smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc2ccccc12	8872360	WGXNTSIBZWLHMU-AJBULDERSA-N	569.622	3.372	30	40	KGEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)O)ccc3C2=O)c1OC	12885469	QXRSZZLYRWBBEB-FKYOTISTSA-N	519.506	3.217	30	40	KGEB	biogenic
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147132	NPHCYIMKIVZETI-MUUNZHRXSA-N	507.562	3.037	30	40	KGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1	97954176	RLOVZQHFVHMNSB-JOCHJYFZSA-N	525.403	3.316	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	102499256	SQGZUPVNUHNGEZ-IUKMQXEJSA-N	510.587	3.165	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409037146	XQNBGLHHCCUETP-RNHBDSLOSA-N	523.010	3.472	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3O)[C@@]23C(=O)N2C(=C3C(N)=O)[C@@]3(C=C(C)C(=O)C=C3C)CC2(C)C)cc1	604403950	FOLXTYCHBRLBCX-HEVIKAOCSA-N	609.635	3.407	30	40	KGEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)N1CCOCC1	1531339366	LJHNJMPQIGMXAJ-JFLMPSFJSA-N	543.418	3.240	30	40	KGEB	
COc1ccc(OCCOc2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1	97957882	WGYZOTWSCVCEKN-XHLNEMQHSA-N	534.617	3.062	30	40	KGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	98047218	DCXGDNIWCIVWJA-MUUNZHRXSA-N	566.452	3.437	30	40	KGEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OC(=O)OC(C)(C)C	102929724	PNCMWCZGDUMTRZ-BUVRLJJBSA-N	536.563	3.384	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1	9088002	XORVXNJBLJJTAX-QFIPXVFZSA-N	500.617	3.459	30	40	KGEB	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CCC(=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)C(C)C	150409336	BXYCHALWKHBQHG-RPGSOFCISA-N	752.902	3.250	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OCC#N	408955316	QITKNJRGXQJPRD-BTDJXBJFSA-N	775.338	3.319	30	40	KGEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409240088	OGRRXZJGLIGLDN-GZTJUZNOSA-N	514.332	3.010	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)c(OC)c1	409298581	OTUFAQKNWOEALC-LBPRGKRZSA-N	504.337	3.473	30	40	KGEB	
C#CCOc1c(I)cc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])cc1I	409325709	ZWMYENIYEOGLAF-ONEGZZNKSA-N	565.061	3.188	30	40	KGEB	
CCOCCN(CCOCC)C(=O)c1csc(Nc2cc([C@H]3CCCN(CC#N)C3)nc(C)n2)n1	585293230	DPPHEQXILLCQHL-IBGZPJMESA-N	501.657	3.203	30	40	KGEB	
COc1ccccc1NC(=O)CNC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1	604404905	IXSDQMODFROUSR-SHZVTRLKSA-N	500.935	3.401	30	40	KGEB	biogenic
O=C(COc1ccccc1[N+](=O)[O-])/N=C(/NC(=O)COc1ccccc1[N+](=O)[O-])Nc1nc2ccccc2o1	100115721	MEEOSCPIEZENDR-UHFFFAOYSA-N	534.441	3.213	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(I)c2)cc1	101317685	BRTFUIPGSCUBIY-LNQCCUSDSA-N	542.420	3.144	30	40	KGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	102701123	NTDBNEJXUJVLLX-UHFFFAOYSA-N	526.575	3.359	30	40	KGEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	102876866	PNYHWRGBCSHPOP-AYWGPLOBSA-N	522.554	3.213	30	40	KGEB	
C=C1[C@H](O)[C@@]2(O)OC[C@]34[C@@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)C/C=C\CCCCCCCC)[C@H]14	104216490	RULBXOABLNFKRW-VCNYXUOPSA-N	572.695	3.305	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC	408873514	VDSYYCDUIKCQNZ-LCYFTJDESA-N	520.254	3.117	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC#N)c(Cl)c1	408943168	FGGDAARFSPABOA-RCBWWDFLSA-N	592.436	3.416	30	40	KGEB	
