB	
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nnc(SCC#N)n3c2c1	575616672	XNLSWDGDMSXROE-CQSZACIVSA-N	426.546	3.234	30	40	IGEB	
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1	2245066	CSDGWWJACUQVHS-WSFCMVBOSA-N	432.459	3.097	30	40	IGEB	
CCOc1ccc(/N=C(/NC)S[C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1	8396188	KFDSDNHIFORTEB-QGZVFWFLSA-N	427.482	3.056	30	40	IGEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O	9441956	YQXUPXDMWNBQHN-UHFFFAOYSA-N	449.419	3.355	30	40	IGEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n(C)c3nc12	10328477	ZEDJVRUNKGRAOE-UHFFFAOYSA-N	432.311	3.307	30	40	IGEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)[C@@H]3CC(=O)Nc4ccccc43)CCCCC2)cn1	12144139	UXOHSPHODJWIMT-HXUWFJFHSA-N	430.508	3.337	30	40	IGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)O)c1	13424155	VUAJKJXOSQYKCZ-HXUWFJFHSA-N	425.437	3.065	30	40	IGEB	
CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)nnc1N1CCOCC1	21621581	UYORZWUKLJPRMK-AWEZNQCLSA-N	448.980	3.415	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	32507548	YPXBTNLZXXQSRU-GTBJWYNWSA-N	436.477	3.377	30	40	IGEB	
C[C@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1	32829989	VRRLXJHAQKRTNR-CYBMUJFWSA-N	439.863	3.448	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c3ccccc3ccc21	100893749	WQIDCKDPKRGGEB-VHXPQNKSSA-N	449.557	3.481	30	40	IGEB	
C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408564680	DNZIDQZOHRAJIV-PRPYNDMISA-N	443.887	3.435	30	40	IGEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC)C2=O)cc1Br	409174350	SQTFRJROHOASBO-XYOKQWHBSA-N	428.080	3.136	30	40	IGEB	
CCN1CCN(CC#CCOC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1	1889125050	KGPDTDOMCJMSGN-UHFFFAOYSA-N	444.929	3.380	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1	4766455	IMORRHUVPGWUQI-CFSSXQINSA-N	427.497	3.260	30	40	IGEB	
COc1ccc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(N3CCOCC3)n2)cc1OC	8872819	KVSRFFUAKJXMEU-BUVRLJJBSA-N	449.515	3.223	30	40	IGEB	
CCCn1c(=O)c2ccccc2n2c(SCC(=O)[C@@H](C#N)c3nc(C)cs3)nnc12	9634041	WQNHFVSDTPFPKB-CQSZACIVSA-N	438.538	3.188	30	40	IGEB	
N#Cc1c(NC(=O)CCN2CCN(C(=O)N3CCCCC3)CC2)sc2c1CCCCC2	14135729	ULWSPKOYLYSCHQ-UHFFFAOYSA-N	443.617	3.441	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)cc1	32506134	NTJJATDLADMPDO-LPDJZZSPSA-N	428.579	3.456	30	40	IGEB	
C=CCNS(=O)(=O)Cc1ccc(NC(=O)C(=O)N[C@@H](CC)c2ccc(Cl)cc2)cc1	78824567	CDSZRZFWFAPGLT-IBGZPJMESA-N	449.960	3.151	30	40	IGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102886267	DRRUVVIFLWMNEU-YDJIHCHBSA-N	432.436	3.303	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)O)c(OC)c1	408845208	VGNIBDQUPWXVLP-NRFANRHFSA-N	449.459	3.290	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccccc1	1833136	WHFYWTBOHCJYPV-LUDQZLGDSA-N	434.492	3.104	30	40	IGEB	
C=CCOc1ccc(Br)cc1[C@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2	2502630	BHTHCBGAGRRECB-MRXNPFEDSA-N	434.286	3.478	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1	8836673	ISQGXMBGDIEIJG-IAMBOQNYSA-N	432.524	3.325	30	40	IGEB	
CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)C2=O	9612506	KAHLJPPOKMVGIG-UHFFFAOYSA-N	441.488	3.322	30	40	IGEB	
O=C(CCN(/N=C/c1ccccc1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	9850361	GQCRKYHAVVMOGF-JJIBRWJFSA-N	438.553	3.311	30	40	IGEB	
O=[N+]([O-])c1ccc(OCCOc2ccc(Br)cc2)c(/C=N/n2cnnc2)c1	20478703	FGGVPWSRDQXHIW-UFFVCSGVSA-N	432.234	3.289	30	40	IGEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)c1	102857486	KVDDOKMYZXKOJF-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1	224816336	NYBSPISDSBYOAG-AWEZNQCLSA-N	442.588	3.008	30	40	IGEB	
Cc1ccc(C)c(N=c2nc(N/N=C/c3ccc(N(C)C)cc3)[nH]c(N3CCOCC3)n2)c1	408718473	PVKFDUSVNGGRIU-PCLIKHOPSA-N	446.559	3.003	30	40	IGEB	
C[C@H](NC(=O)COc1ccc(/C=N\c2ccc(S(N)(=O)=O)cc2)cc1)c1ccccc1	408802050	CITOWZGHUXGHKO-HAWKZNDISA-N	437.521	3.341	30	40	IGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3cccnc3)C(=O)C[C@H]1C)C2=O	604404333	FGAZVSBGDWCDSC-OCWBYINJSA-N	442.855	3.240	30	40	IGEB	biogenic
Cc1ccc(/C(=N/CCc2c[nH]c3ccc(F)cc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1	1414804	RDPLISAXYXEFEM-QLYXXIJNSA-N	434.471	3.314	30	40	IGEB	
CC/N=C1/S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1CC	8437463	RJOSPGSEPJDNOH-TVWGABKTSA-N	437.587	3.328	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1S[C@@H](C)c1nc2ccccc2c(=O)[nH]1	8784622	DNKZGFRSFSJRAL-ZDUSSCGKSA-N	436.497	3.077	30	40	IGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Br)cc1	8817407	ATIMNFIFILKGQM-SELCWUDQSA-N	429.314	3.432	30	40	IGEB	
COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1	9271470	CONVWQSSKMETBQ-SFHVURJKSA-N	429.542	3.299	30	40	IGEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)O)ccc1O	20082949	RHKVDFHYAOXOCH-IBGZPJMESA-N	445.855	3.497	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21	96318610	GZLMWBMCALCJPM-QSAXNBNMSA-N	429.520	3.238	30	40	IGEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(OC(C)C)c1	102746043	SUYGBRQKWUXGKN-JBCNATCCSA-N	440.544	3.187	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1cccc(C)c1)S(C)(=O)=O	220507567	UCXWCTJHBQKPNX-HXUWFJFHSA-N	429.542	3.094	30	40	IGEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)Nc1ccccc1	409408584	YOOGZKVQTBPKRK-WWLNLUSPSA-N	449.894	3.499	30	40	IGEB	
N#Cc1ccc(N2CCN(C(=O)[C@@H]3CN(CC4CC4)[C@H]4c5ccccc5OC[C@@H]34)CC2)cc1	1772595509	CCKUUVZEGXFCDH-USZFVNFHSA-N	442.563	3.299	30	40	IGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)c1	8905504	KCUAIRMORGPZOA-LFVOPCPISA-N	430.526	3.139	30	40	IGEB	
COc1cc(OC)c(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	9488309	PWLTVUOCYDOUHY-OWOBNNEHSA-N	446.978	3.005	30	40	IGEB	
COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(C)cc(=O)oc4c1)N(C)CC3)OCO2	20111732	GHNGNYPHJNRHSC-IBGZPJMESA-N	433.460	3.450	30	40	IGEB	biogenic
Cc1cc(CN2CCN([C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)no1	22776889	SCXOSPMEWLWWIT-MRXNPFEDSA-N	427.574	3.330	30	40	IGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	32905227	CHTQGFRHIDMONH-IBGZPJMESA-N	439.471	3.244	30	40	IGEB	
CCCCCCCn1c(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	100667783	VMMUAMAEJYDSEB-ZVHZXABRSA-N	441.492	3.138	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(F)cc1	409403739	BCJMAMJSHRDSFZ-HZVDNRATSA-N	435.411	3.454	30	40	IGEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	9309655	ISENVSQBVQMUBI-ZGNYSXHWSA-N	426.869	3.370	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCC4)CC2)cc1	10337671	FKQYCTQYAJPJHU-UHFFFAOYSA-N	445.566	3.156	30	40	IGEB	
N#C[C@@]1(C(N)=O)[C@H](c2ccncc2)[C@@H](C(=O)c2ccccc2)N2c3ccc(F)cc3C=C[C@@H]21	33821886	NWJZFSKIYHAFQR-ONJIFJTESA-N	438.462	3.467	30	40	IGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299132	BMTQJQDHCZXORC-JROKQLJMSA-N	436.942	3.020	30	40	IGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1)C1CC1	101304892	PPKUJTPEJZWDCA-NJOYMBDGSA-N	428.535	3.490	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCC)c1	101316031	FPNNMCBFQCCFTR-YHBQJITHSA-N	427.497	3.261	30	40	IGEB	
C[C@H]1CN(C=C2C(=O)c3ccccc3C2=O)[C@@H](C)CN1C=C1C(=O)c2ccccc2C1=O	3135685	FNJGSUDGSUKBGA-HOTGVXAUSA-N	426.472	3.307	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCCN(C)C)cc1	13730695	VSSFVAILQZDEDQ-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
NC(=O)COc1ccccc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1	16477938	PRDXVEQETXDDRJ-HSZRJFAPSA-N	443.528	3.364	30	40	IGEB	
C=CCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1[C@H]1CCS(=O)(=O)C1	21999577	VOQHDYVZVIQUER-HNNXBMFYSA-N	434.587	3.094	30	40	IGEB	
C=CCc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc(OC)c1OC	24180111	IMFPZZLRWYJHJU-UHFFFAOYSA-N	438.524	3.162	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)ccc2O1	95346181	XEYQQLDFDXCYJJ-YCRPNKLZSA-N	433.464	3.468	30	40	IGEB	
CCCCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	96306644	MTVQPLLHIREHEX-MFKUBSTISA-N	446.511	3.248	30	40	IGEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101300012	LXPASGDRIXDLRW-YTCPRFGJSA-N	435.615	3.324	30	40	IGEB	
C=CCN1CCN(C(=O)[C@H](C)n2nccc2C)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	257325461	WSZYYUPVLLYVEH-GBXCKJPGSA-N	443.551	3.283	30	40	IGEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N=C3C=CC(=C(O)O)C=C3)C2)cc1Cl	409416027	YVEOAERJMWTIDU-HNNXBMFYSA-N	436.917	3.470	30	40	IGEB	
CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc21	1889216	VOTAKJGEIQKYJR-ZCXUNETKSA-N	441.827	3.302	30	40	IGEB	
O=S(=O)(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1	2660493	RAFMESMPXQPDJC-DENHBWNVSA-N	429.164	3.457	30	40	IGEB	
C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OC	2799553	BKRRMMPORPNWFG-GHXNOFRVSA-N	444.328	3.308	30	40	IGEB	
O=C1/C(=C/c2c(F)cccc2Cl)Oc2c1ccc1c2CN([C@H]2CCS(=O)(=O)C2)CO1	12442584	PHTCRRFNWBDADO-SEAWGRMISA-N	449.887	3.434	30	40	IGEB	
CCCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)cc1OCCC	12872111	AKHFBMUXDNHEJN-UHFFFAOYSA-N	445.541	3.395	30	40	IGEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1	13725610	HCOUUFBZRHJUEZ-LJQANCHMSA-N	429.904	3.274	30	40	IGEB	
COC(=O)[C@@]12Nc3ccccc3NC(C)=C1C(=O)C(=O)N2c1ccc(Br)cc1	15218279	HJJYHTYGJPITFI-HXUWFJFHSA-N	442.269	3.046	30	40	IGEB	
Cc1ccc(-c2noc(CN3CCN([C@H](C)C(=O)Nc4ccc(C#N)cc4)CC3)n2)cc1	22841475	BEEFAPUIDZGBQX-GOSISDBHSA-N	430.512	3.062	30	40	IGEB	
N#C[C@@H](c1ccc(Br)cc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	95454674	IYPKPHXVRSQPTC-IBGZPJMESA-N	431.309	3.409	30	40	IGEB	
CCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\O	100177227	NHWVARIWZZAHTI-JZJYNLBNSA-N	429.345	3.148	30	40	IGEB	
CC/N=C1\S/C(=C\c2cc(I)cc(OC)c2O)C(=O)N1CC	408859025	SBYDWRQBCCRUSW-NCZJXCQMSA-N	432.283	3.318	30	40	IGEB	
COC(=O)c1cccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)c1C	409366218	ZUTUABVLMDLHTO-UHFFFAOYSA-N	430.464	3.487	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)cc1OC	12468004	WCINFJXLOVLGLP-QFIPXVFZSA-N	438.524	3.461	30	40	IGEB	
COc1ccc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCC1	28838076	PIHNDUXKDDRFRM-INIZCTEOSA-N	442.541	3.181	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32635157	OXYXPTVQJRWOOT-IUTYPILCSA-N	445.404	3.487	30	40	IGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C(=O)Nc2ccccc2)c2ccccc2)cc1	32868718	ZSBGSEBIGZUHJO-JOCHJYFZSA-N	448.500	3.135	30	40	IGEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1Br	100005599	FBBILGJWYZRBSV-XDJHFCHBSA-N	447.205	3.456	30	40	IGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319263	PIMMZWOWBNYGJD-NJOYMBDGSA-N	437.631	3.489	30	40	IGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102804779	DWKUBVPVVQZGMG-HOGKFDNTSA-N	445.475	3.166	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c(C)c1	102925873	JWXFYVXOBKFIJH-MOBKVPTQSA-N	438.524	3.386	30	40	IGEB	
COC(=O)COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1	408932513	CVGXVHKWVOBRHK-RQQQWSHVSA-N	440.477	3.479	30	40	IGEB	
Oc1ccc(Cl)cc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	8575270	AIFVBVZQZVVLEJ-LPYMAVHISA-N	425.880	3.257	30	40	IGEB	
CN(C(=O)CN1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCC3)CC1)c1ccccc1	9435546	DJQDDUQOMQCHSF-UHFFFAOYSA-N	441.535	3.487	30	40	IGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccnc3)oc12	20219435	YRDISLXAXIGGLJ-FQEVSTJZSA-N	435.480	3.366	30	40	IGEB	
COC(=O)[C@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12	118918340	BGBZKQHGZSYVSB-NDDOXZDQSA-N	426.509	3.362	30	40	IGEB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)c1	226860816	YBHZJTLHFRGVNM-UHFFFAOYSA-N	431.809	3.108	30	40	IGEB	
CO/N=C(\Cn1ncc(N2CCCC2)c(Br)c1=O)c1ccc(Cl)cc1	1405565	WUATWPBVELCKLK-KGENOOAVSA-N	425.714	3.310	30	40	IGEB	
CCC[C@@H](/C(O)=N/C(C)(C)C)N(C[C@@H]1CCCO1)C(=O)c1snc(C(=N)O)c1N	4161170	QOWYTCQJABJKBW-RYUDHWBXSA-N	425.555	3.154	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(C)nn(-c3ccccc3)c2C)nc1	8826205	TUJUBCIOXZWOCF-HZHRSRAPSA-N	426.546	3.361	30	40	IGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccnc3)oc12	9275744	OWSRAMOFTZJPGC-NHFXJNLRSA-N	435.480	3.210	30	40	IGEB	
Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C#N)cc1	9426813	UYWDROBWJPRLBF-UHFFFAOYSA-N	425.901	3.245	30	40	IGEB	
COc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1S(=O)(=O)N1CCOCC1	13139113	SNZDDYSBHARJNF-SRZZPIQSSA-N	445.324	3.479	30	40	IGEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(OC)cc1)N1c3ccccc3C(C)=C[C@H]21	13732183	ZLOWCUJLNZQMBH-ODAXIHTASA-N	428.488	3.339	30	40	IGEB	
COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(C)c1	13769159	SJVOWSKEOYQHGM-AFUMVMLFSA-N	426.480	3.440	30	40	IGEB	
Cc1cc(N(CCC#N)CCC#N)ccc1/C=C(\NC(=O)/C=C\c1ccccc1)C(N)=O	17213877	WKVVCKSPVDUDAC-PEXWYOMYSA-N	427.508	3.285	30	40	IGEB	
COc1ccccc1N1CCN([C@H](c2ccc(C#N)cc2)c2nnnn2C(C)(C)C)CC1	26438685	IMBBTCVFZFKQFP-JOCHJYFZSA-N	431.544	3.220	30	40	IGEB	
COc1ccc(/C=C/C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1F	31779059	NYQJLFBKXPZHTN-VZUCSPMQSA-N	437.450	3.375	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(F)cc1	102878794	WEBSFOXTRNVCMP-YDJIHCHBSA-N	444.890	3.233	30	40	IGEB	
C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC)C2=O)cc1OCC	409229322	NFPFMRZETYGRIT-UKTHLTGXSA-N	442.253	3.167	30	40	IGEB	
CCc1cc2c(COC(=O)CO/N=C(\C)c3ccc4c(c3)OCO4)cc(=O)oc2cc1O	9959428	UOTOZJHLHOXXDE-ZMOGYAJESA-N	439.420	3.274	30	40	IGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3	12808790	KKWWLMCIKXQTCE-GYCJOSAFSA-N	438.528	3.113	30	40	IGEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1ccc(OC)cc1	101232462	ZLOWCUJLNZQMBH-WZYRSQIMSA-N	428.488	3.339	30	40	IGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102508357	JJLOGVLMDFNQAE-SELCWUDQSA-N	438.465	3.365	30	40	IGEB	
CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2ccccc2Cl)N1C	104302031	JPGQVJYUUXYLIE-XUVVTUKWSA-N	449.850	3.043	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OCC	409077145	DCXWAYVOZFXPHQ-JXAWBTAJSA-N	443.521	3.445	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nnc12	3266848	OBGQBNZMCOBKQO-UHFFFAOYSA-N	433.493	3.164	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1F	13693250	MNZUHISZZJXJOH-HXUWFJFHSA-N	436.443	3.094	30	40	IGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O	20517739	CNFPSGBOITZWGV-MOSHPQCFSA-N	428.441	3.011	30	40	IGEB	
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O	32912909	MPMRRABNKQOPRK-GYCJOSAFSA-N	447.495	3.493	30	40	IGEB	
C=CCN1C[C@@H](C(=O)N2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)CC1=O	72390184	BZPBOTFJDJGHOH-KBPBESRZSA-N	436.434	3.291	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	101309560	ZFVGKOYUKPDIAA-QVYPKILJSA-N	436.505	3.199	30	40	IGEB	
Cc1ccccc1NC(=O)COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O	409359730	NGGXLNTXTVGJRX-UHFFFAOYSA-N	428.448	3.310	30	40	IGEB	
Cc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)o1	9235672	SOZIAWIJIKEKFA-FQEVSTJZSA-N	436.512	3.383	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O	13686587	QYKFJIBXKOWSCP-NRFANRHFSA-N	443.569	3.403	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1	17139137	COQGASPDYZXHKP-FQEVSTJZSA-N	427.453	3.024	30	40	IGEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccccc2[N+](=O)[O-])c2ccccc21	1889281	KTFRGASRVJGGHD-HNENSFHCSA-N	435.436	3.427	30	40	IGEB	
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccccc1OC	2639441	QTFAXBJRJQUMOJ-UHFFFAOYSA-N	438.509	3.277	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	9009400	AHLVLXIYEFUMGO-HJPURHCSSA-N	449.551	3.216	30	40	IGEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1	9353426	YKJNMESZUNJTKK-SELCWUDQSA-N	428.372	3.020	30	40	IGEB	
CC1CCN(C(=O)CN2CCN(c3nc(-c4ccco4)c4c(c3C#N)CCC4)CC2)CC1	9410744	CNTAXXVAVWDZLQ-UHFFFAOYSA-N	433.556	3.082	30	40	IGEB	
C=CCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nc2ccccc2c1=O	15231223	IFCGFNYBLIVZFX-UHFFFAOYSA-N	436.537	3.046	30	40	IGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1	16993920	GJKVLXQMBFSUON-KGUVVTLUSA-N	448.519	3.092	30	40	IGEB	
CCOC(=O)c1nn(-c2ccc(F)cc2)cc1[C@H]1c2sc(=O)[nH]c2SC[C@@H]1C#N	96306061	WXYWWVPENJFYDO-HZMBPMFUSA-N	430.486	3.315	30	40	IGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1	101316836	UFXQPBCUOJFEMX-ZLLPPBQPSA-N	438.880	3.370	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c([N+](=O)[O-])c1	409292445	TVDBWNVCZZLJTK-UHFFFAOYSA-N	447.245	3.226	30	40	IGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)n(Cc2ccccc2)c1C	9729896	XHEMMSCLPFZORO-UHFFFAOYSA-N	429.459	3.456	30	40	IGEB	
Cc1c(/N=C2\SCC(=O)N2/N=C/c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C	16711859	STJPVFRJDHYGGM-ROBZNLLGSA-N	448.552	3.147	30	40	IGEB	
CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2ccc(Oc3ccccc3)cc2)[nH]c1=O	19899167	JDARYUBSEMUURA-UHFFFAOYSA-N	435.484	3.425	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1	35334967	BBZRCNNKXIGDSF-UYRXBGFRSA-N	435.462	3.370	30	40	IGEB	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1	49022523	CNIWQELMLPUFOS-FCDWHSEPSA-N	434.529	3.358	30	40	IGEB	biogenic,in-vitro
C=CCN(c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)S(C)(=O)=O	408545903	PKKFHOSJGPTZCK-UHFFFAOYSA-N	433.961	3.254	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1OC)OCO2	409279937	JBVGIYXYMFTGJS-UHFFFAOYSA-N	430.258	3.341	30	40	IGEB	
Ic1ccc(Nc2nc3nonc3nc2N/N=C\c2ccco2)cc1	8935279	IHGRPBLRBPAHSW-IUXPMGMMSA-N	447.196	3.400	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc(OC)c1O	9056454	LZXHDGITASCTMV-WOJGMQOQSA-N	438.505	3.359	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	9580670	OWBYZUAUCLBKAD-RKRZTECPSA-N	438.933	3.323	30	40	IGEB	
COc1cccc(/N=C2/NN=C(c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CS2)c1	12607906	MIDCXEBZCSZCOQ-ZDUSSCGKSA-N	430.555	3.134	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@@H](CC(C)C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21	17167288	GZLMWBMCALCJPM-IFXCNKOCSA-N	429.520	3.238	30	40	IGEB	
COc1ccc(CC(=O)/C=C\c2c(CCN(C)C(C)=O)cc3c(c2OC)OCO3)cc1	34744946	QRTAZMDQQWRDDR-YFHOEESVSA-N	425.481	3.278	30	40	IGEB	biogenic
CCOCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)nc1C#N	36627957	OWKMOLOLQBCTBQ-INIZCTEOSA-N	432.546	3.472	30	40	IGEB	
C=CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1nccs1	72191667	FKRLPNWVGVBXLB-UHFFFAOYSA-N	428.543	3.141	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)ccc2O1	95346182	XEYQQLDFDXCYJJ-VFNWGFHPSA-N	433.464	3.468	30	40	IGEB	
CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100973939	YWHDBYSJLMAOQB-TXZCWDHISA-N	438.914	3.432	30	40	IGEB	
COc1cc(/C=N/NS(C)(=O)=O)cc(Br)c1OCc1ccc(C)cc1	408842070	NRJPROZZAANTHC-VXLYETTFSA-N	427.320	3.228	30	40	IGEB	
COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3O[C@H](C)C(=O)O)S2)cc1	409242771	SYZUXDIMYOCRGJ-ZSAINHDTSA-N	428.466	3.447	30	40	IGEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCCC3)c(OCC)c2)SC1=S	409359342	NEBFHECUXLZWAD-QGOAFFKASA-N	432.567	3.474	30	40	IGEB	
C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)cc1OC	2179324	XZXRZBSOFNGWQE-KRWDZBQOSA-N	431.872	3.215	30	40	IGEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12	2265571	IQHBNQLEFCEWMP-WOLHVBPDSA-N	444.495	3.364	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1	8817193	IZZWWXPQXDBEAG-NHFXJNLRSA-N	444.915	3.385	30	40	IGEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1	16713677	NLBOBQXZCYOVJE-UHFFFAOYSA-N	428.448	3.162	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)Cc3ccc(OC(F)F)c(OC)c3)cc2C1=O	17958009	SFYYUKUBPAJRBM-UHFFFAOYSA-N	430.407	3.351	30	40	IGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	20196436	RIEARVQVPGHGEI-WYMPLXKRSA-N	436.892	3.431	30	40	IGEB	
Cc1ccc(Cc2cnc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)s2)cc1	25531058	ASVGZEXOVKWWIA-UHFFFAOYSA-N	440.550	3.173	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cccc2C)cc1	101309880	KWXYDDAOISRXCQ-DGMLXKACSA-N	444.578	3.156	30	40	IGEB	
N#Cc1nc(-c2ccc(Br)o2)oc1N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	101425707	LJVHULQJBWBCCW-VXGBXAGGSA-N	427.258	3.354	30	40	IGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC#N	409341934	GHETVRTXUVKBOW-UHFFFAOYSA-N	443.257	3.048	30	40	IGEB	
CCN(CC)C(=O)c1sc(NC(=O)Cn2cc(Br)c(C)n2)c(C#N)c1C	2782511	DKHJAZGYGXJLHD-UHFFFAOYSA-N	438.351	3.316	30	40	IGEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2	8914963	YXJDRUWLIUIHSQ-OAQYLSRUSA-N	429.432	3.026	30	40	IGEB	
N#Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2	9255080	NEXPUIMJRABINP-UHFFFAOYSA-N	429.432	3.234	30	40	IGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9557067	CRLHWFWTYPZHAM-QYBDOPJKSA-N	446.503	3.355	30	40	IGEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	9580818	AFXGFICXEYNRNO-OVGZCAFISA-N	436.942	3.020	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(O)c2)cc1F	24116832	QGBBGRAFHAPOEZ-FQEVSTJZSA-N	428.460	3.070	30	40	IGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4cccc(F)c4)n(CC(C)C)c3nc12	102913305	AQRYJBKSTQMZCQ-HFTWOUSFSA-N	429.455	3.366	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(C#N)ccc2O3)cc1Cl	225824079	VYDVZUUOBXZBDZ-UHFFFAOYSA-N	446.912	3.409	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c(OC)c1	409279514	HXWKIZMFJOJUAT-UHFFFAOYSA-N	432.274	3.326	30	40	IGEB	
CCCN1C(=O)/C(=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c2ccccc21	9234438	XJSDIACBCLLIPC-VFCFBJKWSA-N	448.575	3.425	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2ccc(OC)c(OC)c2)cc1	9660435	YXNGFCLZJLXRTD-QRQCRPRQSA-N	433.468	3.115	30	40	IGEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1	10008690	AQIPKHMFZYIWOE-UHFFFAOYSA-N	425.554	3.366	30	40	IGEB	
COc1ccccc1/N=C1\NN=C(c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CS1	12608880	LUTIMIMOQNGJFG-ZDUSSCGKSA-N	430.555	3.134	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1	9015296	BOLUAHJTTSXMQB-IVZQSRNASA-N	436.508	3.159	30	40	IGEB	
COc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1	9059176	DOAIOYAIQIGIEF-QJTDOHDFSA-N	426.498	3.044	30	40	IGEB	
N=C(N/N=C/c1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O	100496352	OGGMXGLCXSTGRE-UGVMZYNRSA-N	431.315	3.373	30	40	IGEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1OCC#N	3284661	NRHXUAHIWPWQTM-XVNBXDOJSA-N	445.815	3.354	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](CC)C(=O)NCc3ccccc3)nnc12	11246934	KAHHHLAFLUAGCC-IBGZPJMESA-N	433.537	3.417	30	40	IGEB	
COC1(OC)[C@H](/C=C/c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC	38205065	UHQVHKNFNDMQKB-NHQVPKDKSA-N	443.521	3.044	30	40	IGEB	
CC(C)CN(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCS(=O)(=O)C1	9496172	FLPYXPNBKYTQSX-NRFANRHFSA-N	426.538	3.276	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)c1	32506124	KOFWYFNSHUOUPA-SFEJASTKSA-N	428.579	3.456	30	40	IGEB	
CCCCCCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	584578410	WKLPLHUPPYUENY-LSBAASHUSA-N	445.641	3.428	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1	2304942	OFMHAPBANVYYCU-MNJKBJKMSA-N	430.529	3.273	30	40	IGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1	20172028	DYIHZWVQRQSWPO-DGSRBQDKSA-N	438.549	3.448	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	102669345	RBRCKTDDZIHRQD-LPDJZZSPSA-N	428.579	3.307	30	40	IGEB	
COc1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408740843	IMWUFRIXZUQHOG-IXJMWADBSA-N	432.299	3.224	30	40	IGEB	
O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)O)c2)C2=C1CCCC2=O	409073568	QGKRBFPHTPZOHP-UHFFFAOYSA-N	439.464	3.038	30	40	IGEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O	3646375	XPXPDAZQXWTUQW-QGZVFWFLSA-N	449.894	3.392	30	40	IGEB	
CC(C)n1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3ccccc3cc21	9358444	VTLOLOHXZGMZTO-NJNXFGOHSA-N	427.420	3.356	30	40	IGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1OC	13686023	JGTJAQDAYGVUBL-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
C=CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1	13786714	AEYXRTQKCPUBHL-LGMDPLHJSA-N	432.548	3.346	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)c(OC)c1	18141608	AKSYAXHOPLHVNR-HXPMCKFVSA-N	431.872	3.316	30	40	IGEB	
Cc1cc(C)nc(N2N=C(N)/C(=C/C3=C(O)C[C@@H](c4ccc(Cl)cc4)CC3=O)C2=O)n1	20673465	HBWPQJKLARJPPG-AYCSXLNKSA-N	437.887	3.251	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OC)c1	27020918	SGEAMLWTVLFEAV-OAQYLSRUSA-N	439.464	3.081	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1	33936478	GORDACQYQHJFRY-ORPRQENYSA-N	427.497	3.261	30	40	IGEB	
N#Cc1cnn(-c2ccccc2)c1NC(=O)CSc1nnnn1-c1ccc(Cl)cc1	57991959	SPYJRIUXUWNOOG-UHFFFAOYSA-N	436.888	3.104	30	40	IGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC	408912356	QMFHVYZSQKNDFL-OVCLIPMQSA-N	428.803	3.166	30	40	IGEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1OC	409216716	KOCZWLJIOZJBTQ-WJDWOHSUSA-N	436.917	3.313	30	40	IGEB	
CC(C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-]	409407718	NVVRKCNLEFQIHX-KUDNYVPYSA-N	448.273	3.286	30	40	IGEB	
Cc1nc(Nc2nc(C(=O)NCc3ccccn3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294653	SYMOXTCFRLGION-MRXNPFEDSA-N	448.556	3.013	30	40	IGEB	
N#Cc1ccsc1NC(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1	9585556	FZNBSAJFJPBFNH-UHFFFAOYSA-N	431.429	3.216	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)SC1=S	12469779	NRWMVZXMFKIPQB-XFFZJAGNSA-N	433.292	3.393	30	40	IGEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(SC)nc(=O)c32)cc(OC)c1OC	16943656	XFWCNRHYOUXYFT-HNNXBMFYSA-N	429.498	3.082	30	40	IGEB	
CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCC(=O)OC	20196543	JGYAQVGAUJVQGN-WYMPLXKRSA-N	436.892	3.431	30	40	IGEB	
COc1cc2cc(C#N)c(SCC(=O)NCc3ccc4c(c3)OCO4)nc2cc1OC	35311866	WXNXZZDMDZFDLI-UHFFFAOYSA-N	437.477	3.261	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1	102615424	DPAZGJWKKPHCGO-NHFXJNLRSA-N	441.459	3.497	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1OC	102722227	CCOWZJPHOXMIGC-JBCNATCCSA-N	441.480	3.089	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(CC)cc2)cc1	102896053	AOIAZCLOKPMARI-HOGKFDNTSA-N	439.508	3.078	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	103130014	GZLMWBMCALCJPM-XTOGBABISA-N	429.520	3.238	30	40	IGEB	
C=CCOc1ccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1	218253172	AGJAPJDIMOZDHU-UHFFFAOYSA-N	439.331	3.419	30	40	IGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(O)c(Br)c1	409344621	HSOWSTAHPOJICX-UHFFFAOYSA-N	439.063	3.215	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1	409407136	LCLZXKSUMBMAOC-SNHGZMDHSA-N	435.411	3.454	30	40	IGEB	
COC(=O)c1cccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)c1C	409408088	PDOGNAFAMWCZPH-KLDKWKSESA-N	431.492	3.330	30	40	IGEB	
CCOC(O)=C1C=CC(=NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)C=C1	409415943	HUQQKTNVWWHDNA-UHFFFAOYSA-N	444.431	3.371	30	40	IGEB	
CCc1cc2ccccc2nc1SCC(=O)N=C1C=CC(=[S@](=O)(O)N(C)C)C=C1	409415960	YZSKJTCQVFQYAE-UHFFFAOYSA-N	429.567	3.389	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@]12C(=O)Nc1ccccc12	6545780	XQDHFJMJHJBIOX-BZQUYTCOSA-N	430.460	3.041	30	40	IGEB	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@@H]21	8972247	FROGISDDCMUVBR-SVPADUAOSA-N	447.447	3.243	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1OC	102715464	KXPSGAKQWNZWOP-LFVOPCPISA-N	444.915	3.341	30	40	IGEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	218212149	BDXKGNWLCWZTAO-LNLFQRSKSA-N	434.311	3.462	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1	223433941	MWYACQHSGCTLOA-UHFFFAOYSA-N	432.980	3.183	30	40	IGEB	
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(Br)cc2)cc1	224741085	MQTKCOZNNPYBSK-UHFFFAOYSA-N	440.315	3.382	30	40	IGEB	
NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1	254625723	ZNSVGYQTWKGMAU-XEXRENFHSA-N	437.521	3.334	30	40	IGEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)ccc1OC(C)C	804421	ZBGQVPAFBNNKIG-QGZVFWFLSA-N	425.485	3.060	30	40	IGEB	
CN(C)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9580261	LXPASGDRIXDLRW-DBWZVEGISA-N	435.615	3.324	30	40	IGEB	
COc1ccc([C@@H](CNC(=O)c2c(C)oc(-n3cccc3)c2C#N)N2CCOCC2)cc1	12931027	IQGGUZFFTWQBOE-OAQYLSRUSA-N	434.496	3.062	30	40	IGEB	
CC(C)CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)cc1	13012873	BSIVFNZBBWHWBL-UHFFFAOYSA-N	428.514	3.115	30	40	IGEB	
CN(CC(=O)N[C@@H](c1ccccc1)c1cccs1)S(=O)(=O)c1ccccc1C#N	13021420	YIXZOPCVXYFHBT-NRFANRHFSA-N	425.535	3.146	30	40	IGEB	
CN1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2C1	25246988	FUILPFLXBPFTKI-UHFFFAOYSA-N	428.492	3.326	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1	32502928	OLONVTVCIUTWMA-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
C#CCOc1cc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)ccc1OC	40267479	ISIUVXGTYHZFCS-MRXNPFEDSA-N	443.467	3.071	30	40	IGEB	
CC(C)C[C@@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCO3)N1C(=O)c2ccccc2C1=O	101454993	JLNCWOYFUJHMEJ-CBXNMNPBSA-N	432.476	3.182	30	40	IGEB	biogenic
O=C1C[C@@H](C(=O)Nc2cccc(Cl)c2)SC(N/N=C/c2ccc3c(c2)OCO3)=N1	2337687	DBNJDXHMZNFGMM-BCUFPXHISA-N	430.873	3.019	30	40	IGEB	
COc1ccc([C@]2(C)NC(=O)N(/N=C/c3cc(Br)ccc3OC)C2=O)cc1	3579683	CXELKFASCALHDN-QVQQHXNLSA-N	432.274	3.267	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc(OC)cc1	6155942	SNOWPRAJENOVDH-RBBKRZOGSA-N	443.521	3.386	30	40	IGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)c1	13718640	HRRWSSNMXRNRAR-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)o1	20291580	GKHZWTDWSIMJJC-OAQYLSRUSA-N	440.496	3.279	30	40	IGEB	
Cc1oc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1S(=O)(=O)N1CCCCCC1	40287652	ASKNIKSTHWVWPY-OAHLLOKOSA-N	434.518	3.270	30	40	IGEB	
O=C1C(=O)N(Cc2ccccc2)[C@H](c2cccnc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102895590	LGJUHQHNOKJJTP-HOGKFDNTSA-N	428.444	3.475	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	409407551	UNFIFZOILNCBFV-KLDKWKSESA-N	447.447	3.323	30	40	IGEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(OC)cc1	6155973	VPEGEPUSSKTPJV-UNMCSNQZSA-N	443.521	3.386	30	40	IGEB	
COc1ccc(CCN2C(=O)C[C@H](C(=O)O)S/C2=N\c2ccc(F)cc2)cc1OC	8854654	NCHFQAALTZRHFH-GLEDVZQVSA-N	432.473	3.492	30	40	IGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c1	8858584	MQQVHNALICZNRR-FQEVSTJZSA-N	442.537	3.057	30	40	IGEB	
C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	9288066	SHXDFMDPZYLUIH-IBGZPJMESA-N	439.443	3.354	30	40	IGEB	
CCOC(=O)C1=C(CSc2nc(C)cc(C(F)(F)F)c2C#N)NC(=O)N[C@@H]1CC	12522293	UJPPOCUUSUYOIT-GFCCVEGCSA-N	428.436	3.281	30	40	IGEB	
COC[C@@H](C)n1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O	13135030	WDWMRXOCCQTQMK-HZPDHXFCSA-N	428.558	3.427	30	40	IGEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCC)c(OC)c4)c(=O)n3n2)cc1	16736622	SWTYYBUBFBRNHV-ZHZULCJRSA-N	435.505	3.338	30	40	IGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	32505881	OTWOTAUTCKRLCO-IQNVLWNZSA-N	446.978	3.005	30	40	IGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)Nc2ccccc2)c2ccccc2)cc1	32868717	ZSBGSEBIGZUHJO-QFIPXVFZSA-N	448.500	3.135	30	40	IGEB	
COc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)coc2c1	35388221	BANJNGQSKSMSDA-UHFFFAOYSA-N	427.482	3.093	30	40	IGEB	
COc1ccccc1NC(=O)COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1	98087151	MICHVFBCPHWHHQ-AFUMVMLFSA-N	429.432	3.343	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	102669583	WLOFSCXKPNRHFK-QPBJCBRQSA-N	442.606	3.349	30	40	IGEB	
CCCn1/c(=N\C(=O)c2ccc(OCC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919710	WFQAOCWGECGFNC-SLMZUGIISA-N	441.491	3.379	30	40	IGEB	
CCc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4CCCOC)c2ccccc2C3=O)cc1	3646399	UHYXGQJBKVPGAM-LJQANCHMSA-N	443.503	3.301	30	40	IGEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2SCC(=O)NCCOC)c1C	12423892	MVVOPNCYPAISJC-UHFFFAOYSA-N	444.553	3.185	30	40	IGEB	
COc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N1CCCC1	13683006	DISXVOCTMRNLJD-UHFFFAOYSA-N	439.497	3.013	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1OC	20229668	KBLQOFOYVTWNHD-FQEVSTJZSA-N	444.915	3.497	30	40	IGEB	
N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=O)c2ccc(F)cc2F)CC1)OCO3	35311346	FCWYFZVJMKMFIR-UHFFFAOYSA-N	436.418	3.466	30	40	IGEB	
CS(=O)(=O)c1ccc2nc(/N=C(\O)CN3CCN(c4ccc(F)cc4)CC3)sc2c1	36646458	DXVCINMGKZIWQO-UHFFFAOYSA-N	448.545	3.249	30	40	IGEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c1	223889430	LYPANJWGJGRXQK-UHFFFAOYSA-N	430.526	3.208	30	40	IGEB	
COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccccc1C#N	408918242	HXRLWVNQTRNBLI-VIZOYTHASA-N	428.242	3.089	30	40	IGEB	
COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1	902942	CEQCZNABXXVWSC-QFIPXVFZSA-N	441.480	3.248	30	40	IGEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)n1	9223922	ARYJKQNHLCCFNT-SWLSCSKDSA-N	435.502	3.071	30	40	IGEB	
Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nn1-c1ccccc1Cl	12999928	OGTOTRSONGTWGA-UHFFFAOYSA-N	447.926	3.024	30	40	IGEB	
N#Cc1c(N2CCCCCC2)nc(N)c2c(N)nc3c(c12)CC(=O)N3c1ccc(F)cc1	25480138	DKZLAMAOGAFZND-UHFFFAOYSA-N	431.475	3.406	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32634973	VGRSQCSAMLDRFT-QTTXMIHLSA-N	449.367	3.380	30	40	IGEB	
CCN(CCC1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1)CC(C)C	95459635	UUBOZUWTTXVZNV-UHFFFAOYSA-N	448.633	3.099	30	40	IGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N/c1ccc(OC)cc1	100197826	WHNGNLWKJZALHV-IPVOUAOMSA-N	441.509	3.462	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	102489135	DWRKJQACMLNDAT-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
CCOc1ccccc1/C=N/N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O	2147203	UMXIPEBNXJJUKT-MOYYISEASA-N	430.508	3.431	30	40	IGEB	biogenic
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OS(=O)(=O)c1ccccc1	4082497	QUJWZOHWFZHDME-CIAFOILYSA-N	428.426	3.212	30	40	IGEB	
CC(C)(C)N/N=C(\C(=O)Nc1cccc(Cl)c1)[C@H]1C(=O)Nc2ccccc2[S@@]1=O	17214747	KSWKGVYHVCOOAY-NFPFUHFXSA-N	432.933	3.151	30	40	IGEB	
C=CCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015340	RFGHDSBBFCCHRY-VWLOTQADSA-N	440.547	3.402	30	40	IGEB	
COc1ccc(NC(=O)COc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1	19855767	VNVQJNTYXGDQOV-HZHRSRAPSA-N	439.493	3.025	30	40	IGEB	
CC1(C)OB(c2c(Br)ccc(I)c2F)OC1(C)C	642814622	NNQOBYGVDHWUJF-UHFFFAOYSA-N	426.860	3.492	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F	9008313	GVTSLZQIHJPCKU-GOBJLOIFSA-N	441.459	3.497	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCCC2)n(C[C@@H]2CCCO2)c1C	9257487	TUVUZXXHOKGXHL-KRWDZBQOSA-N	443.577	3.378	30	40	IGEB	
C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(NC(C)=O)cc1	9409854	ZGFWTPNULAMGOG-UHFFFAOYSA-N	442.497	3.081	30	40	IGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1	13688185	HHJLZIGGFKIODI-IBGZPJMESA-N	425.416	3.292	30	40	IGEB	
CC(C)[C@H](CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)N(C)CCC#N)N(C)C	48333509	DMMYAJYBZZRCFL-SFHVURJKSA-N	435.421	3.472	30	40	IGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)c1	102747861	KDDCZIZTFGGTSJ-MOBKVPTQSA-N	449.507	3.168	30	40	IGEB	
COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@@H]6[C@@H]43)CC2)c1	108234618	BWCCPKOGNYJWSN-VYFASNECSA-N	440.584	3.343	30	40	IGEB	biogenic
O=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3nc[nH]n3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	409191203	DIJRQEHSNGVQJY-REZTVBANSA-N	430.362	3.127	30	40	IGEB	
CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1	2376212	RFDDSOKKPJPZHR-LJQANCHMSA-N	441.944	3.074	30	40	IGEB	
CCOc1ccc(S(=O)(=O)Oc2c(C)cccc2/C=N/N=C2\NC(=O)[C@H](C)S2)cc1	6269454	BCICZDFNYUJICJ-OMBDHMDGSA-N	447.538	3.103	30	40	IGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc2c(c1)OCO2	8435585	PHOBIOYGIJRDAP-GLEDVZQVSA-N	427.482	3.404	30	40	IGEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1Cc1cccnc1	13689874	MTLLHEAVTNPDCL-NRFANRHFSA-N	432.480	3.219	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)cc1	13943460	POXDQLKYMPONKU-LWVPEANGSA-N	441.509	3.462	30	40	IGEB	
O=C(CCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	15887240	QKOHOCIKFXDCNK-UHFFFAOYSA-N	428.539	3.338	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	15894569	RGFPZEQXRZASNX-MMCXBBQTSA-N	432.542	3.450	30	40	IGEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1	22532389	DCECCLPBPITXDV-OAQYLSRUSA-N	425.554	3.366	30	40	IGEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101055925	OTXPMJJLGZAGGL-OTSFIGDKSA-N	443.388	3.077	30	40	IGEB	
COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)ccc1OC(C)=O	408721354	PWZRCWMDZKFUCB-FSJBWODESA-N	439.451	3.200	30	40	IGEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O	408812669	XCBAOXCMMHNODZ-SFQUDFHCSA-N	439.265	3.436	30	40	IGEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	408944950	VNHUZPHSMGAMGD-XSFVSMFZSA-N	441.399	3.426	30	40	IGEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	409062890	CKUNFCJSPCKBGB-CPNJWEJPSA-N	434.448	3.361	30	40	IGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Cl)c(OC)cc2OC)C1=O	409080826	NTPBVRLZYOQEEO-ZSOIEALJSA-N	425.890	3.315	30	40	IGEB	
C=CCn1c(SCC(=O)N2CCOCC2)nc2sc(-c3ccccc3)cc2c1=O	710363	CJDWRSMBNWGFKO-UHFFFAOYSA-N	427.551	3.262	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(O)c1	4767391	DXBGEEHCVDWSJQ-DRWCTHJISA-N	439.508	3.491	30	40	IGEB	
COc1ccc(NC(=O)Cn2c[n+](CC(=O)Nc3ccc(OC)cc3)c3ccccc32)cc1	6136682	XFLRHGYXFZZAQX-UHFFFAOYSA-O	445.499	3.223	30	40	IGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101307194	VJLNBIKUWSFHFC-DBZGDUTOSA-N	436.942	3.264	30	40	IGEB	
CCCCn1/c(=N\C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102475801	UYFYSKNUXOSZQG-SLMZUGIISA-N	441.491	3.379	30	40	IGEB	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)C1=O	6194082	ZAKSPQUYXNJMQL-ZFMLPXDISA-N	434.492	3.293	30	40	IGEB	
NS(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1	9630750	CSFZHAMBZRTEGA-YRNVUSSQSA-N	438.505	3.327	30	40	IGEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1C	12536819	AZLZHWJGINUNJC-UHFFFAOYSA-N	427.457	3.075	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)cc1	32505586	FQKYXCOLGJJNTM-QVYPKILJSA-N	436.505	3.117	30	40	IGEB	
COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1=O	97994007	IWHXERDSEXANBY-WUCQSXAQSA-N	447.535	3.429	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309711	IBBIXDSASPZANK-RXXSBNCVSA-N	439.002	3.168	30	40	IGEB	
Cc1cc(C(=O)O)ccc1N=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1C	409016514	CXUNVFLUXODGIY-IMYPBHDKSA-N	427.482	3.357	30	40	IGEB	
Cc1cccn2c(=O)c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(N3CCCC3)nc12	3165732	LHRFIBAAVYYMBM-WGOQTCKBSA-N	442.523	3.152	30	40	IGEB	
CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1	3287281	OFVCCSDPCSVBBN-SFHVURJKSA-N	445.928	3.245	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)c1OC	8743982	ZOBWJZAZRPBELF-GHNGSUTGSA-N	430.526	3.139	30	40	IGEB	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)c1=O	9911224	XYZPTDZJPRYJJW-UHFFFAOYSA-N	434.521	3.308	30	40	IGEB	
C=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC	13138115	RMZCZPHEXLBDJH-PLGLAXGTSA-N	438.509	3.007	30	40	IGEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CCCO2)C1	19015759	HOYMOKRURSTTSR-JYFHCDHNSA-N	433.552	3.381	30	40	IGEB	
Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c(C)n1-c1ccccn1	40116388	ZILYMLHIRFGRDX-DEOSSOPVSA-N	427.464	3.011	30	40	IGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1	102929886	FGSMXEABZWEVKM-PGVNHDJNSA-N	432.524	3.325	30	40	IGEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	408536187	QFAJZUCIUUVMST-HNNXBMFYSA-N	433.342	3.094	30	40	IGEB	
Cc1c(NC(=O)[C@H](C)O/N=C/c2ccccc2OC(F)F)c(=O)n(-c2ccccc2)n1C	3329301	IDIRFCNRNFJFOO-SQAVSUBZSA-N	444.438	3.464	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1	8816902	ZQUQCILVNYASJI-YDJIHCHBSA-N	444.890	3.233	30	40	IGEB	
Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	8836202	ORSOCBRBEXRDQX-MUFRIFMGSA-N	435.491	3.416	30	40	IGEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(OCCC(C)C)cc1	10339293	OZTKYUIYRRBINX-FQEVSTJZSA-N	438.524	3.075	30	40	IGEB	
C=C(Cl)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1	12776074	BGCXOTINKVOODD-UHFFFAOYSA-N	435.958	3.131	30	40	IGEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCO3)c1cc(Br)c2c(c1)OCCO2	13591299	DZNKQAOZBZWWLV-DHDCSXOGSA-N	430.254	3.319	30	40	IGEB	
C=CCN1CCN(C(=O)c2snnc2C)C[C@H](Cc2ccccc2-c2cccnc2)C1=O	19563498	WQINZAKGJKIRPA-FQEVSTJZSA-N	447.564	3.238	30	40	IGEB	
Cc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1	20405366	KXYMWZGEXCKLJY-UHFFFAOYSA-N	449.374	3.234	30	40	IGEB	
COc1cc(-c2c(C#N)c(SCC#N)nc(N)c2C(=O)OC(C)C)cc(OC)c1OC	20459244	TZLFYCPNPYJTMG-UHFFFAOYSA-N	442.497	3.409	30	40	IGEB	
ONc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	98005211	FMRWXXZUMZSWNS-UHFFFAOYSA-N	444.132	3.417	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101301032	PPDRJLDYGLREHR-JFOZHCFESA-N	438.933	3.323	30	40	IGEB	
C=CCSc1nnc(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)s1	224099423	IWHJWEMHIACBBQ-UHFFFAOYSA-N	442.588	3.010	30	40	IGEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2)s1	9109146	GGBACNPDKNSMJR-GOSISDBHSA-N	435.461	3.401	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(Cc1ccccc1)c1ccccc12	9510382	CGSOBBYHHVUUPI-SANMLTNESA-N	444.487	3.242	30	40	IGEB	
Cc1c(C)n(CCN(C)C)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12	13607872	SWEDMIZGFRPFDI-BHGWPJFGSA-N	425.924	3.462	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309157	CWUJDFFLZLBUHN-SBONIWPVSA-N	444.578	3.238	30	40	IGEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	101310877	DWWXGYLQGHMSGU-GFGLJSBJSA-N	436.942	3.020	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)NC1CCCC1	409328605	YNXWPHOMZYBXBH-UHFFFAOYSA-N	433.965	3.198	30	40	IGEB	
Cc1cc(C)n(-c2ccc(=O)n(C3CCN(c4cc(C#N)c5ccccc5n4)CC3)n2)n1	1775970032	XYGUSVSQMHIADA-UHFFFAOYSA-N	425.496	3.307	30	40	IGEB	
N#CCSc1ccccc1NC(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2	9510217	KDOXGHHXSREMOB-UHFFFAOYSA-N	441.553	3.117	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	9579863	WJBPHUWCJZLMQO-AWBIDYJKSA-N	438.933	3.323	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1	12412959	VDAQUSVMOXSOLC-HKARXFIJSA-N	435.476	3.194	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1	12936826	FCJYFBPRSHLDPG-UHFFFAOYSA-N	446.473	3.159	30	40	IGEB	
O=C1[C@H]2[C@@H]3C[C@H]([C@@H]4Sc5[nH]c(=O)sc5C=C34)[C@@H]2C(=O)N1/N=C/c1ccc(Cl)cc1	101262730	HWFHMXSPJRXTPH-HTXOKUFOSA-N	443.937	3.233	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	101302959	REPMPITYJPCZMW-QNWGQDPCSA-N	434.970	3.180	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101305712	COTYHFAOSADDKW-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102528339	FBVWHDNWDWUEBX-MOBKVPTQSA-N	447.491	3.412	30	40	IGEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@@H]3[C@@H]2C1=O	248259857	MDZHGXRGYUZIAU-OWSLCNJRSA-N	443.341	3.436	30	40	IGEB	
COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1	408718821	ADMHOPMSDNOKIK-KWMZMRFFSA-N	437.451	3.223	30	40	IGEB	
Clc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1Cl	408727304	POACIABGVBHOPM-LPYMAVHISA-N	436.347	3.451	30	40	IGEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc([N+](=O)[O-])cc1	408744200	ZBPGFSWEDUDJLO-FRSZACSASA-N	447.270	3.124	30	40	IGEB	
C=C(C)[C@H](O)CC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@@](C)(O)C=CC(=O)C(CO)=CC1	1772591241	NROSZFYAWYCTMA-OAUWFCSDSA-N	432.557	3.343	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC	816119	YOUFKGUSCCVDFA-MJWYBRSISA-N	427.497	3.261	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	13557672	VRQVENFYQRODFU-IPNNPURTSA-N	446.569	3.446	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@]12C(=O)N(C)c1ccccc12	19640552	XPWAQHHNOSLJEL-QMTYFTJSSA-N	444.487	3.065	30	40	IGEB	
C=CCc1ccc(OC[C@@H](O)Cn2cnc3ccc(Br)cc3c2=O)c(OC)c1	22018808	IYOCVTPBPILGSE-INIZCTEOSA-N	445.313	3.336	30	40	IGEB	
COc1ccc([C@@H](C#N)N2CCN([C@@H](C#N)c3ccc(OC)c(OC)c3)CC2)cc1OC	22925066	RWASTFIQFCMNMU-BGYRXZFFSA-N	436.512	3.168	30	40	IGEB	
N#Cc1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(Br)cc2)c1=O	49006181	NARUAAUGCQCKJI-UHFFFAOYSA-N	427.233	3.322	30	40	IGEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2cccs2)C(C#N)(C#N)[C@@H]1c1cccs1	101028726	LHHMOIVDJSXHHH-VNQPRFMTSA-N	428.491	3.498	30	40	IGEB	
CC(C)OC(=O)COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O	409340789	BEDQJXMMTOPWND-UHFFFAOYSA-N	431.448	3.468	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCC	4194216	YOUFKGUSCCVDFA-ORPRQENYSA-N	427.497	3.261	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1	9270777	KOBNNPMEKRHQJJ-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1	9311884	DEJRQYPWCOMPOK-QRQCRPRQSA-N	436.508	3.301	30	40	IGEB	
N#Cc1ccccc1COC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br	9348997	FZVIOPCKPPOPGB-UHFFFAOYSA-N	435.299	3.118	30	40	IGEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	9488378	HTYNMUCPKWVZFS-ZSBAHVMLSA-N	430.551	3.277	30	40	IGEB	
COc1ccccc1N1/C(=N/C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	9579770	CJZXTCPYFKOKRP-NOSVLQHXSA-N	444.578	3.320	30	40	IGEB	
Cc1ccccc1Nc1nc(N/N=C/c2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1	13940026	LEVQXSTYMPKXPD-HYARGMPZSA-N	434.460	3.114	30	40	IGEB	
COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCC(C)CC1	408702042	AAACENHATPLZFB-UHFFFAOYSA-N	427.526	3.434	30	40	IGEB	
CC/N=C1\S/C(=C\c2cc(I)c(O)c(OC)c2)C(=O)N1CC	408852892	XAAQLKIOJKQLOU-LVFICAAZSA-N	432.283	3.318	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C	408965519	IEMPEBMFKBUPSY-UUYOSTAYSA-N	428.470	3.409	30	40	IGEB	
N#Cc1ccccc1COc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O	409353161	HOCXTJZFDMVIDU-UHFFFAOYSA-N	441.403	3.343	30	40	IGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C(F)(F)F)cc1)C1=C(N2)c2ccccc2C1=O	987317	KFRPDDQZFMBOHB-HNNXBMFYSA-N	439.393	3.268	30	40	IGEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2O)NC1=O)Nc1ccc(Br)cc1	9329939	QHYWXCMSZVMEBW-VYXQJKENSA-N	447.314	3.105	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCCC2)[C@@H]1c1ccc2c(c1)OCO2)c1cccs1	96335814	MQTSAPCODGMLII-LJQANCHMSA-N	426.494	3.151	30	40	IGEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1	102787634	OZVSGDAXJSDFQY-LCGWUYHLSA-N	428.470	3.060	30	40	IGEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)Nc2ccc(F)cc2)c(OC)c1	108286811	IXPUVNIYHPIGOX-AUEPDCJTSA-N	438.912	3.323	30	40	IGEB	
C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)NCCC)C1=O	409216244	JBPLEGSOYKGAGC-GDNBJRDFSA-N	437.315	3.024	30	40	IGEB	
COC(=O)c1cc(Br)c(CN2CCN(c3ccc(C#N)cc3)CC2)cc1OC	1197031202	INSZZARFVUYWNZ-UHFFFAOYSA-N	444.329	3.438	30	40	IGEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21	13692779	MDZHGXRGYUZIAU-TVFCKZIOSA-N	443.341	3.436	30	40	IGEB	
C[C@@H]1CN(c2oc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)nc2C#N)C[C@@H](C)O1	13776952	VCIOUIBIKXBBGT-LRHJGITESA-N	430.511	3.154	30	40	IGEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)n1ncnc1N2	18198304	LOVNLQFATJFHPC-APBUJDDRSA-N	437.437	3.392	30	40	IGEB	
Cc1sc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C	19643560	KZBIYKICISAYKY-UHFFFAOYSA-N	445.526	3.108	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(C)cc2)cc1	32503276	CVPOHYMHPPLYRI-SBONIWPVSA-N	428.579	3.143	30	40	IGEB	
Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	59249310	CXXIAYJATGFMKW-BHGWPJFGSA-N	431.404	3.121	30	40	IGEB	
CCOc1cc(C#N)ccc1OCC(=O)Nc1ncc(I)cc1C	78947419	CACWLSBMUYFLIT-UHFFFAOYSA-N	437.237	3.283	30	40	IGEB	
COc1cccc(Cn2c(=O)[nH]c3ccccc3/c2=N\C(=O)Nc2ccccc2C#N)c1	101113910	AAYVLEHMUZZWES-XAYXJRQQSA-N	425.448	3.391	30	40	IGEB	
COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1	409160802	ZMTIMEVIWMAISS-ZSICUCBDSA-N	437.521	3.401	30	40	IGEB	
N#Cc1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)cc1	409202777	SCPZJIDBASKSDU-YBFXNURJSA-N	430.395	3.489	30	40	IGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2O)cc(OC)c1OC	13483928	FBAUXENETFGTEJ-MCMMXHMISA-N	448.479	3.425	30	40	IGEB	
Cc1ccc([C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2)cc1	25530085	WIPGOZYOEDMDDC-XMMPIXPASA-N	433.533	3.393	30	40	IGEB	
N#CCc1ccc(OCC(=O)Nc2cc(Br)ccc2N2CCOCC2)cc1	48302578	IKLKVTTXQLEOLG-UHFFFAOYSA-N	430.302	3.369	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1	102493417	QNDUPSPDPQBLPQ-YDJIHCHBSA-N	444.915	3.341	30	40	IGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(I)cc1	408739614	DBMPODBICPTHAF-LEBHLANCSA-N	449.273	3.058	30	40	IGEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc([N+](=O)[O-])cc1	408744203	ZBPGFSWEDUDJLO-MRGVZLDZSA-N	447.270	3.124	30	40	IGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc2c(c1)OCO2	409358194	KRSCADULRRNPNB-UHFFFAOYSA-N	445.431	3.301	30	40	IGEB	
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1	11617327	STXRAWOHPDLZHU-UHFFFAOYSA-N	439.522	3.367	30	40	IGEB	
C#CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O	15709061	ABQRCHDMUQMNJB-GBMAJYDNSA-N	443.613	3.272	30	40	IGEB	biogenic,in-vitro
COc1cccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)c1OC	2251176	FKBNKLMGHVQDTA-UVHMKAGCSA-N	446.511	3.452	30	40	IGEB	
COC(=O)[C@@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@H]21	9197209	FROGISDDCMUVBR-JVNMPXIPSA-N	447.447	3.243	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2cccs2)CC1	9730360	WNYLNBTYACVBJK-GOSISDBHSA-N	429.567	3.384	30	40	IGEB	
N#Cc1ccsc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O	25394230	GNVRBVCRVSIQGE-UHFFFAOYSA-N	447.472	3.331	30	40	IGEB	
CCOc1cc2ccccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	25679687	ZQTYALPHEXXMHT-UHFFFAOYSA-N	449.532	3.257	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)c1	32505583	DQGZEPUSGNVRBZ-DZNXQGIDSA-N	436.505	3.117	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301958	JSMWVRKBZLIRQP-SFEJASTKSA-N	428.579	3.143	30	40	IGEB	
C=CCN(c1ccc(C(=O)Nc2nnc(SCC(C)C)s2)cc1)S(C)(=O)=O	225243089	KOZZRHQAIGSDHG-UHFFFAOYSA-N	426.589	3.491	30	40	IGEB	
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1ccc(Br)cc1	3455125	MRJYOPCAMJDCDQ-HNNXBMFYSA-N	437.363	3.281	30	40	IGEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]([C@@H]3CSC(=S)S3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4933622	FHQUSZBTJPLBKL-ZQNQSHIBSA-N	448.609	3.079	30	40	IGEB	
COc1ccc(Br)cc1/C=C1\Oc2cc(OS(C)(=O)=O)ccc2C1=O	13653602	VCCXMRCXIDVGCQ-PXNMLYILSA-N	425.256	3.412	30	40	IGEB	
CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973735	HUHGTBSDFCCVAR-FMIVOPDJSA-N	435.458	3.415	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccc(OC)cc3)C2=O)cc1	409214661	ZIBPUWJRYASZHT-MOSHPQCFSA-N	436.489	3.060	30	40	IGEB	
CCn1c(=O)n(CC)c2cc(NC(=O)CSc3nc(C)cc(COC)c3C#N)ccc21	9096555	RYEROHASAQUSLB-UHFFFAOYSA-N	439.541	3.295	30	40	IGEB	
COc1cc(Cl)c(C)cc1NC(=O)CSc1sc2c(O)nc(=O)[nH]c2c1C#N	13568749	MCECUJOYCLESAT-UHFFFAOYSA-N	436.902	3.263	30	40	IGEB	
COc1ccc([C@@H]2C(C)=Nc3ccccc3N/C2=N\C(=O)CN2CCN(C)CC2)cc1OC	23352606	KLVXFOUOZQMEMI-DEOSSOPVSA-N	449.555	3.178	30	40	IGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634574	CEELCFLQRUKMKR-VTMPUIQDSA-N	431.377	3.097	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100975416	UGZXQNHPCOELRB-QCLNCQLRSA-N	445.566	3.341	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1	102883920	WQJZWLKBMKRALW-MOBKVPTQSA-N	438.499	3.278	30	40	IGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC	408893551	BCAQQLWZTFWXGW-RGEXLXHISA-N	434.448	3.162	30	40	IGEB	
C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	409103406	YGZYHRAOMXLJMG-QFGUUYLXSA-N	429.494	3.424	30	40	IGEB	
N#Cc1ccccc1N1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1	1125689635	SOMSHMCZSUPLKC-UHFFFAOYSA-N	433.439	3.192	30	40	IGEB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(Cc1ccc(C#N)cc1)C2	1549167165	MEHAWUNZKJRKPR-DEOSSOPVSA-N	442.563	3.383	30	40	IGEB	
CCc1ccc(/C=C2\Oc3c(ccc4c3CN([C@@H]3CCS(=O)(=O)C3)CO4)C2=O)cc1	12442600	MPUMBAFVNGFULI-BYINCCNUSA-N	425.506	3.204	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Br)cc(Br)c1O	408724895	MTJFLYCJTYRGIO-CIUGJOHCSA-N	440.091	3.058	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	4374665	BKAQMQMZEMUUFK-QFIPXVFZSA-N	441.503	3.353	30	40	IGEB	
Cc1ccc(S(=O)(=O)[C@H](C#N)c2cnn(-c3ccccc3)c(=O)c2Br)cc1	9137894	JBMGTARIZXKLSJ-QGZVFWFLSA-N	444.310	3.342	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	9580774	CTKMAAWMUCIHRG-HJBZLIQNSA-N	438.933	3.323	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1F	13689547	LRLNVEUBCDMUAT-HXUWFJFHSA-N	436.443	3.094	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c(O)c1	20309744	AEEBTKMVFJGEMW-FQEVSTJZSA-N	428.460	3.070	30	40	IGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1	22068802	UZVPWFHMJWHVBH-HXPMCKFVSA-N	433.306	3.439	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccsc3)CC2)n(Cc2ccco2)c1C	22786834	FCGBRVYSKGTQPO-UHFFFAOYSA-N	437.569	3.436	30	40	IGEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)N[C@@H](C)c1ccc(F)c(F)c1	24993388	PLTUMTVFHATACS-PSLXWICFSA-N	425.435	3.307	30	40	IGEB	
CON(C)S(=O)(=O)c1cc(C(=O)N(C)c2cc(Cl)ccc2C#N)ccc1Cl	79052884	LRKDBSHIKPPMCO-UHFFFAOYSA-N	428.297	3.324	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1	100894573	BZGJRUJITMLHKG-MBOBHEEDSA-N	431.539	3.032	30	40	IGEB	
C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC)cc1)N1c3ccccc3C(C)=C[C@H]21	101232454	ZLOWCUJLNZQMBH-BXXSPATCSA-N	428.488	3.339	30	40	IGEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)s1	224511946	XDTWUTHCKRWQQF-UHFFFAOYSA-N	430.552	3.140	30	40	IGEB	
COC(=O)[C@@H]1C[C@@H]2O[C@]23[C@H]2CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]13C	254558614	NXTSPHOCELLCKP-IKTSFAABSA-N	448.556	3.423	30	40	IGEB	
N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCC(=O)N1CCC[C@H]1C(=O)O	8382727	OVZBRYZVJKWLDP-ZDUSSCGKSA-N	425.388	3.400	30	40	IGEB	
COc1ccccc1C/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1	9540264	XALDZJUAQSDERI-KRWDZBQOSA-N	428.470	3.028	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2sccc2-c2ccccc2)CC1	12757873	RHUGXCDXAQTNIK-UHFFFAOYSA-N	437.546	3.433	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634540	ISSPUGAKZFMAQC-GGNAOWBESA-N	431.377	3.241	30	40	IGEB	
O=S(=O)(NC[C@H](COS(=O)(=O)c1ccccc1)Cc1ccccc1)c1ccccc1	85397281	MXOZGPIKQRRNGF-HXUWFJFHSA-N	445.562	3.229	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1	101318262	NUTWQRRXSKIULU-NSARFRHESA-N	444.578	3.156	30	40	IGEB	
COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2308062	BNSJADPSPUNZKO-UYAOXDASSA-N	445.523	3.142	30	40	IGEB	
C=CCn1c(S[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nc2sccc2c1=O	12556975	MJGIJWCNDRASNT-GFCCVEGCSA-N	449.579	3.379	30	40	IGEB	
CC[C@H](C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	13058310	ZLHNYIYYZFGWLD-HNNXBMFYSA-N	435.571	3.472	30	40	IGEB	
CCOC(=O)c1sc(N/N=C2\NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)nc1C	16958321	QTTBBTAPWAAFNE-WQLSENKSSA-N	433.471	3.123	30	40	IGEB	
N#Cc1ccc(N2CCC(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)CC2)nc1	24755144	NMWKDKJTYGPIKC-UHFFFAOYSA-N	448.552	3.255	30	40	IGEB	
COc1ccc(OC)c2c1[C@@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	100359050	KVYMRGZPKXEKII-CLJLJLNGSA-N	440.462	3.087	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1	102890914	NOIHRFZSKCIVKX-IXBTYZTBSA-N	436.508	3.002	30	40	IGEB	
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1	3361358	JQDLXJXJIDEOAF-UHFFFAOYSA-N	449.488	3.179	30	40	IGEB	
COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3[C@]2(C#N)C(N)=O)cc1	9209655	MIOABYCDAMJFBS-IZZGNVEXSA-N	430.508	3.162	30	40	IGEB	
COC(=O)c1ccc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)cc1	9422476	XNUCIOCVXLRTPO-XSFVSMFZSA-N	434.473	3.297	30	40	IGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9510546	UQOCFKWBLXQZFK-ZSBAHVMLSA-N	434.583	3.461	30	40	IGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc2c(c1)OCO2	12843485	ZVOXZBSQIIRLGY-SNVBAGLBSA-N	430.515	3.139	30	40	IGEB	
COC(=O)[C@H](/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Cl)cc1Cl	12950233	PJWKNGPDPAAESU-BCUFPXHISA-N	440.239	3.376	30	40	IGEB	
N=C1NN(C(=O)c2ccccc2)C(=N/C(=O)c2ccccc2)/C1=N/Nc1ccc(F)cc1	16949182	WAQBTUINTFZBKB-SCVFSPNZSA-N	428.427	3.470	30	40	IGEB	
C#CCN(CC(C)C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCN(Cc1ccccc1)CC3	19447053	WTKRFIBWADDOJN-UHFFFAOYSA-N	442.563	3.186	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32506745	UCOVUKAETNHLKD-WBWGMUNBSA-N	431.377	3.097	30	40	IGEB	
COc1ccc(C)cc1C(=O)CCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	36392632	HZEZTHOVZGKHMI-UHFFFAOYSA-N	448.479	3.435	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)c1	102875171	DATCASNBGRYLHJ-GHNGSUTGSA-N	429.542	3.142	30	40	IGEB	
Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(O[C@@H](C)C(=O)O)cc1	409359049	MQAGLGHFKRRROP-INIZCTEOSA-N	446.463	3.244	30	40	IGEB	
COC(=O)C[C@@H]1S/C(=N\c2nc[nH]c2C(=O)Nc2ccccc2)N(c2ccccc2)C1=O	1414564	VTADUKPHJLHPHS-DAAIQYDRSA-N	449.492	3.361	30	40	IGEB	
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c1C	2661197	RXPVZYMIMOFQTN-UHFFFAOYSA-N	430.530	3.337	30	40	IGEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2C[C@@H]1CCCO1	9431982	QCZAAXOJSXQNJL-QMTYFTJSSA-N	442.471	3.204	30	40	IGEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\c3cc(C)ccc3C)NC2=O)c([N+](=O)[O-])c1	9540266	PNYMRQNDQSFZGO-QGZVFWFLSA-N	428.470	3.468	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O	14154353	FBIQERCOQTVLDE-KRWDZBQOSA-N	429.542	3.012	30	40	IGEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc(Br)ccc2O)n1	16186626	XVWJIZNLFZZYHO-WSDLNYQXSA-N	442.321	3.464	30	40	IGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1	20134374	KKCOPLYCUUVKHM-FQEVSTJZSA-N	435.436	3.481	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634573	CEELCFLQRUKMKR-WXRSUEGYSA-N	431.377	3.097	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245228874	IBBIXDSASPZANK-KSVBLAGXSA-N	439.002	3.168	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3ccccn3c2=O)SC1=S	2251834	QAFMGNMKWZKCSB-SSZFMOIBSA-N	444.582	3.309	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)cc1	4766627	QAHWZNRFYLUNTD-NQZBTDCJSA-N	439.508	3.491	30	40	IGEB	
COc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)cc(Br)c1OCc1ccccc1	6144044	WSFAGXMIOLKLHN-UFFVCSGVSA-N	444.289	3.269	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccc(F)cc3)C3CC3)CC2)cc1	9415151	BSELCIFDJFKUCV-UHFFFAOYSA-N	441.528	3.289	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@]12C(=O)Nc1ccccc12	10339261	QJXYDSJJQOBMOD-SFDCACGMSA-N	436.489	3.102	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2Cc2cccnc2)cc1	13733677	RLOQTYGZTNNTQS-OAQYLSRUSA-N	432.480	3.219	30	40	IGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	15894444	XWWZNORSVQBVRM-MFHOCOOASA-N	442.562	3.123	30	40	IGEB	
C=CCn1c(SCc2coc(-c3cccc(F)c3)n2)nnc1[C@@H]1CCS(=O)(=O)C1	26112987	RTQXFVRJYMRRKB-CQSZACIVSA-N	434.518	3.453	30	40	IGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Br)s1	34863171	HCIAZTLXRHHMLB-UHFFFAOYSA-N	428.333	3.234	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@@H](CC(C)C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	100118983	AAPFVZOGMOQGDV-IQZMFCRQSA-N	443.547	3.234	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccs2)/C1=C(O)/C=C/c1ccco1	102708011	DDVVKUUTRNNUGI-FGBDSKPWSA-N	428.510	3.041	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(C)C)cc1	104161115	DHTHUQZIYHIDJW-HOGKFDNTSA-N	438.524	3.386	30	40	IGEB	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12	105492283	UHFSGFDEMVYYRX-JBGAWVPVSA-N	443.547	3.171	30	40	IGEB	biogenic,in-vitro
COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C)cc1	2429082	VDHRLCXOPVRTKL-AFUMVMLFSA-N	426.480	3.440	30	40	IGEB	
N#Cc1c(COC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cn2ccccc12	12852447	ZPEBEIYZZCJAOH-UHFFFAOYSA-N	441.484	3.094	30	40	IGEB	
Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3)n(-c3ccccc3)c2=O)cc1	13661684	MCNWGJVARGFLGS-JIPKOMPFSA-N	437.524	3.349	30	40	IGEB	
COCC/N=c1\scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1ccc(O)c(OC)c1	20791153	MBUPFDBGDXFZCA-LOUHGFCVSA-N	441.509	3.131	30	40	IGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1	100982583	VVYZFRSKWWPRGY-DIQITFRJSA-N	433.420	3.154	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301915	NNTWBQMKOSSZPN-SBONIWPVSA-N	428.579	3.225	30	40	IGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102804783	DWKUBVPVVQZGMG-MOBKVPTQSA-N	445.475	3.166	30	40	IGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	408807961	PJSNPBYHRCVMJF-MHWRWJLKSA-N	440.839	3.123	30	40	IGEB	
COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl	409355178	CBIOAZOWULBVJP-JTQLQIEISA-N	436.251	3.231	30	40	IGEB	
CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	9489352	SOUXXVSIWXZFKF-IBGZPJMESA-N	437.540	3.464	30	40	IGEB	
CC(C)(C)NC(=O)CCN(/N=C/C=C/c1ccccc1)C1=NS(=O)(=O)c2ccccc21	9851328	SBPNIOZLNFIJAB-FHVNQGANSA-N	438.553	3.442	30	40	IGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1	13687988	YVKNJUDRXZEDRV-HXUWFJFHSA-N	436.443	3.094	30	40	IGEB	
COc1ccc(N(/C(N)=N/c2nc(C)cc(C)n2)S(=O)(=O)c2ccc(C)cc2)cc1	15952611	NGHXVDYCICYXRX-UHFFFAOYSA-N	425.514	3.252	30	40	IGEB	
O=C1/C(=C/c2cccnc2)Oc2c1ccc(O)c2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	20761186	OPHZVWIREZHWFL-QQEGSGONSA-N	441.487	3.184	30	40	IGEB	biogenic
CC[C@H](C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1	32808762	AQOAUFRXCHYZRC-OAQYLSRUSA-N	449.946	3.161	30	40	IGEB	
N#Cc1cccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccccc4)[C@@H]3CO)cc2)c1	72321119	LLOCUTRUUMYZSP-ILBGXUMGSA-N	441.487	3.272	30	40	IGEB	biogenic,in-vitro
C=CCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21	100874860	APSGDDFEJDWEKV-XDOYNYLZSA-N	431.539	3.065	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccccc2Cl)cc1	102889907	PZECXBNSDYFXPW-NHFXJNLRSA-N	445.899	3.169	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9069666	DCZKVXXHJJRAOR-NHFXJNLRSA-N	426.538	3.201	30	40	IGEB	
COc1cccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9448960	QPZSUMJJOKXITO-ZSBAHVMLSA-N	436.599	3.263	30	40	IGEB	
N#C[C@@]1(C(N)=O)[C@@H](c2cccnc2)[C@H](C(=O)c2ccccc2)N2c3ccc(F)cc3C=C[C@@H]21	12375859	VKWRUYWKUGSXHS-VUMQFKOGSA-N	438.462	3.467	30	40	IGEB	
COC1(OC)[C@H](/C=C\c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC	17241778	UHQVHKNFNDMQKB-DBAVXQNWSA-N	443.521	3.044	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(O)c(OC)c2)cc1	19153191	BXZPWPOCKFPHRO-LAUBAEHRSA-N	439.464	3.167	30	40	IGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20263639	SVNDIBLPTQOALQ-QHCPKHFHSA-N	448.519	3.162	30	40	IGEB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C=C34)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1	32598032	HWFHMXSPJRXTPH-JJDYNZOASA-N	443.937	3.233	30	40	IGEB	
CCc1c(C(=O)N2CCN(c3nnc(C)c(C)c3C#N)CC2)cnn1-c1cccc(Cl)c1	58440926	DFUNUYGHXZFOFP-UHFFFAOYSA-N	449.946	3.329	30	40	IGEB	
C=CCN1CCN(C(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)CC1	67262368	IUXFYZTTZXILFK-UHFFFAOYSA-N	433.556	3.007	30	40	IGEB	
Cc1c(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)c(O)n2c(nc3ccccc32)c1C#N	100282124	RATHPSPJCHDJFH-MHWRWJLKSA-N	443.850	3.488	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccn2)cc1	101288091	LWBUDMLXVUYDLN-MOBKVPTQSA-N	435.524	3.410	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	409405114	GJKJQNSWZGWNTG-LATRNWQMSA-N	434.452	3.152	30	40	IGEB	
CC[C@H](C)N(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCS(=O)(=O)C1	10278784	OZWNJJHHYNUFTL-UWJYYQICSA-N	426.538	3.418	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1	17138999	NGEIFIZPKRAUIH-OAQYLSRUSA-N	441.480	3.246	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)c(C(=O)OCC)s2)cc1	17297442	HWIASIKRZHZUKF-UHFFFAOYSA-N	449.554	3.243	30	40	IGEB	
CCCC(=O)O[C@@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118913359	BMCQMVFGOVHVNG-PCNMPJRBSA-N	432.557	3.133	30	40	IGEB	
N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1	409145719	PLTXGHWMLUKNJB-DEDYPNTBSA-N	448.504	3.070	30	40	IGEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCN(c2ccccc2)CC1)OCCO3	1355085	SMSQTPJDUBCVHI-UHFFFAOYSA-N	446.532	3.319	30	40	IGEB	
COc1cccc(/C=C2/SC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)c1O	1636591	CLNIRWFKRUWELS-WZJDZZSVSA-N	439.470	3.288	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCC)c1	4194225	FPNNMCBFQCCFTR-YHJVDBJQSA-N	427.497	3.261	30	40	IGEB	
O=C(CO/N=C/c1cccc(Oc2ccccc2)c1)N1CCN(C(=O)c2ccco2)CC1	9634792	AJYDHTRCAHPPQT-KOEQRZSOSA-N	433.464	3.407	30	40	IGEB	
Oc1ccc(/C=N/Nc2nnc(N/N=C/c3ccc(O)cc3O)c3ccccc23)c(O)c1	17418639	KHMFQNBWCPWXQN-ASIDMNOUSA-N	430.424	3.344	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(OC)c(OC)c1	20219556	LWRQORWTEIRUAD-NRFANRHFSA-N	439.512	3.019	30	40	IGEB	
C=CCn1c(SCc2nnc3n(C)c(=O)c4ccccc4n23)nnc1-c1ccccc1	22036981	YUAUXKYBIFIZJF-UHFFFAOYSA-N	429.509	3.318	30	40	IGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147603	WXHPJMAMPTXLMV-AREMUKBSSA-N	447.535	3.046	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)c1	32506126	KOFWYFNSHUOUPA-LPDJZZSPSA-N	428.579	3.456	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)cc1	32508111	JELWAADKQZAIKS-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
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	36496916	RGGRYYMGMOCEKP-JHLNNYSKSA-N	432.561	3.274	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(S(C)(=O)=O)ccc21	100875488	CFODUBYCAQWBRD-VZCXRCSSSA-N	427.532	3.090	30	40	IGEB	
Cc1ccccc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101312059	JOSPXBCETIMAHW-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	102664682	DVKWCCFZAXRHPU-YMYHBSLRSA-N	432.542	3.450	30	40	IGEB	
O=C(COc1ccc(/C=N\c2ccc3c(c2)OCO3)cc1Br)N1CCOCC1	409375348	JJKVUXKDIRBACS-JJFYIABZSA-N	447.285	3.166	30	40	IGEB	
C=CCn1c(S[C@H](Cc2ccc(F)cc2)C(N)=O)nc2sc3c(c2c1=O)CCC3	571797325	OLBRPTQAPGTDNW-MRXNPFEDSA-N	429.542	3.461	30	40	IGEB	
O=C1Sc2ccc(S(=O)(=O)OCCN3C(=O)c4ccccc4C3=O)c3cccc1c23	8833982	XXTVEGNRVZTWDT-UHFFFAOYSA-N	439.470	3.087	30	40	IGEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1	9059178	MSAPOKMVDDAYDA-CPUXBYDOSA-N	440.525	3.434	30	40	IGEB	
C=CCN1C[C@H](C(=O)N2CCCC[C@H]2c2cc3nc(CC)cc(C(F)(F)F)n3n2)CC1=O	12230204	PZVMPQPYPPHZHR-PBHICJAKSA-N	449.477	3.399	30	40	IGEB	
N#CCc1ccc(OC[C@H](O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1	22935208	SFVQUXKJSGQENW-OAQYLSRUSA-N	433.474	3.329	30	40	IGEB	
COc1cc(OC)cc(C(=O)N[C@@H](C(=O)OCc2cn3ccccc3c2C#N)C(C)C)c1	32682325	VDPTYGJZIGJJMP-JOCHJYFZSA-N	435.480	3.326	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1	102878443	VAZIDMYUWUJWBY-NYSCORLISA-N	436.508	3.144	30	40	IGEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1	220237089	OGFKHMMGYOSPLH-HNNXBMFYSA-N	434.514	3.062	30	40	IGEB	
N#CCCn1cc(C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c2ccccc21	9207578	SCAZFNMWPGXKCT-UHFFFAOYSA-N	432.480	3.419	30	40	IGEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	9280114	BRMOGWKRLLNDMX-GROYHEBESA-N	430.800	3.145	30	40	IGEB	
CCOc1ccc(-n2c(=O)[nH]c(O)c(C(=O)/C=C/c3ccc(N(CC)CC)cc3)c2=O)cc1	9383276	SPMRYQDYZRHBOB-CXUHLZMHSA-N	449.507	3.372	30	40	IGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1	16736543	LXQXGAVRELDAKH-ZWPAVUJESA-N	436.483	3.136	30	40	IGEB	
Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)N3CCc4ccccc4C3)cc2)c(=O)c1C#N	21354765	PNZDFTVDPDNUAF-UHFFFAOYSA-N	440.503	3.174	30	40	IGEB	
CC(=O)c1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(OCC#N)cc34)CC2)cc1	40268728	FBDOSNCWISYLNX-HSZRJFAPSA-N	432.480	3.221	30	40	IGEB	
Cc1cc(C)nc(-n2nc(C)c(CC(=O)N[C@@H](C#N)c3cnn(-c4ccccc4)c3)c2C)n1	89600713	DBQXTBYWSSLRDL-QFIPXVFZSA-N	440.511	3.005	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1OC	102864065	FNMBVHZPEGSWKX-JBCNATCCSA-N	431.448	3.116	30	40	IGEB	
COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCC(=O)O	409130020	LQXUEJARFQOIMB-SXGWCWSVSA-N	446.868	3.212	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC	409210490	KMEWVNWZOOGASJ-RGEXLXHISA-N	428.510	3.146	30	40	IGEB	
COc1ccc(-c2n[nH]c(=S)n2/N=C\c2cc(OC)c(OC(C)=O)c(OC)c2)cc1	1819054	VDFHIHGZGBPMOH-NHDPSOOVSA-N	428.470	3.441	30	40	IGEB	
CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc4c(c3)OCCO4)NC2=O)cc1	2623727	BEEYASKHOMMFSA-IBGZPJMESA-N	441.509	3.495	30	40	IGEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c(C#N)c1C	10165914	PAHXOMWGYRZQCF-CHWSQXEVSA-N	433.555	3.287	30	40	IGEB	
Cn1c(=O)c2c(-c3cccc(Br)c3)n(-c3cccc(C#N)c3)cc2n(C)c1=O	15109371	MLTJQPANCDFHQQ-UHFFFAOYSA-N	435.281	3.329	30	40	IGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cnc(Cl)c(Cl)c2)cc1	40134756	ULLUGEVRDAXEBP-JCMHNJIXSA-N	427.313	3.454	30	40	IGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)c1	58166349	PVPRWQKUXQCXGQ-UHFFFAOYSA-N	447.944	3.293	30	40	IGEB	
Cc1noc(-c2ccccc2C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)n1	78877024	OFZRHPCFKRXGGS-PLRJNAJWSA-N	439.497	3.110	30	40	IGEB	
CC(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	3882060	PHEOVVDXTQVHAZ-XDANTLIUSA-N	444.568	3.155	30	40	IGEB	in-man
CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1	6512721	RGODWLGGDDSAOL-MAVBTGMRSA-N	427.526	3.362	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)c1OC	8743981	ZOBWJZAZRPBELF-SELCWUDQSA-N	430.526	3.139	30	40	IGEB	
COc1ccc(-c2cc(C(=O)Nc3cccc(C#N)c3)nn2[C@@H]2CCS(=O)(=O)C2)cc1	11996898	ZTXKXYVTCCXUSI-GOSISDBHSA-N	436.493	3.042	30	40	IGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccccc2F)CC1	61997027	NTIBRLUAJIGIPI-MOWNWVOXSA-N	428.548	3.475	30	40	IGEB	biogenic
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC	102712967	JLOLCEPGXOIBSX-JBCNATCCSA-N	425.481	3.470	30	40	IGEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)c1	220217850	BIFCEADQWUOESO-OAHLLOKOSA-N	434.514	3.062	30	40	IGEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1	220391206	IQBHASUJZVKSRJ-OAHLLOKOSA-N	433.486	3.261	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(C(=O)O)cc1	409406833	RGYVDEAUOKCIBZ-YHDSQAASSA-N	446.459	3.113	30	40	IGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3cccnc3)C[C@H]1C)C2=O	604404084	BYJFSRHRHCELIB-IPQOISQHSA-N	428.872	3.349	30	40	IGEB	biogenic
Cc1csc([C@H](C#N)C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)n1	9254111	RBIIMYLRIZENNA-GFCCVEGCSA-N	440.432	3.294	30	40	IGEB	
N#CCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1	12790137	RFOREBHBFGNDQT-UHFFFAOYSA-N	449.536	3.362	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1	32501590	ICPXRAJTXHNOFG-HDLZPDMHSA-N	446.569	3.016	30	40	IGEB	
N#C[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)NC12CCCC2	95483270	GBYPIHNNMMYBDO-JOCHJYFZSA-N	427.552	3.332	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102726647	XVVRBSFGUPPEHF-MOBKVPTQSA-N	438.524	3.466	30	40	IGEB	
C=CCOc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	4962572	NXZNVRLVACCXMF-GOSISDBHSA-N	425.481	3.428	30	40	IGEB	
C=CCNC(=O)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1	9118376	HBPXBEMXDCWFSV-OAHLLOKOSA-N	446.552	3.057	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1OCC	9177665	LDWZDGNRGPFZQT-YDJIHCHBSA-N	428.485	3.060	30	40	IGEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4OC)nc3C#N)CC2)cc1OC	12418488	UUNAXPRSTXNXSL-UHFFFAOYSA-N	448.479	3.201	30	40	IGEB	
C/N=C1\S[C@H](CC(=O)Nc2cccc(C(C)=O)c2)C(=O)N1/N=C/c1cccc(F)c1	16043808	VEZXMHQSWZDLLI-WGFJYEMSSA-N	426.473	3.321	30	40	IGEB	
CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=C(\O)[C@H](C)N1CCC2(CC1)OCCO2	82059017	WKMOITBATSCTEV-AWEZNQCLSA-N	431.489	3.169	30	40	IGEB	
COc1cc2c(cc1OC)CC(=O)N(C/C(O)=N/c1nc(-c3ccccc3OC)n[nH]1)C=C2	95477687	PRFXJGNAMZTPHA-UHFFFAOYSA-N	449.467	3.141	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101306550	TYLCTUUIYHZJGF-SCQYRGFBSA-N	434.970	3.180	30	40	IGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1	102528300	QCBDFFOWWRGMFN-OBVHCKHUSA-N	436.487	3.155	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1cccs1	102646848	SWNOCRSUEBJXHO-LFVOPCPISA-N	430.501	3.031	30	40	IGEB	
CCOc1cc(/C=C2/SC(=Nc3ccccc3Cl)NC2=O)ccc1OCC(N)=O	409208033	AKSYSBFCOYUKRF-LICLKQGHSA-N	431.901	3.494	30	40	IGEB	
FC(F)(F)COCCOC(OCCOCC(F)(F)F)OCCOCC(F)(F)F	1083807061	XMHMNTRIAZBZAE-UHFFFAOYSA-N	442.271	3.057	30	40	IGEB	
CCOC(=O)c1ccc(N2C(=O)C(Nc3ccc(C)cc3)=C([n+]3ccccc3)C2=O)cc1	2388185	QLXXHEUNIJWBBG-UHFFFAOYSA-O	428.468	3.313	30	40	IGEB	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(OC)c(OC)c1	2424802	BVXSTFUIGRVUPL-LGJNPRDNSA-N	440.463	3.380	30	40	IGEB	
N/C(=N\OC(=O)COc1ccc(Br)cc1)c1ccc(Br)cc1	8768000	OBXXMPQSCUEGJK-UHFFFAOYSA-N	428.080	3.454	30	40	IGEB	
CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)CC2=O)cc1	9125333	SLSLEZFUGQWZLV-INIZCTEOSA-N	425.872	3.309	30	40	IGEB	
COc1ccccc1N1CCN([C@@H](c2ccc(C#N)cc2)c2nnnn2C(C)(C)C)CC1	13561758	IMBBTCVFZFKQFP-QFIPXVFZSA-N	431.544	3.220	30	40	IGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102501985	AOBVSKMORSBCRR-SASZOBLLSA-N	427.478	3.135	30	40	IGEB	
CCOC(=O)COc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409298287	WGPJATFNXVSAKW-UHFFFAOYSA-N	444.285	3.292	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc12	3590560	IUHISVBCGFMCCP-UHFFFAOYSA-N	427.436	3.239	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1	9354182	OAGOEOHMPOPIJV-HOGKFDNTSA-N	436.508	3.140	30	40	IGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc3C2=O)cc1	12881584	GNLFRONJKXMUMA-POJBONIESA-N	439.464	3.306	30	40	IGEB	biogenic
O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	21351941	PSGKZWCEEVXCNW-NTEUORMPSA-N	442.497	3.498	30	40	IGEB	
CC(=O)OC[C@@]12[C@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1	49022525	CNIWQELMLPUFOS-KTEBDBSDSA-N	434.529	3.358	30	40	IGEB	biogenic,in-vitro
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	101317327	NEGZNXYYZBCJGG-JFOZHCFESA-N	438.933	3.323	30	40	IGEB	
Cc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408536965	UECBKJYLZSXQNE-HNNXBMFYSA-N	447.232	3.201	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1	409330113	IUWHJMMCGPZYEU-UHFFFAOYSA-N	437.525	3.134	30	40	IGEB	
N#Cc1ccc([C@H](Sc2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)C(N)=O)cc1	609648945	IGHVDBDWWMMPJW-INIZCTEOSA-N	436.884	3.365	30	40	IGEB	
COc1cc(OC)c(OC)cc1/C=N/N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O	3424952	BEONALIITHESEB-FOKLQQMPSA-N	435.392	3.404	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1	19927862	DRCSYXVNQMIMIC-OAQYLSRUSA-N	442.462	3.265	30	40	IGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1	20193216	YLSJBVUFVTXELV-FQEVSTJZSA-N	442.899	3.251	30	40	IGEB	
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)Nc1ccc2c(c1)OCO2	24344373	VOHRTSUDWWIYMO-UHFFFAOYSA-N	447.476	3.247	30	40	IGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1	33936475	FYFMUFLWXPWPAH-MJWYBRSISA-N	445.487	3.018	30	40	IGEB	
CCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(C(C)(C)C)cc3)CC2=O)CC1	100428801	UGHWHSREBIQIHZ-UHFFFAOYSA-N	439.600	3.027	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1	102579751	MHWAPMNQZFOBEY-MRPLLJTBSA-N	429.479	3.488	30	40	IGEB	
Cc1ccc(NC(=O)COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2)cc1	409355351	KCYIYQOKBVXJBV-UHFFFAOYSA-N	428.448	3.310	30	40	IGEB	
C=CCn1c(S[C@@H](Cc2ccc(F)cc2)C(N)=O)nc2sc3c(c2c1=O)CCC3	571797312	OLBRPTQAPGTDNW-INIZCTEOSA-N	429.542	3.461	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1)c1cc2ccccc2o1	8835673	YJRDYXNXPWPUGY-NRFANRHFSA-N	436.464	3.326	30	40	IGEB	
O=C(COc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	9447467	DWWXGYLQGHMSGU-WFJJUKAGSA-N	436.942	3.020	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)ccc2O1	13127177	XEYQQLDFDXCYJJ-BTYIYWSLSA-N	433.464	3.468	30	40	IGEB	
C[C@H]1CCc2ccccc2N1CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	30595408	VSJZAQKULCSXMN-KRWDZBQOSA-N	431.496	3.296	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)c1	32502924	FZWOLPGDACTWRM-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299224	CTKMAAWMUCIHRG-FBILQTODSA-N	438.933	3.323	30	40	IGEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(OC(C)C)cc1	102737282	DCGJEYIJBRMXFR-MRJHHRETSA-N	440.544	3.187	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OC	409064152	BURGKMZMWNPUOH-CPNJWEJPSA-N	436.464	3.497	30	40	IGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)c1	8904492	IWDNHFKRGIXOHM-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
C=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nc2cc(Cl)ccc2c1=O	9085495	TUGOBDQWAPXKOA-UHFFFAOYSA-N	427.913	3.214	30	40	IGEB	
CCOC(=O)C1=C(C)Nc2c(C#N)c(N3CCOCC3)nn2[C@H]1c1ccc(Cl)cc1	9670823	WXTZRSAKBIZEDS-SFHVURJKSA-N	427.892	3.097	30	40	IGEB	
O=C(Cn1cc(/C=N\c2ccc(N3CCOCC3)cc2)c2ccccc21)N1CCOCC1	12363145	ARVUGRXSNSLBKN-ONUIUJJFSA-N	432.524	3.087	30	40	IGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2	17144443	QTNVHQKPXWIPNU-NRFANRHFSA-N	443.503	3.228	30	40	IGEB	
Cc1ccc([C@@H]2C3=C(Nc4[nH]c(N5CCOCC5)nc(=O)c42)c2ccccc2C3=O)cc1	40382617	XQROPGSOBPPPJV-GOSISDBHSA-N	426.476	3.080	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)OCC	408786997	PMGVAGYAVBYEAK-XSFVSMFZSA-N	448.475	3.332	30	40	IGEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccc(O)cc2)NC1=O)Nc1ccc(Br)cc1	8741872	KFQSBPQAXMNZLL-IXJMWADBSA-N	447.314	3.105	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccc2c(c1)OCO2	9290035	ROZYKCRHYBLYNP-UHFFFAOYSA-N	430.515	3.005	30	40	IGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1	12558005	BTFAVALSCNXQPY-UZLBHIALSA-N	438.619	3.181	30	40	IGEB	
O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1	13074222	QGGWVUTUDOADJN-UHFFFAOYSA-N	443.497	3.016	30	40	IGEB	
COc1ccc(/C=C/C(=O)c2c(O)[nH]c(=O)n(CCC3=CCCCC3)c2=O)c(OC)c1	17015499	SMPLARQGSHZJOF-PKNBQFBNSA-N	426.469	3.046	30	40	IGEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccn(C)n2)C1	19290906	MEQUORGMYYDOIJ-AREMUKBSSA-N	443.551	3.249	30	40	IGEB	
COc1ccc(NC(=O)CO/N=C/C(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1	20857717	PUZWQDGKFFPFAH-AUEPDCJTSA-N	425.363	3.302	30	40	IGEB	
O=C(CSc1n[nH]c(N/N=C/c2cc(Cl)ccc2O)n1)c1ccc2c(c1)OCO2	36610928	BYEDDRLQWPZUNN-IFRROFPPSA-N	431.861	3.313	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306138	ACQXCZXEOMESSX-ZWTLYLSISA-N	438.933	3.323	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OCC)c1	101316028	FPNNMCBFQCCFTR-CFSSXQINSA-N	427.497	3.261	30	40	IGEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102891265	MPVIPBYOSXDSBQ-JBCNATCCSA-N	433.416	3.378	30	40	IGEB	
COc1cc(CN(C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C2CC2)ccc1O	508630133	LXDXONXQICAXHF-HXUWFJFHSA-N	434.496	3.142	30	40	IGEB	
O=C1O[C@H](C[N+]2(Cc3ccc([N+](=O)[O-])o3)CCCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1	4722211	CFHDOHIVNHALCZ-OBLBUWMUSA-N	448.412	3.045	30	40	IGEB	
COc1ccc(/C(C)=N\N=C2\NC(=O)C[C@H](C(=O)Nc3ccccc3F)S2)cc1F	9059203	KOMCZOMAFKESGC-LDJYGULRSA-N	432.452	3.314	30	40	IGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)c2ccccc21	9556957	CLRUTHLCACBBNM-VWLOTQADSA-N	434.492	3.131	30	40	IGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1	10986328	PSDXMOLEBXYZTJ-UHFFFAOYSA-N	440.550	3.060	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\S(=O)(=O)c1cccs1	11859825	VJPJYPMQIVRBAQ-DPHDRGAJSA-N	437.568	3.094	30	40	IGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1	14943810	SSKVTBHYWJLZNR-GGUMNFRJSA-N	449.503	3.497	30	40	IGEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2cnccn2)C1	19015850	TURANJGILZJHPC-SANMLTNESA-N	441.535	3.306	30	40	IGEB	
COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCN(C)CC3)c3ccccc23)cc1	19901302	YAZNRJMYUBQGGZ-FQTAANOTSA-N	433.552	3.154	30	40	IGEB	
N#C[C@@]1(C(N)=O)[C@H](c2cccnc2)[C@H](C(=O)c2ccccc2)N2c3ccc(F)cc3C=C[C@@H]21	33821839	VKWRUYWKUGSXHS-FCBCXNLDSA-N	438.462	3.467	30	40	IGEB	
CN(C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)c1ccc(C#N)cc1	78899466	JWERAFMFQIDCMN-UHFFFAOYSA-N	426.270	3.360	30	40	IGEB	
COc1cc(OC)c(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310186	XZAFSOGSPXWRSD-RYCSHZHPSA-N	446.978	3.005	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)s1	225882058	PWCWBAHHLZVKIX-ZDUSSCGKSA-N	430.552	3.139	30	40	IGEB	
C=CCN1CCN(C(=O)[C@@H](C)N2CCCC2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	257302869	SESYVLMXNLCXRV-YKSBVNFPSA-N	432.568	3.001	30	40	IGEB	
CCOCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccccc1	408961182	BFXFYYSHEXSQDJ-NSMWAFFQSA-N	425.510	3.191	30	40	IGEB	
COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(CC(=O)OC)NC(=O)OC	584578430	LUGLMVDAWFTTOU-UHFFFAOYSA-N	445.497	3.372	30	40	IGEB	
Cc1ccc(S(=O)(=O)NCCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1C	14167902	VSLNUZXHOGUOGK-UHFFFAOYSA-N	438.471	3.159	30	40	IGEB	
C=CCc1c(OCC(=O)Nc2cccc(NC(C)=O)c2)ccc2nc3n(c(=O)c12)CCC3	20761243	VSYFKEKQHFPSNF-UHFFFAOYSA-N	432.480	3.047	30	40	IGEB	biogenic
C[C@@H]1CCc2ccccc2N1CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	30595405	VSJZAQKULCSXMN-QGZVFWFLSA-N	431.496	3.296	30	40	IGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(Cl)c2c(c1)OCCCO2	36442641	NYKZSTXSXGFZDV-UHFFFAOYSA-N	449.916	3.224	30	40	IGEB	
COc1ccc(CN(c2cnn(C)c2)S(=O)(=O)c2ccc(C#N)c(Cl)c2)c(OC)c1	78967277	AZGHTUDBCYRFFS-UHFFFAOYSA-N	446.916	3.358	30	40	IGEB	
NC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1	100253495	ZNSVGYQTWKGMAU-YDYQWRGPSA-N	437.521	3.334	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCCN(C)C)cc1	102749587	ZWUUOOVHAJHLDP-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
COc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)Nc1cccc(C)c1	409349203	UUXXSHPEXZHNDE-FBHDLOMBSA-N	429.523	3.215	30	40	IGEB	
CC1(C)OB(c2cnn(CC3CCN(C(=O)OCc4ccccc4)CC3)c2)OC1(C)C	575442766	XYDNQVBLKDVDLO-UHFFFAOYSA-N	425.338	3.231	30	40	IGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4c(F)cccc4F)n(C(C)C)c3nc12	9463212	XMXBZQARRVSNDW-VFCFBJKWSA-N	433.418	3.430	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](CC)C(=O)NCc3ccccc3)nnc12	11246936	KAHHHLAFLUAGCC-LJQANCHMSA-N	433.537	3.417	30	40	IGEB	
C=CCn1c(C)cc(C(=O)COC(=O)Cc2c(C)nc3nc(SC)nn3c2C)c1C	19614648	UBCBZQUZYQPKLZ-UHFFFAOYSA-N	427.530	3.036	30	40	IGEB	
N#CCC(=O)Nc1ccc(C(=O)OCc2cc3c(cc2Br)OCCO3)cc1	21371362	WMIMNBAKRMMYCZ-UHFFFAOYSA-N	431.242	3.429	30	40	IGEB	
COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)c1	22607069	OJLCAFVCTGNRSO-LJQANCHMSA-N	436.512	3.342	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32635131	LGSZJGNNXVBJIU-KRGDBVFUSA-N	431.377	3.241	30	40	IGEB	
Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c(C)n1-c1ccccn1	40116386	ZILYMLHIRFGRDX-XMMPIXPASA-N	427.464	3.011	30	40	IGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccccc1	101219123	XIDLOKKDDDXYCD-MLSMKVKPSA-N	443.550	3.199	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)c1OC	102740245	MRSDZZZNIUTPFP-JBCNATCCSA-N	449.507	3.168	30	40	IGEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NCc2ccco2)C1=O	409208643	DDYNGDHIFSLJBE-YVLHZVERSA-N	430.869	3.298	30	40	IGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OCC)c1O	409211031	LVIKSRIFDWSQPI-WOJGMQOQSA-N	439.443	3.190	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409343682	FVGKLEKAIVDBFI-CQSZACIVSA-N	442.570	3.451	30	40	IGEB	
C=CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1	3339098	WPNPSQOKSMVMOO-UHFFFAOYSA-N	426.460	3.241	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	8987963	UPRYRKUHEYLXGP-IBGZPJMESA-N	445.468	3.229	30	40	IGEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1	9008164	WVUVWUXQUMLQNS-FQEVSTJZSA-N	442.537	3.057	30	40	IGEB	
CCOC(=O)[C@@H]1C/C(=N/OS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)c(OC)c2C1	17063958	DJULLQZLGGXHEN-BXPXOOBPSA-N	447.509	3.247	30	40	IGEB	
COc1ccc(C(=O)NC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1	27573077	LJEYECFHVVJWGP-UHFFFAOYSA-N	448.500	3.311	30	40	IGEB	
N#Cc1c(CCCNC(=O)CSc2ccc(F)cc2)nn(-c2ccc(F)cc2)c1N	31118962	CHUAQBKSAWYAKM-UHFFFAOYSA-N	427.480	3.445	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32635003	RYVCUHKWXFSFHT-MDJUJSTASA-N	449.367	3.236	30	40	IGEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(S(=O)(=O)Nc3ccccc3C#N)cc2)C1	95977812	OKOCTARLYBYCRT-HZPDHXFCSA-N	433.555	3.026	30	40	IGEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCCN12	100206600	JNHADTJUPUDAGI-ZUVQJFRASA-N	427.504	3.088	30	40	IGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1	101219127	QOGIVONODYDXGI-QCLNCQLRSA-N	443.550	3.199	30	40	IGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c1	101314026	CBFURERUSAOGSM-ZHHPLPSFSA-N	448.519	3.005	30	40	IGEB	
CCOC(=O)C[C@H](NC(=O)c1sc2nc(N)c(C#N)cc2c1N)c1ccccc1Cl	215762568	MWVIVFSWSPWLQL-AWEZNQCLSA-N	443.916	3.410	30	40	IGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1	9041275	FZNJLXJDJVPXDX-NHFXJNLRSA-N	444.915	3.341	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(O)c3)ccc2O1	9313144	DFWZAZBAQUKKKJ-NYHFZMIOSA-N	436.508	3.246	30	40	IGEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	9580817	AFXGFICXEYNRNO-XZHYIPMRSA-N	436.942	3.020	30	40	IGEB	
N#Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1	14107029	GDQNMIHXAUTXRO-OAHLLOKOSA-N	448.342	3.360	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCOC)cc1OC	102506798	NPWVEWPJILKDRU-YDJIHCHBSA-N	429.469	3.454	30	40	IGEB	
CCSC1(SCC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(OC)c(OC)c3OC)[C@@]12C#N	102977139	JQPWBOSVYPFINP-NZSAHSFTSA-N	432.571	3.360	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)s1	224538709	YXIFDKQQWKJCCU-UHFFFAOYSA-N	426.589	3.344	30	40	IGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(C)(C)C	409360470	QIOODHATUTVZPB-UHFFFAOYSA-N	426.429	3.326	30	40	IGEB	
NC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl	1531383350	GJQQOLJQTLNSFV-LGJNPRDNSA-N	432.867	3.463	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCC)c1	816121	FPNNMCBFQCCFTR-MJWYBRSISA-N	427.497	3.261	30	40	IGEB	
CCOC(=O)c1c(N)sc(C(=O)NC)c1CSc1nc2ccccc2n1CCC#N	9630381	JEAZIMSOWWZVJR-UHFFFAOYSA-N	443.554	3.422	30	40	IGEB	
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c([nH]c3ccccc32)c1=O	16890302	MOPVYHXFJOGHFN-UHFFFAOYSA-N	448.504	3.201	30	40	IGEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)COc1ccc2c(c1)CCC(=O)N2	29015548	LWRVIFGVJUIHPM-UHFFFAOYSA-N	448.928	3.423	30	40	IGEB	
C=CCOC(=O)c1sc(/N=C(\O)C2=C(c3ccccc3)S(=O)(=O)CCO2)nc1C	31811000	QWZPDNWMLWVWJQ-UHFFFAOYSA-N	434.495	3.196	30	40	IGEB	
OC[C@@H](O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100095470	XYEQEZYFDSQCMY-RXMQYKEDSA-N	438.180	3.485	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	9510597	YWWNLTPTZDTSEL-HYLQGWQCSA-N	440.999	3.241	30	40	IGEB	
C[C@@H](C(=O)Nc1sccc1C#N)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	9578746	WJTSCJCKWUWIIV-ZDUSSCGKSA-N	426.498	3.026	30	40	IGEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1OC	12418734	BKUMAGDBWPNILF-SOFGYWHQSA-N	434.452	3.289	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(C)cc1)S(C)(=O)=O	13686152	UQLNCRZGVWKRNV-FQEVSTJZSA-N	429.542	3.094	30	40	IGEB	
CCOc1c(C)cc(S(=O)(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1C	70922568	CGZQLDLNUNLUBU-UHFFFAOYSA-N	428.558	3.164	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1cccs1	100974408	QLPOGITVPBVMTK-QYYFVPBESA-N	436.536	3.310	30	40	IGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl)C1CC1	101060626	KROTXHSGEACMDF-WBWGMUNBSA-N	449.779	3.114	30	40	IGEB	
COc1ccc(CN2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318417	QIWFPZMUFVXVJK-QZDOXPCSSA-N	436.599	3.263	30	40	IGEB	
C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408563348	AGINWBHBQYABIW-STCFVSJZSA-N	435.480	3.315	30	40	IGEB	
CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(I)c1OCC#N	408821315	GCBZSHXKTQRZEK-WQLSENKSSA-N	444.250	3.258	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl)c1ccco1	9424648	HPDLCLUFXQWEBG-MRXNPFEDSA-N	426.252	3.174	30	40	IGEB	
C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccoc1C	9980515	YFHTZPYVJIKQOA-UHFFFAOYSA-N	437.481	3.348	30	40	IGEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(OC)c1O	18195758	KHFJCPHFJMJARK-LJQANCHMSA-N	433.464	3.453	30	40	IGEB	
N#Cc1c(CCCNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)n[nH]c1N	84544609	NSRMXTGVRDNUCZ-UHFFFAOYSA-N	425.496	3.138	30	40	IGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	102170129	RBGWQGNVIQGJKO-MOBKVPTQSA-N	437.540	3.490	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1	102884288	BJLXQHBNIQQMBE-LFVOPCPISA-N	429.856	3.179	30	40	IGEB	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](Cc4ccccc4)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12	252516560	UHFSGFDEMVYYRX-GKYRZQBGSA-N	443.547	3.171	30	40	IGEB	biogenic,in-vitro
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O	408805081	DISGLAILDUGNHE-FOWTUZBSSA-N	425.238	3.128	30	40	IGEB	
CS(=O)(=O)N[C@H]1c2cccc3cccc(c23)[C@@H]1Sc1nncn1/N=C/c1ccco1	2214559	OTYHPEOCRWDJCG-RCTBGBINSA-N	439.522	3.344	30	40	IGEB	
O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1	13040788	PYMIANMSPLBKMO-UHFFFAOYSA-N	443.497	3.016	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC	17160504	RERBDABYWOMYKR-FQEVSTJZSA-N	441.480	3.246	30	40	IGEB	
C=CCn1c(SCC(=O)NC2(C#N)CCCCC2)nnc1[C@H]1COc2ccccc2O1	22120686	AMFNYRHMABOIFF-GOSISDBHSA-N	439.541	3.411	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1	32508106	LNKNTNIXRUKPNA-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(CC)CC)ccc1O	9373009	QHAWQQIAIUHVBL-DEDYPNTBSA-N	436.490	3.176	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1	13095882	ROMXSHVTPLXZNQ-UHFFFAOYSA-N	435.311	3.200	30	40	IGEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc(F)c(Br)c2)c2ccccc21	18201206	XBGBOYJIUKFYKC-CYBMUJFWSA-N	440.228	3.130	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c(O)c1	20309742	AEEBTKMVFJGEMW-HXUWFJFHSA-N	428.460	3.070	30	40	IGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1	33834220	LWPJFHKWOYSMKW-RWEYRTKBSA-N	427.497	3.347	30	40	IGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cnn1-c1ccccc1	102497295	UETIOOKAHUOJLE-MRJHHRETSA-N	434.496	3.147	30	40	IGEB	
CN1CCCCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cn3ccccc3n2)cc1	102779559	KZFXFURNRUVETQ-GFMRDNFCSA-N	425.514	3.180	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OC	408726537	CABAWUNIOBNSPG-KPXZCJQESA-N	445.313	3.388	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)c(OC)c1	791440	AKSYAXHOPLHVNR-BLVKFPJESA-N	431.872	3.316	30	40	IGEB	
CSc1nc(C2CC2)cc(C(=O)OCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])c1C#N	10711310	BOYFWOUDSZLTHF-UHFFFAOYSA-N	430.417	3.395	30	40	IGEB	
N#C[C@H](/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1nc2ccccc2c(=O)[nH]1	12559809	SZYPUCCLIISOFX-ZRRMFLMDSA-N	434.502	3.470	30	40	IGEB	
COC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)CC1	13810123	AALMZVVDWXHCNH-SFHVURJKSA-N	435.528	3.075	30	40	IGEB	
CSc1cccc(NC(=S)NN/C(=N\S(=O)(=O)c2ccccc2)N2CCCC2)c1	17124353	OZDLTDOMQBXKDE-UHFFFAOYSA-N	449.627	3.040	30	40	IGEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N/C(=C\c3c[nH]c4ccccc34)C2=O)c(OC)c1	24843914	LUMOSJXOWDQOIU-UMUMUWHJSA-N	447.491	3.238	30	40	IGEB	
COc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)O)c(OC)c3)C(=O)N2C)cc1	100260749	RBCYPXNFBDMYBX-CXSMVCKMSA-N	428.466	3.401	30	40	IGEB	
CN1/C(=C2/S/C(=N\c3nnn[nH]3)N(CCc3ccccc3)C2=O)Sc2ccccc21	4089398	PHAIEPVFOUWINR-YJMJMZFLSA-N	435.538	3.417	30	40	IGEB	
CC(C)(C)P(=NC(=S)N/N=C/c1cccs1)(N1CCOCC1)N1CCOCC1	9144434	YIKSLJRGPNOUKD-XDJHFCHBSA-N	443.579	3.451	30	40	IGEB	
COCCNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N	12421299	YMQCNIAPFFIGCI-UHFFFAOYSA-N	438.509	3.019	30	40	IGEB	
Cc1cc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1Br	16741038	UKCZSPGUSQBVOM-AYGAQVIVSA-N	431.377	3.015	30	40	IGEB	
CC(C)c1ccc(OCc2nnc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n2N)cc1	22017525	LPVVMPVJYWJNRE-VFNWGFHPSA-N	430.578	3.229	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1	35401975	XAAPLXCXSJZFAP-ORPRQENYSA-N	427.497	3.261	30	40	IGEB	
C#CCOc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409355348	BOCCZGYRNDUSSF-UHFFFAOYSA-N	432.661	3.412	30	40	IGEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc2c(c1)OCO2	409402879	GLNPKJYLSGTJJS-WWLNLUSPSA-N	446.459	3.144	30	40	IGEB	
Cc1cc(C)n(-c2cc(OCC3CCN(c4nc5c(cc4C#N)CCC5)CC3)ncn2)n1	1775970809	RMYYMCREZCDZHS-UHFFFAOYSA-N	429.528	3.330	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)c(OC)c1	6498567	DAMPZXMEIMPCOM-HXUWFJFHSA-N	427.453	3.024	30	40	IGEB	biogenic
COc1cc(OC)cc(C(=O)/N=C2\SCCN2C(=O)c2cc(OC)cc(OC)c2)c1	8920566	UDURJJLYXPWIPQ-DQRAZIAOSA-N	430.482	3.106	30	40	IGEB	
COc1cccc(-c2nnn(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)n2)c1	9908931	NXPFVGHYKLJLLJ-UHFFFAOYSA-N	441.495	3.326	30	40	IGEB	
COCCN1COc2ccc3c(c2C1)O/C(=C\c1ccc(OC)c(OC)c1OC)C3=O	12442525	JHHUFHHHHBRKHK-ODLFYWEKSA-N	427.453	3.127	30	40	IGEB	biogenic
O=C1/C(=C/NCc2cccnc2)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21	20575800	BDXNESFZKSNAPE-PDGQHHTCSA-N	429.498	3.446	30	40	IGEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	222672691	TVZPMWPEXBLUOI-UHFFFAOYSA-N	446.525	3.208	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1Cl	226049457	PTBBOQCENQAUEC-MRXNPFEDSA-N	447.944	3.454	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1C	260752207	XTJCGHLAXZQYQM-SFHVURJKSA-N	427.526	3.305	30	40	IGEB	
COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(OC(C)=O)c(OC)c2[N+](=O)[O-])S1	408720816	DPLOSMORMJUNIM-YBEGLDIGSA-N	443.437	3.429	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)OC)ccc3Cl)o2)C(=O)NC1=S	408901671	AGDJPXYWJDRSJF-GXDHUFHOSA-N	430.869	3.199	30	40	IGEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	9488374	HTYNMUCPKWVZFS-DQBSXFRDSA-N	430.551	3.277	30	40	IGEB	
C=CCn1c(SCC(=O)NC2(C#N)CCCCC2)nnc1[C@@H]1COc2ccccc2O1	22120681	AMFNYRHMABOIFF-SFHVURJKSA-N	439.541	3.411	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc3c4c([nH]c23)CCCC4)CC1	30110793	SIZMPNNSEJSOOK-UHFFFAOYSA-N	448.548	3.065	30	40	IGEB	
CCOc1ccc(C(=O)O)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2	409210327	JKXZSYUQCVVWEO-UHFFFAOYSA-N	439.464	3.282	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N(Cc2ccc(F)cc2)C2CC2)CC1	9781973	MFCGASQCPHACAA-UHFFFAOYSA-N	441.528	3.289	30	40	IGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20229762	UKYWCNSMIBRMKO-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
C=CCN([C@H]1CCc2ccccc21)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	32916400	VZOJECOXFRFFJQ-QFIPXVFZSA-N	446.594	3.335	30	40	IGEB	
Cc1cc(=O)c(C(=O)N[C@](C)(C#N)CCOC(C)C)nn1-c1ccccc1C(F)(F)F	84072111	HWHAFCYXGNAOGI-FQEVSTJZSA-N	436.434	3.387	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1	103996716	MNUCRNKASQHMCW-IUOUCKIRSA-N	437.492	3.477	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1	9488021	FLJYEPFQIVKZHB-RCDICMHDSA-N	448.479	3.425	30	40	IGEB	
CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O)C1(C#N)CCCCC1	14111822	XVZLMZVTWHCGND-LJQANCHMSA-N	437.327	3.445	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccccc2F)cc1OC	18199091	JXZRHFQEQXYFML-LRTDBIEQSA-N	435.459	3.432	30	40	IGEB	
COc1ccc(/C=N/n2c(N/N=C\c3cccc([N+](=O)[O-])c3)nnc(C(C)(C)C)c2=O)cc1	32657343	IPMYYUGYWNGJRV-NQGGHMMCSA-N	449.471	3.181	30	40	IGEB	
COc1cc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2cc1OC	35289642	RUUQBZIMLXQEIT-UHFFFAOYSA-N	434.477	3.201	30	40	IGEB	
C=C(C)CN1C(=O)[C@]2(N[C@@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21	100162630	CKBGXXAFTSIZQL-OJHRKZRYSA-N	435.911	3.256	30	40	IGEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315418	YSKYGXACGDRDLS-YMYHBSLRSA-N	438.590	3.436	30	40	IGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1C	102504866	UWQMRMFEVZNIGW-OBVHCKHUSA-N	445.475	3.435	30	40	IGEB	
N#CCOc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409357375	IXGGMSYAUUKXPE-UHFFFAOYSA-N	433.649	3.303	30	40	IGEB	
N#C[C@@]1(F)CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2CCC(C(F)(F)F)CC2)C1	1521062930	LNEFCQRKKJRHKF-XXSPLJFUSA-N	428.434	3.040	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	716755	JEQZSBPOKPULDU-QGZVFWFLSA-N	431.485	3.203	30	40	IGEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1Cl	9273376	NDUAKGBXIMPKCI-WOOAAIBNSA-N	429.904	3.117	30	40	IGEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Br)ccc21	10058822	BDFIQHIGWPYRBX-NRFANRHFSA-N	444.281	3.214	30	40	IGEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C	16740984	SQCAAKKINWLAIW-VHLXVWNNSA-N	431.377	3.077	30	40	IGEB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O	22132934	JGUQRMCKCHCBLD-UHFFFAOYSA-N	436.493	3.276	30	40	IGEB	
O=S(=O)(NC[C@@H](COS(=O)(=O)c1ccccc1)Cc1ccccc1)c1ccccc1	85397280	MXOZGPIKQRRNGF-FQEVSTJZSA-N	445.562	3.229	30	40	IGEB	
C=CCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cc(S(N)(=O)=O)ccc21	100874753	DUXJSJCHJMISPX-OCEZQBILSA-N	433.942	3.330	30	40	IGEB	
COc1ccc(OC)c(/N=C2\SCCCN2C(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1	103028850	DDTMYDDOKYUTOT-HSVPNLAOSA-N	435.571	3.111	30	40	IGEB	
CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Br)cc1	226073365	QXDIHTZVNUOJEE-UHFFFAOYSA-N	436.331	3.164	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C(=O)NC1=S	408902610	OUBUPAGQWGLDJD-XDHOZWIPSA-N	446.488	3.411	30	40	IGEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccccc1Cl	9140352	BLOPBEVFBZTFDC-DEDYPNTBSA-N	438.893	3.105	30	40	IGEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N1	10232434	ZJPRCMOQKDTZKS-CQSZACIVSA-N	436.280	3.366	30	40	IGEB	
O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	13074306	ALSQVHOMWMIYMN-UHFFFAOYSA-N	441.962	3.392	30	40	IGEB	
CCOC(=O)[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1	34369901	VJWIBONSIXXNGR-UYAOXDASSA-N	447.509	3.043	30	40	IGEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(c2nc3ccccc3o2)CC1	70901152	LRILUMFIZPBJRI-UHFFFAOYSA-N	437.887	3.324	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nncs2)cc1OC	104222042	BEZFBOLCRQQFNO-DPEHCCBOSA-N	429.479	3.243	30	40	IGEB	
Cc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccc(I)c3)C2=O)c1	408536581	SDLMYGUDSURSEP-OAHLLOKOSA-N	447.232	3.201	30	40	IGEB	
CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(N2CCOCC2)cc1	408962341	HOWYIGQLQDRKHJ-SBRLEDFTSA-N	440.481	3.371	30	40	IGEB	
COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2308059	BNSJADPSPUNZKO-ICSRJNTNSA-N	445.523	3.142	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(OCC)cc3)nnc12	3599520	MUQNJIYQJBTYEF-UHFFFAOYSA-N	435.509	3.360	30	40	IGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20264223	GLLDUDUWIKMEJX-HXUWFJFHSA-N	428.485	3.217	30	40	IGEB	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCNCC2)cc1	22917369	XXTHPBIBRBMIGS-HSZRJFAPSA-N	447.579	3.468	30	40	IGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1	24192960	OXHQVVVSUUWPPX-NRFANRHFSA-N	448.475	3.359	30	40	IGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccc5F)CC4)[C@H]3[C@@H]3O[C@@]132	61996968	KIZXOVDPLWWWDO-UOQBNXIZSA-N	428.548	3.473	30	40	IGEB	biogenic
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(Cl)cc2)cc1	102564412	AVACAUHYYZKBKM-NHFXJNLRSA-N	445.899	3.169	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102930247	TYBFEFCZASLSKL-HOGKFDNTSA-N	447.491	3.412	30	40	IGEB	
O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1	8768359	SSQDRLUMCXFCFE-YJJPMGAVSA-N	428.510	3.041	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	9510439	JUCAMDKLPFKXHE-MCYOWCNASA-N	426.972	3.246	30	40	IGEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16740956	IUZPBOJUXOUSIR-SHUJJRSGSA-N	446.394	3.346	30	40	IGEB	
CS(=O)(=O)N1CCC(C(=O)NC2(C#Cc3cncc4ccccc34)CCCCC2)CC1	19572324	HNQPGCVYQWEUOP-UHFFFAOYSA-N	439.581	3.077	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1	20065566	ZHXHAEMJOUEVBO-FQEVSTJZSA-N	444.890	3.390	30	40	IGEB	
CC1CCC2(CC1)NC(N1CCN(c3cccc(C(F)(F)F)c3)CC1)=NC(=O)[C@H]2C#N	20636728	ZVWOLOQFVLGBTL-BPVAQJAMSA-N	433.478	3.402	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	22390721	BCHGVZKUSGRMMW-UHFFFAOYSA-N	429.542	3.131	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634581	KLYKMQVDGZPXOT-IUTYPILCSA-N	445.404	3.487	30	40	IGEB	
C=CCOc1c(I)cc(/C=N/NC(=S)NCC)cc1OCC	33605394	OYVPDDWGPLQCPF-VCHYOVAHSA-N	433.315	3.073	30	40	IGEB	
CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc(CC#N)cc1)O2	38849890	LNLLUELRTFAAPV-FQEVSTJZSA-N	427.526	3.216	30	40	IGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3nc4nc(C)cc(C)n4n3)c2)c1	12823754	ATHZVNFCLJGLKZ-UHFFFAOYSA-N	425.448	3.180	30	40	IGEB	
O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2c1ccc(O)c2CN1CCOCC1	13654880	YFBPLJSLLYGRGI-OCKHKDLRSA-N	429.856	3.361	30	40	IGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1	16206762	RFSIUIYLZWYFBI-UHFFFAOYSA-N	439.562	3.228	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(=O)O)cc2)cc1OC	18198028	RDOFONSKUBGQBN-ZHRRBRCNSA-N	446.463	3.409	30	40	IGEB	
CCOC(=O)/C(C(C)=O)=C1\SC(N)=C2C(=O)Oc3ccccc3[C@@H]2N1c1ccccc1	24718420	DLGTUDJFAMTDFY-AJNNJPABSA-N	436.489	3.434	30	40	IGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)c1	24864700	YSTNHAVDKDIWJT-UHFFFAOYSA-N	440.550	3.492	30	40	IGEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1	28987391	AQMCUAOSIGVMKS-UHFFFAOYSA-N	428.452	3.419	30	40	IGEB	
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1	33708790	ISFLBCJZVVEZLN-UHFFFAOYSA-N	446.536	3.483	30	40	IGEB	
N#Cc1ccc(Oc2cccc(C(=O)N[C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1	89780729	KCFNUDYTRSCOML-YADHBBJMSA-N	433.420	3.083	30	40	IGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC	408818305	VCJQPKCCNFPBPV-GZTJUZNOSA-N	437.408	3.225	30	40	IGEB	
COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)O)S2)cc1OCc1ccc(Cl)cc1	8683263	STVUQYNUZOQKKO-KQFRHJRUSA-N	447.900	3.324	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)cc1	8982022	RJEXEYZQXQNQCI-OAQYLSRUSA-N	448.523	3.100	30	40	IGEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/[C@H](C)c3ccccc3)NC2=O)c([N+](=O)[O-])c1	9540278	CDAOKTCPMZLTDW-PXAZEXFGSA-N	428.470	3.281	30	40	IGEB	
C#CCn1cnc(-c2ccccc2)c1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1	58434491	LKNOPJQBIYADRG-UHFFFAOYSA-N	436.537	3.466	30	40	IGEB	
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@H]34)CC2)c1	61991221	SGDNDBSJHXDOKR-SDLUQVTBSA-N	440.584	3.344	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)cc1OC	103630622	GQZLIWKCBHVYHW-LFVOPCPISA-N	445.855	3.254	30	40	IGEB	
N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1	3302459	KUMSCTJHAJPHFS-UHFFFAOYSA-N	434.279	3.213	30	40	IGEB	
COCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N\c1ccccc1	8400512	UCMYCDXGKOOELS-OFPPLWLTSA-N	426.494	3.489	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccc(F)cc1	9412948	FCJWTIBCSFVXDF-JBCNATCCSA-N	442.462	3.109	30	40	IGEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)ccc1OCc1ccccc1	12349895	GOZLRGJIUCCUTM-FQEVSTJZSA-N	445.475	3.215	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)CC(=O)Nc2ccccc2)c([N+](=O)[O-])c1	12562094	LLDJOUSQCZZDRT-PXLXIMEGSA-N	447.517	3.442	30	40	IGEB	
N#CCCN(C(=O)Cn1cnc2ccc(Br)cc2c1=O)c1ccccc1F	31691967	IUIRSNNOEUTABH-UHFFFAOYSA-N	429.249	3.245	30	40	IGEB	
CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/Cc2ccc(OC)cc2)S1	36611219	VMEPYDLJAFYXOL-KHUIZHDGSA-N	441.553	3.230	30	40	IGEB	
N#Cc1cccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)c1	57494068	QTTMXRNHJADNKU-UHFFFAOYSA-N	436.518	3.039	30	40	IGEB	
O=S(=O)(/N=C(\O)CCc1ccccc1Br)c1ccc2c(c1)OCCO2	95352916	RHGITIUKBUPJCB-UHFFFAOYSA-N	426.288	3.498	30	40	IGEB	
C[C@@H]1CN(C(=O)Cc2ccccc2F)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105083752	SZZLQXFDKLIXHJ-KHESLQRKSA-N	435.546	3.270	30	40	IGEB	
CCOc1cc([C@H]2NC(=O)N(N)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408730776	INSPXEJXOCEFMW-OAQYLSRUSA-N	440.456	3.376	30	40	IGEB	
CC/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C(=O)N1CC	1019341	RJOSPGSEPJDNOH-MEDZFXEQSA-N	437.587	3.328	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	9446558	ACQXCZXEOMESSX-RKRZTECPSA-N	438.933	3.323	30	40	IGEB	
C=CCOc1c(Br)cc([C@H]2NC(N)=Nc3nc4ccccc4n32)cc1OC	12520297	MFODJODTALNQRT-KRWDZBQOSA-N	428.290	3.469	30	40	IGEB	
O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1	13042047	SRBGCWSMHGKEOF-UHFFFAOYSA-N	441.962	3.392	30	40	IGEB	
CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CC)cc1	16754801	YXWXFWJDAXQPKU-QCLNCQLRSA-N	445.566	3.286	30	40	IGEB	
Cc1sc(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(C#N)c1C	19168638	DAKNORSZQJGHBS-UHFFFAOYSA-N	428.539	3.036	30	40	IGEB	
C=CCn1c(SCc2coc(-c3ccc(F)cc3)n2)nnc1[C@H]1CCS(=O)(=O)C1	25582329	LXIDINWRMAKTAE-AWEZNQCLSA-N	434.518	3.453	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)cc1	32505590	FQKYXCOLGJJNTM-DZNXQGIDSA-N	436.505	3.117	30	40	IGEB	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	48356124	YRUMYSHRDKVNMH-NRFANRHFSA-N	427.426	3.402	30	40	IGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N/c1ccc(OC)cc1	83309544	WHNGNLWKJZALHV-RWUVGJFLSA-N	441.509	3.462	30	40	IGEB	
COC(=O)c1cc(S(=O)(=O)/N=C(\O)c2ccc(C)cc2)c(F)cc1Br	84148625	NWVLPMGVDQSYSN-UHFFFAOYSA-N	430.251	3.377	30	40	IGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319272	PIMMZWOWBNYGJD-QZDOXPCSSA-N	437.631	3.489	30	40	IGEB	
Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)c1	2414391	YHMAFOBSSPFWOB-NRFANRHFSA-N	435.553	3.037	30	40	IGEB	
CCCc1nc(N2CCN(CC(=O)Nc3ccc(C(C)=O)cc3)CC2)c(C#N)c2c1CCC2	9410642	FOTFQBXOQLMSOD-UHFFFAOYSA-N	445.567	3.358	30	40	IGEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(OCC)cc4)c(-c4ccccc4)cn23)n(C)c1=O	9713341	PCXXAPGLITVYDX-UHFFFAOYSA-N	441.491	3.390	30	40	IGEB	
CC[C@H](OC(=O)[C@@H](CCSC)NC(C)=O)C(=O)Nc1sc2c(c1C#N)CCCC2	15188045	OWZFTXPIJNSVIY-CVEARBPZSA-N	437.587	3.017	30	40	IGEB	
N#Cc1c(SCC(=O)NCCc2ccccc2)nc(N2CCOCC2)c2c1CCCC2	20573561	VITZNFLALAVNJK-UHFFFAOYSA-N	436.581	3.120	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	35880440	URANUTUBYNJBMT-YFZFPPMRSA-N	440.540	3.319	30	40	IGEB	
Cc1[nH]cc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c(=O)c1Cl	89545104	GHDWMEPQPIZGMW-UHFFFAOYSA-N	442.859	3.064	30	40	IGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nn(C)c2C)C(=O)C(=O)N1Cc1cccnc1	102748945	GCHTVUPCIJJYBR-JBCNATCCSA-N	432.480	3.062	30	40	IGEB	
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2284121	YUUOSGNZFHXBAJ-FQEVSTJZSA-N	428.540	3.480	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1OC	4454161	COWAPAUNJGZORY-VIZZQPHQSA-N	427.497	3.260	30	40	IGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	8836757	VUJNONPQHFNAHH-LWVPEANGSA-N	441.509	3.462	30	40	IGEB	
C=CCc1ccc(OCCOc2ccc(/C=N/NC(=S)NC)cc2OC)c(OC)c1	9113235	SEJSFYPUXCESIX-BUVRLJJBSA-N	429.542	3.318	30	40	IGEB	
CCOc1ccc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC1	9462226	NUPALWZWCKLJLZ-INIZCTEOSA-N	443.525	3.147	30	40	IGEB	
C=CCn1c(Cc2cccs2)nnc1SCC(=O)NCc1ccc2c(c1)OCO2	9562532	YMBXZJAUKMFGFY-UHFFFAOYSA-N	428.539	3.254	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	13557257	AUAWAQRRTXSCDD-HEBPFEOISA-N	438.933	3.323	30	40	IGEB	
CC1CCN(C(=O)CN2CCN(c3nc(-c4ccccc4)c4c(c3C#N)CCC4)CC2)CC1	13609936	HYPZVSVEBWUIBM-UHFFFAOYSA-N	443.595	3.489	30	40	IGEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCCC2)CCO1	19015960	BBAYGXZXULDFCX-SANMLTNESA-N	433.552	3.381	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1Cl	20228260	UIHJWQKAXABDOV-FQEVSTJZSA-N	444.915	3.497	30	40	IGEB	
Cc1cc(Cl)c(C)c(S(=O)(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1Cl	24442599	BJMKNGVYPGDEPZ-UHFFFAOYSA-N	425.341	3.388	30	40	IGEB	
C#CCOc1c(I)cc(/C=C2\SC(=S)N(C)C2=O)cc1OC	409339762	XYXOWEJJCGNFHF-WQLSENKSSA-N	445.303	3.143	30	40	IGEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)CC)cc1)S(C)(=O)=O	409410825	QRCVNIZQIJXLJS-MRXNPFEDSA-N	429.542	3.419	30	40	IGEB	
Cc1sc(NC(=O)CSc2nc(N)n(CC(=O)c3ccccc3)n2)c(C#N)c1C	6551370	PWUPOYJGWCHPDB-UHFFFAOYSA-N	426.527	3.024	30	40	IGEB	aggregator
COC1(OC)[C@H](/C=C\c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC	8445511	UHQVHKNFNDMQKB-GOEKCXRKSA-N	443.521	3.044	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(OC)c1	9173195	XGIGPNCKSIOIAU-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1	13150833	LYYDGQYZPXLZBJ-OAQYLSRUSA-N	440.569	3.078	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	36638696	RYVCUHKWXFSFHT-DOWBCWJZSA-N	449.367	3.236	30	40	IGEB	
C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	89913988	RSQZGZIXSYNRLK-UHFFFAOYSA-N	446.573	3.418	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1	107756405	IAMAKFRESNVDAK-UHFFFAOYSA-N	431.537	3.074	30	40	IGEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCCO)/C(=N/c3ccccc3)S2)cc1	6601179	XMQNXVPTWNYXGN-COPMAWBXSA-N	427.526	3.428	30	40	IGEB	
C=C[C@@H](C)N1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O	8663762	XKKWSSXPYORBFX-VUFYJBQKSA-N	425.510	3.111	30	40	IGEB	
Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	8711002	IROPIWAFLRHXST-UHFFFAOYSA-N	448.548	3.113	30	40	IGEB	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\Nc3ccccc3C(=O)O)c3ccccc32)cc1	8809428	FLELMPXCJKMFBX-QYQHSDTDSA-N	428.448	3.495	30	40	IGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	9086331	JOOYMSQXXGQART-MAUKXSAKSA-N	427.478	3.292	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CCSc3ccccc32)CC1	18134473	YLTLMRRCZWXBJM-LJQANCHMSA-N	441.578	3.312	30	40	IGEB	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1	19923925	RLJTTZOMNZIKHP-GHTZIAJQSA-N	442.468	3.281	30	40	IGEB	
CCCOc1ccc(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCCC	100937239	QVHQAISYCVUBTD-FXENKHCOSA-N	440.587	3.276	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1OC	102860718	OOVKWCYJZZWDPM-HVESIFNPSA-N	441.440	3.321	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)s1	225397856	SUYYDIUWMTXMJD-UHFFFAOYSA-N	442.588	3.008	30	40	IGEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc21	9170997	KEYDMVFUOJHBCL-UHFFFAOYSA-N	443.525	3.383	30	40	IGEB	
Cc1c(CCC(=O)Nc2ccc3c(c2)OCCO3)c(=O)n2c([nH]c3ccccc32)c1C#N	9481247	LMYPEGOFRVAFQF-UHFFFAOYSA-N	428.448	3.303	30	40	IGEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2c(Cl)cccc2Cl)C1=O	12275814	WBAVLRFFSGPTTG-STZFKDTASA-N	437.268	3.160	30	40	IGEB	
N#Cc1ccc(OC[C@H](O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	23805162	ITCUNKYUOLFRFB-MRXNPFEDSA-N	440.853	3.187	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1cnn(CC)c1	36631359	MRMYWBVOFLGBHS-UHFFFAOYSA-N	428.518	3.096	30	40	IGEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317618	HTYNMUCPKWVZFS-NJOYMBDGSA-N	430.551	3.277	30	40	IGEB	
CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccccc1C#N	409040179	FURSTDQHQVBPSH-LZYBPNLTSA-N	442.269	3.479	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1	1431782	KKLDRTRWKIQHIN-PXIJXODZSA-N	441.505	3.256	30	40	IGEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(C(C)(C)C)cc1	6417043	OHHSVTBWRAMRJR-UWHHFBIGSA-N	428.525	3.482	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2C1=O	8883211	TWEWQLZUDURPJQ-UHFFFAOYSA-N	441.369	3.320	30	40	IGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24192933	ZYPDPKXZNZXDSU-AREMUKBSSA-N	447.535	3.127	30	40	IGEB	
C/C(=N\Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc2c3c(cccc13)CC2	33784438	FWBYVGCZTSINHO-STBIYBPSSA-N	443.555	3.396	30	40	IGEB	
CCCOc1ccc(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCCC	100937238	QVHQAISYCVUBTD-MSBDTBHYSA-N	440.587	3.276	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299231	CTKMAAWMUCIHRG-XWGOGYMWSA-N	438.933	3.323	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2Cl)cc1	102889908	PZECXBNSDYFXPW-YDJIHCHBSA-N	445.899	3.169	30	40	IGEB	
CC1(C)SC(=S)N(/N=C2\CCCc3nonc32)[C@@H]1N(O)C(=O)NC1CCCCC1	8857454	ULNXZUZVMXXPQB-RVZJCZPVSA-N	438.579	3.282	30	40	IGEB	
Cc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)[nH]c2c1	9635302	SZRBWJHPCUKBNS-UHFFFAOYSA-N	443.554	3.073	30	40	IGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C	16740987	RQWLZMKERICUPH-NFPAXOPASA-N	445.404	3.467	30	40	IGEB	
CN1NC(=O)C(=N/Nc2ccc(Br)cc2)/C1=N/C(=O)c1ccc(Cl)cc1	16949196	RVHLNYCWBLZFLC-RVVQFRNZSA-N	434.681	3.086	30	40	IGEB	
COCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccccc1	18100937	XBKJPCKNPNZOTI-DRGFOCDESA-N	425.510	3.496	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)c1	32502926	FZWOLPGDACTWRM-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)c1	32505475	VAWIRAQJSLGBOG-ANUZPMASSA-N	428.579	3.456	30	40	IGEB	
CCCCCCCCn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	97944166	YRXRWILPFYDPEC-HYARGMPZSA-N	441.492	3.138	30	40	IGEB	biogenic
COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	102696981	QTWLQYYAUJEGNI-GHNGSUTGSA-N	440.408	3.228	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102698643	ZQMMNNCIQGGVHX-JBCNATCCSA-N	441.480	3.171	30	40	IGEB	
O=[N+]([O-])c1cc2c(cc1/C=N/N=c1nc(O)c3ccccc3n1-c1ccccc1)OCO2	408730299	FNUXUPBVJQQLMJ-FSJBWODESA-N	429.392	3.303	30	40	IGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)ccc1OCC#N	409207926	CRHPQXRREWXBPN-IIMQCXAKSA-N	429.498	3.035	30	40	IGEB	
Cc1ccc(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)c([N+](=O)[O-])c1	409209989	HOPYZQSNQBUUTD-KSEXSDGBSA-N	426.408	3.375	30	40	IGEB	
CCOC(=O)[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O	409356944	IBOVMMUPVXDYOR-HNNXBMFYSA-N	431.448	3.468	30	40	IGEB	
CS(=O)(=O)N(Cc1ccccc1)C[C@H](O)CON=C1c2ccccc2-c2ccccc21	13479825	MTHIUEDEPMWVES-IBGZPJMESA-N	436.533	3.259	30	40	IGEB	
COc1ccccc1CN(C)C(=O)CN1CCN(C/C(O)=N/c2ccccc2Cl)CC1	22803359	PUKDQHXIYCTRTB-UHFFFAOYSA-N	444.963	3.213	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccncc1	26770186	PHVGNXAOJQFIFA-AOMKIAJQSA-N	435.524	3.325	30	40	IGEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n1	40154205	MUQSIYURVZRIQQ-HNNXBMFYSA-N	441.513	3.169	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1OC	408728506	NSOWVEWRVZRLNP-MBZGMTBISA-N	433.302	3.388	30	40	IGEB	
COc1cc(/C=N/O)cc(I)c1OCC(=O)Nc1ccccc1	409045685	HCNLNYZZNVIGLD-GIJQJNRQSA-N	426.210	3.125	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1OC	9173230	HTIBZABCJXZQMF-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1OC	12418453	IVOVEJHGTXMRLG-UHFFFAOYSA-N	436.443	3.332	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	13556140	YIVKTDFKESXFNS-HEBPFEOISA-N	438.933	3.323	30	40	IGEB	
C=CCOc1ccccc1CN(C(=O)Cn1ccccc1=O)c1ccc2c(c1)OCCO2	14184221	ZSQKLHSKQFLROI-UHFFFAOYSA-N	432.476	3.418	30	40	IGEB	
Nc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1	32594674	NXLYJTVYBBQKGU-CJEGQJQSSA-N	435.431	3.238	30	40	IGEB	
N#Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1	32779376	HOWSVBLBZNGOMZ-UHFFFAOYSA-N	438.431	3.115	30	40	IGEB	
N#Cc1cccc(NC(=O)COC(=O)[C@@H]2CCCN(c3ncccc3C(F)(F)F)C2)c1	32933272	VAWZUGJMAIHIKG-OAHLLOKOSA-N	432.402	3.370	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cccc2C)cc1	101309883	KWXYDDAOISRXCQ-OEUUXRTASA-N	444.578	3.156	30	40	IGEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218212088	BDXKGNWLCWZTAO-ZIFCJYIRSA-N	434.311	3.462	30	40	IGEB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2cc(Br)ccc2F)C2=C(CCCC2=O)N1	815983	UDVSDCBCIAUSSZ-IBGZPJMESA-N	449.320	3.415	30	40	IGEB	
C=CCOC(=O)[C@H]1[C@@H](c2ccc(C(C)(C)C)cc2)[C@@H](C(=O)OCC=C)C(=O)C[C@@]1(C)O	6417042	OHHSVTBWRAMRJR-UPUUWEMXSA-N	428.525	3.482	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@]12C(=O)N(C)c1ccccc12	9556898	OWJAUARNYIBGRF-HSZRJFAPSA-N	440.883	3.085	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(Cl)c3)cc2C1=O	12799355	VLFBNJRFHNTHSR-UHFFFAOYSA-N	446.290	3.486	30	40	IGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1	12986780	MEQHMZFGQLKXHX-UHFFFAOYSA-N	430.534	3.132	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)O[C@@H](C)C3)[C@H]1c1ccncc1	19861506	DYXWJCDPHQPLEQ-KSFYIVLOSA-N	435.524	3.325	30	40	IGEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1	59159518	JKTDZNFUKHUULD-RCCKNPSSSA-N	430.507	3.075	30	40	IGEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101055920	XWIHITWJWUOGJG-OTSFIGDKSA-N	445.404	3.323	30	40	IGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OC)c(O)c2)C1=O	409053177	LUCWSKBQFMBWDA-ATVHPVEESA-N	425.462	3.262	30	40	IGEB	
CCN1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)c2ccccc21	409225362	PILZDJRBHSQLSY-ZTKZIYFRSA-N	442.527	3.210	30	40	IGEB	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1	9089469	QXKWCDNWFUXCDG-FQEVSTJZSA-N	434.473	3.117	30	40	IGEB	
C[C@H](NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccccc1F	13031437	OURQUDZIHNSBPP-INIZCTEOSA-N	446.548	3.366	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1	20219325	DFSUOSHOIASEFK-OAQYLSRUSA-N	440.471	3.127	30	40	IGEB	
Cc1cc(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(C)n1-c1ccc2c(c1)OCCO2	40066866	VDZMRKPBFCIRIX-MZNJEOGPSA-N	439.512	3.465	30	40	IGEB	
COc1ccccc1NC(=O)COc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2	71283532	VVJDHWMDYVWWDD-UHFFFAOYSA-N	436.512	3.431	30	40	IGEB	
Cc1ccccc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21	101312062	DKSDGRNQYAHJQP-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315409	YSKYGXACGDRDLS-FZVFMAQTSA-N	438.590	3.436	30	40	IGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(OC)c1O	409233143	QYSGFKFJXBKENT-XDHOZWIPSA-N	435.480	3.223	30	40	IGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(F)c1	9275205	RXKPQQZBPKNJSI-HXUWFJFHSA-N	436.487	3.230	30	40	IGEB	
Cc1cccc(C)c1NC(=O)[C@H](C)O/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	15392465	NNCJXPCKCXXQOD-QIWJOQEQSA-N	426.473	3.426	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)cc1OC	18101997	QLTQXCJVZMPJBK-LJQANCHMSA-N	445.855	3.410	30	40	IGEB	biogenic
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl)C1CC1	101311032	SUXWZFIWUIXJJH-ZLLPPBQPSA-N	438.880	3.370	30	40	IGEB	
CC(C)(C/N=C(\O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)C/N=C(\O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	103759738	BWDKSEMRRGORJK-UJDASVDASA-N	434.533	3.419	30	40	IGEB	
CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	408590014	NWCRHJMYTNPGFI-JNVMQLBYSA-N	431.492	3.412	30	40	IGEB	
Cc1cc(Nc2nc(C(=O)NCc3ccncc3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585293483	IBSQYXCEWYEEEM-KRWDZBQOSA-N	448.556	3.013	30	40	IGEB	
C[N+](C)(CCCNC(=O)c1ccc(/C=N/O)[n+](Cc2ccccc2)c1)Cc1ccccc1	1838788	LPUDKTVHQLCPJS-UHFFFAOYSA-P	432.568	3.227	30	40	IGEB	
COc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)C(C)C)cc1	3283884	CVZQXMJMZPNOTN-FQEVSTJZSA-N	443.887	3.157	30	40	IGEB	
CN(CC(=O)Nc1nc(-c2ccc(C#N)cc2)cs1)S(=O)(=O)c1ccc(F)cc1	9223080	UHLXMZCAVOSSJY-UHFFFAOYSA-N	430.486	3.080	30	40	IGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)c1	13718638	HRRWSSNMXRNRAR-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1cccs1	20080244	DSCVYAGEKMMCIZ-LJQANCHMSA-N	430.501	3.188	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccc(F)cc1	20310183	DRHFJCBEQIWHLX-NRFANRHFSA-N	442.487	3.460	30	40	IGEB	
COc1cc(/C=N/O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)ccc1OC(F)F	21702265	SWMDOCJZDIKNIG-JZCUADNKSA-N	433.455	3.384	30	40	IGEB	
C=CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc23)nnc1[C@H]1CCS(=O)(=O)C1	24926100	NDVPVJYOSOSHNG-KGLIPLIRSA-N	430.555	3.211	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1	101287950	KHWUITVIOZPSMK-AYWGPLOBSA-N	448.519	3.005	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1cccs1	102874459	XZOVSWMDIRCMAT-WOOAAIBNSA-N	430.501	3.031	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1	103996721	MNUCRNKASQHMCW-IXBTYZTBSA-N	437.492	3.477	30	40	IGEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)s1	225871071	QDDBWYOYKGEWAR-UHFFFAOYSA-N	426.589	3.310	30	40	IGEB	
C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)c2ccncc2)CC1	257242317	IBWZBVFSHDUVBV-UHFFFAOYSA-N	441.535	3.306	30	40	IGEB	
CCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1OC	408919414	XNNZRMFBZRLCLG-MCKLEBTQSA-N	445.313	3.243	30	40	IGEB	
C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O	409098457	LRVCBZUUHKWKPD-VGOFMYFVSA-N	442.287	3.232	30	40	IGEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ncnc4ccc(Cl)cc34)CC2)CC1	1889139197	KWJLULBXFLYPOU-UHFFFAOYSA-N	442.007	3.298	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccoc1C	3350534	YHDMEUDVQYLBCP-UHFFFAOYSA-N	443.554	3.412	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)cc1	9360881	VRCUXWVDTMISMK-HOGKFDNTSA-N	435.524	3.410	30	40	IGEB	
C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	14866576	LPDLDMKXPVKYOR-HNNXBMFYSA-N	433.505	3.483	30	40	IGEB	
N#Cc1cccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)c1	15395861	XNVMHDQNDSNGRL-UHFFFAOYSA-N	449.488	3.163	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)c1	32503744	KCBRRIXWYJZPRB-SJYAKKJOSA-N	448.997	3.488	30	40	IGEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1	33533122	QVQRUJSICCENBS-FOKLQQMPSA-N	434.949	3.492	30	40	IGEB	
CC(C)(C)OC(=O)NC[C@H]1CCCC[C@]12NC(=O)N(Cc1ccc(C#N)cc1F)C2=O	95405517	CSRSMTDELGWOEQ-ZHRRBRCNSA-N	430.480	3.203	30	40	IGEB	
CNS(=O)(=O)c1ccc(/C=[N+](/[O-])[C@@H]2N(Cc3ccccc3)C(=S)SC2(C)C)cc1	100273388	JFKRQKRKKFXDEQ-TTXZLZEXSA-N	449.623	3.163	30	40	IGEB	
CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100895763	YDXSSVXWMQKUKR-RORWIDQYSA-N	432.523	3.385	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101306565	VBZKAYQKUNDJPT-SCQYRGFBSA-N	434.970	3.180	30	40	IGEB	
COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@]13C	119216854	ZMXBEHBNPUZDNE-CTUPUNCQSA-N	448.556	3.423	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1	217592042	CLUXRLFRRSHYPH-UHFFFAOYSA-N	443.544	3.394	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(C#N)ccc2O3)cc1C	225824047	MVTGUAWSTDLHFS-UHFFFAOYSA-N	426.494	3.064	30	40	IGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	409331857	OWMKSYQCJNTRPQ-IEBWSBKVSA-N	441.601	3.490	30	40	IGEB	
CCOC(=O)c1n[nH]cc1CN1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1	585293341	FFDQZTNKMVGGLA-HXUWFJFHSA-N	446.515	3.422	30	40	IGEB	
CS(=O)(=O)c1cccc2sc(N3CCC[C@@H](COc4cc(C#N)ccn4)C3)nc12	1888901193	PLCKXFAZQFFQRX-OAHLLOKOSA-N	428.539	3.262	30	40	IGEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)c1	8951528	RVTQGYCRYRAIIR-OAQYLSRUSA-N	432.480	3.345	30	40	IGEB	
O=S(=O)(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	13040784	PIJNIMNIDVGASR-JQIJEIRASA-N	433.555	3.350	30	40	IGEB	
Nc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OC(=O)c2ccccc2)cc1	13839617	WFYMSLVCNMADQC-SFHVURJKSA-N	428.448	3.136	30	40	IGEB	
CCNC(=S)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1	14729813	GYDDFEXXJIHDNZ-UHFFFAOYSA-N	425.562	3.078	30	40	IGEB	
Cc1nn(-c2ccccc2)c(COC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)c1C#N	32876591	FRLFYXNOLIKWIV-XMMPIXPASA-N	430.508	3.479	30	40	IGEB	
CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)C=C(C)C(=O)C[C@]21C	35271684	SSFXFPCIUUFGJD-PKSYHSAXSA-N	430.497	3.182	30	40	IGEB	biogenic,in-vitro
O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1ccccc1I	408743058	YYVGEMBBPYRLJB-NJDFMEINSA-N	449.273	3.058	30	40	IGEB	
N#Cc1ccnc(OC[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1	1775971899	XJYQKIMPUBWSRM-OAHLLOKOSA-N	436.331	3.195	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3C)C2)[C@]12C(=O)Nc1ccccc12	6545783	AIEFIJJVTZQOCU-WZQKQDCOSA-N	444.487	3.349	30	40	IGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2	12986999	NCUOJXAFZGRBSR-OAHLLOKOSA-N	439.537	3.377	30	40	IGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl)C1CC1	15894491	KROTXHSGEACMDF-WWTZIWLLSA-N	449.779	3.114	30	40	IGEB	
CCOC(=O)C1CCN(C(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)CC1	35457526	ICINICNCFBTYNC-UHFFFAOYSA-N	438.503	3.264	30	40	IGEB	
C=CCN1CCN(C(=O)[C@@H](C)n2nccc2C)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	257325464	WSZYYUPVLLYVEH-YKSBVNFPSA-N	443.551	3.283	30	40	IGEB	
C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2OC)C1=O	2102071	DTZIPHXAKGKTSN-RDPSFJRHSA-N	431.492	3.056	30	40	IGEB	biogenic
Cc1c(CCC(=O)N2CCN(c3ccccc3)CC2)c(=O)n2c([nH]c3ccccc32)c1C#N	9060810	KRFXMXWUVGYJBB-UHFFFAOYSA-N	439.519	3.242	30	40	IGEB	
COc1cccc(/C=C2/SC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)c1O	17222419	CLNIRWFKRUWELS-HHRAEFMESA-N	439.470	3.288	30	40	IGEB	
COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)ccc1O	24193016	LWYIZEARZQGICZ-NRFANRHFSA-N	436.464	3.287	30	40	IGEB	
O=S(=O)(c1cccc(-c2csc(N/N=C\c3ccccc3F)n2)c1)N1CCOCC1	33331377	HQFBAQNKNZDXHA-XKZIYDEJSA-N	446.529	3.416	30	40	IGEB	
CCC/C(=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1	35169254	UHZVZTRWYIISHX-ATJXCDBQSA-N	446.598	3.198	30	40	IGEB	
Cc1ccc([C@H]2C3=C(Nc4[nH]c(N5CCOCC5)nc(=O)c42)c2ccccc2C3=O)cc1	40382615	XQROPGSOBPPPJV-SFHVURJKSA-N	426.476	3.080	30	40	IGEB	
COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1=O	97994006	IWHXERDSEXANBY-OGYQGKGRSA-N	447.535	3.429	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1	101309455	YJDPBBOGMZBGER-NSUIDEHESA-N	444.578	3.156	30	40	IGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)c1	102861875	BMKDIAQJIDESOQ-SZFNYVLUSA-N	429.494	3.366	30	40	IGEB	
CC(C)(C)N/N=C(/C(=O)Nc1cccc(Cl)c1)[C@H]1C(=O)Nc2ccccc2[S@@]1=O	104295053	KSWKGVYHVCOOAY-UMHJCCRASA-N	432.933	3.151	30	40	IGEB	
N#CCOc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409355242	CCIPVBWBSHDEJH-UHFFFAOYSA-N	433.649	3.303	30	40	IGEB	
CNS(=O)(=O)c1ccc(/C=[N+](\[O-])[C@H]2N(c3ccccc3)C(=S)SC2(C)C)cc1	2260568	QLBZSSBLPANOPC-WBRURWICSA-N	435.596	3.167	30	40	IGEB	
CCOC(=O)C(OCC)(OCC)[C@@H](c1ccccc1)[C@H](C#N)S(=O)(=O)c1ccccc1	8445502	WABJAUWEWNPYAR-SFTDATJTSA-N	445.537	3.469	30	40	IGEB	
Cc1c2c(cc3c1O/C(=C/c1cccc(F)c1)C3=O)CN([C@H]1CCS(=O)(=O)C1)CO2	36589966	SUDRWRUIQQBSFD-WPJYADHBSA-N	429.469	3.089	30	40	IGEB	
C=C1[C@@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@]4([C@@H]1N(CC)C5)[C@@H]3CC2=O	100765238	UWFHTWFQCDQGKI-REUMONQZSA-N	441.568	3.142	30	40	IGEB	biogenic
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1	409346432	NYHMVROMRACJAS-UHFFFAOYSA-N	433.380	3.088	30	40	IGEB	
CCCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@]12C(=O)Nc1ccc(Br)cc12	2216670	BAXMQULYVVHJTI-HXUWFJFHSA-N	449.301	3.046	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(OC)c1	13719359	XTDRHTFMGWOWEM-LJQANCHMSA-N	430.526	3.295	30	40	IGEB	
N#Cc1ccc(Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)cc1	9378243	PLELNYASHFCQAU-UHFFFAOYSA-N	425.492	3.443	30	40	IGEB	
CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1	18178987	UPCCYAMXKFGBAO-YQMDHOPXSA-N	429.473	3.212	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1	32501589	ICPXRAJTXHNOFG-FDYMNBFWSA-N	446.569	3.016	30	40	IGEB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(C#N)cc3)C2=O)cc1OC	33467002	XLXFGUUORYXCLY-XDHOZWIPSA-N	437.477	3.042	30	40	IGEB	
CCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	253979165	BMCQMVFGOVHVNG-FPZIVYIWSA-N	432.557	3.133	30	40	IGEB	
CCN1C(=O)/C(=C\c2ccccc2O)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409157141	QCQJFFCCLNODCU-MIIQOVFOSA-N	437.521	3.489	30	40	IGEB	
O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2)C1=NS(=O)(=O)c1cccs1	3308381	YXFGVTLEYQNYOQ-UHFFFAOYSA-N	439.518	3.091	30	40	IGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(F)c1	9235618	RXKPQQZBPKNJSI-FQEVSTJZSA-N	436.487	3.230	30	40	IGEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1	9971764	YTZXSLQXXOLYKZ-IRXDYDNUSA-N	430.526	3.302	30	40	IGEB	
Cc1ccc(NC(=O)COc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCCC1	12752767	HPWZBRJMNJJMTG-UHFFFAOYSA-N	427.526	3.449	30	40	IGEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(N3CCOCC3)n2)c1	14921296	NIQCMASKHIZAOL-OEAKJJBVSA-N	448.487	3.423	30	40	IGEB	
C[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	16780945	RKPVWAQLIQDASN-HNNXBMFYSA-N	429.567	3.166	30	40	IGEB	
Cc1cc(C)nc(N/C(=N\C(=O)c2ccc(Br)cc2)NCCc2c[nH]cn2)n1	18223061	FWKPSTJDDMKJRW-UHFFFAOYSA-N	442.321	3.020	30	40	IGEB	
N#Cc1ccnc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1	24442395	WLWGJGLRMZAUQL-UHFFFAOYSA-N	430.839	3.136	30	40	IGEB	
COc1ccc(CCn2c(C)cc(C(=O)Cn3cc([N+](=O)[O-])cc(C#N)c3=O)c2C)cc1	39983590	SHAVPRBOZZGSKZ-UHFFFAOYSA-N	434.452	3.181	30	40	IGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299128	BMTQJQDHCZXORC-SFEXGQDGSA-N	436.942	3.020	30	40	IGEB	
Cc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(I)cc3)C2=O)cc1	408537883	XXKYTEIJQZASRK-HNNXBMFYSA-N	447.232	3.201	30	40	IGEB	
Cc1cc(C)c(N(C[C@@H](O)Cn2cc(/C=N/O)c3ccccc32)S(C)(=O)=O)c(C)c1	6156655	RFUDFYNZJVQJFU-YRJNPLERSA-N	429.542	3.202	30	40	IGEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(OC)c1O	18195760	KHFJCPHFJMJARK-IBGZPJMESA-N	433.464	3.453	30	40	IGEB	
COC(=O)[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@H]2[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]12	70664954	BGBZKQHGZSYVSB-NVSPUQMWSA-N	426.509	3.362	30	40	IGEB	biogenic
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100972651	QXAQWWQWYHUFON-LRWZUSMTSA-N	449.529	3.172	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	101313787	ZFVGUCVRBQWITA-ZWTLYLSISA-N	438.933	3.323	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1	102537765	FRCMVUZWKNADHU-YDJIHCHBSA-N	440.452	3.370	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccco1	102860213	IFDRHFYLIBNJFH-WOOAAIBNSA-N	430.888	3.077	30	40	IGEB	
CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OCC)c(OC)c1	102960713	MRCXZYALZJMDFK-NZSCJIQFSA-N	440.525	3.231	30	40	IGEB	
C=CCOC(=O)c1cc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)ccc1Cl	6878789	AZDBZBJRVOHTJZ-UHFFFAOYSA-N	428.828	3.377	30	40	IGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@]12CCC(=O)N1c1ccccc1S2	9256870	NTOXFUJKYOKEJN-HXUWFJFHSA-N	443.506	3.051	30	40	IGEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9487718	DSIZOJWDUWMTSQ-RXUIDFICSA-N	442.562	3.123	30	40	IGEB	
C=CCn1cc(C(=O)NCCc2ccc(OC)cc2)c2nn(-c3ccccc3)c(=O)c-2c1	9663192	YIWLCYBXVKKNOS-UHFFFAOYSA-N	428.492	3.306	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O	10371932	OCJGIKHXMMISSV-HNNXBMFYSA-N	449.960	3.357	30	40	IGEB	
COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1	13533826	ZMWXNHXZFYDPSZ-JOCHJYFZSA-N	448.475	3.490	30	40	IGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102804755	AQVDBZIIJZCRKU-NHFXJNLRSA-N	448.431	3.405	30	40	IGEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1Br	409126607	LOBWEZFYSOXAIY-UKTHLTGXSA-N	440.091	3.302	30	40	IGEB	
C=CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409351858	XCAXNENMTKJHMV-UHFFFAOYSA-N	445.229	3.220	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	9449598	WJBPHUWCJZLMQO-RKRZTECPSA-N	438.933	3.323	30	40	IGEB	
Cc1c(C#N)c(NC(=O)COC(=O)CNC(=O)c2cccc(F)c2)n(-c2ccccc2)c1C	10138137	APJFVTJYUVQXBQ-UHFFFAOYSA-N	448.454	3.017	30	40	IGEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20082378	LJBFBFPXPFCDLI-HSZRJFAPSA-N	434.536	3.468	30	40	IGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1	26948600	PFLMNOADIWFIMM-UHFFFAOYSA-N	435.528	3.013	30	40	IGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	102803905	BRQUXMUKEMQOAH-YDJIHCHBSA-N	448.431	3.405	30	40	IGEB	
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	408804291	XCDJTLJKNOJXTK-SFQUDFHCSA-N	440.839	3.358	30	40	IGEB	
C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	409103409	YGZYHRAOMXLJMG-RAOBZKRQSA-N	429.494	3.424	30	40	IGEB	
CN(C)/C=C/C(=O)c1cn(-c2ccc(Cl)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O	3116918	JSCYBCJXBXUUDG-VAWYXSNFSA-N	427.863	3.098	30	40	IGEB	
CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1	9544326	UASWLQHOVXFHPY-UHFFFAOYSA-N	439.424	3.400	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)cc1	10451541	FZXJAWYNSAZMQM-UHFFFAOYSA-N	437.546	3.433	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	17028767	RBRCKTDDZIHRQD-RXUIDFICSA-N	428.579	3.307	30	40	IGEB	
COC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])Sc1nnc(-c2ccc(OC)cc2)n1C	31906015	JBNLVGHQOOHTRT-OQKWZONESA-N	442.457	3.090	30	40	IGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccc(F)cc2)CC1	61992846	FIUCPZNGVDJLBY-JWGCJKGUSA-N	428.548	3.475	30	40	IGEB	biogenic
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225637414	NGYYHPALEMLBEG-KNKQGSTJSA-N	431.510	3.097	30	40	IGEB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1	226047585	ZCLZNSYHRDEUHT-UHFFFAOYSA-N	447.944	3.454	30	40	IGEB	
C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408564681	DNZIDQZOHRAJIV-UPNLOYSTSA-N	443.887	3.435	30	40	IGEB	
C=CC/N=C1\S[C@H](CC(=O)Nc2ccccc2C)C(=O)N1S(=O)(=O)c1ccccc1	3327423	SGYZFPFTRSDZOG-UGNPLGLKSA-N	443.550	3.199	30	40	IGEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)ccc1OCC#N	3353630	GPRDBLBIHYPTJH-HWKANZROSA-N	436.251	3.494	30	40	IGEB	
CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C#N)cc1	9699394	MWKRCSZZLCKKMN-UHFFFAOYSA-N	434.525	3.139	30	40	IGEB	
N#C[C@@]1(C(N)=O)[C@@H](c2ccncc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21	12377403	LYSAZYLDALIYIT-KSZLKVKMSA-N	438.462	3.467	30	40	IGEB	
Cc1ccc(C)c(Cn2c(N/N=C/c3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1	12558723	DMHNKRFTXLSJKF-BHGWPJFGSA-N	436.903	3.188	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@]12C(=O)N(C)c1ccccc12	19640546	XPWAQHHNOSLJEL-DXPJPUQTSA-N	444.487	3.065	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1	32504037	OENGLXHZWDYMMP-SJYAKKJOSA-N	448.997	3.488	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32634974	VGRSQCSAMLDRFT-MHXCMXBESA-N	449.367	3.380	30	40	IGEB	
COC(=O)C1=C(C(=O)c2ccc(Cl)cc2Cl)[C@H](c2cccc(F)c2)n2nnnc2N1	36618038	RXZGWPIGMFVTEK-INIZCTEOSA-N	448.241	3.444	30	40	IGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccnc3)ccc2O1	102652001	DIAXDLJRKHQXKY-MFNABZLCSA-N	444.491	3.114	30	40	IGEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c(C)n1	102735413	GNPHZXCMYSVEKE-WOOAAIBNSA-N	428.920	3.120	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cccc(C)c2)S(C)(=O)=O)s1	222919995	IORRQYBKUUAZSS-CQSZACIVSA-N	426.589	3.308	30	40	IGEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc2c(c1)OCCO2)OCCO3	1355021	IUGXVGSROPPRSM-UHFFFAOYSA-N	435.461	3.380	30	40	IGEB	
O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1	3376947	SEMHWEQGYNKQDJ-UHFFFAOYSA-N	441.962	3.392	30	40	IGEB	
COc1cc(SC)ccc1C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2	3558836	VFSVDYUUFNTPHW-UHFFFAOYSA-N	442.493	3.292	30	40	IGEB	
CCOc1nc(/N=C(\O)NS(=O)(=O)Oc2cccc(Cl)c2)nc(-c2ccccc2)n1	3624641	VCTZEOWJMGIAEG-UHFFFAOYSA-N	449.876	3.050	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1cc(OC)ccc1OC	9065204	MCXHSCOXKYTKAS-MRJHHRETSA-N	442.512	3.450	30	40	IGEB	
COC(=O)[C@]12Nc3ccccc3NC(C)=C1C(=O)C(=O)N2c1ccc(Br)cc1	15218283	HJJYHTYGJPITFI-FQEVSTJZSA-N	442.269	3.046	30	40	IGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101300915	AFXGFICXEYNRNO-JROKQLJMSA-N	436.942	3.020	30	40	IGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)ccc1OCC(C)C	102175555	ZNVFCFAXYHSCLZ-MOBKVPTQSA-N	437.540	3.408	30	40	IGEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@H]3[C@@H]2C1=O	248259866	MDZHGXRGYUZIAU-XSLAGTTESA-N	443.341	3.436	30	40	IGEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	409076108	XVZFVYVFPFVTEX-XSFVSMFZSA-N	446.459	3.111	30	40	IGEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccccc1C#N	409356817	HPNSXQJFQJOBST-UHFFFAOYSA-N	426.432	3.444	30	40	IGEB	
C=CCc1c2c(ccc(=O)c1O)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]2NC(C)=O	1868273	WQIBNOKKHMQHBV-KRWDZBQOSA-N	425.481	3.297	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc(C)c(C)c2c1=O	2264023	WXTOFUUYOCOGCP-UHFFFAOYSA-N	428.539	3.091	30	40	IGEB	
CCC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O	6173059	LZBYWKKPYWOCKQ-LANLRWRYSA-N	431.539	3.484	30	40	IGEB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c1C	9963855	GAOGSVCBMOZXKY-CQSZACIVSA-N	425.441	3.089	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1	17180856	UAJXFIYQCRECSX-OAQYLSRUSA-N	441.480	3.246	30	40	IGEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)c1ccc(Br)cc1)C(=O)O2	102901002	OODJKOUSRRPYQV-GDNBJRDFSA-N	436.283	3.340	30	40	IGEB	
COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(OC)c1	4199404	WSDZQBKQAQAITJ-XQNSMLJCSA-N	425.537	3.315	30	40	IGEB	
COc1ccc(OC)c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	4748565	AHWJSFTXMDXPQJ-XQNSMLJCSA-N	425.537	3.315	30	40	IGEB	
CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3cccc([N+](=O)[O-])c3)n2)cc1	9358603	QMZVQWCSQVAIOU-YBFXNURJSA-N	431.499	3.415	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634580	KLYKMQVDGZPXOT-DXNFXHBHSA-N	445.404	3.487	30	40	IGEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@@H](C)NC(=O)c1ccco1	38535168	HRMZLCCYUBSAEM-OAHLLOKOSA-N	437.525	3.230	30	40	IGEB	
N#CCCSc1ccccc1NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O	95953410	TXWBEKASKABADR-QHCPKHFHSA-N	434.521	3.414	30	40	IGEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317620	HTYNMUCPKWVZFS-YTCPRFGJSA-N	430.551	3.277	30	40	IGEB	
C[C@@H]1CC[C@H]2[C@H](CN3CCN(c4ccccc4F)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13	103541310	UDPFOMKNYCYJOB-YGAROLNTSA-N	428.548	3.473	30	40	IGEB	
C=CCN(c1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1)S(C)(=O)=O	216939931	FYQSVSZRSLWNHH-UHFFFAOYSA-N	443.569	3.364	30	40	IGEB	
Cn1cc(/C=C2/Oc3cc(OCC(=O)NCCn4ccnc4)ccc3C2=O)c2ccccc21	217593840	LPMCSQHFAGGKGR-FSJBWODESA-N	442.475	3.186	30	40	IGEB	biogenic
C=CCCOCCNC(=O)N1CCOC[C@H]1c1c(C)nn(-c2cccc(OC)c2)c1C	508291897	JIBQMHFFUQZDEN-NRFANRHFSA-N	428.533	3.173	30	40	IGEB	
CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1	9834445	KDYLPNKBUOGDPA-UHFFFAOYSA-N	434.452	3.372	30	40	IGEB	
COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCN(C)CC3)c3ccccc23)cc1	19901304	YAZNRJMYUBQGGZ-RUCTVCJSSA-N	433.552	3.154	30	40	IGEB	
N#CCCN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)c4ccccc4)ccc23)CC1	36359696	RUUUNMIYYOCAGN-JOCHJYFZSA-N	431.496	3.077	30	40	IGEB	
N/C(=N\OCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccnc(N2CCCCC2)c1	48365585	CERCZQNBJUAWSI-UHFFFAOYSA-N	437.422	3.246	30	40	IGEB	
CC(C)[C@H](/N=C(\O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N1CCC[C@H]1C(=O)O	82063246	MKGAFIGIUOMEDF-BZSNNMDCSA-N	430.505	3.133	30	40	IGEB	biogenic
COc1ccccc1CC(=O)/C=C\c1c(CCN(C)C(C)=O)cc2c(c1OC)OCO2	85898446	RHPFTBXGGWBCLO-KTKRTIGZSA-N	425.481	3.278	30	40	IGEB	biogenic
C=CCOc1ccc(/C=C/C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1OC	12758682	AYLZFCZQSIJTLR-ACUNGTFPSA-N	441.549	3.489	30	40	IGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2	12987001	NCUOJXAFZGRBSR-HNNXBMFYSA-N	439.537	3.377	30	40	IGEB	
COC(=O)C(C(=O)CSc1nc(-c2cccc(OC)c2)no1)=C1Nc2ccccc2N1	102057059	YLDXBFJUVNUKNK-UHFFFAOYSA-N	438.465	3.329	30	40	IGEB	
COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409286379	YLZOHVGSIDLNJH-LBPRGKRZSA-N	444.285	3.290	30	40	IGEB	
CC(=O)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409406144	PZRIIWDVOJZEHD-LWWSYDQCSA-N	437.677	3.169	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O	409410189	KWWXYYIAABKEHN-AWEZNQCLSA-N	435.933	3.049	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1	2137125	NCSZFSNNOHFSEL-UHFFFAOYSA-N	433.530	3.315	30	40	IGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2sccc2C(N)=O)c1	2627970	CFWFEZXOOHUUIF-UHFFFAOYSA-N	441.534	3.481	30	40	IGEB	
C=CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br	2954716	PSXMENTWCMSEDL-YBEGLDIGSA-N	429.270	3.251	30	40	IGEB	
CN(c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1)S(=O)(=O)c1cccs1	12972220	XKCXVDDZOPPXRC-UHFFFAOYSA-N	427.507	3.462	30	40	IGEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccccc1	17993280	XBKJPCKNPNZOTI-RSTPCFTMSA-N	425.510	3.496	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	19635732	YVIYASXQOCHWKN-OYYNGEPBSA-N	442.468	3.161	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl	29762898	HDVOTJGEFUBRTF-UHFFFAOYSA-N	447.944	3.293	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32635001	RYVCUHKWXFSFHT-QEFAFFRZSA-N	449.367	3.236	30	40	IGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O	36613158	KBKUTXNDFUPYCE-FQEVSTJZSA-N	428.460	3.070	30	40	IGEB	
O=C1Nc2ccccc2N[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/C1=N/O	101392552	VDTOPNQPAFVQGL-AGGBBYJRSA-N	425.207	3.038	30	40	IGEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1	102740791	FXSXRTOVPDGEKV-LFVOPCPISA-N	439.903	3.388	30	40	IGEB	
C=CCN1CCN(C(=O)[C@H](C)Cn2cccn2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	257201683	AIOKILOKCHHGNY-HYBUGGRVSA-N	443.551	3.049	30	40	IGEB	
O=C(O)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1	409388803	XEMAVDXRSQFQCU-WSDLNYQXSA-N	447.285	3.136	30	40	IGEB	
COc1cc(Br)cc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)c1O	8781164	PDNZSBYBBZDAFI-AWQFTUOYSA-N	427.262	3.439	30	40	IGEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1ccc(-c3ccc(C(=O)OCC)cc3)o1)N2	13988503	RVUVCGASPOPDBJ-LGMDPLHJSA-N	449.463	3.043	30	40	IGEB	
Cc1c2c(cc3c1O/C(=C\c1ccccc1F)C3=O)CN([C@H]1CCS(=O)(=O)C1)CO2	54333114	LUJPZBRHWHANOG-SCPBCGJWSA-N	429.469	3.089	30	40	IGEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	102169274	YFRSFMGQKCGBTK-MOBKVPTQSA-N	437.540	3.408	30	40	IGEB	
COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccccc1OC	102661467	OULYYLCBCQYDHS-QGZVFWFLSA-N	431.448	3.444	30	40	IGEB	
COc1cc(CN(C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)C2CC2)ccc1O	508630132	LXDXONXQICAXHF-FQEVSTJZSA-N	434.496	3.142	30	40	IGEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(O)c(OCC)c2)cc1	808052	JNYQFMBHVKHBQT-HXUWFJFHSA-N	425.437	3.457	30	40	IGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9488414	XWWZNORSVQBVRM-RXUIDFICSA-N	442.562	3.123	30	40	IGEB	
C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1	10419653	BBUGWVJUFZKWPF-UHFFFAOYSA-N	434.587	3.359	30	40	IGEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)CCN3Cc4ccccc4C3=O)CCCCC2)cn1	12144138	QKJWYLJSFNEPPW-UHFFFAOYSA-N	444.535	3.257	30	40	IGEB	
O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1N=C(C(F)F)C[C@]1(O)C(F)F	13958232	FZSFNUNWCJYNLH-ZDUSSCGKSA-N	436.715	3.240	30	40	IGEB	
Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CSCCOc2ccc(C#N)cc2)c1C	32909428	CSFCLGCXOJPPJS-UHFFFAOYSA-N	447.582	3.176	30	40	IGEB	
Cc1ccc(Br)cc1S(=O)(=O)/N=C(\O)CCS(=O)(=O)C1CCCC1	58406760	NEHJQHIVJBJOHE-UHFFFAOYSA-N	438.365	3.150	30	40	IGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301198	KKASJXGKJXIKCW-SFEJASTKSA-N	443.594	3.448	30	40	IGEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(OCC)cc1	224608717	ZDRJZAYQLFHRCX-UHFFFAOYSA-N	435.498	3.270	30	40	IGEB	
COC(=O)c1cc(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)ccc1Cl	408767558	YLXZREQHSSLWAW-ISXXMWLLSA-N	429.885	3.201	30	40	IGEB	
COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(F)cc1	2422507	JKCZLQVEDSZRNF-DHRITJCHSA-N	430.443	3.271	30	40	IGEB	
CC1(C)SC(=S)N(/N=C2\CCCc3nonc32)[C@H]1N(O)C(=O)NC1CCCCC1	8856264	ULNXZUZVMXXPQB-SLDJAQPHSA-N	438.579	3.282	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	9453201	PPDRJLDYGLREHR-HEBPFEOISA-N	438.933	3.323	30	40	IGEB	
COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)c1	94156263	GHFVXCIDMOGUTM-XKZIYDEJSA-N	436.508	3.104	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21	100875527	OLFPMBVQWGETEM-BZZOAKBMSA-N	447.541	3.392	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1	260751972	WRGVHNRXGLLSHT-KRWDZBQOSA-N	439.537	3.290	30	40	IGEB	
COCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccc(OC)cc1	408940582	VCPZDMSCOYJGRE-CUNLUVCHSA-N	442.493	3.409	30	40	IGEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409142304	XZDBGBYCHJIFPT-GZTJUZNOSA-N	441.871	3.445	30	40	IGEB	
COC(=O)c1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3	1355024	OSRXEYHYRMYYCZ-UHFFFAOYSA-N	435.461	3.395	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1	2587674	YDDMUMJMVIGXOP-PHJXOXRPSA-N	434.492	3.104	30	40	IGEB	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1	3575018	YXOTWCOWJVDLTK-KGENOOAVSA-N	425.422	3.126	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	9059027	XSALPOSTKRJCBU-BZHIBMDNSA-N	434.970	3.180	30	40	IGEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccccc2O)NC1=O)Nc1ccc(Br)cc1	9329940	QHYWXCMSZVMEBW-IXJMWADBSA-N	447.314	3.105	30	40	IGEB	
N#CCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N)c1ccc(F)cc1	9662550	AEWOCRIACWEOHN-UHFFFAOYSA-N	430.896	3.490	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O	13685996	VVODSABULRCIAE-LJQANCHMSA-N	449.960	3.439	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc1	16805247	CSEIDHIJPJSCID-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
C=CCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nnc1[C@@H]1CCS(=O)(=O)C1	21839253	HSCSLWDCATZIOL-JRQWYPPZSA-N	435.615	3.244	30	40	IGEB	
N#Cc1ccccc1CSCCNC(=O)CN1CCC(C(=O)Nc2ccccc2)CC1	24856484	ATZKPFRMRZHESW-UHFFFAOYSA-N	436.581	3.258	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	36638745	NKOGVINBCWFULR-ATQANIKSSA-N	436.477	3.233	30	40	IGEB	
C=CCOc1ccc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	89651246	DEANAGNIPZZXCU-YRNVUSSQSA-N	442.537	3.233	30	40	IGEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1OC	102752958	BQXMIUYNUVAOEM-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)c1	102857490	KVDDOKMYZXKOJF-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245228876	IBBIXDSASPZANK-OBXVZAGXSA-N	439.002	3.168	30	40	IGEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OCC#N	409351843	WZLGNHIKCGJMPM-UYRXBGFRSA-N	443.525	3.282	30	40	IGEB	
C=CCN1CCC(NC(=O)N2CCOC[C@H]2c2c(C)nn(Cc3ccccc3)c2C)CC1	508488028	KHSKGMXRPMVEHK-QHCPKHFHSA-N	437.588	3.282	30	40	IGEB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	2796932	ZKJQWOABIJSRPF-LJQANCHMSA-N	431.876	3.075	30	40	IGEB	
CCN1C(=O)C(Cc2ccc(C#N)cc2)(Cc2ccc(C#N)cc2)C(=O)N(CC)C1=S	3298804	SCEILHPTZJCLJU-UHFFFAOYSA-N	430.533	3.197	30	40	IGEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)cc(Br)c1OCc1ccccc1	6143382	CQHXPDRJQMNOEN-UFFVCSGVSA-N	444.289	3.269	30	40	IGEB	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	19805608	HJWMAMDWRAASFM-LJQANCHMSA-N	430.457	3.389	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	34092382	GVKBWSBLZJJGMG-XWRIVVANSA-N	440.540	3.319	30	40	IGEB	
C#CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(Br)ccc21	100875340	MRIIHOKTBVJQEU-BSBNDGSWSA-N	429.295	3.366	30	40	IGEB	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@H]21	248377125	FROGISDDCMUVBR-NXYDZRKXSA-N	447.447	3.243	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1	9007586	GMFJXSYGWZIQSD-HOGKFDNTSA-N	436.508	3.243	30	40	IGEB	
O=C(O)CCC(=O)Nc1ccc(C#C/C=C/c2ccc(NC(=O)CCC(=O)O)cc2)cc1	9720847	HHYCOBOUJVFDIG-HNQUOIGGSA-N	434.448	3.358	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3F)C3CC3)CC2)cc1	12757849	SYRDTOJIAIGOCJ-UHFFFAOYSA-N	441.528	3.289	30	40	IGEB	
CC(=O)Nc1ccc(/C(C)=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1	13151856	WMTBNZIXPHFNAP-MUFRIFMGSA-N	446.515	3.246	30	40	IGEB	
C=CCN1CCN(C(=O)Cc2cccnc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015271	RLSMFTAZFOPNCA-RUZDIDTESA-N	440.547	3.402	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	32505800	RKKBSVSMJOQFIR-RYCSHZHPSA-N	446.978	3.149	30	40	IGEB	
Cc1c(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1C#N	98086811	OHBYSTNERFDQJA-ZHACJKMWSA-N	427.420	3.325	30	40	IGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccccc4F)n(CC(C)C)c3nc12	102470653	BIMPHHKDUREDFB-HFTWOUSFSA-N	429.455	3.366	30	40	IGEB	
N#Cc1c(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)sc2c1CCC2	9737932	YBMJSEKUZJNAQW-UHFFFAOYSA-N	448.595	3.019	30	40	IGEB	
C=CCN1C(=O)[C@]2(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCCN12	12363555	JNHADTJUPUDAGI-BILGYAHESA-N	427.504	3.088	30	40	IGEB	
N#Cc1cc2c(nc1N1CCN([C@H](C(=O)O)c3c[nH]c4cc(F)ccc34)CC1)CCCC2	32104667	ZFJXPOVWTOFMKG-QFIPXVFZSA-N	433.487	3.400	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cc(C)ccc2OC)cc1	100129464	XSSVIMXSBSPSIY-WMZOPIPTSA-N	434.492	3.488	30	40	IGEB	
N#Cc1ccsc1N(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1	1390638	ALZWICNGDIDANK-UHFFFAOYSA-N	440.474	3.482	30	40	IGEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@]2(NC(=O)c1cccnc1)C(F)(F)F	2438064	KQGBIKZOMNKLOD-NRFANRHFSA-N	447.413	3.391	30	40	IGEB	
CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC	8694780	XWOSHCWQRJSGDR-LFVJCYFKSA-N	449.515	3.305	30	40	IGEB	
CCN(CC)C(=O)COc1ccc(/C(C)=N/NS(=O)(=O)c2cc(C)ccc2C)cc1	9661904	GTVAIHOXOXQMDI-PTGBLXJZSA-N	431.558	3.253	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1	11913817	SEGVUSWFTVIMEN-KBXCAEBGSA-N	449.887	3.245	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(OC)c1	13732774	COBNZBSSLCZRCM-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)c(C#N)c1C	20836540	PNHSYLSZRAZNJK-BETUJISGSA-N	433.555	3.287	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301924	NNTWBQMKOSSZPN-LPDJZZSPSA-N	428.579	3.225	30	40	IGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(O)c(OC)c2)C1=O	409055357	YYDOACRNXTYYAK-ATVHPVEESA-N	425.462	3.262	30	40	IGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@H]12	409180119	WOXGKNMHOASSQZ-NFJKTXFASA-N	442.402	3.484	30	40	IGEB	
Cn1cc(/C=C2\Oc3cc(OCC(=O)NCCn4ccnc4)ccc3C2=O)c2ccccc21	504593982	LPMCSQHFAGGKGR-FMCGGJTJSA-N	442.475	3.186	30	40	IGEB	
CC(C)(C)c1cn2nc(OC[C@@H]3CCN(c4nc5c(cc4C#N)COCC5)C3)ccc2n1	2087045645	JPZUXNVNHAKGEZ-MRXNPFEDSA-N	432.528	3.271	30	40	IGEB	
Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1	2628201	NCWJOXDUIHNARK-CYBMUJFWSA-N	439.537	3.273	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	9488339	CTKMAAWMUCIHRG-HEBPFEOISA-N	438.933	3.323	30	40	IGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	13554487	YSKYGXACGDRDLS-NPWLIUPYSA-N	438.590	3.436	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1F	13693251	MNZUHISZZJXJOH-FQEVSTJZSA-N	436.443	3.094	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccn(C)n2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19290952	MDILAXQQJHUXHC-QHCPKHFHSA-N	428.536	3.416	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccn(C)n2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19290953	MDILAXQQJHUXHC-HSZRJFAPSA-N	428.536	3.416	30	40	IGEB	
CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20082374	LJBFBFPXPFCDLI-QHCPKHFHSA-N	434.536	3.468	30	40	IGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1	20393919	VSNSCYXKDQNYFT-QFIPXVFZSA-N	436.508	3.487	30	40	IGEB	
CCOC(=O)COc1c(Cl)cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC	36612825	RYRMWGBDWUIYAS-KRWDZBQOSA-N	426.922	3.062	30	40	IGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccccc2F)CC1	61997028	NTIBRLUAJIGIPI-HTDZEYJHSA-N	428.548	3.475	30	40	IGEB	biogenic
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101055916	XWIHITWJWUOGJG-OFGXNVERSA-N	445.404	3.323	30	40	IGEB	
O=C(O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1O	2320531	IMDIKIYIBHANLE-UHFFFAOYSA-N	426.388	3.195	30	40	IGEB	
Cc1ccc(S(=O)(=O)c2nc(/C=N/Nc3ccccc3)oc2N2CCOCC2)cc1	8951619	YEEWQYCKBRSABN-PXLXIMEGSA-N	426.498	3.098	30	40	IGEB	
Cc1cccc(NC(=O)CN2CCN(c3nc(C)c4c(c3C#N)CC(C)(C)OC4)CC2)c1	9306859	ZRRQGLIAJCBMOE-UHFFFAOYSA-N	433.556	3.182	30	40	IGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	33936474	FYFMUFLWXPWPAH-ORPRQENYSA-N	445.487	3.018	30	40	IGEB	
COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCO)ccc1OCCC(C)C	102705865	AAESNHZKGVRPQQ-NHFXJNLRSA-N	429.469	3.127	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1cc2ccccc2o1	102881472	NYYQSEILCSGWPM-JBCNATCCSA-N	436.464	3.170	30	40	IGEB	
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-]	409408059	OUOZJPLIIHJNSH-GVAFMPQTSA-N	446.257	3.063	30	40	IGEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COCC(F)(F)F)c1	2740582	FSYDCLPOYCBQJE-INIZCTEOSA-N	441.402	3.238	30	40	IGEB	
CS(=O)(=O)N[C@H]1c2cccc3cccc(c23)[C@H]1Sc1nncn1/N=C/c1ccco1	6499206	OTYHPEOCRWDJCG-DNYNIURUSA-N	439.522	3.344	30	40	IGEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	8974084	BMTQJQDHCZXORC-WFJJUKAGSA-N	436.942	3.020	30	40	IGEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/c1ccccc1OC(F)F	9438861	XHNITXLNMHYIMX-SRZZPIQSSA-N	442.513	3.167	30	40	IGEB	
C=CCc1cc(C(=O)N[C@H]2C[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]32)ccc1OC	19211843	SLFKTHNTFYBBGG-HJNYFJLDSA-N	440.565	3.171	30	40	IGEB	
C=CCNC(=S)N/N=C/c1ccc(O[C@H](NC(=O)CC)C(Cl)(Cl)Cl)cc1	19833272	PGHVLHBONWGOMS-MNUWJXFPSA-N	437.780	3.272	30	40	IGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102508364	JJLOGVLMDFNQAE-GHNGSUTGSA-N	438.465	3.365	30	40	IGEB	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1Cn1cc(Br)cn1	2792325	QLAUDLFAIKMEKH-DENHBWNVSA-N	443.277	3.403	30	40	IGEB	
CN(CCC#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	3287005	IQSBUWYUWOOKLJ-UHFFFAOYSA-N	429.816	3.008	30	40	IGEB	
COCCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C	3360242	IPTJCZOQYNMEQM-SOFGYWHQSA-N	426.469	3.102	30	40	IGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1	8902871	CXBAZUMTXMHNND-JOCHJYFZSA-N	448.498	3.460	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	9227563	DAGXRYAUGIGMRX-UHFFFAOYSA-N	447.944	3.293	30	40	IGEB	
N#Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1	10588427	IDCZQLUGVNJIDE-JOCHJYFZSA-N	427.460	3.081	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(F)ccc3n2C)cc1	11853058	REQFGCVYBLNGKO-XTQSDGFTSA-N	445.541	3.483	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	35402099	SHYUYFLURHUERK-YHJVDBJQSA-N	427.497	3.261	30	40	IGEB	
C[C@@H]1CC[C@H]2[C@@H](CN3CCN(c4ccccc4F)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	61997622	UDPFOMKNYCYJOB-MFMFHFLBSA-N	428.548	3.473	30	40	IGEB	biogenic
CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccccc1	96299943	RHNOZQFJMQYBFV-XGIGFIBQSA-N	431.539	3.032	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1	226084112	WRGVHNRXGLLSHT-QGZVFWFLSA-N	439.537	3.290	30	40	IGEB	
C=CCOc1cc2c(ccc1=O)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]2NC(C)=O	1868275	SQRXXHUEVDHZGY-SFHVURJKSA-N	425.481	3.428	30	40	IGEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cccc(Br)c2)c1	6286940	QQHLFFVIMLDKHV-WOJGMQOQSA-N	441.376	3.020	30	40	IGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9333957	BZDMHZFMRRSMKJ-WOOAAIBNSA-N	427.432	3.107	30	40	IGEB	
O=C(Cc1c(F)cccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	9448643	WWJYTXDCEZCXHI-HJBZLIQNSA-N	438.933	3.323	30	40	IGEB	
CC(C)CCn1cnc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2Cc1ccccc1	9963003	KMRRFWOOUYDADL-UHFFFAOYSA-N	427.508	3.374	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)O)c(OC)c1	13454270	RSBCTAZYOOYJAC-HXUWFJFHSA-N	443.427	3.286	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)c(OC)c1	18054688	FYVUOMABKFKUCF-LJQANCHMSA-N	445.855	3.410	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC	102926110	CWPWXPROMAJVLY-BXAQKGHLSA-N	429.494	3.366	30	40	IGEB	
C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105083728	MGWZAQMXRJOTPI-KHESLQRKSA-N	428.539	3.074	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCC	409073006	FTCQZAQGZRZKPR-CPNJWEJPSA-N	436.464	3.497	30	40	IGEB	
CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1	9599549	QRJUOCNYRGLMIX-OAHLLOKOSA-N	445.566	3.160	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	13557284	ZTRTTYJMSJAMGC-NCUQJHPUSA-N	448.997	3.222	30	40	IGEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	16741129	AKUGODNKBWLXNK-AYGAQVIVSA-N	431.377	3.097	30	40	IGEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCCC2)CCO1	19015958	BBAYGXZXULDFCX-AREMUKBSSA-N	433.552	3.381	30	40	IGEB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@@H]2c2ccccc2C)c1	58306447	ACLUAXJMFMADST-FQEVSTJZSA-N	449.459	3.447	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1Cl	102879749	JDEDNGIVKAVBJS-WOOAAIBNSA-N	429.904	3.117	30	40	IGEB	
COc1cc([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	222321297	RSJWSARTQZSJNS-XMZNXZFISA-N	433.420	3.250	30	40	IGEB	
C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CCCC3	3318738	JORIXTRIFIYPSG-UHFFFAOYSA-N	434.587	3.239	30	40	IGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1cccs1	8834260	CAQDLEPAHYXQIJ-APFMSCDFSA-N	449.579	3.260	30	40	IGEB	
Cc1cc(C)nc(/N=C(\NCCc2c[nH]c3ccccc23)NC(=O)c2ccccc2N)n1	9242798	NBCXZCKQRAKXTC-UHFFFAOYSA-N	427.512	3.407	30	40	IGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9580940	UQOCFKWBLXQZFK-ZPTLURPKSA-N	434.583	3.461	30	40	IGEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(=O)OC)cc1)C(C(=O)OCC)=C(C)N2	13114406	AZDKDAYYLKIPII-INIZCTEOSA-N	441.509	3.229	30	40	IGEB	
COc1cc(/C=C2/SC(=S)N(c3ccc(C#N)cc3)C2=O)ccc1OCC(=O)O	15011932	XAGKDTUWPDHYQF-RQZCQDPDSA-N	426.475	3.436	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	32634520	NEMMQWXSRBLPTH-VYJDPBSCSA-N	430.979	3.386	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	35898393	YVIYASXQOCHWKN-JLBUNGTFSA-N	442.468	3.161	30	40	IGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl)C1CC1	101060629	KROTXHSGEACMDF-BHQQRDBZSA-N	449.779	3.114	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1	102529720	JEMPUNZOJLIUGA-MOBKVPTQSA-N	438.524	3.386	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	102862492	JWDCDDDKMPALTF-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1	223883136	HWTBJQMNRDYQME-UHFFFAOYSA-N	432.542	3.219	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409328366	SYGKZGIIORCGAP-AWEZNQCLSA-N	442.570	3.451	30	40	IGEB	
C[C@@H](NC(=O)c1cnc2c(c1)c(O)nc(=O)n2C)c1ccc(-c2cccc(C#N)c2)cc1	542062747	UGEMORIYNDPDQZ-CQSZACIVSA-N	425.448	3.064	30	40	IGEB	
CCCCCCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C	3766874	AWZCGDAXCQMINQ-UHFFFAOYSA-N	442.516	3.373	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)cc1	6193501	OKMRHADTLAHXMC-HOGKFDNTSA-N	438.524	3.473	30	40	IGEB	
N#Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1	9055765	DYHAUYGXMZSJKB-UHFFFAOYSA-N	425.400	3.154	30	40	IGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2)c1	12817693	GMZLFASPBOUXOK-UHFFFAOYSA-N	438.439	3.108	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1	14140266	OLPBNOFHAKQJLM-UHFFFAOYSA-N	447.442	3.031	30	40	IGEB	
CNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(F)cc2)S1	18093523	YDRAGTCMYREUKT-IPQBESIJSA-N	445.516	3.153	30	40	IGEB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	102952303	FWEVFHHPHVUQOP-YUHFKEIZSA-N	434.518	3.006	30	40	IGEB	
COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(OC)c(OC)c2)cc1OC	902937	JACIFTCYTJAYNH-JOCHJYFZSA-N	441.480	3.248	30	40	IGEB	
COc1ccccc1-n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O	9440209	PHKOCNBJHAPCJW-UHFFFAOYSA-N	425.238	3.417	30	40	IGEB	
CC[C@H](C)[C@@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O	12893711	XBSOMFHBXWLKPH-ZPQSMSLMSA-N	425.481	3.213	30	40	IGEB	biogenic
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	19643325	FYFMUFLWXPWPAH-YHJVDBJQSA-N	445.487	3.018	30	40	IGEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc(C(N)=O)cc4)C3=O)n2)cc1	100005438	SPEGZYGWJMNBEE-BWAHOGKJSA-N	434.481	3.108	30	40	IGEB	
CCOC(=O)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1	408740506	GOJCAKXTXAZARA-RSFOSLOZSA-N	429.885	3.283	30	40	IGEB	
COc1cc(/C=N\Nc2ccc(Br)cc2)ccc1OCC(=O)N1CCOCC1	409213348	SQDZTWHIYVNFEC-XKZIYDEJSA-N	448.317	3.141	30	40	IGEB	
C=CCN1C(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C(=O)NC1=S	409375767	OYZHTTHBLOYPFL-MOSHPQCFSA-N	449.532	3.134	30	40	IGEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2	8996688	ANZQXWZLYWSBES-OAQYLSRUSA-N	429.432	3.026	30	40	IGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1	20171997	FMLPWXCSWWZWFI-QFIPXVFZSA-N	436.508	3.400	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)c1	32501583	BFFBWGSLCXXKJO-ZOSYWJFYSA-N	446.569	3.016	30	40	IGEB	
N#CCn1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc2c1=O	58449057	RORUYLWENXVNNB-UHFFFAOYSA-N	427.430	3.261	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(CC)cc2)S(C)(=O)=O)s1	225693947	ZZSFYFOTGDKBIN-LBPRGKRZSA-N	426.589	3.172	30	40	IGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)O)c2ccccc12	409300484	ZEECLCOWXWNDNC-UHFFFAOYSA-N	439.269	3.389	30	40	IGEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1	409302805	GPQRZQUKTJZXMU-UHFFFAOYSA-N	443.301	3.029	30	40	IGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	8981551	NMZXEJFIMLISCP-WOOAAIBNSA-N	427.432	3.107	30	40	IGEB	
CCOc1cc(/C=N/O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	9033425	IUMMRDLSWMGRRM-MJDKSPQASA-N	438.480	3.242	30	40	IGEB	biogenic
C=CCN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1	14098358	XFCSCEZHVHFPDL-UHFFFAOYSA-N	428.601	3.156	30	40	IGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccnc2)cc(OC)c1OC	18198209	ZMOCWUBOVWDSRZ-LHSJRXKWSA-N	433.468	3.115	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	20029087	CJLKVARVSZTLMS-YHJVDBJQSA-N	427.497	3.261	30	40	IGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc(OC)cc2)S1(=O)=O	20085775	TYJNHXRUTNZRBG-UHFFFAOYSA-N	444.509	3.418	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)c1	32504032	BBNPIHSPPZVFNF-RRQHQGNBSA-N	448.997	3.488	30	40	IGEB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)c1	35289478	MLCADYUURVPVGY-UHFFFAOYSA-N	448.548	3.437	30	40	IGEB	
N#CCCSc1ccccc1NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O	95953411	TXWBEKASKABADR-HSZRJFAPSA-N	434.521	3.414	30	40	IGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1	102511415	XGOSUXVFOGVFHW-MOBKVPTQSA-N	448.498	3.303	30	40	IGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2sc(C)nc2C)C(=O)C(=O)N1CCCN(C)C	102875846	XWDXMAKGTDMBDS-SELCWUDQSA-N	429.542	3.142	30	40	IGEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c1	223883059	MMFUTVDCFSPVKW-UHFFFAOYSA-N	432.542	3.219	30	40	IGEB	
Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1	409000558	TYEMKLIGHQDPGZ-UHFFFAOYSA-N	440.459	3.294	30	40	IGEB	
CC(C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409343994	GEOGIXWXBCKDQK-UHFFFAOYSA-N	447.245	3.442	30	40	IGEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)ccc1OC(C)C	804422	ZBGQVPAFBNNKIG-KRWDZBQOSA-N	425.485	3.060	30	40	IGEB	
CC(C)(C)c1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)CS2)cc1	2060003	LGOCSPLHZRDJNF-CIAFOILYSA-N	431.539	3.305	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N/N=C2\C(O)=Nc3c(Br)cc(F)cc32)cc1	2644512	WKJWFQQRSXGIFL-UHFFFAOYSA-N	442.266	3.271	30	40	IGEB	
C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)c2C#N)C1	3417131	VCXWODCWVFJZMI-NPMABZOXSA-N	434.521	3.077	30	40	IGEB	
COc1ccc(CN/N=C/c2cc(I)c(O)c(OC)c2)cc1OC	20195757	LGSPYBOAUVPKJK-KEBDBYFISA-N	442.253	3.146	30	40	IGEB	
COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1[N+](=O)[O-]	409041769	JQPACWZQRHWZQF-UHFFFAOYSA-N	426.425	3.101	30	40	IGEB	
C/N=C1/S/C(=C\c2cc(OC)c(O)c(Br)c2Br)C(=O)N1C	980677	WOJYCUUESAWVSN-LWMKNSOKSA-N	436.125	3.458	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(O)c1	4767401	DXBGEEHCVDWSJQ-NQZBTDCJSA-N	439.508	3.491	30	40	IGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc2c(c1)OCO2	13424075	PPNJRDZFEICCFF-JHGXHUTESA-N	441.465	3.094	30	40	IGEB	
C#CCn1/c(=N\C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(OC)ccc21	101133223	AGBOXXVTMHIJBB-GHVJWSGMSA-N	442.562	3.167	30	40	IGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301196	KKASJXGKJXIKCW-SBONIWPVSA-N	443.594	3.448	30	40	IGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312417	UKXCFPALOBRUHN-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C1	408726344	BGDNKHRFQCCTOU-VERHTMNUSA-N	448.391	3.436	30	40	IGEB	
N#CCCN(CCC#N)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1	3293292	MZBRSLBPOVZIQZ-UHFFFAOYSA-N	442.928	3.361	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	8974232	DJCIAGRPORCARH-PFANNTFUSA-N	426.972	3.246	30	40	IGEB	
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(OC(C)=O)c(OC)c2)c1	9348918	AZFVIQOMQJBTGX-SRZZPIQSSA-N	428.470	3.441	30	40	IGEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1OC	22607033	QEHMSGLITYLISJ-LJQANCHMSA-N	436.512	3.342	30	40	IGEB	
C=CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc23)nnc1[C@@H]1CCS(=O)(=O)C1	24926092	NDVPVJYOSOSHNG-ZIAGYGMSSA-N	430.555	3.211	30	40	IGEB	
CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	100549786	WKLPLHUPPYUENY-UDIRQSBCSA-N	445.641	3.428	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCO)cc1OC	102881617	QFVPGFVDWZXEDT-LFVOPCPISA-N	431.872	3.161	30	40	IGEB	
CN1/C(=C/C(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)C(C)(C)c2ccccc21	103664831	PHWPSOHRPOORJT-XDHOZWIPSA-N	431.583	3.305	30	40	IGEB	
COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCC(=O)O	409089760	KBYXMQFDYVBXMC-QPEQYQDCSA-N	432.226	3.266	30	40	IGEB	
COc1cccc(C(=O)N2CCN(c3oc(-c4ccc(OC)c(OC)c4)nc3C#N)CC2)c1	8844473	TZRQJQLNVBPQQS-UHFFFAOYSA-N	448.479	3.201	30	40	IGEB	
C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCc1nc(N)nc(N)n1	9949574	BEBKOTJFCYYYQW-UHFFFAOYSA-N	446.540	3.352	30	40	IGEB	
COc1cccc(/N=C2/NN=C(c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CS2)c1	12607908	MIDCXEBZCSZCOQ-CYBMUJFWSA-N	430.555	3.134	30	40	IGEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)n[nH]c1=S	12823672	XAUVECYQRAKUOH-UHFFFAOYSA-N	432.487	3.343	30	40	IGEB	
O=C(Cc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12998660	MEOAKRSYWXTGMD-UHFFFAOYSA-N	436.331	3.101	30	40	IGEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1	16007894	JEPKITOAYDQUSG-UHFFFAOYSA-N	438.600	3.164	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20265627	SICIVVVNDVBRRO-LJQANCHMSA-N	430.526	3.295	30	40	IGEB	
COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1	32579349	YLZAFMNZXIOSCD-HNNXBMFYSA-N	449.536	3.090	30	40	IGEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(/C(O)=N/c3nnc4ccc(Cl)nn34)cc2)C1	32860465	UJAYTPSTXWWCJG-STQMWFEESA-N	448.936	3.081	30	40	IGEB	
C[C@@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C(=O)N(CCC#N)c1ccccc1	36204379	SCSXYCOSNZRDPN-QGZVFWFLSA-N	436.464	3.299	30	40	IGEB	
Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C	48272577	ZDEOJBDBCYKNSP-CIAFOILYSA-N	427.522	3.436	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101306552	TYLCTUUIYHZJGF-QNWGQDPCSA-N	434.970	3.180	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c(OC)c1	102740182	YRWLRZYTKYFBAD-MOBKVPTQSA-N	447.491	3.412	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)c1OC	102740248	MRSDZZZNIUTPFP-MRJHHRETSA-N	449.507	3.168	30	40	IGEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccco2)nc1C	102876943	PVUBLISDOAAJQK-SXWSKBOKSA-N	428.422	3.441	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)cc1OC	104240018	NIWKYXAATRLNTH-GHNGSUTGSA-N	437.477	3.490	30	40	IGEB	
COC(=O)c1ccc(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1Cl	408759435	DZJSLUHJUKSITP-ISXXMWLLSA-N	429.885	3.201	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1	408975092	JZHCRRODJSDDRG-DMCOBNCRSA-N	433.420	3.395	30	40	IGEB	
COC(=O)COc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(F)cc2)cc1	16606331	NUJVSBRLDPFWRM-XDHOZWIPSA-N	425.412	3.255	30	40	IGEB	
N#Cc1ccc(OCCOC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1	23575067	QETMFDBFPPTLOS-KRWDZBQOSA-N	448.928	3.235	30	40	IGEB	
CC(C)N1CCC(N(C)C(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)CC1	58133769	PMJYPJLHOOFJKO-UHFFFAOYSA-N	425.533	3.354	30	40	IGEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(OC(C)C)cc1	102737285	DCGJEYIJBRMXFR-JBCNATCCSA-N	440.544	3.187	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccc(C)cc1	224478095	WWROWJVXJFWLTC-NRFANRHFSA-N	428.554	3.281	30	40	IGEB	
CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OC	409106407	RSHVKLJWINMBAP-GIJQJNRQSA-N	442.213	3.448	30	40	IGEB	
O=C(COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccccc1F	409347877	RGTWHBVSBRRMDW-UHFFFAOYSA-N	432.411	3.141	30	40	IGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1	6073509	WLXFXBKJXUXUQD-OAHLLOKOSA-N	427.888	3.013	30	40	IGEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccs2)s1	8845840	QBCJJILILSZGKL-INIZCTEOSA-N	441.490	3.462	30	40	IGEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1	9059179	MSAPOKMVDDAYDA-RUDKWAFVSA-N	440.525	3.434	30	40	IGEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C[C@H](C)O1	9065629	CSGMGQHZWLTNJH-CMKODMSKSA-N	429.524	3.209	30	40	IGEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(C(F)(F)F)cc4)c(C)c(C)n23)n(C)c1=O	10101749	UPEWCWCVAPMBLF-UHFFFAOYSA-N	431.418	3.350	30	40	IGEB	
N#Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1	10588424	IDCZQLUGVNJIDE-QFIPXVFZSA-N	427.460	3.081	30	40	IGEB	
C=CCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1-c1ccco1	23201932	IXRLZICGSLEVSX-UHFFFAOYSA-N	425.470	3.270	30	40	IGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1	59397879	GRXYYBIRTRDEJU-HYARGMPZSA-N	439.449	3.435	30	40	IGEB	
CCCn1/c(=N/C(=O)c2c(F)cccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9158092	ZEZYGOLRCAGXKY-VFCFBJKWSA-N	433.418	3.259	30	40	IGEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccnc2)s1	9243245	YDDDHSOVIGYXAF-VOJFVSQTSA-N	434.477	3.348	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@]12C(=O)Nc1ccccc12	10339260	QJXYDSJJQOBMOD-SPSFWMDKSA-N	436.489	3.102	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(C)cc1)S(C)(=O)=O	13686149	UQLNCRZGVWKRNV-HXUWFJFHSA-N	429.542	3.094	30	40	IGEB	
CCN1C/C(=C/c2ccc(-n3cncn3)cc2)C(=O)/C(=C/c2ccc(-n3cncn3)cc2)C1	40047084	PJGQADDEUCEDMZ-ZCJKAFFOSA-N	437.507	3.220	30	40	IGEB	
CCOc1cc(C#N)cc(Br)c1OCC(=O)NC[C@@]1(O)CCc2ccccc21	89990931	IGGIKCWUBBVYCC-NRFANRHFSA-N	445.313	3.048	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102799984	CAZYVAVFRVDUDW-WOOAAIBNSA-N	426.425	3.062	30	40	IGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	102803910	BRQUXMUKEMQOAH-NHFXJNLRSA-N	448.431	3.405	30	40	IGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102804750	AQVDBZIIJZCRKU-YDJIHCHBSA-N	448.431	3.405	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)s1	225822974	PGMYBVBDZHVRAD-ZDUSSCGKSA-N	426.589	3.226	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1C#N	9463833	QSRDVTZSEDTUNJ-UHFFFAOYSA-N	443.525	3.149	30	40	IGEB	
Cc1nn(-c2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2C#Cc2ccccc2)c(C)c1C	19557305	HAMNQJJHAKSZAG-HSZRJFAPSA-N	447.560	3.114	30	40	IGEB	
C=CCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3F)s2)cc1	27664581	JFOCTKWHEUUWLX-UHFFFAOYSA-N	433.486	3.468	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1	102500776	RTAIETSIFUKUBK-HFEWCJDKSA-N	448.523	3.025	30	40	IGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cnn1-c1ccccc1	102862015	DVCDCWPDBMOWQK-MOBKVPTQSA-N	430.508	3.164	30	40	IGEB	
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C(O)[C@@H](C[C@@](C)(O)C(=O)O)NC1=O	253389725	ZLIYAXUPOBJNFP-SHOCLYOUSA-N	445.556	3.159	30	40	IGEB	biogenic,in-vitro
CC(C)(C)c1nnc2sc(SCC(=O)N(CCC#N)c3ccccc3F)nn2c1=O	8943367	CPFOYKIQJMQILQ-UHFFFAOYSA-N	446.533	3.022	30	40	IGEB	
COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)cc1	13801661	HBAFDUZZJBFMKM-QKLQHJQFSA-N	445.523	3.176	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	16736481	YYLPWMUFBYLOJC-LJQANCHMSA-N	444.415	3.357	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32634582	KLYKMQVDGZPXOT-YKHTYXQRSA-N	445.404	3.487	30	40	IGEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cc(OC)c(O)c(OC)c1	49548338	QCBJPUDWNOBUFS-SFHVURJKSA-N	427.457	3.051	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314690	ZKOMEJCNEYJINQ-OLRZEJHZSA-N	436.505	3.117	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-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	222316276	SBRDHGUGPWVQIN-KWDMWXBGSA-N	433.420	3.250	30	40	IGEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc12	2396054	IYIYKOVXJUTGOQ-MZJWZYIUSA-N	446.511	3.299	30	40	IGEB	
COc1cc(CC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc(OC)c1OC	3327825	FBBNTQCDNRCPPY-UHFFFAOYSA-N	444.509	3.249	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cc(OC)ccc1OC	12412946	NASZFCZDPGXVOD-PONJGIIJSA-N	439.464	3.090	30	40	IGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN([C@H](C(=O)N2CCCC2)c2ccccc2)CC1	12898392	AWWZKGDSBAHRAG-NRFANRHFSA-N	431.496	3.292	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O	19015639	WRDXGNDIIIEETC-QFIPXVFZSA-N	426.520	3.473	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)cc1	32503752	NNYQRHIBNIWADQ-RRQHQGNBSA-N	448.997	3.488	30	40	IGEB	
Fc1c(F)c(F)c(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(F)c1F	103428742	FVMLDEVWLFLJOD-OPVMPGTRSA-N	427.381	3.214	30	40	IGEB	
C=CCOc1cc2c(ccc1=O)-c1c(cc(OC)c(OC)c1OC)CC[C@H]2NC(C)=O	4962574	SQRXXHUEVDHZGY-GOSISDBHSA-N	425.481	3.428	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(C)cc1	8834070	CPDZDRQTQYGRLS-HVEIJDALSA-N	430.507	3.253	30	40	IGEB	
CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c(C#N)c1C	10059505	BNUVIDYXNUCYRS-UHFFFAOYSA-N	431.495	3.003	30	40	IGEB	
CCn1c(SCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccc(Cl)cc1	13100952	LIGDRCODXUPZKR-FQEVSTJZSA-N	449.964	3.308	30	40	IGEB	
C#CCOc1ccc(CN2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)cc1OCC	72394266	XRZFURBVIVYLPY-LJQANCHMSA-N	428.554	3.275	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301829	AXOZANKPYIDMKI-FZVFMAQTSA-N	448.997	3.488	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1	102529712	JEMPUNZOJLIUGA-HOGKFDNTSA-N	438.524	3.386	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)NC2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(C)cc1	224480249	GETYWPHTPWIECN-UHFFFAOYSA-N	441.597	3.196	30	40	IGEB	
C/C(=N\Nc1nc2c(c(O)nc(=O)n2C)n1CCCOc1ccccc1)c1ccccc1	585158450	WFNNZAWCYURTKH-WGOQTCKBSA-N	432.484	3.141	30	40	IGEB	
COc1ccc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(N3CCOCC3)n2)c(OC)c1	8403301	BFXBLFZWQNWUIO-BUVRLJJBSA-N	449.515	3.223	30	40	IGEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1	13725614	HCOUUFBZRHJUEZ-IBGZPJMESA-N	429.904	3.274	30	40	IGEB	
COc1ccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	15890510	HFHKJXTVHMBVMB-MFHOCOOASA-N	444.578	3.320	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	19015548	GEWWEZDDOZZEIW-DEOSSOPVSA-N	426.520	3.473	30	40	IGEB	
Cc1c2c(cc3c1O/C(=C\c1ccccc1F)C3=O)CN([C@@H]1CCS(=O)(=O)C1)CO2	54333113	LUJPZBRHWHANOG-OSSOMXAKSA-N	429.469	3.089	30	40	IGEB	
C=CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC	59139802	YPDDFUWARLNXMN-UHFFFAOYSA-N	439.331	3.011	30	40	IGEB	
COC(=O)[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@H]2[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	70665200	QJKIDXTXZKTSLZ-RLWOSIDBSA-N	444.499	3.454	30	40	IGEB	biogenic
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCOC)ccc1O	102436846	VOXIPRRFWYPERY-JBCNATCCSA-N	441.480	3.176	30	40	IGEB	
N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)Nc5ccccc5)CO[C@H]34)n2)c1	5434067	FVDXKIRVKPHSBL-DXBBTUNJSA-N	443.463	3.211	30	40	IGEB	biogenic,in-vitro
C=CCc1ccc(OC[C@H](O)CN2C(=O)[C@@H](C)N(c3ccc(F)cc3)C2=O)c(OC)c1	12900908	XGZCDEYMWGWZOJ-DNVCBOLYSA-N	428.460	3.160	30	40	IGEB	
C[C@@H](OC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CCCCC1	22114343	WYQJSXVPINQYOD-GOSISDBHSA-N	433.508	3.358	30	40	IGEB	
CCOC(=O)c1c(C)oc2ncn(CC(=O)/C=C3/N(C)c4ccccc4C3(C)C)c(=O)c12	27990369	MQOMESRGHUWGQR-WOJGMQOQSA-N	435.480	3.355	30	40	IGEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O	253529945	ZLOWCUJLNZQMBH-LDVJMBRRSA-N	428.488	3.339	30	40	IGEB	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCC(N)=O	409227685	ZSRVUYWDMBBIMW-UHFFFAOYSA-N	444.915	3.256	30	40	IGEB	
Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2C)cc1C	9095841	NMYJSSROSFOREI-UHFFFAOYSA-N	434.525	3.216	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C[C@H]2CCCO2)n(C2CCCCC2)c1C	9866684	DBDCLYWENIRXIG-QGZVFWFLSA-N	443.577	3.378	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	13555365	WLOFSCXKPNRHFK-UBVSJIKJSA-N	442.606	3.349	30	40	IGEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1cccs1	13843797	BSHBPSGQOSMUEN-QNNPSDNZSA-N	438.552	3.446	30	40	IGEB	
Cc1cc(C)n(-c2nncn2/N=C/c2cc(Br)cc(Br)c2O)n1	16283388	JZPKVYGXXHOQGV-NGYBGAFCSA-N	440.099	3.193	30	40	IGEB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	17101280	CDWMOKVIGZULOL-KWMZMRFFSA-N	437.451	3.223	30	40	IGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	20309903	MXWOWJDJVOXGRW-FQEVSTJZSA-N	439.468	3.057	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101301027	PPDRJLDYGLREHR-ZWTLYLSISA-N	438.933	3.323	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	102865097	BDMPFBTWTRGRKW-YDJIHCHBSA-N	440.452	3.370	30	40	IGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)O)c1	409300001	WOVCQAJYHHZJTJ-LLVKDONJSA-N	430.258	3.202	30	40	IGEB	
O=S(=O)(c1ccc(N/C(S)=N/c2ccc(OC(F)F)cc2)cc1)N1CCOCC1	8687386	YHNBEBQABZWPBB-UHFFFAOYSA-N	443.497	3.338	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	8872272	XDIVXCLOIZIXDW-PXLXIMEGSA-N	440.508	3.215	30	40	IGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1OC	9070436	FQHBZFWWBAUPKG-JBCNATCCSA-N	442.512	3.450	30	40	IGEB	
C=CCc1ccc(OC[C@H](O)Cn2cnc3cc(Cl)c([N+](=O)[O-])cc3c2=O)c(OC)c1	12742612	KSTPDSVAVCULOH-CQSZACIVSA-N	445.859	3.135	30	40	IGEB	
COc1ccccc1NC(=O)CN1CCN(c2nc(C(C)C)c3c(c2C#N)CCC3)CC1	13607202	DCMDTJOQKYXKAP-UHFFFAOYSA-N	433.556	3.335	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O	13686294	XFQSZTUVKXEBPP-IBGZPJMESA-N	449.960	3.439	30	40	IGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(OC(F)(F)F)cc1	16006078	FHPREPAUBWWEEQ-UHFFFAOYSA-N	427.404	3.308	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1	101288125	LXKXICXJIRWQRC-HOGKFDNTSA-N	444.491	3.355	30	40	IGEB	
C[C@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c(/C=N/Nc2nnn[nH]2)cc1[N+](=O)[O-]	108925555	LBYWWIAYPJLGJE-ZMMWMTRVSA-N	427.513	3.312	30	40	IGEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1	226086011	XIGVCTKWPBYPEK-UHFFFAOYSA-N	427.526	3.381	30	40	IGEB	
COc1ccc(OC)c(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1	408536261	QTZKZBZJQQHPCL-AWEZNQCLSA-N	446.257	3.068	30	40	IGEB	
CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c2ccccc21	1889209	IEQZPGPXMMJCFR-ZCXUNETKSA-N	441.827	3.302	30	40	IGEB	
C=CCN(C(=O)CN1C(=O)c2ccccc2C1=O)C1(C(=O)Nc2ccccc2)CCCC1	3270881	VOTHLFPANHVUNH-UHFFFAOYSA-N	431.492	3.249	30	40	IGEB	
O=C(O)COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1	8695522	KLPHSUSZCYEHFF-OEAKJJBVSA-N	433.472	3.125	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)c1	32507169	MNNGDKSADCKIOW-LPDJZZSPSA-N	428.579	3.456	30	40	IGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101300919	AFXGFICXEYNRNO-OOADYSHXSA-N	436.942	3.020	30	40	IGEB	
CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCN(C)C	102493094	PMYVDDFDPGBYRS-MOBKVPTQSA-N	438.524	3.386	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2Cl)/C1=C(\O)c1ccco1	102929302	NBPPVUKRJYCVFH-WOOAAIBNSA-N	430.888	3.077	30	40	IGEB	
C=CCOC(=O)[C@H]1[C@H]2NC(=S)N(Cc3ccc4c(c3)OCO4)[C@@]1(C)Oc1ccccc12	106549958	QAYYWZOQCSSFSR-QTEQDKRBSA-N	438.505	3.301	30	40	IGEB	
N#Cc1ccnc(O[C@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c1	575613057	NZFVIGGWPDAASE-LBPRGKRZSA-N	428.333	3.009	30	40	IGEB	
N#CCCN(C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)c1ccc(F)cc1	9666325	OJLCCYBTNYJQRH-GOSISDBHSA-N	446.866	3.069	30	40	IGEB	
CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)S2)cc1	32139000	VPMABLJQRPACMC-OVCLIPMQSA-N	430.398	3.499	30	40	IGEB	
NC(=S)N/N=C/c1cn(Cc2ccc(I)cc2)c2ccccc12	33774707	GIQSXFWNMOSCCZ-AWQFTUOYSA-N	434.306	3.461	30	40	IGEB	
N#Cc1c(F)cccc1NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	40122790	VWTDHNZCPMJAIT-QHCPKHFHSA-N	430.483	3.267	30	40	IGEB	
Cc1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408536322	QVLKNPMRAFYTCX-CQSZACIVSA-N	447.232	3.201	30	40	IGEB	
O=C1CN/C(=N\N=C\c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)N1	16491871	FAFPSOJYUTZCRC-PGGKNCGUSA-N	427.295	3.315	30	40	IGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2)cc1	16737210	YRPVNMJDDCSNGP-OAQYLSRUSA-N	425.481	3.445	30	40	IGEB	
COc1cccc(Nc2nc(NCCN3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)c1	20649460	PNVAGYXCABFNIB-UHFFFAOYSA-N	437.544	3.301	30	40	IGEB	
Cc1c(NC(=O)CSc2nc3ccccc3n2CCC#N)c(=O)n(-c2ccccc2)n1C	8707477	MGJAAEFYEOGVMW-UHFFFAOYSA-N	446.536	3.479	30	40	IGEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	8846493	JQSXIPMWBBVBMH-GOSISDBHSA-N	428.372	3.177	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1cccs1	16804940	QFRJUDWUWMOSRF-WPNIOXTASA-N	440.521	3.165	30	40	IGEB	
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)o1	40133878	VKZISRFQIDNXRD-UHFFFAOYSA-N	426.454	3.150	30	40	IGEB	
COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nc(N)cc(N)c3C#N)c2C)cc1	48264751	JOAIYRQHONNWLX-UHFFFAOYSA-N	435.509	3.287	30	40	IGEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2	8996689	ANZQXWZLYWSBES-NRFANRHFSA-N	429.432	3.026	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(Br)c1	13127268	VFHQYXLFUXAKER-SFHVURJKSA-N	444.329	3.374	30	40	IGEB	
COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(-n3ncc(C#N)c3N)n2)cc1	13957729	MHXZZZOOLKSWFT-UHFFFAOYSA-N	429.444	3.016	30	40	IGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1	20171999	FMLPWXCSWWZWFI-JOCHJYFZSA-N	436.508	3.400	30	40	IGEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1	22908165	GXIGKOJOQYRYFG-NRFANRHFSA-N	430.533	3.474	30	40	IGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc4c(c3)OCC(=O)N4)c2)c1	32908413	YNVOQVURXOFICM-UHFFFAOYSA-N	426.428	3.456	30	40	IGEB	
Cc1ccc2c(c1)N(Cc1cccc(C#N)c1)N=C(C(=O)N1CCCCCC1)S2(=O)=O	49402718	RADHUYDTQSUDPN-UHFFFAOYSA-N	436.537	3.377	30	40	IGEB	
Cc1c(C(=O)NC2CCCCC2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2	70040209	VINXBTJYMIUWIZ-UHFFFAOYSA-N	441.539	3.468	30	40	IGEB	
CC(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302270	PMULJQVOEVFKBT-SFEJASTKSA-N	444.578	3.490	30	40	IGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319142	XJOGATJZEDQJIA-UGJKGHESSA-N	437.631	3.489	30	40	IGEB	
Cc1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1	102956679	GWQZGYKFYREBON-UHFFFAOYSA-N	436.518	3.097	30	40	IGEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218212030	BDXKGNWLCWZTAO-AOIWGVFYSA-N	434.311	3.462	30	40	IGEB	
N#Cc1cc2c(nc1N1CCC(Cn3nc(-c4ccc(F)cc4)ccc3=O)CC1)CCOC2	1775974264	ZJZNVTYOUZIGTQ-UHFFFAOYSA-N	445.498	3.305	30	40	IGEB	
O=C1O[C@@H](C[N+]2(Cc3ccc([N+](=O)[O-])o3)CCCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1	4722212	CFHDOHIVNHALCZ-HSGPEQJXSA-N	448.412	3.045	30	40	IGEB	
COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1	13423873	XNMIZHIKJCMCRA-JEBJBBSMSA-N	427.482	3.072	30	40	IGEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2cccnc2)C1	19015826	XEEXEEYMVONOKO-SANMLTNESA-N	441.535	3.306	30	40	IGEB	
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCC(C(=O)N2CCOCC2)CC1	32155525	ZLSZIJSZRNGVKK-UHFFFAOYSA-N	435.549	3.420	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1	32504041	OENGLXHZWDYMMP-FZVFMAQTSA-N	448.997	3.488	30	40	IGEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](C)NC(=O)c1ccco1	38535167	HRMZLCCYUBSAEM-HNNXBMFYSA-N	437.525	3.230	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	102925218	MMRYXTJNGCRHKX-MRJHHRETSA-N	440.927	3.402	30	40	IGEB	
COCc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)ccc1OC	2733199	GXGCUTVYJGPIQZ-AWQFTUOYSA-N	445.505	3.095	30	40	IGEB	
CCOC(=O)c1ccc(-c2nnc(/N=C(\O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)cc1	20496087	YJXJQOIKUBRPCP-UHFFFAOYSA-N	427.329	3.366	30	40	IGEB	
COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)cc1	20713665	FFOVSIKOQGHYFD-LPYMAVHISA-N	436.508	3.104	30	40	IGEB	
C=CCn1c(C)nnc1SCC1=C(C(=O)OC)[C@@H](c2ccccc2)NC(=O)N1C1CC1	22969045	MBTYHTUTRFDWOV-LJQANCHMSA-N	439.541	3.221	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC	33936495	YTSGDNAVUVXJEX-MJWYBRSISA-N	427.497	3.261	30	40	IGEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(S(=O)(=O)Nc3ccccc3C#N)cc2)C1	95977811	OKOCTARLYBYCRT-HOTGVXAUSA-N	433.555	3.026	30	40	IGEB	
CCCCCCCCn1c(N/N=C\c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	100167879	LILXQSRPKDSWNN-HMAPJEAMSA-N	441.492	3.138	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CCC)CCC)C2=O)cc1OC	409211231	MSEKKJRMZSHWGC-RGEXLXHISA-N	430.526	3.392	30	40	IGEB	
CCOC(=O)COc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1OC	409214729	YHYMFFHMYCOJSU-MYKKPKGFSA-N	441.509	3.170	30	40	IGEB	
O=C(COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1)Nc1ccccc1F	409346633	PCKRZRAHHVWVKZ-UHFFFAOYSA-N	432.411	3.141	30	40	IGEB	
Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1-c1ccc([N+](=O)[O-])cn1	409406448	JYHBVRMHXBCJLF-YKTUVVHCSA-N	441.447	3.383	30	40	IGEB	
CC1([C@]2(O)CC[C@@H]3[C@H]4C[C@@H]5O[C@@]56CC5(CC[C@@]6(C)[C@@H]4CC[C@]32C)OCCO5)OCCO1	1085211903	DJFFGYOVKDHICP-MSBZUHIGSA-N	434.573	3.398	30	40	IGEB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2cc(Br)ccc2F)C2=C(CCCC2=O)N1	815982	UDVSDCBCIAUSSZ-LJQANCHMSA-N	449.320	3.415	30	40	IGEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COCC(F)(F)F)c1	2740583	FSYDCLPOYCBQJE-MRXNPFEDSA-N	441.402	3.238	30	40	IGEB	
C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccc(C)o3)c2c1=O	2886853	VUEPTAIGQKQTJP-UHFFFAOYSA-N	431.539	3.163	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	8743678	SMLARPAUGADJCB-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(OC)c1	9046342	XGIGPNCKSIOIAU-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
O=C(CSCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	9187853	SWUUNGUHASVMSY-ZEYQEJGOSA-N	432.592	3.221	30	40	IGEB	
C=CCn1c(SCc2nnnn2-c2ccccc2)nnc1[C@@H]1COc2ccccc2O1	9577888	VZEJHVXNIBXMDA-SFHVURJKSA-N	433.497	3.245	30	40	IGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)c1	17992645	KEOBWVIWYDOQCA-LJQANCHMSA-N	445.855	3.410	30	40	IGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	25180085	HEZBOSWZGWWDMH-JOCHJYFZSA-N	436.552	3.453	30	40	IGEB	
CCc1cc(N2CCN(c3ccnc(N(C)C)n3)CC2)n2c(nc3ccccc32)c1C#N	72292436	UBBMMDQZYXYQHJ-UHFFFAOYSA-N	426.528	3.104	30	40	IGEB	
N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	96346469	DVJWSWBUQWYEEG-UHFFFAOYSA-N	428.901	3.378	30	40	IGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	102170260	YKCLDJRAXKGKEX-HOGKFDNTSA-N	437.540	3.490	30	40	IGEB	
Cc1ccc(N2NC(=O)/C(=C/c3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)C2=O)cc1C	105369824	KPQVLXHRHFWXBB-WQRHYEAKSA-N	437.459	3.039	30	40	IGEB	
O=C(Cn1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c2ccccc21)N1CCOCC1	408960977	KREIAWWWCMDWPN-RAWMCFOBSA-N	431.418	3.360	30	40	IGEB	
NC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl	409402116	GJQQOLJQTLNSFV-UHFFFAOYSA-N	432.867	3.463	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1OC	4454160	COWAPAUNJGZORY-YHBQJITHSA-N	427.497	3.260	30	40	IGEB	
CCn1c(SCc2ccc(C#N)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	6346707	WEYMMUJXAALBOX-UHFFFAOYSA-N	442.566	3.241	30	40	IGEB	
COc1ccc(/C(C)=N\N=C2\NC(=O)C[C@@H](C(=O)Nc3ccccc3OC)S2)cc1F	9059207	PVTNLURNMQIDGW-OCBWPWIBSA-N	444.488	3.183	30	40	IGEB	
O=S(=O)(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13042046	FDKYCLZMLPPJJO-FYWRMAATSA-N	433.555	3.350	30	40	IGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccccc2OC)S1(=O)=O	20085791	CJJSJNFDJSYVBX-UHFFFAOYSA-N	444.509	3.418	30	40	IGEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1OC	22607035	QEHMSGLITYLISJ-IBGZPJMESA-N	436.512	3.342	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101306575	VBZKAYQKUNDJPT-LNQCCUSDSA-N	434.970	3.180	30	40	IGEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccco2)nc1C	102876946	PVUBLISDOAAJQK-MRPLLJTBSA-N	428.422	3.441	30	40	IGEB	
Cc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408536966	UECBKJYLZSXQNE-OAHLLOKOSA-N	447.232	3.201	30	40	IGEB	
C=CCN1CCN(C(=O)c2cnccn2)[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O	1848351777	QRAVHDWYCLWMOJ-DEOSSOPVSA-N	442.519	3.234	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1	1431775	SSKVTBHYWJLZNR-NXMSCROESA-N	449.503	3.497	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9008320	DCZKVXXHJJRAOR-YDJIHCHBSA-N	426.538	3.201	30	40	IGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1OC	9019347	RUIQJGLOGQLODR-NRFANRHFSA-N	441.480	3.327	30	40	IGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1	9140888	URXSKDGQXYCLEK-UHFFFAOYSA-N	429.388	3.493	30	40	IGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)C1	9234042	DLELIECLGFUSOE-INIZCTEOSA-N	441.915	3.321	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O	10371938	OCJGIKHXMMISSV-OAHLLOKOSA-N	449.960	3.357	30	40	IGEB	
CC1CCN(c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2C[C@@H]2CCCO2)CC1	12852521	QIIUOWQDXMWLOL-IBGZPJMESA-N	440.573	3.296	30	40	IGEB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	17101276	CDWMOKVIGZULOL-FPAXGFGJSA-N	437.451	3.223	30	40	IGEB	
C=CCN1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccc(F)cc2)CC1	22929306	LVIHWJSIZWPGRM-OAQYLSRUSA-N	426.927	3.407	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1	102500910	NFDNMZIQTIRFPY-GHNGSUTGSA-N	429.542	3.142	30	40	IGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2sc(C)nc2C)C(=O)C(=O)N1CCCN(C)C	102875844	XWDXMAKGTDMBDS-GHNGSUTGSA-N	429.542	3.142	30	40	IGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	138618969	MZRGAHUCAGXMQE-YHJVDBJQSA-N	445.487	3.018	30	40	IGEB	
N#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br	408843977	BILPBBXAYXUUIV-NTEUORMPSA-N	444.216	3.157	30	40	IGEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc([N+](=O)[O-])c1	409405178	MYBRLSCORLFYIJ-SNHGZMDHSA-N	447.447	3.323	30	40	IGEB	
COc1ccc(C2C3=C(CC[C@@H](CN(C)C)C3=O)OC3=C2C(=O)[C@@H](CN(C)C)CC3)cc1	1588171	SJVGJIZBTJFHHM-VSOVRNOCSA-N	438.568	3.399	30	40	IGEB	
Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1C	2425519	VCJWZMGNCCUQTN-NRFANRHFSA-N	435.553	3.037	30	40	IGEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OC)c(OC)c3)ccc21	9166765	IFNKYKISIBAKLT-UHFFFAOYSA-N	446.525	3.442	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	9450323	UCIHICJJPQJHLX-PFANNTFUSA-N	426.972	3.246	30	40	IGEB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(OC)c(F)c3)S2)cc1	13423982	UEEVZRJUSMLLGA-OCBWPWIBSA-N	444.488	3.183	30	40	IGEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)N[C@H](Cc2ccccc2)C1=O	14201450	UQQNKNNCHYXFGK-RDTXWAMCSA-N	436.537	3.379	30	40	IGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc3c(c2)OCO3)c1	85412706	IPQJFEYXQULYNQ-UTKZUKDTSA-N	437.448	3.181	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)o1	102523314	PGUOPVXREOPWFT-QOJBNDRUSA-N	436.512	3.226	30	40	IGEB	
COC(=O)[C@@H]1C[C@@H]2O[C@]23[C@H]2CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]2C[C@@H](OC(C)=O)[C@]13C	254558613	NXTSPHOCELLCKP-CJUZZDLJSA-N	448.556	3.423	30	40	IGEB	
C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408564679	DNZIDQZOHRAJIV-OTPBECDQSA-N	443.887	3.435	30	40	IGEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N2NN=NC2=N1	2486339	NLBXMQCNWFMSLD-INIZCTEOSA-N	440.257	3.357	30	40	IGEB	
C=CCn1c(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)nc2ccccc21	12046107	HGYVCZJBFDTMFR-QGZVFWFLSA-N	433.599	3.273	30	40	IGEB	
N#C[C@@H](/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1nc2ccccc2c(=O)[nH]1	12559808	SZYPUCCLIISOFX-DFVMWDSZSA-N	434.502	3.470	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccn2)cc1F	13691116	LHFWXRVZFYVJCC-MRXNPFEDSA-N	426.429	3.172	30	40	IGEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@@H]3CCCO3)cc2)c(C#N)c1C	16689814	HCWJKZYEXNHTJH-INIZCTEOSA-N	433.555	3.288	30	40	IGEB	
N#Cc1ccc(CN2CCN(C(=O)NCCc3ccc(Br)s3)CC2)cc1	22882010	ZWDUXEKWSUEDAA-UHFFFAOYSA-N	433.375	3.452	30	40	IGEB	
Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1	22928526	MFSPDQNVIKAMOE-UHFFFAOYSA-N	448.958	3.368	30	40	IGEB	
C=CCc1ccc(OCC(=O)NCc2ccccc2CN2CCN(CC)CC2)c(OC)c1	32915642	YBANMAMMLSWHBZ-UHFFFAOYSA-N	437.584	3.256	30	40	IGEB	
CN1CCCCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cn3ccccc3n2)cc1	58173744	KZFXFURNRUVETQ-HIXSDJFHSA-N	425.514	3.180	30	40	IGEB	
COCCN1C(=O)/C(=C\c2ccccc2OCC(=O)OC)S/C1=N\c1ccccc1	100275254	HYADFJWICTUIKS-XGHAMVSDSA-N	426.494	3.489	30	40	IGEB	
C=CC/N=C1\S[C@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1S(=O)(=O)c1ccccc1	100894529	BVMMXYHHFDPFCA-UGNPLGLKSA-N	443.550	3.199	30	40	IGEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)s1	225088325	LGPNEEQEBLQNPT-UHFFFAOYSA-N	430.552	3.140	30	40	IGEB	
N#Cc1ccc(CN2CC[C@]3(CCc4nnc(C(=O)NC5CCCCC5)n4CC3)C2)cc1	306135552	OUQINYYZZDVWQK-VWLOTQADSA-N	432.572	3.441	30	40	IGEB	
COc1ccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC	8385894	XZRVDKAPKQTQSG-RUDKWAFVSA-N	440.525	3.353	30	40	IGEB	
COC(=O)C1=C(C(=O)c2ccc(Cl)cc2Cl)[C@@H](c2cccc(F)c2)n2nnnc2N1	36618039	RXZGWPIGMFVTEK-MRXNPFEDSA-N	448.241	3.444	30	40	IGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccccc1	101219119	XIDLOKKDDDXYCD-QCLNCQLRSA-N	443.550	3.199	30	40	IGEB	
COc1cc(OC)c(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310082	PWLTVUOCYDOUHY-RANSDVRYSA-N	446.978	3.005	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(O)c(Cl)c2Br)C(=O)NC1=S	408901247	COFTXGOAEYUQOW-RMKNXTFCSA-N	445.722	3.020	30	40	IGEB	
COc1ccccc1C(C)(C)C(=O)NCC#CCNC(=O)C(C)(C)c1ccccc1OC	681341356	XQSDULBDBZLXLA-UHFFFAOYSA-N	436.552	3.195	30	40	IGEB	
CS(=O)(=O)N[C@@H]1c2cccc3cccc(c23)[C@H]1Sc1nncn1/N=C/c1ccco1	6499205	OTYHPEOCRWDJCG-IYVWXJGLSA-N	439.522	3.344	30	40	IGEB	
COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@@H]21	9272257	FAOLRONXWSQNSX-VWBWNGLSSA-N	432.476	3.344	30	40	IGEB	
Cc1ccc(S(=O)(=O)Oc2c(C)cccc2/C=N/N=C2\NC(=O)[C@H](C)S2)cc1C	13306116	WKEYRBGBOPZMIF-FPQGOQEYSA-N	431.539	3.321	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	17160650	IKJPAHXDBXPQKY-FQEVSTJZSA-N	441.480	3.246	30	40	IGEB	
N#Cc1ccc(CSCC(=O)N2CCNC(=O)[C@@H]2c2ccccc2Br)cc1	95453526	URQMEZADNQTRBP-IBGZPJMESA-N	444.354	3.254	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)cc1	102489709	SRSROXUFCLRZTH-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1OC	102960485	HJDRKXSIJYUBJU-NZSCJIQFSA-N	438.509	3.007	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OC	409277139	ZOYNCRXGWZDDGC-UHFFFAOYSA-N	444.285	3.155	30	40	IGEB	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3ncnn3c2=O)cc1C	1738790	MQUKWPGVMZGCRD-BKUYFWCQSA-N	441.516	3.425	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC	9042127	KNLSYRXTJNRDJL-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1	9232839	TZUGSPJKCJRAOQ-GOSISDBHSA-N	429.542	3.299	30	40	IGEB	
C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)c2C#N)C1	13072963	QLWVRVVFDAHWBX-BSEYFRJRSA-N	448.548	3.467	30	40	IGEB	
COc1ccc(OC)c2c1[C@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	13407210	KVYMRGZPKXEKII-WMPKNSHKSA-N	440.462	3.087	30	40	IGEB	
COc1ccccc1CN1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	13557627	YXURCQSWPOBDNR-AEPNEWLMSA-N	436.599	3.263	30	40	IGEB	
O=S(=O)(c1cccc(/N=C(\O)c2cc(N3CCOCC3)ccn2)c1)N1CCCCCC1	14095999	UTHVHVVHOWDYND-UHFFFAOYSA-N	444.557	3.119	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3(c4cccc(Cl)c4)CCC3)CC2)cc1	26879901	NODZRWJUNYUAJG-UHFFFAOYSA-N	443.956	3.166	30	40	IGEB	
CCc1nn2c(ncc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccc(Cl)cc1	40397493	BCTXZCYRKVJMMR-INIZCTEOSA-N	428.901	3.483	30	40	IGEB	
Cc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(C)n1-c1ccccc1	59514417	VOBUHKBBMZCZES-KOEQRZSOSA-N	446.559	3.162	30	40	IGEB	
C=CCc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OCC(=O)O	59678860	MNTJSAAPINFEKP-KEBDBYFISA-N	430.373	3.150	30	40	IGEB	
NC[C@H](O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100237338	BVTUUDLPKOHAOV-YFKPBYRVSA-N	437.196	3.452	30	40	IGEB	
COc1cc2c(cc1OC)[C@@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	100359078	GHCDBMNVTYBYAL-UIOOFZCWSA-N	440.462	3.087	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)cc(C)c1	101309456	YJDPBBOGMZBGER-GOQWEPIVSA-N	444.578	3.156	30	40	IGEB	
CN1C(=O)/C(=C/c2cc3cc4c(cc3nc2O)OCCO4)S/C1=N/c1nccs1	102747076	ANODLYAEGQEEHU-LJLXHGTCSA-N	426.479	3.402	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	3636897	IUQTVIXPVFBHHM-BFUOFWGJSA-N	444.509	3.388	30	40	IGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1	8919104	NNPOMADWLQPBJQ-OAQYLSRUSA-N	436.487	3.312	30	40	IGEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)cc1	9139116	FOAWRJNWTNRUJE-DEDYPNTBSA-N	438.893	3.105	30	40	IGEB	
CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	9489345	RKTUGAJFYGOPRU-LJQANCHMSA-N	436.556	3.131	30	40	IGEB	
C=CCc1ccc(OC[C@@H](O)CSc2nnnn2-c2cc(C)ccc2OC)c(OC)c1	12882535	ZGGOQBYSAUSACP-QGZVFWFLSA-N	442.541	3.248	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccncc1	20219526	WKHCZTZSBPFOGB-GOSISDBHSA-N	428.558	3.465	30	40	IGEB	
C=CCOc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	30940629	RCPZQXLEXMEAML-IBGZPJMESA-N	436.917	3.461	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(F)ccc21	100875353	KIUCNOVNZDDXCR-LNVKXUELSA-N	445.541	3.247	30	40	IGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccncc3)ccc2O1	102674478	MEZILQQFCOEEBK-MPFCKMIDSA-N	444.491	3.114	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1OC	408729056	XHCWVLBDXUFCDQ-BSPITIOCSA-N	445.313	3.388	30	40	IGEB	
CC/N=C1/S/C(=C/c2cc(Br)ccc2OCC(=O)OC)C(=O)N1CC	408930995	FWQKLUKBBMCFDE-DJGRXSLVSA-N	427.320	3.313	30	40	IGEB	
CC(C)OC(=O)COc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409408393	QHHNMWBBXSIAEK-BSWISCRUSA-N	432.476	3.311	30	40	IGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556950	VQBRCTRCUDHTTE-VWLOTQADSA-N	434.492	3.131	30	40	IGEB	
COc1cccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	13554825	QPZSUMJJOKXITO-DQBSXFRDSA-N	436.599	3.263	30	40	IGEB	
Cc1ccc(S(=O)(=O)N/N=C(\CSC(=S)N(C)C)c2cc(C)ccc2O)cc1	16310047	ZLCONVWAWXGSJJ-LVZFUZTISA-N	437.612	3.271	30	40	IGEB	
O=C(C[C@@H]1S/C(=N\N=C/c2ccccc2)NC1=O)Nc1ccc(Br)cc1	16711950	GVNMYDUTZACUMU-PFHZTYADSA-N	431.315	3.399	30	40	IGEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1	40072505	NTGNJAIOAGSIGX-UHFFFAOYSA-N	445.523	3.367	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-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	100231266	SBRDHGUGPWVQIN-JHHOZKADSA-N	433.420	3.250	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCO)cc1OC	102881618	QFVPGFVDWZXEDT-WOOAAIBNSA-N	431.872	3.161	30	40	IGEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1	687791	GMIQYJZJPVYTHR-KRWDZBQOSA-N	435.553	3.364	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	9358917	XMXXQPXSWQVYIX-OAQYLSRUSA-N	441.480	3.413	30	40	IGEB	
O=C(Cc1c(F)cccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	9448646	WWJYTXDCEZCXHI-RKRZTECPSA-N	438.933	3.323	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	9450326	UCIHICJJPQJHLX-NHWLHPCLSA-N	426.972	3.246	30	40	IGEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1ccc([N+](=O)[O-])cc1	104405145	UNFIFZOILNCBFV-VOBNTBDBSA-N	447.447	3.323	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)s1	225241572	ICNFPLSMDGIYCH-ZDUSSCGKSA-N	426.589	3.226	30	40	IGEB	
C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O	408827773	MFTNZBLCZYSCQE-GXDHUFHOSA-N	440.839	3.036	30	40	IGEB	
N#Cc1ccc(CSc2nnc(NC(=O)Cn3c(=O)cnc4ccccc43)s2)cc1	21335292	RQTGJRHUAGSSLJ-UHFFFAOYSA-N	434.506	3.051	30	40	IGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1	24192961	OXHQVVVSUUWPPX-OAQYLSRUSA-N	448.475	3.359	30	40	IGEB	
COc1ccc(OC)c(S(=O)(=O)/N=C(\O)CCc2nnc(-c3ccc(C)cc3)o2)c1	40129866	CZRULZWIKNCDIM-UHFFFAOYSA-N	431.470	3.340	30	40	IGEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311083	ISENVSQBVQMUBI-BCJDZXADSA-N	426.869	3.370	30	40	IGEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC	409230066	BBGAWZFAIURHEM-XSFVSMFZSA-N	447.491	3.191	30	40	IGEB	
C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1	9288078	OOOACHROHHGYEV-LJQANCHMSA-N	439.443	3.354	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	9579664	PAJRKAGTNUDLCR-AWBIDYJKSA-N	438.933	3.323	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	9717009	XMVGZFAVHWLYLV-UHFFFAOYSA-N	432.446	3.164	30	40	IGEB	
CCOC(=O)COc1c(Cl)cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC	36612824	RYRMWGBDWUIYAS-QGZVFWFLSA-N	426.922	3.062	30	40	IGEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102804263	MTXYWMRRUNRKCX-HOGKFDNTSA-N	428.444	3.475	30	40	IGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)c1	102861879	BMKDIAQJIDESOQ-GDINMXIOSA-N	429.494	3.366	30	40	IGEB	
O=C(O)c1cc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)ccc1Cl	226856321	QGZPEVJZSHHMNU-UHFFFAOYSA-N	431.809	3.108	30	40	IGEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N2NN=NC2=N1	2486336	NLBXMQCNWFMSLD-MRXNPFEDSA-N	440.257	3.357	30	40	IGEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2cc(OC)ccc2OC)cc1	5919831	YLSVIKVFWVTLHO-HXUWFJFHSA-N	425.437	3.370	30	40	IGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccccc3Cl)o2)c1	9781537	IEOYGZJRDOVUJR-UHFFFAOYSA-N	433.873	3.211	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1ccccc1OC	13567975	RECVHPFRCDXWTQ-YHBQJITHSA-N	427.497	3.261	30	40	IGEB	
CC(=O)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	96900245	DSIZOJWDUWMTSQ-SBONIWPVSA-N	442.562	3.123	30	40	IGEB	
COc1ccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c([N+](=O)[O-])c1	100199458	IRIIAMSTIUZHDH-KVDUUCFMSA-N	433.420	3.250	30	40	IGEB	
CCOc1cccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)c1	107920550	UYFCVVITMLLLEG-XDHOZWIPSA-N	430.489	3.395	30	40	IGEB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Nn2c(O)nc3ccccc3c2=O)c1C	409360849	QGPJOOMFUZZWHD-UHFFFAOYSA-N	433.424	3.309	30	40	IGEB	
COc1ccccc1N1/C(=N/C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	9448825	CJZXTCPYFKOKRP-HVDZMUCUSA-N	444.578	3.320	30	40	IGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20264886	HGUIOGBRHMPPED-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1	59151688	KCPHVGFACUOLHW-PXLXIMEGSA-N	444.534	3.384	30	40	IGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Cl)c(O)c(OCC)c2)C1=O	409076438	AIKGMSOHECTGPJ-LCYFTJDESA-N	425.890	3.402	30	40	IGEB	
CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)c3ccc(C#N)cc3)c(=O)n1C2	4236155	VRLGVYYGTFJFEQ-PKOBYXMFSA-N	432.524	3.354	30	40	IGEB	biogenic,in-vitro
CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)CC2=O)cc1	9125332	SLSLEZFUGQWZLV-MRXNPFEDSA-N	425.872	3.309	30	40	IGEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(Br)cc1	11692251	XWMPPGDKNKMFAU-LGWXCPLXSA-N	437.297	3.060	30	40	IGEB	
C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccccc2)S1	13424211	YKTGNORZOCKCFV-CPUXBYDOSA-N	438.509	3.340	30	40	IGEB	
COCc1cc(C)n(CC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c(=O)c1C#N	408599112	FANNXUAWLXXJHZ-UHFFFAOYSA-N	444.491	3.374	30	40	IGEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC)c(OCC)c2)C1=O	409127935	RXUZNRKNPVEYNW-UKTHLTGXSA-N	442.253	3.167	30	40	IGEB	
COc1cc(/C=C/C(=O)OCC(=O)c2ccc(NC(C)=O)cc2F)ccc1OCC#N	8777765	PLRKUJADTMUEPV-XBXARRHUSA-N	426.400	3.134	30	40	IGEB	
CCN(CCC#N)c1ccc([C@@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1	12741251	RRYMMAHSDBXUKQ-JOCHJYFZSA-N	445.527	3.342	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1	17138996	NGEIFIZPKRAUIH-NRFANRHFSA-N	441.480	3.246	30	40	IGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32634999	YJVKTKYXXQYEHQ-DBOZTHHTSA-N	449.367	3.236	30	40	IGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	8817408	ATIMNFIFILKGQM-GHNGSUTGSA-N	429.314	3.432	30	40	IGEB	
C=CCn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2cc(OC)c(OC)cc21	9010427	IWCFQPWMODJWJS-UHFFFAOYSA-N	428.872	3.494	30	40	IGEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	9267035	UWUPQDRXUCGASN-ACAOBZDYSA-N	436.477	3.233	30	40	IGEB	
CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1	9599548	QRJUOCNYRGLMIX-HNNXBMFYSA-N	445.566	3.160	30	40	IGEB	
CCCOc1c(Br)cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1OC	9630830	SWMCFCNDRBKHGG-RGVLZGJSSA-N	442.335	3.340	30	40	IGEB	
Cc1ccc(S(=O)(=O)N(C)C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	40143014	MTSCOOMLFWFSST-GOSISDBHSA-N	436.533	3.426	30	40	IGEB	
CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)NCCSCc2ccccc2C#N)C1	58329740	MSUPGORPQYKUSA-NRFANRHFSA-N	436.537	3.106	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314251	FEDYFLLBGGSUMK-RRQHQGNBSA-N	432.542	3.056	30	40	IGEB	
CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCN(C)C	102533191	RHROIRXDIZTISV-HOGKFDNTSA-N	438.524	3.386	30	40	IGEB	
CCO/C(O)=C(/[N+]#N)C(=O)Nc1cnn(-c2ccccc2)c(=O)c1NCc1ccccc1	137152365	APARNLHLPLNHAY-UHFFFAOYSA-O	433.448	3.400	30	40	IGEB	
CC(C)(C)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	9097067	CXULZCVHBUADLZ-PXLXIMEGSA-N	446.529	3.359	30	40	IGEB	
COc1cc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccco2)ccc1OCC#N	9410191	SOHPKHMUQRBOQR-HYBUGGRVSA-N	443.415	3.272	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2Cc2cccnc2)cc1	13733674	RLOQTYGZTNNTQS-NRFANRHFSA-N	432.480	3.219	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)O[C@H](C)C3)[C@@H]1c1ccncc1	19861500	DYXWJCDPHQPLEQ-ZHRRBRCNSA-N	435.524	3.325	30	40	IGEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)cc1	31936726	WSFWPPCBJDSAAX-SZXQPVLSSA-N	427.464	3.160	30	40	IGEB	
CCOc1ccc(-n2c(SC/C(O)=N/c3ncn[nH]3)nc3ccsc3c2=O)cc1	33302064	CWPIZBJTIQVZQJ-UHFFFAOYSA-N	428.499	3.344	30	40	IGEB	
CCOc1ccccc1NC(=S)/N=C(\NCCc1c[nH]cn1)Nc1nc(C)cc(C)n1	35494451	GFTCWRQWPKGFIB-UHFFFAOYSA-N	438.561	3.212	30	40	IGEB	
C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CCN(C(=O)NC(C)C)C4)c2C)c1	69739757	JKFZDSWBXNWQQU-UHFFFAOYSA-N	442.523	3.285	30	40	IGEB	
CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(OCC(N)=O)c1	409291378	CGPQUQDHFWLTGC-UHFFFAOYSA-N	447.539	3.257	30	40	IGEB	
COc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O	2646628	GGJHCJMHBLSVFC-KRWDZBQOSA-N	447.900	3.368	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1	4787065	BBITWUKVYYEZGN-LLSQANQASA-N	442.468	3.159	30	40	IGEB	
N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccccc5)n4)CO[C@H]23)c1	5434051	ZQRPNUTVUQDNQE-DXBBTUNJSA-N	443.463	3.211	30	40	IGEB	biogenic,in-vitro
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1	9042036	MAMKWZAUMUCZPL-FQEVSTJZSA-N	436.487	3.230	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccn2)cc1F	13691117	LHFWXRVZFYVJCC-INIZCTEOSA-N	426.429	3.172	30	40	IGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312421	UKXCFPALOBRUHN-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
COc1cccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	102673305	MONGMCCYJHQDFN-ANUZPMASSA-N	444.578	3.320	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1	102724486	MTQNEJUIUXVVLA-MRJHHRETSA-N	441.480	3.171	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)c(OC)c1	104199692	ZAHMZBSJHOKBLX-JBCNATCCSA-N	441.480	3.176	30	40	IGEB	
Cc1cc(C)n(-c2ccc(=O)n(C3CCN(c4nc5ccccc5cc4C#N)CC3)n2)n1	1775970154	DMUWMPXIHNMMOD-UHFFFAOYSA-N	425.496	3.307	30	40	IGEB	
COc1ccccc1CC(=O)/C=C/c1c(CCN(C)C(C)=O)cc2c(c1OC)OCO2	2103837	RHPFTBXGGWBCLO-MDZDMXLPSA-N	425.481	3.278	30	40	IGEB	biogenic
COc1ccc2c(c1)c(C)n/c(=N\C(N)=N\C(=O)c1ccccc1)n2C(=O)c1ccccc1	8432167	PBQOSMMYLYCGOX-XLVZBRSZSA-N	439.475	3.098	30	40	IGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(F)cc4)n(CC(C)C)c3nc12	8856668	AJWLBTFBKYWFSA-SGWCAAJKSA-N	429.455	3.366	30	40	IGEB	
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCCCC3)ccc21	9138171	PRAHPFJTGCUMGC-XMMPIXPASA-N	445.567	3.223	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1	9328226	HFPZRAKUSLETCS-UHFFFAOYSA-N	435.484	3.380	30	40	IGEB	
COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C	13930277	XYTTXCUTTQWQSI-BRJLIKDPSA-N	449.511	3.476	30	40	IGEB	
N#C[C@@H](/C(=N/NC(N)=S)C(=O)NC1C2CC3CC(C2)CC1C3)c1ccc(Cl)cc1	17191938	AFYWNGRXUNAXHE-UZKMNBOZSA-N	429.977	3.077	30	40	IGEB	
O=S(=O)(c1cccc(-c2csc(N/N=C/c3ccccc3F)n2)c1)N1CCOCC1	17249034	HQFBAQNKNZDXHA-LPYMAVHISA-N	446.529	3.416	30	40	IGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCc2ccc(F)cc2)S1(=O)=O	219197673	PHGUCDHMQCGLSO-UHFFFAOYSA-N	446.500	3.226	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)O)cc1OC	8438533	RHELPFZNCISEDJ-FQEVSTJZSA-N	425.437	3.065	30	40	IGEB	
COc1cccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9448962	QPZSUMJJOKXITO-DBWZVEGISA-N	436.599	3.263	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3cc(C)cc(C)c3)cc2C1=O	9981345	SFFNDYGJHUDVGX-UHFFFAOYSA-N	445.475	3.189	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)NC)CC(=O)N2Cc2ccc(F)cc2)cc1	13151442	HMVYUZKHUJKBLT-FGGSVNHKSA-N	443.500	3.270	30	40	IGEB	
C#CCOc1cccc(CN2C[C@@H](c3cc(=O)[nH]c(C)n3)[C@H](c3ccc(OC)cc3)C2)c1	19285510	RVQSAIAUIAHWDC-BJKOFHAPSA-N	429.520	3.482	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(OC)c1OC	20219604	RDVFABVUJKOGPQ-FQEVSTJZSA-N	439.512	3.019	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102511295	UNAYECOZXJQFRL-LFVOPCPISA-N	426.425	3.062	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccco1	102897290	PJKMHGXIMPSOLL-MRJHHRETSA-N	440.496	3.204	30	40	IGEB	
C=CCN1CCN(C(=O)Cc2cccnc2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	257300288	RTSUMCGSKXNRMY-DEOSSOPVSA-N	426.520	3.154	30	40	IGEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1)S(C)(=O)=O	408608621	OGZDKHIUUBYCKS-UHFFFAOYSA-N	429.542	3.419	30	40	IGEB	
COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1	409175109	QAGVKBSXWQHBDC-ZSICUCBDSA-N	437.521	3.401	30	40	IGEB	
C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C=C2c3cccc4c3[C@H](C=N4)C[C@H]21	1570003147	AYKVVZPJQAWKPW-YCRNBWNJSA-N	449.599	3.269	30	40	IGEB	
Cn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C#N)cc1	9328353	HYPBYPQYMZHCFV-UHFFFAOYSA-N	425.901	3.496	30	40	IGEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1	22908163	GXIGKOJOQYRYFG-OAQYLSRUSA-N	430.533	3.474	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)cc1C(F)(F)F	533885320	VJCNJSPMIJJUSQ-CQSZACIVSA-N	435.431	3.188	30	40	IGEB	
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)c1OC	1529454305	XNNZRMFBZRLCLG-OVBWCSPXSA-N	445.313	3.243	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	13555362	WLOFSCXKPNRHFK-VTYIWZSASA-N	442.606	3.349	30	40	IGEB	
N#Cc1c(N)nc(SCC(=O)Nc2cccc(Br)n2)c(C#N)c1C1CC1	13577378	YXUURUOYCKDUQU-UHFFFAOYSA-N	429.303	3.173	30	40	IGEB	
CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c2ccccc21	28182855	MERTWUWFODJFPG-IWIPYMOSSA-N	447.535	3.093	30	40	IGEB	
N#Cc1c(NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn23)sc2c1CCC2	36619148	OBMMUWVYEUYSFX-UHFFFAOYSA-N	431.437	3.374	30	40	IGEB	
Cc1ccccc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101312061	JOSPXBCETIMAHW-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC#N)cc2)C1	260717895	QBPOSDGFUNIHHX-INIZCTEOSA-N	447.944	3.454	30	40	IGEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1cccc([N+](=O)[O-])c1	408740879	IVPFFAMPFDUTFY-MRGVZLDZSA-N	447.270	3.124	30	40	IGEB	
CN(C)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408742186	PZWFRXIHDXAHPP-XYHOIZSOSA-N	445.342	3.282	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)c(Cl)c3)o2)C(=O)NC1=S	408901971	DBNUWXPJMWKBJN-GXDHUFHOSA-N	430.869	3.199	30	40	IGEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1cccc(F)c1	409074335	PTZHHKRFWKKUGP-UHFFFAOYSA-N	426.469	3.056	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(OC)cc2)cc1	6530589	DDPCTBZJHKTRQI-HXUWFJFHSA-N	425.437	3.147	30	40	IGEB	
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)/C=C/c2ccc(C#N)cc2)c(=O)[nH]c1=O	13041461	KXERRHVXTVEQQK-BUHFOSPRSA-N	443.507	3.037	30	40	IGEB	
N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)CC1	20291297	USSHAQWQERXBGK-RGEXLXHISA-N	437.481	3.356	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1cccc(F)c1	20310167	VRVJVRVIFPOKAO-OAQYLSRUSA-N	442.487	3.460	30	40	IGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)c(OC)c1)C2=O	20504088	WNGWYKIPBVCENQ-HMAPJEAMSA-N	443.496	3.120	30	40	IGEB	
CCOc1ccccc1/C=N/O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	32957776	OULSRJXUUNLNRC-CSUZIONRSA-N	445.541	3.248	30	40	IGEB	
CCCCn1/c(=N\C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919545	ISSSBTJRQVAIRK-SLMZUGIISA-N	441.491	3.379	30	40	IGEB	
COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)NCCc1ccccc1	222929135	APPJZDHBIWKZMU-UHFFFAOYSA-N	435.505	3.340	30	40	IGEB	
CCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12	2254360	MPAKJVKDCPFLQM-MZJWZYIUSA-N	444.495	3.365	30	40	IGEB	
CCCCn1/c(=N/C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	8771900	UYFYSKNUXOSZQG-XAYXJRQQSA-N	441.491	3.379	30	40	IGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1	9128580	YSSJZPQPEIBELI-UHFFFAOYSA-N	443.525	3.149	30	40	IGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccccc2OC)S/C1=N/c1ccc2c(c1)OCO2	12561710	SXWYJVNBBGXTKB-KHOFPDMRSA-N	427.482	3.404	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	13568007	GVKBWSBLZJJGMG-MMACOIQUSA-N	440.540	3.319	30	40	IGEB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)C1	13810282	VWJAVFXSMOCCHX-PKOBYXMFSA-N	449.555	3.465	30	40	IGEB	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	17843456	FTPCMJNQKPNTQE-QHCPKHFHSA-N	434.540	3.153	30	40	IGEB	
C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)NCCSCc1ccccc1C#N	28724777	BDCGNBFFLXOICS-GOSISDBHSA-N	434.569	3.181	30	40	IGEB	
N#Cc1c(F)cccc1NCCNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]	32934477	MTRRRCUQPRYMLC-UHFFFAOYSA-N	447.492	3.304	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)c(OC)c1	102865465	KEZYJLYHNGEEHP-JBCNATCCSA-N	439.464	3.299	30	40	IGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1	409356736	HHRNXJNMEDACFQ-UHFFFAOYSA-N	444.447	3.010	30	40	IGEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccnc2)s1	9243244	YDDDHSOVIGYXAF-BBATYDOGSA-N	434.477	3.348	30	40	IGEB	
N#CCCN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1	32072155	DXMSSGUHLDQLJT-QFIPXVFZSA-N	431.496	3.077	30	40	IGEB	
COC(=O)[C@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409405515	ODDPZAZYDZDODU-UKXMPADASA-N	437.279	3.075	30	40	IGEB	
COc1ccc(C2C3=C(CC[C@H](CN(C)C)C3=O)OC3=C2C(=O)[C@@H](CN(C)C)CC3)cc1	1588173	SJVGJIZBTJFHHM-QZTJIDSGSA-N	438.568	3.399	30	40	IGEB	
CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	8974666	MGTNOYDBZMEPFS-CQABLMBNSA-N	436.477	3.233	30	40	IGEB	
O=C(COC(=O)CON=C1c2ccccc2-c2ccccc21)NCc1ccc2c(c1)OCO2	9284899	SCFVXTZYSSTHAL-UHFFFAOYSA-N	444.443	3.024	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2ccc(NC(C)=O)cc2)cc1	9660467	YFMXFYLLKMQRCH-KSFYIVLOSA-N	430.468	3.056	30	40	IGEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1cccs1	15906101	OYECQLGGSFLUHD-SZXQPVLSSA-N	437.484	3.372	30	40	IGEB	
Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)N(C)CCC#N)[C@@H]2c2cccs2)cc1	21867101	UZTIBKMOXJAIMK-DYESRHJHSA-N	425.510	3.066	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccc(O)cc3)ccc2O1	28627995	DAOSJZIPIYEFIR-BPSNYSSFSA-N	435.476	3.473	30	40	IGEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O	32859556	MTVYEVLAOZMMIT-FQEVSTJZSA-N	442.269	3.059	30	40	IGEB	
CC(=O)Nc1ccc(S[C@@H](C)C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1	48249508	QDUNRXVROAKJMQ-AWEZNQCLSA-N	439.541	3.211	30	40	IGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	102881713	ROSDCYMUUHATRS-GROYHEBESA-N	444.513	3.042	30	40	IGEB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1	222697953	WFCNHYXEIJAGSU-UHFFFAOYSA-N	437.477	3.385	30	40	IGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C1=O	409080511	IHJOOQFATAEPNS-BOPFTXTBSA-N	425.510	3.447	30	40	IGEB	
C=CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409354878	BSELFYCXLBFWFU-UHFFFAOYSA-N	430.258	3.320	30	40	IGEB	
CCn1c(-c2c(N)n(NC(=O)c3ccccc3)c3nc(C#N)c(C#N)nc23)nc2ccccc21	1806231	FXLOYLPQJXRZDE-UHFFFAOYSA-N	447.462	3.177	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1cccs1	9045264	BJIIULZZOCNIRH-LFVOPCPISA-N	430.501	3.031	30	40	IGEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C	9612559	XQFRDODOAOHERT-GPDWOUDESA-N	449.507	3.494	30	40	IGEB	
Cc1ccccc1OCC(=O)N1C[C@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	14123495	SJYHJLWVSYLTBB-XGNMISCSSA-N	447.582	3.276	30	40	IGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cccc(OC)c1OC)C2=O	20519362	UIFFFDHYGRGNMH-STZFKDTASA-N	443.496	3.120	30	40	IGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1	33936345	RCPKNPDCYVEQEE-ZINOCKGTSA-N	447.553	3.497	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C#N)c1	95977809	RVSDOKPUQDFQDF-UHFFFAOYSA-N	427.935	3.043	30	40	IGEB	
O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=O)Nc2ccccc2)CC1	100428792	VITXZNCKUWAFTO-UHFFFAOYSA-N	446.551	3.025	30	40	IGEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101307199	VJLNBIKUWSFHFC-HQEVYLJUSA-N	436.942	3.264	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC	103959158	XPYAMVRHURNRPA-JBCNATCCSA-N	441.480	3.089	30	40	IGEB	
COc1ccc(Cl)cc1Nc1nc2nonc2nc1N/N=C/c1ccc2c(c1)OCO2	408973356	MAQWBCWTSVKUER-ODCIPOBUSA-N	439.819	3.593	30	40	IGEB	
COc1ccc2nc(SCC(=O)N3CCN(c4ccc(O)cc4)CC3)c(C#N)cc2c1	1360932	MOVQRCMPBNCAHQ-UHFFFAOYSA-N	434.521	3.262	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1	6239972	VYEHWHLDMJDOPU-KRWDZBQOSA-N	432.270	3.028	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(F)cc1	8817452	WEBSFOXTRNVCMP-NHFXJNLRSA-N	444.890	3.233	30	40	IGEB	
CN(C)c1ccc(N2/C(=N/C(=O)c3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9422299	LJGXNRLGHZKEHM-FWRKBDRZSA-N	449.985	3.321	30	40	IGEB	
C=CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)SC1=S	15008854	NRWMVZXMFKIPQB-YRNVUSSQSA-N	433.292	3.393	30	40	IGEB	
COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O	65113540	MHNYSHXXHPAVGE-UHFFFAOYSA-N	441.491	3.412	30	40	IGEB	
Cc1ccccc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21	101312067	DKSDGRNQYAHJQP-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
CCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccc(OC)cc3)C2=O)cc1	102128636	NSUOKLOXUGKZBR-OEBVFIGYSA-N	440.525	3.408	30	40	IGEB	
O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	102814937	SVKXKQBWGJJZHP-PTNGSMBKSA-N	427.463	3.042	30	40	IGEB	
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)c1OC	1529454315	XNNZRMFBZRLCLG-XIJHVXPASA-N	445.313	3.243	30	40	IGEB	
CCCn1/c(=N/C(=O)c2ccc(OCC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9210045	WFQAOCWGECGFNC-XAYXJRQQSA-N	441.491	3.379	30	40	IGEB	
COc1ccc(/C=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(OC)c1	9310440	YADHOBOZDRJUIF-JJIBRWJFSA-N	439.564	3.340	30	40	IGEB	
C=CCn1c(SCC(=O)c2ccc(O)cc2O)nnc1[C@@H]1COc2ccccc2O1	21163880	DKOSARJYUGPMHV-IBGZPJMESA-N	425.466	3.363	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1C	226049849	YGAOYEFOTLJWFA-LJQANCHMSA-N	441.553	3.499	30	40	IGEB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C1=O	409242791	PAEPKLGLPKYAFZ-XDHOZWIPSA-N	442.431	3.358	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)O)c1	409300153	UVSCKLQGTBCQIP-LBPRGKRZSA-N	444.285	3.456	30	40	IGEB	
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc1	2247988	WGZDWJZGZTXBDK-UVHMKAGCSA-N	444.495	3.221	30	40	IGEB	
COCCn1cc(C(=O)c2ccccc2OC(=O)/C=C/c2cccc(F)c2)cc(C#N)c1=O	3352515	HRMZRRSWHOYKIX-MDZDMXLPSA-N	446.434	3.355	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)cc1	4788185	NOVYKYZGGOZTSQ-CFSSXQINSA-N	427.497	3.260	30	40	IGEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)CSCC(=O)Nc2ccc(Cl)cc2)n1	9255546	FUKHVJRZRGUSEX-AWEZNQCLSA-N	437.930	3.196	30	40	IGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9580939	UQOCFKWBLXQZFK-DQBSXFRDSA-N	434.583	3.461	30	40	IGEB	
COCC/N=c1\scc(-c2ccc(OC)cc2)n1/N=C/c1ccc2c(c1)OCCO2	12653605	LNEGHCVREBIABK-ZZZUBRDWSA-N	425.510	3.426	30	40	IGEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C	16740983	SQCAAKKINWLAIW-VLCBPTRESA-N	431.377	3.077	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cc(OC)ccc1OC	20219606	PXQLIOFLMVATQX-NRFANRHFSA-N	439.512	3.019	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301866	PEVNBJAIGGSQJW-RRQHQGNBSA-N	448.997	3.488	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	408682526	YSELAQRAJDDJHY-UHFFFAOYSA-N	429.542	3.096	30	40	IGEB	
COc1cccc(/C=N/Nc2[nH]c(=O)nnc2C)c1OCc1ccc(Br)cc1	6143384	JDYPBKOARUYKEK-UFFVCSGVSA-N	444.289	3.269	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)cc1	12632088	REUMFCBFJIDDKJ-LWVPEANGSA-N	441.509	3.462	30	40	IGEB	
CC[C@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1ccc(OC)cc1)C2=O)C(=O)O	12888681	IQOBEVFBOJQNRA-OSUDNPGPSA-N	439.464	3.306	30	40	IGEB	biogenic
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccccc1F	15906126	HUFSNNPEOKTGOQ-JJKYIXSRSA-N	449.445	3.449	30	40	IGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC	16734849	HRKSFSCXTNAFFM-HXUWFJFHSA-N	442.537	3.461	30	40	IGEB	
Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20023692	NBHOYWCFFLGPCO-HXUWFJFHSA-N	426.538	3.357	30	40	IGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2OC)S/C1=N/c1ccc2c(c1)OCO2	102939450	SXWYJVNBBGXTKB-VEGAHXMMSA-N	427.482	3.404	30	40	IGEB	
CN(C)c1ccc(N2/C(=N\C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	103730925	PFVOIHMNXBYXST-QZDOXPCSSA-N	435.615	3.324	30	40	IGEB	
N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCC(=O)N1CCC[C@@H]1C(=O)O	8382726	OVZBRYZVJKWLDP-CYBMUJFWSA-N	425.388	3.400	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc2c(c1)OCO2	9290029	LDQPCJGRQUSZEO-UHFFFAOYSA-N	438.465	3.319	30	40	IGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9557069	CRLHWFWTYPZHAM-DWXRJYCRSA-N	446.503	3.355	30	40	IGEB	
C=CCn1c(SCC(=O)NCc2ccc(C(=O)O)cc2)nnc1-c1ccccc1F	16046024	PIDQDVWQNFUWRA-UHFFFAOYSA-N	426.473	3.377	30	40	IGEB	
O=C1CCCC2=C1[C@@H](c1cccc3ccccc13)c1c(nc(N3CCOCC3)[nH]c1=O)N2	20673877	XDEXBMABAVQHGH-HXUWFJFHSA-N	428.492	3.324	30	40	IGEB	
COc1ccc(-c2nc(SCC(=O)NCc3ccccc3Cl)[nH]c(=O)c2C#N)cc1	30587747	WHEIGWPRIBETAN-UHFFFAOYSA-N	440.912	3.379	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	101302967	REPMPITYJPCZMW-UGJKGHESSA-N	434.970	3.180	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCOC)cc1	102708983	CBXLRCGACMNZQR-JBCNATCCSA-N	425.481	3.470	30	40	IGEB	
Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n2N)c(C)c1	9465136	MYOMUMUSGHILSG-UHFFFAOYSA-N	442.932	3.444	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	9510442	JUCAMDKLPFKXHE-PFANNTFUSA-N	426.972	3.246	30	40	IGEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(OC)cc4)c(-c4ccccc4)cn23)n(C)c1=O	9713316	GJXLCXUPHAONIV-UHFFFAOYSA-N	427.464	3.000	30	40	IGEB	
Cc1c(/N=C2\C(=O)N(CN3CCCCC3)c3ccccc32)c(=O)n(-c2ccccc2)n1C	16249107	QPSPQJNSNQYQET-RWEWTDSWSA-N	429.524	3.395	30	40	IGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1	102516988	QWMFWRGUUXELAV-WENBPLFZSA-N	438.553	3.386	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccnc1	102866664	ANMPJKBSERUKGB-SELCWUDQSA-N	428.558	3.309	30	40	IGEB	
CCCOC(=O)c1cc(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)ccc1Cl	408599985	QGJURCSLLLTQJN-UHFFFAOYSA-N	431.876	3.034	30	40	IGEB	
C#CCOc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1I	409018476	WYGKERVVSYHBOR-FOWTUZBSSA-N	444.228	3.401	30	40	IGEB	
NC(=O)COc1ccc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2	409225872	RVURMZUYXUWNHD-UHFFFAOYSA-N	446.297	3.441	30	40	IGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1CCCCC1	6478621	HPEFCRSCRORULX-UHFFFAOYSA-N	427.574	3.244	30	40	IGEB	
COc1ccccc1CCN1C(=O)[C@@](NC(C)=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	9187588	JMGPQLXNBCSIBP-OAQYLSRUSA-N	438.446	3.160	30	40	IGEB	
COC(=O)COc1cc(Br)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC	9311665	BBOKXKWKKONMJO-DJKKODMXSA-N	438.234	3.364	30	40	IGEB	
CCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc12	10052901	OGJJFZDIXDCANY-UHFFFAOYSA-N	432.509	3.447	30	40	IGEB	
O=C1/C(=C/c2c(F)cccc2Cl)Oc2c1ccc1c2CN([C@@H]2CCS(=O)(=O)C2)CO1	12442582	PHTCRRFNWBDADO-ZUWLAJTLSA-N	449.887	3.434	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C)C(=O)N1CCC(Cc2ccccc2)CC1	32776263	ZDSXIJBOSDWJMV-IBGZPJMESA-N	449.551	3.209	30	40	IGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCO)ccc1OCCC(C)C	102705862	AAESNHZKGVRPQQ-YDJIHCHBSA-N	429.469	3.127	30	40	IGEB	
O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	103443817	LIZGPZYSTJMLLZ-WNAAXNPUSA-N	443.463	3.316	30	40	IGEB	
CCOC(=O)Cc1csc(N/N=C2\S/C(=C\Nc3ccccc3)C(=O)N2CC)n1	104303298	YFRHPTRPLZLDBS-IXFCOSITSA-N	431.543	3.480	30	40	IGEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(OC)c(OC)c3)c(C#N)c2=O)cc1	409194890	DXLOHKAUTLSBAD-WZUFQYTHSA-N	447.447	3.389	30	40	IGEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(CCC)C2=O)cc1OC	409223539	ZZCMCYVIWORDCW-LCYFTJDESA-N	442.253	3.167	30	40	IGEB	
COc1cc2[nH]c3c(=O)n(/N=C/c4cccc(Br)c4O)cnc3c2cc1OC	2421943	PORGLSBKBCTLDJ-GZIVZEMBSA-N	443.257	3.245	30	40	IGEB	
C=CCN(CC(=O)Nc1nc2c(s1)CCCC2)S(=O)(=O)c1ccc(Cl)cc1	3406463	KKXRFBHBACUTEH-UHFFFAOYSA-N	425.963	3.491	30	40	IGEB	
CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C(=O)OC)cc3)S2)c1	6631327	WQZLOAKXWDFVOE-FNWSHLARSA-N	441.509	3.462	30	40	IGEB	
N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1	12683740	CPKCNLZCJRKFQY-UHFFFAOYSA-N	437.546	3.433	30	40	IGEB	
N#C/N=C(\Nc1ccccc1Cl)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	13574686	ABBWBLCUUPGWBX-HNNXBMFYSA-N	428.857	3.352	30	40	IGEB	
Cc1cc(C(=O)NC2(C#Cc3cncc(C(=O)N4CCCC4)c3)CCCCC2)c(=O)[nH]c1C	19566796	BIDBXZZUGLFSSV-UHFFFAOYSA-N	446.551	3.107	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1OC	102506541	HINRFFURXDCSFR-JBCNATCCSA-N	439.464	3.299	30	40	IGEB	
C#CCN(C(=O)[C@@H]1CC(c2ccccn2)=NO1)[C@@H]1CCOc2ccc(Br)cc21	1538199382	RFPXSQHPAMIJGM-QUCCMNQESA-N	440.297	3.323	30	40	IGEB	
COc1ccc(/C=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O	4524116	RYAQJZSBCFOCOL-XQNSMLJCSA-N	425.537	3.037	30	40	IGEB	
CCCn1nc(C(=O)OCC(=O)Nc2c(C#N)oc3ccccc23)c2ccccc2c1=O	14905520	BJLCGTKQIMFGSZ-UHFFFAOYSA-N	430.420	3.220	30	40	IGEB	
Cc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc1	19861563	UJDRHTMJZZCKID-QFIPXVFZSA-N	432.524	3.481	30	40	IGEB	
C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1	30072287	SLKZSBFLKJHIHD-CVKSISIWSA-N	434.460	3.196	30	40	IGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)Cc2ccc(OC)cc2OC)nc1C	30672687	IRJVJFJMOGENHA-UHFFFAOYSA-N	431.543	3.383	30	40	IGEB	
C#CCOc1ccc(CN2CCC(c3cc(=O)[nH]c(N4CCCC4)n3)CC2)cc1OCC	57760560	GSSSCCYOGLTEHO-UHFFFAOYSA-N	436.556	3.160	30	40	IGEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317621	HTYNMUCPKWVZFS-QSDHIIRHSA-N	430.551	3.277	30	40	IGEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccnc1	170196685	KKOJLIBJWOQQOI-LJQANCHMSA-N	425.441	3.383	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1C	222579048	KIGXHZQHPUNQME-UHFFFAOYSA-N	427.526	3.305	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccc(OC)nc2)[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	257241076	HWMBQIGBLZCATG-QHCPKHFHSA-N	442.519	3.234	30	40	IGEB	
COc1cc([C@@H]2NC(=S)N(N)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408729194	BDRFTTPSUVZWER-FQEVSTJZSA-N	442.497	3.150	30	40	IGEB	
CN(C)c1ccc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1	1248617	LFGKFHCAHGOCSQ-QQZPLFJDSA-N	429.933	3.356	30	40	IGEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)c1ccco1	12851344	LJQKKEMSGXMHCG-CYBMUJFWSA-N	436.497	3.077	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1	102493427	QNDUPSPDPQBLPQ-NHFXJNLRSA-N	444.915	3.341	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC	102551049	HUXGIVNZBDYOCV-JBCNATCCSA-N	425.481	3.470	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2	409278734	DYRBLKJXIGYOIA-UHFFFAOYSA-N	445.229	3.241	30	40	IGEB	
C=CCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(OCC)c2)c2nc3ccccc3nc12	1796674	CKVDFSQKGNIYHM-LGJNPRDNSA-N	430.468	3.069	30	40	IGEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(Cl)c3)S2)cc1	2665142	WOAHYFJMTXNLEF-YJCKXXIQSA-N	434.880	3.438	30	40	IGEB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2	3371994	PSNFNHCPDVDUJW-UHFFFAOYSA-N	426.527	3.132	30	40	IGEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C[C@@H](C)O1	9065634	CSGMGQHZWLTNJH-WSTZPKSXSA-N	429.524	3.209	30	40	IGEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1	16152742	BSMAQLPCKVVJNN-FQEVSTJZSA-N	428.895	3.008	30	40	IGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(O)c2)cc(OC)c1OC	18198276	WMVSESVLZBCEHK-RCDICMHDSA-N	448.479	3.425	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	102680982	ZRGIXEWYGWIAHE-YMYHBSLRSA-N	448.997	3.222	30	40	IGEB	
N#Cc1nccnc1N1CCC(CNC(=O)CCc2ccccc2Br)CC1	206604695	FJXAYQYBPKHQFP-UHFFFAOYSA-N	428.334	3.076	30	40	IGEB	
CCOc1cc(/C=N/O)ccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C	2129693	IUMMRDLSWMGRRM-VBYICHLGSA-N	438.480	3.242	30	40	IGEB	biogenic
Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9122706	VGBBVMVZIQMPMW-MRJHHRETSA-N	440.927	3.402	30	40	IGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9557061	MBLSHWDOWMSXQC-RUZDIDTESA-N	434.492	3.212	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc3n2CCCCC3)n(C[C@H]2CCCO2)c1C	9647708	HSJSIHSWPPTFTK-MRXNPFEDSA-N	428.562	3.204	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(O)c(CC)cc34)cc2C1=O	9702211	JAVTXAQGNOCBFN-UHFFFAOYSA-N	433.416	3.200	30	40	IGEB	
CNC(=O)c1nnn(/N=C\c2ccc(Cl)cc2)c1OCC(=O)c1ccc(Cl)cc1	33337976	ZDINWLBQHKMKIJ-RMORIDSASA-N	432.267	3.088	30	40	IGEB	
C[C@H](C(=O)N1CCCCC1)N1CCN(C(=O)/C=C/c2cn(CCC#N)c3ccccc23)CC1	95409624	IILWNKDAVCJCMK-RQWLHQTBSA-N	447.583	3.113	30	40	IGEB	
CCCN(CCC)C(=O)c1ccc(NC(=O)N(C)CCCc2n[nH]c(N)c2C#N)cc1	95460882	JIKZOXICRQQZSP-UHFFFAOYSA-N	425.537	3.222	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@@H](CC)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c2ccccc21	96300114	JACYHYKXQAODKK-CDSYHYPYSA-N	435.911	3.256	30	40	IGEB	
C[C@@]12CC[C@@H]3c4ccc(OS(C)(=O)=O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OS(C)(=O)=O	104325095	UCSAVZDSDBVTDJ-JAZQRGJZSA-N	428.572	3.226	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O	218470071	LNYLJCSFMLJTRF-CQSZACIVSA-N	435.933	3.049	30	40	IGEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC	409129864	MLBHZGFLAXXFBP-AWNIVKPZSA-N	428.260	3.143	30	40	IGEB	
CCOc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)ccc1O	2733221	WEGCAOXNEWHRPY-DJKKODMXSA-N	431.478	3.044	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)cc1Cl	8919063	JJMQJRVZTFUNFU-WOOAAIBNSA-N	432.879	3.471	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1	11913901	BPJLXYBELWTWCA-FUHWJXTLSA-N	431.897	3.105	30	40	IGEB	
C=CCOc1ccc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1OC	13099459	HAWPCCYOZMUVIC-INIZCTEOSA-N	437.496	3.096	30	40	IGEB	
COC(=O)c1ccc([C@@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)cc1	18182009	VNEJLCQYJZSXOV-MRXNPFEDSA-N	429.432	3.343	30	40	IGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(O)c2)cc(OC)c1OC	18198277	WMVSESVLZBCEHK-JLCFBVMHSA-N	448.479	3.425	30	40	IGEB	
COc1ccccc1CN1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21	18251338	YXURCQSWPOBDNR-GSMFSZRYSA-N	436.599	3.263	30	40	IGEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@H]2CCCO2)CCO1	19015980	RWZTZHWAIYMLNA-YKSBVNFPSA-N	440.565	3.036	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccnc1	20150154	NLFPEKLGOGYWNV-SFHVURJKSA-N	428.558	3.465	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	32635129	LGSZJGNNXVBJIU-HJUNTIBCSA-N	431.377	3.241	30	40	IGEB	
C=CCOc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br	59139417	IXVCNTAKLILDOJ-UHFFFAOYSA-N	429.723	3.266	30	40	IGEB	
O=S(=O)(/N=C(\O)c1cc(I)ccc1F)c1ccc(F)c(F)c1	84350971	ATVXASWTMIXSOA-UHFFFAOYSA-N	441.168	3.402	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)o1	102730611	CQFZDUCGALOCIZ-MRJHHRETSA-N	449.463	3.068	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	409122780	BOIBMFOLROSQCY-UHFFFAOYSA-N	449.532	3.436	30	40	IGEB	
COc1ccc(/C=C2\S/C(=N\N=C\c3ccc(OC)c(OC)c3)NC2=O)cc1OC	1029344	BJZJDHDNEJVWBQ-TZRLVWCCSA-N	427.482	3.315	30	40	IGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccncc3)oc12	8817858	WULZDBUHNMLIEU-NHFXJNLRSA-N	435.480	3.210	30	40	IGEB	
C#CCOc1cccc(CN2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)c1	12219328	UXDMUWSXRVGETD-UHFFFAOYSA-N	435.549	3.011	30	40	IGEB	
C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2sccc2c1=O	12798314	FDEYERTVYTVICJ-LLVKDONJSA-N	427.507	3.338	30	40	IGEB	
N/C(=N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)N[N+](=O)[O-]	16491867	HJOMHNJHTAFFJG-LSFURLLWSA-N	432.271	3.335	30	40	IGEB	
CSc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c(C#N)c(-c2ccc(C)cc2)n1	19820675	XYBPAVWEOIOPEP-UHFFFAOYSA-N	439.566	3.348	30	40	IGEB	
C=CCn1cc(CN2[C@H]3CC[C@@H]2CC(O)(Cn2nc(C)ccc2=O)C3)c2ccc(F)cc21	72394819	KGROOVCAWUGKPI-KEVCNVLYSA-N	436.531	3.390	30	40	IGEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccc(Cl)c(Cl)c1	226063353	YMXLSORYQRLVSW-UHFFFAOYSA-N	426.325	3.460	30	40	IGEB	
COCCN1C2=C(C(=O)CCC2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O	409033647	FYBOQZZFQVTSLQ-UHFFFAOYSA-N	442.468	3.369	30	40	IGEB	
CCOC(=O)c1cc(C(=O)OCC)c(NN=C2CCN(Cc3ccccc3)CC2)nc1O	8781933	SNQHPWSPDRVJJA-UHFFFAOYSA-N	440.500	3.205	30	40	IGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9487890	QJKKXIYJWLFFBQ-ZSBAHVMLSA-N	434.583	3.461	30	40	IGEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccc(Cl)c(Cl)c2)C1=O	13576767	UPVRNYIUDPKSTA-STZFKDTASA-N	437.268	3.160	30	40	IGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1	19855782	IOPKBAPQDKMDQV-ZVHZXABRSA-N	441.484	3.464	30	40	IGEB	
CN1/C(=C\C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)C(C)(C)c2ccccc21	35770613	KZIUXFJODKMFJP-HJPXNBQTSA-N	447.491	3.063	30	40	IGEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(OCc2ccccc2)cc1	57531412	DMEBZLFXJNWFGN-FQEVSTJZSA-N	445.475	3.203	30	40	IGEB	
C#CCOc1ccc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1OC	72393240	IHGGAKNBBOYGGY-IBGZPJMESA-N	430.508	3.232	30	40	IGEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCc3nnc4ccccn34)c(=O)oc2c1	95474956	JFFHCRBYGLRWGW-UHFFFAOYSA-N	432.480	3.348	30	40	IGEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1	102737632	FMWBPPZOGREPTM-LFVOPCPISA-N	425.416	3.136	30	40	IGEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(C#N)c3)c12	9873135	QRAKEBHLLAMHTC-QGZVFWFLSA-N	435.509	3.101	30	40	IGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1=Cc2cc(Cl)ccc2OC1	35388218	ISEUPIBCGVBZDO-UHFFFAOYSA-N	431.901	3.225	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314699	ZKOMEJCNEYJINQ-QVYPKILJSA-N	436.505	3.117	30	40	IGEB	
CC(=O)Nc1ccc(NC(=O)CCc2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)cc1	101468285	BXWGGTWFYNYMIQ-UHFFFAOYSA-N	427.464	3.491	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccn2)cc1F	102735811	YKQMAXICVYCQET-UYTDBDHRSA-N	426.429	3.016	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)NCCCN2CCCC2)cc1)S(=O)(=O)c1ccccc1	224473716	WELMZLGUOQHMTH-UHFFFAOYSA-N	441.597	3.279	30	40	IGEB	
Cc1cc2oc(-c3c(C(=O)ON4C(=O)CCC4=O)ccc4c3OCOC4)cc(=O)c2cc1C	1050326	VITNTYABZNOSLR-UHFFFAOYSA-N	449.415	3.164	30	40	IGEB	
O=C1C(Cl)=C(NC(=O)C2CCCCC2)C(=O)C(Cl)=C1NC(=O)C1CCCCC1	1698981	PSMXELLLLDLIAZ-UHFFFAOYSA-N	427.328	3.432	30	40	IGEB	
N#Cc1c(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)sc2c1CCCC2	9166034	DGYSZXMTTQNMSV-UHFFFAOYSA-N	425.539	3.162	30	40	IGEB	
Cc1cc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)n2c(nc3ccccc32)c1C#N	25251809	DXPWPBHIZLDQAZ-UHFFFAOYSA-N	449.511	3.318	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)cc1	32505485	JPXFURVRZMWVHI-SBONIWPVSA-N	428.579	3.456	30	40	IGEB	
C=CCn1c(Sc2nc(C)nc3sc4c(c23)CCC4)nnc1[C@H]1CCS(=O)(=O)C1	40023360	FHKCLQIMCKSUQM-LBPRGKRZSA-N	447.611	3.319	30	40	IGEB	
Cc1ccc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccc(Br)cc3)CC2)s1	95468706	CPJAHNCKTMTVLY-INIZCTEOSA-N	440.388	3.390	30	40	IGEB	
COc1cccc(OC)c1C(=O)/N=C1\SCCN1C(=O)c1c(OC)cccc1OC	100264111	XLHNJRPWLNVOJJ-DQRAZIAOSA-N	430.482	3.106	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1F	102737130	GYZCPPIMUWDSMO-LFVOPCPISA-N	425.416	3.136	30	40	IGEB	
O=[N+]([O-])c1ccc(N/N=C2\C=C/C(=N\Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)nc1	104364335	HTDOIGBCVLANHK-GJHDBBOXSA-N	430.384	3.495	30	40	IGEB	
C=CCOc1ccc(NC(=O)C2=C(C)c3cc(OC)c(OC)cc3N(C)S2(=O)=O)cc1	219190282	JEBIBTVQXVHKAO-UHFFFAOYSA-N	444.509	3.418	30	40	IGEB	
COC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)c(C)c3)c(=O)c2C#N)cc1	409196009	MFPVDBRAHGALLH-XFFZJAGNSA-N	429.432	3.376	30	40	IGEB	
CC(C)Oc1c(I)cc(Br)cc1/C=N/NC(N)=S	654550	PTRFSZIFQUKEDG-PJQLUOCWSA-N	442.120	3.008	30	40	IGEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1	8951525	PUXOMVSKOUCMKR-HXUWFJFHSA-N	442.537	3.057	30	40	IGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1	13691366	UHFFWPBAVXXKCH-LJQANCHMSA-N	430.936	3.220	30	40	IGEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@H]3CCCO3)cc2)c(C#N)c1C	16689815	HCWJKZYEXNHTJH-MRXNPFEDSA-N	433.555	3.288	30	40	IGEB	
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)CC2)c1	61991222	BWCCPKOGNYJWSN-XSWJKVCQSA-N	440.584	3.343	30	40	IGEB	biogenic
N#Cc1c(NC(=O)COC(=O)c2cc(Br)ncc2N)sc2c1CCCCC2	95466521	BAANPIVWHXELEZ-UHFFFAOYSA-N	449.330	3.424	30	40	IGEB	
C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21	101232364	MDZHGXRGYUZIAU-ZJPYXAASSA-N	443.341	3.436	30	40	IGEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c(C)n1	102735416	GNPHZXCMYSVEKE-LFVOPCPISA-N	428.920	3.120	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	102862489	JWDCDDDKMPALTF-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102930313	RJKDVZZQSYQPSO-UDOZCRMJSA-N	438.436	3.204	30	40	IGEB	
COC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1	408718823	ADMHOPMSDNOKIK-XDJZYPBNSA-N	437.451	3.223	30	40	IGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)c(I)c2)c([N+](=O)[O-])c1	408962326	HJWOQYDLUYKXCZ-VIZOYTHASA-N	428.142	3.259	30	40	IGEB	
O=C(Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21)Nc1ccccc1	409410115	YZHGTUXUTXZRAY-WDIJOQRFSA-N	438.487	3.421	30	40	IGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1	20172030	DYIHZWVQRQSWPO-CZQLGGELSA-N	438.549	3.448	30	40	IGEB	
COc1ccccc1N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)CC1	61992854	PMFYPFTXEUCBCZ-ONPAYWGESA-N	440.584	3.343	30	40	IGEB	biogenic
Cc1coc2cc3oc(=O)c(CC/C(O)=N/[C@@H](CCCNC(=N)O)C(=O)O)c(C)c3cc12	82062080	FIPJAFAZQCIJAX-INIZCTEOSA-N	443.456	3.361	30	40	IGEB	biogenic
CS(=O)(=O)O[C@@H]1[C@@H](OS(C)(=O)=O)[C@@H]2CC[C@@H]1C2=C(c1ccccc1)c1ccccc1	104116922	LTYSHBFWMYGLKV-UBBRYJJRSA-N	448.562	3.218	30	40	IGEB	
COC(=O)C1=C(C)O[C@](C)(/N=C(\C(C)=O)C(=O)OC)[C@@H]1c1ccc(Cl)cc1Cl	104808212	VZJQYXAFDYXKFG-CTZKPNCDSA-N	428.268	3.473	30	40	IGEB	
CCOCCCNC(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1	585293679	JRTQDCJHVNOGIB-INIZCTEOSA-N	428.562	3.141	30	40	IGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc2c(c1)OCO2	8435586	PHOBIOYGIJRDAP-NKWDDMGQSA-N	427.482	3.404	30	40	IGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCCCCC2)c1	8826685	GMAJVYZSSJXIDX-FYJGNVAPSA-N	446.485	3.334	30	40	IGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F	9178060	GIZNXTNMXJGCHJ-OAQYLSRUSA-N	436.487	3.312	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1Cl	9186651	NDUAKGBXIMPKCI-LFVOPCPISA-N	429.904	3.117	30	40	IGEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2C[C@@H]1CCCO1	9431983	QCZAAXOJSXQNJL-YHAMSUFESA-N	442.471	3.204	30	40	IGEB	
CCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1	20673840	YRPNPCRXFFSXOI-HXUWFJFHSA-N	449.555	3.017	30	40	IGEB	
C=CCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)nnc1[C@H]1CCS(=O)(=O)C1	24926104	NDVPVJYOSOSHNG-KBPBESRZSA-N	430.555	3.211	30	40	IGEB	
CCOc1cc(C#N)cc(Br)c1OCC(=O)NC[C@]1(O)CCc2ccccc21	89990930	IGGIKCWUBBVYCC-OAQYLSRUSA-N	445.313	3.048	30	40	IGEB	
COc1cccc(/C=C2/Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)c1	96600541	GHFVXCIDMOGUTM-LPYMAVHISA-N	436.508	3.104	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(S(N)(=O)=O)ccc21	100875628	RDWISDVAPKBZAP-FXBPSFAMSA-N	440.333	3.031	30	40	IGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O	102857468	NETUDRZANOYAKQ-GDINMXIOSA-N	429.494	3.453	30	40	IGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F	102877426	LPHKZGOMKYXDKO-PGVNHDJNSA-N	436.487	3.155	30	40	IGEB	
COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@]13C	119216685	ZMXBEHBNPUZDNE-PEMWUSLXSA-N	448.556	3.423	30	40	IGEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cc(Br)ccc3OC)C2=O)c1	408537738	WWZKVTWLGPGSLS-AWEZNQCLSA-N	446.257	3.068	30	40	IGEB	
C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408566811	OVSKRIWSKUQWAP-UUMRBEHKSA-N	447.491	3.152	30	40	IGEB	
COc1ccc(CC(=O)/C=C/c2c(CCN(C)C(C)=O)cc3c(c2OC)OCO3)cc1	2156290	QRTAZMDQQWRDDR-JXMROGBWSA-N	425.481	3.278	30	40	IGEB	biogenic
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCCN3CCCC3=O)c(C)c12	6759206	FKVQYDCNYYQWNY-UHFFFAOYSA-N	426.513	3.036	30	40	IGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9222152	TUJIKUUKIHEAGA-SFHVURJKSA-N	449.532	3.012	30	40	IGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1	13687993	YVKNJUDRXZEDRV-FQEVSTJZSA-N	436.443	3.094	30	40	IGEB	
C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1nccs1	33796957	YTDDTTBAFYGBSI-UHFFFAOYSA-N	442.570	3.449	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1	102698634	ZQMMNNCIQGGVHX-MRJHHRETSA-N	441.480	3.171	30	40	IGEB	
COC(=O)c1cc(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)ccc1Cl	408767557	YLXZREQHSSLWAW-GRKWUUPQSA-N	429.885	3.201	30	40	IGEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc([N+](=O)[O-])c1	409350191	UQNZYGHDWPVXLK-UHFFFAOYSA-N	446.419	3.480	30	40	IGEB	
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3OCCC[C@@H]31)C(=O)C(=O)N2c1ccccc1	8453225	SQDQHAHNHIOMCY-VVMVZBAXSA-N	433.460	3.098	30	40	IGEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9334436	MNCYELKXKVYGLX-ZHHPLPSFSA-N	434.536	3.311	30	40	IGEB	
CCn1c(CSc2nc(C)cc(C)c2C#N)nc2cc(S(=O)(=O)N(C)C)ccc21	10393723	SQJPWVBNXCSATI-UHFFFAOYSA-N	429.571	3.482	30	40	IGEB	
COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)cc1	13801671	HBAFDUZZJBFMKM-ABSDTBQOSA-N	445.523	3.176	30	40	IGEB	
C=CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CCC)c5ccccc54)c(=O)n3n2)cc1	16736790	MIWSYRFAAJRMOK-VXPUYCOJSA-N	444.516	3.057	30	40	IGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccccn1	36037478	CJQWKVCDYDFSDQ-FASAQXTFSA-N	438.505	3.077	30	40	IGEB	
C=C(C)CN1CCN(C(=O)[C@@]23CC=CCN(C(=O)c4ccccc4F)[C@@H]2CCC3)CC1	72341455	HZSBQQVZSLJBQK-RCZVLFRGSA-N	425.548	3.487	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1OC	100302023	HURXVZKVZVQDDY-XCNOTCRSSA-N	445.313	3.243	30	40	IGEB	
CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1cc(C)ccc1OC	226055785	NYQGXAQNZYKYNI-UHFFFAOYSA-N	427.526	3.208	30	40	IGEB	
COc1ccc(NC(=O)NCCn2cnc(C#N)n2)cc1OCc1ccc2ccccc2n1	562144302	AXOSPPFRFIDCPT-UHFFFAOYSA-N	443.467	3.107	30	40	IGEB	
Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3cnc(N(C)C)nc3)CC2)n1	585294915	LKTCWMXZBCTGAH-UHFFFAOYSA-N	429.532	3.031	30	40	IGEB	
C=CCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C	8694130	QKGSMWXGEAPHLC-UHFFFAOYSA-N	447.513	3.245	30	40	IGEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2C[C@H]1CCCO1	9431984	QCZAAXOJSXQNJL-DXPJPUQTSA-N	442.471	3.204	30	40	IGEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)N[C@@H](Cc2ccccc2)C1=O	14201448	UQQNKNNCHYXFGK-KDOFPFPSSA-N	436.537	3.379	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	219750558	LBVJTPDECADYBV-LJQANCHMSA-N	447.944	3.048	30	40	IGEB	
C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1N)C(=O)Nc1cccc(C#N)c1	9500661	UZSCVPOPSZNPEX-LBPRGKRZSA-N	428.905	3.215	30	40	IGEB	
CN(C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)[C@H](c1ccccc1)c1ccccn1	40135119	PTHSRXXNZDSQJG-JOCHJYFZSA-N	434.521	3.135	30	40	IGEB	
Cc1oc(-c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1	40287891	IGDJXIKJYGNVDT-AWEZNQCLSA-N	442.497	3.309	30	40	IGEB	
CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)Nc2ccccc21	59489820	RKMXRHFZYDUUFP-UHFFFAOYSA-N	445.501	3.174	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCOC)cc1	102708989	CBXLRCGACMNZQR-MRJHHRETSA-N	425.481	3.470	30	40	IGEB	
O=C1/C(=C/c2cccnc2)Oc2c1ccc(O)c2CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	104305090	OPHZVWIREZHWFL-IBUXABJRSA-N	441.487	3.184	30	40	IGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)C1	164857628	FNMSPORWQKXOBS-HNNXBMFYSA-N	427.888	3.013	30	40	IGEB	
C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)NC(N)=O	2616767	DASTZLRFZMQIME-HNNXBMFYSA-N	437.525	3.386	30	40	IGEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]([C@@H]3CSC(=S)S3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4933621	FHQUSZBTJPLBKL-JARUQAPTSA-N	448.609	3.079	30	40	IGEB	
CCOC(=O)[C@H]1C/C(=N\OS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)c(OC)c2C1	5372509	DJULLQZLGGXHEN-DPFXTCQJSA-N	447.509	3.247	30	40	IGEB	
C=CCNC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1	8300081	PXZXRMWEHLWBAW-PXNSSMCTSA-N	438.915	3.418	30	40	IGEB	biogenic,in-vitro
C=CCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1	9556413	DDXVVDJYELPWOL-IBGZPJMESA-N	445.537	3.098	30	40	IGEB	
C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)c1	20307955	BORUXUNCXGUDMT-HSZRJFAPSA-N	446.503	3.235	30	40	IGEB	
O=C1/C(=C/c2c(Cl)cccc2Cl)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	20533227	UTHWVSOVXWJUNS-NDENLUEZSA-N	449.334	3.425	30	40	IGEB	
N#Cc1ccc(COC(=O)CN2CCN(Cc3ccc(Br)cc3F)CC2)cc1	78869771	SGXZCRGLXSYCCR-UHFFFAOYSA-N	446.320	3.321	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C	101310019	BGHJBKNYFRFPBZ-QKDGVIHYSA-N	444.578	3.156	30	40	IGEB	
CC(=O)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	102656439	DSIZOJWDUWMTSQ-LPDJZZSPSA-N	442.562	3.123	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c(OC)c1	102753668	JUXGDJVBPZEAJZ-YDJIHCHBSA-N	437.452	3.005	30	40	IGEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NC(=O)c1cccnc1)C(F)(F)F	2438066	KQGBIKZOMNKLOD-OAQYLSRUSA-N	447.413	3.391	30	40	IGEB	
CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)ccc1O	6016477	QCKQJGORDHHCSC-OAHLLOKOSA-N	429.479	3.487	30	40	IGEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9487720	DSIZOJWDUWMTSQ-JGNZBCPXSA-N	442.562	3.123	30	40	IGEB	
Cc1c(C#N)c(NC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)n(Cc2ccco2)c1C	10423235	RBSKOBOVVSEOHY-UHFFFAOYSA-N	435.415	3.212	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(OC)c1OC	12413010	MWLRCCCTLRNUCD-IUKKYPGJSA-N	449.503	3.497	30	40	IGEB	
Cc1ccc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)o1	16348042	BXTHPUQMRAOGOX-HZHRSRAPSA-N	442.541	3.212	30	40	IGEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2O)NC1=O)c1ccc(Br)cc1	16713214	RJCXLBYBKPNTED-UWSDUSPXSA-N	432.299	3.349	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(C)c(/C(O)=N/S(=O)(=O)c2cc(C)ccc2C)c1	40162370	QLPLXHDAMQNWRG-UHFFFAOYSA-N	438.571	3.336	30	40	IGEB	
COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@H]43)CC2)cc1	61991194	CHDIGQLUUHEUJK-COLUHYSYSA-N	436.552	3.231	30	40	IGEB	biogenic
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	102601153	RGFPZEQXRZASNX-FZVFMAQTSA-N	432.542	3.450	30	40	IGEB	
COc1ccccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	408742088	PCVRXUDKXNXUIE-NPNVKNKFSA-N	432.299	3.224	30	40	IGEB	
CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c1	408764911	UEXFIMLHCOVYRT-PGAZUGQPSA-N	437.451	3.362	30	40	IGEB	
CCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12	2247170	WJPSDZDONUEFIU-DHRITJCHSA-N	431.456	3.487	30	40	IGEB	
CC(C)CCn1cnc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2Cc1ccccc1	9635290	WREIYFNVCTZZCE-UHFFFAOYSA-N	427.508	3.374	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c(OC)c1	13729318	ANJVMXPOKNGSSM-FQEVSTJZSA-N	437.452	3.162	30	40	IGEB	
Cc1sc2ccccc2c1S(=O)(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1	95409590	DFFMSBINWIYNAB-UHFFFAOYSA-N	449.579	3.481	30	40	IGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1O	409406459	JZCLCBJTPVUTBO-WTTBSCSTSA-N	439.693	3.348	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1	4766462	IMORRHUVPGWUQI-CYFNAFFESA-N	427.497	3.260	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3F)ccc(=O)n1C2	8300309	CBAWWYJRPXJXHK-FUHWJXTLSA-N	449.507	3.334	30	40	IGEB	biogenic,in-vitro
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)c1	8838129	IWDNHFKRGIXOHM-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@H]1CCS(=O)(=O)C1	12801150	ZSVYIWRIQMZNNZ-STQMWFEESA-N	440.978	3.139	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c(OC)c1	13719363	XTDRHTFMGWOWEM-IBGZPJMESA-N	430.526	3.295	30	40	IGEB	
N#Cc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	21763171	AKKKBBDVTSXFNZ-UHFFFAOYSA-N	432.402	3.370	30	40	IGEB	
N#CCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1	23817704	QIZVTHWVGKXPNI-UHFFFAOYSA-N	447.358	3.321	30	40	IGEB	
Cc1c(C(=O)N[C@H](C)C(C)C)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2	71889518	RLISXELSWZSEQH-MRXNPFEDSA-N	429.528	3.179	30	40	IGEB	
CN(CCCc1n[nH]c(N)c1C#N)CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1	95410269	COVSBNLOHDOHIG-UHFFFAOYSA-N	426.540	3.229	30	40	IGEB	
CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100973587	ORVNJCBVJJQNLG-UMWYYCSLSA-N	432.523	3.390	30	40	IGEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1OC	102752959	BQXMIUYNUVAOEM-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1	102876959	GTGCQEXDYHVYNT-CVCLFZMUSA-N	436.508	3.362	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1Cl	102883083	XFKUCJKQHGMNHB-LFVOPCPISA-N	429.904	3.117	30	40	IGEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)c(Br)c3)C2=O)cc1	408786739	VTYYKLZSMYVAMD-XNTDXEJSSA-N	440.253	3.326	30	40	IGEB	
C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1	2710363	NQGLQSSQBMRKSV-UHFFFAOYSA-N	442.316	3.368	30	40	IGEB	
CC[C@@H](OC(=O)[C@H](CCSC)NC(C)=O)C(=O)Nc1sc2c(c1C#N)CCCC2	15188047	OWZFTXPIJNSVIY-JKSUJKDBSA-N	437.587	3.017	30	40	IGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1	16734500	UZURCGBIEIEPTD-QFIPXVFZSA-N	436.508	3.400	30	40	IGEB	
C/C(=N/OCC(=O)Nn1c(COc2ccccc2)nc2ccccc2c1=O)c1ccccc1	33514915	CPXLRJYTWFMFHE-VEILYXNESA-N	442.475	3.486	30	40	IGEB	
CCn1c(Sc2ccc(C#N)cn2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	58614895	MJYHRHCCMFRERW-UHFFFAOYSA-N	440.554	3.167	30	40	IGEB	
COc1cc(OC)c(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310187	XZAFSOGSPXWRSD-XUAZZVRSSA-N	446.978	3.005	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1OC	408729062	XHCWVLBDXUFCDQ-KPXZCJQESA-N	445.313	3.388	30	40	IGEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3cc4c(cc3OC)OCO4)C(=O)N2C)cc1	409051393	LPHFDIPJLLNKKV-IXWXGHPMSA-N	426.450	3.444	30	40	IGEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC	409140933	FSTBXUZAFHBXBJ-KPKJPENVSA-N	428.260	3.143	30	40	IGEB	
O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1	409149312	BHVXIJWMSTXJOR-BMBSNXPDSA-N	435.392	3.084	30	40	IGEB	
Cc1ccccc1NC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1	409363860	UROGPDYHFLCKGX-UHFFFAOYSA-N	428.448	3.310	30	40	IGEB	
Cc1cc(OCC2(O)CCN(CC(=O)NCc3ccc(C#N)cc3)CC2)cc(C)c1Cl	585270619	GVYYMXFYWLXVID-UHFFFAOYSA-N	441.959	3.351	30	40	IGEB	
CC1(C)O[C@@]23CC[C@@]4(C)[C@](O)(C2=CC(=O)[C@@H]1O3)[C@@H](O)C[C@@H]1Cc2c([nH]c3ccccc23)[C@@]14C	2048392580	JNHPMJVSUJKCKH-NWWDSLCWSA-N	449.547	3.293	30	40	IGEB	biogenic
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)NC3(C#N)CCCCC3)nnc12	9120780	JRXRLPQYNYVGGM-OAHLLOKOSA-N	436.541	3.053	30	40	IGEB	
CC(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9448781	PMULJQVOEVFKBT-VMDIXPSDSA-N	444.578	3.490	30	40	IGEB	
NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1=O	12376577	ZHLFKISHGSDQHU-STZFKDTASA-N	437.268	3.160	30	40	IGEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(OC)c(OC)c2)cc1	13086623	BRYRHMUJIQKAHY-FQEVSTJZSA-N	425.437	3.370	30	40	IGEB	
CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CC)cc1	16754804	YXWXFWJDAXQPKU-MLSMKVKPSA-N	445.566	3.286	30	40	IGEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCCCO)C1=O)Nc1ccc(C(=O)O)cc1	17085373	SEUUUZPWUGSVIQ-IPVOUAOMSA-N	441.509	3.118	30	40	IGEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1	40108351	VKRZKFBKWQCIAF-QFIPXVFZSA-N	436.531	3.140	30	40	IGEB	
COC(=O)c1cn(-c2ccccc2/N=C/c2cccc([N+](=O)[O-])c2)cc(C(=O)OC)c1=O	100430975	SCVYJAGNGABDDS-FOKLQQMPSA-N	435.392	3.070	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)cc1	101312848	WAVZKEZDBGVSBD-SBONIWPVSA-N	444.578	3.156	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1	102557133	NWOGLEZMEFCIPN-MRJHHRETSA-N	439.464	3.034	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102805054	XNEZIBWAMVJPKD-WOOAAIBNSA-N	437.452	3.005	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccncc1	102860251	ANZFNDCHOWDUSI-IAMBOQNYSA-N	447.539	3.191	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1	104237656	WJCNCDDYBOLSOP-JBCNATCCSA-N	441.480	3.176	30	40	IGEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(N(CC)CC)cc1	249838643	RQBVKAZBECYOFU-OUMCCJGNSA-N	443.540	3.031	30	40	IGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OC(C)(C)C	409406431	JWHQSGXPQRITLE-DFEHZGFQSA-N	427.457	3.312	30	40	IGEB	
CCOc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1)C(C)C	8825977	HFZDGIBKIHYVKR-KKSFZXQISA-N	437.496	3.282	30	40	IGEB	
C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nc2ccsc2c1=O	9154226	WJCNCFISALBVPV-UHFFFAOYSA-N	428.539	3.183	30	40	IGEB	
CSCCC/N=C(/S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	12550724	CHFUBVPGIZWXSM-UHFFFAOYSA-N	441.566	3.051	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	13557451	JMYHRIMEWGDJQL-VXAPJYQHSA-N	440.999	3.241	30	40	IGEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21	13692780	MDZHGXRGYUZIAU-BRSBDYLESA-N	443.341	3.436	30	40	IGEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)Nc2nnnn21	1417450	FZHXEUZHELMOAO-OAHLLOKOSA-N	430.251	3.414	30	40	IGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1	9045617	LLULIXBPRNVJHJ-HXUWFJFHSA-N	438.915	3.436	30	40	IGEB	
COc1cc(/C=C2\C(=O)N(CCC#N)N=C2c2ccccc2)ccc1OCCOC(C)=O	13914033	RDIIKZJJKTVNRM-HKWRFOASSA-N	433.464	3.181	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cccnc1	20219802	ITDCXYRGURJLQC-JOCHJYFZSA-N	447.539	3.348	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c(O)c1	20309600	XWLFBEKVVQBFTB-IBGZPJMESA-N	430.888	3.194	30	40	IGEB	
COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1	59409340	SGDNDBSJHXDOKR-MOHLLJBMSA-N	440.584	3.344	30	40	IGEB	biogenic
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccncc2)c(=O)n1CCSc1ccccc1	96889899	LRNXSLRPKBJUGT-DXPSTKMYSA-N	449.601	3.215	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101305698	COTYHFAOSADDKW-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	102664680	DVKWCCFZAXRHPU-RRQHQGNBSA-N	432.542	3.450	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1ccc(Cl)cc1	104241635	QEIZYEAPGRDTKM-GHNGSUTGSA-N	432.929	3.155	30	40	IGEB	
C=CCN1CCN(C(=O)[C@@H](C)Cn2cccn2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	257201682	AIOKILOKCHHGNY-GBXCKJPGSA-N	443.551	3.049	30	40	IGEB	
COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	902931	JACIFTCYTJAYNH-QFIPXVFZSA-N	441.480	3.248	30	40	IGEB	
Cc1ccc(-c2noc(CN3CCN([C@@H](C)C(=O)Nc4ccc(C#N)cc4)CC3)n2)cc1	22841470	BEEFAPUIDZGBQX-SFHVURJKSA-N	430.512	3.062	30	40	IGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1	40134730	KQMKDBYSXUGXAB-MEKCDUJXSA-N	428.470	3.060	30	40	IGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1	59367082	JSWORWWAOCVEFL-RCCKNPSSSA-N	430.507	3.075	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccccc21	100874261	DMPWVYPTXSEIHY-DQRAZIAOSA-N	427.551	3.414	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102799623	KCDIHAAEUWWOHN-UYAGBXLBSA-N	438.436	3.204	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)o1	102888391	FHXDCBKFYXBFMI-JBCNATCCSA-N	432.432	3.376	30	40	IGEB	
COc1cc([C@H]2NC(=S)N(N)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408729197	BDRFTTPSUVZWER-HXUWFJFHSA-N	442.497	3.150	30	40	IGEB	
N#Cc1ccc(OCC(=O)NCc2ccccc2NC(=O)COc2ccc(C#N)cc2)cc1	3287184	IXMDGCBWRUOTLH-UHFFFAOYSA-N	440.459	3.143	30	40	IGEB	
FC(F)(F)c1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	9296680	ZUBRCWYEQHGPHV-ZVHZXABRSA-N	435.454	3.163	30	40	IGEB	
COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)cc1	12421009	GHAXCAXXMYALMU-UHFFFAOYSA-N	426.498	3.127	30	40	IGEB	
Cc1sc2nc(CN3CCOCC3)nc(N3CCc4c(sc(N)c4C#N)C3)c2c1C	12806721	GKDHNZUTPXYQQD-UHFFFAOYSA-N	440.598	3.218	30	40	IGEB	
N#Cc1c(N)nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1	20064897	GWGHVCJONQNMHX-UHFFFAOYSA-N	449.517	3.273	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	32507547	YPXBTNLZXXQSRU-NWCBFNCISA-N	436.477	3.377	30	40	IGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N(CCc1ccccc1)Cc1ccccc1	40114698	QDHACJUREPEBCI-UHFFFAOYSA-N	425.492	3.429	30	40	IGEB	
C=CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1	225631704	UOJJWTQWUBHJRK-UHFFFAOYSA-N	430.511	3.464	30	40	IGEB	
COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N	409192035	SWMBGHMODUULPN-LZYBPNLTSA-N	442.269	3.431	30	40	IGEB	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(N)=O	409225633	QIAQRTFTPMEMAL-UHFFFAOYSA-N	444.915	3.304	30	40	IGEB	
O=C(COc1ccc(/C=N\c2ccc([N+](=O)[O-])cc2)cc1Br)N1CCOCC1	409387404	QBSRMKGGQQNKSZ-MTJSOVHGSA-N	448.273	3.346	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc4ccccn34)C2)cc1C(F)(F)F	533885314	VJCNJSPMIJJUSQ-AWEZNQCLSA-N	435.431	3.188	30	40	IGEB	
CC(C)N1CCN(CC#CCOC2CCN(c3cc(C#N)c4ccccc4n3)CC2)CC1	1889149028	BWLCPMHLDOLPBJ-UHFFFAOYSA-N	431.584	3.121	30	40	IGEB	
N#CCCN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccccc1	3338240	KHOIYILJDSTWQF-UHFFFAOYSA-N	438.487	3.429	30	40	IGEB	
CCOc1cc(/C=N/NC(=S)Nc2c(C)cccc2C)ccc1OCC(=O)N(C)C	8779960	XGAPXUNXGMFHOL-YDZHTSKRSA-N	428.558	3.490	30	40	IGEB	
O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccc(OC(F)F)cc2OC(F)F)c1	12571406	CIGQHRJLKZXESU-DNTJNYDQSA-N	437.327	3.110	30	40	IGEB	
CCn1c(Sc2ncccc2C#N)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	12735833	MNKGIFKAVVPQCF-UHFFFAOYSA-N	440.554	3.167	30	40	IGEB	
CCOc1cc(/C=N/NC(N)=S)ccc1Oc1cnn(-c2ccccc2)c(=O)c1Cl	36611745	UITYLDGFVNTJQO-FOKLQQMPSA-N	443.916	3.244	30	40	IGEB	
COCCC/N=C/c1c(C)[nH]n(-c2ccc(Br)cc2Br)c1=O	100992917	UWXBYYUGTOJFJE-GIJQJNRQSA-N	431.128	3.454	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309129	WOYNWKSABACBOC-SBONIWPVSA-N	444.578	3.320	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1	102523146	KYBMHEVYHJIAHK-WOOAAIBNSA-N	431.872	3.425	30	40	IGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCC#N	409158124	SCVASXATHDNITL-WQRHYEAKSA-N	441.440	3.412	30	40	IGEB	
COc1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1	409376011	SBUGHHIPDPBOMZ-XKZIYDEJSA-N	433.302	3.446	30	40	IGEB	
N#Cc1ccccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1	3234143	UQZZBQLEFPGOIA-UHFFFAOYSA-N	441.490	3.216	30	40	IGEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	6446327	NZIYXVYXGVUCJH-VIOKTNGOSA-N	436.420	3.438	30	40	IGEB	
CC(C)[C@H](/N=C(\O)N1CCn2c1nc1ccccc12)/C(O)=N/[C@H](Cc1ccccc1)C(=O)O	82059458	GGHRVVISWFYZNR-QUCCMNQESA-N	449.511	3.447	30	40	IGEB	biogenic
C=CCN1C(=O)[C@]2(N[C@H](CC)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c2ccccc21	96300113	JACYHYKXQAODKK-QHYAIYAISA-N	435.911	3.256	30	40	IGEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1cccs1	100974474	BSHBPSGQOSMUEN-PXJVAEEZSA-N	438.552	3.446	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)O	408778874	YXIMFLCZYHNATE-GZTJUZNOSA-N	440.839	3.198	30	40	IGEB	
NS(=O)(=O)c1ccc(N/N=C/c2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1	9138504	MRERNKLTDUELPA-LPYMAVHISA-N	426.454	3.267	30	40	IGEB	
O=C(C[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc([N+](=O)[O-])c1	9428192	KEESIKBAIGUFBP-VYXQJKENSA-N	431.861	3.199	30	40	IGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccncc2)cc(OC)c1OC	18198225	QIICJGSABZLDQD-SPLOXXLWSA-N	433.468	3.115	30	40	IGEB	
CC(C)NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(C(C)C)cc2)c(=O)n1-c1ccc(F)cc1	33508167	UWBMIULNAIFILE-FYCHNGQMSA-N	449.551	3.189	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	33834200	SPZWUCJBIAZJLF-LLSQANQASA-N	442.468	3.079	30	40	IGEB	
CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCC#N)N(CC(=O)OC)C2=S)cc1	38196297	KUQILGGERATOGO-RGEXLXHISA-N	435.505	3.299	30	40	IGEB	
C=CCO[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H](OCc2ccccc2)[C@@H]1NC(C)=O	44699096	WZVLJDUAASSUFR-CRNSPECLSA-N	439.508	3.118	30	40	IGEB	in-vitro
C=CCN1N=C(SCC(=O)Nc2ccc(C(N)=O)cc2)N=C(Oc2ccccc2)[C@@H]1C	57401908	VIPKGRLGDXBREN-HNNXBMFYSA-N	437.525	3.096	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	96832991	RORZZEAZUHHOQE-FQEVSTJZSA-N	432.436	3.460	30	40	IGEB	
C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl	408565390	KFHAVQQAVYNMCO-SQMWVJLWSA-N	437.883	3.407	30	40	IGEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccccc1	409353866	TVXNXZPBIRNKKQ-UHFFFAOYSA-N	444.447	3.010	30	40	IGEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(C)c(C)c2)CC1	8687213	QDRZGVYHJHZZEC-JOCHJYFZSA-N	449.580	3.427	30	40	IGEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cccc(OC)c4)c(-c4ccccc4)cn23)n(C)c1=O	9713303	WDGUHLJUQXSQNG-UHFFFAOYSA-N	441.491	3.390	30	40	IGEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(OCCC(C)C)cc1	10339292	OZTKYUIYRRBINX-HXUWFJFHSA-N	438.524	3.075	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	13557253	AUAWAQRRTXSCDD-RKRZTECPSA-N	438.933	3.323	30	40	IGEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(N2CCOCC2)cc1)OCO3	35311702	HLVPPPMABLUCGO-UHFFFAOYSA-N	448.504	3.403	30	40	IGEB	
C=C1[C@@H]2C[C@@]3([C@@H]4C[C@H]5[C@]6([C@@H](OC(C)=O)CC[C@@]5(C)CN(CC)[C@H]46)[C@@H]3CC2=O)[C@@H]1OC(C)=O	100765246	UWFHTWFQCDQGKI-VQKJJXHYSA-N	441.568	3.142	30	40	IGEB	
CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1cccs1	100974471	MFYXHIJVIWYHLM-QYYFVPBESA-N	438.552	3.446	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)cc1	101318075	KQBSJCKRDHFDRV-SFEJASTKSA-N	444.578	3.156	30	40	IGEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	102169354	GEUHYAMTUJHIOC-MOBKVPTQSA-N	437.540	3.408	30	40	IGEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC	108973612	IWMXTEULWSYEAA-CPNJWEJPSA-N	434.448	3.081	30	40	IGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC#N	409288547	HPXFNIMLLKIFMI-UHFFFAOYSA-N	442.229	3.160	30	40	IGEB	
COc1ccccc1NN=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	1946248	ILNOXAOATPXYPR-UHFFFAOYSA-N	430.507	3.326	30	40	IGEB	
C=CCOC(=O)c1c2nc3ccccc3nc2n2c1nc(O)c1ccc(C(=O)OC)cc12	2446773	XMWJYGOKILPENC-UHFFFAOYSA-N	428.404	3.419	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1)c1cc2ccccc2o1	8835670	YJRDYXNXPWPUGY-OAQYLSRUSA-N	436.464	3.326	30	40	IGEB	
CCCc1sc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1CC	9223077	CSKVSLJZBQGBBU-UHFFFAOYSA-N	431.583	3.281	30	40	IGEB	
CCc1nc(N2CCN(CC(=O)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	9409525	GRHLMSBOGMEQEV-UHFFFAOYSA-N	433.556	3.128	30	40	IGEB	
COc1ccc(CCc2n[nH]c(/N=C(\O)[C@@H](C)N3Cc4ccccc4C3=O)n2)cc1OC	95473276	VLRXCZQXIIEXKU-CQSZACIVSA-N	435.484	3.240	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H](COc2ncccc2C(F)(F)F)C1	1775971336	MZSBRKOJVBDGFS-CQSZACIVSA-N	425.432	3.452	30	40	IGEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NC[C@@H]4CCCO4)o3)cc2)CC1	12421243	CXIYYOCFRIDBJQ-KRWDZBQOSA-N	430.530	3.225	30	40	IGEB	
CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)nnc1N1CCOCC1	21621586	UYORZWUKLJPRMK-CQSZACIVSA-N	448.980	3.415	30	40	IGEB	
N#Cc1ccc(OCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c(Cl)c1	32809561	KWKVDUMASJMQHZ-UHFFFAOYSA-N	437.843	3.059	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nncs2)cc1OC	104222049	BEZFBOLCRQQFNO-IDTYTIONSA-N	429.479	3.243	30	40	IGEB	
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C(O)[C@@H](C[C@](C)(O)C(=O)O)NC1=O	253389727	ZLIYAXUPOBJNFP-XFWHUCCLSA-N	445.556	3.159	30	40	IGEB	biogenic,in-vitro
CCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1OC	408919413	XNNZRMFBZRLCLG-HBRAGZAPSA-N	445.313	3.243	30	40	IGEB	
N#Cc1cccnc1N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1	8724394	UZMRQMSPJYCSJR-UHFFFAOYSA-N	434.550	3.302	30	40	IGEB	
COc1cc([C@@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)cc(OC)c1OC	9190046	YWFDAIXEBRXIIU-MCMMXHMISA-N	448.479	3.425	30	40	IGEB	
C[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	12877568	GVRNGYWCMOCWFQ-AOHYVXSCSA-N	432.561	3.272	30	40	IGEB	
COc1cc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC(C)=O	13583878	WWLODXODGMPGBX-ZVHZXABRSA-N	431.920	3.434	30	40	IGEB	
N#Cc1c(CCCNC(=O)/C=C/c2cnn(-c3ccccc3)c2)nn(-c2ccccc2)c1N	31556141	PMGXOLJRQGIVHU-BUHFOSPRSA-N	437.507	3.274	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1nccs1	33707394	KPOHUYCYHAISBA-UHFFFAOYSA-N	448.961	3.235	30	40	IGEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1C#N	59139869	VECLYYBPLJGCPA-UHFFFAOYSA-N	431.517	3.464	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cc(C)ccc2OC)cc1	100129462	XSSVIMXSBSPSIY-FUHWJXTLSA-N	434.492	3.488	30	40	IGEB	
COc1ccc(CN2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318412	QIWFPZMUFVXVJK-YTCPRFGJSA-N	436.599	3.263	30	40	IGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(O)c3)ccc2O1	102645927	XMFMLDHMIUKMHT-IUOUCKIRSA-N	436.508	3.089	30	40	IGEB	
C/C(=N\CCN1CCNCC1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O	104032054	AUQDYURJIBONCM-YZSQISJMSA-N	446.580	3.157	30	40	IGEB	
NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Br	408532091	SHGVIWQJQNBWQH-DHDCSXOGSA-N	432.299	3.205	30	40	IGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccccc1I	408743056	YYVGEMBBPYRLJB-AINDZBIGSA-N	449.273	3.058	30	40	IGEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12	2265573	IQHBNQLEFCEWMP-JUCPORTRSA-N	444.495	3.364	30	40	IGEB	
C[C@H](NCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccccc1F	13031443	PKTVXPSZRKJGMV-INIZCTEOSA-N	446.548	3.366	30	40	IGEB	
CCOCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N	36627960	OWKMOLOLQBCTBQ-MRXNPFEDSA-N	432.546	3.472	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCOC)cc1OC	102874300	MWPLRRLTJAAYCN-JBCNATCCSA-N	441.480	3.171	30	40	IGEB	
COc1cc(/C=N\OCc2ccccc2)cc(I)c1OCC(=O)O	408905303	WVLAMOFDYIWVMI-OCKHKDLRSA-N	441.221	3.314	30	40	IGEB	
Cc1ccccc1Nc1nc2nonc2nc1N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	6444189	CZJAZTOQCVNDPO-DNTJNYDQSA-N	434.372	3.148	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1	8883208	KTIDQZIIGHELRJ-UHFFFAOYSA-N	430.512	3.420	30	40	IGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	9447144	YSKYGXACGDRDLS-MMCXBBQTSA-N	438.590	3.436	30	40	IGEB	
COCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2ccccc2c1=O	12710564	SNHDLFTUJPPXKN-UHFFFAOYSA-N	428.539	3.324	30	40	IGEB	
O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12947373	NBMOKJJPHVZMAU-UHFFFAOYSA-N	425.432	3.357	30	40	IGEB	
COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(CCN(C)C)c4ncn3n2)cc1	13624104	RMYRIYWSHIYGPH-YUMHPJSZSA-N	435.532	3.207	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC	17161928	UYXSUIOSHKWABR-OAQYLSRUSA-N	441.480	3.246	30	40	IGEB	biogenic
O=C1O[C@H](C[N+]2(Cc3ccc([N+](=O)[O-])o3)CCCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	17313406	CFHDOHIVNHALCZ-UWSDUSPXSA-N	448.412	3.045	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)c1	32503747	KCBRRIXWYJZPRB-FZVFMAQTSA-N	448.997	3.488	30	40	IGEB	
N#Cc1cccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)c1	57494218	XHAFGDWFHLCGKS-UHFFFAOYSA-N	438.415	3.002	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309720	YHLYZPJSPLEYIQ-IFBHIEERSA-N	439.002	3.168	30	40	IGEB	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5C=C34)[C@@H]2C(=O)N1/N=C/c1ccc(Cl)cc1	245228867	HWFHMXSPJRXTPH-OJRWONJFSA-N	443.937	3.233	30	40	IGEB	
N#C[C@]1(F)CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2CCC(C(F)(F)F)CC2)C1	1521062931	LNEFCQRKKJRHKF-YOVVGYSCSA-N	428.434	3.040	30	40	IGEB	
CCOC(=O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1	1438392	CSDKVISSFVFCCE-LJQANCHMSA-N	429.856	3.490	30	40	IGEB	
CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2ccc(Br)cc2c1=O	3374221	CKXRCVQSAJLZNP-GOSISDBHSA-N	437.363	3.325	30	40	IGEB	
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(C)c2)CC1	8871149	ZHQUHFSWOYALRU-NRFANRHFSA-N	435.553	3.119	30	40	IGEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)[C@@H](C)SCC(=O)Nc2ccc(F)cc2)n1	9223919	ARYJKQNHLCCFNT-DOMZBBRYSA-N	435.502	3.071	30	40	IGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)NCc3ccccc3)cc2)cc1	19855780	MMWAWKZFHKDLCP-PCLIKHOPSA-N	437.521	3.003	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC	102551040	HUXGIVNZBDYOCV-MRJHHRETSA-N	425.481	3.470	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	102928224	KQHGAUBKOIUXLE-HOGKFDNTSA-N	438.499	3.278	30	40	IGEB	
CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C(=O)N1CC	408965610	JHKGLPLFGSKBDG-JLZFKDTQSA-N	432.571	3.054	30	40	IGEB	
C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O	409137554	VVTLEGPEIBYMBI-XDJHFCHBSA-N	448.475	3.158	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1nccs1	409342066	BRWTUQRZTRTTCA-UHFFFAOYSA-N	448.961	3.235	30	40	IGEB	
CC[C@@H](C)N(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@@H]1CCS(=O)(=O)C1	10278767	OZWNJJHHYNUFTL-DYESRHJHSA-N	426.538	3.418	30	40	IGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC	12757701	HGUIOGBRHMPPED-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC(C)C)c2)c(C)n1	13732074	AIYPQXKRBKIGHB-NRFANRHFSA-N	438.528	3.021	30	40	IGEB	
Cc1cc(Br)c(O)c(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c1	58393590	HWOYRTVSVJBYJH-UHFFFAOYSA-N	431.290	3.163	30	40	IGEB	
COc1cc(/C(O)=N/S(=O)(=O)Cc2ccccc2C#N)cc(OC)c1Br	58402929	ZSMJUNYRDQNHNH-UHFFFAOYSA-N	439.287	3.173	30	40	IGEB	
COc1cccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)c1	101084463	UZNXHJJGNHJBIX-SLMZUGIISA-N	441.491	3.235	30	40	IGEB	
Cc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccccc3I)C2=O)cc1	408538276	ZVMFECUWMWGIGI-CYBMUJFWSA-N	447.232	3.201	30	40	IGEB	
COC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1C	408586902	CYWRGLVSSRYQAD-CQSHJJNESA-N	443.503	3.268	30	40	IGEB	
C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	408703572	TVRGCGDIGPQMKQ-UHFFFAOYSA-N	436.917	3.178	30	40	IGEB	
C=CCN(c1ccc(C(=O)NC2=S=C(c3ccc(C)cc3)N=N2)cc1)S(C)(=O)=O	408717952	OUQZNNIORRICBZ-UHFFFAOYSA-N	428.539	3.141	30	40	IGEB	
COc1ccc(C(=O)Oc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2OC)cc1	409410271	URLSDFDXHYJYCH-KLDKWKSESA-N	446.459	3.064	30	40	IGEB	
C=CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1	2351264	YFERFOGTJPLYJI-DAYGRLMNSA-N	426.416	3.417	30	40	IGEB	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1	8443001	HQDWQWUYEGISSY-LJQANCHMSA-N	434.452	3.334	30	40	IGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(OC)cc1	9580009	WHNGNLWKJZALHV-LWVPEANGSA-N	441.509	3.462	30	40	IGEB	
C[C@H](NCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccccc1	13039296	LMEQZCKVRDTONK-KRWDZBQOSA-N	428.558	3.227	30	40	IGEB	
CS/C(=N/S(=O)(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	13165658	DEFMLVJRDIWGRD-UHFFFAOYSA-N	445.613	3.052	30	40	IGEB	
COc1ccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)cc1	13606811	PZFTYQQIEAFMGX-UHFFFAOYSA-N	438.553	3.408	30	40	IGEB	
Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	14200018	LGIAHVYGYYUVBE-UHFFFAOYSA-N	437.525	3.212	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20265623	SICIVVVNDVBRRO-IBGZPJMESA-N	430.526	3.295	30	40	IGEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)c(OC)c1	22607059	LGVNRCNVILMCAV-IBGZPJMESA-N	436.512	3.342	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(Br)cc3)no2)c1=O	38652724	MXLJYVLIDOJQNQ-UHFFFAOYSA-N	439.269	3.210	30	40	IGEB	
CC(=O)Nc1ccc(S(=O)(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1	90610481	VOFQDMVCBIYTHC-UHFFFAOYSA-N	426.416	3.025	30	40	IGEB	
C#CCOc1c(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)cc1OC	408813406	NWSXOLCWPRDKLW-UDWIEESQSA-N	437.315	3.091	30	40	IGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C(F)(F)F)cc1)C1=C(N2)c2ccccc2C1=O	987318	KFRPDDQZFMBOHB-OAHLLOKOSA-N	439.393	3.268	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	3636381	KGZYLSKXIBEAID-FQEVSTJZSA-N	444.509	3.390	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccncc1	9817464	QIDUDRRQBDLPBV-UHFFFAOYSA-N	434.525	3.149	30	40	IGEB	
C=CCN1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccc(OC)cc2)CC1	22929507	UDDBYQGWTPAQOY-QFIPXVFZSA-N	438.963	3.276	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(C)cc2)cc1	32503281	CVPOHYMHPPLYRI-ANUZPMASSA-N	428.579	3.143	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32507464	DTGZUNLNPXBBPU-JFOZHCFESA-N	438.933	3.323	30	40	IGEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1ccc(OC)cc1	101232464	ZLOWCUJLNZQMBH-CWBXHPNXSA-N	428.488	3.339	30	40	IGEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101300014	LXPASGDRIXDLRW-QSDHIIRHSA-N	435.615	3.324	30	40	IGEB	
O=C1C(=O)N(Cc2ccccc2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102895592	LGJUHQHNOKJJTP-MOBKVPTQSA-N	428.444	3.475	30	40	IGEB	
C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1OCC(=O)O	104052709	HDXHCNWPPBMIKF-UNOMPAQXSA-N	436.489	3.048	30	40	IGEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br	408550706	JFJRUUOHRCGOFH-LFIBNONCSA-N	449.326	3.120	30	40	IGEB	
CC(C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409404859	FDRYNUCOUGSSGF-GVAFMPQTSA-N	448.273	3.286	30	40	IGEB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	15934901	WTFLURSUQAPMDE-UHFFFAOYSA-N	431.452	3.137	30	40	IGEB	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NS(=O)(=O)c2ccccc2)cc1	59367786	YPENTXNNZYPESC-RCCKNPSSSA-N	430.507	3.075	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301856	PEVNBJAIGGSQJW-FZVFMAQTSA-N	448.997	3.488	30	40	IGEB	
COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC)c1	102803038	QWASJLLCNRRWOT-QGZVFWFLSA-N	431.448	3.444	30	40	IGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3ccccn3)C[C@H]1C)C2=O	604403909	DEYHHRXMPFSNQY-IPQOISQHSA-N	428.872	3.349	30	40	IGEB	biogenic
Cc1ccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1	2255370	WJTPIPODWCWOOO-BMAFUFKNSA-N	428.496	3.266	30	40	IGEB	
C=CCc1c(OCC(=O)NCCOC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8792549	FWLGZAXMEQOMFE-UHFFFAOYSA-N	441.487	3.462	30	40	IGEB	biogenic
N#CCCn1cc(C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc21	9470955	IFJXSTPWALMIKB-OAQYLSRUSA-N	439.475	3.382	30	40	IGEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cs1	10136479	XIIHIWFILSTFQD-UHFFFAOYSA-N	430.364	3.464	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)cc1OC	12468005	WCINFJXLOVLGLP-JOCHJYFZSA-N	438.524	3.461	30	40	IGEB	
COc1ccc(OC)c(/C=N/Nc2nc(CCN3C(=O)c4ccccc4C3=O)cs2)c1	12951615	GXZMZVJUHMWTRX-FSJBWODESA-N	436.493	3.445	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	13557453	JMYHRIMEWGDJQL-YUMLTWSLSA-N	440.999	3.241	30	40	IGEB	
COc1cc(-c2nc3n(n2)[C@H](c2cccnc2)C2=C(CCCC2=O)N3)cc(OC)c1OC	16943780	AXOIFKDVGOKCQS-HXUWFJFHSA-N	433.468	3.388	30	40	IGEB	
N#Cc1ccc(OCCOC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1	23575065	QETMFDBFPPTLOS-QGZVFWFLSA-N	448.928	3.235	30	40	IGEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(C(=O)c2ccco2)CC1	35362555	KKBDLAUVGQGAMU-HNNXBMFYSA-N	426.542	3.267	30	40	IGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)c1	102889248	CXJUJNFIVOJWHZ-LFVOPCPISA-N	445.855	3.254	30	40	IGEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1	220391278	IQBHASUJZVKSRJ-HNNXBMFYSA-N	433.486	3.261	30	40	IGEB	
CC[C@@H](Oc1ccccc1F)C(=O)N=C1C=CC(=[S@](=O)(O)Nc2nccs2)C=C1	409415991	OJOHIIXKPYJAMQ-MRXNPFEDSA-N	435.502	3.490	30	40	IGEB	
CCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2cc(Br)ccc21	8921845	CANRHKOBTYKTKM-YIEJHSOVSA-N	444.281	3.405	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2ccc(OC)c(OC)c2)cc1	9660436	YXNGFCLZJLXRTD-NYHFZMIOSA-N	433.468	3.115	30	40	IGEB	
COc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)c1	13810747	UZNXHJJGNHJBIX-XAYXJRQQSA-N	441.491	3.235	30	40	IGEB	
COc1ccc(OC)c(S(=O)(=O)N/N=C(/c2ccccc2)c2ccc([N+](=O)[O-])cc2)c1	19633553	GBTOONHWUPHPHC-DQRAZIAOSA-N	441.465	3.343	30	40	IGEB	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(Cc3ccc(C#N)cc3)C2)C1	40149642	CGGVPONFUGTVFS-RTWAWAEBSA-N	426.561	3.286	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)o1	102730605	CQFZDUCGALOCIZ-JBCNATCCSA-N	449.463	3.068	30	40	IGEB	
CCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	253979164	BMCQMVFGOVHVNG-APVAVUAGSA-N	432.557	3.133	30	40	IGEB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC#N	408986541	MVKWWRZSURRUJZ-DHDCSXOGSA-N	425.828	3.226	30	40	IGEB	
CN(C(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C1(C#N)CCCCC1	8825373	DIUDCVUNJQVVQG-UHFFFAOYSA-N	433.508	3.311	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	8974233	DJCIAGRPORCARH-NHWLHPCLSA-N	426.972	3.246	30	40	IGEB	
C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1	13677661	GVRMKUUJMXOWGE-KRWDZBQOSA-N	430.526	3.299	30	40	IGEB	
N#Cc1cnc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(Cl)c1	58297866	YDCVJJBNXLIYGM-UHFFFAOYSA-N	431.732	3.424	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1	8744058	RSTZUWNORQNJEP-NHFXJNLRSA-N	426.900	3.094	30	40	IGEB	
Cc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)o1	12468672	AWIQLNJJJABDAX-OAQYLSRUSA-N	434.496	3.222	30	40	IGEB	
N#CC1(NC(=O)COC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CCCCCC1	24829438	WASRXVGNCUBMMY-ZHACJKMWSA-N	437.540	3.214	30	40	IGEB	
COc1cc2c(cc1OC)[C@H]1c3ccccc3[C@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	100359083	GHCDBMNVTYBYAL-CLJLJLNGSA-N	440.462	3.087	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	100622461	RCUCYYOVRSRRKV-QFIPXVFZSA-N	440.540	3.167	30	40	IGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(O)c3)ccc2O1	102513354	XMFMLDHMIUKMHT-NYSCORLISA-N	436.508	3.089	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)O)c1	409300152	UVSCKLQGTBCQIP-GFCCVEGCSA-N	444.285	3.456	30	40	IGEB	
CC(C)(CSc1nncn1/N=C/c1ccco1)NS(=O)(=O)c1ccc(Cl)cc1	3227126	PCOZLRCEWXUMSC-KEBDBYFISA-N	439.950	3.256	30	40	IGEB	
O=[N+]([O-])N=C1NCN(c2ccc(Cl)cc2)CN1C1CCN(Cc2ccccc2)CC1	4398297	OTFQOYGVKHDNFV-UHFFFAOYSA-N	428.924	3.179	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	9186455	LOIIZOFEJSIEBL-MOBKVPTQSA-N	438.524	3.386	30	40	IGEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1	12769301	VWMCJHNCCHTDIX-UHFFFAOYSA-N	444.513	3.317	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(C)o1	13482729	WBRDQFGYAFJPKV-GIWSNZPPSA-N	445.512	3.169	30	40	IGEB	
Cc1cc(C(F)(F)F)n2ncc(/C(N)=N/OC(=O)c3ccccc3Br)c2n1	13644946	ULKNMONKXHSPLJ-UHFFFAOYSA-N	442.195	3.296	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3cccc(Br)c3)no2)c1=O	38652753	ZKMYUZNPZYDNFF-UHFFFAOYSA-N	439.269	3.210	30	40	IGEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	408535748	OQODTUDLECAJBV-INIZCTEOSA-N	447.369	3.484	30	40	IGEB	
CS(=O)(=O)N(CC(=O)N1CCCc2ccccc21)c1sc2c(c1C#N)CCCC2	793341	CREMLXXLVNKDBY-UHFFFAOYSA-N	429.567	3.244	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	9045962	VBZKAYQKUNDJPT-XCJAOTHZSA-N	434.970	3.180	30	40	IGEB	
N#Cc1c(N2CCN(CC(=O)NCc3ccccc3)CC2)nc(-c2ccco2)c2c1CCC2	13609908	XKZRPWUNHSNINH-UHFFFAOYSA-N	441.535	3.140	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c(OC)c1	13692862	MOQVRJWRDDMVPU-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
COC(=O)/C(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)=C(/C)N	100903099	GVKGNYGUVDZEKM-AQTBWJFISA-N	426.473	3.140	30	40	IGEB	
CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(C)cc3)CC2=O)CC1	101038171	DRZRENDZEPXRLC-UHFFFAOYSA-N	439.600	3.209	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314692	ZKOMEJCNEYJINQ-PKBLUPHSSA-N	436.505	3.117	30	40	IGEB	
N#CC1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)CC1	226074054	NMNGTIOMLIJWQY-UHFFFAOYSA-N	427.501	3.420	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245229463	YHLYZPJSPLEYIQ-SVTRQZDGSA-N	439.002	3.168	30	40	IGEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1	409342576	GPVQCYXCRGTKND-MOSHPQCFSA-N	433.489	3.210	30	40	IGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Br)cc1	847009	JXBRATFBLNSNCV-NJGYHNCTSA-N	428.282	3.419	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	4944974	RECVHPFRCDXWTQ-YHJVDBJQSA-N	427.497	3.261	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	9488677	ZFVGKOYUKPDIAA-WLUNRTAJSA-N	436.505	3.199	30	40	IGEB	
COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)cc1	12417130	LOSNGPRXYPKGJF-JHGXHUTESA-N	427.482	3.072	30	40	IGEB	
COc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1OC	13095662	NVCLLTIGBWQBCA-UHFFFAOYSA-N	431.514	3.207	30	40	IGEB	
COc1cccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)c1OC	13684896	CUMSFQSDWMJGMK-OAQYLSRUSA-N	449.507	3.325	30	40	IGEB	
N#C[C@@](NC(=S)Nc1cccc(Cl)c1)(C(N)=O)C(=S)Nc1cccc(Cl)c1	36615016	PQOHOMWOTOOMJM-QGZVFWFLSA-N	438.365	3.467	30	40	IGEB	
C[C@@H]1CC[C@H]2[C@H](CN3CCN(c4ccccc4F)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	61997621	UDPFOMKNYCYJOB-LRCJCSQVSA-N	428.548	3.473	30	40	IGEB	biogenic
C#CCOc1ccc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1OC	72392958	ZTNFGOBLTUYRMP-FQEVSTJZSA-N	430.508	3.232	30	40	IGEB	
C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408563355	AGINWBHBQYABIW-UCIDMZFESA-N	435.480	3.315	30	40	IGEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(O)c(OC)c3)N=C2O)cc1	9332798	HTGLLVWIDXWDAA-LASGFXPTSA-N	428.470	3.200	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	9453377	REPMPITYJPCZMW-BZHIBMDNSA-N	434.970	3.180	30	40	IGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCCCn1ccnc1	12421080	ACFJEKJGUNPAQB-UHFFFAOYSA-N	440.529	3.087	30	40	IGEB	
COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3ccnc4ccccc34)C2=O)cc1	18118998	RVISYDCWEFTQPC-HUHXJTTESA-N	433.493	3.167	30	40	IGEB	aggregator
COc1ccc(OC)c(-c2cc(C(=O)N3CCC(Oc4ncccc4C#N)CC3)[nH]n2)c1	96119263	NABJRNBSKNKRIO-UHFFFAOYSA-N	433.468	3.044	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300532	WJBPHUWCJZLMQO-XWGOGYMWSA-N	438.933	3.323	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309136	WOYNWKSABACBOC-ANUZPMASSA-N	444.578	3.320	30	40	IGEB	
COC(=O)[C@@H]1C[C@H]2O[C@]23[C@H]2CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]2C[C@@H](OC(C)=O)[C@]13C	254558612	NXTSPHOCELLCKP-CIVLFXRWSA-N	448.556	3.423	30	40	IGEB	
C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408566809	OVSKRIWSKUQWAP-JWMZNBFRSA-N	447.491	3.152	30	40	IGEB	
C=CCn1c(S[C@H](C)C(=O)OCC)nc2ccc(I)cc2c1=O	2360104	LWGMKEYBJCXAMV-SNVBAGLBSA-N	444.294	3.231	30	40	IGEB	
COC(=O)C[C@H]1S/C(=N\c2nc[nH]c2C(=O)Nc2ccccc2)N(c2ccccc2)C1=O	8654381	VTADUKPHJLHPHS-ZLXSMEDCSA-N	449.492	3.361	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1	9270774	KOBNNPMEKRHQJJ-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1F	13735500	PGONONZMEPKDRP-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)NC1(C#N)CCCCC1	14013861	CQAHFUQFZSNHON-DEOSSOPVSA-N	449.551	3.409	30	40	IGEB	
CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NOC(=O)C(F)(F)F)cc2)C1	95635457	HINZHZVIWZUHDM-UHFFFAOYSA-N	431.414	3.428	30	40	IGEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	100553302	DNFWFYBJXFVCDM-MOBKVPTQSA-N	444.443	3.180	30	40	IGEB	
O=S(=O)(OCCCOS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	1665735	FPDJNEAGZNSNFN-UHFFFAOYSA-N	425.311	3.494	30	40	IGEB	
COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)c1OC	3374583	AGAXMOPIAIDUDE-RSFOSLOZSA-N	446.916	3.308	30	40	IGEB	
Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c(C)c1C	7671658	ZHLLQUCKGLHPES-UHFFFAOYSA-N	425.554	3.247	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)cc2)cc1	8442698	MJEOTGGPYKGSCZ-UHFFFAOYSA-N	429.567	3.485	30	40	IGEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	9174043	ANMKDDNGPFDVIO-HVESIFNPSA-N	430.800	3.145	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)NC)C(=O)N2CCc2ccccc2)cc1	9846492	FRMXYSUPTRBOFH-APPAOHSRSA-N	439.537	3.174	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nc(CC(=O)OCC)cs2)nnc1-c1ccoc1C	14063818	FEUPUKBJGKUFRW-UHFFFAOYSA-N	447.542	3.325	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(F)cc2)cc1OC	18199086	UTTPWGNREPAOKY-QKKBWIMNSA-N	435.459	3.432	30	40	IGEB	
CC(C)(C)N/N=C(/C(=O)Nc1cccc(Cl)c1)[C@@H]1C(=O)Nc2ccccc2[S@@]1=O	104295046	KSWKGVYHVCOOAY-JMDUPDNBSA-N	432.933	3.151	30	40	IGEB	
C#CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1Br	409016230	SWJPBOOWEFRWKP-KBVGCWLLSA-N	438.299	3.449	30	40	IGEB	
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(/C(S)=N\Cc2ccco2)CC1	8694001	DANLIXDJQJMOCH-UHFFFAOYSA-N	433.477	3.091	30	40	IGEB	
CCOc1ccc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1OC	9033946	SIQQSLXWQBWWQN-JRCVBZDQSA-N	446.507	3.051	30	40	IGEB	biogenic
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	9451028	WLOFSCXKPNRHFK-OMMKALBJSA-N	442.606	3.349	30	40	IGEB	
COc1ccc(N2CCN(C(=O)CO/N=C(\C)c3cnn(-c4ccccc4)c3C)CC2)cc1	12751717	GZVVZQPNGVTEEE-ZXVVBBHZSA-N	447.539	3.279	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)c1	32504031	BBNPIHSPPZVFNF-SJYAKKJOSA-N	448.997	3.488	30	40	IGEB	
C=CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1-c1cccc(C)c1	89678072	ZUWDJWVYBKGSHI-UHFFFAOYSA-N	440.550	3.376	30	40	IGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	102170134	RBGWQGNVIQGJKO-HOGKFDNTSA-N	437.540	3.490	30	40	IGEB	
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	408940004	NIFWVWSQXTYVJC-LFIBNONCSA-N	427.800	3.479	30	40	IGEB	
CCOC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O	409356947	IBOVMMUPVXDYOR-OAHLLOKOSA-N	431.448	3.468	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Cl)cc2)cc1	9244134	RIYZHVVDJSWNCO-HXUWFJFHSA-N	445.899	3.326	30	40	IGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)C1	9329148	UXJNJPMHQYWPPK-INIZCTEOSA-N	441.915	3.321	30	40	IGEB	
C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1C1CCCCC1	12531737	JSYFREZPSNZXRA-UHFFFAOYSA-N	429.502	3.469	30	40	IGEB	
C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)n(Cc4ccc(C#N)cc4)c(=O)c23)C1	25394934	QMOAKWDHMYJXID-MRXNPFEDSA-N	434.565	3.335	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)cc1	32508110	JELWAADKQZAIKS-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
C#CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCC)cc2)C1=O	408895987	GIKJTFVUIQHUCC-ZHZULCJRSA-N	434.448	3.162	30	40	IGEB	
O=C(COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O)Nc1cccc(F)c1	409351662	YBLSCWLHHVUHDX-UHFFFAOYSA-N	432.411	3.141	30	40	IGEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(C(=O)O)cc1	409361579	SMMQVJAJIDGJDD-UHFFFAOYSA-N	445.431	3.270	30	40	IGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(F)cc1	3437510	BAXBGCDZNFPBKM-CYBMUJFWSA-N	425.489	3.488	30	40	IGEB	
COc1c(/C=C2\S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC2=O)cccc1[N+](=O)[O-]	8403729	JBEVJOJOZYCMOV-SUQUQSPJSA-N	427.398	3.106	30	40	IGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c1	8858583	MQQVHNALICZNRR-HXUWFJFHSA-N	442.537	3.057	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1OC	9236423	YKQILMNLGYBYCR-OAQYLSRUSA-N	431.448	3.272	30	40	IGEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)N[C@H](C)c1ccc(F)c(F)c1	24993374	PLTUMTVFHATACS-QKFKETGDSA-N	425.435	3.307	30	40	IGEB	
C=CCN(C(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1)c1nc2c(s1)CCCC2	29026906	VUCZSABKGHMGKP-UHFFFAOYSA-N	435.933	3.381	30	40	IGEB	
COc1ccccc1N1CCN(C[C@@H]2C(=O)O[C@@]34[C@H]5O[C@]5(C)CC[C@@H]3[C@@H](C)CC[C@H]24)CC1	103554182	SRNHEUPEANGIAG-NELMKRRQSA-N	440.584	3.343	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O	220569593	HZYAXOCIZSGPFZ-OAQYLSRUSA-N	443.569	3.403	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1	224482686	RPLSROQOAJBGKW-UHFFFAOYSA-N	435.977	3.008	30	40	IGEB	
COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(OC)c2)S1	408875776	KTJTVURJQWPUHD-IUXPMGMMSA-N	447.900	3.113	30	40	IGEB	
N#Cc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1	409378259	OBTXAMYZFGQJDZ-YDZHTSKRSA-N	428.286	3.309	30	40	IGEB	
O=C(COc1ccc(/C=N\c2cccc([N+](=O)[O-])c2)cc1Br)N1CCOCC1	409380775	AKUXKOASLZFUFB-MTJSOVHGSA-N	448.273	3.346	30	40	IGEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(N)=O	1531382648	DJAAUIDRFVCQDE-JFLMPSFJSA-N	442.475	3.209	30	40	IGEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	1547206011	ZUSLTNVVLZIBMU-NVMJGSDMSA-N	446.540	3.227	30	40	IGEB	
CCOc1ccc(N2C(=O)C[C@@H](S/C(N)=N\N=C\c3ccnc4ccccc34)C2=O)cc1	4679465	SABKBXSAUVSONV-RAQUAXEKSA-N	447.520	3.347	30	40	IGEB	
Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1	8721490	BZIKEBJCDXJHIC-INIZCTEOSA-N	444.582	3.474	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F	9471298	FIGVHKPIFIWXJL-HXUWFJFHSA-N	427.428	3.212	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	12468691	WUQMOCJWYXPFOO-HXUWFJFHSA-N	447.447	3.285	30	40	IGEB	
COc1cccc(/C=C2\SC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)c1O	16958374	CLNIRWFKRUWELS-UXTDIZNLSA-N	439.470	3.288	30	40	IGEB	
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)CC2)c1	61991218	SGDNDBSJHXDOKR-WJXVZKHPSA-N	440.584	3.344	30	40	IGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC	408808507	MGSMFNCQLWRAIM-XMHGGMMESA-N	434.448	3.162	30	40	IGEB	
O=C(O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531383749	AGKYREXDYOPCAN-ZMOGYAJESA-N	444.403	3.317	30	40	IGEB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	2796965	ODGMOVPXAFHYCJ-FQEVSTJZSA-N	425.485	3.058	30	40	IGEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2	8914964	YXJDRUWLIUIHSQ-NRFANRHFSA-N	429.432	3.026	30	40	IGEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)c2C#N)C1	12975650	HUOLNQUAFYNKRG-ZDUSSCGKSA-N	436.493	3.392	30	40	IGEB	
COc1ccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	17750137	QIWFPZMUFVXVJK-DQBSXFRDSA-N	436.599	3.263	30	40	IGEB	
CN1/C(=C\C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)C(C)(C)c2ccccc21	35770611	KZIUXFJODKMFJP-PITQQMNFSA-N	447.491	3.063	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	36638621	CEELCFLQRUKMKR-MHZLGRPESA-N	431.377	3.097	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306135	ACQXCZXEOMESSX-XWGOGYMWSA-N	438.933	3.323	30	40	IGEB	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	1547206010	ZUSLTNVVLZIBMU-KGHFONQBSA-N	446.540	3.227	30	40	IGEB	
COC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc(C(=O)N(C)C)c1C	8398074	CIIBAPTXVLMPEM-UHFFFAOYSA-N	438.321	3.316	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)cc1OC	18193490	QLTQXCJVZMPJBK-IBGZPJMESA-N	445.855	3.410	30	40	IGEB	biogenic
COC(=O)c1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)o1	19681375	ITJDFLFTFHNKGA-UHFFFAOYSA-N	443.525	3.313	30	40	IGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	36638744	NKOGVINBCWFULR-NRDOLNDOSA-N	436.477	3.233	30	40	IGEB	
Cc1cc(C)n(/N=C/c2cc(Br)cc(Br)c2O)c(=O)c1C#N	95364752	BQVSPEAQCUEXBL-FBCYGCLPSA-N	425.080	3.450	30	40	IGEB	
N#Cc1ccc(CSC/C(O)=N/S(=O)(=O)c2cncc(Br)c2)cc1	95377472	QXRDUDVXRWFRIB-UHFFFAOYSA-N	426.317	3.294	30	40	IGEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1	102737630	FMWBPPZOGREPTM-WOOAAIBNSA-N	425.416	3.136	30	40	IGEB	
N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1	226073328	JFZZYWUIBBIAFR-UHFFFAOYSA-N	448.342	3.360	30	40	IGEB	
CS(=O)(=O)C1=NN(CC#N)c2c(-c3ccc(Cl)cc3)cnn2[C@H]1c1ccccc1	1548338188	AITQIHSJPAJQQL-SFHVURJKSA-N	425.901	3.495	30	40	IGEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12	1873201	QAUPJBSWLPFUDZ-LFWZTCNZSA-N	431.456	3.485	30	40	IGEB	
Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1	3196485	PTUYZZAPHCILMM-DPCVLPDWSA-N	448.486	3.488	30	40	IGEB	
N#Cc1ccc(NC(=O)COC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1	3260999	XTLOXKVTOAEXHI-HSZRJFAPSA-N	439.471	3.307	30	40	IGEB	
N#Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1	3360416	PFECFRGYLVAMPN-NRFANRHFSA-N	435.480	3.452	30	40	IGEB	
Cc1c(/N=C2\NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)c(=O)n(-c2ccccc2)n1C	8684508	RGVATLKAUWAYBT-ATVHPVEESA-N	435.465	3.284	30	40	IGEB	
N#Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1	9130207	OZFDOHPXFWBPEG-UHFFFAOYSA-N	435.461	3.383	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	13082613	URANUTUBYNJBMT-XWRIVVANSA-N	440.540	3.319	30	40	IGEB	
CCN(CC)C[C@H](O)CNc1cc(C)nc(/N=C(/N)Nc2ccc(Cl)c(Cl)c2)n1	31947281	DLWJVDVBUUTTRM-CQSZACIVSA-N	440.379	3.265	30	40	IGEB	
N#Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1	57473168	GEVVUNORLPKVNJ-UHFFFAOYSA-N	444.878	3.375	30	40	IGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1)C1CC1	101304899	PPKUJTPEJZWDCA-QSDHIIRHSA-N	428.535	3.490	30	40	IGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cnn1-c1ccccc1	102497303	UETIOOKAHUOJLE-JBCNATCCSA-N	434.496	3.147	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)N(C)[C@@H]2CCCC[C@H]2O)cc1)S(=O)(=O)c1ccccc1	224474465	PSFRFMATAZKNSG-DHIUTWEWSA-N	442.581	3.439	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245229461	YHLYZPJSPLEYIQ-MEEOYNDESA-N	439.002	3.168	30	40	IGEB	
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3OC)S2)cc1	409245723	YEGRTNXRVWBASI-MOSHPQCFSA-N	425.510	3.432	30	40	IGEB	
COCCCNC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc12	2254939	AYDNWOHMGYBRSY-LGJNPRDNSA-N	436.903	3.469	30	40	IGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccncc2)cc(OC)c1OC	18198228	QIICJGSABZLDQD-SZNDQCEHSA-N	433.468	3.115	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccnn2C)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	19289147	ODEQUUXMLPJPHA-FQEVSTJZSA-N	434.565	3.478	30	40	IGEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H](CCSC)C(=O)OC)c(=O)oc2c1	62001454	PTLARULYRFCPPR-IBGZPJMESA-N	447.553	3.400	30	40	IGEB	biogenic
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)cc1	102858709	OTCSUPWDNDNPSN-MOBKVPTQSA-N	438.524	3.473	30	40	IGEB	
C/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C(=O)N1C	408930118	SHFBRANIRPSNKE-GEORSUITSA-N	433.711	3.186	30	40	IGEB	
O=C(COc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1	409409503	VTZFPRCGARVCRF-YKTUVVHCSA-N	449.894	3.499	30	40	IGEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)ccc1OCc1ccccc1	12349886	GOZLRGJIUCCUTM-HXUWFJFHSA-N	445.475	3.215	30	40	IGEB	
C=CCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@@]3(C)C2=O)cc1	12865629	PCRZZJGJDBPFJJ-VWLOTQADSA-N	444.491	3.332	30	40	IGEB	biogenic
COc1ccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)cc1OC	13734718	TWKGSNWACJCWLG-JOCHJYFZSA-N	449.507	3.325	30	40	IGEB	
Cc1cc(C2=NN(C)/C(=N/Cc3ccccc3)SC2)c(C)n1[C@@H]1CCS(=O)(=O)C1	15406299	IDBSDPMBMRNFTC-UGNPLGLKSA-N	430.599	3.403	30	40	IGEB	
COC(=O)C1=C(C)O[C@@](C)(/N=C(\C(C)=O)C(=O)OC)[C@@H]1c1ccc(Cl)cc1Cl	16606643	VZJQYXAFDYXKFG-BOHJBKDESA-N	428.268	3.473	30	40	IGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634569	BYZIFROOJHTJRV-HJUNTIBCSA-N	431.377	3.097	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1	101287954	KHWUITVIOZPSMK-ZHHPLPSFSA-N	448.519	3.005	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306127	OWBYZUAUCLBKAD-JFOZHCFESA-N	438.933	3.323	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)c1	102875176	DATCASNBGRYLHJ-SELCWUDQSA-N	429.542	3.142	30	40	IGEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1	223872091	FHGSXGVZAPAOFW-UHFFFAOYSA-N	444.553	3.317	30	40	IGEB	
Cc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccc(I)cc2)C1=O	408537912	YAIUYDFMHHVBBL-AWEZNQCLSA-N	447.232	3.201	30	40	IGEB	
COC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c1	657158	NVZYJYZWQRIHJY-FPAXGFGJSA-N	437.451	3.223	30	40	IGEB	
N#Cc1c(N)n(CCNC(=O)c2cccc(Br)c2)c2nc3ccccc3nc12	3267569	ZCDNDXXENYVTHH-UHFFFAOYSA-N	435.285	3.231	30	40	IGEB	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1	19923931	RLJTTZOMNZIKHP-NQIIRXRSSA-N	442.468	3.281	30	40	IGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OCC	20265305	IAAOFJLNGDWBRZ-HXUWFJFHSA-N	428.485	3.217	30	40	IGEB	
N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1	28849894	XBGFDGCZKNOCBD-UHFFFAOYSA-N	433.439	3.199	30	40	IGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CN2C(=C)c3ccccc3C2=O)nc1C	30671528	DYBNVWSAMAZTGC-UHFFFAOYSA-N	438.538	3.250	30	40	IGEB	
O=C(NC1=C(NCc2ccc3c(c2)OCO3)C(=O)c2ccccc2C1=O)c1cccs1	102231852	UGQWUHMZJACERW-UHFFFAOYSA-N	432.457	3.287	30	40	IGEB	
C#CCN(C(=O)[C@H]1CC(c2ccccn2)=NO1)[C@H]1CCOc2ccc(Br)cc21	1538199380	RFPXSQHPAMIJGM-AZUAARDMSA-N	440.297	3.323	30	40	IGEB	
C=CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1	8451571	VFXJEBQZRNFMFL-SSDVNMTOSA-N	435.347	3.416	30	40	IGEB	
COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1	9271471	CONVWQSSKMETBQ-GOSISDBHSA-N	429.542	3.299	30	40	IGEB	
COc1ccc([C@H](CNC(=O)c2c(C)oc(-n3cccc3)c2C#N)N2CCOCC2)cc1	12931034	IQGGUZFFTWQBOE-NRFANRHFSA-N	434.496	3.062	30	40	IGEB	
CCOc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1OC	13096748	HKYJEHRUQJCRJB-ZRDIBKRKSA-N	443.525	3.216	30	40	IGEB	
C=CCc1cccc(CN2CCN(c3c(F)cccc3[C@@H](O)c3nccn3C)CC2)c1O	19291277	UYQSQVAKOUSRIS-XMMPIXPASA-N	436.531	3.397	30	40	IGEB	
COc1cccc([C@H]2[C@@H]3CN(Cc4ccccc4)CC=C3C(C(=O)O)=C(N)C2(C#N)C#N)c1	20477648	QNUKQZMVERXGNA-GGAORHGYSA-N	440.503	3.182	30	40	IGEB	
O=C(CO/N=C/c1cccc(OCc2ccncc2)c1)Nc1ccc(N2CCOCC2)cc1	58048019	DDBBWQDZVBLRSE-WPWMEQJKSA-N	446.507	3.486	30	40	IGEB	
COc1cccc(-c2nc(C)c(/C(O)=N/S(=O)(=O)N3CCc4ccccc4C3)[nH]2)c1	95450774	VWCQGIPHLWVKDL-UHFFFAOYSA-N	426.498	3.001	30	40	IGEB	
CNS(=O)(=O)c1ccc(/C=[N+](/[O-])[C@H]2N(Cc3ccccc3)C(=S)SC2(C)C)cc1	100273390	JFKRQKRKKFXDEQ-UEIZDATPSA-N	449.623	3.163	30	40	IGEB	
C=C1[C@@H]2C[C@@]3([C@@H]4C[C@@H]5[C@@]6(C)CC[C@H](OC(C)=O)[C@@]5([C@@H]4N(CC)C6)[C@@H]3CC2=O)[C@@H]1OC(C)=O	100765243	UWFHTWFQCDQGKI-MZUCPYPLSA-N	441.568	3.142	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1	101021176	WRJYOOWISZVTJC-VSWZPPHTSA-N	440.091	3.058	30	40	IGEB	
COc1ccc(OC)c(/N=C2\SCCCN2C(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1	103028854	DDTMYDDOKYUTOT-LWVWLMNUSA-N	435.571	3.111	30	40	IGEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCc1nnc2ccccn12	218352879	FONWWLUYVZQJER-UHFFFAOYSA-N	436.928	3.261	30	40	IGEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OS(=O)(=O)c1ccccc1	408886986	NKSHFJQIVXZFLZ-CIAFOILYSA-N	428.426	3.212	30	40	IGEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)c2C#N)C1	12975648	HUOLNQUAFYNKRG-CYBMUJFWSA-N	436.493	3.392	30	40	IGEB	
N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)CC1	13533732	FIVKPFSXZMLORC-RGEXLXHISA-N	437.481	3.356	30	40	IGEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(c4ncccn4)CC3)c(C)c12	13628282	FBVOBSXNKAJBGN-UHFFFAOYSA-N	448.523	3.046	30	40	IGEB	
COC(=O)c1ccc(Cl)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N	13990381	VXYVXSZKGJZXKB-UHFFFAOYSA-N	449.897	3.338	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1	20291577	GKHZWTDWSIMJJC-NRFANRHFSA-N	440.496	3.279	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)cc1	32506130	NTJJATDLADMPDO-ANUZPMASSA-N	428.579	3.456	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)cc1	32508112	JELWAADKQZAIKS-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@H]1c1ccc(C)o1	32754861	XXHCAAHHDKIBHQ-SFHVURJKSA-N	426.498	3.435	30	40	IGEB	
OC([C@H]1C=C[C@]2(COC(C(F)(F)F)(C(F)(F)F)O2)O1)(C(F)(F)F)C(F)(F)F	98002621	BSJYDNSPMMFQLY-UHNVWZDZSA-N	430.141	3.361	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F	102861774	JMQHEKOUXILONF-YDJIHCHBSA-N	427.428	3.055	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)ccc1OC	102876158	JLVPQJXWEZHKEC-JBCNATCCSA-N	441.480	3.089	30	40	IGEB	
CCCCCn1/c(=N\C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920156	BXIUCASRCJXMBS-HFTWOUSFSA-N	426.480	3.156	30	40	IGEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409349049	UIKLQEAROUBPLI-INIZCTEOSA-N	427.574	3.414	30	40	IGEB	
CCOC(=O)[C@H](C)Oc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409404000	BIMJMWAHFCQMMM-SQDWVDAYSA-N	432.476	3.311	30	40	IGEB	
O=C(O)COc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384756	MEFUSZVJCNDWGR-ZMOGYAJESA-N	444.403	3.317	30	40	IGEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1ccccc1	8267490	JSOQOUDDGOJDES-MRXNPFEDSA-N	427.574	3.496	30	40	IGEB	
O=C(C[C@H]1S/C(=N\N=C2CCCC2)NC1=O)Nc1ccc(Br)cc1F	8386165	WBBICWKJNIXTMC-CYBMUJFWSA-N	427.299	3.434	30	40	IGEB	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=S)NC[C@@H]2CCCO2)cc1	8882232	PYVPQUGTGHYTHX-BBMHEYIBSA-N	427.526	3.029	30	40	IGEB	
N#CC1(c2ccccc2)CCC2(CC1)NC(N)=Nc1nc3cc4c(cc3n12)OCCCO4	9635313	PYEAPUGMHVSQFF-UHFFFAOYSA-N	428.496	3.435	30	40	IGEB	
N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1	9713894	NBRJWLZDVLBGMH-UHFFFAOYSA-N	448.888	3.159	30	40	IGEB	
CCCn1nc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)ccc1=O	14677736	MRDXOHRGFXGMPU-UHFFFAOYSA-N	439.516	3.244	30	40	IGEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@@H]2CCCO2)CCO1	19015976	RWZTZHWAIYMLNA-RDPSFJRHSA-N	440.565	3.036	30	40	IGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	20133222	VKRMJTNKNNRVDL-HXUWFJFHSA-N	439.468	3.133	30	40	IGEB	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(Cc3ccc(C#N)cc3)C2)C1	40149640	CGGVPONFUGTVFS-NHCUHLMSSA-N	426.561	3.286	30	40	IGEB	
COc1ccc(/C(C)=N/OCc2nc3c4c(C)c(C)n(CCN(C)C)c4ncn3n2)cc1	59721114	RMYRIYWSHIYGPH-JVWAILMASA-N	435.532	3.207	30	40	IGEB	
Cc1cccc(N2N=C(C(=O)/C=C3\NCCc4cc5c(cc43)OCCCO5)CCC2=O)c1	100941505	FSKGPTLOHWTITJ-QNGOZBTKSA-N	431.492	3.395	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)s1	223699850	ANWLFQXKYHURGO-AWEZNQCLSA-N	426.589	3.308	30	40	IGEB	
C=CCN1CCN(C(=O)[C@H](C)N2CCCC2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	257302866	SESYVLMXNLCXRV-GBXCKJPGSA-N	432.568	3.001	30	40	IGEB	
C=CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1	3516871	HLXSWOJTFHVJRP-UHFFFAOYSA-N	428.901	3.143	30	40	IGEB	
C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S1)c1ccc(Cl)cc1	9088312	KQYUIQYFSKEKQW-PZLKWIMZSA-N	444.900	3.379	30	40	IGEB	
O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCCCO)C1=O)Nc1ccc(C(=O)O)cc1	17085372	SEUUUZPWUGSVIQ-RWUVGJFLSA-N	441.509	3.118	30	40	IGEB	
C=CCN1CCN(C(=O)c2cc[nH]n2)C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	19558288	HEFLILUNZXJLEV-QFIPXVFZSA-N	444.535	3.415	30	40	IGEB	
CCc1nc2ccccc2n1CC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	25162509	RTZOSNVUNTWTNC-UHFFFAOYSA-N	445.502	3.126	30	40	IGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303232	GJVBXBTWVSSSOM-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
O=C1Nc2ccccc2N[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/C1=N/O	101392549	VDTOPNQPAFVQGL-QBXPHTMBSA-N	425.207	3.038	30	40	IGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccc(Cl)cc1	9306592	FKTBSPVQLUFBFL-BZHIBMDNSA-N	434.970	3.293	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nncn2-c2ccccc2)n(C[C@@H]2CCCO2)c1C	9546879	SHHKKCNANGEDOO-SFHVURJKSA-N	436.541	3.467	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccnc3)ccc2O1	13110709	QVBYWDGEQKGMRN-KSFYIVLOSA-N	444.491	3.270	30	40	IGEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c(=O)c2c1	20738124	GKGHYCPCJKAXJX-UHFFFAOYSA-N	432.524	3.037	30	40	IGEB	
C[C@@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(OC(F)(F)F)cc1	48345259	QFLLRGGKZCDFGU-CYBMUJFWSA-N	426.416	3.249	30	40	IGEB	
CC[C@H]1Oc2cc([C@@H](C)NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)ccc2NC1=O	84735432	CMKJGWSBLVHJJC-ZUOKHONESA-N	446.511	3.137	30	40	IGEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccccc3OCC(=O)O)C(=O)N2C)cc1	100260489	HCHLUWNVOUAIHJ-QDGHFPKDSA-N	426.450	3.170	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cccc(C)c21	100893293	HLBLGNDECCGDLS-FCQUAONHSA-N	441.578	3.416	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	102606834	PAJRKAGTNUDLCR-XWGOGYMWSA-N	438.933	3.323	30	40	IGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)nn(C)c2C)C(=O)C(=O)N1Cc1cccnc1	102748941	GCHTVUPCIJJYBR-MRJHHRETSA-N	432.480	3.062	30	40	IGEB	
O=C1/C(=C/c2cccnc2)Oc2c1ccc(O)c2CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	103500669	OPHZVWIREZHWFL-CBDSRCBXSA-N	441.487	3.184	30	40	IGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)o2)c([N+](=O)[O-])c1	169332247	IRIIAMSTIUZHDH-UGGRIRCHSA-N	433.420	3.250	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)cc1OCC	409209107	GBFFPWVXLRXWCY-UNOMPAQXSA-N	440.477	3.043	30	40	IGEB	
C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccc(F)cc3)c2c1=O	1465377	QJCLHMVOFKHALM-UHFFFAOYSA-N	445.541	3.401	30	40	IGEB	
C=CCn1c(SCc2coc(-c3ccc(F)cc3)n2)nnc1[C@@H]1CCS(=O)(=O)C1	25582324	LXIDINWRMAKTAE-CQSZACIVSA-N	434.518	3.453	30	40	IGEB	
CCCCCCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	100549785	WKLPLHUPPYUENY-JTKSJCOOSA-N	445.641	3.428	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cccc2C)cc1	101309879	KWXYDDAOISRXCQ-HFXWAVGVSA-N	444.578	3.156	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)cc1	101310609	XQDZBBVZTVEXIK-SFEJASTKSA-N	444.578	3.156	30	40	IGEB	
COC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)c2C)c1	408586433	CBKUNZARYTYNRK-WXAOVAFWSA-N	431.492	3.412	30	40	IGEB	
COc1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408740845	IMWUFRIXZUQHOG-VYXQJKENSA-N	432.299	3.224	30	40	IGEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)o1	409132368	OFNMMGZMFARYCA-PDGQHHTCSA-N	445.522	3.191	30	40	IGEB	
CCN1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc21	409190967	CYJRRLOFBLJVEI-XDJHFCHBSA-N	434.206	3.448	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)NCCc1ccccc1	409341376	BNNZRGRIZWHSJW-UHFFFAOYSA-N	449.580	3.154	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1OC	8921600	ZKPWHICTTBWCMQ-YDJIHCHBSA-N	444.915	3.341	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	9045967	VBZKAYQKUNDJPT-FWRKBDRZSA-N	434.970	3.180	30	40	IGEB	
Cc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3ccco3)cc2OC(=O)c2ccco2)n1	15356858	CYKJCQAAGVLHMZ-FSJBWODESA-N	448.391	3.149	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015348	GPQLFCNTOCSBFK-QHCPKHFHSA-N	426.520	3.473	30	40	IGEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CCCO2)C1	19015762	HOYMOKRURSTTSR-ZEQKJWHPSA-N	433.552	3.381	30	40	IGEB	
COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCC(=O)Nc1ccccc1C	409329962	JEJQIFMXLKQBKK-UFFVCSGVSA-N	429.523	3.215	30	40	IGEB	
C/C(=N/Nc1nc(SCC(=O)NC2C3CC4CC(C3)CC2C4)n[nH]1)c1ccccn1	6854974	HQDHNNCGYJORMA-ROTLSHHCSA-N	425.562	3.069	30	40	IGEB	
CC(C)CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)cc2C1=O	8735068	JWBBNTGVFNWFDP-OAHLLOKOSA-N	433.464	3.384	30	40	IGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cnn1-c1ccccc1	9236105	IPWZJFBKKCYLCR-QFIPXVFZSA-N	430.508	3.321	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1	9236550	JWTOCYVSBFDTRW-MRJHHRETSA-N	440.927	3.484	30	40	IGEB	
C/C=C(\C)[C@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C(O)[C@H](C[C@](C)(O)C(=O)O)NC1=O	13369165	ZLIYAXUPOBJNFP-IYBHSADISA-N	445.556	3.159	30	40	IGEB	biogenic,in-vitro
CN(C)c1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	15894404	PFVOIHMNXBYXST-DQBSXFRDSA-N	435.615	3.324	30	40	IGEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCNCC2)cc1	19923414	IOIVYBRZBAWISO-QHCPKHFHSA-N	433.552	3.294	30	40	IGEB	
CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(N)=O	409174050	QTECDAPPSFUBLW-VXLYETTFSA-N	437.477	3.058	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCC)C2=O)cc1Br	409202689	SWPDMTJKPSTDMT-GDNBJRDFSA-N	437.315	3.024	30	40	IGEB	
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)C(=O)NC1=S	681110	VJOCDRAEWHBVHP-WQRHYEAKSA-N	437.521	3.002	30	40	IGEB	
Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N/N=C/c2cc(C#N)n(C)c2C)NC1=O	9561963	ATGMZVKQQXXBMR-LVGSUZFTSA-N	442.932	3.117	30	40	IGEB	
COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O	18197620	AJONZHVWKWGNKI-YPMLDQLKSA-N	439.453	3.378	30	40	IGEB	
Cc1ccc(N/C(N)=N/c2nc(O)cc(CSc3nnnn3-c3ccccc3)n2)cc1C	20477868	FAOUEIVZTJPIHN-UHFFFAOYSA-N	447.528	3.125	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	102804766	SRGZVNHJIKAJBP-MRJHHRETSA-N	425.481	3.470	30	40	IGEB	
C=CCO[C@H]1[C@@H](O)[C@H](O)[C@H](OCC=C)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1	4100821	WZERQFNBSBWGLE-CVIYXSBDSA-N	440.536	3.035	30	40	IGEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(C(C)(C)C)cc1	6415545	OHHSVTBWRAMRJR-SMTRIPRVSA-N	428.525	3.482	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1	101309457	YJDPBBOGMZBGER-MVYQIASVSA-N	444.578	3.156	30	40	IGEB	
CC(C)c1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101316597	PHAVHLGHBJWGIA-SBONIWPVSA-N	444.578	3.490	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cc1F	102737795	LFVXYMYSOHGDNK-YDJIHCHBSA-N	430.451	3.347	30	40	IGEB	
C=CCN(c1ccc(C(=O)NCCCc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O	218391211	LLBNUWYHRLDFLN-UHFFFAOYSA-N	432.542	3.018	30	40	IGEB	
N#CC1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1	226082259	JPKHRTISRMATKO-MRXNPFEDSA-N	427.501	3.420	30	40	IGEB	
Cc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cccc(I)c3)C2=O)c1	408536580	SDLMYGUDSURSEP-HNNXBMFYSA-N	447.232	3.201	30	40	IGEB	
N#C[C@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1	2363842	DUSNBZJSSSNJLW-GOSISDBHSA-N	428.901	3.158	30	40	IGEB	
O=C(CSCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	9187851	SWUUNGUHASVMSY-HFJCDAHVSA-N	432.592	3.221	30	40	IGEB	
CN(CC(=O)Nc1ccccc1N1CCCCCC1)S(=O)(=O)c1ccccc1C#N	12544965	RMQZWSYXRBRBDE-UHFFFAOYSA-N	426.542	3.198	30	40	IGEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)CC2)cc1	24778251	VKKWJJJUBZMJFK-UHFFFAOYSA-N	440.551	3.378	30	40	IGEB	
COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2ccc(OCC(N)=O)cc2)C1=O	100275053	ITIPNLSVVOJAOU-WQRHYEAKSA-N	426.856	3.081	30	40	IGEB	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1	102234517	OLOLFCVTKNYIEP-NMWGTECJSA-N	445.932	3.315	30	40	IGEB	
CC(C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409355199	JPQDGEHDSMUGIH-UHFFFAOYSA-N	447.245	3.442	30	40	IGEB	
CC(C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409361000	PJYBDPNORYPVEL-UHFFFAOYSA-N	449.248	3.376	30	40	IGEB	
CN(C)c1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)cc1	2105261	XAKGKDLWNAJGBW-WMPMWDHYSA-N	429.524	3.099	30	40	IGEB	biogenic
CCCc1cc(-c2nc(C)c(/C(C)=N/NC3=NC(=O)[C@H](CC(=O)O)S3)s2)ccn1	13607555	OLPNFBZWAHORCC-BMYBCIMUSA-N	431.543	3.252	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3F)o2)CC1	14076479	KOSVRHDGAUDPQZ-UHFFFAOYSA-N	439.468	3.104	30	40	IGEB	
CCN/C(=N/c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	18116369	KCABGURKQYBMHO-GOSISDBHSA-N	427.482	3.086	30	40	IGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1	102495748	ZQZAKGYQLUHMCJ-ASBZNUFUSA-N	438.915	3.279	30	40	IGEB	
CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(OC)c(C)c1	226070619	XIIXIPXVIWAGQI-UHFFFAOYSA-N	427.526	3.208	30	40	IGEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1/N=C/c1ccncc1	2098585	LPMDKAJXZNVCJP-UIAHHWCESA-N	435.487	3.282	30	40	IGEB	biogenic
Cc1cccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)c1	2257814	NEIWTELZCLFUEA-JAGRMCENSA-N	428.496	3.266	30	40	IGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(F)cc1Br	12782169	CGHWJXLPBVEDIJ-UHFFFAOYSA-N	440.294	3.311	30	40	IGEB	
COc1ccc(OC)c(/N=C2\SCCCN2C(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1	12868490	DDTMYDDOKYUTOT-IHZLBSTASA-N	435.571	3.111	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC	33936493	YTSGDNAVUVXJEX-YHBQJITHSA-N	427.497	3.261	30	40	IGEB	
O=C1[C@H]2[C@@H]3C[C@H]([C@@H]4Sc5[nH]c(=O)sc5C=C34)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1	101262727	HWFHMXSPJRXTPH-GYUPXDEMSA-N	443.937	3.233	30	40	IGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1	102009662	CGHZQIVZAPHRKH-JLBUNGTFSA-N	447.915	3.143	30	40	IGEB	
Brc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C\c2c[nH]c3ccccc23)cc1	408720797	DJBHKGSUHJNHIS-YVNNLAQVSA-N	449.272	3.290	30	40	IGEB	
Cc1cc(I)cc(C)c1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O	409411132	CZOPKXGSMRAMBL-UHFFFAOYSA-N	435.265	3.197	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2sc(CC)cc2c1=O	2619702	MEMQMYRMEJKAMV-UHFFFAOYSA-N	441.538	3.107	30	40	IGEB	
C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2sc(C)c(C)c2c1=O	3310874	AEMPXQBGZFRGFM-UHFFFAOYSA-N	440.550	3.338	30	40	IGEB	
COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3c(O)ccc4ccccc34)C2=O)cc1	6973751	KMEIVOPVFJBMTG-ORBAKXMTSA-N	448.504	3.478	30	40	IGEB	
CCOC(=O)C(OCC)(OCC)[C@H](c1ccccc1)[C@H](C#N)S(=O)(=O)c1ccccc1	8445503	WABJAUWEWNPYAR-LEWJYISDSA-N	445.537	3.469	30	40	IGEB	
C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc(NC(C)=O)cc1	9045358	QTDCCEOBLFBKPM-UHFFFAOYSA-N	426.498	3.380	30	40	IGEB	
C=CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1ccc(NC(C)=O)cc1	9129870	IVYWCWZTLZACNH-UHFFFAOYSA-N	426.498	3.380	30	40	IGEB	
C=CCn1c(SCc2nnnn2-c2ccccc2)nnc1[C@H]1COc2ccccc2O1	9577890	VZEJHVXNIBXMDA-GOSISDBHSA-N	433.497	3.245	30	40	IGEB	
C=CCOc1ccccc1CN(C(=O)CN1CSCC1=O)c1ccc2c(c1)OCCO2	9765780	GIWYWGRNBBBSBT-UHFFFAOYSA-N	440.521	3.089	30	40	IGEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=C(C)c4ccccc4N3[C@@H](C(=O)c3ccc(OC)cc3)[C@@H]2C1=O	13732180	ZLOWCUJLNZQMBH-WBADGQHESA-N	428.488	3.339	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)c(OC)c1	17112299	DQSOCQBWWJTFQE-OAQYLSRUSA-N	441.480	3.333	30	40	IGEB	biogenic
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1	17180854	UAJXFIYQCRECSX-NRFANRHFSA-N	441.480	3.246	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O	19015637	WRDXGNDIIIEETC-JOCHJYFZSA-N	426.520	3.473	30	40	IGEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCCOc2ccc(Cl)cc2Cl)cc1	23292787	PSXBISXWZYOJJR-UHFFFAOYSA-N	443.308	3.421	30	40	IGEB	
COCCCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100913114	APNNGLXBUYYPSN-LRXSNBMBSA-N	446.550	3.393	30	40	IGEB	
CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	245380324	WKLPLHUPPYUENY-OYTPZHDJSA-N	445.641	3.428	30	40	IGEB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(CC#N)c3ccccc23)C1=O	409238783	LYJCSRRCGSIJTP-DEDYPNTBSA-N	427.464	3.259	30	40	IGEB	
C=CCO[C@H]1[C@@H](O)[C@@H](O)[C@H](OCC=C)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1	4100819	WZERQFNBSBWGLE-FBQZJRKBSA-N	440.536	3.035	30	40	IGEB	
CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)O)c(OC)c3)S2)cc1	9261444	MQTBSOYLTZGNHX-WOJGMQOQSA-N	428.466	3.449	30	40	IGEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)c1	9275497	WRVPXPJVWXQKQG-OAQYLSRUSA-N	448.523	3.100	30	40	IGEB	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1	9378121	BPJQMHCYLRUBEE-UHFFFAOYSA-N	431.525	3.483	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3cccs3)CC2)cc1	9765620	YJAINRJPTYRHGD-IBGZPJMESA-N	429.567	3.384	30	40	IGEB	
CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1	12628306	RGODWLGGDDSAOL-COPMAWBXSA-N	427.526	3.362	30	40	IGEB	
Cc1sc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C#N)c1C	32768164	UMBQAQKMXQPQLP-UHFFFAOYSA-N	428.539	3.148	30	40	IGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1	71796234	CWLSFHPZQJZSNI-DHIUTWEWSA-N	445.519	3.402	30	40	IGEB	
C=CCO[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCC=C)[C@H](O)[C@@H]1O	101026247	WZERQFNBSBWGLE-HQJTZPOCSA-N	440.536	3.035	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309133	WOYNWKSABACBOC-SFEJASTKSA-N	444.578	3.320	30	40	IGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1cccc(Br)c1	104189286	DHEKSKAQXPZOPS-GROYHEBESA-N	433.302	3.416	30	40	IGEB	
CC1(C)CC(=O)[C@H]([C@@H](c2ccccc2OCC#N)[C@@H]2C(=O)CC(C)(C)C[C@H]2O)[C@@H](O)C1	408812213	CSISCWPDOKANKQ-GKMDNJIPSA-N	427.541	3.405	30	40	IGEB	
Cc1ccc(-n2c(=C(C#N)C#N)s/c(=C\c3ccccc3Br)c2=O)c(C)c1	3362125	JCMPLCXNSYLFIM-GRSHGNNSSA-N	436.334	3.305	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	9187865	DVKWCCFZAXRHPU-MMCXBBQTSA-N	432.542	3.450	30	40	IGEB	
C#CCOc1cc(Br)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC	9260471	DRXJEEAUOVJQCT-ZDLGFXPLSA-N	441.306	3.240	30	40	IGEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)o2)cc1	12418393	JRPMUKLDBSJOQH-UHFFFAOYSA-N	448.479	3.201	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)n(C[C@@H]2CCCO2)c1C	12683568	KDGMGMCIJGJNNV-QFIPXVFZSA-N	446.555	3.412	30	40	IGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20263636	SVNDIBLPTQOALQ-HSZRJFAPSA-N	448.519	3.162	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccncc1	20309105	XSRNYRXQPBOJRN-NRFANRHFSA-N	431.492	3.470	30	40	IGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1	40114736	LHYATXBPBOABHK-UHFFFAOYSA-N	429.465	3.172	30	40	IGEB	
N#Cc1ccc2ncc(S(=O)(=O)c3cc(F)cc(F)c3)c(N3CCC[C@@H]3CO)c2c1	71775264	JWCFWALLCUWSTN-MRXNPFEDSA-N	429.448	3.179	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccc(OC)c1OC	102508531	GYMGOEOFPCTVPE-NHFXJNLRSA-N	441.480	3.089	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	102930732	IQRNMJQGEUGGLB-NHFXJNLRSA-N	440.452	3.370	30	40	IGEB	
COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1O[C@@H](C)C(=O)O	409012356	JKNOMUFLIRRAHX-CRRPLPBISA-N	428.466	3.013	30	40	IGEB	
O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCOCC2)s1	658537	LEGZKVNAFWTQRE-UHFFFAOYSA-N	428.341	3.018	30	40	IGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cnn1-c1ccccc1	8901643	QQJYQWLSFOLHOI-JOCHJYFZSA-N	448.498	3.460	30	40	IGEB	
COc1cccc(C(=O)Oc2ccc(/C=N/Nc3ncnc(Cl)c3N)cc2OC)c1	9234009	OAZWUCASSABKKG-KIBLKLHPSA-N	427.848	3.395	30	40	IGEB	
COc1ccc(NC(=O)CN2CCN(c3nc(C(C)C)c4c(c3C#N)CCC4)CC2)cc1	9410187	LCLYEUINDHAYRK-UHFFFAOYSA-N	433.556	3.335	30	40	IGEB	
Cc1nn(-c2ccccc2)c(CSc2nnc3n(C)c(=O)c4ccccc4n23)c1C#N	10722127	VNIXSHLLJBRDGI-UHFFFAOYSA-N	427.493	3.239	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2CCCc2ccccc2)cc1	12468675	RRLYQZQSBSCDSD-VWOFGYOZSA-N	439.537	3.303	30	40	IGEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2nc(C)cc(=O)[nH]2)cc1OC	12603895	CTOKVJOJTYNZFO-ZMOGYAJESA-N	430.468	3.394	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O	13686001	VVODSABULRCIAE-IBGZPJMESA-N	449.960	3.439	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)NC)CC(=O)N2CCc2ccccc2)cc1	18117056	OSAHQZRDZSKXPQ-VWOFGYOZSA-N	439.537	3.174	30	40	IGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	24790724	FPYPBFSNZGYMQG-GOSISDBHSA-N	425.444	3.202	30	40	IGEB	
C[C@H]1CN(c2oc(/C=C3/SC(=S)N(Cc4ccco4)C3=O)nc2C#N)C[C@H](C)O1	27022984	VCIOUIBIKXBBGT-SWQXEMSJSA-N	430.511	3.154	30	40	IGEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1	252514092	BDXKGNWLCWZTAO-YQVWRLOYSA-N	434.311	3.462	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl	9175093	WKDOEXFDRNECOM-YDJIHCHBSA-N	444.915	3.341	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3ccccc3n2C)cc1	11726414	JQRLYRIWTOTJKJ-QURGRASLSA-N	427.551	3.344	30	40	IGEB	
C=CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)nc1C	11916010	HBBIDGCDFSADRC-UHFFFAOYSA-N	427.438	3.473	30	40	IGEB	
COc1ccccc1/N=C1\NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1	12608882	LUTIMIMOQNGJFG-CYBMUJFWSA-N	430.555	3.134	30	40	IGEB	
Cc1ccc(-c2ncc(C#N)c(=O)n2CC(=O)NCc2ccccc2Br)cc1	49006173	QSQFUXKBTJFCLB-UHFFFAOYSA-N	437.297	3.169	30	40	IGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	102170256	YKCLDJRAXKGKEX-MOBKVPTQSA-N	437.540	3.490	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1OC	102864061	FNMBVHZPEGSWKX-MRJHHRETSA-N	431.448	3.116	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cccc(C)c2)S(C)(=O)=O)s1	222920052	IORRQYBKUUAZSS-AWEZNQCLSA-N	426.589	3.308	30	40	IGEB	
Cn1cc(/C=N/NS(=O)(=O)c2ccc(I)cc2)c2ccccc21	408818739	QJNZWUKXNJDAGV-VCHYOVAHSA-N	439.278	3.095	30	40	IGEB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1	12557272	SCXHFACYIMCHME-UHFFFAOYSA-N	433.555	3.312	30	40	IGEB	
C[C@H]1CN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)C[C@@H](C)O1	13595416	GKZJAMKQIIUKJK-PGNKNYKJSA-N	432.523	3.110	30	40	IGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(O)c2)cc(OC)c1OC	18198281	WMVSESVLZBCEHK-PEBXRYMYSA-N	448.479	3.425	30	40	IGEB	
C=CCn1c(SCC(=O)N[C@@H](c2ccccc2)c2nccn2C)nnc1-c1ccco1	21556785	GMDAKFMLMPSUQE-IBGZPJMESA-N	434.525	3.456	30	40	IGEB	
COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225637485	NGYYHPALEMLBEG-IPJJNNNSSA-N	431.510	3.097	30	40	IGEB	
C[C@]12CCC(=O)C=C1C[C@@](C)(C(=O)O)[C@@H]1[C@@H]3CC[C@@](O)(CCCC(=O)O)[C@@]3(C)C[C@@H]3O[C@@]312	1570007890	FBBSIFUWNZFOIK-PLROYDQZSA-N	446.540	3.336	30	40	IGEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(OC)cc2OC)cc1	8964632	ZEWZPYNKPVCLLK-FQEVSTJZSA-N	425.437	3.370	30	40	IGEB	biogenic
O=S(=O)(N[C@H]1CCCC[C@H]1Sc1nncn1/N=C/c1ccco1)c1ccccc1	9494419	GNGGUYSRZRUWKK-JUPCWZCXSA-N	431.543	3.135	30	40	IGEB	
N#CCn1c(COC(=O)c2ccc(Cl)c(N)c2)nc2sc3c(c2c1=O)CCCC3	14255445	FVAFJZCGASYUHH-UHFFFAOYSA-N	428.901	3.453	30	40	IGEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1	16739670	OPGDDHPTYFNHIV-IXJMWADBSA-N	431.861	3.199	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	19635773	SPZWUCJBIAZJLF-OEPMTFCVSA-N	442.468	3.079	30	40	IGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	36638670	OTWOTAUTCKRLCO-KNNRNJKJSA-N	446.978	3.005	30	40	IGEB	
COc1ccc(OC)c(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)c1	2108167	IHGYGSGRTMWIQS-SCRDLHCBSA-N	446.507	3.050	30	40	IGEB	biogenic
C=CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@@H]1c1ccc(Cl)cc1	6461708	QPRYKRULMUCXBD-MRXNPFEDSA-N	434.905	3.215	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1OC	9177965	RAFFLJPWSRZQDG-NHFXJNLRSA-N	428.485	3.060	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccnc1	13150834	LYYDGQYZPXLZBJ-NRFANRHFSA-N	440.569	3.078	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccn(C)n2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	19290957	BIVWYWDDCXVKEY-HXUWFJFHSA-N	434.565	3.478	30	40	IGEB	
CC(C)c1ccc(OCc2nnc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n2N)cc1	22017521	LPVVMPVJYWJNRE-BTYIYWSLSA-N	430.578	3.229	30	40	IGEB	
C=CCOc1cccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1	30940816	USOMXLYOJABPEZ-IBGZPJMESA-N	436.917	3.461	30	40	IGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312435	VVSZHIHODIDMSU-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
Cc1ccc2[nH]c3nc(N/N=C4\C(=O)N(C)c5ccc(Br)cc54)nnc3c2c1	101673351	FVUVHRUDJHWVKF-JLPGSUDCSA-N	436.273	3.370	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	102711961	YIVKTDFKESXFNS-ZWTLYLSISA-N	438.933	3.323	30	40	IGEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2	16779288	ILMIANQAYKFVTJ-NRFANRHFSA-N	429.432	3.026	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCc3nc(-c4cccc(F)c4)nc(NC4CC4)c3C2)cc1	96254235	BQJUUVWQKLZOCD-UHFFFAOYSA-N	449.511	3.476	30	40	IGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S1	409079000	KBTLPSMZBZTLMA-PTNGSMBKSA-N	435.498	3.060	30	40	IGEB	
N#Cc1ccnc(O[C@H]2CCCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1	575612209	JHRWQOCPAQRYJR-KRWDZBQOSA-N	425.432	3.345	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	3631454	SPZWUCJBIAZJLF-LWLIDHTLSA-N	442.468	3.079	30	40	IGEB	
Cn1c(Oc2ccccc2/N=C\c2cc(Br)ccc2O)cc(=O)n(C)c1=O	8453854	AHRXWCFTNSLKNI-NHDPSOOVSA-N	430.258	3.095	30	40	IGEB	
CC(=O)[C@@H](Sc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N)C(=O)N(C)C	9420208	RKKXXHFCQOEPPJ-CQSZACIVSA-N	441.456	3.402	30	40	IGEB	
N#Cc1cccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1	12552697	CKWLGPFSHZZURO-UHFFFAOYSA-N	435.461	3.383	30	40	IGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)o1	16215039	MLKNKHINKTYLMY-DDHDZHABSA-N	433.420	3.395	30	40	IGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	20150019	GNWISGDTDXOBGH-FQEVSTJZSA-N	439.468	3.133	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)s1	22400536	JSGZOPHLDYHJHQ-UHFFFAOYSA-N	434.568	3.229	30	40	IGEB	
Cc1c(Cl)cc(S(=O)(=O)/N=C(\O)CCCNC(=O)c2ccccc2)cc1[N+](=O)[O-]	40145344	RXPZWSFLCMYJBY-UHFFFAOYSA-N	439.877	3.412	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(C)(=O)=O)ccc21	100875461	AFEGDVPDQVNBDD-ZZEZOPTASA-N	449.351	3.243	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OCC	102488709	KZMGYBDTXNYVSH-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)c1	102860996	LDQZVSPZCXEOTR-IAMBOQNYSA-N	448.523	3.025	30	40	IGEB	
Cc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccccc2I)C1=O	408531912	HMPTVEVGOGWEHR-LBPRGKRZSA-N	447.232	3.201	30	40	IGEB	
CCCCn1c(N/N=C/C(Br)=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	8935106	JIERBDGLHGJMEM-CONBCKQJSA-N	445.321	3.057	30	40	IGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)C1	9234051	RVDFDZYZQZLBGY-MRXNPFEDSA-N	441.915	3.321	30	40	IGEB	
CCOc1ccccc1CCC(=O)[C@@H](C#N)c1nnc(N2CCOCC2)n1-c1ccccc1	40156527	WUVUNIMPNKSTMF-OAQYLSRUSA-N	445.523	3.312	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2	90530616	LFSZLDJSHWDDDA-QFIPXVFZSA-N	445.475	3.323	30	40	IGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCC(CCC(N)=O)CC3)c2)c1	95454916	GLJVCKRCVOLDSP-UHFFFAOYSA-N	433.508	3.382	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	100118973	AAPFVZOGMOQGDV-LEKPLPIFSA-N	443.547	3.234	30	40	IGEB	
COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)NCc1ccccc1	226045808	RFNUYFQBZPQRMS-UHFFFAOYSA-N	435.505	3.492	30	40	IGEB	
COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc(OC)c1OC	408721213	MNSUPAKPASMLGV-FSJBWODESA-N	441.467	3.292	30	40	IGEB	
CN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=Nc1ccccc1	409245650	XABCKYQZZXNDGX-UBWZAKNHSA-N	437.521	3.158	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OC(C)C	409408472	XXHPWPQKJAMDEZ-MGBSGCIJSA-N	433.302	3.386	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(OC)cc3)S2)cc1	662252	GZNYEJVGPRLRJY-RWUVGJFLSA-N	441.509	3.462	30	40	IGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)c2C#N)C1	3417127	VCXWODCWVFJZMI-JCQPUDPBSA-N	434.521	3.077	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccnc2)cc1	9359206	MZYKNMLDBXRPBO-HOGKFDNTSA-N	435.524	3.410	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Cl)c1)c1ccncc1	20358879	JXOCCLVFAVOMKQ-HXUWFJFHSA-N	441.915	3.036	30	40	IGEB	
COc1ccccc1N1CCN(C[C@H]2C(=O)O[C@@H]3C4=C(C)C(=O)C=C[C@]4(C)CC[C@@H]23)CC1	59408813	ZPFCKLJVWGPBDI-KQFQIQHFSA-N	436.552	3.231	30	40	IGEB	biogenic
N#Cc1ccc(Oc2cccc(C(=O)N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1	89780727	KCFNUDYTRSCOML-FGZHOGPDSA-N	433.420	3.083	30	40	IGEB	
COc1ccc(CCc2n[nH]c(/N=C(\O)[C@H](C)N3Cc4ccccc4C3=O)n2)cc1OC	95473275	VLRXCZQXIIEXKU-AWEZNQCLSA-N	435.484	3.240	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1OC	100302028	HURXVZKVZVQDDY-AXCQEXJXSA-N	445.313	3.243	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(OC)cc2)S(C)(=O)=O)s1	222972839	YAGNCDLQNWTOFL-CQSZACIVSA-N	442.588	3.008	30	40	IGEB	
CCCN1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)c2ccccc21	409224703	LIYKQZIOQRGGFI-ZTKZIYFRSA-N	442.527	3.210	30	40	IGEB	
NC(=O)COc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384071	CETPNPYSYIKWIP-LGJNPRDNSA-N	432.867	3.463	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc1	9070888	QQBOBELTNZZFKW-JOCHJYFZSA-N	448.523	3.181	30	40	IGEB	
CC(C)OCCCn1/c(=N/C(=O)c2ccccc2)c(C#N)cc2c(=O)n3ccccc3nc21	9222355	YTVXBJCZLFKGMD-XAYXJRQQSA-N	441.491	3.077	30	40	IGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	32905226	CHTQGFRHIDMONH-LJQANCHMSA-N	439.471	3.244	30	40	IGEB	
COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC)cc1	102659318	DPEDOQFBWGKRFS-KRWDZBQOSA-N	431.448	3.444	30	40	IGEB	
COC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)c1	408586432	CBKUNZARYTYNRK-JNVMQLBYSA-N	431.492	3.412	30	40	IGEB	
CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)O	409102852	ULKPVLPFRZHHRE-UFWORHAWSA-N	439.222	3.060	30	40	IGEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCN3CCOCC3)c(=N)c1[C@@H]2c1ccccc1	2407569	YXVYNPZRYKLAAC-OAQYLSRUSA-N	448.567	3.252	30	40	IGEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)C[C@@H](C)O1	11691970	SZHYPULPFJGEHA-MDOVXXIYSA-N	440.500	3.421	30	40	IGEB	
CC(C)(C)N/N=C(\C(=O)Nc1cccc(Cl)c1)[C@@H]1C(=O)Nc2ccccc2[S@@]1=O	17214744	KSWKGVYHVCOOAY-NNNVILNKSA-N	432.933	3.151	30	40	IGEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1OC	409212121	PBMSRLPHWIIVRN-WJDWOHSUSA-N	436.917	3.265	30	40	IGEB	
Cc1ccc[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1	2375096	WNHPWHRNVARZMV-UHFFFAOYSA-O	439.900	3.162	30	40	IGEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)nc3c(C)cccn23)=C(O)C(=O)N1CCN(C)C	9177695	RVQAHHXMLRPSTP-NRFANRHFSA-N	448.523	3.100	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	15276064	AAPFVZOGMOQGDV-XUTUTRJZSA-N	443.547	3.234	30	40	IGEB	
CCOC(=O)[C@@H](Nc1ccc(C)cc1)[C@]1(O)OC(c2ccc(Br)cc2)=CC1=O	16682184	LEOQLRLOUHIZHD-TZIWHRDSSA-N	446.297	3.430	30	40	IGEB	
Cc1ccc([C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2)cc1	25530080	WIPGOZYOEDMDDC-DEOSSOPVSA-N	433.533	3.393	30	40	IGEB	
O=C(O)COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br	30813986	KHEBGNXBJOQKCC-DVZOWYKESA-N	429.614	3.315	30	40	IGEB	
N#Cc1cnn2c(O)cc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)nc12	40114189	AXOHHBNKXXADLT-UHFFFAOYSA-N	426.461	3.298	30	40	IGEB	
O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)occ1OC/C(O)=N/C1CCCC1	56949819	KDHMIVNUIAGXIV-UHFFFAOYSA-N	429.492	3.379	30	40	IGEB	
COc1ccc(/C(O)=N/S(=O)(=O)c2cc(OC)c(OC)cc2Br)c(F)c1	71808804	WJOQEHOAADILFJ-UHFFFAOYSA-N	448.266	3.308	30	40	IGEB	
COc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316212	UECYXHNZVUYDEX-YSRXLGAZSA-N	436.942	3.264	30	40	IGEB	
C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408564678	DNZIDQZOHRAJIV-FSJXIACGSA-N	443.887	3.435	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)O	408786205	GYYTUIDNRPOSSW-XDHOZWIPSA-N	434.448	3.162	30	40	IGEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)O)cc2)C1=O	408936714	HHACBXFRQXDZLX-XSFVSMFZSA-N	440.411	3.216	30	40	IGEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1	409207274	QVOPYIIBLJMLOV-AUWJEWJLSA-N	430.464	3.437	30	40	IGEB	
CC(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	9283173	FPTRDRAUTCYLTM-UHFFFAOYSA-N	443.525	3.076	30	40	IGEB	
C=CCc1ccc(OC[C@@H](O)Cn2cnc3cc(Cl)c([N+](=O)[O-])cc3c2=O)c(OC)c1	12742609	KSTPDSVAVCULOH-AWEZNQCLSA-N	445.859	3.135	30	40	IGEB	
Cc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	24746589	YTWBPCRZKAPBBI-UHFFFAOYSA-N	445.548	3.320	30	40	IGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1	102930222	MUOJQZGBVPAIDG-MOBKVPTQSA-N	447.491	3.412	30	40	IGEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)s1	225495376	AEVBKKPEXWELQR-UHFFFAOYSA-N	426.589	3.310	30	40	IGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1cccc([N+](=O)[O-])c1	409353384	JYHKFNYBNDVFHU-UHFFFAOYSA-N	446.419	3.480	30	40	IGEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1)Nc1ccc(F)cc1	409357175	JIDNYARYPRUFRU-UHFFFAOYSA-N	432.411	3.141	30	40	IGEB	
Cc1cc(Nc2nc(C(=O)NCc3ccccn3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585294727	VBPDYUABOYDRBH-MRXNPFEDSA-N	448.556	3.013	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)cc1	4788192	NOVYKYZGGOZTSQ-CYFNAFFESA-N	427.497	3.260	30	40	IGEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccccc1OC	13149661	GCPNXGBOGDJNKW-UHFFFAOYSA-N	436.493	3.446	30	40	IGEB	
CSc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c(C#N)c(-c2ccccc2)n1	19820774	NRIKOWVVMWGYJI-UHFFFAOYSA-N	425.539	3.039	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1OC	20228159	AYERMWKIBKOYLU-FQEVSTJZSA-N	428.485	3.135	30	40	IGEB	
C=CCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)nnc1[C@@H]1CCS(=O)(=O)C1	24926096	NDVPVJYOSOSHNG-UONOGXRCSA-N	430.555	3.211	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccccc2OC)C1=O	408528555	BNAIFBXLJCWASG-GFCCVEGCSA-N	446.257	3.068	30	40	IGEB	
COc1ccc(CCNC(=O)C[C@H]2S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC	13136860	JXPOPAOMPJLOQR-HXUWFJFHSA-N	441.553	3.289	30	40	IGEB	
COc1cc(C=NN2CCN(Cc3ccc(C)cc3C)CC2)cc(OC)c1OC(C)=O	19849402	WQXTXVXCHLDQLK-UHFFFAOYSA-N	425.529	3.398	30	40	IGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@H]1CCCN1S(=O)(=O)c1ccccc1F	36391978	CQWORSRRUZFUSZ-JOCHJYFZSA-N	449.507	3.412	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C	101310763	FLPUMEQEFLDUNF-NSARFRHESA-N	444.578	3.156	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)o1	102884754	DZHLIGAWRMRJFY-JBCNATCCSA-N	440.496	3.123	30	40	IGEB	
CC(C)OC(=O)COc1ccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1	409187608	SJNRUTNTWKYUFE-UCQKPKSFSA-N	426.494	3.483	30	40	IGEB	
N#Cc1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)CN)c1=O	1585101	LPNBODYVKZXRID-UHFFFAOYSA-N	443.290	3.258	30	40	IGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1	9042082	JVLTXQIDXNJGDH-NRFANRHFSA-N	436.487	3.312	30	40	IGEB	
C=CCSc1nnc(NC(=O)COc2ccc(I)cc2)s1	16008009	HRHBUWIRKZGPEC-UHFFFAOYSA-N	433.296	3.438	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1	20219324	DFSUOSHOIASEFK-NRFANRHFSA-N	440.471	3.127	30	40	IGEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(C(=O)c2ccco2)CC1	35362558	KKBDLAUVGQGAMU-OAHLLOKOSA-N	426.542	3.267	30	40	IGEB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(Cc2ccc(C#N)cc2)c2ccccc12	39556675	OHDZPSINABXGQS-NHDPSOOVSA-N	444.516	3.134	30	40	IGEB	
CCN1C(=O)[C@H]([C@H](O)c2cc(OC)ccc2OC)S/C1=N/c1ccc(C(=O)OC)cc1	100289808	CWFZYOJXNPBBSO-HFXWAVGVSA-N	444.509	3.175	30	40	IGEB	
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	408536188	QFAJZUCIUUVMST-OAHLLOKOSA-N	433.342	3.094	30	40	IGEB	
C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408563361	AGINWBHBQYABIW-ZFIHGSKBSA-N	435.480	3.315	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OC(C)C)cc2Br)C(=O)NC1=S	408900963	ARPGBSZQQKEHHY-KPKJPENVSA-N	439.331	3.058	30	40	IGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O	409056628	NBYBOLDCYOZZKB-WJDWOHSUSA-N	440.433	3.162	30	40	IGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)S1	409089435	JDKBPNJOARXETQ-LCYFTJDESA-N	425.890	3.402	30	40	IGEB	
C=CCN1C[C@@H](C(=O)N(CCCN(C)C)C(=O)NCC)C=C2c3cccc4c3[C@H](C=N4)C[C@H]21	1570003145	AYKVVZPJQAWKPW-SFYKDHMMSA-N	449.599	3.269	30	40	IGEB	
COc1ccc2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@@]12C=CC(=O)[C@@H]3c1c(OC)ccc(OC)c12	1699864	DQTBOURYFPQWFJ-YVAZPRMJSA-N	447.531	3.393	30	40	IGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1	3275978	SGMMNFNKTZBOLE-PXLXIMEGSA-N	442.566	3.268	30	40	IGEB	
CNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccccc2)S1	6878874	LABOGSCPWKSSCH-MAVBTGMRSA-N	427.526	3.014	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1	20171875	ZUQPFIZLUYKDEK-OAQYLSRUSA-N	442.462	3.265	30	40	IGEB	
Cc1ccc(S(=O)(=O)N2CCN(c3nc(CC(C)C)c4c(c3C#N)CCC4)CC2)cc1	20190866	YDTXTTWHLFNLBN-UHFFFAOYSA-N	438.597	3.460	30	40	IGEB	
N#Cc1ccc(CN2CCN(Cc3nc4scc(-c5ccco5)c4c(=O)[nH]3)CC2)cc1	22919680	LPSYXIDAVHYTTD-UHFFFAOYSA-N	431.521	3.434	30	40	IGEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCc1ccccc1CN1CCCC1=O	25497476	WGBNXKCUHCIASZ-SFHVURJKSA-N	429.480	3.144	30	40	IGEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	32639331	GNNFBPCUWWZOOO-AAGTZJIKSA-N	437.768	3.114	30	40	IGEB	
Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)c1	57492742	SMEDSDBZUVBISL-UHFFFAOYSA-N	430.489	3.341	30	40	IGEB	
COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)CC2)c1	59409342	BWCCPKOGNYJWSN-XQDLNMBRSA-N	440.584	3.343	30	40	IGEB	biogenic
N#Cc1ccc(Oc2cccc(C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1	89780726	KCFNUDYTRSCOML-FCHUYYIVSA-N	433.420	3.083	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2Cc2cccnc2)c1	102736307	KSLLOSWGZANQDJ-MRJHHRETSA-N	432.480	3.062	30	40	IGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCc2cccc(C)c2)S1(=O)=O	219197579	MGRYGHACGKBWER-UHFFFAOYSA-N	442.537	3.395	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1Cl	226079944	WOSAAQFHEQRBEZ-UHFFFAOYSA-N	433.917	3.260	30	40	IGEB	
C=CCNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1	9126968	XXKZUIHGZRDSJZ-UHFFFAOYSA-N	425.489	3.101	30	40	IGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@@H]1CCS(=O)(=O)C1	12801133	ZSVYIWRIQMZNNZ-QWHCGFSZSA-N	440.978	3.139	30	40	IGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3Cl)n2)n(C[C@@H]2CCCO2)c1C	12930646	LYCBEQGKPDBODZ-HNNXBMFYSA-N	439.907	3.101	30	40	IGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2	17144444	JGBGRWQIONQJAF-OAQYLSRUSA-N	443.503	3.228	30	40	IGEB	
COC(=O)COc1cc(Br)c(C=C2C(=O)c3ccccc3C2=O)cc1OC	408914562	QRLGJYDGMMCXAM-UHFFFAOYSA-N	431.238	3.472	30	40	IGEB	
Cc1cc(I)ccc1NC(=O)COC(=O)c1ccc(C#N)cc1F	409213534	UGWJETOOSKGQTI-UHFFFAOYSA-N	438.196	3.406	30	40	IGEB	
CC(C)OCCNC(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1	585293388	GJWLJGZTBBBHOW-INIZCTEOSA-N	428.562	3.139	30	40	IGEB	
C=CCO[C@H]1[C@@H](O)[C@H](O)[C@@H](OCC=C)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1	4100820	WZERQFNBSBWGLE-YDWVBLCLSA-N	440.536	3.035	30	40	IGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(C(F)(F)F)c1)C1=C(CC(C)(C)CC1=O)N2	9972519	FUDODXRBRUAXIJ-OAHLLOKOSA-N	433.430	3.303	30	40	IGEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C	16740985	SQCAAKKINWLAIW-YHCMSDNUSA-N	431.377	3.077	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccncc1	20219804	BLIZMDAYYGBTSZ-JOCHJYFZSA-N	447.539	3.348	30	40	IGEB	
CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1	21461360	LXMNXHYXVVTRLF-OXQOHEQNSA-N	439.537	3.289	30	40	IGEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCC#N)n2[C@H](C)COC)c1	36209511	XPCPMGICFHOQQL-OAHLLOKOSA-N	437.591	3.189	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OCC	4194212	YOUFKGUSCCVDFA-GMVOTWDCSA-N	427.497	3.261	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	9045977	VBZKAYQKUNDJPT-IOGQSSPCSA-N	434.970	3.180	30	40	IGEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)COc2ccc(C(=O)c3ccccc3)cc2)n1	9244962	AQDDVNAKIZUVHN-IBGZPJMESA-N	434.473	3.481	30	40	IGEB	
CC(=O)Nc1sc2c(c1C(=O)OCc1nc3ccccc3c(=O)n1CC#N)CCCC2	9282817	WJRUAWVQWNGRLH-UHFFFAOYSA-N	436.493	3.176	30	40	IGEB	
C=CCc1cccc([C@H]2OCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)c1O	9348313	JTINNEJPYTVEOV-XMMPIXPASA-N	443.503	3.259	30	40	IGEB	
COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	9437934	IZJGVNLTGOTNHM-INIZCTEOSA-N	443.525	3.147	30	40	IGEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(S(=O)(=O)O)cc1	17293329	RUFDFZGYKFRGAD-XLNRJJMWSA-N	441.494	3.247	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)c1	32505477	VAWIRAQJSLGBOG-SFEJASTKSA-N	428.579	3.456	30	40	IGEB	
Cc1c(C#N)c(NC(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2)n(-c2ccccc2)c1C	32878854	KRQJKCKSFKEWMK-QGZVFWFLSA-N	444.491	3.266	30	40	IGEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(I)o2)nc1	59925134	WNXYRSCXXADJQA-LHHJGKSTSA-N	436.991	3.396	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102434221	OTURDENQGARQHN-NHFXJNLRSA-N	447.447	3.129	30	40	IGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCN(C)C	102895224	PWVRJEPXXBORRF-MOBKVPTQSA-N	438.524	3.466	30	40	IGEB	
COc1ccc(N=C2NC(=O)/C(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)S2)cc1	408963276	BGNRDDFKBKMGCJ-CPNJWEJPSA-N	440.481	3.332	30	40	IGEB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)cc1	409379061	UXWLFDUQPLFGLR-CPNJWEJPSA-N	430.489	3.395	30	40	IGEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)O	409402323	HHEJISQWTMQINO-UHFFFAOYSA-N	429.432	3.418	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1	2064986	XIOVRPASDWBGJG-FNWSHLARSA-N	441.509	3.462	30	40	IGEB	
COC(=O)c1ccn(CSc2nnc(C(F)(F)F)n2/N=C/c2sccc2C)n1	2733118	FGIDJZDDRKPJHG-FBCYGCLPSA-N	430.437	3.282	30	40	IGEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2Cl)n2nnnc2N1	10232433	ZJPRCMOQKDTZKS-AWEZNQCLSA-N	436.280	3.366	30	40	IGEB	
CC/N=C1\S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)C(=O)N1CC	16809797	PQWWHSYYGVQRLO-WBOBJJNYSA-N	437.587	3.472	30	40	IGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccnc2)cc(OC)c1OC	18198214	ZMOCWUBOVWDSRZ-SZNDQCEHSA-N	433.468	3.115	30	40	IGEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1	18198962	MAFAHPUQYNPURB-QRQCRPRQSA-N	447.495	3.302	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@]12C(=O)N(C)c1ccccc12	19640540	XPWAQHHNOSLJEL-YHAMSUFESA-N	444.487	3.065	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309712	IBBIXDSASPZANK-REIYOJKLSA-N	439.002	3.168	30	40	IGEB	
C=CC/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1S(=O)(=O)c1ccccc1	3327427	BVMMXYHHFDPFCA-VEGAHXMMSA-N	443.550	3.199	30	40	IGEB	
CC(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	3882061	PHEOVVDXTQVHAZ-OFUZTXAKSA-N	444.568	3.155	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)cc1OC	9043448	MMZDYQROWAPWNR-JBCNATCCSA-N	442.512	3.369	30	40	IGEB	
CCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)n1Cc1ccccc1	12849009	NUZUOQRCYRTHJW-MRXNPFEDSA-N	449.536	3.423	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)c(OC)c1	16699800	BAXAFNXASWPEQY-FQEVSTJZSA-N	429.444	3.458	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)cc1	32505592	FQKYXCOLGJJNTM-OLRZEJHZSA-N	436.505	3.117	30	40	IGEB	
CC/N=C1\S/C(=C\c2cc([N+](=O)[O-])cc(I)c2O)C(=O)N1CC	59104320	WISWZAYDBXLCGF-PYMZAMRJSA-N	447.254	3.217	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1OC	408728519	NVYNGQXPSRXTHV-UJTXMJSPSA-N	433.302	3.388	30	40	IGEB	
Cc1cccc(C(=O)Oc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2[N+](=O)[O-])c1	409406256	BCFWVPMZAOMNDO-HZVDNRATSA-N	445.431	3.263	30	40	IGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)O)[C@H]2c2ccc(Br)cc2)cc1	9110585	WVBVGWCGUVSEIL-KRWDZBQOSA-N	430.254	3.420	30	40	IGEB	
C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9665006	GZTXSLPHCCZARY-STQMWFEESA-N	432.575	3.173	30	40	IGEB	
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1-c1ccncc1	9872151	SLAFOAJGZKVXFS-OAHLLOKOSA-N	434.525	3.382	30	40	IGEB	
CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCC(N)=O)c(OCC)c3)S2)cc1	13880731	UARNELVKVSOMHG-XDHOZWIPSA-N	441.509	3.240	30	40	IGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1	33834395	MZRGAHUCAGXMQE-MJWYBRSISA-N	445.487	3.018	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	96832990	RORZZEAZUHHOQE-HXUWFJFHSA-N	432.436	3.460	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(C)(=O)=O)ccc21	100874455	CCXSDCXCXCWDRH-MRCUWXFGSA-N	432.523	3.051	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	102867005	DHIPGHSQGIAZDJ-JBCNATCCSA-N	441.480	3.256	30	40	IGEB	
N#Cc1ccnc(OC[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1	1775971898	XJYQKIMPUBWSRM-HNNXBMFYSA-N	436.331	3.195	30	40	IGEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccc(N(C)C)cc3)S2)cc1	4087664	WQIAWHLMBZYICI-IXOWOOARSA-N	439.541	3.102	30	40	IGEB	
CCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccc(OC)cc3)C2=O)cc1	4180987	NSUOKLOXUGKZBR-ANRKENSESA-N	440.525	3.408	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1OC	8926776	AJEOYZTWEYAZKD-FQEVSTJZSA-N	443.427	3.286	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC	9042124	KNLSYRXTJNRDJL-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O	19015642	ZZXBTEHJMIJEJX-QHCPKHFHSA-N	426.520	3.473	30	40	IGEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2cnccn2)C1	19015854	VZBRSQZQNJGMCS-SANMLTNESA-N	441.535	3.306	30	40	IGEB	
C=CCN1C(=O)[C@](NS(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1	19939445	BVOXNPHADMEHAO-IBGZPJMESA-N	437.443	3.007	30	40	IGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CCc2nc(-c3ccco3)no2)nc1C	24833935	VTUMCGDDUIKMHR-UHFFFAOYSA-N	443.514	3.399	30	40	IGEB	
COc1ccc(/C=N/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccc(C)cc2)cc1OC	59475395	OAJQSAYOAICSIR-UQERFJBMSA-N	427.482	3.325	30	40	IGEB	
COc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@@H]2c1cc(OC)c(OC)c(OC)c1	85409125	MOQUBGXOOARVHP-GOSISDBHSA-N	434.452	3.438	30	40	IGEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccc(OC)cc3)n2)o1	223695896	GKWBBYHQRNSLLG-UHFFFAOYSA-N	426.454	3.190	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OCC	409076811	CHRCZHZWDQZVCK-LGMDPLHJSA-N	429.494	3.055	30	40	IGEB	
CCOc1cc(C#N)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OCC	8782768	WAGFDLUCLWODDX-UHFFFAOYSA-N	440.456	3.353	30	40	IGEB	
O=C(O)COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1	12348033	MEAFCJLUBBFKGC-HXUWFJFHSA-N	431.448	3.194	30	40	IGEB	
C=CCN(C(=O)COC(=O)C(=O)c1c(C)nn(C)c1C)c1nc(-c2ccccc2)cs1	12979587	XVUOAEQVGVDSRX-UHFFFAOYSA-N	438.509	3.106	30	40	IGEB	
C[C@H]1CN(c2oc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)nc2C#N)C[C@H](C)O1	13776961	VCIOUIBIKXBBGT-KCMKAYGJSA-N	430.511	3.154	30	40	IGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c1	20228798	QFBGDSLFVFEWQZ-HXUWFJFHSA-N	444.915	3.497	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(Cc3cccs3)CC2)n(Cc2ccco2)c1C	22791743	JSLFNJAGUDBIPX-UHFFFAOYSA-N	437.569	3.436	30	40	IGEB	
CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2ccccc2Cl)N1C	31852887	JPGQVJYUUXYLIE-QPEAIDNGSA-N	449.850	3.043	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cccc2C)c1	32505721	ONXHMSKYJJQUAH-DGMLXKACSA-N	428.579	3.456	30	40	IGEB	
COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)c1O	35657268	MPHNNLYRQQHACS-KYOLTIPMSA-N	429.410	3.241	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)cc1	101318074	KQBSJCKRDHFDRV-SBONIWPVSA-N	444.578	3.156	30	40	IGEB	
CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	101402205	JPJMNCROLRPFHI-JOCHJYFZSA-N	436.464	3.157	30	40	IGEB	
C=CCN(c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1)S(C)(=O)=O	408621829	PFBZKJCCNRNHSN-UHFFFAOYSA-N	434.539	3.228	30	40	IGEB	
COc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N	409192272	AKLKVCKZCJSUOD-FRKPEAEDSA-N	442.269	3.431	30	40	IGEB	
COCc1cc(C)n(CC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(=O)c1C#N	409412489	OYDUAMUKKLLOAQ-UHFFFAOYSA-N	425.228	3.029	30	40	IGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1	9042084	JVLTXQIDXNJGDH-OAQYLSRUSA-N	436.487	3.312	30	40	IGEB	
C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1cccc(C(=O)OCC)c1	9288079	OOOACHROHHGYEV-IBGZPJMESA-N	439.443	3.354	30	40	IGEB	
CC(=O)[C@H](Sc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N)C(=O)N(C)C	9420207	RKKXXHFCQOEPPJ-AWEZNQCLSA-N	441.456	3.402	30	40	IGEB	
CCN1CCN(CC(=O)[C@@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)CC1	22035832	VHZYPYZXZFMUEC-MRXNPFEDSA-N	433.375	3.386	30	40	IGEB	
O=C1N[C@H](C(=O)Nc2cccc(C#Cc3ccccn3)c2)CS[C@H]1Cc1ccccc1F	71796233	CWLSFHPZQJZSNI-GOTSBHOMSA-N	445.519	3.402	30	40	IGEB	
COC(=O)C1=C(C)O[C@](C)(/N=C(\C(C)=O)C(=O)OC)[C@H]1c1ccc(Cl)cc1Cl	104808210	VZJQYXAFDYXKFG-PTCCIKDKSA-N	428.268	3.473	30	40	IGEB	
CCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2ccccc2[N+](=O)[O-])cc1	4045970	JCELZPSKEJJCRI-SRZZPIQSSA-N	448.399	3.287	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(OC)ccc(OC)c21	9151069	KCVFMTTYAJKWDB-MRCUWXFGSA-N	432.523	3.051	30	40	IGEB	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)n1ncnc1N2	18198309	LOVNLQFATJFHPC-DGIBIBHMSA-N	437.437	3.392	30	40	IGEB	
Cc1ccccc1-c1nnc(S)n1/N=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1	21188659	JUHARQLZSQYOFE-WSDLNYQXSA-N	439.522	3.332	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@H](C)NC(=O)c1ccccc1F	72191604	PPZIZNINDFLBLV-AWEZNQCLSA-N	440.504	3.220	30	40	IGEB	
COc1ccc(/N=C2/S[C@H](C(=O)O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1	100129447	BWEUGDHJEHSBDW-VEGAHXMMSA-N	430.482	3.319	30	40	IGEB	
C=CC/N=C1\S[C@@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1S(=O)(=O)c1ccccc1	100894531	BVMMXYHHFDPFCA-ZREAOVPFSA-N	443.550	3.199	30	40	IGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1	102741164	LRFYMRUAJBHPPZ-WOOAAIBNSA-N	429.904	3.117	30	40	IGEB	
C=CCN1CCN(C(=O)[C@@H](C)n2nccc2C)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	257325462	WSZYYUPVLLYVEH-HYBUGGRVSA-N	443.551	3.283	30	40	IGEB	
Brc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)o1	408728306	ZLTPKKXRIJSHLA-UDWIEESQSA-N	428.294	3.439	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1C#N	409401608	BMKMQTGNXJPFAB-BSWISCRUSA-N	427.460	3.287	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9379867	UEKFVYMAJFLZER-QUCCMNQESA-N	438.436	3.361	30	40	IGEB	
CCN(C(=O)C[N+]12CC[N+](CC(=O)N(CC)C3CCCCC3)(CC1)CC2)C1CCCCC1	13131678	TXRCCQGOKVSELW-UHFFFAOYSA-N	448.696	3.010	30	40	IGEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCCOC)c3c(CC)cccc23)C1=O	409137637	WNVQXWTYHYCYQZ-UYRXBGFRSA-N	439.537	3.026	30	40	IGEB	
C=CCc1c2c(ccc(=O)c1O)-c1c(cc(OC)c(OC)c1OC)CC[C@H]2NC(C)=O	4962570	WQIBNOKKHMQHBV-QGZVFWFLSA-N	425.481	3.297	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ccccn3)CC2)n(Cc2ccccc2)c1C	8939546	IJNLNWMFBBFXSF-UHFFFAOYSA-N	428.540	3.181	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1	9240096	FPEZWCBRLDVMHM-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccnc3)ccc2O1	13110711	QVBYWDGEQKGMRN-AOMKIAJQSA-N	444.491	3.270	30	40	IGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1	13684880	GSAPDUCSWSJTGI-IBGZPJMESA-N	430.936	3.220	30	40	IGEB	
C=CCN(C(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1)c1nc(-c2ccccc2)cs1	40052104	FHDJWPGNHSPHCI-HXUWFJFHSA-N	431.521	3.449	30	40	IGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl)C1CC1	101311034	SUXWZFIWUIXJJH-ODLVHFPJSA-N	438.880	3.370	30	40	IGEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@H]2[C@@H]2CSC(=S)S2)cc1	4933620	FHQUSZBTJPLBKL-LXFSFDBISA-N	448.609	3.079	30	40	IGEB	
O=S(=O)(Oc1ccccc1/C=N/NC(=S)NCc1ccccc1)c1ccccc1	20522692	GFJBCZRBUIPMKA-XQNSMLJCSA-N	425.535	3.453	30	40	IGEB	
C[C@H](OC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CCCCC1	22114348	WYQJSXVPINQYOD-SFHVURJKSA-N	433.508	3.358	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32506472	AOWDKYVYDJVQCT-UURQHJBYSA-N	449.367	3.236	30	40	IGEB	
Cc1oc(-c2nc(C#N)c(NCCC3=CCCCC3)o2)cc1S(=O)(=O)N1CCOCC1	40267308	CFQSHNJOVMRHDU-UHFFFAOYSA-N	446.529	3.438	30	40	IGEB	
C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)nc(C)n2[C@@H]1CCS(=O)(=O)C1	72301646	MSFDIDKYSUSXRF-HXUWFJFHSA-N	439.512	3.119	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102930306	RJKDVZZQSYQPSO-CEKHLOFYSA-N	438.436	3.204	30	40	IGEB	
C=CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2	2502631	BHTHCBGAGRRECB-INIZCTEOSA-N	434.286	3.478	30	40	IGEB	
C=CCn1c(SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)nc2ccccc21	12046108	HGYVCZJBFDTMFR-KRWDZBQOSA-N	433.599	3.273	30	40	IGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)CNC(=O)c3ccc(F)cc3)c2)c1	22902242	UOPOAWAMEDZKFY-UHFFFAOYSA-N	430.435	3.381	30	40	IGEB	
C=CCc1cc(CNC(=O)c2ccc(N3C[C@H](C)O[C@@H](C)C3)nc2)cc(OC)c1OC	95392972	SUEPNBCQUIRGKB-IRXDYDNUSA-N	425.529	3.371	30	40	IGEB	
C#CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O	408875341	JQLVJWGGAOGKNC-KAMYIIQDSA-N	443.228	3.267	30	40	IGEB	
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	2345469	HMSSLZJPFHAQMQ-FSJBWODESA-N	434.506	3.338	30	40	IGEB	
C=CCNC(=O)NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	8882832	JKHKJWCGPXUYDU-JLHYYAGUSA-N	448.454	3.247	30	40	IGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1	12558006	BTFAVALSCNXQPY-OXQOHEQNSA-N	438.619	3.181	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(=O)O)cc2)cc1OC	18198023	RDOFONSKUBGQBN-KSFYIVLOSA-N	446.463	3.409	30	40	IGEB	
COc1ccc([C@H]2C(C)=Nc3ccccc3N/C2=N\C(=O)CN2CCN(C)CC2)cc1OC	23352608	KLVXFOUOZQMEMI-XMMPIXPASA-N	449.555	3.178	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)c1	32507409	FMPYNKJFIODCRP-YMYHBSLRSA-N	432.542	3.287	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@H](c3nnc[nH]3)C2)n(Cc2ccc(F)cc2)c1C	72313887	JXMTXYJXPGJEGB-SFHVURJKSA-N	435.507	3.100	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)o1	102750680	NGFHZZRKXRULLF-HVESIFNPSA-N	426.498	3.370	30	40	IGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC	409408590	YPQXIFIOACTGQX-MGBSGCIJSA-N	433.302	3.388	30	40	IGEB	
N#Cc1cc(F)cc(C2(C(=O)NCCCNC(=O)C3(c4cc(F)cc(C#N)c4)CC3)CC2)c1	561288134	YTOVBADUKWFQQV-UHFFFAOYSA-N	448.473	3.094	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	702717	FGNDSBAYHWYTQB-YWZLYKJASA-N	427.453	3.363	30	40	IGEB	
N#CCCN(C(=O)COC(=O)CSc1ccc2c(c1)OCCO2)c1ccc(F)cc1	12937970	VSBPUFZGTWCQAS-UHFFFAOYSA-N	430.457	3.179	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)O[C@H](C)C3)[C@H]1c1ccncc1	19861502	DYXWJCDPHQPLEQ-OPAMFIHVSA-N	435.524	3.325	30	40	IGEB	
C=CCOc1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1OC	27527780	KHLVKNJLBSQZNB-WJDWOHSUSA-N	429.270	3.484	30	40	IGEB	
CCN(CC)c1ncc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)s1	33045793	ZXRWGNNKRHTGDW-XLHYMUBZSA-N	437.472	3.392	30	40	IGEB	
Cc1c(C(=O)N[C@H](C)C(C)C)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2	71889515	VHARIXPUBNJSFE-MRXNPFEDSA-N	429.528	3.179	30	40	IGEB	
COc1ccccc1NC(=O)COc1ccc(/C=N\c2ccc(S(N)(=O)=O)cc2)cc1	408815261	PVUGYTNSKQIZKA-OYKKKHCWSA-N	439.493	3.111	30	40	IGEB	
CNS(=O)(=O)c1cccc2c1CCN(C(=O)c1ccccc1Oc1ccccc1C#N)C2	557136986	GWBHBGVVPRABFK-UHFFFAOYSA-N	447.516	3.457	30	40	IGEB	
COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	902834	GQZOTWJXOAINNB-HXUWFJFHSA-N	426.425	3.139	30	40	IGEB	
CNC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O	9846388	PYVSJBYNEVRLJT-NWIBBQCFSA-N	445.516	3.153	30	40	IGEB	
N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1	16779070	BXGFHNFQWBRYOQ-WQVDJDJCSA-N	441.487	3.180	30	40	IGEB	
C=CCN1CCN(C(=O)c2snnc2C)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O	19563501	WQINZAKGJKIRPA-HXUWFJFHSA-N	447.564	3.238	30	40	IGEB	
CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1	21461361	LXMNXHYXVVTRLF-UZLBHIALSA-N	439.537	3.289	30	40	IGEB	
C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)nc3ccc(C)cn3c2=O)cc1OC	96115622	DUZURTDWBQWKGZ-KRWDZBQOSA-N	438.480	3.367	30	40	IGEB	biogenic
C=CCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2cc(S(C)(=O)=O)ccc21	100874485	CZALYAJYEHBQQY-XPLPLYLWSA-N	443.506	3.341	30	40	IGEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317623	HTYNMUCPKWVZFS-QZDOXPCSSA-N	430.551	3.277	30	40	IGEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)[C@]2(O)[C@H](OC)O1	225452635	QBTPSJBCRQLPLW-SHJMULCMSA-N	438.904	3.119	30	40	IGEB	biogenic,in-vitro
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1	4766465	IMORRHUVPGWUQI-YHBQJITHSA-N	427.497	3.260	30	40	IGEB	
COc1ccc(CCN2C(=O)C[C@@H](C(=O)O)S/C2=N\c2ccc(F)cc2)cc1OC	8854655	NCHFQAALTZRHFH-NKWDDMGQSA-N	432.473	3.492	30	40	IGEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccn1	13729820	XYKHHJSYOUKHHX-IBGZPJMESA-N	429.904	3.274	30	40	IGEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)N[C@@H](Cc2ccccc2)C1=O	14201449	UQQNKNNCHYXFGK-KSSFIOAISA-N	436.537	3.379	30	40	IGEB	
NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1=O	100005982	ZHLFKISHGSDQHU-KGENOOAVSA-N	437.268	3.160	30	40	IGEB	
N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1	222640243	YGQWSCVMGSJRKQ-UHFFFAOYSA-N	425.510	3.044	30	40	IGEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC	408553152	YARSZOAMIVVLKO-SFQUDFHCSA-N	448.928	3.409	30	40	IGEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(N3CCCC3)n2)cc1	8872741	WPNNLNVEILICRN-FYJGNVAPSA-N	449.431	3.478	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc1	9008090	JGCQOUZRZXVLQY-ZHHPLPSFSA-N	444.535	3.472	30	40	IGEB	
O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	9662935	UDPUKMWGNCQMCM-LFYBBSHMSA-N	426.538	3.204	30	40	IGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)cc1	13730223	YXMVZWYXRKIPQM-OAQYLSRUSA-N	447.491	3.094	30	40	IGEB	
COCCN1CCCC[C@@H](C2CCN(C/C(O)=N/c3nnc(C(C)C)s3)CC2)C1=O	19744097	GGHQZJSATIOSDU-KRWDZBQOSA-N	437.610	3.237	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)cc1	32507175	SVSDCAUJDDLJLA-SFEJASTKSA-N	428.579	3.456	30	40	IGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc(C)cc1	408589685	FKWRVQJZKPEWET-YBFXNURJSA-N	436.464	3.288	30	40	IGEB	
C=CC/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1	3241486	RUHWNZWCJGOJSC-UGNPLGLKSA-N	443.550	3.199	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	8738245	GVIHYASZDZELRP-HXUWFJFHSA-N	441.480	3.327	30	40	IGEB	biogenic
COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1	104175857	OWBISYYDKDZOHG-NHFXJNLRSA-N	437.452	3.005	30	40	IGEB	
COc1cc(/C=N/NC(N)=S)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1	107975520	RRTHXTTVUNBOEZ-ZVHZXABRSA-N	426.542	3.067	30	40	IGEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC(=O)O	408914458	XXCOIFFNYCCUAC-GXHLCREISA-N	439.222	3.060	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(F)cc1	409338357	IIQWQSRHZCYCCO-UHFFFAOYSA-N	425.489	3.264	30	40	IGEB	
N#Cc1nc2c(S(=O)(=O)c3ccccc3)c(N)n(Nc3cccc(Cl)c3)c2nc1C#N	1907178	YJQWBHHTIJBNRB-UHFFFAOYSA-N	449.883	3.118	30	40	IGEB	
CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1	2889848	HFEFXIANRULXOU-UHFFFAOYSA-N	434.474	3.148	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1	4787051	BBITWUKVYYEZGN-QHLBDZCJSA-N	442.468	3.159	30	40	IGEB	
CCCCCn1nc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c2ccccc2c1=O	14240086	UDFOUKMRSKTWRS-UHFFFAOYSA-N	443.551	3.416	30	40	IGEB	
COc1ccc(Nc2nc(NCCN3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1	20646485	LSOZHOHMDLIOEO-UHFFFAOYSA-N	437.544	3.301	30	40	IGEB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	25668223	WBBSVSQAQPGRQD-IBGZPJMESA-N	438.471	3.176	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)nnc1C1CC1	48325251	AFVFSCXDEIDFMC-UHFFFAOYSA-N	428.486	3.069	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309713	IBBIXDSASPZANK-MIWLBJGJSA-N	439.002	3.168	30	40	IGEB	
N=C(N/N=C/c1ccccc1O)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	102104298	FMQJGTYUYIEKGC-SBUZPKSBSA-N	447.314	3.078	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1	102878451	VAZIDMYUWUJWBY-IXBTYZTBSA-N	436.508	3.144	30	40	IGEB	
CCCCCCCCCCCCCCCCCC(=O)O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO	104154343	GGRGVFSQPNDUCP-CBJLPSGESA-N	446.625	3.434	30	40	IGEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1	220391437	RONLUZDRPNINHJ-HNNXBMFYSA-N	433.486	3.261	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	408726341	BGDNKHRFQCCTOU-NDOOJQSLSA-N	448.391	3.436	30	40	IGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1Br	408868470	OMFKCPSOXTVIRB-RAXLEYEMSA-N	443.228	3.267	30	40	IGEB	
O=C(C[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)NC1=O)Nc1ccc(Cl)cc1	9561673	JHCLBFDRFDKDOC-VYXQJKENSA-N	431.861	3.199	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2	11765668	ZCSKLOJOZFVEDK-UHFFFAOYSA-N	447.564	3.450	30	40	IGEB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nc(C)c(C)c(C)c1C#N)n2CC	12507004	JXJMLDSVGBKWGP-UHFFFAOYSA-N	426.546	3.191	30	40	IGEB	
CN(CC(=O)Oc1ccc(Br)cc1Cl)S(=O)(=O)c1ccc(C#N)cc1	24441980	WBNCAUJPRMQONQ-UHFFFAOYSA-N	443.706	3.200	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O	222555223	UQEUZIVLJVPQSX-UHFFFAOYSA-N	429.542	3.096	30	40	IGEB	
Cc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccc(I)cc2)C1=O	408537913	YAIUYDFMHHVBBL-CQSZACIVSA-N	447.232	3.201	30	40	IGEB	
N#Cc1ccnc(O[C@@H]2CCCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1	575612210	JHRWQOCPAQRYJR-QGZVFWFLSA-N	425.432	3.345	30	40	IGEB	
N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)sc2c1CCC2	9042000	ZAGBBMUNPCTAQO-UHFFFAOYSA-N	433.518	3.461	30	40	IGEB	
C#CCNC(=O)c1ccccc1NS(=O)(=O)c1cc(Br)ccc1OCC	9224140	ARTSBOCSQPXVFS-UHFFFAOYSA-N	437.315	3.012	30	40	IGEB	
COCCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(C#N)cc3)nnc12	10266342	AMPYLADBXBKGSF-UHFFFAOYSA-N	435.509	3.123	30	40	IGEB	
C=CCn1c(=S)[nH]c2cc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)ccc2c1=O	10968302	NCAIMUIEEUKJRB-CYBMUJFWSA-N	443.550	3.140	30	40	IGEB	
N#Cc1c(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCC3)c2)sc2c1CCC2	12792031	LSOIYKWNJBZTJC-UHFFFAOYSA-N	444.582	3.334	30	40	IGEB	
CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)CC1	20649314	ICJCYMABEODEGR-JMIUGGIZSA-N	442.899	3.276	30	40	IGEB	
Cc1cc(NC(=O)CSCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)no1	32721616	VSMUWFNDSRGZIY-ZDLGFXPLSA-N	443.525	3.079	30	40	IGEB	
COc1cc([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	100231138	RSJWSARTQZSJNS-KVDUUCFMSA-N	433.420	3.250	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301850	AXOZANKPYIDMKI-YMYHBSLRSA-N	448.997	3.488	30	40	IGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1	101316837	UFXQPBCUOJFEMX-PXHRADQGSA-N	438.880	3.370	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(CC)cc2)cc1	102896055	AOIAZCLOKPMARI-MOBKVPTQSA-N	439.508	3.078	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C(=O)NC1=S	408903273	WUJLMOXDJOMODK-KPKJPENVSA-N	439.331	3.058	30	40	IGEB	
Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1	3358985	LZPSBIFXTYZLAQ-UHFFFAOYSA-N	425.510	3.027	30	40	IGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)ccc1O	9086180	WITJIGOLJYTFQQ-FQEVSTJZSA-N	427.453	3.024	30	40	IGEB	
CNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1	18129360	SZLQKCPICGLHIF-MAVBTGMRSA-N	427.526	3.014	30	40	IGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CCNC(=O)c2ccc(F)cc2F)c1	36776464	KXTQNCXNXPELIA-UHFFFAOYSA-N	443.450	3.192	30	40	IGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC(CC(=O)OC)CC3)c(=O)oc2c1	72325492	CWKHQXRUDFOPNJ-UHFFFAOYSA-N	427.497	3.401	30	40	IGEB	biogenic
C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	103000857	AAPFVZOGMOQGDV-POHGFMBCSA-N	443.547	3.234	30	40	IGEB	
C=CCc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC	224308299	QLKIWDAHRMMBFO-UHFFFAOYSA-N	444.553	3.017	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccccc1	1795873	RFVVHUDHIDAHAY-FQEVSTJZSA-N	426.900	3.251	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@]12C(=O)Nc1ccccc12	10339259	QJXYDSJJQOBMOD-DAOPMYJZSA-N	436.489	3.102	30	40	IGEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)[C@H](C)N(c3ccc(F)cc3)C2=O)c(OC)c1	12900913	XGZCDEYMWGWZOJ-KXBFYZLASA-N	428.460	3.160	30	40	IGEB	
CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1OCc1ccc(Br)cc1	15081734	NFACVJOZYPKWNB-SSDVNMTOSA-N	445.321	3.487	30	40	IGEB	
C#CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O	15709064	ABQRCHDMUQMNJB-BQHGREGESA-N	443.613	3.272	30	40	IGEB	biogenic,in-vitro
CN1/C(=C\C(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)C(C)(C)c2ccccc21	18102145	JFISOOZXWBAEQV-CSMVZQPBSA-N	432.520	3.459	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)cc1	32505483	JPXFURVRZMWVHI-LPDJZZSPSA-N	428.579	3.456	30	40	IGEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccccc1	100973442	CDNMBYXOLVPFLA-UMWYYCSLSA-N	432.523	3.385	30	40	IGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccnc2)s1	102666787	FWQNXORLGXICFD-BWPHWIOQSA-N	434.477	3.191	30	40	IGEB	
COc1ccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9487268	QIWFPZMUFVXVJK-ZSBAHVMLSA-N	436.599	3.263	30	40	IGEB	
COc1ccc(/C=C2\Oc3c(CN(C)C)c(O)c(CN(C)C)c(C)c3C2=O)cc1OC	11865249	BOQRIHHIZLIZBI-JAIQZWGSSA-N	426.513	3.457	30	40	IGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H]1COc2ccc(Cl)cc2C1	35338800	FIPVCIPHSDQXKW-CQSZACIVSA-N	433.917	3.000	30	40	IGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312426	VVSZHIHODIDMSU-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N\NC(N)=S)CC[C@@]43C)[C@@H]1CC/C2=N/NC(N)=S	118918581	MEXIFKWHLHNKJI-GIKFPEGQSA-N	434.679	3.408	30	40	IGEB	
C=CCN(c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1)S(=O)(=O)c1ccccc1	224376394	SJQIRMPXSGOAKD-UHFFFAOYSA-N	442.537	3.093	30	40	IGEB	
COc1ccc(NC(=O)COc2ccc(/C=N\c3ccc(S(N)(=O)=O)cc3)cc2)cc1	408796459	AHJZXNYGORHWJG-OYKKKHCWSA-N	439.493	3.111	30	40	IGEB	
O=[N+]([O-])c1ccc(S(=O)(=O)ON(c2ccccc2)S(=O)(=O)c2ccccc2)cc1	3014207	CNJRTBVXWUCTFR-UHFFFAOYSA-N	434.451	3.111	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3OCC)nnc12	3365290	ZOHOTMOMYVLKGT-UHFFFAOYSA-N	435.509	3.360	30	40	IGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc(F)cc1	9259784	CNSXEOHDEYJYSU-VCHYOVAHSA-N	440.427	3.119	30	40	IGEB	
CC[C@@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S1	21862183	JBARAROFEAKYDK-BXKDBHETSA-N	431.299	3.006	30	40	IGEB	
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	225092918	HKVMAUQTHNHWQS-UHFFFAOYSA-N	434.470	3.226	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)s1	225882044	PWCWBAHHLZVKIX-CYBMUJFWSA-N	430.552	3.139	30	40	IGEB	
COc1ccc(/C=C/C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCC1	3363582	CVRUTINEMXOQLZ-PKNBQFBNSA-N	425.510	3.393	30	40	IGEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1Cc1cccnc1	13689875	MTLLHEAVTNPDCL-OAQYLSRUSA-N	432.480	3.219	30	40	IGEB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCS/C1=N\c1ccccc1	13930253	NNKUIBOETULJOR-LPNGOHTBSA-N	443.594	3.416	30	40	IGEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21	13943728	QRJQEKGBQPVRHA-LJQANCHMSA-N	433.245	3.284	30	40	IGEB	
C=CCNC(=O)[C@H](C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccccc1	16869460	IDUONAQZGCJAQC-HNNXBMFYSA-N	437.521	3.014	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1OC	17180011	KLYJHPDVAWMKQE-OAQYLSRUSA-N	441.480	3.246	30	40	IGEB	
C=C(C)CN1CCN(C(=O)CN2C[C@@H](c3csnn3)[C@H](c3ccc(Cl)cc3)C2)CC1	19016187	LSJCUFMTSBONAU-VQTJNVASSA-N	446.020	3.095	30	40	IGEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1	20358158	BDKJXNBJPYOBOV-HSZRJFAPSA-N	446.503	3.235	30	40	IGEB	
C=CCOc1ccc(C(=O)N2CCC3(CC2)CNC(=O)c2cc(C)ccc2O3)cc1OC	72393322	UUAFXWNUNYNNDV-UHFFFAOYSA-N	436.508	3.366	30	40	IGEB	
C=CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1	222756347	LRNUNBDRQHJGSL-UHFFFAOYSA-N	430.511	3.464	30	40	IGEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(C)c1	224660785	MMUFMVOGYBSQJH-UHFFFAOYSA-N	435.498	3.189	30	40	IGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OC(C)=O	409341193	DKIFNMZRWKMRPG-UHFFFAOYSA-N	446.257	3.071	30	40	IGEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)s1	12574036	DYNIFAFTRQYVPM-WOJGMQOQSA-N	444.922	3.167	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)nc2ccccc21	12627588	XEVDPCZCYPIYRJ-UHFFFAOYSA-N	430.555	3.170	30	40	IGEB	
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1	13074919	GGIIVXBCSPPLQZ-UHFFFAOYSA-N	434.565	3.090	30	40	IGEB	
COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC	13136859	JXPOPAOMPJLOQR-FQEVSTJZSA-N	441.553	3.289	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1F	13735504	PGONONZMEPKDRP-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2	90530615	LFSZLDJSHWDDDA-JOCHJYFZSA-N	445.475	3.323	30	40	IGEB	
CCCCCCCCCCCCCCCCCC(=O)O[C@@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO	104154339	GGRGVFSQPNDUCP-JSRBNTPPSA-N	446.625	3.434	30	40	IGEB	
CC(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	118926731	PHEOVVDXTQVHAZ-KTPHVKMGSA-N	444.568	3.155	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1	9424596	QAHCOMMYBZHOMS-OAQYLSRUSA-N	439.464	3.081	30	40	IGEB	
CCOc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1	13577388	YNXYHQGBCJUMKP-KRWDZBQOSA-N	433.493	3.107	30	40	IGEB	
C[C@H]1CCc2c(sc3nc(CN4CCOCC4)n(Cc4ccc(C#N)cc4)c(=O)c23)C1	25394940	QMOAKWDHMYJXID-INIZCTEOSA-N	434.565	3.335	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309716	YHLYZPJSPLEYIQ-AQIPWNMJSA-N	439.002	3.168	30	40	IGEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCO	8869884	NVMICVGCHBPDJQ-AREMUKBSSA-N	444.487	3.024	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(OC)c3)N(C)C2=O)cc1	13879944	FVENLJNPGMCBBB-FNWSHLARSA-N	441.509	3.462	30	40	IGEB	
Cc1ccc(/N=C(/N)NC2=N[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)C(O)=N2)cc1	20101150	CAXKVSXYZNGXDS-OAHLLOKOSA-N	432.406	3.273	30	40	IGEB	
Cn1c(/C(C#N)=c2\s/c(=C/c3ccsc3)c(=O)n2-c2ccccc2)nc2ccccc21	33470688	DCMOXJCJMDPVRH-OQUIENTHSA-N	440.553	3.399	30	40	IGEB	
COc1ccc(C(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC	35311931	FLIPROKFXIBATI-UHFFFAOYSA-N	434.452	3.084	30	40	IGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1	71796232	CWLSFHPZQJZSNI-XZOQPEGZSA-N	445.519	3.402	30	40	IGEB	
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@H]6[C@H]34)CC2)c1	100744335	BWCCPKOGNYJWSN-WIRXJKMXSA-N	440.584	3.343	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@@H]1C(=O)NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C1=O	408531882	HKMXOFVHIKNKNA-HTTKSJEASA-N	434.290	3.043	30	40	IGEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)OC(C)C	408604219	UKGYUKWUMOYVSF-JMIUGGIZSA-N	432.389	3.288	30	40	IGEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409328564	XREBIVWZBKBLBF-UHFFFAOYSA-N	438.509	3.493	30	40	IGEB	
CCOC(=O)c1n[nH]cc1CN1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1	585293338	FFDQZTNKMVGGLA-FQEVSTJZSA-N	446.515	3.422	30	40	IGEB	
COC(=O)[C@@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@@H]21	9019521	FROGISDDCMUVBR-GBEXAXCTSA-N	447.447	3.243	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(CC)cc2)cc1	9459042	VBKISNPDVHUWBM-JOCHJYFZSA-N	439.508	3.235	30	40	IGEB	
Cc1ccc(OCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(Br)c1	14141848	DNKDUZGIAQQKHB-UHFFFAOYSA-N	428.330	3.352	30	40	IGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	20150018	GNWISGDTDXOBGH-HXUWFJFHSA-N	439.468	3.133	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccc(O)cc3)ccc2O1	28627993	DAOSJZIPIYEFIR-JSVDNDDVSA-N	435.476	3.473	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309113	XOXLFNMRGRDFLA-FZVFMAQTSA-N	448.541	3.069	30	40	IGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	102723312	BIIXLXMQVYMCHR-MRPLLJTBSA-N	428.451	3.443	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC	408729242	YPQXIFIOACTGQX-UVIBQPPESA-N	433.302	3.388	30	40	IGEB	
C=CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C1=O	409074899	NWTNHCZRXOTHAS-BJMVGYQFSA-N	432.195	3.127	30	40	IGEB	
N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1	409211754	MXTKPGRBSXWBIT-DEDYPNTBSA-N	448.504	3.070	30	40	IGEB	
CCCCCCCCn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	1883611	LILXQSRPKDSWNN-HYARGMPZSA-N	441.492	3.138	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2sc(C)cc2c1=O	8704584	VEOLVVSSVXNKTH-UHFFFAOYSA-N	429.523	3.470	30	40	IGEB	
CCOc1cc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])ccc1O	9442999	TVRMJJZIENNQEQ-DEDYPNTBSA-N	436.490	3.176	30	40	IGEB	
COC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3Cl)NC#N)C2=O)cc1	13574321	AKZIFFFXAHDRRZ-MRXNPFEDSA-N	442.884	3.250	30	40	IGEB	
N#CCCN(C(=O)COC(=O)C[C@H](NC(N)=O)c1ccccc1Cl)c1ccccc1F	21181506	YBSRCFDIEAPYNP-KRWDZBQOSA-N	446.866	3.069	30	40	IGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc3c(c2)OCO3)c1	85412692	IPQJFEYXQULYNQ-LAUBAEHRSA-N	437.448	3.181	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(OC)c1	102747263	LGYMJBLDBLRBHX-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
CCCCCCCCCCCCCCCCCC(=O)N=C(C(=O)NCO)C(=O)NCO	104119642	XDXGRDODSXDHRN-UHFFFAOYSA-N	441.613	3.348	30	40	IGEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC)s1	225736619	ACBDQCXRPIWUAJ-UHFFFAOYSA-N	428.586	3.403	30	40	IGEB	
C=CCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC4CCCC4)sc(=S)n3c2c1	2956556	XXWVVSDZIDWYEW-UHFFFAOYSA-N	428.539	3.160	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)C(=O)NC1=S	17150200	VJOCDRAEWHBVHP-WOJGMQOQSA-N	437.521	3.002	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015282	RPLAWYADWFXFBM-XMMPIXPASA-N	426.520	3.473	30	40	IGEB	
CCOc1ccccc1CCC(=O)[C@H](C#N)c1nnc(N2CCOCC2)n1-c1ccccc1	40156528	WUVUNIMPNKSTMF-NRFANRHFSA-N	445.523	3.312	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	101928188	KLVMPUVAAIWNCB-YDJIHCHBSA-N	440.452	3.450	30	40	IGEB	
C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21	103012526	CKBGXXAFTSIZQL-GKUGODBBSA-N	435.911	3.256	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)cc1	409299814	SCHPCZDAWJIGCV-LBPRGKRZSA-N	444.285	3.456	30	40	IGEB	
C#CCOc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409347164	MLSHBXURUDZIKB-UHFFFAOYSA-N	432.661	3.412	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC	409347723	QZIDOIZNLDXMGU-WJDWOHSUSA-N	430.532	3.315	30	40	IGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1	8836738	OJPOKESGMMNQLV-HXUWFJFHSA-N	438.915	3.436	30	40	IGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1OC	9019346	RUIQJGLOGQLODR-OAQYLSRUSA-N	441.480	3.327	30	40	IGEB	
COC(=O)CSc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1=C(CC(C)(C)CC1=O)N2	9189973	GHDZRVBXKNNIGF-KRWDZBQOSA-N	434.468	3.480	30	40	IGEB	
COc1cccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9448248	MONGMCCYJHQDFN-RXUIDFICSA-N	444.578	3.320	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)NC)C(=O)N2CCc2ccccc2)cc1	9846491	FRMXYSUPTRBOFH-VWOFGYOZSA-N	439.537	3.174	30	40	IGEB	
Cc1cc(=O)[nH]c(N/N=C/c2c(SCc3ccccc3)nc3c(C)cccn3c2=O)n1	15634716	BOEQIURNKNCKLP-FSJBWODESA-N	432.509	3.133	30	40	IGEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(OCC)cc2)c2cc(Br)ccc21	17083406	KSXZZGLTKJXQLC-NRFANRHFSA-N	428.282	3.288	30	40	IGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)NCC(C)(c1ccccc1)c1ccccc1	40115024	QIABBPCSAUXELN-UHFFFAOYSA-N	425.492	3.280	30	40	IGEB	
C#CCOc1ccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1OC	72393241	IHGGAKNBBOYGGY-LJQANCHMSA-N	430.508	3.232	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	102625703	ZRGIXEWYGWIAHE-FZVFMAQTSA-N	448.997	3.222	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)cc1	102886959	MZYCRTPHYHXYAD-MRJHHRETSA-N	425.481	3.495	30	40	IGEB	
C=CCN(c1ccc(C(=O)NCCCN2CCCc3ccccc32)cc1)S(C)(=O)=O	218394805	JTVFLQQVNZYDMK-UHFFFAOYSA-N	427.570	3.211	30	40	IGEB	
Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)n1	408582725	PORDDNBSGLZEIZ-UHFFFAOYSA-N	427.477	3.456	30	40	IGEB	
Cc1ccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1	2255368	WJTPIPODWCWOOO-JAGRMCENSA-N	428.496	3.266	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1OC	9241178	YXWSFNSXJULJRD-MOBKVPTQSA-N	438.524	3.386	30	40	IGEB	
C/C=C(\C)[C@@H]1C=C[C@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C(O)[C@H](C[C@](C)(O)C(=O)O)NC1=O	13369167	ZLIYAXUPOBJNFP-IAJUCZBISA-N	445.556	3.159	30	40	IGEB	biogenic,in-vitro
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1	13482974	NLMFYFODNRNTMW-OYYNGEPBSA-N	447.915	3.143	30	40	IGEB	
COc1cc([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	100231141	RSJWSARTQZSJNS-NGGCMPQNSA-N	433.420	3.250	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300539	WJBPHUWCJZLMQO-JFOZHCFESA-N	438.933	3.323	30	40	IGEB	
OC(Cc1cc(CC(O)(C(F)(F)F)C(F)(F)F)ncn1)(C(F)(F)F)C(F)(F)F	104141868	MBYWWYGONXOXIS-UHFFFAOYSA-N	440.184	3.273	30	40	IGEB	
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	224790762	CESGUJQSGHWBPU-UHFFFAOYSA-N	434.470	3.226	30	40	IGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1	3075197	UZEMJDOPTLPQCR-PXLXIMEGSA-N	444.534	3.384	30	40	IGEB	
C#CCOc1ccccc1CN1CCC(O)(Cn2nc(-c3cccs3)ccc2=O)CC1	12186619	USELTPCIKGFJQQ-UHFFFAOYSA-N	435.549	3.011	30	40	IGEB	
N#Cc1c(SCC(=O)Nc2ccccc2C(F)(F)F)sc2c(O)nc(=O)[nH]c12	13568741	KKHKROVRLXWLML-UHFFFAOYSA-N	426.401	3.311	30	40	IGEB	
N#Cc1ccc(COC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)cc1	23062928	AHRNMVQXTKEBDO-UHFFFAOYSA-N	435.299	3.118	30	40	IGEB	
Cc1cc2ncn(C[C@H](NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)C3CC3)c2cc1C	79045724	JSFRFBDEFWKOOR-QFIPXVFZSA-N	431.540	3.358	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1F	102736098	WGSADLURFBGHAB-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
Cc1ccc(NC(=O)CN2C[C@@H](C)S/C2=N/c2cccc(S(=O)(=O)N(C)C)c2)cc1	108940522	IKZILZUMKWGGRM-YFUCQSNDSA-N	446.598	3.309	30	40	IGEB	
N#Cc1ccccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)o1	409188930	KSYIFHDKRVVJQH-WOJGMQOQSA-N	443.440	3.348	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)O	409295438	QUZBKELERSBQLE-GFCCVEGCSA-N	444.285	3.456	30	40	IGEB	
C=CCOC(=O)[C@H]1[C@@H](c2ccc(C(C)(C)C)cc2)[C@@H](C(=O)OCC=C)C(=O)C[C@]1(C)O	6415542	OHHSVTBWRAMRJR-HULNYRCFSA-N	428.525	3.482	30	40	IGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1	9041272	FZNJLXJDJVPXDX-YDJIHCHBSA-N	444.915	3.341	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCSc4ccccc43)nnc12	12427607	CYDUXTLTYVJKKA-UHFFFAOYSA-N	449.561	3.461	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(C)o1	13482726	WBRDQFGYAFJPKV-NVMYHKGLSA-N	445.512	3.169	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1	35402088	SHYUYFLURHUERK-CFSSXQINSA-N	427.497	3.261	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCC	101316013	YOUFKGUSCCVDFA-CFSSXQINSA-N	427.497	3.261	30	40	IGEB	
C[C@]12CC[C@@H]3c4ccc(OS(C)(=O)=O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OS(C)(=O)=O	104325100	UCSAVZDSDBVTDJ-DEPCRRQNSA-N	428.572	3.226	30	40	IGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OC	409359919	OEQQKEWBWOVSJA-UHFFFAOYSA-N	438.665	3.417	30	40	IGEB	
COC1(OC)[C@@H](/C=C\c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC	8445510	UHQVHKNFNDMQKB-IWYOOINJSA-N	443.521	3.044	30	40	IGEB	
CCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1OC	8694779	LEATVKGSTUNPLA-LFVJCYFKSA-N	449.515	3.305	30	40	IGEB	
COc1ccccc1N1/C(=N/C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	9448833	CJZXTCPYFKOKRP-LLKIIMBPSA-N	444.578	3.320	30	40	IGEB	
C=CCN1C[C@@H](C(=O)N2CCCC[C@@H]2c2cc3nc(CC)cc(C(F)(F)F)n3n2)CC1=O	12230201	PZVMPQPYPPHZHR-WMLDXEAASA-N	449.477	3.399	30	40	IGEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@H](C)S3)cc2)cc1Cl	12491368	LVXHMYBWLMEFSQ-QDBSGRMGSA-N	437.930	3.358	30	40	IGEB	
C/C(=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)c1ccccc1	14920607	VDSSQTUCLKMHAC-CVKSISIWSA-N	434.460	3.196	30	40	IGEB	
Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c(=O)c(C#N)c1C	19355043	OMDOERIJPKBEHM-UHFFFAOYSA-N	433.434	3.380	30	40	IGEB	
N#Cc1cccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2)C3)c1	33028769	RKULEHHPTPZNQW-UHFFFAOYSA-N	431.521	3.343	30	40	IGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(=O)c2cc(Cl)ccc2o1	35343968	REDJGPFLLPXPFT-UHFFFAOYSA-N	445.884	3.169	30	40	IGEB	
COc1ccc(CN2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318415	QIWFPZMUFVXVJK-QSDHIIRHSA-N	436.599	3.263	30	40	IGEB	
C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408566810	OVSKRIWSKUQWAP-PJGWKRMOSA-N	447.491	3.152	30	40	IGEB	
Cc1nnc(N/N=C\c2cn(Cc3ccc(Cl)c(Cl)c3)nc2-c2ccccc2)n1N	408974832	HFSIRUIHTKEPHU-VROXFSQNSA-N	441.326	3.965	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3c(C)cccn3c2=O)SC1=S	1474161	ZKEAYZMAGVBERW-SSZFMOIBSA-N	426.567	3.380	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	8974234	DJCIAGRPORCARH-LTDXQCTPSA-N	426.972	3.246	30	40	IGEB	
CC(C)n1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3ccccc3cc21	9291641	DOSJWYJUIADHOG-XTCLZLMSSA-N	426.432	3.177	30	40	IGEB	
COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)c1OC	9561676	AGAXMOPIAIDUDE-CNPYVQQSSA-N	446.916	3.308	30	40	IGEB	
C=CCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O	9581175	NUQZBCWIIGXTAX-UHFFFAOYSA-N	436.537	3.216	30	40	IGEB	
COC(=O)c1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccc(C(=O)OC)c3)c2)cc1	12583529	ZVCJBJQHBVKSPB-UHFFFAOYSA-N	449.484	3.460	30	40	IGEB	
C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC	102960473	RMZCZPHEXLBDJH-NZSCJIQFSA-N	438.509	3.007	30	40	IGEB	
COC(=O)[C@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F	118918362	QJKIDXTXZKTSLZ-HZELBGDWSA-N	444.499	3.454	30	40	IGEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccccc1F	409064577	HNFDDRZLQHOKET-UHFFFAOYSA-N	426.469	3.056	30	40	IGEB	
N#Cc1ccnc(OCC2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1	1775969784	LCCBZZVPJMWCBN-UHFFFAOYSA-N	436.331	3.195	30	40	IGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)c1	791459	ZNMPFLBQWQKPDA-BLVKFPJESA-N	431.872	3.316	30	40	IGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccnc1	1423009	VXHDNWGFOLWMBG-JVPBZIDWSA-N	438.505	3.077	30	40	IGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1OC	9070449	FQHBZFWWBAUPKG-MRJHHRETSA-N	442.512	3.450	30	40	IGEB	
C[C@@H]1CCC/C(=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1	9357162	VOAZSGCBRGLDEG-ZORNCKGLSA-N	428.924	3.113	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccncc1	20392052	DQJLRRZEGMXMMY-FQEVSTJZSA-N	441.915	3.036	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(C)cc2)cc1	32503280	CVPOHYMHPPLYRI-LPDJZZSPSA-N	428.579	3.143	30	40	IGEB	
O=C(ON1C(=O)CCC1=O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	100004269	RDBHMYCVGMHUQA-UHFFFAOYSA-N	448.475	3.255	30	40	IGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)ccc1OCC(C)C	102175648	MOJWQPDBELFZCY-HOGKFDNTSA-N	437.540	3.408	30	40	IGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)c1	102519578	NTRPKEYPKMGWGV-MOBKVPTQSA-N	438.524	3.386	30	40	IGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(=O)O)[C@@H]2c2ccc(Br)cc2)cc1	102622820	AYMSUMUQCZJURE-GROYHEBESA-N	430.254	3.264	30	40	IGEB	
COc1ccc(Cn2c(N)c(-c3nc4ccccc4n3C)c3nc(C#N)c(C#N)nc32)cc1	937433	VQAFUXYZINLELT-UHFFFAOYSA-N	434.463	3.367	30	40	IGEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	9488376	HTYNMUCPKWVZFS-ZPTLURPKSA-N	430.551	3.277	30	40	IGEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21	11990400	AREZSPPNCAWWSW-HNENSFHCSA-N	435.436	3.427	30	40	IGEB	
Cc1c2c(cc3c1O/C(=C\c1cccc(F)c1)C3=O)CN([C@@H]1CCS(=O)(=O)C1)CO2	54333105	SUDRWRUIQQBSFD-DZHAGNFRSA-N	429.469	3.089	30	40	IGEB	
CC(=O)c1ccc(N2CCN(S(=O)(=O)Cc3ccc(Cl)cc3C#N)CC2)c(F)c1	95465338	HMSLWJOLKQQHMZ-UHFFFAOYSA-N	435.908	3.205	30	40	IGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl)C1CC1	101060630	KROTXHSGEACMDF-INGRWJPNSA-N	449.779	3.114	30	40	IGEB	
COc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc1	102470726	FNTVWXLCIIRCTM-SLMZUGIISA-N	441.491	3.235	30	40	IGEB	
C=CCN(c1ccc(C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1)S(C)(=O)=O	218394134	BCYSGZHHWHJKOK-UHFFFAOYSA-N	440.525	3.269	30	40	IGEB	
COc1ccc(C2C3=C(CC[C@@H](CN(C)C)C3=O)OC3=C2C(=O)[C@H](CN(C)C)CC3)cc1	1588172	SJVGJIZBTJFHHM-ROUUACIJSA-N	438.568	3.399	30	40	IGEB	
O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	9488262	KHORGSUJGCWIGA-NCUQJHPUSA-N	438.590	3.436	30	40	IGEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1	9632852	PFVIGNVGXWZJGU-UHFFFAOYSA-N	439.427	3.150	30	40	IGEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1cccc(NC(=O)c2ccco2)c1	25128393	QXUGHTKJNSYEKD-UHFFFAOYSA-N	442.479	3.312	30	40	IGEB	
C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)nc(C)n2[C@H]1CCS(=O)(=O)C1	72301647	MSFDIDKYSUSXRF-FQEVSTJZSA-N	439.512	3.119	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	101303956	XSALPOSTKRJCBU-SCQYRGFBSA-N	434.970	3.180	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1	102506663	ZDMYJGUKOWRGLN-JBCNATCCSA-N	441.480	3.258	30	40	IGEB	
CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	102563096	RFJSBMCTTBNEQH-LFVOPCPISA-N	429.538	3.476	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	102704588	VRQVENFYQRODFU-ZOSYWJFYSA-N	446.569	3.446	30	40	IGEB	
COc1cc([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	222321199	RSJWSARTQZSJNS-UGGRIRCHSA-N	433.420	3.250	30	40	IGEB	
CCOc1cc(OCC)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409409958	XZHXWECZIWDVJR-GNTOHDJUSA-N	433.302	3.388	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O	409410190	KWWXYYIAABKEHN-CQSZACIVSA-N	435.933	3.049	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3F)nnc12	3590561	ATVGVPHJIJRCSG-UHFFFAOYSA-N	427.436	3.239	30	40	IGEB	
N#CCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2ccccc21	9631502	PCQGTVCLQAJOIM-UHFFFAOYSA-N	425.539	3.330	30	40	IGEB	
CSc1nc(C2CC2)cc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)c1C#N	12797231	CDGKHURBVMZOQN-SFHVURJKSA-N	428.583	3.417	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1	13556612	FLJYEPFQIVKZHB-FPTDNZKUSA-N	448.479	3.425	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CCCN(C)C)cc1	13730692	VSSFVAILQZDEDQ-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
COc1ccc(/C=N\N=C2/NC(=O)/C(=C/c3ccc(OC)c(OC)c3)S2)cc1OC	33676716	BJZJDHDNEJVWBQ-FMTWBRGNSA-N	427.482	3.315	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1	9236544	JWTOCYVSBFDTRW-JBCNATCCSA-N	440.927	3.484	30	40	IGEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)[C@@H](C)N(c3ccc(F)cc3)C2=O)c(OC)c1	12900901	XGZCDEYMWGWZOJ-BEFAXECRSA-N	428.460	3.160	30	40	IGEB	
CN(C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@H]1CCCc2ccccc21	13020232	NSUGNFFURLWFCK-QHCPKHFHSA-N	437.565	3.495	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC	17161924	UYXSUIOSHKWABR-NRFANRHFSA-N	441.480	3.246	30	40	IGEB	biogenic
C=C(Br)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1	58017217	LXJXMKPCLCKBOY-LLVKDONJSA-N	435.771	3.399	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)cc1OC	102745865	OSULEZAJHQRKGT-MOBKVPTQSA-N	449.507	3.168	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccco1	102897286	PJKMHGXIMPSOLL-JBCNATCCSA-N	440.496	3.204	30	40	IGEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCOC)c3c(CC)cccc23)C1=O	409124831	CWRAMCSTRCKBGC-PDGQHHTCSA-N	427.526	3.189	30	40	IGEB	
C=CCn1c(Cc2csc(NC(=O)CCc3ccc4c(c3)OCO4)n2)n[nH]c1=S	12791182	RXMUZOOKORPIKV-UHFFFAOYSA-N	429.527	3.474	30	40	IGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1	14943806	VDAQUSVMOXSOLC-MFEFFIJZSA-N	435.476	3.194	30	40	IGEB	
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc2c(c1)OCO2	19904657	UWQXFUDIOHFJCB-GOSISDBHSA-N	429.812	3.122	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309161	CWUJDFFLZLBUHN-SFEJASTKSA-N	444.578	3.238	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	103972181	PICFDAVXCDOIRO-NHFXJNLRSA-N	441.480	3.171	30	40	IGEB	
COC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c1	657154	NVZYJYZWQRIHJY-YKUCYRFJSA-N	437.451	3.223	30	40	IGEB	
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccncc1	2654258	WUJHRZUMJVWDMP-UHFFFAOYSA-N	434.525	3.382	30	40	IGEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCCOC	8915654	HLKYVFQLPSTIJZ-SANMLTNESA-N	444.487	3.370	30	40	IGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	10217115	QJOUHHFZBKYLRN-UHFFFAOYSA-N	446.463	3.470	30	40	IGEB	
COc1ccc(CCNC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)cc1OC	12659986	UJHAAYVZZJWJTB-PZLANSGSSA-N	429.557	3.361	30	40	IGEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c(OC)c1	13732870	SMSMYZNLZCPXRY-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2cccs2)C(C#N)(C#N)[C@@H]1c1cccs1	101028730	LHHMOIVDJSXHHH-CWRNSKLLSA-N	428.491	3.498	30	40	IGEB	
CCc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102518963	PSRAYGWNWYPRBO-MRJHHRETSA-N	440.565	3.455	30	40	IGEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4c(F)c(F)c(N(C)C)c(F)c4F)cnc3c2c1	2274803	RTIPZSLJAKEASG-IOXBOXJCSA-N	433.365	3.391	30	40	IGEB	
Cn1cc(S(=O)(=O)Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)cc1C(N)=O	13007390	RNZGLROWDDZXCZ-QGZVFWFLSA-N	428.901	3.234	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32634975	VGRSQCSAMLDRFT-DBOZTHHTSA-N	449.367	3.380	30	40	IGEB	
CC(=O)c1ccc(N2CCN([C@H](C(=O)O)c3c[nH]c4ccc(OCC#N)cc34)CC2)cc1	40268726	FBDOSNCWISYLNX-QHCPKHFHSA-N	432.480	3.221	30	40	IGEB	
CCC(C)(C)NC(=O)c1nnn(-c2cccc3c2CCN(c2ccc(C#N)cn2)C3)c1C	69974413	NVSVKVYCRNXGFN-UHFFFAOYSA-N	429.528	3.324	30	40	IGEB	
CCCCCCCCCCCCCCCCCC(=O)O[C@@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	104154332	GGRGVFSQPNDUCP-KOVSNXQUSA-N	446.625	3.434	30	40	IGEB	
COc1ccc(-c2nc(SCC(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)[nH]c(=O)c2C#N)cc1	105711786	XUUMQOVWJHJGNB-OAOQPFQOSA-N	438.553	3.350	30	40	IGEB	
C=CCOc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409364130	VJCBWHSWKOROFJ-UHFFFAOYSA-N	430.258	3.320	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2O)nnc1-c1ccccc1O	409412265	CXZCYUDDBVYYRZ-UHFFFAOYSA-N	427.442	3.181	30	40	IGEB	
CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	3118033	HPAPGPWIQGQRSA-HXUWFJFHSA-N	439.537	3.435	30	40	IGEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)Cc3ccc4c(c3)OCCO4)CCCCC2)cn1	12144141	ZAQVLSYIWWQHEQ-UHFFFAOYSA-N	433.508	3.225	30	40	IGEB	
Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C#N)cc1	18201363	BPPSNDSROWMQFQ-UHFFFAOYSA-N	440.916	3.001	30	40	IGEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102880294	LBSLSBWCSDPCHZ-AYWGPLOBSA-N	449.551	3.349	30	40	IGEB	
CCc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4CCCOC)c2ccccc2C3=O)cc1	3646401	UHYXGQJBKVPGAM-IBGZPJMESA-N	443.503	3.301	30	40	IGEB	
N#Cc1ccccc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1	8880747	VEQFWHOJYUAFEX-UHFFFAOYSA-N	425.872	3.246	30	40	IGEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2cc3ccccc3nc2Cl)cc1	13016163	AWLPFENMMAXILM-UHFFFAOYSA-N	429.885	3.437	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	13554427	RBRCKTDDZIHRQD-JGNZBCPXSA-N	428.579	3.307	30	40	IGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)c(C)n1	13718473	ALDUTPPZIVAJDJ-HXUWFJFHSA-N	435.459	3.098	30	40	IGEB	
CCNC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1	17721525	UPCCYAMXKFGBAO-GOTYSUTNSA-N	429.473	3.212	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1cccnc1	20309110	FCKQSFAVEIBXMH-NRFANRHFSA-N	431.492	3.470	30	40	IGEB	
CC1CCN(c2nc(SCC(=O)NC[C@H]3CCCO3)c(C#N)c3c2CCCC3)CC1	20572950	DHAWUSCKZRMBJS-QGZVFWFLSA-N	428.602	3.456	30	40	IGEB	
OC[C@H](O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100095472	XYEQEZYFDSQCMY-YFKPBYRVSA-N	438.180	3.485	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301872	PEVNBJAIGGSQJW-YMYHBSLRSA-N	448.997	3.488	30	40	IGEB	
N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCC[C@H](Cn2cnc3ccccc32)C1	614235965	RYWPZPWHFKOIDZ-IBGZPJMESA-N	439.523	3.444	30	40	IGEB	
O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	8974243	KGDUJKOFTSFIDP-XZHYIPMRSA-N	436.942	3.020	30	40	IGEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccnc2)s1	9243247	YDDDHSOVIGYXAF-ADLMAVQZSA-N	434.477	3.348	30	40	IGEB	
N/C(=N\OC(=O)COc1ccc(Cl)cc1Br)c1cccc([N+](=O)[O-])c1	12285465	QVTPNNMLEZKKKV-UHFFFAOYSA-N	428.626	3.253	30	40	IGEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OCC)cc2)c2cc(Br)ccc21	17083407	KSXZZGLTKJXQLC-OAQYLSRUSA-N	428.282	3.288	30	40	IGEB	
COC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	17101278	CDWMOKVIGZULOL-YKUCYRFJSA-N	437.451	3.223	30	40	IGEB	
C=CCNC(=O)c1ccc(NC(=O)N2CCC(C(=O)Nc3ccccc3OC)CC2)cc1	59358381	DHVQVQBHHYZKJA-UHFFFAOYSA-N	436.512	3.494	30	40	IGEB	
COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c2ccccc12	59514393	SLGKHZNJPLAZPJ-KOEQRZSOSA-N	447.543	3.306	30	40	IGEB	
CCOc1ccc(Br)cc1S(=O)(=O)/N=C(\O)c1ccc2c(c1)OCO2	60495977	NIJCELVQXGQADE-UHFFFAOYSA-N	428.260	3.270	30	40	IGEB	
C=CCn1c(=N)c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3cc(C)ccc3nc21	100942142	VIMHKOKDLVDTKF-UHFFFAOYSA-N	434.521	3.073	30	40	IGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cccc2ccccc12	9138535	JZUYJRWNODTZBS-PXLXIMEGSA-N	440.481	3.215	30	40	IGEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12	9361040	AJWWHVLCRDGNIW-MZJWZYIUSA-N	446.511	3.299	30	40	IGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1	13692980	RVWMMRHZOQBANY-FQEVSTJZSA-N	437.475	3.041	30	40	IGEB	
COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3c(O)ccc4ccccc34)C2=O)cc1	100501161	KMEIVOPVFJBMTG-HMHIXTCJSA-N	448.504	3.478	30	40	IGEB	
CCCCCCCCCCCCCCCCCC(=O)O[C@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	104154336	GGRGVFSQPNDUCP-LUGTWXOSSA-N	446.625	3.434	30	40	IGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	169332248	IRIIAMSTIUZHDH-OHHHVLHZSA-N	433.420	3.250	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224482330	SWGCDVCTHGJHMK-UHFFFAOYSA-N	447.988	3.105	30	40	IGEB	
COc1ccccc1N=C1NC(=O)/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2OC)S1	408720613	AFLFNFUTXSOFOW-NVNXTCNLSA-N	430.398	3.412	30	40	IGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cn(-c2ccc([N+](=O)[O-])cn2)c2ccccc12	409352299	YBVOLQOXAXDGCJ-UHFFFAOYSA-N	426.392	3.231	30	40	IGEB	
COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	6239339	VSCGSRKWCCKZPT-JXFKEZNVSA-N	427.428	3.297	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)cc1	9374370	OTCSUPWDNDNPSN-HOGKFDNTSA-N	438.524	3.473	30	40	IGEB	
O=C(C[C@@H]1S/C(=N\N=C/c2ccccc2)NC1=O)Nc1ccccc1Br	17085347	NUIKYOQFUJIGQS-PFHZTYADSA-N	431.315	3.399	30	40	IGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1	40134738	OZVSGDAXJSDFQY-ZWILDRQSSA-N	428.470	3.060	30	40	IGEB	
C[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	59485656	GVRNGYWCMOCWFQ-BMTOINPGSA-N	432.561	3.272	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-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	100231262	SBRDHGUGPWVQIN-WSVIJYBASA-N	433.420	3.250	30	40	IGEB	
CCOc1c(I)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1OC	408930302	VBYGSZHAZPJSQB-AKIMYXQNSA-N	432.283	3.230	30	40	IGEB	
C#CCOc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409404030	JSZJLUQNSMCCFX-BIPCEHGGSA-N	443.297	3.001	30	40	IGEB	
Cc1ccc(C(=O)C/C=N/OCC(=O)Nc2ccc(I)cn2)cc1	8855449	IIJSFSFKCTWCME-AWQFTUOYSA-N	437.237	3.209	30	40	IGEB	
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cccc(F)c2)OCO3)C1	8964478	WOVDDYSZXORFOD-BQYQJAHWSA-N	442.463	3.135	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)cc1OC	9043893	VHACWMXCDBRRNE-MRJHHRETSA-N	442.512	3.450	30	40	IGEB	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O	9259427	ZPPYKFUVAJHJTN-KPKJPENVSA-N	444.690	3.324	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	9510603	YWWNLTPTZDTSEL-SKOAFDGASA-N	440.999	3.241	30	40	IGEB	
CCOC(=O)c1nnn(/N=C\c2ccc(F)cc2)c1OCC(=O)c1ccc(Cl)cc1	33338114	WATVEJXVHSGFAW-KSEXSDGBSA-N	430.823	3.391	30	40	IGEB	
CCOC(=O)/C(=N/Nc1cc(C(F)(F)F)ccc1Cl)N(CCOC)CCOC	33364377	ZNKXHLIJGFWYLM-HAHDFKILSA-N	425.835	3.242	30	40	IGEB	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](C)NC(=O)c1ccccc1C	33626914	OLHZAZLBWMDQEZ-INIZCTEOSA-N	427.574	3.414	30	40	IGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC(OC)OC)cc1	66088854	BASHJLPCXWCBSJ-OAQYLSRUSA-N	441.480	3.291	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)cc1	101318077	KQBSJCKRDHFDRV-LPDJZZSPSA-N	444.578	3.156	30	40	IGEB	
COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@]13C	119216765	ZMXBEHBNPUZDNE-GXZNVJFASA-N	448.556	3.423	30	40	IGEB	
CC(=O)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409288943	CYTJRJIBOSRQDM-UHFFFAOYSA-N	445.229	3.183	30	40	IGEB	
CCSc1nnc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)s1	2758091	NCYZWDOOJWAOAF-UHFFFAOYSA-N	430.540	3.415	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)cc2C1=O	12813053	FQSLWESYBCECDP-UHFFFAOYSA-N	446.290	3.486	30	40	IGEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(=O)OC)cc1)C(C(=O)OCC)=C(C)N2	13114405	AZDKDAYYLKIPII-MRXNPFEDSA-N	441.509	3.229	30	40	IGEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1	102787650	KQMKDBYSXUGXAB-KJGVGTAKSA-N	428.470	3.060	30	40	IGEB	
CCO[C@@]1(C)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O1	118916434	NJHZLTMLCXGLPG-XSJWMLFPSA-N	430.541	3.330	30	40	IGEB	
CCOC(=O)c1nnn(/N=C/c2cccc(F)c2)c1OCC(=O)c1ccc(Cl)cc1	1418391	FQEKSQHAJZJAAN-FOKLQQMPSA-N	430.823	3.391	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	9008080	SVLXVQBOQRBTFD-YDJIHCHBSA-N	441.459	3.497	30	40	IGEB	
N#Cc1c(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc2c1CCC2	96791824	ZZIKPYNMNQGNTP-UHFFFAOYSA-N	435.475	3.283	30	40	IGEB	
NC(=O)/C(=N\Nc1cccc(Cl)c1)C1=NC(=O)/C(=N/Nc2cccc(Cl)c2)S1	100420723	UFQYQJCUFYBTHQ-JCXKVVHJSA-N	435.296	3.344	30	40	IGEB	
C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O	409073220	FYQDDJXBGGWSIV-KPKJPENVSA-N	428.260	3.143	30	40	IGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1	8767405	QSFKARLJXMYNRC-QHCPKHFHSA-N	448.519	3.162	30	40	IGEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c1	8951526	PUXOMVSKOUCMKR-FQEVSTJZSA-N	442.537	3.057	30	40	IGEB	
C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	9222625	POQLQQDRFRFYFJ-HSZRJFAPSA-N	436.418	3.483	30	40	IGEB	
C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1C1CCCCC1	9884588	GQXMPMDLOIBJBE-UHFFFAOYSA-N	443.573	3.182	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11851625	LYGPOKZVGMQIDD-GLEDVZQVSA-N	445.566	3.341	30	40	IGEB	
CSc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1[N+](=O)[O-]	15886987	GCXQANLQOHNFTA-UHFFFAOYSA-N	434.499	3.040	30	40	IGEB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(/N=C(\O)c2cccc([N+](=O)[O-])c2)s1	20486275	ACNMDXXBEJJSEJ-LLVKDONJSA-N	445.482	3.223	30	40	IGEB	
CS(=O)(=O)O[C@H]1[C@H]2CC[C@H](C2=C(c2ccccc2)c2ccccc2)[C@@H]1OS(C)(=O)=O	104116928	LTYSHBFWMYGLKV-UDKICSLYSA-N	448.562	3.218	30	40	IGEB	
C=CCNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1	409081045	JJGUPFOPDDFWIL-UHFFFAOYSA-N	437.359	3.251	30	40	IGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1cccc(F)c1	657909	DJQOIXAVSZVAOP-OEAKJJBVSA-N	428.441	3.366	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1cccnc1	9478457	VFGCXXXWXORQCR-UHFFFAOYSA-N	434.525	3.149	30	40	IGEB	
C/C(=N\OCC(=O)O[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1)c1ccc2c(c1)OCO2	9487380	NOEMXORVCOIJNZ-IVWKQIGUSA-N	443.481	3.375	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	9487728	OWBYZUAUCLBKAD-HEBPFEOISA-N	438.933	3.323	30	40	IGEB	
CCCCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	18251497	BXIUCASRCJXMBS-SGWCAAJKSA-N	426.480	3.156	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32634583	KLYKMQVDGZPXOT-SYWZAZHRSA-N	445.404	3.487	30	40	IGEB	
N#Cc1ccc(NC(=O)Cn2c(CN3CCCC3)nc3sc4c(c3c2=O)CCCC4)cc1	32747333	OUQVZKUJNCYTPO-UHFFFAOYSA-N	447.564	3.443	30	40	IGEB	
CCCOc1ccc(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCCC	100937242	QVHQAISYCVUBTD-VGHMCYQWSA-N	440.587	3.276	30	40	IGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102886264	DRRUVVIFLWMNEU-NHFXJNLRSA-N	432.436	3.303	30	40	IGEB	
C#CCOc1ccc2ccccc2c1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	108954060	KDPKZCMFUDOOLC-UYRXBGFRSA-N	430.416	3.324	30	40	IGEB	
NC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1	408760445	YTGUYTOOSOUEDY-DHDCSXOGSA-N	432.299	3.205	30	40	IGEB	
COc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O	409160192	SXNDYDIKXCRNHL-MIIQOVFOSA-N	437.521	3.401	30	40	IGEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ncc(Cl)cc3Cl)CC2)CC1	1889122723	PICITQJOLGNNJC-UHFFFAOYSA-N	425.404	3.403	30	40	IGEB	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1OC	2417336	LXWWIOMXNQNSFF-LGJNPRDNSA-N	440.463	3.380	30	40	IGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)c1	13730773	HYPVNBMJFTXPLQ-QFIPXVFZSA-N	449.507	3.325	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	16736478	YYLPWMUFBYLOJC-IBGZPJMESA-N	444.415	3.357	30	40	IGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1	20170993	PGAAKIUQRZMPJT-QFIPXVFZSA-N	436.508	3.400	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1OC	20228156	AYERMWKIBKOYLU-HXUWFJFHSA-N	428.485	3.135	30	40	IGEB	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCCN(Cc3ccc(C#N)cc3)C2)C1	40149641	CGGVPONFUGTVFS-SFTDATJTSA-N	426.561	3.286	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C	101310765	FLPUMEQEFLDUNF-NSUIDEHESA-N	444.578	3.156	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC	102719089	ABTUFDMLDHAOKK-NHFXJNLRSA-N	441.480	3.089	30	40	IGEB	
O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1	409149313	BHVXIJWMSTXJOR-CPPWRTKFSA-N	435.392	3.084	30	40	IGEB	
COC(=O)[C@H](C)Oc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1	409293086	GYYFNQBRHFIYHY-LBPRGKRZSA-N	444.285	3.290	30	40	IGEB	
COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)ccc1OCC#N	409338928	CFQNBAAJJBWYBT-GDNBJRDFSA-N	431.520	3.205	30	40	IGEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12	8818470	QAUPJBSWLPFUDZ-ZGUVFNMESA-N	431.456	3.485	30	40	IGEB	
N#Cc1ccccc1Sc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1	9349170	DAENOOUBCCSKEZ-UHFFFAOYSA-N	437.546	3.329	30	40	IGEB	
Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=N/Nc1nnc(C)c(=O)[nH]1	9882684	XGCFQGDHOYLGGA-CGOBSMCZSA-N	426.695	3.433	30	40	IGEB	
C[C@@H](NCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccccc1	13039295	LMEQZCKVRDTONK-QGZVFWFLSA-N	428.558	3.227	30	40	IGEB	
C=CCNc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)C[C@@H](c1ccccc1)C2	20801867	JTBMSPKRYCWFBT-IBGZPJMESA-N	441.539	3.104	30	40	IGEB	
Cc1ccc(/N=C2\SCCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)cc1Cl	22310219	PPQLYIBULBBMAH-ZZEZOPTASA-N	429.995	3.273	30	40	IGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C	32508531	BOTQSSAUYJPBTM-OESRFMOGSA-N	437.631	3.489	30	40	IGEB	
Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)c1	57492343	ISSYKFVMQANAQQ-UHFFFAOYSA-N	430.489	3.341	30	40	IGEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl	224623971	GNXHHPXYJBXBMN-UHFFFAOYSA-N	443.308	3.436	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nnc12	3256993	ULWSXCUQLUUZNE-HNNXBMFYSA-N	431.521	3.300	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccnc3Cl)nnc12	3437258	QBIFNOOBSBLONU-UHFFFAOYSA-N	426.889	3.009	30	40	IGEB	
C=C[C@H](C)N1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O	8663761	XKKWSSXPYORBFX-CCRNYGKSSA-N	425.510	3.111	30	40	IGEB	
Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1	9126964	UGRJILJTHMVLQS-UHFFFAOYSA-N	430.555	3.085	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	9187872	IYRULFWFHQHKQZ-GAYUIZRLSA-N	444.962	3.385	30	40	IGEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccc(C(=O)O)cc2)NC1=O)Nc1cccc2ccccc12	9493110	JOYKOAJOWSDGJN-NZYROCMPSA-N	446.488	3.488	30	40	IGEB	
N#CCCN(C(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1)c1ccc(F)cc1	9666327	OJLCCYBTNYJQRH-SFHVURJKSA-N	446.866	3.069	30	40	IGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1	22068800	UZVPWFHMJWHVBH-BUXKBTBVSA-N	433.306	3.439	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)cc1	32508298	ZEAJAWFYGPVCGB-SFEJASTKSA-N	428.579	3.456	30	40	IGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1	32868994	YGCLXBZIKOTMQM-UHFFFAOYSA-N	429.498	3.037	30	40	IGEB	
CN(Cc1ccc(C#N)cc1)C(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O	72311856	FVUSJVJJCJIUIT-UHFFFAOYSA-N	427.507	3.398	30	40	IGEB	
N#Cc1ccc(Oc2cccc(C(=O)N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1	89780728	KCFNUDYTRSCOML-VXKWHMMOSA-N	433.420	3.083	30	40	IGEB	
COc1cc([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	222321343	RSJWSARTQZSJNS-BJJOXKLXSA-N	433.420	3.250	30	40	IGEB	
CC(=O)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408743074	UMQOOUOFPZAZHU-CTJICSLTSA-N	444.310	3.418	30	40	IGEB	
Cc1ccsc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCCN1CCOCC1	8835130	INLAAVIPCOMCMG-LJQANCHMSA-N	444.528	3.496	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccc(F)cc1	12438280	FANYPLFQUVIVOA-DVCONVQISA-N	449.529	3.172	30	40	IGEB	
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NCCC(C)C)Cc2cccs2)c(O)c1	12490967	LLHNTMGCPULCEF-CMDGGOBGSA-N	444.553	3.392	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(CC)cc1	13507081	LYOSSMVPWVYALQ-QHCPKHFHSA-N	437.540	3.387	30	40	IGEB	
CCOc1ccc(/N=C2\S[C@@H](C(=O)O)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1	18099823	FXSPZFMYWATPQX-UGNPLGLKSA-N	428.466	3.420	30	40	IGEB	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1	19923929	RLJTTZOMNZIKHP-WIYYLYMNSA-N	442.468	3.281	30	40	IGEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)N[C@H](C)c1ccc(F)c(F)c1	24993383	PLTUMTVFHATACS-FATZIPQQSA-N	425.435	3.307	30	40	IGEB	
Cc1ccccc1-n1cnnc1SCC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1	72307141	PDQUIBPNCSLNFZ-NRFANRHFSA-N	432.553	3.077	30	40	IGEB	
Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccc(S(=O)(=O)/N=C3/CCCN3C)cc1)C2	102787660	RYDWMAMJKQFFPE-OBOGJDLMSA-N	429.567	3.463	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102799625	KCDIHAAEUWWOHN-JXQDGVRSSA-N	438.436	3.204	30	40	IGEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)s1	225343349	SLGNPYPBZZMZQC-UHFFFAOYSA-N	442.588	3.010	30	40	IGEB	
C[C@]12C[C@@H]3O[C@@]34[C@@H]([C@H]1CC[C@@]2(O)CCCC(=O)O)[C@](C)(C(=O)O)CC1=CC(=O)CC[C@@]14C	1570007889	FBBSIFUWNZFOIK-PDZDNRIZSA-N	446.540	3.336	30	40	IGEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(O)c(OCC)c2)cc1	808051	JNYQFMBHVKHBQT-FQEVSTJZSA-N	425.437	3.457	30	40	IGEB	
C=CCOC(=O)COc1cc2c(C(=O)OCCOC)c(C)oc2cc1Br	2318847	GDRQLJWAPLKUMP-UHFFFAOYSA-N	427.247	3.415	30	40	IGEB	biogenic
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1OCC	8838338	GYQRRJBGRWRQBH-MRJHHRETSA-N	442.512	3.450	30	40	IGEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1	9290118	SPAFALFASHFLBP-GFCCVEGCSA-N	430.559	3.343	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)Nc1sccc1C#N	9470933	CEXRWZSGNYIBSX-UHFFFAOYSA-N	448.570	3.244	30	40	IGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)c1	10552946	UDEVKROUIGFUKC-UHFFFAOYSA-N	437.546	3.463	30	40	IGEB	
Cc1cc(C)c(C(=O)NC2(C#Cc3cncc(C(=O)N4CCCC4)c3)CCCCC2)c(=O)[nH]1	19566663	PGWMYAYEYXMBSS-UHFFFAOYSA-N	446.551	3.107	30	40	IGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O	36613157	KBKUTXNDFUPYCE-HXUWFJFHSA-N	428.460	3.070	30	40	IGEB	
O=C(CC(=O)CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F	73390921	FXKRUMSLBBAAEF-UHFFFAOYSA-N	432.157	3.006	30	40	IGEB	
N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1Cl	408590156	GIUZCPUILLJRNA-FRKPEAEDSA-N	446.246	3.421	30	40	IGEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Br)cc(Br)c1O	408724892	MTJFLYCJTYRGIO-AIRXUICTSA-N	440.091	3.058	30	40	IGEB	
C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC	409017035	DLSGEFXBMFEKKO-CPNJWEJPSA-N	435.480	3.490	30	40	IGEB	
COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)ccc1O	6239344	XKLSBSJNVDYNNZ-CRWWQRIJSA-N	437.448	3.244	30	40	IGEB	
COc1ccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9447406	HFHKJXTVHMBVMB-RXUIDFICSA-N	444.578	3.320	30	40	IGEB	
O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	9488264	KHORGSUJGCWIGA-NPWLIUPYSA-N	438.590	3.436	30	40	IGEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	9488379	HTYNMUCPKWVZFS-DBWZVEGISA-N	430.551	3.277	30	40	IGEB	
COc1ccc(NC(=S)N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1OC	9633325	LBPBMYVQIQLSFT-UHFFFAOYSA-N	435.303	3.109	30	40	IGEB	
C=CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(F)cc2)cc1	12379085	UPGCDXJJHFSKMR-SQGPQFPESA-N	438.377	3.494	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccs1	20219343	FFYMKLIKDJYANL-IBGZPJMESA-N	428.510	3.049	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(Br)c1	20219586	VFHQYXLFUXAKER-GOSISDBHSA-N	444.329	3.374	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	32505798	RKKBSVSMJOQFIR-CULMNYCNSA-N	446.978	3.149	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314249	FEDYFLLBGGSUMK-SJYAKKJOSA-N	432.542	3.056	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC	101316015	YOUFKGUSCCVDFA-YHBQJITHSA-N	427.497	3.261	30	40	IGEB	
C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C=C2c3cccc4c3[C@@H](C=N4)C[C@H]21	1570003134	AYKVVZPJQAWKPW-DNVFCKCGSA-N	449.599	3.269	30	40	IGEB	
COc1cc(C#N)ccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	9437935	IZJGVNLTGOTNHM-MRXNPFEDSA-N	443.525	3.147	30	40	IGEB	
O=S(=O)(N[C@H]1CCCC[C@@H]1Sc1nncn1/N=C/c1ccco1)c1ccccc1	9494414	GNGGUYSRZRUWKK-PMOZRXSBSA-N	431.543	3.135	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nc2ccccc2c1=O	9958911	CGZCELGFYUSTSX-UHFFFAOYSA-N	434.521	3.206	30	40	IGEB	
CCOC(=O)[C@H](Nc1ccc(C)cc1)[C@]1(O)OC(c2ccc(Br)cc2)=CC1=O	16682185	LEOQLRLOUHIZHD-PZJWPPBQSA-N	446.297	3.430	30	40	IGEB	
CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1	21461359	LXMNXHYXVVTRLF-JXFKEZNVSA-N	439.537	3.289	30	40	IGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4ccc(F)cc4)CC3)C(=O)O[C@@H]1C2	61992843	FIUCPZNGVDJLBY-IRXCLELFSA-N	428.548	3.475	30	40	IGEB	biogenic
C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCCN12	100206597	JNHADTJUPUDAGI-CQAGSAPUSA-N	427.504	3.088	30	40	IGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCOC)ccc1O	102725708	CYQUQQOLGJXHFD-MRJHHRETSA-N	441.480	3.176	30	40	IGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102735190	RZOJPHISEJLLDP-FIMCBBJJSA-N	449.551	3.059	30	40	IGEB	
N#Cc1ccc(Cc2cnc(NC(=O)NCc3ccc(N4CCOCC4)nc3)s2)cc1	515101334	SUXXWYVVKBREOZ-UHFFFAOYSA-N	434.525	3.159	30	40	IGEB	
Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)c1	2414392	YHMAFOBSSPFWOB-OAQYLSRUSA-N	435.553	3.037	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9043334	ZXGQVKDXLHJYLL-MOBKVPTQSA-N	438.499	3.278	30	40	IGEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)c1	9067144	MODGYHMYOIXCNQ-JOCHJYFZSA-N	448.523	3.181	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccccc2)cc1	12727938	GTUAYOVIYZYOEN-UHFFFAOYSA-N	437.496	3.252	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	20029656	HHULAEIXIAWCMI-LJQANCHMSA-N	440.408	3.047	30	40	IGEB	
COCCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)cc1	24984973	YLLPMIVFADDZGZ-UHFFFAOYSA-N	440.546	3.325	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1	32501588	ICPXRAJTXHNOFG-WHFQQUSYSA-N	446.569	3.016	30	40	IGEB	
C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)c2cccnc2)CC1	257298965	ROCHWZSSVGDKRF-UHFFFAOYSA-N	441.535	3.306	30	40	IGEB	
CCOC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1	409282721	QESORTYZCLWGDK-UHFFFAOYSA-N	444.285	3.292	30	40	IGEB	
C=CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(F)cc2)cc1	8915368	UPGCDXJJHFSKMR-QKLQHJQFSA-N	438.377	3.494	30	40	IGEB	
Cc1ccc(C)c(Cn2c(N/N=C/c3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1	12559318	BSEOCCWJVPWPQN-BHGWPJFGSA-N	436.903	3.188	30	40	IGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C	16740989	RQWLZMKERICUPH-ORQRPPJRSA-N	445.404	3.467	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1cccs1	20310191	LQNZGFSFKSGTPK-LJQANCHMSA-N	430.526	3.382	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)o1	100452230	DVEHVEQATYNJMM-JBCNATCCSA-N	434.496	3.065	30	40	IGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102803757	CMOCTXSJNCHBTO-MRJHHRETSA-N	447.491	3.412	30	40	IGEB	
CS(=O)(=O)O[C@H]1[C@@H]2CC[C@H](C2=C(c2ccccc2)c2ccccc2)[C@H]1OS(C)(=O)=O	104116917	LTYSHBFWMYGLKV-YHBROIRLSA-N	448.562	3.218	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(OC)cc2)S(C)(=O)=O)s1	222972911	YAGNCDLQNWTOFL-AWEZNQCLSA-N	442.588	3.008	30	40	IGEB	
COc1cccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1	10382190	UURZXUBHWVJTJH-UHFFFAOYSA-N	426.527	3.214	30	40	IGEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCc1ccccc1CN1CCCC1=O	25497480	WGBNXKCUHCIASZ-GOSISDBHSA-N	429.480	3.144	30	40	IGEB	
C=CCN(CCOC(=O)c1ccc([N+](=O)[O-])cc1)CCOC(=O)c1ccc([N+](=O)[O-])cc1	31667139	CDKBJNSQMZQAME-UHFFFAOYSA-N	443.412	3.005	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	32505879	OTWOTAUTCKRLCO-XZECFAHCSA-N	446.978	3.005	30	40	IGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(F)c1	102929936	WSMSJXQTGNTNHM-QOJBNDRUSA-N	436.487	3.074	30	40	IGEB	
C#CCOc1c(I)cc(/C=C2\SC(=S)NC2=O)cc1OCC	408528076	CIACJECGMBKSFW-WQLSENKSSA-N	445.303	3.191	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1OC	408729058	XHCWVLBDXUFCDQ-CEVDWGBKSA-N	445.313	3.388	30	40	IGEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	6906498	LCHYSSNEHNYSJN-OQLLNIDSSA-N	428.828	3.285	30	40	IGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Cl)cc1)n2Cc1ccc(Cl)cc1	9187737	ZMKAHRFTPLXRFU-AUEPDCJTSA-N	443.294	3.224	30	40	IGEB	
COc1ccccc1NC(=O)CN1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1	9435908	OZJMSYIUELHZJE-UHFFFAOYSA-N	447.583	3.410	30	40	IGEB	
C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCCOC)cc1	9661875	HHTCIXJVYPLULD-UHFFFAOYSA-N	446.507	3.203	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11859586	RHNOZQFJMQYBFV-SLNYWTKHSA-N	431.539	3.032	30	40	IGEB	
COc1cc2c(cc1OC)[C@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	13407206	GHCDBMNVTYBYAL-WMPKNSHKSA-N	440.462	3.087	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)cc1	101312859	WAVZKEZDBGVSBD-ANUZPMASSA-N	444.578	3.156	30	40	IGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)ccc1OCC(C)C	102175562	ZNVFCFAXYHSCLZ-HOGKFDNTSA-N	437.540	3.408	30	40	IGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O	102526320	CPFJGERPRCJRBQ-WOOAAIBNSA-N	445.855	3.341	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1	102579747	MHWAPMNQZFOBEY-SXWSKBOKSA-N	429.479	3.488	30	40	IGEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1	222635333	KMNMZTYPJFPCOR-UHFFFAOYSA-N	435.505	3.097	30	40	IGEB	
COCc1cc(C)nc(NN=Cc2ccc(OC)c(I)c2)c1C#N	408731187	YICOBKFDGFHZDC-UHFFFAOYSA-N	436.253	3.467	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OC	1529454310	XNNZRMFBZRLCLG-UFGVWKBYSA-N	445.313	3.243	30	40	IGEB	
O=S(=O)(N/N=C/c1cc(Br)ccc1O)c1ccc(Br)cc1	695308	VBMDDUSRHWSESQ-LZYBPNLTSA-N	434.109	3.230	30	40	IGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1	8920181	ZVIDQFIGXYMPNR-NHFXJNLRSA-N	435.436	3.324	30	40	IGEB	
CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	8974665	MGTNOYDBZMEPFS-OEPKORKXSA-N	436.477	3.233	30	40	IGEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2cccs2)C(C#N)(C#N)[C@H]1c1cccs1	19897398	LHHMOIVDJSXHHH-KBMXLJTQSA-N	428.491	3.498	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1OC	20229666	KBLQOFOYVTWNHD-HXUWFJFHSA-N	444.915	3.497	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)cc2)cc1	102798299	XNMQMBMGZPIJFE-SELCWUDQSA-N	437.477	3.490	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)NCCCn2ccnc2)cc1)S(=O)(=O)c1ccccc1	224474237	JJMLYBNSQYKYLS-UHFFFAOYSA-N	438.553	3.080	30	40	IGEB	
C=CCOc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1	225849740	HMOUGCRAMGHGAC-UHFFFAOYSA-N	430.511	3.464	30	40	IGEB	
CCOC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O	408998915	SPAZVALYZPUCIT-UYRXBGFRSA-N	436.464	3.063	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1OC	816251	COWAPAUNJGZORY-CYFNAFFESA-N	427.497	3.260	30	40	IGEB	
O=C(/C=N/OCC(=O)NCc1ccc(Cl)cc1Cl)Nc1cccc([N+](=O)[O-])c1	3432111	BSICSZQXCQVALG-ZVBGSRNCSA-N	425.228	3.159	30	40	IGEB	
CCN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	15930056	KCABGURKQYBMHO-SFHVURJKSA-N	427.482	3.086	30	40	IGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)c1	20191942	GSEJEPRCUQOVNZ-JOCHJYFZSA-N	438.524	3.461	30	40	IGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C#N)C1	34851961	KEYWHCDPJOZEPI-OAHLLOKOSA-N	439.541	3.413	30	40	IGEB	
CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)c3ccc(O)cc3)C=C(C)C(=O)C[C@]21C	35271687	SSFXFPCIUUFGJD-VVBFRCHSSA-N	430.497	3.182	30	40	IGEB	biogenic,in-vitro
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	245228637	AFGULCOIOPSFKY-IJMXOLJRSA-N	431.377	3.097	30	40	IGEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O	409302811	GPXGFLWCUPJUQW-UHFFFAOYSA-N	443.301	3.029	30	40	IGEB	
N#Cc1c(F)cccc1-n1ccc(NC(=O)NCCNC(=O)c2ccc(Cl)cc2)n1	513086625	APJNXRFVKCBPIC-UHFFFAOYSA-N	426.839	3.088	30	40	IGEB	
COc1cc2[nH]c3c(=O)n(/N=C/c4cc(Br)ccc4O)cnc3c2cc1OC	2413471	PYUBFCQYKLJACH-GZIVZEMBSA-N	443.257	3.245	30	40	IGEB	
O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1	3180417	BPGLFOBCTJGGAP-WNAAXNPUSA-N	446.532	3.356	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1	3235625	BQKNYJAJSQBGHY-UHFFFAOYSA-N	449.916	3.038	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@]12C(=O)N(C)c1ccccc12	19640535	XPWAQHHNOSLJEL-AKJBCIBTSA-N	444.487	3.065	30	40	IGEB	
COc1cc([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	100231130	RSJWSARTQZSJNS-DQVGOMMTSA-N	433.420	3.250	30	40	IGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1cccc(Br)c1	104189289	DHEKSKAQXPZOPS-HVESIFNPSA-N	433.302	3.416	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12	9510383	CGSOBBYHHVUUPI-AREMUKBSSA-N	444.487	3.242	30	40	IGEB	
O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1	13042045	LTMCQLUTOKIFHL-UHFFFAOYSA-N	441.962	3.392	30	40	IGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OC	20264220	GLLDUDUWIKMEJX-FQEVSTJZSA-N	428.485	3.217	30	40	IGEB	
N#Cc1nc(-c2ccc(Br)o2)oc1N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	41097657	LJVHULQJBWBCCW-NWDGAFQWSA-N	427.258	3.354	30	40	IGEB	
CCCN1C/C(=C/c2ccc(C(=O)NC)cc2)C(=O)/C(=C/c2ccc(C(=O)NC)cc2)C1	48264112	JHKOEIJYTRMGIC-OQRYGUKSSA-N	431.536	3.168	30	40	IGEB	
N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccc3)cc2)cc1	67896388	ZLMVKHUZBPMAPJ-ILBGXUMGSA-N	441.487	3.272	30	40	IGEB	biogenic,in-vitro
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2cccs2)C(C#N)(C#N)[C@@H]1c1cccs1	101028731	LHHMOIVDJSXHHH-FVQBIDKESA-N	428.491	3.498	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)s1	225250967	KJXZKONGGLAPDS-JTQLQIEISA-N	432.980	3.263	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1	2494148	HFRRAEUKBADABU-UHFFFAOYSA-N	442.472	3.491	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@]12C(=O)Nc1ccccc12	6545776	XQDHFJMJHJBIOX-MQNRADLISA-N	430.460	3.041	30	40	IGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556951	VQBRCTRCUDHTTE-RUZDIDTESA-N	434.492	3.131	30	40	IGEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C	9612558	XQFRDODOAOHERT-ZWGZPCIOSA-N	449.507	3.494	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OCC)c1	13482433	FPNNMCBFQCCFTR-VIZZQPHQSA-N	427.497	3.261	30	40	IGEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC	20262984	CPOUIRGXVPOKDR-LJQANCHMSA-N	430.526	3.295	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c(OC)c1	102740185	YRWLRZYTKYFBAD-HOGKFDNTSA-N	447.491	3.412	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-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	222316371	SBRDHGUGPWVQIN-RPPPTWRESA-N	433.420	3.250	30	40	IGEB	
C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cn1	225923760	VPEYUWUCDASLAQ-UHFFFAOYSA-N	441.912	3.276	30	40	IGEB	
COC(=O)COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1	409135984	VLXNNWFLNBLWHG-YBEGLDIGSA-N	430.869	3.292	30	40	IGEB	
CCOc1cc2c(cc1C=Nn1c(C)nc3ccc(Br)cc3c1=O)OCO2	409279260	GVRJCHNCYPLSTR-UHFFFAOYSA-N	430.258	3.477	30	40	IGEB	
NC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409286189	ZDVYLTINEFEMHV-UHFFFAOYSA-N	449.467	3.099	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc([N+](=O)[O-])c1	409404042	JWENOYXQZXFZEG-KLDKWKSESA-N	447.447	3.323	30	40	IGEB	
COc1cccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)c1OC	2100592	HEYGOPCOYYAHMZ-JMJNUIHMSA-N	446.507	3.050	30	40	IGEB	biogenic
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1	8942716	CBZYWWMWCZTULI-QHCPKHFHSA-N	440.617	3.459	30	40	IGEB	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1	9089468	QXKWCDNWFUXCDG-HXUWFJFHSA-N	434.473	3.117	30	40	IGEB	
Cc1c(C#N)c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)n(C2CCCC2)c1C	12262391	LFZGGTJMXXJGHT-UHFFFAOYSA-N	447.495	3.053	30	40	IGEB	
C=CCc1c(OCC(=O)Nc2ccc(NC(C)=O)cc2)ccc2ncn(CC=C)c(=O)c12	20717245	JPLCDKZCKIVJRK-UHFFFAOYSA-N	432.480	3.287	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32634972	VGRSQCSAMLDRFT-VTNSMKTPSA-N	449.367	3.380	30	40	IGEB	
C=CCOc1cc(Br)c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC	96893033	IYUGIFSPCOPHBL-GDNBJRDFSA-N	429.270	3.484	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100975384	MYVPJDXQLOMBHD-LRWZUSMTSA-N	449.529	3.172	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)s1	224553385	XKLDVHQVAYBPBH-UHFFFAOYSA-N	434.568	3.374	30	40	IGEB	
CCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2	408710352	YVIWPTSVAGPLSV-UHFFFAOYSA-N	439.512	3.370	30	40	IGEB	
CCOC(=O)COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1	409289806	IGLKIOIXTDKDDQ-UHFFFAOYSA-N	444.285	3.292	30	40	IGEB	
COc1ccc(Br)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	4113507	OHXDXYVUFXTCPQ-FYJGNVAPSA-N	446.353	3.289	30	40	IGEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1	8942712	CBZYWWMWCZTULI-HSZRJFAPSA-N	440.617	3.459	30	40	IGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc2c(c1)OCO2	12843487	ZVOXZBSQIIRLGY-JTQLQIEISA-N	430.515	3.139	30	40	IGEB	
C[C@H](OC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)C(=O)NC(=O)NC1CCCC1	15854117	MBWHCBJZJRBASB-IIANPFDCSA-N	441.406	3.057	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)c1	32505579	DQGZEPUSGNVRBZ-QVYPKILJSA-N	436.505	3.117	30	40	IGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1	58633714	KYHGWUYVQKDZRU-HYARGMPZSA-N	441.465	3.495	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccc2c(c1)OCO2	96309644	VEIUKVZTNZQKPE-NRFANRHFSA-N	431.448	3.280	30	40	IGEB	
CC(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302267	PMULJQVOEVFKBT-SBONIWPVSA-N	444.578	3.490	30	40	IGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)ccc2O1	102771502	NHKCOMLHHONYQB-NFGHKGSMSA-N	433.464	3.312	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1	102890905	NOIHRFZSKCIVKX-NYSCORLISA-N	436.508	3.002	30	40	IGEB	
CCO[C@@]1(C)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1	118916432	NJHZLTMLCXGLPG-HXIRGWTHSA-N	430.541	3.330	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1C	260723414	YGAOYEFOTLJWFA-IBGZPJMESA-N	441.553	3.499	30	40	IGEB	
COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)ccc1OCC(=O)O	408748769	HGLCWWSMESPQLG-RQZCQDPDSA-N	443.437	3.267	30	40	IGEB	
Cc1c(N=C2S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)N2C)cccc1C(=O)O	409009089	VRFZRTCOBVRDGN-IMYPBHDKSA-N	427.482	3.357	30	40	IGEB	
COc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)Nc1ccc(C)cc1	409348561	OQZKXZQXDXWUGF-FBHDLOMBSA-N	429.523	3.215	30	40	IGEB	
O=C(Oc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1)c1ccco1	8989773	BQLPZBDQGCEZRC-LFVJCYFKSA-N	447.499	3.330	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1	9046269	QYIMESINAYMPMF-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
N#CCCN(C(=O)CSc1nnc(-c2ccco2)n1N)c1cccc(C(F)(F)F)c1	9507657	NLPFEHACFQMNGS-UHFFFAOYSA-N	436.419	3.310	30	40	IGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)cc1	12803847	AMEJJRWLWQFBLS-UHFFFAOYSA-N	437.546	3.463	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101306561	TYLCTUUIYHZJGF-UGJKGHESSA-N	434.970	3.180	30	40	IGEB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC#N)cc2)C1	226089428	JAPWTNNXKHPGJS-GOSISDBHSA-N	427.526	3.109	30	40	IGEB	
O=C(COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1)Nc1cccc(F)c1	409359534	OULCHCAJQNXDHW-UHFFFAOYSA-N	432.411	3.141	30	40	IGEB	
N#Cc1ccccc1COc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409362882	TUQOMFGLTHRYRD-UHFFFAOYSA-N	441.403	3.343	30	40	IGEB	
CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2ccccc2C#N)nc2ccccc21	3296898	VVRLFFLVUNZXBO-UHFFFAOYSA-N	432.480	3.183	30	40	IGEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	3636383	KGZYLSKXIBEAID-HXUWFJFHSA-N	444.509	3.390	30	40	IGEB	
C=CCNC(=O)[C@@H](C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccccc1	16869461	IDUONAQZGCJAQC-OAHLLOKOSA-N	437.521	3.014	30	40	IGEB	
CCN(CC)CCOc1ccc(CNC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1OC	40151671	KPSFIZYGDSJJDH-SFHVURJKSA-N	425.529	3.371	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101305708	COTYHFAOSADDKW-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O	220569657	HZYAXOCIZSGPFZ-NRFANRHFSA-N	443.569	3.403	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccccc1	408598841	BRESKPMTQKPEAB-UHFFFAOYSA-N	434.525	3.052	30	40	IGEB	
COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC(N)=O	409297682	UWVVTVXMXOQPCS-UHFFFAOYSA-N	434.496	3.199	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(OC)cc1	6155972	VPEGEPUSSKTPJV-RBBKRZOGSA-N	443.521	3.386	30	40	IGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(OC)cc1	8397083	CICDJZHTQSWWOA-JHGXHUTESA-N	427.482	3.374	30	40	IGEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4F)nc3C#N)CC2)cc1OC	8844465	VAXICBXMSZAKPR-UHFFFAOYSA-N	436.443	3.332	30	40	IGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)C1	9234018	LJXSZMOPFYBXIA-LJQANCHMSA-N	435.524	3.284	30	40	IGEB	
C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@H]2CCC)C1=O	9240863	IXRXHULXHKRONE-AVRDEDQJSA-N	428.489	3.177	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	9487001	TYLCTUUIYHZJGF-FWRKBDRZSA-N	434.970	3.180	30	40	IGEB	
C=CCN1C(=O)[C@]2(c3ccccc31)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@H]1CCCN12	14944805	GJGMEQXVOWSZFX-YCFYUYSTSA-N	447.922	3.352	30	40	IGEB	
N#C[C@H](/C(=N/NC(N)=S)C(=O)NC1C2CC3CC(C2)CC1C3)c1ccc(Cl)cc1	17191934	AFYWNGRXUNAXHE-MJVVHEEJSA-N	429.977	3.077	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(OC)c1OC	20219605	RDVFABVUJKOGPQ-HXUWFJFHSA-N	439.512	3.019	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32507574	NKOGVINBCWFULR-OBYDTTQDSA-N	436.477	3.233	30	40	IGEB	
CC[C@@H](C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1	32808761	AQOAUFRXCHYZRC-NRFANRHFSA-N	449.946	3.161	30	40	IGEB	
CCc1nc2sc3c(c2c(=O)n1/N=C/c1cc(OC)cc([N+](=O)[O-])c1O)CCCC3	35415727	NPNGHFWLVJNFIY-UFFVCSGVSA-N	428.470	3.404	30	40	IGEB	
COC(=O)/C(=C/Nc1cc(-c2ccc(OC)cc2)sc1C(N)=O)C(=O)C(F)(F)F	100302382	BALGFECLSVIDMV-DHZHZOJOSA-N	428.388	3.123	30	40	IGEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(N(CC)CC)cc1	249838636	RQBVKAZBECYOFU-MTQWNXOMSA-N	443.540	3.031	30	40	IGEB	
O=S(=O)(N[C@@H]1CCCC[C@H]1Sc1nncn1/N=C/c1ccco1)c1ccccc1	2684708	GNGGUYSRZRUWKK-QIBHQFNGSA-N	431.543	3.135	30	40	IGEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)C1	9329147	UXJNJPMHQYWPPK-MRXNPFEDSA-N	441.915	3.321	30	40	IGEB	
CCN(CCC#N)c1ccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1	12741253	RRYMMAHSDBXUKQ-QFIPXVFZSA-N	445.527	3.342	30	40	IGEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4ccncc4)nn32)cc(OC)c1OC	16943519	UCUSSTJHLAAKSR-FQEVSTJZSA-N	433.468	3.388	30	40	IGEB	
C=CCc1c(OCC(=O)Nc2ccc(OC)cc2OC)ccc2nc3n(c(=O)c12)CCC3	20762316	AERWCQSRWMQWIM-UHFFFAOYSA-N	435.480	3.106	30	40	IGEB	biogenic
COc1ccc(S(=O)(=O)/N=C(\O)c2csc(-c3ccsc3)n2)c([N+](=O)[O-])c1	40145346	RTAOXYCIBOIPLM-UHFFFAOYSA-N	425.469	3.482	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@@H](C)NC(=O)c1ccccc1F	72191605	PPZIZNINDFLBLV-CQSZACIVSA-N	440.504	3.220	30	40	IGEB	
C#CCOC(=O)c1cccc(-c2ccc([C@H](c3c(O)n[nH]c3C)c3c(C)n[nH]c3O)o2)c1	96193512	RTWUVUAKQTUCSY-UHFFFAOYSA-N	432.436	3.391	30	40	IGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1Br	408801918	WZVCQENLBNHADW-LFIBNONCSA-N	439.265	3.436	30	40	IGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@H]12	409180108	WOXGKNMHOASSQZ-LQDNNDEMSA-N	442.402	3.484	30	40	IGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)O	409286905	REULPWNFMITROA-NSHDSACASA-N	430.258	3.202	30	40	IGEB	
C=CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1OC	409349042	QZHCNEVSHXFIAB-UHFFFAOYSA-N	430.258	3.320	30	40	IGEB	
COc1cccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c1	409378046	MUAUJXVSZUGNHZ-LPYMAVHISA-N	433.302	3.446	30	40	IGEB	
CCOC(=O)c1sc2ncn(CC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)c2c1C	1789823	ARUSQICVWJZCHH-UHFFFAOYSA-N	442.522	3.004	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1OCC	8838337	GYQRRJBGRWRQBH-JBCNATCCSA-N	442.512	3.450	30	40	IGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1	20133225	VKRMJTNKNNRVDL-FQEVSTJZSA-N	439.468	3.133	30	40	IGEB	
COc1ccc(-c2nc(N(C)Cc3ccc(N4CCOCC4)cc3)nc(O)c2C#N)cc1	40122670	VZAHSKVLBSLAOZ-UHFFFAOYSA-N	431.496	3.202	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	102670160	HURABYDMRMGOGI-YMYHBSLRSA-N	432.542	3.450	30	40	IGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	408804924	CKAKFOJSLLYLJC-MHWRWJLKSA-N	440.839	3.036	30	40	IGEB	
CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)ccc1OCC(N)=O	408856744	DOIWIQILZHOQSB-ODLFYWEKSA-N	441.509	3.158	30	40	IGEB	
CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1	1904773	ZMGKUMFBVHLMSU-UHFFFAOYSA-N	439.537	3.318	30	40	IGEB	
COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccc1C	2406025	OLMQGTHPLHBTLC-AFUMVMLFSA-N	426.480	3.440	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	8974231	DJCIAGRPORCARH-MCYOWCNASA-N	426.972	3.246	30	40	IGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1cccnc1	9177862	MPQQJTISSCWSDC-GHNGSUTGSA-N	444.329	3.218	30	40	IGEB	
Cc1nn(-c2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2C#Cc2ccccc2)c(C)c1C	19557308	HAMNQJJHAKSZAG-QHCPKHFHSA-N	447.560	3.114	30	40	IGEB	
O=[N+]([O-])c1cccc(/C(O)=N/c2nnc(S(=O)(=O)N3CCCc4ccccc43)s2)c1	20486246	PNGDSFQPEKCXAN-UHFFFAOYSA-N	445.482	3.224	30	40	IGEB	
N#Cc1cccc(NC(=O)c2ccc(N3CCN(C(=O)c4ccoc4)CC3)c([N+](=O)[O-])c2)c1	32829752	NHENTCOUNYACTL-UHFFFAOYSA-N	445.435	3.274	30	40	IGEB	
Cc1c(/N=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)c(=O)n(-c2ccccc2)n1C	102619243	ASTFKZTYLAVTDO-ZVHZXABRSA-N	436.493	3.142	30	40	IGEB	
O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1	1307792	KELRXBAGWIAZHC-UHFFFAOYSA-N	437.407	3.351	30	40	IGEB	
COc1cc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	9581034	XZAFSOGSPXWRSD-JQQZHOSQSA-N	446.978	3.005	30	40	IGEB	
CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(F)cc2)S1	12628380	YDRAGTCMYREUKT-NWIBBQCFSA-N	445.516	3.153	30	40	IGEB	
CC[C@@H]1c2ccsc2CCN1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	15547291	UCKVNFNLJSXYGU-GOSISDBHSA-N	446.598	3.167	30	40	IGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)c1	20263695	JDPFSWTVGBLMNO-QFIPXVFZSA-N	436.508	3.400	30	40	IGEB	
C=CCN(CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C1CCCC1	57991498	NGWQJQMUHDGBMZ-UHFFFAOYSA-N	441.597	3.103	30	40	IGEB	
C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21	100162626	CKBGXXAFTSIZQL-HRMOJPLVSA-N	435.911	3.256	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C	101313054	ALDJFRQPXJVOAL-NSUIDEHESA-N	444.578	3.156	30	40	IGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1	102541388	SUDOJMCQYHKZNF-ASBZNUFUSA-N	436.487	3.074	30	40	IGEB	
C=C1[C@H]2C[C@@]3([C@H](CC2=O)[C@@]24[C@@H](OC(C)=O)CC[C@@]5(C)CN(CC)[C@H]2[C@@H]3C[C@H]54)[C@@H]1OC(C)=O	103940240	UWFHTWFQCDQGKI-YXMOCRMKSA-N	441.568	3.142	30	40	IGEB	
COc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1S(=O)(=O)N1CCCC1	222905490	DEWYQLKZEMAVOT-UHFFFAOYSA-N	425.510	3.287	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)O)ccc3Cl)c2C)C(=O)NC1=S	408902802	LKPHJAAMZOJTEN-OQLLNIDSSA-N	443.912	3.258	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c2c(c1)OCO2	409282051	NZFKHWICCCJPDY-UHFFFAOYSA-N	430.258	3.341	30	40	IGEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	8846494	JQSXIPMWBBVBMH-SFHVURJKSA-N	428.372	3.177	30	40	IGEB	
O=C(CSCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	9187852	SWUUNGUHASVMSY-HTSCIXTASA-N	432.592	3.221	30	40	IGEB	
N#Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)sc2c1CCCCC2	9493682	GRVOKHOTZUXCOW-AWEZNQCLSA-N	441.509	3.012	30	40	IGEB	
COc1cc(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1OC	9509690	UMWNYJIOUZXKHF-YBFXNURJSA-N	443.319	3.177	30	40	IGEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCC4)CC2)cc1	10337589	LHHVUQHTVFKJKW-UHFFFAOYSA-N	429.567	3.456	30	40	IGEB	
COc1cc(/C=C2/S/C(=N/S(=O)(=O)c3ccc([N+](=O)[O-])cc3)N=C2O)ccc1O	16195972	CMQDIVKVHGBCOK-OQLLNIDSSA-N	435.439	3.098	30	40	IGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1	33936344	RCPKNPDCYVEQEE-GIJMVEMTSA-N	447.553	3.497	30	40	IGEB	
C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57061433	LEGGIMPVMPAEQK-HXUWFJFHSA-N	427.508	3.288	30	40	IGEB	
COc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316205	UECYXHNZVUYDEX-DBZGDUTOSA-N	436.942	3.264	30	40	IGEB	
CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NCC(=O)O)n2)cc1	804186	KKPSVRBMKZDYCS-UHFFFAOYSA-N	439.415	3.331	30	40	IGEB	
COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)ccc1O	6239327	XKLSBSJNVDYNNZ-XBFAEUMISA-N	437.448	3.244	30	40	IGEB	
COCCn1c(=C(C#N)C#N)s/c(=C/c2cccc(Oc3ccc(Cl)cc3)c2)c1=O	9712591	LEWQTYGWBKEJIF-UDWIEESQSA-N	437.908	3.029	30	40	IGEB	
C=CCc1ccccc1OC[C@@H](O)Cn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O	12862577	ZIPUEFDPQAMGIU-NRFANRHFSA-N	430.508	3.367	30	40	IGEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)N[C@H](Cc2ccccc2)C1=O	14201451	UQQNKNNCHYXFGK-KBXCAEBGSA-N	436.537	3.379	30	40	IGEB	
C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)cc21	32593399	NZZSCXMZRZCARN-UHFFFAOYSA-N	433.420	3.277	30	40	IGEB	
N#Cc1ccc(C[C@@H](N)[C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1	71613349	XGOIPTKUYATABX-RPWUZVMVSA-N	426.472	3.485	30	40	IGEB	
CC(=O)c1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408739843	AXTHDYOAISDBAE-CTJICSLTSA-N	444.310	3.418	30	40	IGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1	9045612	LLULIXBPRNVJHJ-FQEVSTJZSA-N	438.915	3.436	30	40	IGEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9177766	ZIXKAQVGUOOHMX-HVESIFNPSA-N	430.800	3.145	30	40	IGEB	
O=C(Cc1ccc(F)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	9451638	NEGZNXYYZBCJGG-HJBZLIQNSA-N	438.933	3.323	30	40	IGEB	
CCOC(=O)C1=C(COC(=O)c2ccc(C#N)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1	11150651	HWCGDXLVCFVPRY-IBGZPJMESA-N	439.855	3.240	30	40	IGEB	
C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1[C@@H]1COc2ccccc2O1	13117333	SNFOBOCMNNUXJT-INIZCTEOSA-N	439.522	3.338	30	40	IGEB	
O=C(C[C@H]1S/C(=N\N=C/c2ccccc2)NC1=O)Nc1ccccc1Br	17085346	NUIKYOQFUJIGQS-UWOKGBPVSA-N	431.315	3.399	30	40	IGEB	
C[C@@H]1[C@@H](NC(=O)c2ccncc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@@H]12	20467023	GBRRLDPHSOKEMI-GFXCCVESSA-N	440.588	3.011	30	40	IGEB	biogenic,in-vitro
C=CCN(C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1)c1nc(-c2ccccc2)cs1	40052102	FHDJWPGNHSPHCI-FQEVSTJZSA-N	431.521	3.449	30	40	IGEB	
COC(=O)[C@H]1/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)CN1C	98055979	ZOXLMOAGROBGGI-CSNVVTHPSA-N	437.408	3.026	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2cc(Cl)cc(Cl)c2)sc2cc(S(N)(=O)=O)ccc21	100875563	SEVVHXMCJWJQSB-FXBPSFAMSA-N	440.333	3.031	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	102670158	HURABYDMRMGOGI-RRQHQGNBSA-N	432.542	3.450	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)o1	102750678	NGFHZZRKXRULLF-GROYHEBESA-N	426.498	3.370	30	40	IGEB	
C=CCN1CCN(C(=O)[C@@H](C)N2CCCC2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	257302867	SESYVLMXNLCXRV-HYBUGGRVSA-N	432.568	3.001	30	40	IGEB	
CS(=O)(=O)N(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)c1ccc(F)cc1	2716148	PMCVOFDJVDGBNH-SFHVURJKSA-N	440.496	3.402	30	40	IGEB	
CCOC(=O)C1=C(COC(=O)c2ccc(C#N)cc2)NC(=O)N[C@@H]1c1ccc(Cl)cc1	11150650	HWCGDXLVCFVPRY-LJQANCHMSA-N	439.855	3.240	30	40	IGEB	
COc1ccc([C@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)cc1OC	12446020	IRJYEJSGFAOIQU-QGZVFWFLSA-N	447.491	3.013	30	40	IGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)c1	20229129	XBGJPMSMHKWGBU-HXUWFJFHSA-N	444.915	3.497	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)cc1	101309315	TWYLLKMLEIMINV-ANUZPMASSA-N	444.578	3.156	30	40	IGEB	
Cc1cc(C)nc(N2N=C(N)/C(=C/C3=C(O)C[C@H](c4ccc(Cl)cc4)CC3=O)C2=O)n1	102098052	HBWPQJKLARJPPG-XGHPXPSOSA-N	437.887	3.251	30	40	IGEB	
CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCOC	102699958	QTTUFOQFYGBRSV-JBCNATCCSA-N	425.481	3.470	30	40	IGEB	
O=C1C(=O)N(Cc2ccncc2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102868672	DDVVNMNKAJPVIL-MOBKVPTQSA-N	444.443	3.180	30	40	IGEB	
CC1=CC(=O)/C(=C2/C[C@@H](c3ccc(N4CCNCC4)cc3)Nc3ccccc3N2)C(=O)O1	227173365	ABSJODQZBOWHCP-WZFMIUBLSA-N	430.508	3.349	30	40	IGEB	
N#Cc1ccc(NC[C@@H]2CC[C@]3(COCCN(C(=O)c4ccnc5ccccc45)C3)O2)nc1	247755701	VZPGUPZZZRAIPC-DFBJGRDBSA-N	443.507	3.004	30	40	IGEB	
NC(=O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br	409219571	ODBPPFWTLKNWBL-UHFFFAOYSA-N	446.297	3.441	30	40	IGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)CC	409357432	QHABIHVNLUSWFS-ZDUSSCGKSA-N	426.429	3.469	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OCC)c1	4194224	FPNNMCBFQCCFTR-GMVOTWDCSA-N	427.497	3.261	30	40	IGEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	9383635	UWUPQDRXUCGASN-UBCQOEOESA-N	436.477	3.233	30	40	IGEB	
CCCSc1nnc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)s1	13990397	OVOJYWUNBMEBPF-UHFFFAOYSA-N	439.569	3.251	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)c1	32502595	JIUVVTOONGDCFR-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
COc1cccc(CNC(=O)CON=C2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1	32936835	JPJKVMGAPGIXRX-UHFFFAOYSA-N	428.464	3.151	30	40	IGEB	
C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@@H]1C(C)C	101783076	NTVNUHYITHCYCQ-QUPCICMCSA-N	449.598	3.091	30	40	IGEB	
Cn1c(=O)c2c(nc(N/N=C/C=C/c3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O	2234116	FQELSJOQVMLNPA-XCFSAEAASA-N	448.914	3.247	30	40	IGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc([N+](=O)[O-])cc1	8920178	ZVIDQFIGXYMPNR-YDJIHCHBSA-N	435.436	3.324	30	40	IGEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	9090292	ZMXKUPOSCHCEEU-MDWZMJQESA-N	442.497	3.498	30	40	IGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)O)c1	13424154	VUAJKJXOSQYKCZ-FQEVSTJZSA-N	425.437	3.065	30	40	IGEB	
CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1	19999613	IYFGYPYATRZMHF-FQEVSTJZSA-N	442.537	3.057	30	40	IGEB	
COC(=O)COc1c(Br)cc(/C=N/NCc2ccccc2OC)cc1OC	20763080	GCOVUDMEEMSFMT-UFFVCSGVSA-N	437.290	3.142	30	40	IGEB	
C[S@@](=O)c1ccc(/C=C2/C=C(CC(=O)ON3C(=O)CCC3=O)c3cc(F)ccc32)cc1	329788165	VZOVWARGJHKGOX-HGQDCHSZSA-N	439.464	3.498	30	40	IGEB	
COC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(C)C2=O)cc1	9846434	CVXDBBJWYWRYBI-JEBJBBSMSA-N	427.482	3.072	30	40	IGEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1	32975526	IXYISXSKKSZEJK-ROUUACIJSA-N	444.553	3.326	30	40	IGEB	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1	33834323	NUEUSWJQNPLUQC-MPKWNAGQSA-N	445.512	3.171	30	40	IGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101303223	GJVBXBTWVSSSOM-SCQYRGFBSA-N	434.970	3.493	30	40	IGEB	
Cc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2cccc(I)c2)C1=O	408537882	XXKVWLJEPKEOJB-CQSZACIVSA-N	447.232	3.201	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1OC	409214871	ZLBSQGHPXRAXMO-JPVKTXQWSA-N	428.510	3.145	30	40	IGEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3ccccc3C(F)(F)F)C(O)=N2)cc1	22607467	BSBCNNNMCBGVEY-HNNXBMFYSA-N	432.406	3.273	30	40	IGEB	
Cc1c2c(cc3c1O/C(=C\c1ccc(F)cc1)C3=O)CN([C@@H]1CCS(=O)(=O)C1)CO2	95916637	AWWDXSOOSHHADS-DZHAGNFRSA-N	429.469	3.089	30	40	IGEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccccc1	103370654	SZNNUVKHSBWBDW-MBOBHEEDSA-N	428.470	3.202	30	40	IGEB	
N#CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O	409203095	UOBDACPMGJRKEL-MOSHPQCFSA-N	433.489	3.210	30	40	IGEB	
N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)NC5CCCCC5)CO[C@H]34)n2)c1	5434078	SBEUCHQDAKWKFF-DXBBTUNJSA-N	449.511	3.021	30	40	IGEB	biogenic,in-vitro
Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1C	8809770	SIQYQZQPYXLAEG-ODCIPOBUSA-N	448.399	3.456	30	40	IGEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1	20562051	LWPJFHKWOYSMKW-OCCRYCDCSA-N	427.497	3.347	30	40	IGEB	
O=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)N/C(=C\c2ccccc2Br)C1=O	31853131	UPQQYXPYUSIKAW-OSLRAOJWSA-N	439.221	3.028	30	40	IGEB	
O=c1c2c3c(sc2ncn1/N=C\c1ccc(SCCO)c([N+](=O)[O-])c1)CCCC3	32124756	BPFXDRGTXXASCI-FBHDLOMBSA-N	430.511	3.212	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)cc1	32506132	NTJJATDLADMPDO-SFEJASTKSA-N	428.579	3.456	30	40	IGEB	
COc1cc(OC)c(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310085	PWLTVUOCYDOUHY-QYHWDGMRSA-N	446.978	3.005	30	40	IGEB	
COc1ccccc1N1/C(=N\C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	102712714	CJZXTCPYFKOKRP-NSARFRHESA-N	444.578	3.320	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409343681	FVGKLEKAIVDBFI-AWEZNQCLSA-N	442.570	3.451	30	40	IGEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	3100691	SSTKNDXRYKEYRM-HXUWFJFHSA-N	428.441	3.309	30	40	IGEB	
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccccc3)C2)c1	5413581	RPQIHDLXGMNVJS-AZUAARDMSA-N	431.517	3.195	30	40	IGEB	biogenic,in-vitro
Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cnn1-c1ccccc1	8837406	QQJYQWLSFOLHOI-QFIPXVFZSA-N	448.498	3.460	30	40	IGEB	
CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2cc(Br)ccc21	8921849	CANRHKOBTYKTKM-FHOSRQNYSA-N	444.281	3.405	30	40	IGEB	
N#CCCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2	9283483	MGKUZBTWXAMLCC-UHFFFAOYSA-N	433.464	3.362	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1	11913807	ZIUPZKZIILUHHU-SJLPKXTDSA-N	449.887	3.245	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c(OC)c1	13692863	MOQVRJWRDDMVPU-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	15894522	UGDAJKIKSDAHII-DQBSXFRDSA-N	434.583	3.461	30	40	IGEB	
N#Cc1cccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1	22715680	SEAMQKPHRZVNQS-UHFFFAOYSA-N	432.402	3.370	30	40	IGEB	
Cc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)c(C)n1-c1ccc(Br)cc1	33499000	NKCLVLBBZOEKPB-FULVDIRDSA-N	449.330	3.253	30	40	IGEB	
COc1cccc(/C=N\Nc2nc(=O)[nH]nc2C)c1OCc1ccc(Br)cc1	96319309	JDYPBKOARUYKEK-FBHDLOMBSA-N	444.289	3.269	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1	100894570	BZGJRUJITMLHKG-XGIGFIBQSA-N	431.539	3.032	30	40	IGEB	
N#Cc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1	3331726	GFWPLEDGUFLMNY-UHFFFAOYSA-N	425.400	3.154	30	40	IGEB	
N#CCCn1cc(C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc21	9470957	IFJXSTPWALMIKB-NRFANRHFSA-N	439.475	3.382	30	40	IGEB	
Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C#N)cc1	9582654	VJBFTEWLYKPIQH-UHFFFAOYSA-N	439.928	3.288	30	40	IGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)[C@H](C)N(c3ccc(F)cc3)C2=O)c(OC)c1	12900918	XGZCDEYMWGWZOJ-HNAYVOBHSA-N	428.460	3.160	30	40	IGEB	
COc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC(N)=O	24508159	VRHDXGZAWDCOHH-UHFFFAOYSA-N	440.805	3.013	30	40	IGEB	
COc1ccc(-c2nc(SCC(=O)N[C@@H](C)c3cccs3)[nH]c(=O)c2C#N)cc1	32882986	OSOHMJGRWXIMIR-LBPRGKRZSA-N	426.523	3.348	30	40	IGEB	
CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)Oc1ccccc1S)c1csc(N)n1	95933647	SUVNXTGKXAXSIV-HYARGMPZSA-N	437.543	3.461	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102434228	OTURDENQGARQHN-YDJIHCHBSA-N	447.447	3.129	30	40	IGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCc2ccccc2C)S1(=O)=O	219197079	SMGJMSZLIANVQV-UHFFFAOYSA-N	442.537	3.395	30	40	IGEB	
Cc1cc(Nc2nc(C(=O)NCc3ccco3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585293587	JHRURNWZDGZLGA-OAHLLOKOSA-N	437.529	3.211	30	40	IGEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2Cl)Nc2nnnn21	1417451	FZHXEUZHELMOAO-HNNXBMFYSA-N	430.251	3.414	30	40	IGEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	8974245	KGDUJKOFTSFIDP-NMQZXRHPSA-N	436.942	3.020	30	40	IGEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	15894470	DSIZOJWDUWMTSQ-MFHOCOOASA-N	442.562	3.123	30	40	IGEB	
CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@H]2[C@H](OC(=O)c3ccc(O)cc3)C=C(C)C(=O)C[C@@]12C	35271693	SSFXFPCIUUFGJD-LBQHQWNISA-N	430.497	3.182	30	40	IGEB	biogenic,in-vitro
O=C(CCC(=O)c1ccc(Cl)s1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36386889	HWTAGLMAJKIWEA-UHFFFAOYSA-N	439.946	3.474	30	40	IGEB	
CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C\c3cccc([N+](=O)[O-])c3)n2)cc1	36542242	QMZVQWCSQVAIOU-ODLFYWEKSA-N	431.499	3.415	30	40	IGEB	
CCOC(=O)NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F	100228855	RFLUAJXUVGFEJT-UHFFFAOYSA-N	432.161	3.410	30	40	IGEB	
O=C1[C@@H]2[C@H]3C[C@@H](C4=Cc5sc(=O)[nH]c5S[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1	245228864	HWFHMXSPJRXTPH-AIUUBJNJSA-N	443.937	3.233	30	40	IGEB	
COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccccc3)ccc2OC)cc1	657629	JLJMRIUAMGDROC-HZHRSRAPSA-N	440.477	3.235	30	40	IGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(F)c4)n(CC(C)C)c3nc12	9159444	AQRYJBKSTQMZCQ-SGWCAAJKSA-N	429.455	3.366	30	40	IGEB	
N#CCCNC(=O)COC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1	9334374	UXIQMEPHWXADMM-UHFFFAOYSA-N	442.928	3.403	30	40	IGEB	
Cc1ccsc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	13138837	IVGNTZWMPSGIPZ-UHFFFAOYSA-N	449.554	3.103	30	40	IGEB	
CCOC(=O)c1ccc(/N=C/c2ccc(/C=C/c3nc(O)[nH]c(=O)c3[N+](=O)[O-])cc2)cc1	16687803	OCWDEQAZUKYKBA-ZUSHJTOUSA-N	434.408	3.481	30	40	IGEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	101478506	WZDKYLVECSNLKX-GHNGSUTGSA-N	443.297	3.007	30	40	IGEB	
C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccccc1OC	3409211	PPADDQWQYQEUQA-UHFFFAOYSA-N	435.509	3.217	30	40	IGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccncc3)oc12	8817857	WULZDBUHNMLIEU-YDJIHCHBSA-N	435.480	3.210	30	40	IGEB	
CCOc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3/NC(=O)C(C)(C)S3)c2)cc1	9090624	MJFHPHAQMVPTPE-FYJGNVAPSA-N	447.538	3.185	30	40	IGEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	9580819	AFXGFICXEYNRNO-NMQZXRHPSA-N	436.942	3.020	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	14400876	PJLJSVIHIWXZTD-UHFFFAOYSA-N	443.569	3.404	30	40	IGEB	
CCN(CC)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1	20673843	YRPNPCRXFFSXOI-FQEVSTJZSA-N	449.555	3.017	30	40	IGEB	
CCN1CCN(CC(=O)[C@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)CC1	22035837	VHZYPYZXZFMUEC-INIZCTEOSA-N	433.375	3.386	30	40	IGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1	101297930	XJDCGNRZKDJVED-LFVOPCPISA-N	441.553	3.308	30	40	IGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	169332252	IRIIAMSTIUZHDH-BJJOXKLXSA-N	433.420	3.250	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc(CC)cc2c1=O	2617422	QXSNGSFTTURMMS-UHFFFAOYSA-N	428.539	3.036	30	40	IGEB	
COc1cccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9448252	MONGMCCYJHQDFN-JGNZBCPXSA-N	444.578	3.320	30	40	IGEB	
CCC/C(=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1	9636279	UHZVZTRWYIISHX-BSYVCWPDSA-N	446.598	3.198	30	40	IGEB	
Cc1ccc(S(=O)(=O)Oc2c(C)cccc2/C=N/N=C2\NC(=O)[C@@H](C)S2)cc1C	13306120	WKEYRBGBOPZMIF-UGVMZYNRSA-N	431.539	3.321	30	40	IGEB	
CN1/C(=C\C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)C(C)(C)c2ccccc21	17921041	JFISOOZXWBAEQV-JVMBGAFUSA-N	432.520	3.459	30	40	IGEB	
COc1cc(/C=N/C2C3(C)CN4CC2(C)CN(C3)C4c2ccc3c(c2)OCO3)ccc1O	32105697	YGSGOXRYUQDYRZ-NSKAYECMSA-N	435.524	3.273	30	40	IGEB	
Cc1cc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)n1-c1ccc2c(c1)OCCO2	40066862	VDZMRKPBFCIRIX-OSPHWJPCSA-N	439.512	3.465	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21	96318611	GZLMWBMCALCJPM-IYCJUYGXSA-N	429.520	3.238	30	40	IGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1	104308482	XWEFQCDXCRUHJL-CYVLTUHYSA-N	426.292	3.107	30	40	IGEB	
N#Cc1ccc(NC[C@H]2CC[C@@]3(COCCN(C(=O)Cc4cccc(Cl)c4)C3)O2)nc1	306144981	ZTXHERDUOCBSMW-NFBKMPQASA-N	440.931	3.038	30	40	IGEB	
Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2Cc2cnc(N(C)C)nc2)n1	585293501	IHICFMXQSIKICJ-NRFANRHFSA-N	429.532	3.379	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(F)ccc3F)nnc12	3590582	BLBAOBYMRNDKJK-UHFFFAOYSA-N	427.436	3.239	30	40	IGEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	6446317	NZIYXVYXGVUCJH-RJRNSMGGSA-N	436.420	3.438	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)c1	32502593	JIUVVTOONGDCFR-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
O=C(CSc1ccc2c(c1)CCC2)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34889863	RLYDTNPRBITLCC-UHFFFAOYSA-N	429.567	3.377	30	40	IGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1	40080496	NQIDWCBVIBTNKN-UHFFFAOYSA-N	426.816	3.151	30	40	IGEB	
COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccs3)cc2)nc(OC)n1	100374250	HHMQPBVGMXTUKM-KTKRTIGZSA-N	446.510	3.165	30	40	IGEB	
C#CCn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cc(Br)ccc21	100875337	MRIIHOKTBVJQEU-XOMICKMZSA-N	429.295	3.366	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1	102726210	JHAYQIRQVCLCFU-MRJHHRETSA-N	441.480	3.089	30	40	IGEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1	102926702	CPEONOANZPUSCJ-CBLITQMPSA-N	437.492	3.477	30	40	IGEB	
C=CCOc1c(Br)cc(Br)cc1/C=N/N=C1NC(=O)CS1	408729425	BJQCXVHVLMVTAK-OMCISZLKSA-N	433.125	3.329	30	40	IGEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1cccc([N+](=O)[O-])c1	408740878	IVPFFAMPFDUTFY-FRSZACSASA-N	447.270	3.124	30	40	IGEB	
COc1cc(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1OC	408749808	JAUROPUYECNVAG-IDUWFGFVSA-N	428.186	3.058	30	40	IGEB	
COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3O[C@@H](C)C(=O)O)S2)cc1	409242769	SYZUXDIMYOCRGJ-UEMWTREESA-N	428.466	3.447	30	40	IGEB	
COC1CCN(C(=O)c2csc(Nc3cccc([C@@H]4CCCN(CC#N)C4)n3)n2)CC1	585293701	KLBQWLOEYIYNST-MRXNPFEDSA-N	440.573	3.236	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(CC)cc2c1=O	3354887	NZYZKQQVSMMPMY-UHFFFAOYSA-N	434.568	3.098	30	40	IGEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2cc[nH]n2)C1	19015771	WSGUMZKIPKLZQB-VWLOTQADSA-N	429.524	3.239	30	40	IGEB	
CC(C)n1ncc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)cnc21	25163891	GTRCBBWNLKPTLK-UHFFFAOYSA-N	446.490	3.153	30	40	IGEB	
Cc1ccc(NNc2nc3nonc3nc2N/N=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1	34719273	YSTXHKZMTQQPKQ-NHDPSOOVSA-N	448.447	3.180	30	40	IGEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n1	40154204	MUQSIYURVZRIQQ-OAHLLOKOSA-N	441.513	3.169	30	40	IGEB	
N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	40373883	UMOCHNCDMQXDHQ-UHFFFAOYSA-N	433.424	3.172	30	40	IGEB	
CC(C)n1cnnc1[C@@H]1CCCN(S(=O)(=O)c2cc(Br)cc(C#N)c2)C1	95461609	PUHVENRGHFWIGJ-CQSZACIVSA-N	438.351	3.061	30	40	IGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1cccc(Br)c1	101100266	LLABHFSLBXSDNV-SELCWUDQSA-N	444.329	3.218	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)cc1OC	104240023	NIWKYXAATRLNTH-SELCWUDQSA-N	437.477	3.490	30	40	IGEB	
C#CCN1C(=O)S/C(=C\c2cc(Br)c(I)o2)C1=O	408949947	COCFSRGSXGEZSK-YVMONPNESA-N	438.040	3.316	30	40	IGEB	
C[C@@H]1CCc2c(sc3nnn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c23)C1	1784825	GOSLRTYWFBZBKF-SNVBAGLBSA-N	425.539	3.038	30	40	IGEB	
CCOC(=O)[C@@](O)(c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(OC)c1)C(F)(F)F	2271189	YVFLGCTWLZJSED-TXRNYMQSSA-N	442.346	3.373	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3)ccc(=O)n1C2	4258807	OEYNDOCXAJWGST-FXAWDEMLSA-N	431.517	3.195	30	40	IGEB	biogenic,in-vitro
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccc(OC)cc1	6155945	SNOWPRAJENOVDH-IFMALSPDSA-N	443.521	3.386	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1OC	9046069	ONNHNDMXRCJAMA-MRJHHRETSA-N	442.487	3.216	30	40	IGEB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nc2ccccc2n1CCC#N	9493860	YMDNUCSHDAREIC-UHFFFAOYSA-N	425.489	3.278	30	40	IGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(C)cc2)cc1	16741356	UFBQEYFOFYKFFQ-QFIPXVFZSA-N	437.492	3.147	30	40	IGEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccc(I)cc3)CC2)cc1	17843277	RMBQBHAQMLAEPY-UHFFFAOYSA-N	431.277	3.121	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1	32508107	LNKNTNIXRUKPNA-LNQCCUSDSA-N	434.970	3.493	30	40	IGEB	
C=CCN(C(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)c1ccccc1	57593857	AVUDLDAFMCJUHG-UHFFFAOYSA-N	431.496	3.484	30	40	IGEB	
COc1cccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	102602747	MONGMCCYJHQDFN-SBONIWPVSA-N	444.578	3.320	30	40	IGEB	
O=C(O)c1ccc(N/N=C2\C(=O)N(C3CSC3)c3ccc(Br)cc32)cc1	223761387	FDYDPNGEFKWBJF-PGMHBOJBSA-N	432.299	3.426	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1OC	408728518	NVYNGQXPSRXTHV-MBZGMTBISA-N	433.302	3.388	30	40	IGEB	
COc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OCC(N)=O	408739644	YINKCMBUPOAIOJ-IUXPMGMMSA-N	431.901	3.413	30	40	IGEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)ccc1OCC(N)=O	409208604	HDQSVDIRQKVMLJ-YBFXNURJSA-N	425.510	3.458	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	9357927	HTZUXKOQRSLTSX-IBGZPJMESA-N	426.425	3.137	30	40	IGEB	
C[C@@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9665027	GZTXSLPHCCZARY-CHWSQXEVSA-N	432.575	3.173	30	40	IGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	12604843	OJYPVKPHBZFCJP-JLHYYAGUSA-N	442.497	3.498	30	40	IGEB	
CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)Cn1nc(C)c(C)c(C#N)c1=O	12943080	RDBRUMGWYYAZKD-UHFFFAOYSA-N	430.508	3.360	30	40	IGEB	
N#CCCN1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1	36357611	RJXIZKMIBUUZGU-QHCPKHFHSA-N	446.507	3.045	30	40	IGEB	
CCCc1nc(N2CCN(CC(=O)Nc3cccc(OC)c3)CC2)c(C#N)c2c1CCC2	95346272	ISHUUQBDZKJATC-UHFFFAOYSA-N	433.556	3.164	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC	102722224	CCOWZJPHOXMIGC-MRJHHRETSA-N	441.480	3.089	30	40	IGEB	
COCCCN1C(=O)/C(=C\c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	103439432	FYWOFRNGMQDJBX-KQAARNMGSA-N	446.550	3.393	30	40	IGEB	
Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1	222770689	CVEVAUKVJTVFRP-UHFFFAOYSA-N	427.526	3.254	30	40	IGEB	
C=CCOc1c(Cl)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408572305	QVMPVBZAMQQGHK-QJVOSDODSA-N	443.887	3.482	30	40	IGEB	
N#CCCN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)c1ccccc1	3534967	QULZPBAUKNKKRT-UHFFFAOYSA-N	444.467	3.299	30	40	IGEB	
C[C@@H]1CCC[C@H](NC(=O)[C@@H](C)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)[C@@H]1C	27105034	IHIKQFVUYLRJCD-TVFCKZIOSA-N	425.533	3.258	30	40	IGEB	
N#Cc1nn(-c2ccc(Br)cc2)nc1N1CCN(c2ccccc2F)CC1	256045724	ARXRUGJZONTPLM-UHFFFAOYSA-N	427.281	3.367	30	40	IGEB	
CC[C@H](C)Oc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1	408600982	HZZQDAIGTIYEKK-WLXKGNRNSA-N	447.543	3.497	30	40	IGEB	
C=CCc1c(OCC(=O)NCCCO)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8792593	ITRAPUBICUMYDX-UHFFFAOYSA-N	441.487	3.198	30	40	IGEB	biogenic
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc21	9670066	HYHHOCFCPLBTKI-UHFFFAOYSA-N	430.555	3.203	30	40	IGEB	
C[C@H](C(=O)Nc1ccccc1C#N)N1C(=O)N[C@@](C)(c2ccccc2Br)C1=O	9883535	ORGOIOFCEWFSKM-ODXCJYRJSA-N	441.285	3.115	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccs1	13506145	KJZPKPBMJZMFOV-LJQANCHMSA-N	431.583	3.354	30	40	IGEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1	20635561	BGCKFKYKCKIVEY-GOSISDBHSA-N	435.528	3.105	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1	32508294	POPDJEMRZWDLME-SFEJASTKSA-N	428.579	3.456	30	40	IGEB	
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O	32912910	MPMRRABNKQOPRK-FYSMJZIKSA-N	447.495	3.493	30	40	IGEB	
COc1ccc(-c2nc(N(C)Cc3ccccc3N3CCOCC3)nc(O)c2C#N)cc1	40122669	GGBISMNYWKFIEV-UHFFFAOYSA-N	431.496	3.202	30	40	IGEB	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](Cc4ccccc4)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12	252516561	UHFSGFDEMVYYRX-RYFPDZNGSA-N	443.547	3.171	30	40	IGEB	biogenic,in-vitro
COC(=O)/C(=N\Nc1ccccc1OC)Sc1nnc(-c2ccc(OC)cc2)n1C	2201973	TWWMQUYTONFQLV-PTGBLXJZSA-N	427.486	3.190	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9008081	SVLXVQBOQRBTFD-NHFXJNLRSA-N	441.459	3.497	30	40	IGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cc1	10900051	RTRFTWSVROAWCA-UHFFFAOYSA-N	427.570	3.413	30	40	IGEB	
CCN(CC)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1	13055966	PTKRVHIMYOMHBG-UHFFFAOYSA-N	425.510	3.314	30	40	IGEB	
COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@@]2(C#N)C(N)=O)cc1	15999025	MIOABYCDAMJFBS-YCFYUYSTSA-N	430.508	3.162	30	40	IGEB	
CCOCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	18251495	IKQRPKIHRVKYDG-LHLOQNFPSA-N	447.520	3.059	30	40	IGEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccnc3)oc12	20219434	YRDISLXAXIGGLJ-HXUWFJFHSA-N	435.480	3.366	30	40	IGEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCCN(C)C)c3)c(=O)c2c1	20739712	FUEZKKSOFZJCLG-UHFFFAOYSA-N	434.540	3.331	30	40	IGEB	
Cc1cc(OCC(=O)Nc2ccc(C#N)cc2)nc(N2CCN(c3ccccc3)CC2)n1	65101768	IXAQWKWGTJEFQF-UHFFFAOYSA-N	428.496	3.001	30	40	IGEB	
COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)c1OCc1ccccc1Cl	8722308	CBZYPRFDLJDZBN-CPHRPENTSA-N	447.900	3.324	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	13557255	AUAWAQRRTXSCDD-AWBIDYJKSA-N	438.933	3.323	30	40	IGEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1	13590326	ZZUXTXQXBHNOSO-QUHMBEFTSA-N	428.496	3.167	30	40	IGEB	
C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1	13678911	WIDARJKJZATOGJ-KRWDZBQOSA-N	430.526	3.299	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1	35401972	XAAPLXCXSJZFAP-CFSSXQINSA-N	427.497	3.261	30	40	IGEB	
CC(C)(Oc1ccc(Br)cc1)C(=O)N1CCN(c2ccc(N)cc2C#N)CC1	70462179	GVVDUNUUNFXTNG-UHFFFAOYSA-N	443.345	3.409	30	40	IGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	101317281	KGDUJKOFTSFIDP-GFGLJSBJSA-N	436.942	3.020	30	40	IGEB	
Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)cc3)C2=O)ccc1Br	408754876	OVZCSIWZCOBTET-LFIBNONCSA-N	440.253	3.326	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1	9488019	FLJYEPFQIVKZHB-PEBXRYMYSA-N	448.479	3.425	30	40	IGEB	
O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	9488258	KHORGSUJGCWIGA-MMCXBBQTSA-N	438.590	3.436	30	40	IGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cc(Br)ccc1OC	16121148	AEEHCLOZVJNKTK-UHFFFAOYSA-N	425.304	3.174	30	40	IGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2cccc(OC)c2)S1(=O)=O	20085773	ULCRIWSONSQNPP-UHFFFAOYSA-N	444.509	3.418	30	40	IGEB	
C=CCN1CCN(C(=O)[C@H](C)n2nccc2C)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	257325463	WSZYYUPVLLYVEH-RDPSFJRHSA-N	443.551	3.283	30	40	IGEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O	409133230	NCMRDMVRDVCYLP-VMPITWQZSA-N	432.068	3.005	30	40	IGEB	
C=CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409355975	FTUSOJRZTJESRS-UHFFFAOYSA-N	445.229	3.220	30	40	IGEB	
O=C1C[C@H](C(=O)Nc2cccc(Cl)c2)SC(N/N=C/c2ccc3c(c2)OCO3)=N1	2337684	DBNJDXHMZNFGMM-MSGYXIIISA-N	430.873	3.019	30	40	IGEB	
CN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1	2376213	RFDDSOKKPJPZHR-IBGZPJMESA-N	441.944	3.074	30	40	IGEB	
NC(=S)N/N=C\c1ccc(OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cn1	5203038	RVBSAHUEAWPHMO-SQFVCTCFSA-N	433.704	3.193	30	40	IGEB	
Cn1c([C@H](C#N)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)nc2ccccc21	5981445	AVFZXEQZNCBPIC-QGZVFWFLSA-N	441.468	3.441	30	40	IGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(OC(C)C)cc1	13690990	GKCLZLQTUDBWFU-NRFANRHFSA-N	440.544	3.344	30	40	IGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)Cc2ccc3c(c2)OCCO3)nc1C	30672462	UCWOUKGDNZIVCA-UHFFFAOYSA-N	429.527	3.137	30	40	IGEB	
N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1	36386079	PRLXXYMSGQEPNU-UHFFFAOYSA-N	448.592	3.231	30	40	IGEB	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1	40121810	FSQXMVMQCPWABI-UHFFFAOYSA-N	425.514	3.001	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	251863814	OTWOTAUTCKRLCO-GXQAYWLISA-N	446.978	3.005	30	40	IGEB	
C=C(C)CSc1nc2ccccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1	2087132273	WTNDCUSENDYZSR-INIZCTEOSA-N	434.521	3.188	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)cc2)cc1	2137154	MSPGZSFREASFST-UHFFFAOYSA-N	445.566	3.185	30	40	IGEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1	6073512	FSHFUAHOWAYNRG-HNNXBMFYSA-N	427.888	3.013	30	40	IGEB	
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1	8626125	HPQGWJFYQKDTGS-UHFFFAOYSA-N	442.537	3.266	30	40	IGEB	
C[C@H](C(=O)Nc1ccccc1C#N)N1C(=O)N[C@](C)(c2ccccc2Br)C1=O	9883531	ORGOIOFCEWFSKM-MPBGBICISA-N	441.285	3.115	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	19015487	ROZJVLIYRZHZBC-QHCPKHFHSA-N	426.520	3.473	30	40	IGEB	
COc1cc(/C=N/O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)ccc1OC(F)F	21702269	SWMDOCJZDIKNIG-FYHAJLKWSA-N	433.455	3.384	30	40	IGEB	
Cc1oc(C(=O)Nc2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1C[C@H](C)O[C@H](C)C1	38489357	WQHLMHBUQBWWON-TXEJJXNPSA-N	437.905	3.163	30	40	IGEB	
Cn1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c2ccccc21	59514379	QPLFWIGJILTPBE-BUVRLJJBSA-N	428.500	3.390	30	40	IGEB	
COc1ccc(OC)c2c1[C@H]1c3ccccc3[C@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	100359056	KVYMRGZPKXEKII-UIOOFZCWSA-N	440.462	3.087	30	40	IGEB	
COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218101996	NGYYHPALEMLBEG-XQBPLPMBSA-N	431.510	3.097	30	40	IGEB	
O=S(=O)(c1ccc(F)c(S(=O)(=O)C(F)(F)F)c1)N1CCC(C(F)(F)F)CC1	1776010831	PVLJEMIZJDIJGA-UHFFFAOYSA-N	443.362	3.082	30	40	IGEB	
C/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)c1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1	8781486	IWRALPIUOSCDHC-NCAUGAEKSA-N	448.792	3.301	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32507462	DTGZUNLNPXBBPU-XWGOGYMWSA-N	438.933	3.323	30	40	IGEB	
NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccc(C(=O)c3ccccc3)cc2)C1=O	100507716	WGSUDUNZTHOVQJ-LHLOQNFPSA-N	427.489	3.176	30	40	IGEB	
COc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408744035	YHEMJSYZDCNSBL-VYXQJKENSA-N	432.299	3.224	30	40	IGEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(-c2nnc(SCc3ccccc3)s2)c1=O	8611549	ZZHCWQJZRCAJPI-UHFFFAOYSA-N	444.501	3.014	30	40	IGEB	
Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	8747629	QWDZSRFJVVMBPX-UHFFFAOYSA-N	448.548	3.113	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(I)cc3)cc2C1=O	9254600	MLQHKWQMSJZKSV-UHFFFAOYSA-N	432.217	3.326	30	40	IGEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)c1C	9554432	XTAWSHGTXXALSB-UHFFFAOYSA-N	448.541	3.026	30	40	IGEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)C[C@@H](C)O1	11691968	SZHYPULPFJGEHA-STXHMFSFSA-N	440.500	3.421	30	40	IGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCOC)ccc1O	102725706	CYQUQQOLGJXHFD-JBCNATCCSA-N	441.480	3.176	30	40	IGEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)C[C@@H](C)O1	2407229	SZHYPULPFJGEHA-SXGZJXTBSA-N	440.500	3.421	30	40	IGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1O	8815735	OIEUQZMJKRCCOB-XDHOZWIPSA-N	435.480	3.359	30	40	IGEB	
COc1cc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)ccc1OC(C)=O	9292811	LVFGBLZZHZVEKO-WSDLNYQXSA-N	434.481	3.440	30	40	IGEB	
O=C(CN1CCCc2ccccc21)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	13055889	JHGQEIIDJWXODR-UHFFFAOYSA-N	440.569	3.329	30	40	IGEB	
COc1ccc([C@H]2N(C(C)=O)[C@H](c3ccc(OC)cc3)C(C#N)(C#N)C2(C#N)C#N)cc1	13509746	VFYTUNCJEQZCFO-FGZHOGPDSA-N	425.448	3.415	30	40	IGEB	
CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O)C1(C#N)CCCCC1	14111820	XVZLMZVTWHCGND-IBGZPJMESA-N	437.327	3.445	30	40	IGEB	
N#Cc1ccc(CSc2nc(CC(=O)NCCc3c[nH]c4ccccc34)cc(=O)[nH]2)cc1	23243241	PQWNWEHZTYJIGQ-UHFFFAOYSA-N	443.532	3.317	30	40	IGEB	
C=CCN(Cc1cccs1)C(=O)[C@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1	24451352	ASLUXQRFPSHPQM-HNNXBMFYSA-N	430.526	3.342	30	40	IGEB	
Cc1cc2ccccc2n1CC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	25162720	ZIMYJLYPIQBYKA-UHFFFAOYSA-N	430.487	3.477	30	40	IGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Cn1c(=O)[nH]cc(F)c1=O	118925436	MKZLDHKUSZUPON-OBMQIBMUSA-N	442.531	3.393	30	40	IGEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1	220237024	OGFKHMMGYOSPLH-OAHLLOKOSA-N	434.514	3.062	30	40	IGEB	
O=C(COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1)Nc1ccc(F)cc1	409356491	GZTOQTBCFYXNQB-UHFFFAOYSA-N	432.411	3.141	30	40	IGEB	
Cc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1	9222169	OYYDCAGROUTUOQ-GOEBONIOSA-N	431.539	3.240	30	40	IGEB	
COc1ccccc1N1/C(=N/C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	9448828	CJZXTCPYFKOKRP-YGISSUBXSA-N	444.578	3.320	30	40	IGEB	
O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1N=C(C(F)F)C[C@@]1(O)C(F)F	13958231	FZSFNUNWCJYNLH-CYBMUJFWSA-N	436.715	3.240	30	40	IGEB	
C=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12	15218322	UHFSGFDEMVYYRX-YSDDDFLKSA-N	443.547	3.171	30	40	IGEB	biogenic,in-vitro
N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)CC1	19893041	FIVKPFSXZMLORC-XMHGGMMESA-N	437.481	3.356	30	40	IGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1	33834278	VIYHJHRYFQEKBG-HNDQOOCDSA-N	427.497	3.347	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1OC	102859080	RFRUMBVBRWRKPR-LFVOPCPISA-N	430.526	3.139	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)s1	223743386	JQOSLOVVTZTTRP-JTQLQIEISA-N	432.980	3.263	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)C(=O)NC1=S	408902398	ILQHBWSYXOPGGK-CPNJWEJPSA-N	437.521	3.084	30	40	IGEB	
C/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)N1C	408928678	DESNZHZICJMKGU-NWJIYFRJSA-N	429.473	3.384	30	40	IGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CCc2ccc3c(c2)OCO3)nc1C	24970099	KCNLYAVMXQRLAC-UHFFFAOYSA-N	429.527	3.485	30	40	IGEB	
C=CCn1cc(CN2[C@@H]3CC[C@@H]2CC(O)(Cn2nc(C)ccc2=O)C3)c2ccc(F)cc21	100737930	KGROOVCAWUGKPI-NHCUHLMSSA-N	436.531	3.390	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC	102534899	ZJTSYPKZIITEDS-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c(OC)c1	102746504	AWIRZBYWBJHNGP-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CN1C(=O)[C@@H]2C=CC=C[C@H]2C1=O	111067928	JIHHTLHHALRIFF-VMTUJZNWSA-N	446.532	3.243	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)cc1	409280465	KHYFSCCCGDYTEJ-UHFFFAOYSA-N	430.258	3.067	30	40	IGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1	409352960	XSUPGZGMXDXHIV-UHFFFAOYSA-N	447.407	3.479	30	40	IGEB	
CS(=O)(=O)c1cccc2sc(N3CCC(COc4cc(C#N)ccn4)CC3)nc12	1888901222	YSJQHFDHXLZIBW-UHFFFAOYSA-N	428.539	3.262	30	40	IGEB	
COc1ccccc1C/N=C1\NC(=O)[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1	3539492	QCNHIWZFHKTZCE-INIZCTEOSA-N	448.888	3.373	30	40	IGEB	
CCOc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2/NC(=O)C(C)(C)S2)cc1	8387060	JEBQNYBNVDOFTN-FYJGNVAPSA-N	447.538	3.185	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	10331708	OJUSOYKHWBPMPS-UHFFFAOYSA-N	443.569	3.305	30	40	IGEB	
COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1	13423874	XNMIZHIKJCMCRA-JHGXHUTESA-N	427.482	3.072	30	40	IGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC	409302066	CVFUEAHODIKRKX-UHFFFAOYSA-N	432.274	3.375	30	40	IGEB	
COc1ccccc1C/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1	3539490	QCNHIWZFHKTZCE-MRXNPFEDSA-N	448.888	3.373	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1Cl)c1ccccc1	8438782	JUXIXZFVMXWAEE-FQEVSTJZSA-N	426.900	3.251	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2ccc(NC(C)=O)cc2)cc1	9660468	YFMXFYLLKMQRCH-AOMKIAJQSA-N	430.468	3.056	30	40	IGEB	
C[C@H]1CN(c2oc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)nc2C#N)C[C@@H](C)O1	13776958	VCIOUIBIKXBBGT-DTZGKALRSA-N	430.511	3.154	30	40	IGEB	
CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OCc1ccccc1	27551969	LOSSSFIFESMPLV-FNLSEGDXSA-N	427.482	3.061	30	40	IGEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@](Cn3cncn3)(c3ccc(F)cc3F)C2)cc1	83319132	DFWVLCJRFGIRAK-HRAATJIYSA-N	449.479	3.202	30	40	IGEB	in-vitro
N=C1S/C(=C\c2ccc(OCC(N)=O)c(Br)c2)C(=O)[C@@H]1c1nccs1	107674251	RKEBPQXIOHENKP-WRLIKSBBSA-N	438.328	3.188	30	40	IGEB	
CN1CCc2c(sc(NC(=O)CSc3n[nH]c(COc4ccccc4)n3)c2C#N)C1	408581577	IZOQJMCMPYRGNC-UHFFFAOYSA-N	440.554	3.036	30	40	IGEB	
CNC(=S)N/N=C/c1ccc(OS(=O)(=O)c2cccc3ccccc23)c(OC)c1	9234749	ZVDUZICSPKVRDS-LPYMAVHISA-N	429.523	3.044	30	40	IGEB	
Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCCCc2n[nH]c(N)c2C#N)cc1	9462451	UJIBWNDUGDRHLC-UHFFFAOYSA-N	439.523	3.446	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1	12923524	UZSMVOCQECKHDR-UHFFFAOYSA-N	442.928	3.373	30	40	IGEB	
CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1	13151448	SZLQKCPICGLHIF-COPMAWBXSA-N	427.526	3.014	30	40	IGEB	
N#Cc1c(NC(=O)c2nc(-n3cnnc3)ccc2Br)sc2c1CCCC2	21721199	DYXRUGKERAFRSC-UHFFFAOYSA-N	429.303	3.489	30	40	IGEB	
C[C@@H]1CN(C=C2C(=O)c3ccccc3C2=O)[C@H](C)CN1C=C1C(=O)c2ccccc2C1=O	100944172	FNJGSUDGSUKBGA-HZPDHXFCSA-N	426.472	3.307	30	40	IGEB	
Cc1nc(C2C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)no1	1663828179	AXFJJZFLADRBTH-AGUYFDCRSA-N	426.420	3.368	30	40	IGEB	
Cc1ccccc1/C=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1	15133646	KYQXQUXEEBMJIM-HMAPJEAMSA-N	434.460	3.114	30	40	IGEB	
CCOC(=O)[C@H]1C/C(=N/OS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)c(OC)c2C1	17063960	DJULLQZLGGXHEN-GUYLDNPGSA-N	447.509	3.247	30	40	IGEB	
Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)o1	20265425	FCASVFSUSVDWJJ-OAQYLSRUSA-N	436.464	3.245	30	40	IGEB	
COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1Br	22746259	XGRBOEHNYGXQOJ-UHFFFAOYSA-N	431.242	3.350	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(OCCC)cc2)S(C)(=O)=O)s1	225053484	AZPRUDNSCDNDPL-UHFFFAOYSA-N	442.588	3.010	30	40	IGEB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC#N)cc2)C1	260766101	JAPWTNNXKHPGJS-SFHVURJKSA-N	427.526	3.109	30	40	IGEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)C(C(=O)OC)=C1C	408896319	XUHXOKFKRDBPCP-QNGOZBTKSA-N	438.524	3.373	30	40	IGEB	
Cc1ccccc1NC(=O)COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409406919	RPVUVJJSYJBFDU-BSWISCRUSA-N	429.476	3.154	30	40	IGEB	
COc1ccc(N2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)c([N+](=O)[O-])c1	9193200	AIESCINJYVZSFX-UHFFFAOYSA-N	427.844	3.255	30	40	IGEB	
N#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)CCCCC1	12622531	SUMBZRQUAWCHIB-MRXNPFEDSA-N	426.542	3.010	30	40	IGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN([C@@H](C(=O)N2CCCC2)c2ccccc2)CC1	12898402	AWWZKGDSBAHRAG-OAQYLSRUSA-N	431.496	3.292	30	40	IGEB	
CC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O	13306207	VHSKQXBTKVYEPR-YODDIOPGSA-N	437.930	3.439	30	40	IGEB	
C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)N3CCOCC3)c2)CCOCC1	19015952	OGUXBOXOQJTRBL-UHFFFAOYSA-N	448.563	3.468	30	40	IGEB	
COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3C#N)nc2)cc1[N+](=O)[O-]	32915852	UXTPCEHSHPZICH-UHFFFAOYSA-N	426.410	3.463	30	40	IGEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(Cl)c1	2426655	BRZUBEFBSBDBEN-BRJLIKDPSA-N	432.871	3.476	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC	4194213	YOUFKGUSCCVDFA-YHJVDBJQSA-N	427.497	3.261	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	8818068	DWRKJQACMLNDAT-JBCNATCCSA-N	442.487	3.216	30	40	IGEB	
COc1cc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	9581032	XZAFSOGSPXWRSD-GLMREEGCSA-N	446.978	3.005	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1	12468694	WUQMOCJWYXPFOO-FQEVSTJZSA-N	447.447	3.285	30	40	IGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(O)c2)cc1	13451983	HNZKLFLMOJOHQN-JOCHJYFZSA-N	436.508	3.001	30	40	IGEB	
CN(C)c1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)cc1[N+](=O)[O-]	15162571	ABPLUAZGXGHWPU-UFFVCSGVSA-N	437.395	3.316	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2F)cc1OC	18199095	JXZRHFQEQXYFML-ASSNKEHSSA-N	435.459	3.432	30	40	IGEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc(OC(F)(F)F)cc2)c2ccccc21	18201235	RDBBJGJACNJIKZ-ZDUSSCGKSA-N	427.338	3.127	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(OCC)c21	100909627	UIRDCZBNMDGYLZ-DQRAZIAOSA-N	445.566	3.279	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1cccs1	100973130	VJPJYPMQIVRBAQ-NXHAUGRDSA-N	437.568	3.094	30	40	IGEB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C#N)c2)cc1	226010034	QJFLDKQTWVUWBD-UHFFFAOYSA-N	449.532	3.439	30	40	IGEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	408719974	UNFIFZOILNCBFV-HGECPXMJSA-N	447.447	3.323	30	40	IGEB	
COc1cc([C@H]2NC(=NC#N)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408731967	RGYBWUCIDVSOJB-OAQYLSRUSA-N	435.440	3.116	30	40	IGEB	
C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1	409069179	LSNPVDCVSATOCW-ZHZULCJRSA-N	438.505	3.408	30	40	IGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC#N	409282374	OIPMRFKUGYSUKV-UHFFFAOYSA-N	440.301	3.318	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nnc12	3338328	FHEWVIFDKQBYEV-KRWDZBQOSA-N	447.564	3.460	30	40	IGEB	
CCOC(=O)c1c(O)n(/N=C/c2ccc(Cl)cc2)n[n+]1CC(=O)c1ccc(Cl)cc1	33436107	ASDHWZBMAPEBSO-FOKLQQMPSA-O	448.286	3.125	30	40	IGEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	100553300	DNFWFYBJXFVCDM-HOGKFDNTSA-N	444.443	3.180	30	40	IGEB	
CC(=O)N1CCN([C@@H]2CC[C@@]3(c4ccccc4)CCN(c4ccc(C#N)cn4)[C@@H]3C2)CC1	306135200	OKQRVGTUIPLKAY-MZKUHISZSA-N	429.568	3.187	30	40	IGEB	
N#Cc1ccc(-c2ccc(/C=C3\NC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)o2)cc1	409016497	UKOAMOSGMDQMQB-ODLFYWEKSA-N	430.395	3.489	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(N(C)C)cc1	4761401	PLJHZMFDXTUSGY-MMACOIQUSA-N	440.540	3.317	30	40	IGEB	
CN(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C1(C#N)CCCCC1	9584669	XLHGQKUEJOFPNI-UHFFFAOYSA-N	444.491	3.227	30	40	IGEB	
COc1cc(-c2c(C#N)c(N)nc(SCC(=O)OC(C)C)c2C#N)cc(OC)c1OC	19851938	GFQWILMJKFPGDV-UHFFFAOYSA-N	442.497	3.144	30	40	IGEB	
CCCC(=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	22129832	YZNQMPPBWQTLFJ-DXBANJRESA-N	432.557	3.133	30	40	IGEB	
N#CCCN1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1	36357932	GTHRFKOUMKZFAW-QHCPKHFHSA-N	446.507	3.045	30	40	IGEB	
COc1ccccc1N1/C(=N\C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	102712718	CJZXTCPYFKOKRP-GOQWEPIVSA-N	444.578	3.320	30	40	IGEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1)S(=O)(=O)c1ccccc1	224377684	LDXKWYVKRAGOIE-UHFFFAOYSA-N	435.505	3.419	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224481462	AYXTUZZVJGAWOS-UHFFFAOYSA-N	434.945	3.189	30	40	IGEB	
C=CCOc1c(Cl)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408572215	QVMPVBZAMQQGHK-BPAHWYKVSA-N	443.887	3.482	30	40	IGEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1	408617023	DUDMMPWXPYJMSF-UHFFFAOYSA-N	439.331	3.419	30	40	IGEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1	9464706	SCPLHUPWRMIXPJ-OAQYLSRUSA-N	439.464	3.081	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1	11913815	SEGVUSWFTVIMEN-RDTXWAMCSA-N	449.887	3.245	30	40	IGEB	
C#CCOc1c(/C=C2/SC(=O)N(CCOC)C2=O)cc(Br)cc1OC	409201542	MENQQCYQVZOVOQ-NTEUORMPSA-N	426.288	3.152	30	40	IGEB	
N#Cc1ccsc1NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O	8745940	KBHOGZPWIQULHJ-UHFFFAOYSA-N	444.516	3.334	30	40	IGEB	
Cc1ccccc1/C=N/Nc1nc(Nc2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1	8872921	GPGBCIGGKMNRIT-HYARGMPZSA-N	434.460	3.114	30	40	IGEB	
COc1ccc(-c2csc3ncn(C[C@H](O)COc4ccc(C#N)cc4)c(=O)c23)cc1	12804871	HNLDYFCNYQPROC-KRWDZBQOSA-N	433.489	3.445	30	40	IGEB	
COc1cc(Br)c(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1O	16046398	SDEMYWYXZVSHSM-RMKNXTFCSA-N	440.315	3.310	30	40	IGEB	
CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2oc(C)c(C)c2C#N)cc1OCC	29122101	UFWXAEUWBDCRNZ-UHFFFAOYSA-N	428.489	3.075	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32506474	AOWDKYVYDJVQCT-IIZPDRCKSA-N	449.367	3.236	30	40	IGEB	
CC(C)[C@@H](CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)N(C)CCC#N)N(C)C	48333508	DMMYAJYBZZRCFL-GOSISDBHSA-N	435.421	3.472	30	40	IGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccn1	102740757	VXTZALAALSTDLS-LFVOPCPISA-N	429.904	3.117	30	40	IGEB	
C=CCOc1c(Cl)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408572218	QVMPVBZAMQQGHK-JYRDAUFZSA-N	443.887	3.482	30	40	IGEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	408801670	VEAXMAIJMQGFGD-SFQUDFHCSA-N	439.265	3.436	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1	8784623	DNKZGFRSFSJRAL-CYBMUJFWSA-N	436.497	3.077	30	40	IGEB	
C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1	11702138	AXBNLDQFADZETN-UHFFFAOYSA-N	439.537	3.051	30	40	IGEB	
C#Cc1cccc(NC(=O)CCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CCCCC)c1	12541011	CJWQHJVIFRLHFA-UHFFFAOYSA-N	449.555	3.429	30	40	IGEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1	169693429	VIYHJHRYFQEKBG-JGAQIPAXSA-N	427.497	3.347	30	40	IGEB	
COC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2C)cc1	408590047	NYOLBFSHCANVEE-FFBMYSOHSA-N	443.503	3.268	30	40	IGEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCc4ccccn4)cs3)n2)C1	585293335	FCJXXGCUVDATFB-MRXNPFEDSA-N	433.541	3.310	30	40	IGEB	
C[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	8788874	GVRNGYWCMOCWFQ-TXWPPKSRSA-N	432.561	3.272	30	40	IGEB	
CNC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O	9846387	PYVSJBYNEVRLJT-IPQBESIJSA-N	445.516	3.153	30	40	IGEB	
COc1ccc(CCNC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)cc1OC	12871654	UABYFWCFZIPIIH-MOWNWVOXSA-N	429.557	3.363	30	40	IGEB	biogenic
C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12911057	XXBCECPXFZKBEH-GOSISDBHSA-N	425.554	3.096	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccnc3)ccc2O1	13110708	QVBYWDGEQKGMRN-OPAMFIHVSA-N	444.491	3.270	30	40	IGEB	
C=CCOc1ccc(Cl)cc1-n1c(C)c(C)n2c3c(=O)n(CC=C)c(=O)n(C)c3nc12	16991522	LEUQLPSURIOYTF-UHFFFAOYSA-N	439.903	3.160	30	40	IGEB	
CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=C(\O)[C@@H](C)N1CCC2(CC1)OCCO2	82059016	WKMOITBATSCTEV-CQSZACIVSA-N	431.489	3.169	30	40	IGEB	
Cc1c(/N=N/c2ccc(S(N)(=O)=O)cc2)c(O)n(CCc2ccccc2)c(=O)c1C#N	100488120	UVROQHIDKCVRAA-OCOZRVBESA-N	437.481	3.040	30	40	IGEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2cccs2)C(C#N)(C#N)[C@@H]1c1cccs1	101028734	LHHMOIVDJSXHHH-NUEKZKHPSA-N	428.491	3.498	30	40	IGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102735186	RZOJPHISEJLLDP-LEQIOXTRSA-N	449.551	3.059	30	40	IGEB	
C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	408803110	LHJONGXLPXAKCL-LFIBNONCSA-N	443.253	3.386	30	40	IGEB	
COc1cc(/C=N/O)cc(I)c1OCc1ccc(C(=O)O)cc1	409074453	LVAIDLYZEKTCQR-QGMBQPNBSA-N	427.194	3.385	30	40	IGEB	
C=CCn1c(SCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)nc2ccc(Cl)cc2c1=O	9091883	LYIWRVITTXGCKX-UHFFFAOYSA-N	426.885	3.381	30	40	IGEB	
CCCCOC(=O)C[N+]1(CCNC(=O)COc2ccc(Cl)cc2Cl)CCCC1	9144485	LANOIMGWRURHJB-UHFFFAOYSA-O	432.368	3.442	30	40	IGEB	
Cc1cc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c(C)n1-c1ccc(F)c(Cl)c1	12522916	RBNPWDDBZLDXAF-UHFFFAOYSA-N	440.862	3.300	30	40	IGEB	
COc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1	18198966	MAFAHPUQYNPURB-NYHFZMIOSA-N	447.495	3.302	30	40	IGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1cccc([N+](=O)[O-])c1	20309181	VNOGWAOUDNBPIH-GOSISDBHSA-N	445.859	3.094	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1	102890908	NOIHRFZSKCIVKX-CBLITQMPSA-N	436.508	3.002	30	40	IGEB	
N#C[C@]1(C(N)=O)[C@H](c2cccnc2)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21	103027573	ZFYUPPFFOBSGIC-ICLZECGLSA-N	438.462	3.467	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1-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	222316216	SBRDHGUGPWVQIN-WOEQOCMXSA-N	433.420	3.250	30	40	IGEB	
Cc1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408536320	QVLKNPMRAFYTCX-AWEZNQCLSA-N	447.232	3.201	30	40	IGEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408536389	RFPFKWUTFTXDRI-AWEZNQCLSA-N	433.342	3.094	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccco1	9122164	XCJBTYAJQJGWHB-OBVHCKHUSA-N	436.512	3.389	30	40	IGEB	
COCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccc(O)cc1	9139050	ROJCSRSPTAAPQP-HZTCSPLSSA-N	438.509	3.073	30	40	IGEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/[C@@H](C)c3ccccc3)NC2=O)c([N+](=O)[O-])c1	9540279	CDAOKTCPMZLTDW-YVEFUNNKSA-N	428.470	3.281	30	40	IGEB	
COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)cc1	12417129	LOSNGPRXYPKGJF-JEBJBBSMSA-N	427.482	3.072	30	40	IGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@](CC)(c3ccc(F)cc3)C2=O)c(OC)c1	12849360	YLSZDCOXKCEXMF-DVECYGJZSA-N	442.487	3.160	30	40	IGEB	
Cc1ccc(C(=O)N2CCC[C@H](C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)C2)cc1	25081352	XHZPNCXAAQQZOG-VWLOTQADSA-N	444.579	3.453	30	40	IGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1	102738595	MPDQEUGWGUHASQ-WOOAAIBNSA-N	430.936	3.064	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(OC)cc3)o2)cc1	408783956	QYZMBLVTAMHPLA-AFUMVMLFSA-N	449.463	3.470	30	40	IGEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccc(F)cc1	409065680	ISGLLFJZKGEAIG-UHFFFAOYSA-N	426.469	3.056	30	40	IGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCC(=O)O	9033652	RLFOIGCXWCVLEV-DFRSGRCKSA-N	445.556	3.411	30	40	IGEB	biogenic
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Br)cc1F	15428358	BERGPYIWZFHIJP-UHFFFAOYSA-N	440.294	3.311	30	40	IGEB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1	19299325	DVPVROGXHYRFNO-QHCPKHFHSA-N	441.491	3.118	30	40	IGEB	
COc1ccc(/C=C2\Oc3c(CN4CCOCC4)c(O)cc(C)c3C2=O)c(OC)c1OC	20573572	AFISMJYISOAYAC-UNOMPAQXSA-N	441.480	3.175	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc3ccccc3nc2Cl)CC1	25607033	APVXJXJQQVDVFP-UHFFFAOYSA-N	426.929	3.266	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)cc1	32507179	SVSDCAUJDDLJLA-SBONIWPVSA-N	428.579	3.456	30	40	IGEB	
CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	32900381	WBBSVSQAQPGRQD-LJQANCHMSA-N	438.471	3.176	30	40	IGEB	
Cc1ccc(N2NC(=O)/C(=C\c3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1C	100076808	JVNDOABBUDCKBX-WOJGMQOQSA-N	437.459	3.451	30	40	IGEB	
O=C1C(Cl)=C(NCCOc2ccccc2)C(=O)C(Cl)=C1NCCOc1ccccc1	104156175	UZNFJLLOQMQZQE-UHFFFAOYSA-N	447.318	3.376	30	40	IGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1cccc(I)c1	408742025	UJFSNAAJBRCHJU-FVOVHSBVSA-N	449.273	3.058	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(OC)cc2)cc1	6530592	DDPCTBZJHKTRQI-FQEVSTJZSA-N	425.437	3.147	30	40	IGEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1OC	8834448	DJVVBDMTMJGURG-GOSISDBHSA-N	445.523	3.213	30	40	IGEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16740958	IUZPBOJUXOUSIR-FFAFVMMUSA-N	446.394	3.346	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)cc1	18208215	XTFCHKIMCWELSE-FQEVSTJZSA-N	444.915	3.497	30	40	IGEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1	20562087	VIYHJHRYFQEKBG-OCCRYCDCSA-N	427.497	3.347	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)c1	32502589	JIUVVTOONGDCFR-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(C)cc2)cc1	32503278	CVPOHYMHPPLYRI-SFEJASTKSA-N	428.579	3.143	30	40	IGEB	
CCOC(=O)c1[nH]c2ccc(OCC)cc2c1/N=C(\O)CN1CCC2(CC1)OCCO2	82059605	ONLPJGMXXNUEHT-UHFFFAOYSA-N	431.489	3.170	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309184	RTTLTPADKIEKHX-LPDJZZSPSA-N	444.578	3.238	30	40	IGEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101309962	PFCXRHZRLDAMSS-GGKZWNHUSA-N	432.542	3.287	30	40	IGEB	
COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1	408893547	GUJWKHKLGGQOMA-UFWORHAWSA-N	439.291	3.112	30	40	IGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	409331859	OWMKSYQCJNTRPQ-PKOBYXMFSA-N	441.601	3.490	30	40	IGEB	
COc1ccc(-c2csc3ncn(C[C@@H](O)COc4ccc(C#N)cc4)c(=O)c23)cc1	12804862	HNLDYFCNYQPROC-QGZVFWFLSA-N	433.489	3.445	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(F)c2)cc1OC	18200699	DYCIVBNLVWBJBW-QKKBWIMNSA-N	435.459	3.432	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@]12C(=O)N(CC)c1ccccc12	20676964	IHLWEECJAMKYIS-DLUDVSRJSA-N	448.475	3.048	30	40	IGEB	
Cc1nc(C#N)c(N2CCN(C(=O)CN(C)Cc3ccccc3-c3ccccc3)CC2)o1	60356483	MHURDTKACUKGFX-UHFFFAOYSA-N	429.524	3.302	30	40	IGEB	
COc1c([N+](=O)[O-])cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1[N+](=O)[O-]	408730067	FDBRHRAFZIMHDG-DNTJNYDQSA-N	429.414	3.044	30	40	IGEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1OC	409216744	LCXPJOSDAJMZOE-SXGWCWSVSA-N	436.917	3.169	30	40	IGEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NCCCN3CCCC3=O)c(C)c2cc1Cl	9306821	JJUMCNAYUBREDU-UHFFFAOYSA-N	446.931	3.381	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	9581097	HURABYDMRMGOGI-MMCXBBQTSA-N	432.542	3.450	30	40	IGEB	
Cc1[nH]c(=O)nc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)c1C#N	12623675	NQEWLAWHFDUGLP-AWEZNQCLSA-N	425.495	3.075	30	40	IGEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1	16701215	YTZXSLQXXOLYKZ-CALCHBBNSA-N	430.526	3.302	30	40	IGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccnc2)cc(OC)c1OC	18198212	ZMOCWUBOVWDSRZ-QKKBWIMNSA-N	433.468	3.115	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015350	FTUMRBPZDMLJSW-XMMPIXPASA-N	426.520	3.473	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccnn2C)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	19289149	ODEQUUXMLPJPHA-HXUWFJFHSA-N	434.565	3.478	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)CC1	25538755	LWTISULQXFPVOY-OAQYLSRUSA-N	441.528	3.462	30	40	IGEB	
O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	33652139	SWZAWSNMKFBMDG-OUKQBFOZSA-N	442.497	3.498	30	40	IGEB	
N#Cc1ccc(C[C@H](N)[C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1	71613354	XGOIPTKUYATABX-ZEQRLZLVSA-N	426.472	3.485	30	40	IGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC	409127968	IEDLLLANEFKCLO-GXDHUFHOSA-N	426.288	3.152	30	40	IGEB	
C#CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC	409304582	KGUIKZHDOXNGIH-UHFFFAOYSA-N	426.270	3.370	30	40	IGEB	
O=S(=O)(OCCOCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1083812827	BKPRVTBNBAKKII-UHFFFAOYSA-N	426.175	3.337	30	40	IGEB	
COc1ccc(-c2csc(C3=C(N)N(c4cccc(C(=O)O)c4)CC3=O)n2)cc1OC	2726108	MPGDZWKCBPEWTJ-UHFFFAOYSA-N	437.477	3.242	30	40	IGEB	
N#Cc1ccccc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	23823483	QBYIVUFWQGDXGP-UHFFFAOYSA-N	433.390	3.246	30	40	IGEB	
Cc1c2c(cc3c1O/C(=C/c1cccc(F)c1)C3=O)CN([C@@H]1CCS(=O)(=O)C1)CO2	36589965	SUDRWRUIQQBSFD-RZWALYHJSA-N	429.469	3.089	30	40	IGEB	
COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)o2)c1	39404171	VIWWFUKTPMOCQL-UHFFFAOYSA-N	448.479	3.201	30	40	IGEB	
O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21	95544248	FAMXMLGWWRDVLL-UHFFFAOYSA-N	430.913	3.395	30	40	IGEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312981	WAYHRCKPJDJPOE-SJYAKKJOSA-N	432.542	3.287	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1	102878448	VAZIDMYUWUJWBY-IUOUCKIRSA-N	436.508	3.144	30	40	IGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)ccc1O	104222178	OMWHOGXNAGTTMD-UYTDBDHRSA-N	427.413	3.018	30	40	IGEB	
O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)o1	409149314	BHVXIJWMSTXJOR-WHEZMYEVSA-N	435.392	3.084	30	40	IGEB	
Cn1nc([N+](=O)[O-])c([C@H](C#N)c2nc3ccccc3n2Cc2ccccc2)c(Cl)c1=O	9097074	LIIWCGABZOBWOF-AWEZNQCLSA-N	434.843	3.395	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32507461	DTGZUNLNPXBBPU-FBILQTODSA-N	438.933	3.323	30	40	IGEB	
CC/N=C1/S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)C(=O)N1CC	100867895	PQWWHSYYGVQRLO-PXKHIBQASA-N	437.587	3.472	30	40	IGEB	
CCOc1ccc(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)cc1	100897449	MCEZDZGCNWEVPO-FXBPSFAMSA-N	431.491	3.161	30	40	IGEB	
O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2)cc1	408890133	OJRUOIZTSSMSKE-RGVLZGJSSA-N	443.397	3.112	30	40	IGEB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(Cc1ccc(C#N)cc1)C2	1549167171	MEHAWUNZKJRKPR-XMMPIXPASA-N	442.563	3.383	30	40	IGEB	
N#Cc1c(N)n(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c2nc3ccccc3nc12	3366246	DEXAWJBVEWNLBA-UHFFFAOYSA-N	447.505	3.285	30	40	IGEB	
CNS(=O)(=O)c1ccc(/C=[N+](\[O-])[C@H]2N(Cc3ccccc3)C(=S)SC2(C)C)cc1	8951275	JFKRQKRKKFXDEQ-NLKUQUHMSA-N	449.623	3.163	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	9510444	JUCAMDKLPFKXHE-LTDXQCTPSA-N	426.972	3.246	30	40	IGEB	
C[C@H](O/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(F)c1	15392443	IANDYORAPYFZNL-ZXCVBSDHSA-N	434.399	3.087	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	32507709	LNHPHTYDUOWPGL-SFXXBHMCSA-N	430.979	3.386	30	40	IGEB	
C=CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)ccc1OC	38752963	VLANZRCYUYYPFD-UHFFFAOYSA-N	430.526	3.469	30	40	IGEB	
CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)C=C(C)C(=O)C[C@@]21C	252463697	SSFXFPCIUUFGJD-CNSORXHKSA-N	430.497	3.182	30	40	IGEB	biogenic,in-vitro
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)/C=C/c1ccccc1	409410610	YLTCCGYXHIWHIP-PCDNDKCBSA-N	442.471	3.455	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(COc3cccc(C(F)(F)F)n3)CC2)cc1	1775967718	AJCSZEJZGBHUHO-UHFFFAOYSA-N	425.432	3.452	30	40	IGEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc21	9171050	WPSXFZKOQKMIDV-UHFFFAOYSA-N	446.525	3.442	30	40	IGEB	
CCCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2cc(S(N)(=O)=O)ccc21	9545856	XEHDGVOXJRSBDI-UHFFFAOYSA-N	443.554	3.086	30	40	IGEB	
CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nc2c1	9580457	YDFZTPFLSXBHEX-UHFFFAOYSA-N	446.466	3.132	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1	11913816	SEGVUSWFTVIMEN-KDOFPFPSSA-N	449.887	3.245	30	40	IGEB	
Cc1cc(NC(=O)CCC(=O)N(C/C(O)=N/C[C@H]2CCCO2)Cc2ccc(F)cc2)no1	13150867	YCKRXJFNFSKIKB-GOSISDBHSA-N	446.479	3.005	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	13554429	RBRCKTDDZIHRQD-VMDIXPSDSA-N	428.579	3.307	30	40	IGEB	
CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)/C(=N/c2ccccc2)S1	15305185	RCHGZUJPDZLQFU-MAVBTGMRSA-N	427.526	3.362	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1)c1cc2ccccc2o1	20262860	IBKBOVKVBMQDJX-JOCHJYFZSA-N	432.476	3.343	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1)c1cc2ccccc2o1	20262863	IBKBOVKVBMQDJX-QFIPXVFZSA-N	432.476	3.343	30	40	IGEB	
O=S(=O)(c1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1)N1CCOCC1	27019145	WESUYTWBOBCJAR-KGENOOAVSA-N	428.539	3.277	30	40	IGEB	
CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1ccc(C)o1	32754860	XXHCAAHHDKIBHQ-GOSISDBHSA-N	426.498	3.435	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1	32926517	RQHFFZWXAOFAIP-UHFFFAOYSA-N	441.509	3.267	30	40	IGEB	
CCCCCCCCCCCCN(CCOCCOCCO)CCOCCOCCO	100071522	WUIKFHFMLNWBKR-UHFFFAOYSA-N	449.673	3.260	30	40	IGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	138308895	RCPKNPDCYVEQEE-CYFODOTGSA-N	447.553	3.497	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C	245228667	BOTQSSAUYJPBTM-PSGYSBPMSA-N	437.631	3.489	30	40	IGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	9086334	JOOYMSQXXGQART-QAPCUYQASA-N	427.478	3.292	30	40	IGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc([N+](=O)[O-])c4)n(C(C)C)c3nc12	9222271	GXPRTQGNMSQXIT-LHLOQNFPSA-N	442.435	3.060	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3nc4ccccc4n3CCN(CC)CC)cc2C1=O	10653038	PDMZVOPUCHFIIA-UHFFFAOYSA-N	445.523	3.412	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)n(C[C@H]2CCCO2)c1C	12683573	KDGMGMCIJGJNNV-JOCHJYFZSA-N	446.555	3.412	30	40	IGEB	
COc1cc(C2CC(=O)C(=C3OCCN3Cc3ccccc3)C(=O)C2)cc(OC)c1OC	20800832	FABMJGWAWDMFOE-UHFFFAOYSA-N	437.492	3.472	30	40	IGEB	
N#CCCn1cc(C(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c2ccccc21	22808985	YGHCUBRRVQMSOB-UHFFFAOYSA-N	428.536	3.490	30	40	IGEB	
C=CCn1c(SCC(=O)c2cc(C)n(CCC)c2C)nnc1[C@@H]1CCS(=O)(=O)C1	25207549	FRGWZLRDCQLENZ-MRXNPFEDSA-N	436.603	3.170	30	40	IGEB	
C/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	101153851	QTVWMDUVWFWBLK-CCEZHUSRSA-N	444.491	3.241	30	40	IGEB	
COc1cc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccco2)ccc1OCC#N	102898895	SOHPKHMUQRBOQR-GBXCKJPGSA-N	443.415	3.272	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	8743677	SMLARPAUGADJCB-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	9009401	AHLVLXIYEFUMGO-WAIKUNEKSA-N	449.551	3.216	30	40	IGEB	
CC(=O)Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409405596	IANADGLILGIKKX-FCIDVOKBSA-N	437.677	3.169	30	40	IGEB	
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(C)cc2)CC1	8670584	NWLCRJHSOYZHBJ-NRFANRHFSA-N	435.553	3.119	30	40	IGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9046249	ACPLLWPOMRRTRJ-MOBKVPTQSA-N	438.524	3.467	30	40	IGEB	
N#CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1	10009345	CTTGTOPNPLKCMO-HSZRJFAPSA-N	447.516	3.489	30	40	IGEB	
COc1ccc([C@H](CNC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)N2CCCC2)cc1	14066536	HYGLEWPAIDMXMV-VWLOTQADSA-N	447.583	3.231	30	40	IGEB	
N#Cc1c(COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cn2ccccc12	32871681	GFGYJFYNATXQCB-UHFFFAOYSA-N	435.461	3.239	30	40	IGEB	
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)CC2)c1	61991220	SGDNDBSJHXDOKR-FAXZPQNASA-N	440.584	3.344	30	40	IGEB	
COCCN(CCC#N)c1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-]	84133519	FBXGKLGJJJOFPW-UHFFFAOYSA-N	432.502	3.379	30	40	IGEB	
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OC	408929593	LHLHIQXOHLCGHJ-MSEWRAJFSA-N	432.283	3.230	30	40	IGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)c1	6239638	CXJUJNFIVOJWHZ-WOOAAIBNSA-N	445.855	3.254	30	40	IGEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1	9764270	FVLLYQPNOGNUCD-UHFFFAOYSA-N	448.479	3.201	30	40	IGEB	
C=CCn1c(C)nnc1SCC1=C(C(=O)OC)[C@H](c2ccccc2)NC(=O)N1C1CC1	22969047	MBTYHTUTRFDWOV-IBGZPJMESA-N	439.541	3.221	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	32634533	HRSFXQVMWYCGEP-INGRWJPNSA-N	431.377	3.097	30	40	IGEB	
Cc1cc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(C)n1-c1ccc2c(c1)OCCO2	40066864	VDZMRKPBFCIRIX-BXKMTCNYSA-N	439.512	3.465	30	40	IGEB	
N#Cc1cccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c1	67291624	YKAFQXCNIJRCJE-UHFFFAOYSA-N	449.511	3.482	30	40	IGEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C/C(=O)c1ccc(Br)cc1)C(=O)O2	100820588	OODJKOUSRRPYQV-XNTDXEJSSA-N	436.283	3.340	30	40	IGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	102169999	IUPVHIDYLXNDSG-HOGKFDNTSA-N	438.524	3.410	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	102711953	YIVKTDFKESXFNS-FBILQTODSA-N	438.933	3.323	30	40	IGEB	
O=C1C(=O)N(Cc2ccncc2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102868666	DDVVNMNKAJPVIL-HOGKFDNTSA-N	444.443	3.180	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccs1	104215307	SXWQZMLWKWISBQ-GHNGSUTGSA-N	432.929	3.155	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O	408534189	LQDAPDNYBNPCET-LLVKDONJSA-N	434.221	3.198	30	40	IGEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC)C2=O)cc1OC	409076164	YWOGOKQXJKPZTC-UKTHLTGXSA-N	443.262	3.368	30	40	IGEB	
Cc1cc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n2c(nc3ccccc32)c1C#N	6134281	TWROAXSCGPASGK-UHFFFAOYSA-N	432.505	3.356	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1	7069024	WVIQDVLEJSRBBZ-UHFFFAOYSA-N	427.570	3.044	30	40	IGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OC	8985738	TWSLEUPJDUCVJU-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
CC(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9448787	PMULJQVOEVFKBT-JGNZBCPXSA-N	444.578	3.490	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccccc2)n(Cc2ccco2)c1C	9882718	JTXLOAMYQLOGOV-UHFFFAOYSA-N	433.497	3.324	30	40	IGEB	
C=CCn1c2cc(C)sc2c2cnn(CC(=O)NCCc3ccc(OC)cc3)c(=O)c21	12142722	FHFIOJDGFYVCCV-UHFFFAOYSA-N	436.537	3.275	30	40	IGEB	
CCCCCn1/c(=N\C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3ccccc3nc21	102920651	KQGRPDFYUJLEOD-SLMZUGIISA-N	441.491	3.461	30	40	IGEB	
COc1cnc(NS(=O)(=O)c2ccc(/N=C/c3ccc(OC)c(OC)c3)cc2)nc1	6072754	AJBWTAJJSKIMQE-SRZZPIQSSA-N	428.470	3.054	30	40	IGEB	
Cc1cc(NC(=O)CCC(=O)N(C/C(O)=N/C[C@@H]2CCCO2)Cc2ccc(F)cc2)no1	8677044	YCKRXJFNFSKIKB-SFHVURJKSA-N	446.479	3.005	30	40	IGEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2sc(C)cc2c1=O	8729004	XQKIJZMSHWWGFB-UHFFFAOYSA-N	440.594	3.393	30	40	IGEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n(C)c3nc12	10328481	PIISENPQVNRDDP-UHFFFAOYSA-N	432.311	3.307	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11851614	MYVPJDXQLOMBHD-HLGQQVFSSA-N	449.529	3.172	30	40	IGEB	
CCN(C(=O)CN(C)S(=O)(=O)c1ccccc1C#N)c1nc2cc(Cl)ccc2s1	24766144	QVWWECYVVCNLQF-UHFFFAOYSA-N	448.957	3.495	30	40	IGEB	
C=CCN1N=C(SCC(=O)Nc2ccc(C(N)=O)cc2)N=C(Oc2ccccc2)[C@H]1C	57401905	VIPKGRLGDXBREN-OAHLLOKOSA-N	437.525	3.096	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC	102797305	NLLBTTSPUGNZOD-IBOXJLQUSA-N	427.438	3.083	30	40	IGEB	
Cc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2cccc(I)c2)C1=O	408537880	XXKVWLJEPKEOJB-AWEZNQCLSA-N	447.232	3.201	30	40	IGEB	
CCCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222399	ISSSBTJRQVAIRK-XAYXJRQQSA-N	441.491	3.379	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1cccc([N+](=O)[O-])c1	9302007	FHDZKCUJRQUGPO-SELCWUDQSA-N	429.498	3.420	30	40	IGEB	
C=CCn1c(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nc2sccc2c1=O	12556976	MJGIJWCNDRASNT-LBPRGKRZSA-N	449.579	3.379	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c(OC)c1	13732873	SMSMYZNLZCPXRY-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
C=CCN1CCN(C(=O)Cc2cccnc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015338	RFGHDSBBFCCHRY-RUZDIDTESA-N	440.547	3.402	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)cc1	32505588	FQKYXCOLGJJNTM-PKBLUPHSSA-N	436.505	3.117	30	40	IGEB	
O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccncc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102867100	WFULHAXYDVPAPD-HOGKFDNTSA-N	428.444	3.475	30	40	IGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(Cl)cc2)cc1	11914285	XXJXEZYAVZKITL-IEBWSBKVSA-N	445.924	3.414	30	40	IGEB	
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	13809708	TZVQMYASANSSKF-NRFANRHFSA-N	442.567	3.475	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(F)c2)cc1OC	18200701	DYCIVBNLVWBJBW-SZNDQCEHSA-N	435.459	3.432	30	40	IGEB	
C=CCn1c(SCC(=O)c2cc(C)n(CCC)c2C)nnc1[C@H]1CCS(=O)(=O)C1	25207555	FRGWZLRDCQLENZ-INIZCTEOSA-N	436.603	3.170	30	40	IGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32634998	YJVKTKYXXQYEHQ-MHXCMXBESA-N	449.367	3.236	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	35401979	XAAPLXCXSJZFAP-CYFNAFFESA-N	427.497	3.261	30	40	IGEB	
CCCN(Cc1ccc(C#N)cc1)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1N	95949134	CDXNITHMFDYTNW-UHFFFAOYSA-N	436.541	3.070	30	40	IGEB	
CCCCCCCCn1c(N/N=C(/C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C	101461202	XOUILGQIHQIWNX-MYYYXRDXSA-N	426.521	3.326	30	40	IGEB	
C=CCSc1nnc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)s1	224545420	PSGYTVFIABTBOH-UHFFFAOYSA-N	448.542	3.279	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccc(OC)c(OC)c1	9263899	AEZQNQSUZVLMCT-UHFFFAOYSA-N	432.531	3.039	30	40	IGEB	
C=CCn1c(S)nc2cc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)ccc2c1=O	12744677	DRNFPPRQWUBDJP-NRFANRHFSA-N	434.565	3.438	30	40	IGEB	
C/C=C(\C)[C@H]1C=C[C@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C(O)[C@H](C[C@](C)(O)C(=O)O)NC1=O	13369169	ZLIYAXUPOBJNFP-FOAOWSFDSA-N	445.556	3.159	30	40	IGEB	biogenic,in-vitro
COc1cccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)c1OC	13684892	CUMSFQSDWMJGMK-NRFANRHFSA-N	449.507	3.325	30	40	IGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1	13689768	PYWNYIRMLIONOY-FQEVSTJZSA-N	436.443	3.094	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015279	LIGSUAXGOOOPDP-HSZRJFAPSA-N	426.520	3.473	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C	101310012	BGHJBKNYFRFPBZ-YQUZGRDASA-N	444.578	3.156	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	102596360	RBRCKTDDZIHRQD-SBONIWPVSA-N	428.579	3.307	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)OC	408783944	QXHFYYAILUDBBU-DEDYPNTBSA-N	448.475	3.250	30	40	IGEB	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@H]21	2332316	FROGISDDCMUVBR-KHUIQGCPSA-N	447.447	3.243	30	40	IGEB	
COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1ccncc1	3348464	ZIELXBKKKUSPPT-UHFFFAOYSA-N	440.554	3.139	30	40	IGEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	20309879	SNWTYXLDFVWVFR-HXUWFJFHSA-N	439.468	3.057	30	40	IGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F	36391979	CQWORSRRUZFUSZ-QFIPXVFZSA-N	449.507	3.412	30	40	IGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)o1	95190720	JWEDXTFCUFSIMF-OAQYLSRUSA-N	449.463	3.224	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC	102712964	JLOLCEPGXOIBSX-MRJHHRETSA-N	425.481	3.470	30	40	IGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	138575966	XIUBFOXEKKWPSD-PAXLWEDBSA-N	441.524	3.188	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2F)c([N+](=O)[O-])c1	409409532	WEISUWIWANWREA-LATRNWQMSA-N	435.411	3.454	30	40	IGEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCN3CCOCC3)c(=N)c1[C@H]2c1ccccc1	2407570	YXVYNPZRYKLAAC-NRFANRHFSA-N	448.567	3.252	30	40	IGEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cnn1-c1ccccc1	9275666	MEHNLUFNFXEUTA-OAQYLSRUSA-N	434.496	3.304	30	40	IGEB	
Cc1ccc(/N=C(\N)NC2=N[C@H](CC(=O)Nc3ccccc3C(F)(F)F)C(O)=N2)cc1	22607469	BSBCNNNMCBGVEY-OAHLLOKOSA-N	432.406	3.273	30	40	IGEB	
C#CCN(Cc1cccc(C)n1)c1nc(CN2CCOCC2)nc2sc3c(c12)CCC3	72302506	OWGBAHUILKLAEY-UHFFFAOYSA-N	433.581	3.355	30	40	IGEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1	408627909	RJQIVVGKOLWXHW-UHFFFAOYSA-N	439.331	3.419	30	40	IGEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C1=O	409129684	VXKHFWTUOAFGRU-VXIUPONVSA-N	425.510	3.159	30	40	IGEB	
CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(-c3ccc(OC)cc3)c(C#N)c(=O)n12	1016884	ZTMROIOSYYWYHI-UHFFFAOYSA-N	449.854	3.258	30	40	IGEB	
N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)c1	5433642	VQODBMXULWIHIL-ONCXSQPRSA-N	449.492	3.272	30	40	IGEB	biogenic,in-vitro
Cn1c(=O)c2c(nc(NN=C3CCCCCC3)n2Cc2ccccc2Cl)n(C)c1=O	9457624	PZEJRDAOIXLPBX-UHFFFAOYSA-N	428.924	3.258	30	40	IGEB	
C=CCn1c(C)nnc1SCC(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1	12982511	XGKMZPLFPLOKEQ-UHFFFAOYSA-N	428.558	3.264	30	40	IGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(OC(C)C)cc1	13690991	GKCLZLQTUDBWFU-OAQYLSRUSA-N	440.544	3.344	30	40	IGEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(Cl)c1)C1=C(N2)c2ccccc2C1=O	17028431	HCDREEOXJUVYLF-MRXNPFEDSA-N	435.867	3.001	30	40	IGEB	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)[C@H]1c1cccc([N+](=O)[O-])c1	19923909	DZYNDFAGIGOXCH-IBGZPJMESA-N	432.498	3.465	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1)S(=O)(=O)c1ccccc1	224474316	RZWSRFLYNBURAN-UHFFFAOYSA-N	449.532	3.415	30	40	IGEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C	13524947	XQFRDODOAOHERT-DQJAXYLJSA-N	449.507	3.494	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccs1	16741542	MCKSJNKOYSIDFR-HXUWFJFHSA-N	442.537	3.439	30	40	IGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c1	21915862	KLVFLKWFUDIZOK-UHFFFAOYSA-N	425.510	3.312	30	40	IGEB	
Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1	48366214	GLLRDBXXJVDMLS-UHFFFAOYSA-N	429.487	3.144	30	40	IGEB	
Cc1ccc(N2C(=O)/C(=C/N/N=C3\C(=O)N(C)c4ccccc43)c3ccccc3C2=O)cc1	105773148	HIYKAXVQNNVBHV-NIJJLINLSA-N	436.471	3.493	30	40	IGEB	
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(CC#N)cc2)c(Cl)c1Cl	224624046	PANKHTAFNQNHST-UHFFFAOYSA-N	429.281	3.348	30	40	IGEB	
COc1ccc(CCC(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)cc1OCc1ccccc1	225681852	BTDOCHIDESCEKM-UHFFFAOYSA-N	443.503	3.352	30	40	IGEB	
C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2303163	KUDDSVKBRHBZEG-IBGZPJMESA-N	430.487	3.005	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)cc1	9270618	ZBODQABTDIIJRY-PGVNHDJNSA-N	432.524	3.243	30	40	IGEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)C[C@@H](C)O1	11691969	SZHYPULPFJGEHA-QEEYODRMSA-N	440.500	3.421	30	40	IGEB	
COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccco2)c(O)c1	12490978	HOIZBPWQXUCYHW-VAWYXSNFSA-N	440.496	3.210	30	40	IGEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1	26117830	YUPHFJOPYBYWBX-UHFFFAOYSA-N	448.566	3.247	30	40	IGEB	
C=CCn1c(SCc2nc3ccccc3n2C(F)F)nnc1[C@@H]1CCS(=O)(=O)C1	32901657	OUXSSMCSFMVLCR-GFCCVEGCSA-N	439.513	3.403	30	40	IGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F	33936483	WLEWLUMILDYFEY-MJWYBRSISA-N	445.487	3.018	30	40	IGEB	
C#CCOC(=O)/C=C/c1cc(I)c(OCc2cccnc2)c(OC)c1	226337576	QTSLRMUAVPCVSA-VOTSOKGWSA-N	449.244	3.463	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	251936181	RYVCUHKWXFSFHT-LCHWMHPFSA-N	449.367	3.236	30	40	IGEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc21	9171188	SCGFSNUTDKMRGI-UHFFFAOYSA-N	444.509	3.196	30	40	IGEB	
Cc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)cc1	20219543	VWBUMPRGVYBDBO-NRFANRHFSA-N	432.524	3.399	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)c1	32502922	FZWOLPGDACTWRM-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
CC(C)(C)n1c(NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)nc2ccccc21	58310397	LOVHPDDMWVXUOR-UHFFFAOYSA-N	425.514	3.236	30	40	IGEB	
N#C[C@H](c1ccccc1)[C@@H]1CCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1	72305316	ITQDBEGMFYSHLZ-MOPGFXCFSA-N	433.480	3.393	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306119	OWBYZUAUCLBKAD-XWGOGYMWSA-N	438.933	3.323	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	102519072	HZZWMBFYLUYZRJ-NHFXJNLRSA-N	440.452	3.370	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC	102799100	JWHNWBDRFLJBQY-JBCNATCCSA-N	441.480	3.089	30	40	IGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Br)c1OC	408919415	XNNZRMFBZRLCLG-PNZLXGSGSA-N	445.313	3.243	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1	8744057	RSTZUWNORQNJEP-YDJIHCHBSA-N	426.900	3.094	30	40	IGEB	
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c(C)c1	16098446	CQAXZXQNFJBBGN-UHFFFAOYSA-N	435.571	3.355	30	40	IGEB	
Cn1c(/C(C#N)=c2\s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)nc2ccccc21	33665371	CRVWKWNQFUBACZ-OTKMYCFOSA-N	440.553	3.399	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100895824	FANYPLFQUVIVOA-LRWZUSMTSA-N	449.529	3.172	30	40	IGEB	
CN(C)c1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	408534849	MQUKFLLSKDVQBH-MRXNPFEDSA-N	429.274	3.117	30	40	IGEB	
COc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408744034	YHEMJSYZDCNSBL-IXJMWADBSA-N	432.299	3.224	30	40	IGEB	
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1OC	408859286	NWPWHKRNHHEPLX-RGVLZGJSSA-N	443.294	3.474	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cccc2C)cc1	32505730	BRFIPQLPJQRVHD-WEIAAZMQSA-N	428.579	3.456	30	40	IGEB	
CCN(CCCNc1nc2ccccc2nc1[C@H](C#N)C(=O)OC)C(=O)OC(C)(C)C	32913356	OZKABBGUTADYDG-HNNXBMFYSA-N	427.505	3.469	30	40	IGEB	
C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC)cc1)N1c3ccccc3C(C)=C[C@@H]21	101232459	ZLOWCUJLNZQMBH-GSPCLOLRSA-N	428.488	3.339	30	40	IGEB	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)C1=O	6194078	ZAKSPQUYXNJMQL-YIRPMMGJSA-N	434.492	3.293	30	40	IGEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3)nnc1[C@@H]1COc2ccccc2O1	9365050	QLSMIYKLFLSHQV-FQEVSTJZSA-N	448.504	3.446	30	40	IGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	9556977	VVROYQCSKGVOGZ-SANMLTNESA-N	446.503	3.297	30	40	IGEB	
COc1cc(-c2nc3n(n2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N3)cc(OC)c1OC	16943783	AXOIFKDVGOKCQS-FQEVSTJZSA-N	433.468	3.388	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)cc1Cl	102521072	JJMQJRVZTFUNFU-LFVOPCPISA-N	432.879	3.471	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC)c1	409275675	LEIBKZSRDRNNPD-UHFFFAOYSA-N	444.285	3.155	30	40	IGEB	
CCOCCCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O	13135131	JBEYVENYABCJIJ-UHFFFAOYSA-N	428.558	3.258	30	40	IGEB	
C[C@H](OC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(C#N)c1	21414771	IZGIQXOZBDEBNN-HNNXBMFYSA-N	446.463	3.304	30	40	IGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccc(O)cc3)ccc2O1	35023413	DAOSJZIPIYEFIR-DVXDUOKCSA-N	435.476	3.473	30	40	IGEB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2ccccc2C)c1	58306446	ACLUAXJMFMADST-HXUWFJFHSA-N	449.459	3.447	30	40	IGEB	
CCCCCn1/c(=N\C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3ccccc3nc21	102920553	KTXJSJKNYMBHHL-SLMZUGIISA-N	441.491	3.461	30	40	IGEB	
CC1(C)CC(=O)[C@@H]([C@H](c2ccccc2OCC#N)[C@H]2C(=O)CC(C)(C)C[C@H]2O)[C@H](O)C1	408812216	CSISCWPDOKANKQ-RUSSTMTCSA-N	427.541	3.405	30	40	IGEB	
Cc1ccc(S(=O)(=O)Oc2cccc(/C=N/NS(=O)(=O)c3ccccc3)c2)cc1	408889265	BHMQYUACKAWJSO-RCCKNPSSSA-N	430.507	3.075	30	40	IGEB	
C=CCn1c(SCC(=O)NCc2ccc(C(=O)O)cc2)nnc1-c1ccc(F)cc1	3440536	CKRQBIDDNQLTMU-UHFFFAOYSA-N	426.473	3.377	30	40	IGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cccnc2)cc1	9359210	MZYKNMLDBXRPBO-MOBKVPTQSA-N	435.524	3.410	30	40	IGEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cc(C)ccc3C)NC2=O)c([N+](=O)[O-])c1	9540265	PNYMRQNDQSFZGO-KRWDZBQOSA-N	428.470	3.468	30	40	IGEB	
N#Cc1c(N2CCN(CC(=O)NCc3ccco3)CC2)nc(-c2ccccc2)c2c1CCC2	13610047	MEMNBGVQIQRWMJ-UHFFFAOYSA-N	441.535	3.140	30	40	IGEB	
COCc1c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)oc2ccccc12	35388216	PTBUWAJUTFJFDG-UHFFFAOYSA-N	427.482	3.302	30	40	IGEB	
COC(=O)/C(=C\Nc1cc(-c2ccc(OC)cc2)sc1C(N)=O)C(=O)C(F)(F)F	100038313	BALGFECLSVIDMV-FLIBITNWSA-N	428.388	3.123	30	40	IGEB	
C=CCOc1ccc(NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1	222364791	LYCPKRLVNWEZEK-UHFFFAOYSA-N	433.486	3.345	30	40	IGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC	225725443	VOQKJVDEVOBXAZ-UHFFFAOYSA-N	431.539	3.190	30	40	IGEB	
CCCc1cc(-c2nc(C)c(/C(C)=N/NC3=NC(=O)[C@@H](CC(=O)O)S3)s2)ccn1	13607552	OLPNFBZWAHORCC-YTRQYYDFSA-N	431.543	3.252	30	40	IGEB	
C/N=C(/SC)N1CC[C@]23C=C[C@H](O)C[C@H]2Oc2c(OC)cc(Br)c(c23)C1	39293224	VLBCODYIXAKSOE-WECBCRJNSA-N	439.375	3.332	30	40	IGEB	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cccc(OCc2ccc(F)cc2)c1	84715031	ILIBPDODKPHDEG-KRWDZBQOSA-N	431.471	3.417	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301841	AXOZANKPYIDMKI-RRQHQGNBSA-N	448.997	3.488	30	40	IGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1	102508022	ACRPLEYOAMINFS-HOGKFDNTSA-N	438.524	3.467	30	40	IGEB	
COc1ccc2c(c1OC)[C@@]13CCN(C)[C@H](C2)[C@@]12C=CC(=O)[C@@H]3c1c(OC)ccc(OC)c12	103835927	DQTBOURYFPQWFJ-CYPYXQILSA-N	447.531	3.393	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	222643827	HLCMWZGOEOFNPB-UHFFFAOYSA-N	443.569	3.350	30	40	IGEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	3100692	SSTKNDXRYKEYRM-FQEVSTJZSA-N	428.441	3.309	30	40	IGEB	
COC(=O)c1ccc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2Cc2cccnc2)cc1	8993149	FREIGVDRXMZPBC-DEDYPNTBSA-N	434.473	3.297	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	9187478	DVKWCCFZAXRHPU-NCUQJHPUSA-N	432.542	3.450	30	40	IGEB	
C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9665014	GZTXSLPHCCZARY-OLZOCXBDSA-N	432.575	3.173	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O	10334437	JZNNISKDKDYUBP-QGZVFWFLSA-N	429.542	3.012	30	40	IGEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@@H](C(=O)C(C)(C)C)[C@@H]2C1=O	13692778	MDZHGXRGYUZIAU-BSDSXHPESA-N	443.341	3.436	30	40	IGEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21	101055924	OTXPMJJLGZAGGL-MQINBFPNSA-N	443.388	3.077	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccncc1	102875659	PFRUIBXDGRBZJJ-GHNGSUTGSA-N	428.558	3.309	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1Cl	102879752	JDEDNGIVKAVBJS-LFVOPCPISA-N	429.904	3.117	30	40	IGEB	
N#Cc1ccc(NC[C@@H]2CC[C@@]3(COCCN(C(=O)Cc4cccc(Cl)c4)C3)O2)nc1	306144982	ZTXHERDUOCBSMW-NZQKXSOJSA-N	440.931	3.038	30	40	IGEB	
CCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OCC	4478050	UUTHMFAKBGIULV-XQNSMLJCSA-N	425.537	3.315	30	40	IGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC	9186454	LOIIZOFEJSIEBL-HOGKFDNTSA-N	438.524	3.386	30	40	IGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)o1	16215036	MLKNKHINKTYLMY-RWNGXKJBSA-N	433.420	3.395	30	40	IGEB	
Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/c2ccccc2)c(=O)n1-c1ccccc1	16779054	GNFMJYVOLFUTIA-LUCPSQSUSA-N	437.524	3.349	30	40	IGEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O	18219680	BQOYBULEUYLESN-INIZCTEOSA-N	435.867	3.001	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC	33936492	YTSGDNAVUVXJEX-CFSSXQINSA-N	427.497	3.261	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	102698534	VRQVENFYQRODFU-HDLZPDMHSA-N	446.569	3.446	30	40	IGEB	
COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC)c1	102803035	QWASJLLCNRRWOT-KRWDZBQOSA-N	431.448	3.444	30	40	IGEB	
COc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1ccccc1C#N	1098737	IHVBPIRZFWNIAH-GIDUJCDVSA-N	428.242	3.089	30	40	IGEB	
Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	2251924	ZPGGJDLIYZZABD-MUFRIFMGSA-N	435.491	3.416	30	40	IGEB	
C=CCn1c(N2CCN(C(=O)CSC(C)C)CC2)nc2sc3c(c2c1=O)CCCC3	12388941	IAEDFBUURPGXOR-UHFFFAOYSA-N	446.642	3.313	30	40	IGEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2	13138290	KHNCWBACSXRLJU-INIZCTEOSA-N	429.904	3.037	30	40	IGEB	
N#Cc1c(N)nc(SCC(=O)Nc2ccc(Br)cn2)c(C#N)c1C1CC1	13577372	KVTLAPKGYPNQAH-UHFFFAOYSA-N	429.303	3.173	30	40	IGEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NCCCN3CCOCC3)c(C)c2cc1Cl	13609925	HKVVMHYQBYYGET-UHFFFAOYSA-N	448.947	3.091	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Br)cc1	20219573	SDKGNKZDPIOIML-GOSISDBHSA-N	444.329	3.374	30	40	IGEB	
C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)c1	20307953	BORUXUNCXGUDMT-QHCPKHFHSA-N	446.503	3.235	30	40	IGEB	
CC(C)(C)c1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1	32736602	UCXAHVFXDVXRHF-UHFFFAOYSA-N	428.510	3.216	30	40	IGEB	
CC[C@@H]1Oc2cc([C@@H](C)NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)ccc2NC1=O	84735433	CMKJGWSBLVHJJC-XCLFUZPHSA-N	446.511	3.137	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1Cl	102541853	GLYIHIGMVUINKA-WOOAAIBNSA-N	432.879	3.471	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(F)c2)/C1=C(\O)c1cccs1	102874455	XZOVSWMDIRCMAT-LFVOPCPISA-N	430.501	3.031	30	40	IGEB	
COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225638412	SMYUXNPSRKLCKT-JTAQYXEDSA-N	445.537	3.406	30	40	IGEB	
O=C(O)c1cc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Cl	408742014	OVDKAYOPUSXUCU-OOMAIKSQSA-N	436.276	3.458	30	40	IGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O[C@@H](C)CC	409405021	FWARDMOIIXMLDQ-GTZSGAPKSA-N	427.457	3.312	30	40	IGEB	
CCc1nc2c(c(=O)n1CCOC)c1nc3ccccc3nc1n2/N=C/c1ccccc1	8836081	MWDZNJUSLVLKSY-MFKUBSTISA-N	426.480	3.385	30	40	IGEB	
O=C1CCCC2=C1[C@@H](c1ccc(-c3nc4ccccc4s3)o1)c1c([nH]c(=O)[nH]c1=O)N2	9910255	YEQDANLNZBGUIH-QGZVFWFLSA-N	432.461	3.497	30	40	IGEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1	12564411	IPNNPZKMXCJELS-UHFFFAOYSA-N	448.353	3.265	30	40	IGEB	
C=CCOc1ccc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1OC	13099458	HAWPCCYOZMUVIC-MRXNPFEDSA-N	437.496	3.096	30	40	IGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccncc2)cc(OC)c1OC	18198583	QGNRJRTYUAOBNI-DJJJIMSYSA-N	448.479	3.494	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1	20065564	ZHXHAEMJOUEVBO-HXUWFJFHSA-N	444.890	3.390	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccccc1F	20310113	ORMSREJYUWICBH-NRFANRHFSA-N	442.487	3.460	30	40	IGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	32634542	ISSPUGAKZFMAQC-QJGXAYKQSA-N	431.377	3.241	30	40	IGEB	
O=S(=O)(/N=C(\O)CCCn1cc(Br)cn1)c1ccc(F)c2ncccc12	58157903	HJJSZVMIXSPXCN-UHFFFAOYSA-N	441.282	3.459	30	40	IGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1	102495757	ZQZAKGYQLUHMCJ-QOJBNDRUSA-N	438.915	3.279	30	40	IGEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c([N+](=O)[O-])c1	105637660	CFBLAGKBUCHZFI-GIDUJCDVSA-N	426.139	3.325	30	40	IGEB	
C=CCN(c1ccc(C(=O)NCc2ccc(OCC)c(OCC)c2)cc1)S(C)(=O)=O	218389044	VOFMIQHLZZOEDZ-UHFFFAOYSA-N	432.542	3.366	30	40	IGEB	
COc1ccc(C2=NN(C(=O)CC#N)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1	408563586	OYIODFKTIWUYPT-CYBMUJFWSA-N	427.276	3.067	30	40	IGEB	
COC(=O)c1c(C)nc(O)nc1SCC(=O)N(CCC#N)c1ccc(Cl)c(C)c1	514734114	GFVLTXSDOXOKHI-UHFFFAOYSA-N	434.905	3.278	30	40	IGEB	
O=C(C[C@H]1S/C(=N\N=C\c2ccccc2O)NC1=O)c1ccc(Br)cc1	1454367	RJCXLBYBKPNTED-OVEPSTSESA-N	432.299	3.349	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1ccc(F)cc1	9042502	FZWHAQWMIDIABD-WOOAAIBNSA-N	430.501	3.031	30	40	IGEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)CC2)cc1	29122372	CPMXEMFWBJOSEX-UHFFFAOYSA-N	432.524	3.356	30	40	IGEB	
CC(=C/c1ccccc1)/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	33678859	WTWZEYINLQEGLQ-DTYMOMKHSA-N	430.486	3.117	30	40	IGEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2C)cc1	100260523	OQVZEGFLLRONGP-QDGHFPKDSA-N	426.450	3.170	30	40	IGEB	
C=C1[C@@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@]5([C@@H](OC(C)=O)CC[C@@]4(C)CN(CC)[C@H]15)[C@@H]3CC2=O	100765240	UWFHTWFQCDQGKI-RKFZQWMASA-N	441.568	3.142	30	40	IGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)c1	102519587	NTRPKEYPKMGWGV-HOGKFDNTSA-N	438.524	3.386	30	40	IGEB	
COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1	409293085	GYYFNQBRHFIYHY-GFCCVEGCSA-N	444.285	3.290	30	40	IGEB	
Cn1c([C@@H](C#N)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)nc2ccccc21	5981444	AVFZXEQZNCBPIC-KRWDZBQOSA-N	441.468	3.441	30	40	IGEB	
N#Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1	13120975	YCUBQGJRPYYUFT-UHFFFAOYSA-N	429.432	3.234	30	40	IGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1OC	18030785	MGIYTZWSQVRRQJ-JEBJBBSMSA-N	427.482	3.374	30	40	IGEB	
C=CCn1c(SCCC(=O)NC(=O)NC2CCCC2)nc2sc3c(c2c1=O)CCC3	24923361	AFPIAJQLTZNKJZ-UHFFFAOYSA-N	446.598	3.383	30	40	IGEB	
Cc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c(C)n1-c1ccc(Br)cc1	33498996	NKCLVLBBZOEKPB-UPWAIKHBSA-N	449.330	3.253	30	40	IGEB	
N#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1cccc(Cl)c1)OCO3	35311943	DDIWFLWXQQOGAJ-UHFFFAOYSA-N	444.900	3.269	30	40	IGEB	
Cc1c(/N=C/c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	100269285	DGTMTTMJOAEWFX-WSDLNYQXSA-N	449.496	3.423	30	40	IGEB	
COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccc(OC)c(OC)c3)cc2)nn1	100690554	AAVBSIRPYCPSPR-FYJGNVAPSA-N	428.470	3.054	30	40	IGEB	
N#Cc1c(N)nc2c(c1-c1cc(I)c(O)c([N+](=O)[O-])c1)CCCC2	408977770	FMRNTZOAPLZVDT-UHFFFAOYSA-N	436.209	3.300	30	40	IGEB	
N=C(N/N=C/c1cccs1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	18141313	QAAFWTVWOCRMTO-PFHXIJNMSA-N	437.344	3.434	30	40	IGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc([N+](=O)[O-])cc1	20133656	OPQZHMUXENLHQT-HXUWFJFHSA-N	435.436	3.481	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccncc1	20392049	DQJLRRZEGMXMMY-HXUWFJFHSA-N	441.915	3.036	30	40	IGEB	
C=CCc1cc(CNC(=O)c2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cc(OC)c1OC	65064140	SUEPNBCQUIRGKB-CALCHBBNSA-N	425.529	3.371	30	40	IGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102528333	FBVWHDNWDWUEBX-HOGKFDNTSA-N	447.491	3.412	30	40	IGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)cc1OC	409216607	JUZOGWVXKHELIQ-UNOMPAQXSA-N	430.526	3.389	30	40	IGEB	
COc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccccc1C	409263745	NZIDGCKZLLWEGN-OCKHKDLRSA-N	440.237	3.434	30	40	IGEB	
COCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12	2254228	MWOIFWINSMMGLC-CCVNUDIWSA-N	441.495	3.297	30	40	IGEB	
O=c1c2[nH]c3ccc(Br)cc3c2nc(O)n1/N=C/c1ccc([N+](=O)[O-])cc1	2310673	LOEZBDQSHHWWSN-UFWORHAWSA-N	428.202	3.136	30	40	IGEB	
COc1ccc(C(=O)NC(=S)Nc2cccc(C#N)c2)cc1I	8722766	PDFKXWKRYKJTSF-UHFFFAOYSA-N	437.262	3.298	30	40	IGEB	
Cc1c(C#N)c(NC(=O)CSc2nncn2-c2ccccc2)n(C[C@H]2CCCO2)c1C	9546881	SHHKKCNANGEDOO-GOSISDBHSA-N	436.541	3.467	30	40	IGEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1	10524284	BFZVRNKJHPUIGL-AWNIVKPZSA-N	426.444	3.044	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N(Cc2ccccc2F)C2CC2)CC1	12763750	MMHGIPWWTQHCCO-UHFFFAOYSA-N	441.528	3.289	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccn(C)n2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	19290956	BIVWYWDDCXVKEY-FQEVSTJZSA-N	434.565	3.478	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1	20025509	BSPDAPBHVDEQSV-HXUWFJFHSA-N	426.900	3.251	30	40	IGEB	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1sc2c(c1C#N)CCCC2	33404444	MLFPKMZXUYZQAB-GOSISDBHSA-N	429.567	3.214	30	40	IGEB	
Cc1ccc(CN2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301965	JSMWVRKBZLIRQP-ANUZPMASSA-N	428.579	3.143	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101305722	NAJFRVJBQFTDIR-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NCCO)C2=O)cc1	102845471	WGJIROOKYHXEQT-IBGZPJMESA-N	427.526	3.110	30	40	IGEB	
N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3N3CCCN23)cc1	103014755	UQQUYRAXIADSOM-GUDVDZBRSA-N	427.291	3.401	30	40	IGEB	
N#Cc1ccccc1COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409405484	HHKHLPRRFFDISA-YKTUVVHCSA-N	442.431	3.186	30	40	IGEB	
COc1ccccc1CNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC#N)N2C1=O	2967346	DKIWQSGELAWETE-GOSISDBHSA-N	447.520	3.007	30	40	IGEB	
Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1	8721491	BZIKEBJCDXJHIC-MRXNPFEDSA-N	444.582	3.474	30	40	IGEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc21	9166926	FNBIZVFPEIDQGX-UHFFFAOYSA-N	444.509	3.196	30	40	IGEB	
O=S(=O)(N[C@@H]1CCCC[C@@H]1Sc1nncn1/N=C/c1ccco1)c1ccccc1	9494409	GNGGUYSRZRUWKK-UGGMNAPNSA-N	431.543	3.135	30	40	IGEB	
CC[C@@H](C)N(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCS(=O)(=O)C1	10278777	OZWNJJHHYNUFTL-UTKZUKDTSA-N	426.538	3.418	30	40	IGEB	
C[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12913018	NFIGAZFMUVCSTK-OAHLLOKOSA-N	429.567	3.166	30	40	IGEB	
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1-c1ccncc1	13118144	SLAFOAJGZKVXFS-HNNXBMFYSA-N	434.525	3.382	30	40	IGEB	
C=CCn1c(SCC(=O)NC2=NN(c3ccccc3)C(=O)C2)nnc1-c1cccs1	19797007	VHWKPFAGJKQILH-UHFFFAOYSA-N	438.538	3.151	30	40	IGEB	
N#Cc1ccc(CN2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)cc1	22918835	LGHKHHFWJNHVSJ-UHFFFAOYSA-N	428.330	3.410	30	40	IGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1C	102504857	UWQMRMFEVZNIGW-PGVNHDJNSA-N	445.475	3.435	30	40	IGEB	
Cc1c(/N=C(\C#N)c2nnc(NC(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C	103635227	CRXLPVDEDYEWRS-JJIBRWJFSA-N	443.492	3.233	30	40	IGEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c1	223872005	XSNFYRVRMFFCDQ-UHFFFAOYSA-N	444.553	3.317	30	40	IGEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C(C)=C[C@H]3[C@@H]2C1=O	253529946	ZLOWCUJLNZQMBH-MLCQCVOFSA-N	428.488	3.339	30	40	IGEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)NCc1ccc2c(c1)OCO2)OCCO3	1355019	DJELCZIAPYZCIX-UHFFFAOYSA-N	435.461	3.015	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	32634517	NEMMQWXSRBLPTH-SFXXBHMCSA-N	430.979	3.386	30	40	IGEB	
C=CCn1/c(=N/C(=O)c2cccc(OCCCC)c2)sc2cc(S(N)(=O)=O)ccc21	100874767	NENDPXUUZZMFBU-LNVKXUELSA-N	445.566	3.456	30	40	IGEB	
CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	102563101	RFJSBMCTTBNEQH-WOOAAIBNSA-N	429.538	3.476	30	40	IGEB	
N#Cc1c(NC(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)sc2c1CCCC2	409369207	HYSPPGCRLYGUAF-UHFFFAOYSA-N	444.310	3.429	30	40	IGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1	8767401	QSFKARLJXMYNRC-HSZRJFAPSA-N	448.519	3.162	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(O)c3)ccc2O1	9313143	DFWZAZBAQUKKKJ-QRQCRPRQSA-N	436.508	3.246	30	40	IGEB	
CCn1c(SCc2cccc(C#N)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9647084	BGCNDHKAYMGCRI-UHFFFAOYSA-N	442.566	3.241	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1	11913808	ZIUPZKZIILUHHU-AEFFLSMTSA-N	449.887	3.245	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@]12C(=O)N(CCC(C)C)c1ccccc12	14608312	HKANUNAWJJONJQ-BZQUYTCOSA-N	438.524	3.334	30	40	IGEB	
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@@H]6[C@H]34)CC2)c1	100744337	BWCCPKOGNYJWSN-MWHIZEFSSA-N	440.584	3.343	30	40	IGEB	
Cc1ccc(NC(=O)COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	409401274	AXVDDEZLQZKDLQ-HTUUBCJYSA-N	429.476	3.154	30	40	IGEB	
CS(=O)(=O)N[C@@H]1c2cccc3cccc(c23)[C@@H]1Sc1nncn1/N=C/c1ccco1	4326841	OTYHPEOCRWDJCG-YMQCEMJTSA-N	439.522	3.344	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1OC	4454158	COWAPAUNJGZORY-CFSSXQINSA-N	427.497	3.260	30	40	IGEB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(/N=C(\O)c2cccc([N+](=O)[O-])c2)s1	20486277	ACNMDXXBEJJSEJ-NSHDSACASA-N	445.482	3.223	30	40	IGEB	
CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc1OC	33762612	UHZWHNFUINKGNZ-WMUKTUJZSA-N	447.538	3.469	30	40	IGEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101309961	PFCXRHZRLDAMSS-LEZRNDCRSA-N	432.542	3.287	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1	409350309	XXQBFGFDTKRHBP-UHFFFAOYSA-N	425.489	3.264	30	40	IGEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)CC)cc1)S(C)(=O)=O	409410824	QRCVNIZQIJXLJS-INIZCTEOSA-N	429.542	3.419	30	40	IGEB	
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	2388798	DGKBSGNZKHUJRC-AFUMVMLFSA-N	428.477	3.277	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cc(OC)c(OC)c(OC)c1	8987968	UPRYRKUHEYLXGP-LJQANCHMSA-N	445.468	3.229	30	40	IGEB	biogenic
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)C1	9234036	DLELIECLGFUSOE-MRXNPFEDSA-N	441.915	3.321	30	40	IGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccnc3)oc12	9275740	OWSRAMOFTZJPGC-YDJIHCHBSA-N	435.480	3.210	30	40	IGEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc(Br)c(Br)s1	9961105	JOZIVLCYOUDXIC-CYBMUJFWSA-N	438.141	3.484	30	40	IGEB	
C=CCn1c(SCc2coc(-c3cccc(F)c3)n2)nnc1[C@H]1CCS(=O)(=O)C1	26112993	RTQXFVRJYMRRKB-AWEZNQCLSA-N	434.518	3.453	30	40	IGEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1	33834306	XIUBFOXEKKWPSD-MFMILTCTSA-N	441.524	3.188	30	40	IGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)o1	100935165	MLKNKHINKTYLMY-RLTYIAFISA-N	433.420	3.395	30	40	IGEB	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1cccc(C#N)c1	222776275	LYQOPCQCZHXRCM-UHFFFAOYSA-N	435.505	3.363	30	40	IGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OCC	408935917	IWNRAKQEHZKRDV-SFQUDFHCSA-N	436.420	3.015	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1F	409409920	XUTFWJGEIWNSKM-MFRYECHYSA-N	435.411	3.454	30	40	IGEB	
CCOCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N	12421250	HXDJEQWABCAYNH-UHFFFAOYSA-N	432.546	3.472	30	40	IGEB	
CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N[C@H](C)c3ccc(C#N)cc3)cc(C(C)C)nc21	26133083	YWANTBTZBUBLME-OAHLLOKOSA-N	433.512	3.227	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1	32508296	POPDJEMRZWDLME-SBONIWPVSA-N	428.579	3.456	30	40	IGEB	
Cc1cc(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)n1-c1ccc2c(c1)OCCO2	40066860	VDZMRKPBFCIRIX-XDHUDOTRSA-N	439.512	3.465	30	40	IGEB	
C#Cc1cccc(NC(=O)CNC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)c1	40151965	LTSKZZGUFLEBQF-UHFFFAOYSA-N	438.549	3.126	30	40	IGEB	
COCc1nn2c(ncc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccc(Cl)cc1	40397831	SRHQDCDRYBVKRP-INIZCTEOSA-N	444.900	3.067	30	40	IGEB	
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2cnccn2)CC1	257260926	LFBUWSNFUSLSJE-UHFFFAOYSA-N	441.535	3.306	30	40	IGEB	
COC(=O)c1ccc(Cl)c(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1	408762598	LFVXLTARECQQCI-ISNLTARASA-N	429.885	3.201	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)c1	9045280	FUGYWBNWUWFTEJ-YDJIHCHBSA-N	444.915	3.341	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1	9243221	YRWXATBJALZJBK-OAQYLSRUSA-N	441.480	3.327	30	40	IGEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	9261460	MPFXYGDRTOFWAY-UHFFFAOYSA-N	433.581	3.496	30	40	IGEB	
C=C(C)CN(CC)C(=O)COC(=O)c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1	10787314	DXNPLANZWZDFBE-UHFFFAOYSA-N	440.496	3.294	30	40	IGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c(C)n1	13688909	GMCGGDWOPOFUAA-HXUWFJFHSA-N	435.459	3.098	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1	17139136	COQGASPDYZXHKP-HXUWFJFHSA-N	427.453	3.024	30	40	IGEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CCCO2)C1	19015764	HOYMOKRURSTTSR-BVAGGSTKSA-N	433.552	3.381	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	101315620	MGTNOYDBZMEPFS-ZLLPPBQPSA-N	436.477	3.233	30	40	IGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102735184	RZOJPHISEJLLDP-XTNNDJGYSA-N	449.551	3.059	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1cc2ccccc2o1	102928912	DWQVIMANPAJEEF-NHFXJNLRSA-N	438.505	3.248	30	40	IGEB	
COC(=O)[C@@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409405514	ODDPZAZYDZDODU-HTJBVVOSSA-N	437.279	3.075	30	40	IGEB	
O=C(COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)cc1	409406186	QCIVQDRIQVJHOE-WWLNLUSPSA-N	449.894	3.499	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(OC)cc3)S2)cc1	662256	GZNYEJVGPRLRJY-IPVOUAOMSA-N	441.509	3.462	30	40	IGEB	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCCS/C1=N\c1ccccc1	9689708	NNKUIBOETULJOR-UXDFZSADSA-N	443.594	3.416	30	40	IGEB	
CN(CC(=O)N[C@H]1CCSc2ccc(Cl)cc21)S(=O)(=O)c1ccc(C#N)cc1	24969959	QDCNIJMEUWMUSL-KRWDZBQOSA-N	435.958	3.185	30	40	IGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100975425	MXEAISILEQONES-MBOBHEEDSA-N	431.539	3.032	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	101303964	XSALPOSTKRJCBU-LNQCCUSDSA-N	434.970	3.180	30	40	IGEB	
C=CCN(Cc1ccc(C(=O)N2CCN(CC)CC2)cc1)S(=O)(=O)c1ccc(C)cc1	224479490	QXXLJKQQYBZEEI-UHFFFAOYSA-N	441.597	3.150	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(O)c(Br)c1	254747291	WRJYOOWISZVTJC-WTTBSCSTSA-N	440.091	3.058	30	40	IGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1	9452693	RVFJTAGKELLEKQ-JGNZBCPXSA-N	442.562	3.277	30	40	IGEB	
CCOC(=O)c1sc(NC(=O)CCCS(=O)(=O)Cc2ccccc2)c(C#N)c1C	10688417	COFZMLLAMFUULN-UHFFFAOYSA-N	434.539	3.439	30	40	IGEB	
N#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)CCCCC1	12622528	SUMBZRQUAWCHIB-INIZCTEOSA-N	426.542	3.010	30	40	IGEB	
N#C[C@](NC(=S)Nc1cccc(Cl)c1)(C(N)=O)C(=S)Nc1cccc(Cl)c1	36615017	PQOHOMWOTOOMJM-KRWDZBQOSA-N	438.365	3.467	30	40	IGEB	
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	48356125	YRUMYSHRDKVNMH-OAQYLSRUSA-N	427.426	3.402	30	40	IGEB	
N#Cc1ccc(NC(=O)CNc2cc(N3CCCS3(=O)=O)ccc2Cl)cc1Cl	72312428	CAWZNJVJJUFJMI-UHFFFAOYSA-N	439.324	3.456	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314713	POIAHPXMURGOAB-YMYHBSLRSA-N	432.542	3.368	30	40	IGEB	
CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCOC	102699961	QTTUFOQFYGBRSV-MRJHHRETSA-N	425.481	3.470	30	40	IGEB	
COc1cc(/C=N/N2C(=O)[C@H](C)SC2=S)ccc1OCC(=O)Nc1ccccc1	2798496	SSMIDYRHBWOPEA-PUFAJPFRSA-N	429.523	3.295	30	40	IGEB	
CCCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9185312	JLJVZRJTPJZJTE-SGWCAAJKSA-N	426.480	3.156	30	40	IGEB	
COc1ccc([C@@H](CNC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)N2CCCC2)cc1	14066533	HYGLEWPAIDMXMV-RUZDIDTESA-N	447.583	3.231	30	40	IGEB	
Cc1cc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)ccc1Br	16741039	UKCZSPGUSQBVOM-IAOFPLEJSA-N	431.377	3.015	30	40	IGEB	
Cc1sc(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)nc1-c1ccc(F)cc1	24764240	QUWRQPBDDVVOFU-UHFFFAOYSA-N	444.513	3.389	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)cc2)cc1	102798300	XNMQMBMGZPIJFE-GHNGSUTGSA-N	437.477	3.490	30	40	IGEB	
Cc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccccc3I)C2=O)c1	408530283	DVAXVHFWHSDHES-CYBMUJFWSA-N	447.232	3.201	30	40	IGEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1)Nc1cccc(F)c1	409350872	WBTPGOMHQRRRLQ-UHFFFAOYSA-N	432.411	3.141	30	40	IGEB	
C=CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409359496	OOCCKLDGIZGGLG-UHFFFAOYSA-N	447.232	3.154	30	40	IGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)ccc1OC)C2=O	20533267	VMBYINBEINVDGS-HMAPJEAMSA-N	443.496	3.120	30	40	IGEB	
N#C[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)NC12CCCC2	95483269	GBYPIHNNMMYBDO-QFIPXVFZSA-N	427.552	3.332	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300534	WJBPHUWCJZLMQO-ZWTLYLSISA-N	438.933	3.323	30	40	IGEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1cccs1	102896047	ZLNHEOYMXPWMHO-IBOXJLQUSA-N	442.320	3.486	30	40	IGEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)nnc1-c1ccco1	408582047	LKFXGHSYWIIUOA-UHFFFAOYSA-N	428.543	3.210	30	40	IGEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21	1889278	LUSOPEZTOTWWFJ-HNENSFHCSA-N	435.436	3.427	30	40	IGEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2C1=O	3646364	AHORLBIVCZAJRA-GOSISDBHSA-N	429.476	3.047	30	40	IGEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)COc2ccc(C(=O)c3ccccc3)cc2)n1	9244963	AQDDVNAKIZUVHN-LJQANCHMSA-N	434.473	3.481	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	11907170	HURABYDMRMGOGI-NPWLIUPYSA-N	432.542	3.450	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	34092384	GVKBWSBLZJJGMG-UQIDSAAFSA-N	440.540	3.319	30	40	IGEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1cc(=O)[nH]c2ccccc12	89866616	SNJJAXLQSRODFQ-UHFFFAOYSA-N	438.509	3.031	30	40	IGEB	
Cc1cccc(C)c1-n1c(=C(C#N)C#N)s/c(=C\c2ccc(Cl)c([N+](=O)[O-])c2)c1=O	95950381	UXGMRYQRODEDBA-NVMNQCDNSA-N	436.880	3.104	30	40	IGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)c1	101313510	RGJMVOIOSLTJAC-HOGKFDNTSA-N	436.508	3.243	30	40	IGEB	
Cc1cc(S(=O)(=O)N2CCC[C@H](C(=O)N=C3C=CC(=C(O)O)C=C3)C2)ccc1Cl	409416045	WENRNZQURKRLTF-HNNXBMFYSA-N	436.917	3.470	30	40	IGEB	
CC(C)(C)c1ccc(/C=N/OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	14074997	IXZZTPUPNYOJEC-XQNSMLJCSA-N	430.526	3.196	30	40	IGEB	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O	20467021	GBRRLDPHSOKEMI-XWGHHAAHSA-N	440.588	3.011	30	40	IGEB	biogenic,in-vitro
CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)N(C)Cc1ccccc1	40061730	IRLDTLCOVBLSFG-UHFFFAOYSA-N	425.304	3.475	30	40	IGEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccnc1	170196679	OYBXCDBPMUWHMA-IBGZPJMESA-N	425.441	3.383	30	40	IGEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(OC)cc2)o1	2797457	VFRZCSWCJVIQCZ-HXUWFJFHSA-N	425.437	3.331	30	40	IGEB	
CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC)CC1	4082746	HFXCPHGCEJCQFE-KRWDZBQOSA-N	431.496	3.135	30	40	IGEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OC)cc1	6155976	VPEGEPUSSKTPJV-IFMALSPDSA-N	443.521	3.386	30	40	IGEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCOC	8867337	UTEPMJNWKSFDBE-SANMLTNESA-N	444.487	3.288	30	40	IGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(OC)cc1	9580008	WHNGNLWKJZALHV-FNWSHLARSA-N	441.509	3.462	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccc(F)cc1	20171877	ZUQPFIZLUYKDEK-NRFANRHFSA-N	442.462	3.265	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)cc1	32507415	SHODAQAMXGKQLU-RRQHQGNBSA-N	432.542	3.287	30	40	IGEB	
CCN(CC)S(=O)(=O)c1cc(N/N=C(\C(C)=O)C(=O)OCc2ccccc2)ccc1C	102949508	GNLAVDSCRTWWOV-DARPEHSRSA-N	445.541	3.126	30	40	IGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)ccc1OCC#N	409210855	LSLDYBTWPCIPFZ-WQRHYEAKSA-N	431.514	3.279	30	40	IGEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(CN4CCCC4)c3)cnc12	9087091	RYJRGSLJJCYMIZ-LGJNPRDNSA-N	431.496	3.373	30	40	IGEB	
CN(c1ccc(-c2csc(NC(=O)COc3ccc(C#N)cc3)n2)cc1)S(C)(=O)=O	9670375	VJESPGCIVLWBHT-UHFFFAOYSA-N	442.522	3.095	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	13557675	VRQVENFYQRODFU-FHXNKAKFSA-N	446.569	3.446	30	40	IGEB	
Cc1cc(C(F)(F)F)n2ncc(/C(N)=N\OC(=O)c3cc(F)c(F)cc3Cl)c2n1	13644936	XYJZLMHNPGTIGG-UHFFFAOYSA-N	433.724	3.465	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O	20063171	VLVURQWTQXDALW-UHFFFAOYSA-N	447.516	3.417	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100975382	MYVPJDXQLOMBHD-OLRQPGBRSA-N	449.529	3.172	30	40	IGEB	
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	250510218	AQKDHSBWQZARKV-WFBHWFDJSA-N	427.298	3.401	30	40	IGEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1	409199056	GWRTWACMZLWXNX-XGICHPGQSA-N	432.392	3.280	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](COc2ncccc2C(F)(F)F)C1	1775971335	MZSBRKOJVBDGFS-AWEZNQCLSA-N	425.432	3.452	30	40	IGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O	791513	GDLQFODUNAWIBP-BUXKBTBVSA-N	431.872	3.403	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc1	9008091	JGCQOUZRZXVLQY-AYWGPLOBSA-N	444.535	3.472	30	40	IGEB	
C/C(=N\OCc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1N)c1ccccc1	9089626	XUEUPYAUCNBQMY-LQKURTRISA-N	427.464	3.303	30	40	IGEB	
CC1(C)Cc2cccc(OCC(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c2O1	12925105	FPYODXIVKPVKPZ-UHFFFAOYSA-N	426.444	3.408	30	40	IGEB	
C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1	13678909	WIDARJKJZATOGJ-QGZVFWFLSA-N	430.526	3.299	30	40	IGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C	16740990	RQWLZMKERICUPH-BAEHRGANSA-N	445.404	3.467	30	40	IGEB	
COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1CCCN1CCOCC1	20101261	IYRZNZRLXUESER-FQEVSTJZSA-N	442.537	3.057	30	40	IGEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	28725954	IVZBOPLBAAXYCB-UHFFFAOYSA-N	441.296	3.284	30	40	IGEB	
O=C(c1ccccc1)N1CCN(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	95117256	YKUUIQUNZPNCGG-NRFANRHFSA-N	441.531	3.255	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cccc(C)c21	100893282	UDASVZVVIBXGRH-FCQUAONHSA-N	439.562	3.170	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@]12C(=O)N(C)c1ccccc12	102896964	NVMLOAXZUYEHEM-IFDPLDCXSA-N	446.459	3.022	30	40	IGEB	
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218102153	NGYYHPALEMLBEG-WOIUINJBSA-N	431.510	3.097	30	40	IGEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1	408704645	QUVRFTRSWAYJSA-UHFFFAOYSA-N	432.498	3.165	30	40	IGEB	
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S1	408864298	YJTVEJNYOOYFBO-ZDLGFXPLSA-N	428.466	3.367	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NCCc1ccccc1	409338834	BWIHGYWTYONEIT-UHFFFAOYSA-N	449.580	3.154	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(O)c1	20309699	OFWFQBGUTVTLLK-HXUWFJFHSA-N	428.460	3.070	30	40	IGEB	
C=CCO[C@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H](OCc2ccccc2)[C@@H]1NC(C)=O	44699094	WZVLJDUAASSUFR-IJEZIDCYSA-N	439.508	3.118	30	40	IGEB	in-vitro
C#CCOc1ccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1OC	72392959	ZTNFGOBLTUYRMP-HXUWFJFHSA-N	430.508	3.232	30	40	IGEB	
N#Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1	3360418	PFECFRGYLVAMPN-OAQYLSRUSA-N	435.480	3.452	30	40	IGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1OC	9068943	BIFULKWLSFJNHG-WOOAAIBNSA-N	430.526	3.139	30	40	IGEB	
C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S1)c1ccc(Cl)cc1	9088311	KQYUIQYFSKEKQW-JKHIYUEESA-N	444.900	3.379	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9353883	XCDHVEINFQISHX-ZHHPLPSFSA-N	446.503	3.495	30	40	IGEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	9446750	ZFVGUCVRBQWITA-RKRZTECPSA-N	438.933	3.323	30	40	IGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2c[nH]c3ccc(Br)cc23)cc1[N+](=O)[O-]	13382139	OQJCGZXUVSFNJV-DJKKODMXSA-N	437.275	3.459	30	40	IGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)n1	13689594	SMVFXPAAXRTNQQ-LJQANCHMSA-N	428.920	3.277	30	40	IGEB	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1	16699494	CFBIPPBJOXPHOZ-UHFFFAOYSA-N	431.525	3.483	30	40	IGEB	
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(/N=C(\O)CN3CCC4(CC3)OCCO4)c12	82059167	ZDSIZVDVCOPSMS-UHFFFAOYSA-N	445.516	3.099	30	40	IGEB	
CCCCCCCN1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S	96021901	OVERZQKJDZXKMV-PEZBUJJGSA-N	446.598	3.270	30	40	IGEB	
COc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCc1ccccc1	408730162	ODGDWGRKAGLHRH-WGARJPEWSA-N	437.475	3.486	30	40	IGEB	
N#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(F)c2)C1=O	408911654	BFIJACCCGBMNAO-OQLLNIDSSA-N	444.216	3.157	30	40	IGEB	
O=C(O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409402049	CUOUOIHEFXVQFH-UHFFFAOYSA-N	444.403	3.317	30	40	IGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc(OCC)c1O	665550	CETFHMMEJYDZHD-FOWTUZBSSA-N	438.505	3.359	30	40	IGEB	
N#Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1	3260665	DYKSDBJGFBLEAW-JOCHJYFZSA-N	435.480	3.452	30	40	IGEB	
O=C(C[C@@H]1S/C(=N\N=C2CCCC2)NC1=O)Nc1ccc(Br)cc1F	8386166	WBBICWKJNIXTMC-ZDUSSCGKSA-N	427.299	3.434	30	40	IGEB	
C[C@H](OC(=O)c1cccc(I)c1)C(=O)NC1(C#N)CCCCC1	10716332	FWAVJBBGQAHLSZ-LBPRGKRZSA-N	426.254	3.179	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11859587	RHNOZQFJMQYBFV-WXVFVKJXSA-N	431.539	3.032	30	40	IGEB	
CN(C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)[C@@H](c1ccccc1)c1ccccn1	40135118	PTHSRXXNZDSQJG-QFIPXVFZSA-N	434.521	3.135	30	40	IGEB	
Cc1ccc(C)c(S(=O)(=O)N/N=C2\C(O)=Nc3c(Br)cc(F)cc32)c1	45331076	VTXLRNDZWIBIIK-UHFFFAOYSA-N	426.267	3.489	30	40	IGEB	
CCN(CC)S(=O)(=O)c1cc(/C(O)=N/c2nc(-c3ccncc3)n[nH]2)ccc1Cl	58054410	UTEYBMHTLCGCHT-UHFFFAOYSA-N	434.909	3.187	30	40	IGEB	
C#CCn1/c(=N\C(=O)c2cc(-c3ccccc3)on2)sc2cc(S(C)(=O)=O)ccc21	100875959	KENLWXIXIZWPPW-QURGRASLSA-N	437.502	3.136	30	40	IGEB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1/N=C/c1ccc(Br)cc1	102934916	YFXYMVFWVDRCKL-DEDYPNTBSA-N	439.331	3.229	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)cc2C1=O	3568611	YXZNGYMWDHSVSP-UHFFFAOYSA-N	447.447	3.212	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)nnc12	9120779	JRXRLPQYNYVGGM-HNNXBMFYSA-N	436.541	3.053	30	40	IGEB	
COc1c2c(cc3c1[C@H](C#CCOc1ccc4ccc(=O)oc4c1)[N+](C)(C)CC3)OCO2	12894759	FUFHEHOKQGEYGJ-IBGZPJMESA-N	434.468	3.286	30	40	IGEB	biogenic
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	13809709	TZVQMYASANSSKF-OAQYLSRUSA-N	442.567	3.475	30	40	IGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccccc1CS(=O)(=O)NC(C)C	14249198	IWNWIICDLVOHJY-UHFFFAOYSA-N	440.525	3.008	30	40	IGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	15894445	XWWZNORSVQBVRM-VMDIXPSDSA-N	442.562	3.123	30	40	IGEB	
C=CCOC(=O)N[C@@H]1C[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	44559993	DSGCPQRUOSTFEF-QVKFZJNVSA-N	436.464	3.375	30	40	IGEB	
C=CCN1C(=O)N/C(=C/c2cc(OCC)c(O)c(Br)c2Br)C1=O	409140667	HNVNFZDWORTPNC-RMKNXTFCSA-N	446.095	3.395	30	40	IGEB	
COC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	2204279	JKTOJTBFEPICCX-PTGBLXJZSA-N	427.486	3.190	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1	9068008	WVUVWUXQUMLQNS-HXUWFJFHSA-N	442.537	3.057	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCCc2ccccc21	9095847	XGNBOASLHUPBHM-UHFFFAOYSA-N	437.525	3.059	30	40	IGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1	9140641	IPEGIKFAJKMYDK-CPNJWEJPSA-N	435.462	3.370	30	40	IGEB	
O=C(C[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc([N+](=O)[O-])c1	9320587	KEESIKBAIGUFBP-IXJMWADBSA-N	431.861	3.199	30	40	IGEB	
C[C@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)Nc1cccc(C#N)c1	9669723	CDYSVZVBCFGNJE-NSHDSACASA-N	443.330	3.412	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc(C)c(C)c3C#N)CC2)cc1	10337688	RONXDYKEQHCMBQ-UHFFFAOYSA-N	433.555	3.285	30	40	IGEB	
CCN(Cc1cc(Br)ccc1O)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	78947481	AWURAQOVQLIBSI-UHFFFAOYSA-N	432.318	3.313	30	40	IGEB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC	409175479	ZNRBEMWAGNDIRO-VXLYETTFSA-N	438.461	3.355	30	40	IGEB	
N#C[C@@]1(C(N)=O)[C@@H](c2ccncc2)[C@H](C(=O)c2ccccc2)N2c3ccc(F)cc3C=C[C@@H]21	12375861	NWJZFSKIYHAFQR-VUMQFKOGSA-N	438.462	3.467	30	40	IGEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(F)cc4)nc3C#N)CC2)cc1OC	12418303	ZNBZNKCCCPTMJS-UHFFFAOYSA-N	436.443	3.332	30	40	IGEB	
C=CCc1ccccc1OC[C@H](O)Cn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O	12862569	ZIPUEFDPQAMGIU-OAQYLSRUSA-N	430.508	3.367	30	40	IGEB	
CC(C)CN(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@@H]1CCS(=O)(=O)C1	13114428	FLPYXPNBKYTQSX-OAQYLSRUSA-N	426.538	3.276	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(F)c2)cc1OC	18200697	DYCIVBNLVWBJBW-SPLOXXLWSA-N	435.459	3.432	30	40	IGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N(CCc2ccccc2)Cc2ccncc2)cc1	58218320	ZHPHAFQDFKCCLU-UHFFFAOYSA-N	435.549	3.431	30	40	IGEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(Br)cc2)cc1	224741159	XLJSJQBNMDPLOH-UHFFFAOYSA-N	426.288	3.294	30	40	IGEB	
CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c(C#N)c1C	408583971	YZWLIRSSJQEYDL-UHFFFAOYSA-N	430.505	3.005	30	40	IGEB	
C=CCOc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409401578	BKEZTTHPBLOQEQ-MGBSGCIJSA-N	431.286	3.164	30	40	IGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c1C	9234712	WIPYDOWXUHKMNA-GOSISDBHSA-N	445.541	3.010	30	40	IGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1	13684884	GSAPDUCSWSJTGI-LJQANCHMSA-N	430.936	3.220	30	40	IGEB	
N#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1ccc(Cl)cc1)OCO3	35311916	PGHCLPFHCVBCFH-UHFFFAOYSA-N	444.900	3.269	30	40	IGEB	
C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(OCC#N)c2)C1=O	40145467	LILSWQZMSPNWHQ-XMMPIXPASA-N	428.448	3.148	30	40	IGEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@H]1CCCN12	100201828	GJGMEQXVOWSZFX-NAZDKBRTSA-N	447.922	3.352	30	40	IGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	101315623	MGTNOYDBZMEPFS-PXHRADQGSA-N	436.477	3.233	30	40	IGEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccco1	102546956	SWZKQZPITQIYSF-IBOXJLQUSA-N	426.252	3.017	30	40	IGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccncc3)ccc2O1	102606009	MEZILQQFCOEEBK-JZFJIDBXSA-N	444.491	3.114	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OCC)cc3)c2C)C(=O)NC1=S	408903658	VPEWDXSNWDFGAD-CPNJWEJPSA-N	437.521	3.084	30	40	IGEB	
COC(=O)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c1	409073796	TUVYWEPFNXLFIM-BYFAHHBGSA-N	426.450	3.170	30	40	IGEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nnnn1-c1ccc(Cl)cc1	3445365	OWKYFHNCWZXXFP-UHFFFAOYSA-N	428.905	3.363	30	40	IGEB	
C=CCN1CCN(C(=O)c2sccc2N(C)S(=O)(=O)c2c(C)cc(C)cc2C)CC1	49004180	NHAUNPOGIFTFTK-UHFFFAOYSA-N	447.626	3.442	30	40	IGEB	
O=C(C#Cc1ccc2c(c1)OCO2)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2	79110685	GSYLGRYAAYYJCJ-UHFFFAOYSA-N	442.427	3.064	30	40	IGEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(OCC#N)ccc4ccccc34)C2=O)o1	107882552	VLKKSSCZDXAMQB-PDGQHHTCSA-N	431.404	3.215	30	40	IGEB	
N=C1S/C(=C\c2ccc(OCC(N)=O)c(Br)c2)C(=O)[C@H]1c1nccs1	138246667	RKEBPQXIOHENKP-RTFIEPDPSA-N	438.328	3.188	30	40	IGEB	
C=CCN1CCC(NC(=O)N2CCOC[C@@H]2c2c(C)nn(Cc3ccccc3)c2C)CC1	508488026	KHSKGMXRPMVEHK-HSZRJFAPSA-N	437.588	3.282	30	40	IGEB	
COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)c1OC	22607065	ATSDFFSWAHCRML-GOSISDBHSA-N	436.512	3.342	30	40	IGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)CC1	32969366	OBFLVLGTSHLGEU-UHFFFAOYSA-N	443.956	3.166	30	40	IGEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCC#N)n2[C@@H](C)COC)c1	36209509	XPCPMGICFHOQQL-HNNXBMFYSA-N	437.591	3.189	30	40	IGEB	
C=CCN(c1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1)S(C)(=O)=O	44871662	AWKUIBSDPUURTC-UHFFFAOYSA-N	427.570	3.164	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(OC)c1	102739062	YFCIIWIXMDBEEJ-LFVOPCPISA-N	430.526	3.139	30	40	IGEB	
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C(O)[C@H](C[C@@](C)(O)C(=O)O)NC1=O	253389726	ZLIYAXUPOBJNFP-XFLRRHKPSA-N	445.556	3.159	30	40	IGEB	biogenic,in-vitro
Oc1cc(O)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I	409038408	VFXXUIPMKOXAHQ-OQOIWIOPSA-N	446.060	3.416	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1	409404493	DFBHQHDZJJSPGO-SNHGZMDHSA-N	435.411	3.454	30	40	IGEB	
C(#CCN1CCN(c2ccccn2)CC1)COC1CCN(c2nc3ccccc3o2)CC1	1889229426	AAVDTDBEXMQYEP-UHFFFAOYSA-N	431.540	3.034	30	40	IGEB	
C=CCn1c(N)c(C(=O)NCCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc21	2296124	GWFHRRBSEAQOEQ-UHFFFAOYSA-N	431.496	3.342	30	40	IGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1	8836736	OJPOKESGMMNQLV-FQEVSTJZSA-N	438.915	3.436	30	40	IGEB	
CCCn1c(=O)c2ccccc2n2c(SCC(=O)[C@H](C#N)c3nc(C)cs3)nnc12	9634042	WQNHFVSDTPFPKB-AWEZNQCLSA-N	438.538	3.188	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	13556137	YIVKTDFKESXFNS-AWBIDYJKSA-N	438.933	3.323	30	40	IGEB	
C=CCn1c(SCC(=O)N[C@H](c2ccccc2)c2nccn2C)nnc1-c1ccco1	21556788	GMDAKFMLMPSUQE-LJQANCHMSA-N	434.525	3.456	30	40	IGEB	
CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)C1	26468204	FPZBOXNKMUJSGV-LJQANCHMSA-N	440.519	3.378	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C	101313052	ALDJFRQPXJVOAL-NSARFRHESA-N	444.578	3.156	30	40	IGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1	101317553	RVFJTAGKELLEKQ-ANUZPMASSA-N	442.562	3.277	30	40	IGEB	
N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1S	102982344	TXLWGCKNUAZOLH-UHFFFAOYSA-N	442.909	3.133	30	40	IGEB	
COC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1C	408589544	LTEAENJJDHARKV-JNVMQLBYSA-N	431.492	3.412	30	40	IGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)ccc2OC)C1=O	409077741	GQIHKCFJOPYHAI-LCYFTJDESA-N	440.315	3.415	30	40	IGEB	
COc1cccc(/C=N\N2C(=O)CSC2=S)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409339166	SLNGNXZVHGCLEI-LSCVHKIXSA-N	448.438	3.498	30	40	IGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1	409358918	MSRALZMAZBJFRS-UHFFFAOYSA-N	433.380	3.088	30	40	IGEB	
COc1ccc(/C=C2\Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C2=O)c(OC)c1	9234061	DXYVEYQOLJEIOH-NDENLUEZSA-N	425.437	3.459	30	40	IGEB	
CN1/C(=C\C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)C(C)(C)c2ccccc21	32666374	ZTUPMSSGSBYUPI-GLISRPLSSA-N	431.492	3.097	30	40	IGEB	
C=CCNC(=O)c1cccc(S(=O)(=O)Nc2cc(F)ccc2Sc2nccn2C)c1	72275470	XBQNKCVBPUUIAY-UHFFFAOYSA-N	446.529	3.427	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101305703	COTYHFAOSADDKW-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1	102169995	IUPVHIDYLXNDSG-MOBKVPTQSA-N	438.524	3.410	30	40	IGEB	
COc1ccccc1N1CCN(C[C@@H]2C(=O)O[C@@]34[C@H]5O[C@]5(C)CC[C@@H]3[C@H](C)CC[C@H]24)CC1	103554175	SRNHEUPEANGIAG-ILZIZDJYSA-N	440.584	3.343	30	40	IGEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OCC)c1OC	205874044	DKUSLVAZVIGAOA-QGOAFFKASA-N	430.526	3.481	30	40	IGEB	
C=CCN(c1ccc(C(=O)N(C)[C@@H]2CCCC[C@H]2O)cc1)S(=O)(=O)c1ccccc1	224377999	JQBZRMQUJATRHV-FGZHOGPDSA-N	428.554	3.443	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1	9015294	BOLUAHJTTSXMQB-QRQCRPRQSA-N	436.508	3.159	30	40	IGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1	9510402	UFXQPBCUOJFEMX-CQABLMBNSA-N	438.880	3.370	30	40	IGEB	
CN(CC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)S(=O)(=O)c1ccc(C#N)cc1	12890359	ZPZQCFAMSSKOKK-XMMPIXPASA-N	445.544	3.353	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	13571823	ZRGIXEWYGWIAHE-NCUQJHPUSA-N	448.997	3.222	30	40	IGEB	
CN(C)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15894517	LXPASGDRIXDLRW-ZPTLURPKSA-N	435.615	3.324	30	40	IGEB	
CCOC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccn2)C2=C1C(=O)CC(C)(C)C2	17364044	KYWBNGMXGUKDQG-LJQANCHMSA-N	425.407	3.114	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	102598223	HURABYDMRMGOGI-SJYAKKJOSA-N	432.542	3.450	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1	102876298	LZOCGVFNTKVOSD-YDJIHCHBSA-N	444.890	3.233	30	40	IGEB	
N#CCOc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409407917	WBBKPXHJEWDQJE-LWWSYDQCSA-N	434.677	3.146	30	40	IGEB	
O=C(O)COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccnc2)cc1	8846466	KPEYDTZZKRDUDS-NRFANRHFSA-N	430.416	3.328	30	40	IGEB	
N#Cc1ccc(CSCC(=O)N2CCNC(=O)[C@H]2c2ccccc2Br)cc1	95453525	URQMEZADNQTRBP-LJQANCHMSA-N	444.354	3.254	30	40	IGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100918778	XDWDMEAYSFKOGD-OLRQPGBRSA-N	447.513	3.029	30	40	IGEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/C=C/c4ccccc4)c(=O)n32)cc1	408730953	WWZWKNAIVGBJTR-IWRLURQQSA-N	430.529	3.498	30	40	IGEB	
N#C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCCCC1	2301202	DGKKUGHJMXGHCC-QGZVFWFLSA-N	429.480	3.272	30	40	IGEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)c1	6244716	SKGFNBKGBMGYCH-OEAKJJBVSA-N	448.487	3.423	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)NC)cc1	16689822	VVVSOZKNGDDILA-UHFFFAOYSA-N	447.582	3.340	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32507576	NKOGVINBCWFULR-YUUQMUSKSA-N	436.477	3.233	30	40	IGEB	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@H](CON=C2c3ccccc3-c3ccccc32)O1	95117285	UMTPZADKZOVKPR-QGZVFWFLSA-N	448.500	3.052	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(OC)c3)S2)cc1	100216532	POXDQLKYMPONKU-RWUVGJFLSA-N	441.509	3.462	30	40	IGEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102880291	LBSLSBWCSDPCHZ-ZHHPLPSFSA-N	449.551	3.349	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)s1	224941192	ZVGFYHZAIKWDOK-UHFFFAOYSA-N	432.980	3.183	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	408533032	JCCFWOPHUMHFIT-CQSZACIVSA-N	430.258	3.368	30	40	IGEB	
C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OC	409077061	CXQIDETWTGWEAM-PTNGSMBKSA-N	449.912	3.318	30	40	IGEB	
N#C[C@@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1cccc(Cl)c1	2414526	JNLMQMVXSPHMQK-SFHVURJKSA-N	428.901	3.158	30	40	IGEB	
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)nnc1-c1ccncc1	3385733	QJSIKPCSCWYGEU-UHFFFAOYSA-N	436.541	3.024	30	40	IGEB	
COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@]2(C#N)C(N)=O)cc1	9209654	MIOABYCDAMJFBS-FBROZUCGSA-N	430.508	3.162	30	40	IGEB	
C=CCN(CC(=O)N(C)Cc1ccc(OC)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1	12907764	JWMJUJWPXZMLCT-UHFFFAOYSA-N	440.924	3.323	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	13557280	ZTRTTYJMSJAMGC-NPWLIUPYSA-N	448.997	3.222	30	40	IGEB	
N#CCc1ccc(OC[C@@H](O)Cn2c(CNC(=O)c3ccccc3)nc3ccccc32)cc1	14289417	VSWMFULSZGXKDR-NRFANRHFSA-N	440.503	3.472	30	40	IGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1	18125446	FBKGVTOGKHEETE-LINNUKDLSA-N	441.509	3.462	30	40	IGEB	
N#Cc1cccnc1N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1	32072369	KQQNMKNWEDTYBC-GOSISDBHSA-N	440.301	3.145	30	40	IGEB	
C=CCOc1ccc(/C=C2/C(=O)NN(c3cccc(Br)c3)C2=O)cc1OC	32099501	HQEQWISLJSLFDA-YBEGLDIGSA-N	429.270	3.484	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1[C@@H](C)Oc1ccccc1	32604165	QDWXGAZMDHUBGQ-OAHLLOKOSA-N	437.525	3.434	30	40	IGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1	36037533	VXHDNWGFOLWMBG-KYNGSXCRSA-N	438.505	3.077	30	40	IGEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/n2cnnc2SCc2ccccc2)CC1	59489954	XQDWQKJTWOLIBF-OEAKJJBVSA-N	437.529	3.113	30	40	IGEB	
CCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=NO	252621841	NHWVARIWZZAHTI-UHFFFAOYSA-N	429.345	3.148	30	40	IGEB	
O=C(O)COc1ccc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc1	716040	DIMCFYCVDIHDGT-AFUMVMLFSA-N	429.432	3.321	30	40	IGEB	
CC(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9448778	PMULJQVOEVFKBT-MFHOCOOASA-N	444.578	3.490	30	40	IGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9557068	CRLHWFWTYPZHAM-HFJWLAOPSA-N	446.503	3.355	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	13555359	WLOFSCXKPNRHFK-FFHZKXIASA-N	442.606	3.349	30	40	IGEB	
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1	20358157	BDKJXNBJPYOBOV-QHCPKHFHSA-N	446.503	3.235	30	40	IGEB	
N#Cc1c(CCCNC(=O)c2cnn(-c3ccccc3)c2)nn(-c2ccc(F)cc2)c1N	25162707	LRCXJPGEXJMMCM-UHFFFAOYSA-N	429.459	3.014	30	40	IGEB	
CCN(CC)c1ncc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)s1	33045791	ZXRWGNNKRHTGDW-YRJNPLERSA-N	437.472	3.392	30	40	IGEB	
CN([C@](C)(C#N)Cn1cc(Br)cn1)S(=O)(=O)c1ccc2c(c1)CCCC2	95944048	JQZDCKZFBCMFQS-GOSISDBHSA-N	437.363	3.127	30	40	IGEB	
NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)o2)cc1	408882715	RYHMFXLPGNOBJD-PDGQHHTCSA-N	425.491	3.486	30	40	IGEB	
CC(=C/c1ccccc1)/C=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3248724	ZHUKXAIWEOMVDW-HPBPSMLHSA-N	444.582	3.083	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1ccccc1OC	13567973	RECVHPFRCDXWTQ-VIZZQPHQSA-N	427.497	3.261	30	40	IGEB	
N#Cc1c(CCCNC(=O)c2ccccc2OC(F)F)nn(-c2ccc(F)cc2)c1N	31118471	WEHHOUQQYCVLJA-UHFFFAOYSA-N	429.402	3.429	30	40	IGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	32635159	OXYXPTVQJRWOOT-SYWZAZHRSA-N	445.404	3.487	30	40	IGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1	102516980	QWMFWRGUUXELAV-ZMESVYRVSA-N	438.553	3.386	30	40	IGEB	
COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC)cc1	102659321	DPEDOQFBWGKRFS-QGZVFWFLSA-N	431.448	3.444	30	40	IGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)c1	102858046	AZNXSFSIWNAEBN-YDJIHCHBSA-N	437.452	3.005	30	40	IGEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCc2ccc(C)cc2)S1(=O)=O	219197185	CAHUVTNZDQJWAS-UHFFFAOYSA-N	442.537	3.395	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)s1	223699797	ANWLFQXKYHURGO-CQSZACIVSA-N	426.589	3.308	30	40	IGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nnc12	2656859	OHNRCSKIOSZXRZ-UHFFFAOYSA-N	435.509	3.353	30	40	IGEB	
Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)C2)cc1	25081345	XHZPNCXAAQQZOG-RUZDIDTESA-N	444.579	3.453	30	40	IGEB	
N#C[C@@]1(C(N)=O)[C@H](c2cccnc2)[C@@H](C(=O)c2ccccc2)N2c3ccc(F)cc3C=C[C@@H]21	33821838	VKWRUYWKUGSXHS-ONJIFJTESA-N	438.462	3.467	30	40	IGEB	
C=CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1	102934008	RUHWNZWCJGOJSC-VEGAHXMMSA-N	443.550	3.199	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])c(Cl)c3)c2C)C(=O)NC1=S	408901646	AAOHDERINFQRJG-OQLLNIDSSA-N	444.900	3.468	30	40	IGEB	
C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	409050055	ZRKTWKLHAXNROG-OQLLNIDSSA-N	431.231	3.377	30	40	IGEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)cc1OC	409215678	DIBQNEWKIVMKKR-WQRHYEAKSA-N	428.466	3.206	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(N(C)C)cc1	4761417	PLJHZMFDXTUSGY-ZKYUUJBMSA-N	440.540	3.317	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccccc1	11859589	BZGJRUJITMLHKG-WXVFVKJXSA-N	431.539	3.032	30	40	IGEB	
Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C#N)cc3)c2=O)cc1C	57486121	JLSOFFIXNCANBR-UHFFFAOYSA-N	444.516	3.400	30	40	IGEB	
CCCOc1ccc(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCCC	100937235	QVHQAISYCVUBTD-YBTPXPDKSA-N	440.587	3.276	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102799627	KCDIHAAEUWWOHN-UDOZCRMJSA-N	438.436	3.204	30	40	IGEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1C	3533274	PUWIKCLYAKJDRW-UHFFFAOYSA-N	438.933	3.234	30	40	IGEB	
CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3ccc(C)cc3)c2C)cc1	9086719	ZRRDNNGQVDGVBQ-MFKUBSTISA-N	438.553	3.351	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1cccc(C)c1	9263883	HJLLHSUCUIKQJP-UHFFFAOYSA-N	448.552	3.361	30	40	IGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1	9452685	RVFJTAGKELLEKQ-MFHOCOOASA-N	442.562	3.277	30	40	IGEB	
CC(=O)N1CCc2c([nH]c3ccccc23)[C@]12C(=O)N(CC#N)c1ccc(Br)cc12	13635576	LPKFFUBYMXMZFV-JOCHJYFZSA-N	449.308	3.449	30	40	IGEB	
COC(=O)c1cc(S(=O)(=O)Nc2ccc(CC#N)cc2)c(F)cc1Br	83891640	DLPKWQLBWWISPA-UHFFFAOYSA-N	427.251	3.242	30	40	IGEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc(Cl)c(Cl)c2)C1=O	100527698	UPVRNYIUDPKSTA-KGENOOAVSA-N	437.268	3.160	30	40	IGEB	
CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973731	FXYQNIATKXUMCF-FMIVOPDJSA-N	435.458	3.415	30	40	IGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312429	VVSZHIHODIDMSU-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC	104674268	YPQXIFIOACTGQX-UJTXMJSPSA-N	433.302	3.388	30	40	IGEB	
COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1OS(=O)(=O)c1ccccc1	408893348	FDODUNNVORSKPZ-CIAFOILYSA-N	428.426	3.212	30	40	IGEB	
COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1O[C@H](C)C(=O)O	409012355	JKNOMUFLIRRAHX-BXSODOALSA-N	428.466	3.013	30	40	IGEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccc(F)cc1	409063670	DIGAKPHRWZVIFP-UHFFFAOYSA-N	440.496	3.446	30	40	IGEB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	910842	ARFGBDSTJQRUPC-ZOVQAKDCSA-N	437.451	3.362	30	40	IGEB	biogenic
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1	9789403	ARFPFUKGQOZLBV-UHFFFAOYSA-N	429.567	3.035	30	40	IGEB	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O	16618699	UQKUCORGPIDJDN-UHFFFAOYSA-N	444.841	3.486	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	32507519	CVKAXZCHFNPHKI-FDYMNBFWSA-N	446.569	3.098	30	40	IGEB	
N#Cc1ccc(NC[C@H]2CC[C@@]3(COCCN(Cc4cc(O)cc(Cl)c4)C3)O2)nc1	306134678	NVFDRUFVUSJUJU-IFMALSPDSA-N	428.920	3.174	30	40	IGEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC#N)C2=O)cc1	408772309	KNGNWJOOPVCZQP-LFIBNONCSA-N	440.253	3.326	30	40	IGEB	
COc1cc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc(OC)c1OC	2100854	FNAMTMUGFVQIFE-ZDLGFXPLSA-N	441.436	3.160	30	40	IGEB	biogenic
N#C[C@@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1	2363845	DUSNBZJSSSNJLW-SFHVURJKSA-N	428.901	3.158	30	40	IGEB	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@@H]21	8972245	FROGISDDCMUVBR-AZKZNFPZSA-N	447.447	3.243	30	40	IGEB	
COc1cc(/C=N/NC(N)=S)cc(Br)c1OCCOc1ccc(C)cc1	9280206	QSAUFZATGHJRKI-SRZZPIQSSA-N	438.347	3.391	30	40	IGEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)Cn1cnc2sccc2c1=O	23660604	BONOZUYKOPOVSD-UHFFFAOYSA-N	434.271	3.096	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)c1	32505478	VAWIRAQJSLGBOG-LPDJZZSPSA-N	428.579	3.456	30	40	IGEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	101317284	KGDUJKOFTSFIDP-JROKQLJMSA-N	436.942	3.020	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1	101318269	NUTWQRRXSKIULU-GOQWEPIVSA-N	444.578	3.156	30	40	IGEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)c1	222828102	FZNVDYQKDXVIMC-UHFFFAOYSA-N	433.917	3.450	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc(F)c1	409409269	UXGKPGADDDXLJM-HZVDNRATSA-N	435.411	3.454	30	40	IGEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C/C(=O)c1cccc(Br)c1)C(=O)O2	15225450	QFOWRPOYIYTQCT-XNTDXEJSSA-N	436.283	3.340	30	40	IGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl)C1CC1	101311033	SUXWZFIWUIXJJH-PXHRADQGSA-N	438.880	3.370	30	40	IGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)c1	102534331	CBYGMHKZFHIOFC-MOBKVPTQSA-N	447.491	3.412	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	102680981	ZRGIXEWYGWIAHE-RRQHQGNBSA-N	448.997	3.222	30	40	IGEB	
CCNC(=S)N/N=C/c1cc(OCC)c(O)c(Br)c1Br	108360235	HCWGYPXVDVMDFT-OMCISZLKSA-N	425.146	3.134	30	40	IGEB	
C#CCOc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409294062	KXMZHMLHKLDJKR-UHFFFAOYSA-N	439.313	3.428	30	40	IGEB	
C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	2276597	YIRACIJMTWPXKL-IBGZPJMESA-N	431.471	3.432	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1	2386763	MKAWNSPFTNRLEF-UHFFFAOYSA-N	438.513	3.224	30	40	IGEB	
C/N=C1\S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C(=O)N1C	8461786	WOJYCUUESAWVSN-CVAKKSDJSA-N	436.125	3.458	30	40	IGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(-c3ccccc3OC)no2)cc1	11982762	PDERVOCGITTYGO-UHFFFAOYSA-N	428.466	3.172	30	40	IGEB	
COC(=O)c1ccccc1NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1	12791348	DPXCFRMJIUILPK-UHFFFAOYSA-N	449.488	3.076	30	40	IGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc2c(c1)OCO2	13424076	PPNJRDZFEICCFF-JEBJBBSMSA-N	441.465	3.094	30	40	IGEB	
O=C(O)CSC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F	73404694	SFULCKVVPKDWKO-UHFFFAOYSA-N	435.186	3.482	30	40	IGEB	
CCOC(=O)c1nn(-c2ccc(F)cc2)cc1[C@@H]1c2sc(=O)[nH]c2SC[C@@H]1C#N	96306060	WXYWWVPENJFYDO-IINYFYTJSA-N	430.486	3.315	30	40	IGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1	102492040	MYQRFWUGYYMWCH-IAMBOQNYSA-N	441.491	3.351	30	40	IGEB	
COC(=O)CSc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C1=C(CC(C)(C)CC1=O)N2	9189974	GHDZRVBXKNNIGF-QGZVFWFLSA-N	434.468	3.480	30	40	IGEB	
COc1cccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9448241	MONGMCCYJHQDFN-VMDIXPSDSA-N	444.578	3.320	30	40	IGEB	
Ic1ccccc1Nc1nc2nonc2nc1N/N=C/c1ccco1	12375656	UCRINSSJOOAFAY-CAOOACKPSA-N	447.196	3.400	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(F)cc2)cc1OC	18199088	UTTPWGNREPAOKY-SZNDQCEHSA-N	435.459	3.432	30	40	IGEB	
C=CCn1c(C)nnc1SCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CCC	21273831	UMTVWLZTTHVDBD-UHFFFAOYSA-N	434.591	3.075	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1[C@H](C)Oc1ccccc1	32604166	QDWXGAZMDHUBGQ-HNNXBMFYSA-N	437.525	3.434	30	40	IGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(F)cc5)CC4)[C@H]3[C@@H]3O[C@@]132	61996980	GLDVVYYHWZCHSJ-YZASHPNZSA-N	428.548	3.473	30	40	IGEB	biogenic
O=C(NC/C(O)=N/c1nc(Cc2cccc(F)c2)n[nH]1)c1cccc(Br)c1	95464962	KDCXCWGIZTXNLO-UHFFFAOYSA-N	432.253	3.315	30	40	IGEB	
C#CCOc1c(Br)cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1OC	96193449	OVMCIGNSLICJMO-UHFFFAOYSA-N	447.289	3.124	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	100622463	RCUCYYOVRSRRKV-JOCHJYFZSA-N	440.540	3.167	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccncc1	2323290	CXZICPHOWRMQCG-UHFFFAOYSA-N	438.513	3.224	30	40	IGEB	
C[C@]12CC/C(=N\NC(N)=S)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	12662714	TYBQFRBNYXEIEX-TYCLOKMCSA-N	445.629	3.433	30	40	IGEB	
C=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1OC	13138194	HJDRKXSIJYUBJU-PLGLAXGTSA-N	438.509	3.007	30	40	IGEB	
C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(Br)cc2)c1	15508866	WQPGCMKFLOMQTK-UHFFFAOYSA-N	425.304	3.174	30	40	IGEB	
COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(C#CC(C)(C)O)s1)N(C)CC3)OCO2	20111885	IXXMKPUQHAWBNS-MRXNPFEDSA-N	427.522	3.410	30	40	IGEB	biogenic
O=S(=O)(c1ccc(-c2csc(N/N=C\c3ccccc3F)n2)cc1)N1CCOCC1	31842126	IMXGHVJJYIWIMY-XKZIYDEJSA-N	446.529	3.416	30	40	IGEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC	57588871	PZLICCDQAPQCLF-YBFXNURJSA-N	427.320	3.477	30	40	IGEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	101219186	CYAHPZVAQUCMRJ-MLSMKVKPSA-N	443.550	3.199	30	40	IGEB	
COc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1S(=O)(=O)N1CCOCC1	103832848	QWCAIWBHOBZPDA-HZHRSRAPSA-N	426.494	3.326	30	40	IGEB	
COc1ccc(/N=C2/C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1	103858251	FVENTAQMIKBFGL-ZBJSNUHESA-N	430.302	3.215	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)s1	225540977	IKJYJMYRUOQPBW-UHFFFAOYSA-N	432.980	3.183	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O	408527904	AIESRAYKNKFVLO-CYBMUJFWSA-N	430.258	3.368	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCC(c1ccccc1)c1ccccc1	408709030	OHPMISKVHYXDDI-UHFFFAOYSA-N	427.504	3.489	30	40	IGEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O	408809532	GZTXLNWOMOYDHF-FOWTUZBSSA-N	441.306	3.292	30	40	IGEB	
N#Cc1ccc(C(=O)NCc2ccc(NC(=O)c3ccc(C#N)[nH]3)cc2Br)[nH]1	552957144	INKHAQYKTUAFAD-UHFFFAOYSA-N	437.257	3.031	30	40	IGEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1	2443934	FRFQNZMKFLAVCQ-UHFFFAOYSA-N	437.525	3.181	30	40	IGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	9301882	WUKGXAQTFWADFN-QGZVFWFLSA-N	444.513	3.198	30	40	IGEB	
C=CCN1C(=O)[C@@](NS(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1	12461846	BVOXNPHADMEHAO-LJQANCHMSA-N	437.443	3.007	30	40	IGEB	
COc1cc(/C=C2/CC/C(=C\c3ccc(OCCO)c(OC)c3)C2=O)ccc1OCCO	15931644	PGWQQIFDEYGVQV-LRVMPXQBSA-N	440.492	3.276	30	40	IGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20229764	UKYWCNSMIBRMKO-OAQYLSRUSA-N	442.487	3.373	30	40	IGEB	
CCOC(=O)c1c(C)[nH]c(/C(C)=N/Nc2ccc(S(=O)(=O)N(CC)CC)cn2)c1C	24038416	SHMRFHHOIMTQRN-HZHRSRAPSA-N	435.550	3.070	30	40	IGEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3cc4c(cc3Br)OCCO4)cc2C1=O	24946521	LBUFXFJIQFGODS-UHFFFAOYSA-N	443.253	3.255	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccc(O)cc3)ccc2O1	28627988	DAOSJZIPIYEFIR-YFYZNPQRSA-N	435.476	3.473	30	40	IGEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)CC(=O)NC(C)(C)C	28637276	APUXJGOJGFERGS-UHFFFAOYSA-N	439.560	3.150	30	40	IGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1cc2ccccc2oc1=O	31421312	NFZDUOUZWIGNSQ-UHFFFAOYSA-N	439.493	3.296	30	40	IGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1	102930219	MUOJQZGBVPAIDG-HOGKFDNTSA-N	447.491	3.412	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)O	409274627	FBXQBGULCKTCAJ-UHFFFAOYSA-N	430.258	3.067	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccccc1OC	4944971	RECVHPFRCDXWTQ-CFSSXQINSA-N	427.497	3.261	30	40	IGEB	
Cc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)o1	12468668	AWIQLNJJJABDAX-NRFANRHFSA-N	434.496	3.222	30	40	IGEB	
C=CCOc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	12845453	PSAOQAHFOKFOMP-UHFFFAOYSA-N	444.553	3.365	30	40	IGEB	
CN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2O)c2ccccc2S1(=O)=O	13896066	IXEYTVOZSVTBEI-UHFFFAOYSA-N	434.473	3.008	30	40	IGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccncc1	20219525	WKHCZTZSBPFOGB-SFHVURJKSA-N	428.558	3.465	30	40	IGEB	
O=C(CCC(=O)CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F	73257563	NFXPASFVCZCJAG-UHFFFAOYSA-N	446.184	3.396	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102930252	TYBFEFCZASLSKL-MOBKVPTQSA-N	447.491	3.412	30	40	IGEB	
O=C(COC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F)Nc1ccc(Br)cc1	9580119	ATTSBBBQCLWJBU-XOVSCCBYSA-N	449.223	3.040	30	40	IGEB	
N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)c1	14157972	GZJZKHMDDHWVFU-UHFFFAOYSA-N	435.461	3.018	30	40	IGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1cccnc1	20309112	FCKQSFAVEIBXMH-OAQYLSRUSA-N	431.492	3.470	30	40	IGEB	
N#Cc1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1Cl	30590665	BRVXLTBLVKNNCW-UHFFFAOYSA-N	436.903	3.018	30	40	IGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccc(O)cc3)ccc2O1	35023409	DAOSJZIPIYEFIR-LNHNDHHWSA-N	435.476	3.473	30	40	IGEB	
O=C(Cc1cccs1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	102626484	JMYHRIMEWGDJQL-VFAFWLKOSA-N	440.999	3.241	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1Cl	102872971	NOEBEBIINRGRPE-WOOAAIBNSA-N	429.904	3.117	30	40	IGEB	
CCCCCn1/c(=N\C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920180	JLJVZRJTPJZJTE-HFTWOUSFSA-N	426.480	3.156	30	40	IGEB	
N#C/N=C(\Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	113563537	ABBWBLCUUPGWBX-OAHLLOKOSA-N	428.857	3.352	30	40	IGEB	
N#Cc1ccnc(OC[C@@H]2CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)c1	1775971009	LPYCRVSTIILXMB-OAHLLOKOSA-N	425.432	3.452	30	40	IGEB	
CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCN(C)C	6197151	RHROIRXDIZTISV-MOBKVPTQSA-N	438.524	3.386	30	40	IGEB	
COc1cc(/C=C2\S/C(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)NC2=O)ccc1O	8683971	RKUZKQLXNHPGSY-PDGQHHTCSA-N	436.493	3.090	30	40	IGEB	
O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	8974244	KGDUJKOFTSFIDP-OVGZCAFISA-N	436.942	3.020	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1OC	9236417	YKQILMNLGYBYCR-NRFANRHFSA-N	431.448	3.272	30	40	IGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1	9510397	UFXQPBCUOJFEMX-XYBFLQDLSA-N	438.880	3.370	30	40	IGEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCCN12	12363557	JNHADTJUPUDAGI-PIXQIBFHSA-N	427.504	3.088	30	40	IGEB	
Cc1cc(N2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)n2c(nc3ccccc32)c1C#N	12629862	XKKWYPVXDQKJID-OALUTQOASA-N	444.583	3.294	30	40	IGEB	
C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21	17167289	GZLMWBMCALCJPM-OJZVVMIASA-N	429.520	3.238	30	40	IGEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCNCC2)cc1	19923416	IOIVYBRZBAWISO-HSZRJFAPSA-N	433.552	3.294	30	40	IGEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c1	19999086	NLNXIPAQRPRLFK-FQEVSTJZSA-N	426.538	3.275	30	40	IGEB	
CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1ccc(CC#N)cc1)O2	38849889	LNLLUELRTFAAPV-HXUWFJFHSA-N	427.526	3.216	30	40	IGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1	101318266	NUTWQRRXSKIULU-NSUIDEHESA-N	444.578	3.156	30	40	IGEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	220236926	WFDMZXBMWNDUMA-HNNXBMFYSA-N	434.514	3.062	30	40	IGEB	
C=CCOc1cccc(NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1	222364890	FDAVXUPERJZDCH-UHFFFAOYSA-N	433.486	3.345	30	40	IGEB	
COC(=O)COc1ccccc1/C=C1\S/C(=N\c2cccc(C(=O)O)c2C)N(C)C1=O	408930907	DPNASXKURUYGCI-RQQQWSHVSA-N	440.477	3.479	30	40	IGEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)O	408983569	MKFWDKCNSHWZPG-UYRXBGFRSA-N	434.448	3.107	30	40	IGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(OC[C@H]2CCCO2)cc1	3424107	COTVJFMIDUXLRL-OAHLLOKOSA-N	430.482	3.293	30	40	IGEB	
CCNC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O	9601474	ICDUGTHBRVRAGP-GOTYSUTNSA-N	429.473	3.212	30	40	IGEB	
CCOC(=O)C1=C(C)Nc2c(C#N)c(N3CCOCC3)nn2[C@@H]1c1ccc(Cl)cc1	9670822	WXTZRSAKBIZEDS-GOSISDBHSA-N	427.892	3.097	30	40	IGEB	
COc1cccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)c1	13592467	XHGLZKKUTKPEEX-UHFFFAOYSA-N	438.553	3.408	30	40	IGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccncc1	26770189	PHVGNXAOJQFIFA-KSFYIVLOSA-N	435.524	3.325	30	40	IGEB	
N#CCCN1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1	36357612	RJXIZKMIBUUZGU-HSZRJFAPSA-N	446.507	3.045	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)cc1	101309314	TWYLLKMLEIMINV-LPDJZZSPSA-N	444.578	3.156	30	40	IGEB	
Cc1nc(-c2ccc(S(=O)(=O)N3CCC[C@H](COc4cc(C#N)ccn4)C3)cc2)co1	1775972972	ICAMYAQKGBELLF-SFHVURJKSA-N	438.509	3.396	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cnccn1	2369720	GPYJJARQOJRSHK-UHFFFAOYSA-N	431.319	3.414	30	40	IGEB	
COCCn1c(SCC(=O)Nc2ccccc2C#N)nc2cc(Cl)ccc2c1=O	3441598	HZBHBNOOEFMAFS-UHFFFAOYSA-N	428.901	3.299	30	40	IGEB	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3ncnn32)cc1	9450271	IOIKTVYVANCMGK-HTAPYJJXSA-N	430.464	3.489	30	40	IGEB	
CCCOc1ccc(N2/C(=N/C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCCC	11907293	QVHQAISYCVUBTD-DJCGZYENSA-N	440.587	3.276	30	40	IGEB	
C[C@@H](NC(=O)CN(C)S(=O)(=O)Cc1ccccc1C#N)C12CC3CC(CC(C3)C1)C2	13000214	NBSRJDOHFMDWGO-DNBYOKIBSA-N	429.586	3.041	30	40	IGEB	
N#Cc1ccccc1OCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O	14255273	XGESRHMKYXFCEH-WQRHYEAKSA-N	441.896	3.443	30	40	IGEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CCCO2)C1	19015761	HOYMOKRURSTTSR-OZXSUGGESA-N	433.552	3.381	30	40	IGEB	
O=c1c(/C=N/CCN2CCOCC2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1	20470316	HRSJOOUYRCRYQP-LFVJCYFKSA-N	433.537	3.193	30	40	IGEB	
CCNC(=S)N/N=C/c1cc(I)c(OC(C)C)c(OCC)c1	33634256	WACGROKDZXHZFZ-GIJQJNRQSA-N	435.331	3.295	30	40	IGEB	
O=C1Nc2ccccc2/C1=N/N=C/c1cc(Cl)cc(I)c1O	36617125	GWSCTBIOLOUSQV-CNHKJKLMSA-N	425.613	3.426	30	40	IGEB	
OC([C@@H]1C=C[C@@]2(COC(C(F)(F)F)(C(F)(F)F)O2)O1)(C(F)(F)F)C(F)(F)F	98002622	BSJYDNSPMMFQLY-CRCLSJGQSA-N	430.141	3.361	30	40	IGEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(OC)cc1	12843421	ADXYNEPQLGJCTD-UHFFFAOYSA-N	445.497	3.139	30	40	IGEB	
COc1ccccc1N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1	59409673	PMFYPFTXEUCBCZ-WCDKVJEDSA-N	440.584	3.343	30	40	IGEB	biogenic
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccccc1	96299944	RHNOZQFJMQYBFV-MBOBHEEDSA-N	431.539	3.032	30	40	IGEB	
CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCC(N)=O	408909834	ILBMQTMCZCSJBI-RVFNTIOESA-N	425.510	3.492	30	40	IGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1	409404130	CIWAFVJIRMBXNP-LATRNWQMSA-N	435.411	3.454	30	40	IGEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1O	6906033	NUOZXQZTJBLQNW-HZHRSRAPSA-N	441.536	3.021	30	40	IGEB	
CCCCn1c(=O)c(CCC(=O)OCC(=O)NC2(C#N)CCCCC2)nc2ccccc21	8881497	CEBZAABVLWGWHB-UHFFFAOYSA-N	438.528	3.015	30	40	IGEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(OC)cc2OC)cc1	8964631	ZEWZPYNKPVCLLK-HXUWFJFHSA-N	425.437	3.370	30	40	IGEB	biogenic
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2C(C)C)cc1[N+](=O)[O-]	11690772	YKLJFJFQYSZXTR-LHLOQNFPSA-N	442.435	3.060	30	40	IGEB	
CCS(=O)(=O)N1CCc2cc(C3=NN/C(=N\c4ccccc4[N+](=O)[O-])SC3)ccc21	12742426	AJGBMEILRUIKHV-UHFFFAOYSA-N	445.526	3.035	30	40	IGEB	
COc1ccc(CNc2oc(-c3ccc(OC)c(S(=O)(=O)N(C)C)c3)nc2C#N)cc1	13732167	KQXDLQGUENMUIA-UHFFFAOYSA-N	442.497	3.093	30	40	IGEB	
CCOC(=O)c1nnn(/N=C\c2ccc(Cl)cc2)c1OCC(=O)c1ccc(OC)cc1	33428884	DWUAZBPDYHACNC-FMCGGJTJSA-N	442.859	3.261	30	40	IGEB	
N#Cc1c(NC(=O)CS(=O)(=O)Cc2cccc(Br)c2)sc2c1CCC2	61112021	UXSQZIHVAPXBEW-UHFFFAOYSA-N	439.356	3.424	30	40	IGEB	
N#Cc1ccc(F)cc1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	95413117	OWVPRVTYCGXVSG-UHFFFAOYSA-N	427.423	3.223	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306123	OWBYZUAUCLBKAD-ZWTLYLSISA-N	438.933	3.323	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(OC)c1OC	102719093	ABTUFDMLDHAOKK-YDJIHCHBSA-N	441.480	3.089	30	40	IGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	102723306	BIIXLXMQVYMCHR-SXWSKBOKSA-N	428.451	3.443	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccccc2F)S(C)(=O)=O)s1	223680336	WVAPYGWPUWVENP-LBPRGKRZSA-N	430.552	3.139	30	40	IGEB	
NC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O	409286535	WLSSHXRWWDLSOF-UHFFFAOYSA-N	449.467	3.099	30	40	IGEB	
Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	2373889	IGMYNQSKTQUAFD-RPPGKUMJSA-N	427.493	3.435	30	40	IGEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)NCCCN(C)C)c1	3363310	UHCZZXRTHMDVGP-UHFFFAOYSA-N	435.977	3.403	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)cc(OC)c1	16713499	NYDQZLIHNIOGPJ-OAQYLSRUSA-N	441.480	3.327	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(O)c2)cc1F	24116827	QGBBGRAFHAPOEZ-HXUWFJFHSA-N	428.460	3.070	30	40	IGEB	
C=C1C[C@H]2[C@@H]3C[C@@H](C)[C@@]4(OCO[C@@]45COCO5)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	96031690	QGTKFCDKMOWQCJ-MRUCQIKOSA-N	430.541	3.345	30	40	IGEB	in-vitro
O=C(OCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O)c1ccccc1	100897351	DYECZQZWIJOQRO-UHFFFAOYSA-N	438.443	3.126	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1OC	102859084	RFRUMBVBRWRKPR-WOOAAIBNSA-N	430.526	3.139	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(N(C)C)cc2)cc1	8996903	NNMPZYSEJPKTOD-MOBKVPTQSA-N	437.540	3.135	30	40	IGEB	
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)ccc1OCCC(C)C	9060520	XEKWNNIQRZJLGW-FQEVSTJZSA-N	429.469	3.284	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)nnc1-c1ccncc1	9545497	XKKMZLRSDZIJEZ-UHFFFAOYSA-N	440.485	3.482	30	40	IGEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)Cc1nc2ccccc2c(=O)[nH]1	13598172	WCHJZPFCRIENAQ-AWEZNQCLSA-N	435.553	3.442	30	40	IGEB	
O=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)N/C(=C/c2ccccc2Br)C1=O	17223246	UPQQYXPYUSIKAW-PDGVQJANSA-N	439.221	3.028	30	40	IGEB	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](OC(=O)CCC(=O)NCC(=O)O)CC[C@H]12	253501686	RLFOIGCXWCVLEV-JDPJUJRCSA-N	445.556	3.411	30	40	IGEB	
C=CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408563341	AGINWBHBQYABIW-ASLXYRGWSA-N	435.480	3.315	30	40	IGEB	
CC(C)COc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1	408600133	VJKJAZWAHLWTFO-PCLIKHOPSA-N	447.543	3.355	30	40	IGEB	
COc1cc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	9581033	XZAFSOGSPXWRSD-WLTGHIPFSA-N	446.978	3.005	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11851615	MYVPJDXQLOMBHD-DVCONVQISA-N	449.529	3.172	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)cc1	32508109	JELWAADKQZAIKS-UGJKGHESSA-N	434.970	3.493	30	40	IGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1	40114741	KHELEBJSJSPPGM-UHFFFAOYSA-N	426.408	3.198	30	40	IGEB	
O=C1Oc2ccccc2C(=O)/C1=C\N1C(=O)N/C(=C\c2ccccc2Br)C1=O	5854973	UPQQYXPYUSIKAW-LBJYYVOUSA-N	439.221	3.028	30	40	IGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1	8817276	KWVMNLZKGYXDBR-YDJIHCHBSA-N	435.436	3.324	30	40	IGEB	
CCc1cc2c(=O)n(CCCOC)c(SCC(=O)NC3(C#N)CCCC3)nc2s1	9360388	QHJXIJSKAIGBFT-UHFFFAOYSA-N	434.587	3.102	30	40	IGEB	
CN(C)c1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9581031	PFVOIHMNXBYXST-DBWZVEGISA-N	435.615	3.324	30	40	IGEB	
CC[C@H]1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2C1	18039005	IGKMAOABUUYUOF-INIZCTEOSA-N	443.594	3.281	30	40	IGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NC[C@H]1CCCO1	36627781	DOERHUPTEJISRJ-QGZVFWFLSA-N	430.530	3.369	30	40	IGEB	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@@H](CON=C2c3ccccc3-c3ccccc32)O1	95117286	UMTPZADKZOVKPR-KRWDZBQOSA-N	448.500	3.052	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cc(C)ccc2OC)cc1	100129452	XSSVIMXSBSPSIY-SJLPKXTDSA-N	434.492	3.488	30	40	IGEB	
CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(C(=O)O)cc1	409016348	TXYVQUPVVKZOFQ-NHHDTLDSSA-N	427.482	3.438	30	40	IGEB	
COc1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)ccc1OCC(N)=O	1254828	DUVCHXFMZHJQIQ-ODCIPOBUSA-N	427.313	3.187	30	40	IGEB	
COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2308061	BNSJADPSPUNZKO-AZUAARDMSA-N	445.523	3.142	30	40	IGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O	6196008	GDLQFODUNAWIBP-BLVKFPJESA-N	431.872	3.403	30	40	IGEB	
N#Cc1cccc(Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1	8745937	LTOQJBVFGHGXBB-UHFFFAOYSA-N	425.492	3.443	30	40	IGEB	
N#Cc1ccccc1Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O	9129900	STAWCVWUEPOZLY-UHFFFAOYSA-N	447.498	3.376	30	40	IGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3c(C)cccc3C)S2)cc1OC	9540275	KTDGBIUBDFHIHE-BYWZACNXSA-N	440.525	3.271	30	40	IGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1Cl)n2CCCc1ccccc1	12558751	UHOSJKVVHBMFEV-ZVHZXABRSA-N	436.903	3.156	30	40	IGEB	
C=CCNC(=O)[C@H](C)Sc1nnc2n(-c3cc(C)cc(C)c3)c(=O)c3ccccc3n12	12774698	FCKSXDBDOMSTPG-INIZCTEOSA-N	433.537	3.433	30	40	IGEB	
N#Cc1c(Cl)nc(NCCCN2CCOCC2)c2c1CCN(Cc1ccccc1)C2	13739074	MTOUYUBGVOYABM-UHFFFAOYSA-N	425.964	3.299	30	40	IGEB	
CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CCC(C(=O)OCC)CC1	14070311	VWPVWQRFGNBCTK-LTGZKZEYSA-N	426.311	3.013	30	40	IGEB	
CC(C)c1ccc(OCc2nnc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)n2N)cc1	22017532	LPVVMPVJYWJNRE-QVKFZJNVSA-N	430.578	3.229	30	40	IGEB	
Cc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])o1	25228333	ACWBSGPUJVACSM-RGVLZGJSSA-N	444.425	3.441	30	40	IGEB	
CCOc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1OC	100302025	HURXVZKVZVQDDY-RCDAEVGLSA-N	445.313	3.243	30	40	IGEB	
C=CCn1/c(=N/C(=O)CCSc2ccccc2)sc2cc(S(N)(=O)=O)ccc21	100875932	NXBBDPDKSVNKBT-VZCXRCSSSA-N	433.580	3.146	30	40	IGEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101055919	XWIHITWJWUOGJG-MQINBFPNSA-N	445.404	3.323	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	102669348	RBRCKTDDZIHRQD-ANUZPMASSA-N	428.579	3.307	30	40	IGEB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)c1	222735991	GXHLCXJUFLWTOV-UHFFFAOYSA-N	437.477	3.385	30	40	IGEB	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	1547206013	ZUSLTNVVLZIBMU-ZRLKRGOESA-N	446.540	3.227	30	40	IGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CO/N=C/C(=O)Nc1ccc(Cl)c(Cl)c1	9882106	MVCDKCQECGUCKZ-ODCIPOBUSA-N	436.211	3.353	30	40	IGEB	
COC(=O)C(C(=O)CSc1nnc(Cc2csc(C)n2)o1)=C1Nc2ccccc2N1	13095832	FXEZJTRNUBGYJT-UHFFFAOYSA-N	443.510	3.009	30	40	IGEB	
CCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)Nc2ccccc21	59489837	JDQDDRQLYPRXBJ-UHFFFAOYSA-N	445.501	3.174	30	40	IGEB	
COc1ccccc1N1CCN(C[C@@H]2C(=O)O[C@@]34[C@@H](CC[C@@]5(C)O[C@H]53)[C@H](C)CC[C@@H]24)CC1	61997564	SRNHEUPEANGIAG-SLABSUCASA-N	440.584	3.343	30	40	IGEB	biogenic
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccc(Br)cc1	9236278	AKFSWZYZKVQPLR-GHNGSUTGSA-N	444.329	3.218	30	40	IGEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4OC)c(-c4ccccc4)cn23)n(C)c1=O	9713290	DFKLGOWJBYYMGU-UHFFFAOYSA-N	441.491	3.390	30	40	IGEB	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O	20467185	RTXZKZCUIGOAGT-NMWWFTPNSA-N	440.588	3.011	30	40	IGEB	biogenic,in-vitro
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	32505802	RKKBSVSMJOQFIR-XUAZZVRSSA-N	446.978	3.149	30	40	IGEB	
Cc1ncc(CO/N=C(/N)c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2)s1	79013811	MIYRJEZYTQMXES-UHFFFAOYSA-N	426.521	3.149	30	40	IGEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2Cc2cccnc2)c1	102736308	KSLLOSWGZANQDJ-JBCNATCCSA-N	432.480	3.062	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1	260707772	BUIAMZNKNHRGHV-SFHVURJKSA-N	427.526	3.191	30	40	IGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccc(F)cc4s3)CC2)cc1	8942879	WZMUNFOSSNKXBL-UHFFFAOYSA-N	444.513	3.346	30	40	IGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1	9052914	AXDDXRVVFLBDMI-UHFFFAOYSA-N	436.493	3.329	30	40	IGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2ccc(NC(C)=O)cc2)cc1	9660470	YFMXFYLLKMQRCH-ZHRRBRCNSA-N	430.468	3.056	30	40	IGEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)NC(=O)c1ccco1	72191747	VXQQGCLCAYAUMT-LBPRGKRZSA-N	446.558	3.352	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(C)ccc21	100875073	UUBLGNPLNNURHL-FCQUAONHSA-N	439.562	3.170	30	40	IGEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)o1	409142291	XUYJGLKUNKQJSP-ATVHPVEESA-N	447.563	3.361	30	40	IGEB	
COc1ccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9510977	QOEXACSQKLJJPO-DBWZVEGISA-N	436.599	3.263	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(I)cc1	15609369	WDEGJDZSDIRPGS-UHFFFAOYSA-N	436.249	3.225	30	40	IGEB	
Cc1cc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)ccc1Br	16741041	UKCZSPGUSQBVOM-OFXSGMSSSA-N	431.377	3.015	30	40	IGEB	
C=CCn1nnnc1NCc1cc(Br)c(OCc2cccnc2)c(OC)c1	22111499	OPYAEOOXTPTPLA-UHFFFAOYSA-N	431.294	3.216	30	40	IGEB	
COc1ccccc1N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)CC1	58166998	ZKNNSRBMCWOWQA-UHFFFAOYSA-N	447.539	3.387	30	40	IGEB	
CCN1C(=O)[C@@H]([C@@H](O)c2cc(OC)ccc2OC)S/C1=N/c1ccc(C(=O)OC)cc1	100289814	CWFZYOJXNPBBSO-OEUUXRTASA-N	444.509	3.175	30	40	IGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccco1	102860217	IFDRHFYLIBNJFH-LFVOPCPISA-N	430.888	3.077	30	40	IGEB	
C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O	2156873	HLKUYONUBRGAFN-ODLFYWEKSA-N	426.421	3.437	30	40	IGEB	biogenic
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1cc2ccccc2o1	8690272	VQMNUKHZIMLCII-QFIPXVFZSA-N	447.491	3.128	30	40	IGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1	8817192	IZZWWXPQXDBEAG-YDJIHCHBSA-N	444.915	3.385	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)O)c(OC)c1	13424157	GBUNSNJEKDKDFP-HXUWFJFHSA-N	425.437	3.065	30	40	IGEB	
C[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(OC(F)(F)F)cc1	48345258	QFLLRGGKZCDFGU-ZDUSSCGKSA-N	426.416	3.249	30	40	IGEB	
Cc1c2c(cc3c1O/C(=C\c1cccc(F)c1)C3=O)CN([C@H]1CCS(=O)(=O)C1)CO2	54333106	SUDRWRUIQQBSFD-WKXPIEGGSA-N	429.469	3.089	30	40	IGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319141	XJOGATJZEDQJIA-LNQCCUSDSA-N	437.631	3.489	30	40	IGEB	
CC/N=C1/S/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C(=O)N1CC	408928841	FEWATPXHYQRSKH-AEVILUGTSA-N	443.319	3.233	30	40	IGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)S1	409089751	JWIYYXSWJRIGPN-YBEGLDIGSA-N	435.498	3.060	30	40	IGEB	
Cc1nc(Nc2nc(C(=O)NCc3ccncc3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294320	PNMMDQPSCLFGKJ-KRWDZBQOSA-N	448.556	3.013	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)c(OC)c1	8926957	AKSYAXHOPLHVNR-BUXKBTBVSA-N	431.872	3.316	30	40	IGEB	
O=C(C[C@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1cccc(Br)c1	9075354	KAYXYGYTSBKFCM-PZUDMAOCSA-N	431.315	3.399	30	40	IGEB	
Cc1ccc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)c(C)c1	9619490	MTVQBDRBXUWTEC-KRWDZBQOSA-N	431.558	3.250	30	40	IGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)c2C#N)C1	9884466	QLWVRVVFDAHWBX-JBEBIEQOSA-N	448.548	3.467	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	15894560	FEDYFLLBGGSUMK-NCCQTLTRSA-N	432.542	3.056	30	40	IGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1OC	18101259	LGGSEHVURWPJQZ-HXPMCKFVSA-N	431.872	3.316	30	40	IGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccnc1	19857951	VXHDNWGFOLWMBG-CCKFTAQKSA-N	438.505	3.077	30	40	IGEB	
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	250510215	AQKDHSBWQZARKV-VDDSALDTSA-N	427.298	3.401	30	40	IGEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCOCC	8915534	RKZFVUZFSLYFQT-SANMLTNESA-N	444.487	3.452	30	40	IGEB	
Cc1cc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCC#N)C2=O)ccc1Br	9311156	MQGXBNZOEMZABF-PTNGSMBKSA-N	440.253	3.326	30	40	IGEB	
N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1	12566473	GVLMQRVZFYNWFP-UHFFFAOYSA-N	433.917	3.404	30	40	IGEB	
CCC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O	13306186	LZBYWKKPYWOCKQ-KOMLCTQHSA-N	431.539	3.484	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318199	QEFUTVMADZPDBZ-YMYHBSLRSA-N	432.542	3.287	30	40	IGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCC(=O)O	118918845	RLFOIGCXWCVLEV-PQWRYPMOSA-N	445.556	3.411	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9334495	XCDHVEINFQISHX-AYWGPLOBSA-N	446.503	3.495	30	40	IGEB	
Cc1ccc(-c2nnc(-c3ccc(C(=O)NCCCc4n[nH]c(N)c4C#N)cc3)o2)cc1	9466889	VSVXSYBQICDZGZ-UHFFFAOYSA-N	427.468	3.252	30	40	IGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	33834258	ZBOHYJTWBWRBEC-JLBUNGTFSA-N	442.468	3.161	30	40	IGEB	
COc1ccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1[N+](=O)[O-]	33921387	NKZLYJFVDXSTAY-JCMHNJIXSA-N	440.508	3.215	30	40	IGEB	
NC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)CSCc2ccccc2Cl)cc1	58026820	WAVNLSRYIMYHQY-UHFFFAOYSA-N	427.935	3.087	30	40	IGEB	
N#Cc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccccc4)[C@@H]3CO)cc2)cc1	72321090	XPHYTEPAFXBAPL-ILBGXUMGSA-N	441.487	3.272	30	40	IGEB	biogenic,in-vitro
COc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316207	UECYXHNZVUYDEX-HQEVYLJUSA-N	436.942	3.264	30	40	IGEB	
C=CCN1CCN(C(=O)Cc2ccccn2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	257275696	NQMVDRKGQAYUSE-DEOSSOPVSA-N	426.520	3.154	30	40	IGEB	
CC(=O)N1CCN([C@@H]2CC[C@]3(c4ccccc4)CCN(c4ccc(C#N)cn4)[C@@H]3C2)CC1	306135199	OKQRVGTUIPLKAY-DGWZTRNLSA-N	429.568	3.187	30	40	IGEB	
COc1ccc(Br)cc1N=C[C@@H]1C(=O)NC(=O)N(c2cccc(C)c2)C1=O	408530863	FYCRSSFRHHHMLT-CQSZACIVSA-N	430.258	3.368	30	40	IGEB	
N#CCN1CCC(c2cccc(Nc3nc(C(=O)NCc4ccccn4)cs3)n2)CC1	585293474	HXEUSZODAYFWPL-UHFFFAOYSA-N	433.541	3.310	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(O)c1	4767388	DXBGEEHCVDWSJQ-WHIIXXIBSA-N	439.508	3.491	30	40	IGEB	
CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	13058306	ZFKHDEAVCDRGCJ-UHFFFAOYSA-N	435.571	3.256	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1OC	102506536	HINRFFURXDCSFR-MRJHHRETSA-N	439.464	3.299	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccc(OC)c1OC	102508541	GYMGOEOFPCTVPE-YDJIHCHBSA-N	441.480	3.089	30	40	IGEB	
C=CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	108268159	CQCMWFSAXGQGMX-WJDWOHSUSA-N	426.425	3.123	30	40	IGEB	
COc1ccc(OC)c(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	408530730	FRNIBLPMWHYWBT-CQSZACIVSA-N	435.358	3.324	30	40	IGEB	
COc1cc(/C=N/O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	668869	CIPVMIODCBVOKJ-DJKKODMXSA-N	440.237	3.434	30	40	IGEB	
N#Cc1ccccc1NC(=O)CCSc1nnc(N2CCOCC2)n1Cc1ccccc1	24900300	UPKPHTGJWMQHKH-UHFFFAOYSA-N	448.552	3.156	30	40	IGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)c1	32507410	FMPYNKJFIODCRP-SJYAKKJOSA-N	432.542	3.287	30	40	IGEB	
C[C@H](C(=O)Nc1cc(F)ccc1F)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	36393330	YDTPPCBGDXPHJZ-CYBMUJFWSA-N	427.411	3.234	30	40	IGEB	
NS(=O)(=O)c1ccc(N/N=C/C2=Cc3cc(Cl)cc(Cl)c3OC2)c([N+](=O)[O-])c1	36843691	ZAXHKAWQUHBUGF-IFRROFPPSA-N	443.268	3.423	30	40	IGEB	
Cc1c(C(=O)NC2CCCC2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2	69922292	PGINFZXJPDYCMS-UHFFFAOYSA-N	427.512	3.078	30	40	IGEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4ccc(C(N)=O)cc4)C3=O)n2)cc1	100341593	SPEGZYGWJMNBEE-XIEYBQDHSA-N	434.481	3.108	30	40	IGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1	102506654	ZDMYJGUKOWRGLN-MRJHHRETSA-N	441.480	3.258	30	40	IGEB	
C[C@H](NC(=O)c1cnc2c(c1)c(O)nc(=O)n2C)c1ccc(-c2cccc(C#N)c2)cc1	542062746	UGEMORIYNDPDQZ-AWEZNQCLSA-N	425.448	3.064	30	40	IGEB	
COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c1	657156	NVZYJYZWQRIHJY-KWMZMRFFSA-N	437.451	3.223	30	40	IGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1	6143744	DJEUTKPNWQUVMA-NRFANRHFSA-N	432.480	3.345	30	40	IGEB	
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2n[nH]c(=O)c3ccccc23)cc1OC	9986668	ZSPRNHDHQYWFMC-GOSISDBHSA-N	449.507	3.318	30	40	IGEB	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCCO)c1	21838613	YKVVTKDZFFXRQK-UHFFFAOYSA-N	429.416	3.236	30	40	IGEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)NCc2cc(=O)[nH]c3ccccc23)CC1	78878873	REPPVLVYVADQFM-UHFFFAOYSA-N	443.463	3.181	30	40	IGEB	
C=CCSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	6150537	LVUUXBXWMPDUSF-UHFFFAOYSA-N	443.550	3.024	30	40	IGEB	
C=CCN(C(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)c1nc2c(s1)CCCC2	12777340	QTDOFZBKMYCITJ-UHFFFAOYSA-N	447.582	3.064	30	40	IGEB	
Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N(C)CCC#N)[C@@H]2c2cccs2)cc1	21867105	UZTIBKMOXJAIMK-LAUBAEHRSA-N	425.510	3.066	30	40	IGEB	
C=CCN(CC(=O)OCC)C(=O)Cc1cc(OCC)c(OCC)cc1Br	95381765	XTOSAPCDBHTDJL-UHFFFAOYSA-N	428.323	3.367	30	40	IGEB	
Cc1ccc(NC(=O)[C@H](C#N)c2nccn2Cc2ccccc2)cc1N1CCCS1(=O)=O	95453867	VTBQWQCKYSHAGU-HXUWFJFHSA-N	449.536	3.026	30	40	IGEB	
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1ccc(C)cc1	408910835	LRDUCXFKXJUEKR-RVFNTIOESA-N	425.510	3.492	30	40	IGEB	
COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1OCC#N	409058456	XWDAOOGBROXQBA-ATVHPVEESA-N	441.896	3.390	30	40	IGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc(C(=O)O)c1	409402821	GDZOCOVZNNAULZ-KLDKWKSESA-N	446.459	3.113	30	40	IGEB	
C[C@]12C[C@@H]3O[C@@]34[C@@H]([C@@H]1CC[C@@]2(O)CCCC(=O)O)[C@](C)(C(=O)O)CC1=CC(=O)CC[C@@]14C	1570007887	FBBSIFUWNZFOIK-BZMBKHARSA-N	446.540	3.336	30	40	IGEB	
N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)CC1	9308267	ZYOPOHOOBBENGU-RGEXLXHISA-N	437.481	3.356	30	40	IGEB	
CN(C)c1ccc(N2/C(=N/C(=O)c3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9422300	LJGXNRLGHZKEHM-BZHIBMDNSA-N	449.985	3.321	30	40	IGEB	
Nc1ccc(S(=O)(=O)NC/C(=N/Nc2nncc3ccccc23)c2ccccc2)cc1	18197906	CDMWAVLTUWNAAF-QLYXXIJNSA-N	432.509	3.007	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300508	AUAWAQRRTXSCDD-FBILQTODSA-N	438.933	3.323	30	40	IGEB	
CC(=O)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	102656443	DSIZOJWDUWMTSQ-ANUZPMASSA-N	442.562	3.123	30	40	IGEB	
C=CCSc1nnc(NC(=O)CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)s1	224702466	XJQQKVLZIDRBRU-UHFFFAOYSA-N	442.588	3.008	30	40	IGEB	
C=CCOc1c(OCC)cc(/C=C2\NC(=O)NC2=O)c(Br)c1Br	2772261	GHFRXXSJCDGDBP-TWGQIWQCSA-N	446.095	3.355	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)cc1	4788203	NOVYKYZGGOZTSQ-VIZZQPHQSA-N	427.497	3.260	30	40	IGEB	
C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1[C@H]1COc2ccccc2O1	13117334	SNFOBOCMNNUXJT-MRXNPFEDSA-N	439.522	3.338	30	40	IGEB	
Cc1cc(C)nc(N/C(=N\C(=O)CSc2ccc(Cl)cc2)NCCc2c[nH]cn2)n1	14729879	CRJOKWFXIHILRX-UHFFFAOYSA-N	443.964	3.389	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1	15609475	NRXUDFAEJBOCRR-UHFFFAOYSA-N	441.553	3.419	30	40	IGEB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1	19299326	DVPVROGXHYRFNO-HSZRJFAPSA-N	441.491	3.118	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1OC	20171101	FJEKNOVAUNEVKK-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
CCN(CCCNc1nc2ccccc2nc1[C@@H](C#N)C(=O)OC)C(=O)OC(C)(C)C	32913355	OZKABBGUTADYDG-OAHLLOKOSA-N	427.505	3.469	30	40	IGEB	
CCOC(=O)c1sc(N/N=C(/C(C)=O)C(=O)Nc2ccccc2)c(C(=O)OCC)c1C	100207862	YTIVLGKAMBZDOL-KQWNVCNZSA-N	445.497	3.406	30	40	IGEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314246	FEDYFLLBGGSUMK-FZVFMAQTSA-N	432.542	3.056	30	40	IGEB	
C=CCN(c1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1)S(=O)(=O)c1ccccc1	224377603	MALAIJJSWFXKTC-UHFFFAOYSA-N	435.505	3.419	30	40	IGEB	
O=C(O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1I	408911876	OSTBHXYOUNNSMR-IUXPMGMMSA-N	441.181	3.109	30	40	IGEB	
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1C	2425520	VCJWZMGNCCUQTN-OAQYLSRUSA-N	435.553	3.037	30	40	IGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1	8694883	MYADFBJIQKYURA-VFJWVMJUSA-N	438.524	3.467	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	9581098	HURABYDMRMGOGI-NCCQTLTRSA-N	432.542	3.450	30	40	IGEB	
C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2sccc2c1=O	12798319	FDEYERTVYTVICJ-NSHDSACASA-N	427.507	3.338	30	40	IGEB	
O=C(CN1CCN(C/C(O)=N/CCc2c[nH]c3ccccc23)CC1)Nc1ccc(F)cc1	22920296	IFBLDNYRUSUQGG-UHFFFAOYSA-N	437.519	3.062	30	40	IGEB	
CCN(CC)[C@@H](CNC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)c1cccc(OC)c1	32802489	AYAMVXRSZGLZBH-VWLOTQADSA-N	449.599	3.477	30	40	IGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(NC(C)=O)cc2)cc1	100129501	RUNDXUQURDLLHT-OXJNMPFZSA-N	447.491	3.129	30	40	IGEB	
O=C1C=CC=C2[C@H]3C[C@H](C[C@@H]12)CN(c1nc(N2CCCCC2)nc(N2CCCCC2)n1)C3	100130694	DWBUQVMRBHLKPC-SVFBPWRDSA-N	434.588	3.380	30	40	IGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)s1	102858988	FDCNCQSJGZCGHF-HVESIFNPSA-N	444.513	3.042	30	40	IGEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC	102926113	CWPWXPROMAJVLY-SZFNYVLUSA-N	429.494	3.366	30	40	IGEB	
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(B3OC(C)(C)C(C)(C)O3)cc12	198025290	WAFCDWZIYOONLR-UHFFFAOYSA-N	428.338	3.207	30	40	IGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br	6798415	PLJDFUCZEWAGKL-WJDWOHSUSA-N	439.265	3.436	30	40	IGEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1	13729014	YUMLCOQYPYVDHR-IBGZPJMESA-N	429.904	3.274	30	40	IGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1	16741034	BUJNLMLLLXBFDB-AYGAQVIVSA-N	431.377	3.159	30	40	IGEB	
CCOc1ccc(/N=C2\S[C@H](C(=O)O)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1	18089769	FXSPZFMYWATPQX-ZREAOVPFSA-N	428.466	3.420	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C	32508530	BOTQSSAUYJPBTM-PJAOBQMKSA-N	437.631	3.489	30	40	IGEB	
CC[C@@H]1CS/C(=N\c2ccc(C)cc2C)N1C(=O)CCn1cnc2c(cnn2C)c1=O	40032330	WNRUMTLZIZMUIH-WGJYXZIMSA-N	438.557	3.179	30	40	IGEB	
Cc1cc2ncn(C[C@@H](NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)C3CC3)c2cc1C	79045731	JSFRFBDEFWKOOR-JOCHJYFZSA-N	431.540	3.358	30	40	IGEB	
C=CCN1CCN(C(=O)[C@@H](C)Cn2cccn2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	257201684	AIOKILOKCHHGNY-RDPSFJRHSA-N	443.551	3.049	30	40	IGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1C1CC1	3304338	LOPMANPTHLMFLM-HNNXBMFYSA-N	438.557	3.259	30	40	IGEB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccccc2C#N)cc1	3348256	AURAKSBPVNACQF-UHFFFAOYSA-N	435.505	3.340	30	40	IGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	8981541	NMZXEJFIMLISCP-LFVOPCPISA-N	427.432	3.107	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	15894570	RGFPZEQXRZASNX-NCCQTLTRSA-N	432.542	3.450	30	40	IGEB	
O=S(=O)(/N=C1/CCCCCN1)c1cccc(NS(=O)(=O)c2ccc3c(c2)CCC3)c1	16154871	UKLSIISLJOYGFC-UHFFFAOYSA-N	447.582	3.227	30	40	IGEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102804265	MTXYWMRRUNRKCX-MOBKVPTQSA-N	428.444	3.475	30	40	IGEB	
O=C(O)c1ccccc1-c1ccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1	409214579	WEYNUNUPRAZZHE-IWIPYMOSSA-N	447.499	3.476	30	40	IGEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCOC	8867336	UTEPMJNWKSFDBE-AREMUKBSSA-N	444.487	3.288	30	40	IGEB	
C/C(=N\OCc1nc2ccccc2c(=O)n1NC(=O)COc1ccccc1)c1ccccc1	8959009	SQSDGLNQYXYRLR-MTDXEUNCSA-N	442.475	3.486	30	40	IGEB	
COc1cc(/C=C/C(=O)OCc2nc3ccccc3c(=O)n2CC#N)ccc1OC(F)F	12549126	NFAALTUPCDTRHU-VQHVLOKHSA-N	441.390	3.287	30	40	IGEB	
C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)NCc3ccccc3)c3ccccc32)SC1=S	16732701	OSTOMBLOWLZHCG-VXPUYCOJSA-N	449.557	3.107	30	40	IGEB	
CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	20133167	GDVPBEXELRUELV-SFHVURJKSA-N	429.542	3.299	30	40	IGEB	
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCc4c[nH]cn4)c3)c(=O)c2c1	20760581	LDODFKUUIXQUAP-UHFFFAOYSA-N	443.507	3.345	30	40	IGEB	biogenic
C#CCOc1ccc(CN2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)cc1OCC	72394265	XRZFURBVIVYLPY-IBGZPJMESA-N	428.554	3.275	30	40	IGEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	101317282	KGDUJKOFTSFIDP-SFEXGQDGSA-N	436.942	3.020	30	40	IGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)c1	102861871	BMKDIAQJIDESOQ-BXAQKGHLSA-N	429.494	3.366	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	408695977	XMTCGGDLZSHHJF-UHFFFAOYSA-N	429.542	3.096	30	40	IGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)c1	13730776	HYPVNBMJFTXPLQ-JOCHJYFZSA-N	449.507	3.325	30	40	IGEB	
O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)c(I)o1	15231339	SUTBLZAGHYJWOF-LHHJGKSTSA-N	436.991	3.396	30	40	IGEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc([N+](=O)[O-])c1O	18195745	XSBNEOCAFZWVOC-GOSISDBHSA-N	448.435	3.353	30	40	IGEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1	20190809	VUANKLBIGIJPSF-BYUVYSIJSA-N	432.520	3.387	30	40	IGEB	
C[C@@H](C(=O)Nc1cc(F)ccc1F)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	36393329	YDTPPCBGDXPHJZ-ZDUSSCGKSA-N	427.411	3.234	30	40	IGEB	
C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1F	2623932	VUAHKPTVCDROAO-UHFFFAOYSA-N	441.444	3.227	30	40	IGEB	
CCOc1ccc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1OC	2632090	WKABYMLTZVBALE-DZHDYZGWSA-N	433.411	3.496	30	40	IGEB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	2796933	ZKJQWOABIJSRPF-IBGZPJMESA-N	431.876	3.075	30	40	IGEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C/c3ccc(N(C)C)cc3)S2)cc1	4087655	WQIAWHLMBZYICI-WQZUMXOESA-N	439.541	3.102	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	4944973	RECVHPFRCDXWTQ-CYFNAFFESA-N	427.497	3.261	30	40	IGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C)cc2)cc1	16741357	UFBQEYFOFYKFFQ-JOCHJYFZSA-N	437.492	3.147	30	40	IGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccnc2)cc(OC)c1OC	18198210	ZMOCWUBOVWDSRZ-SPLOXXLWSA-N	433.468	3.115	30	40	IGEB	
N/C(=N/OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2)c1cc(Br)cs1	84459654	WQYDNSCCZUJQAO-UHFFFAOYSA-N	434.218	3.108	30	40	IGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1	101317544	RVFJTAGKELLEKQ-SBONIWPVSA-N	442.562	3.277	30	40	IGEB	
COc1ccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	102587069	HFHKJXTVHMBVMB-SFEJASTKSA-N	444.578	3.320	30	40	IGEB	
C[C@H]1CN(C(=O)c2ccc(C#N)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105083734	MGWZAQMXRJOTPI-CEGCDYRFSA-N	428.539	3.074	30	40	IGEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	106757122	OIKZFJOESKXADY-ATVHPVEESA-N	448.928	3.409	30	40	IGEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc(C(=O)O)c1	409366687	UWZPYFHYHGAOBQ-UHFFFAOYSA-N	445.431	3.270	30	40	IGEB	
O=C(COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1	409408306	XNEXEYPUDJTSFZ-YKTUVVHCSA-N	449.894	3.499	30	40	IGEB	
Cc1nc(Nc2nc(C(=O)NCc3ccco3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585293761	LXJHECYQXIZFFL-HNNXBMFYSA-N	437.529	3.211	30	40	IGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)oc2c1	9306274	WKIJKQNTPQIZMT-UHFFFAOYSA-N	433.508	3.343	30	40	IGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@]12C(=O)N(C)c1ccccc12	9356759	VANCFGJKGYRJSP-VWLOTQADSA-N	446.459	3.178	30	40	IGEB	
N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1Cl	15604888	JRBWXXCASGUKTL-UHFFFAOYSA-N	428.901	3.123	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300523	AUAWAQRRTXSCDD-JFOZHCFESA-N	438.933	3.323	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1C	102803342	HQENQDMUCJNWOJ-MRJHHRETSA-N	432.480	3.107	30	40	IGEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1Cl	409199321	BMKCQRRSPNCWRV-XGHPXPSOSA-N	436.917	3.236	30	40	IGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCCC3)C2=O)ccc1OCC#N	409203911	ZVVGDYULLRHFBS-AQTBWJFISA-N	429.498	3.036	30	40	IGEB	
CC[C@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S1	21862195	JBARAROFEAKYDK-CABZTGNLSA-N	431.299	3.006	30	40	IGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1	24984114	KNGBMEBSGOLGPV-HXUWFJFHSA-N	442.537	3.290	30	40	IGEB	
COc1cc2c(C#N)c(N3CCCCC3)nc3c2c(n1)N[C@]1(N3)C(=O)Nc2ccccc21	25265123	LTHWZJOHUVSGBF-HSZRJFAPSA-N	427.468	3.143	30	40	IGEB	
CC(C)OCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21	31937242	IILJCBGLOCWRNW-LHLOQNFPSA-N	447.520	3.139	30	40	IGEB	
COc1ccc(/C(O)=N/S(=O)(=O)/C=C/c2ccccc2)nc1I	95456241	DIEFRSSHVSYPTR-MDZDMXLPSA-N	444.250	3.000	30	40	IGEB	
COC(=O)c1ccc(N2C(=O)C[C@H](S/C(=N\C#N)Nc3ccccc3Cl)C2=O)cc1	113481508	AKZIFFFXAHDRRZ-INIZCTEOSA-N	442.884	3.441	30	40	IGEB	
CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	245380322	WKLPLHUPPYUENY-GNADVCDUSA-N	445.641	3.428	30	40	IGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(OC)cc2Cl)C1=O	409082145	RUHUMOBXZAKGLE-ZSOIEALJSA-N	425.890	3.315	30	40	IGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)cc1	409308202	WQNWMFWPDNQTTO-UHFFFAOYSA-N	444.285	3.155	30	40	IGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NCCc1ccccc1	409341729	BQKDPLQFMFWEAP-UHFFFAOYSA-N	449.580	3.154	30	40	IGEB	
O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2ccc(F)cc2F)c1	13041666	HMXKEGQREDVUEH-UHFFFAOYSA-N	443.497	3.016	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(OC)cc3)NC2=O)cc1	13658643	SCDNONCTKXFKCV-KRWDZBQOSA-N	427.482	3.120	30	40	IGEB	
C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1	13677659	GVRMKUUJMXOWGE-QGZVFWFLSA-N	430.526	3.299	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1)c1cc2ccccc2o1	18208665	CGARAMBSXQSBIU-HXUWFJFHSA-N	438.505	3.405	30	40	IGEB	
CCOc1ccccc1NC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1	30587745	SSTAISUYMRKAPU-UHFFFAOYSA-N	436.493	3.447	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1	102519079	HZZWMBFYLUYZRJ-YDJIHCHBSA-N	440.452	3.370	30	40	IGEB	
C/N=C1/S/C(=C\c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C(=O)N1C	408848783	SRKSAUVLKFLVCR-QIHNDPBESA-N	429.473	3.384	30	40	IGEB	
CN1C(=O)COc2ccc(C(=O)CSc3nc(O)c(C#N)c(-c4ccccc4)n3)cc21	8844185	IYFGCSVHJHGWOA-UHFFFAOYSA-N	432.461	3.051	30	40	IGEB	
COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1OCC#N	8863507	HDTIDBFJDCXKIZ-YBEGLDIGSA-N	442.294	3.130	30	40	IGEB	
N#Cc1c(CCCNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)n[nH]c1N	9157026	RDUNNFVUKDBEER-UHFFFAOYSA-N	431.525	3.199	30	40	IGEB	
CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	13098915	GZJJRLLNLDKEMU-UHFFFAOYSA-N	432.568	3.320	30	40	IGEB	
CCOc1ccc(S(=O)(=O)Oc2c(C)cccc2/C=N/N=C2\NC(=O)[C@@H](C)S2)cc1	13306198	BCICZDFNYUJICJ-STCDJXRXSA-N	447.538	3.103	30	40	IGEB	
COc1ccc(CCNC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1OC	13769376	MXSLEMNSXDPEGR-UHFFFAOYSA-O	440.951	3.418	30	40	IGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(OC)c1OC	17160508	RERBDABYWOMYKR-HXUWFJFHSA-N	441.480	3.246	30	40	IGEB	
COc1ccc(C/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)cc1OC	59409591	GMVIRSAADBNHLX-MXJLDLDKSA-N	428.485	3.433	30	40	IGEB	biogenic
COc1ccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	100199448	IRIIAMSTIUZHDH-DQVGOMMTSA-N	433.420	3.250	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	102698538	VRQVENFYQRODFU-WHFQQUSYSA-N	446.569	3.446	30	40	IGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OCC#N)C1=O	409054090	RDPRFMVXUSHEBU-JXAWBTAJSA-N	434.473	3.450	30	40	IGEB	
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3OCCC[C@@H]31)C(=O)C(=O)N2c1ccccc1	8453223	SQDQHAHNHIOMCY-XYURVEJXSA-N	433.460	3.098	30	40	IGEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1	9556412	DDXVVDJYELPWOL-LJQANCHMSA-N	445.537	3.098	30	40	IGEB	
C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1Br	12532665	HRYFUALBRRHXOS-UHFFFAOYSA-N	433.306	3.218	30	40	IGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c(C)n1	13689966	KZMRLBOOEHSXHU-HXUWFJFHSA-N	435.459	3.098	30	40	IGEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C[C@@H](C)O1	13785527	CSGMGQHZWLTNJH-GGPKGHCWSA-N	429.524	3.209	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)cc1	32508300	ZEAJAWFYGPVCGB-SBONIWPVSA-N	428.579	3.456	30	40	IGEB	
COc1ccc([N+](=O)[O-])cc1/C=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	33757026	XDIVXCLOIZIXDW-JCMHNJIXSA-N	440.508	3.215	30	40	IGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccccc5F)CC4)[C@H]3[C@@H]3O[C@@]132	59410291	KIZXOVDPLWWWDO-LYIAMYLRSA-N	428.548	3.473	30	40	IGEB	biogenic
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1	101317548	RVFJTAGKELLEKQ-SFEJASTKSA-N	442.562	3.277	30	40	IGEB	
C=CCN1CCN(C(=O)Cn2nc(C)nc2C)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	257203112	AOSWXGKOSRRMNM-NRFANRHFSA-N	449.580	3.092	30	40	IGEB	
COc1ccc(-c2cnc(N3CCN(C(=O)C4(C#N)CCCC4)CC3)c3nccn23)cc1	2055713223	IISKDIRUECLONH-UHFFFAOYSA-N	430.512	3.137	30	40	IGEB	
N#CC1(NC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)CCCC1	9217317	UCEXOLAVSRZRCC-UHFFFAOYSA-N	448.570	3.047	30	40	IGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c(C)n1	13736579	CFTYOCBAMAPMSD-IBGZPJMESA-N	428.920	3.277	30	40	IGEB	
COc1ccccc1N1CCN(Cc2cc(=O)c(OC/C(O)=N/C3CCCC3)co2)CC1	56949822	KMOSJHZTZLGOOK-UHFFFAOYSA-N	441.528	3.249	30	40	IGEB	
C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	57061432	LEGGIMPVMPAEQK-FQEVSTJZSA-N	427.508	3.288	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309121	XOXLFNMRGRDFLA-RRQHQGNBSA-N	448.541	3.069	30	40	IGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	101310716	FUTRSGDLKAKFEC-SJYAKKJOSA-N	432.542	3.287	30	40	IGEB	
CCOc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O	102857470	NETUDRZANOYAKQ-CMBUBREUSA-N	429.494	3.453	30	40	IGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)c1	102932042	AVAXDWPGVVODGJ-HOGKFDNTSA-N	447.491	3.412	30	40	IGEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)s1	225250927	KJXZKONGGLAPDS-SNVBAGLBSA-N	432.980	3.263	30	40	IGEB	
CN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O	2366583	NXKUPCCRSKDGFP-UHFFFAOYSA-N	449.484	3.494	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O	19015641	ZZXBTEHJMIJEJX-HSZRJFAPSA-N	426.520	3.473	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1C	96295622	CEKBHIWJHRTRDT-OAQYLSRUSA-N	432.480	3.264	30	40	IGEB	
C=C[C@@H](C)n1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(C)c(C)n23)n(C)c1=O	96306431	BZXWNOLVGFHQJX-LLVKDONJSA-N	442.317	3.265	30	40	IGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)c1	102534325	CBYGMHKZFHIOFC-HOGKFDNTSA-N	447.491	3.412	30	40	IGEB	
C=CCN(c1ccc(C(=O)N(CC)Cc2nc(-c3cccs3)no2)cc1)S(C)(=O)=O	218394451	DPUWISANIUZVCV-UHFFFAOYSA-N	446.554	3.412	30	40	IGEB	
CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)c4ccccc4C3=O)cc2)s1	3101761	PCNXKVWBYFQSIU-UHFFFAOYSA-N	440.506	3.276	30	40	IGEB	
C=CC/N=C1/S[C@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1S(=O)(=O)c1ccccc1	3327432	BVMMXYHHFDPFCA-KHOFPDMRSA-N	443.550	3.199	30	40	IGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1	3424110	COTVJFMIDUXLRL-HNNXBMFYSA-N	430.482	3.293	30	40	IGEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1	10022346	MSTHCBDJZCJQIV-DHZHZOJOSA-N	436.508	3.488	30	40	IGEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccnc1	19857949	VXHDNWGFOLWMBG-MDASCCDHSA-N	438.505	3.077	30	40	IGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	95536880	PQKYWFSJUVZYOK-FQEVSTJZSA-N	432.436	3.460	30	40	IGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)ccc1OCC(C)C	102175644	MOJWQPDBELFZCY-MOBKVPTQSA-N	437.540	3.408	30	40	IGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	102596921	WLOFSCXKPNRHFK-WNJSPFFUSA-N	442.606	3.349	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1cc2ccccc2o1	9041863	ONGAHFUSWAPNCD-HOGKFDNTSA-N	432.476	3.187	30	40	IGEB	
C=CCNC(=O)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1	9118373	HBPXBEMXDCWFSV-HNNXBMFYSA-N	446.552	3.057	30	40	IGEB	
N#Cc1cnn2c(O)cc(CSc3nnc(-c4cccc(Br)c4)o3)nc12	40127666	IJWOZHNGKYLMHV-UHFFFAOYSA-N	429.259	3.411	30	40	IGEB	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(Cc3ccc(C#N)cc3)C2)C1	40149639	CGGVPONFUGTVFS-LEWJYISDSA-N	426.561	3.286	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318198	QEFUTVMADZPDBZ-RRQHQGNBSA-N	432.542	3.287	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1	102876302	LZOCGVFNTKVOSD-NHFXJNLRSA-N	444.890	3.233	30	40	IGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccc(I)c1	408742027	UJFSNAAJBRCHJU-LEBHLANCSA-N	449.273	3.058	30	40	IGEB	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCC(N)=O	409220006	SOWOQXNCYXHICA-UHFFFAOYSA-N	431.872	3.341	30	40	IGEB	
CC(C)CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCC#N)nnc12	575615909	KWCFQNHDWZFDPY-UHFFFAOYSA-N	426.546	3.092	30	40	IGEB	
Cc1cc(Nc2nc(C(=O)NCc3ccncc3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585293485	IBSQYXCEWYEEEM-QGZVFWFLSA-N	448.556	3.013	30	40	IGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1	8919709	UFPCYUWUGNLQJK-YDJIHCHBSA-N	444.890	3.233	30	40	IGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1	9510400	UFXQPBCUOJFEMX-OEPKORKXSA-N	438.880	3.370	30	40	IGEB	
COc1cccc(/C=C2\Oc3c(CN(C)C)c(O)c(CN(C)C)c(C)c3C2=O)c1OC	11865250	LGHANZOPMRUFPP-ODLFYWEKSA-N	426.513	3.457	30	40	IGEB	
Nc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(OC(=O)c2ccccc2)cc1	13839614	WFYMSLVCNMADQC-GOSISDBHSA-N	428.448	3.136	30	40	IGEB	
C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015346	GPQLFCNTOCSBFK-HSZRJFAPSA-N	426.520	3.473	30	40	IGEB	
CCOc1ccccc1/C=N/O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	32957777	OULSRJXUUNLNRC-BXDFRRGMSA-N	445.541	3.248	30	40	IGEB	
Cc1ccc(S(=O)(=O)N2CCN([C@H](C#N)c3ccc(Br)cc3)CC2)s1	95468707	CPJAHNCKTMTVLY-MRXNPFEDSA-N	440.388	3.390	30	40	IGEB	
C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@H]1CCCN12	100201823	GJGMEQXVOWSZFX-HSGJQSDISA-N	447.922	3.352	30	40	IGEB	
CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(F)cc3)CC2=O)CC1	100428848	BFPJYBLQETXOGG-UHFFFAOYSA-N	443.563	3.039	30	40	IGEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)C(C)(C)C	248259863	MDZHGXRGYUZIAU-XLAORIBOSA-N	443.341	3.436	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cccc(OC)c3)o2)cc1	408874271	ATSVUDNZWJBABQ-AFUMVMLFSA-N	449.463	3.470	30	40	IGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F	6551660	IPGSGMVZEDCNSK-QFIPXVFZSA-N	441.503	3.353	30	40	IGEB	
C=CCc1cc(OC)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	12922887	WQYHMDGJOGWDML-UHFFFAOYSA-N	430.526	3.226	30	40	IGEB	
C[C@@H](c1nc2ccccc2n1C(F)F)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	31296258	DXRZNPPLXKRNOW-HNNXBMFYSA-N	445.495	3.371	30	40	IGEB	
Cc1c2c(cc3c1O/C(=C/c1ccc(F)cc1)C3=O)CN([C@@H]1CCS(=O)(=O)C1)CO2	57176060	AWWDXSOOSHHADS-RZWALYHJSA-N	429.469	3.089	30	40	IGEB	
CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309173	RTTLTPADKIEKHX-SBONIWPVSA-N	444.578	3.238	30	40	IGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1	408898912	NEPFKUMKWFYFSP-ATVHPVEESA-N	439.265	3.436	30	40	IGEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc(OC)c1O	9933308	LZXHDGITASCTMV-WQRHYEAKSA-N	438.505	3.359	30	40	IGEB	
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1	11913809	ZIUPZKZIILUHHU-FUHWJXTLSA-N	449.887	3.245	30	40	IGEB	
CC(C)n1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	12558765	JSGSJXRSVRAUTP-ZMOGYAJESA-N	432.484	3.029	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100975403	LYGPOKZVGMQIDD-MLSMKVKPSA-N	445.566	3.341	30	40	IGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O	102526315	CPFJGERPRCJRBQ-LFVOPCPISA-N	445.855	3.341	30	40	IGEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	112254793	UVHMAZDEBXDTNB-GIDUJCDVSA-N	426.139	3.325	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	702715	FGNDSBAYHWYTQB-QRWLVFNGSA-N	427.453	3.363	30	40	IGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OCC)c1O	3659423	XMWDYFXPACSTDW-XDHOZWIPSA-N	435.480	3.359	30	40	IGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@]12C(=O)Nc1ccccc12	6545786	XQDHFJMJHJBIOX-ODCWNRFASA-N	430.460	3.041	30	40	IGEB	
COC1(OC)OC2=C(C(=O)c3ccccc32)[C@H](c2ccc([N+](=O)[O-])cc2)C1(OC)OC	8445495	BXHRHPNMMHDNQK-SFHVURJKSA-N	427.409	3.252	30	40	IGEB	
C(=N/Nc1nc(Nc2cccc3ccccc23)nc(N2CCOCC2)n1)\c1ccncc1	8701706	VFKXVMJBMIQJDP-PCLIKHOPSA-N	426.484	3.446	30	40	IGEB	
C=CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc21	9670124	WAAQEJSGLYZQGM-UHFFFAOYSA-N	434.443	3.487	30	40	IGEB	
CC(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302272	PMULJQVOEVFKBT-LPDJZZSPSA-N	444.578	3.490	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102930308	RJKDVZZQSYQPSO-UYAGBXLBSA-N	438.436	3.204	30	40	IGEB	
CCCN(CCC)C(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	409200720	ISMCSQSOWXEDHO-AQTBWJFISA-N	431.514	3.282	30	40	IGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)cc1	4766620	QAHWZNRFYLUNTD-DYHNYNMBSA-N	439.508	3.491	30	40	IGEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCCOC	8915655	HLKYVFQLPSTIJZ-AREMUKBSSA-N	444.487	3.370	30	40	IGEB	
Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN(C)C)cc1	20219544	VWBUMPRGVYBDBO-OAQYLSRUSA-N	432.524	3.399	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	103972177	PICFDAVXCDOIRO-YDJIHCHBSA-N	441.480	3.171	30	40	IGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	245229109	NKOGVINBCWFULR-JJLMKFHGSA-N	436.477	3.233	30	40	IGEB	
CC(=O)N1CCN([C@@H]2CC[C@@]3(c4ccccc4)CCN(c4ccc(C#N)cn4)[C@H]3C2)CC1	306135202	OKQRVGTUIPLKAY-USZFVNFHSA-N	429.568	3.187	30	40	IGEB	
COc1ccc(OC)c(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	408530714	FRNIBLPMWHYWBT-AWEZNQCLSA-N	435.358	3.324	30	40	IGEB	
Cc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(I)cc3)C2=O)c1	408533814	KTMHWWVQQKTUBX-HNNXBMFYSA-N	447.232	3.201	30	40	IGEB	
C=CCn1c(SCC(=O)C(C(=O)OC)=C2Nc3ccccc3N2)nc2ccccc2c1=O	9244749	LELGPPVXHZIWCL-UHFFFAOYSA-N	448.504	3.166	30	40	IGEB	
COC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C	13953861	ZUENFJOFDSXRKF-UHFFFAOYSA-N	425.278	3.401	30	40	IGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CNC(=O)c2cc(C)cc(C)c2)nc1C	24831040	ORMJCXSYUWKXRN-UHFFFAOYSA-N	442.570	3.170	30	40	IGEB	
Cc1c(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc2n1Cc1ccccc1C#N	59139715	BKJHARPHXKWFMG-UHFFFAOYSA-N	428.517	3.468	30	40	IGEB	
COc1cc(/N=C2\N=C(O)S\C2=C\c2ccc(OC)c(OCC(N)=O)c2)cc(OC)c1	95473236	HPDXKKWYIMHXRJ-CNHKJKLMSA-N	443.481	3.308	30	40	IGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)cc1	101309311	TWYLLKMLEIMINV-SBONIWPVSA-N	444.578	3.156	30	40	IGEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)c1	220217907	BIFCEADQWUOESO-HNNXBMFYSA-N	434.514	3.062	30	40	IGEB	
COC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)c2C)cc1	408586125	BJKSOBRHJLPQED-WXAOVAFWSA-N	431.492	3.412	30	40	IGEB	
C=CCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC	408594529	SQPQMKDTFHDFIE-UHFFFAOYSA-N	438.933	3.163	30	40	IGEB	
COc1cc([C@@H]2NC(=NC#N)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408731965	RGYBWUCIDVSOJB-NRFANRHFSA-N	435.440	3.116	30	40	IGEB	
Cc1ccc(NC(=O)COc2cccc(C=Nn3c(O)nc4ccccc4c3=O)c2)cc1	409355965	FSARJIOILIOLQN-UHFFFAOYSA-N	428.448	3.310	30	40	IGEB	
NC(=O)C(=NNc1cccc(Cl)c1)C1=NC(=O)/C(=N/Nc2cccc(Cl)c2)S1	409415738	UFQYQJCUFYBTHQ-VLIYBTCBSA-N	435.296	3.344	30	40	IGEB	
C=CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(F)cc2)cc1	8915365	UPGCDXJJHFSKMR-HLIPFELVSA-N	438.377	3.494	30	40	IGEB	
C=CCOC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)O)C1	12370888	HQKQHTTWUFGNQG-OAQYLSRUSA-N	436.464	3.329	30	40	IGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	13176237	YIVKTDFKESXFNS-RKRZTECPSA-N	438.933	3.323	30	40	IGEB	
O=C(NCCC(=O)N1CCCS/C1=N\CCc1ccccc1)c1ccc([N+](=O)[O-])cc1	16044818	KNLVKEMNNARWRA-GYHWCHFESA-N	440.525	3.279	30	40	IGEB	
CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1	19999616	IYFGYPYATRZMHF-HXUWFJFHSA-N	442.537	3.057	30	40	IGEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101309959	PFCXRHZRLDAMSS-VDIKGSQVSA-N	432.542	3.287	30	40	IGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314695	ZKOMEJCNEYJINQ-DZNXQGIDSA-N	436.505	3.117	30	40	IGEB	
C=CCN(c1ccc(C(=O)NCc2ccc(OC(C)C)c(OC)c2)cc1)S(C)(=O)=O	218389153	OWXDHHIRCYPRPY-UHFFFAOYSA-N	432.542	3.364	30	40	IGEB	
CCOc1cc([C@@H]2NC(=O)N(N)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408730774	INSPXEJXOCEFMW-NRFANRHFSA-N	440.456	3.376	30	40	IGEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C1(C(=O)NC2CCCCC2)CCCC1	4570705	QAKRJJVSJYOPCK-UHFFFAOYSA-N	430.549	3.478	30	40	IGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9380468	UEKFVYMAJFLZER-UYAOXDASSA-N	438.436	3.361	30	40	IGEB	
O=C(Cc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	12699448	FFEBEGICLUPYBF-UHFFFAOYSA-N	430.486	3.027	30	40	IGEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1	57486063	GZNYEJVGPRLRJY-FNWSHLARSA-N	441.509	3.462	30	40	IGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	102881711	ROSDCYMUUHATRS-HVESIFNPSA-N	444.513	3.042	30	40	IGEB	
Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	145402599	PSVWNFJDGYFQGC-PCLIKHOPSA-N	438.553	3.329	30	40	IGEB	
Cc1ccccc1CCC(=O)N1CCOC[C@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	306141381	VTYWMZBQGVNECI-DHLKQENFSA-N	434.540	3.083	30	40	IGEB	
COC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2C)cc1	408590056	NYOLBFSHCANVEE-PIQXZSTJSA-N	443.503	3.268	30	40	IGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1	409404033	JTODYMYVIYRAOI-LATRNWQMSA-N	448.435	3.322	30	40	IGEB	
CCOc1ccc(/C=N/n2c(N)c(C(=O)NCCCOC)c3nc4ccccc4nc32)cc1	2253204	YAKKEHOLICFIMV-JFLMPSFJSA-N	446.511	3.214	30	40	IGEB	
Cc1c(NC(=O)[C@@H](C)O/N=C/c2ccccc2OC(F)F)c(=O)n(-c2ccccc2)n1C	3329299	IDIRFCNRNFJFOO-VSRRSJTHSA-N	444.438	3.464	30	40	IGEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccc(C(=O)O)cc2)NC1=O)Nc1cccc2ccccc12	9493111	JOYKOAJOWSDGJN-BBMHEYIBSA-N	446.488	3.488	30	40	IGEB	
COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)N(C)C	9661758	VBFFJWNXNVBUCF-UFFVCSGVSA-N	446.305	3.247	30	40	IGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	34092386	GVKBWSBLZJJGMG-ONTRVFCTSA-N	440.540	3.319	30	40	IGEB	
C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccccc1	100913102	PKMHHKDVJUFVOV-CAUPHXMNSA-N	429.479	3.442	30	40	IGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1	102541395	SUDOJMCQYHKZNF-QOJBNDRUSA-N	436.487	3.074	30	40	IGEB	
CCOC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409407419	UANNUFXAELBCEX-MWDDYTRKSA-N	437.279	3.076	30	40	IGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OCC	104674279	YPQXIFIOACTGQX-MBZGMTBISA-N	433.302	3.388	30	40	IGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC	108043135	JVLMHHPYXRHVCT-OQLLNIDSSA-N	428.828	3.006	30	40	IGEB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	226046918	KYXJQFJYPXZBBA-UHFFFAOYSA-N	427.526	3.290	30	40	IGEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccccc2C#N)c1	409410126	ZEPBXMOWNXHLGH-WDIJOQRFSA-N	440.503	3.344	30	40	IGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1	1004106	IMGZODUTNLTISH-UHFFFAOYSA-N	429.567	3.485	30	40	IGEB	
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	2448988	SMHLSWZQHKGAOH-FSJBWODESA-N	434.506	3.338	30	40	IGEB	
COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1	8397066	PTPPIKDNDLICAT-NFFVOIMASA-N	427.482	3.072	30	40	IGEB	
COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@@H]21	8972244	FROGISDDCMUVBR-GBAAUQCPSA-N	447.447	3.243	30	40	IGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl)C1CC1	8974911	KROTXHSGEACMDF-PQKGRCELSA-N	449.779	3.114	30	40	IGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)ccc1O	9019972	CJJDKHXVKDSPAL-NRFANRHFSA-N	441.480	3.333	30	40	IGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	19927966	NZNHBZWRPQRDJM-NRFANRHFSA-N	442.487	3.373	30	40	IGEB	
Cc1ccc(O[C@H](C)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c(Br)c1	58268437	LKICCWSZAQXVHV-OAHLLOKOSA-N	429.318	3.140	30	40	IGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC(OC)OC)cc1	66088856	BASHJLPCXWCBSJ-NRFANRHFSA-N	441.480	3.291	30	40	IGEB	
CCCCCCCCn1c(N/N=C(\C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	100167869	RMNHFZHXAAUEEV-MFKUBSTISA-N	426.521	3.326	30	40	IGEB	
Cc1cc(C)c(N(C[C@H](O)Cn2cc(/C=N/O)c3ccccc32)S(C)(=O)=O)c(C)c1	100902771	RFUDFYNZJVQJFU-XLHYMUBZSA-N	429.542	3.202	30	40	IGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309718	YHLYZPJSPLEYIQ-DMAVKIAKSA-N	439.002	3.168	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c(C)c1	102925875	JWXFYVXOBKFIJH-HOGKFDNTSA-N	438.524	3.386	30	40	IGEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)cc1	34880852	NYOIQMLLVXROMK-UHFFFAOYSA-N	443.479	3.403	30	40	IGEB	
COc1cccc(OC)c1C(=O)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3	35311930	CWBCJSZFIYNKBK-UHFFFAOYSA-N	434.452	3.084	30	40	IGEB	
COc1ccc(-c2nc(NCc3ccccc3CN3CCOCC3)nc(O)c2C#N)cc1	40130001	RFAUJLIBSJUGEU-UHFFFAOYSA-N	431.496	3.174	30	40	IGEB	
Cc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)o1	100452232	DVEHVEQATYNJMM-MRJHHRETSA-N	434.496	3.065	30	40	IGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102865094	BDMPFBTWTRGRKW-NHFXJNLRSA-N	440.452	3.370	30	40	IGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	103715795	JSZKWYHMLPEIIR-CQSZACIVSA-N	442.313	3.357	30	40	IGEB	
CCOc1c(I)cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc1OC	409109050	XCLPFUQLUZVHQI-NVMNQCDNSA-N	442.213	3.448	30	40	IGEB	
COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C)cc1)C1=C(N2)c2ccccc2C1=O	3646366	AHORLBIVCZAJRA-SFHVURJKSA-N	429.476	3.047	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	9175873	MODPOOCCSPIEAP-HOGKFDNTSA-N	438.524	3.466	30	40	IGEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	13557455	JMYHRIMEWGDJQL-SKOAFDGASA-N	440.999	3.241	30	40	IGEB	
C=CCc1cccc(CN2CCN(c3c(F)cccc3[C@H](O)c3nccn3C)CC2)c1O	19291276	UYQSQVAKOUSRIS-DEOSSOPVSA-N	436.531	3.397	30	40	IGEB	
C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S	32303469	PTRVCICYKILIEH-SQFISAMPSA-N	428.582	3.092	30	40	IGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1	32502929	OLONVTVCIUTWMA-QNWGQDPCSA-N	434.970	3.493	30	40	IGEB	
N#C[C@H](C(=O)C1CCN(C(=O)c2cccnc2)CC1)c1nc(O)c2ccc(Cl)cc2n1	40150580	WSVTZPLZENTFHG-QGZVFWFLSA-N	435.871	3.112	30	40	IGEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311084	ISENVSQBVQMUBI-FTOQEHEOSA-N	426.869	3.370	30	40	IGEB	
C#CCN(C(=O)[C@H]1CC(c2ccccn2)=NO1)[C@@H]1CCOc2ccc(Br)cc21	1538199383	RFPXSQHPAMIJGM-UYAOXDASSA-N	440.297	3.323	30	40	IGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11851626	LYGPOKZVGMQIDD-NKWDDMGQSA-N	445.566	3.341	30	40	IGEB	
COc1cccc(NC(=O)CN2CCN(c3nc(CC(C)C)c4c(c3C#N)CCC4)CC2)c1	13608749	YXBUNEFUSYKNNA-UHFFFAOYSA-N	447.583	3.410	30	40	IGEB	
CCc1c(C#N)c(N)nc(SCCSc2nc(N)c(C#N)c(CC)c2C#N)c1C#N	20840527	MGSULHIGUKCYHH-UHFFFAOYSA-N	434.554	3.137	30	40	IGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1	102523136	KYBMHEVYHJIAHK-LFVOPCPISA-N	431.872	3.425	30	40	IGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)cc1	102797468	MSHWJKYIGYCOEE-HOGKFDNTSA-N	447.491	3.412	30	40	IGEB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1C	260712691	JTWILCCKJHHICA-SFHVURJKSA-N	427.526	3.109	30	40	IGEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OC	409105873	JLUWMYHKCHHIFB-CAOOACKPSA-N	428.186	3.058	30	40	IGEB	
COc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(I)c1OC	409376301	WXGSQHGYSVDKEH-GRSHGNNSSA-N	440.237	3.298	30	40	IGEB	
C=CCn1c(SCNC(=O)c2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCC3	3245234	FQHAFZYEYKEMEO-UHFFFAOYSA-N	441.534	3.341	30	40	IGEB	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3ncnn32)cc1	16971203	IOIKTVYVANCMGK-JTSKRJEESA-N	430.464	3.489	30	40	IGEB	
COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(Cl)c1)C1=C(N2)c2ccccc2C1=O	17028430	HCDREEOXJUVYLF-INIZCTEOSA-N	435.867	3.001	30	40	IGEB	
CCOc1ccc(N(CC(=O)NCCS)S(=O)(=O)c2ccc(SC)cc2)cc1	22278969	WYLJVHXLVHLCRH-UHFFFAOYSA-N	440.612	3.049	30	40	IGEB	
CN(C)c1ccc(/C=N\Nc2nc3nonc3nc2Nc2ccc(F)cc2)cc1[N+](=O)[O-]	35401611	ABPLUAZGXGHWPU-FBHDLOMBSA-N	437.395	3.316	30	40	IGEB	
C=CCN(CC(F)(F)F)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1	58103125	JWSYSQBEHSOOFC-JXMROGBWSA-N	428.432	3.348	30	40	IGEB	
C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(OCC)ccc21	100875922	PHCXKLPVUFCZAE-VHXPQNKSSA-N	433.489	3.129	30	40	IGEB	
CCOc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O	102857464	NETUDRZANOYAKQ-SZFNYVLUSA-N	429.494	3.453	30	40	IGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)ccc1O	102874722	SKFBORHOUJZHQT-JBCNATCCSA-N	441.480	3.258	30	40	IGEB	
C=CCN(c1ccc(C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1)S(C)(=O)=O	218393824	XIGXMEQPZWLPRL-UHFFFAOYSA-N	446.916	3.272	30	40	IGEB	
CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)c3ccc(O)cc3)C=C(C)C(=O)C[C@@]21C	230032994	SSFXFPCIUUFGJD-MNEQBICUSA-N	430.497	3.182	30	40	IGEB	biogenic,in-vitro