CCOC(=O)COc1c(I)cc(I)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408946905	IXKHGIWWCIWMHF-TZPCRGSESA-N	822.391	3.358	30	40	KGEB	
COc1ccc(C(=O)NCCC(=O)O)cc1NC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1	604404131	CUKVISJVGRVTIL-QWVSSGJLSA-N	558.971	3.489	30	40	KGEB	biogenic
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1	97980990	OCRDGJXPLTZBOJ-DKFQHHCZSA-N	560.032	3.331	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC	100254989	BODUWQAHSZBOPT-QFIPXVFZSA-N	540.569	3.124	30	40	KGEB	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	255981889	JTSDBFGMPLKDCD-XDXCLTNPSA-N	869.147	3.341	30	40	KGEB	in-vitro
CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(I)c1OCC(N)=O	408531048	NRIAWVSCTLYCPA-YBEGLDIGSA-N	523.352	3.446	30	40	KGEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cccc1OC	408833590	RWBJLVQDZXCCJP-RNHBDSLOSA-N	523.010	3.472	30	40	KGEB	
C#CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408938239	HKUOQLQSTAVIJZ-VVIXHQMUSA-N	553.036	3.481	30	40	KGEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OCC#N)c(I)c3)C2=O)o1	409399766	LPGRYIDDEVIGFJ-ZSOIEALJSA-N	633.136	3.271	30	40	KGEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC(=O)OCC	409402533	WFHFUDQKAMCTMF-UNOMPAQXSA-N	512.515	3.228	30	40	KGEB	
CCCCCCCCOC(=O)[C@@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](O)c1ccccc1	8686165	BUJQWGJSJATKQK-IZZNHLLZSA-N	547.674	3.175	30	40	KGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	16742284	LQAGKNNDMGSWOY-SSEXGKCCSA-N	527.577	3.420	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)c(O)c1	20309509	REVOXWJZPOCYBA-NRFANRHFSA-N	517.376	3.074	30	40	KGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102874588	PMYVUMURLRDMRJ-CJJGVWJISA-N	546.624	3.342	30	40	KGEB	
O=C1N[C@@H]2[C@H](CCCCC(=O)OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC[C@@H]2N1	616567887	RWYIWHCKRLMYTK-QXEWZRGKSA-N	534.397	3.267	30	40	KGEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C	254119813	IXQKXEUSCPEQRD-UGFSMJIISA-N	558.712	3.499	30	40	KGEB	endogenous,in-man
COc1ccc(C(=O)NN2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)cc1OC	3186932	BCFMQSOGRDOGMP-UHFFFAOYSA-N	515.389	3.447	30	40	KGEB	
CCCN1C(=O)[C@@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21	9330118	PZNIWLASVKYNPS-YCRBRLKKSA-N	515.566	3.098	30	40	KGEB	
CCOCCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9345377	APSRHLWVBMJBGX-BGABXYSRSA-N	501.543	3.014	30	40	KGEB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)N(c3ccccc3C)C(C)=C2C(C)=O)cc1	12463076	WNRFDOXKHBFHPO-QFIPXVFZSA-N	509.506	3.443	30	40	KGEB	
COC1=C2CC(=CC1=O)NC(=O)C(=O)C/C=C/CC[C@H](OC)[C@@H](OC(N)=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C[C@H](C)C2	100504488	VJUPWHCXVOBLIL-TVXIZELOSA-N	576.687	3.023	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC(=O)O)c(Br)c1	408957196	SJMYTSGEJLXCIZ-PYAVKXPSSA-N	700.337	3.196	30	40	KGEB	
Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1	97961129	URVZHCYFLMEAEB-LWSPANAXSA-N	625.817	3.494	30	40	KGEB	
CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC	257198407	MWEAFEMMGZZNAA-TUUGXPPXSA-N	824.925	3.406	30	40	KGEB	biogenic,in-vitro
CCCC[Sn]1(CCCC)O[C@@H]2[C@H](CO)O[C@@H](n3c(Br)c(C#N)c4c(N)ncnc43)[C@@H]2O1	263601753	LMAUJLSGHQLBDZ-AQEYTONXSA-N	601.090	3.364	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC)c(OC)c1	408959360	ZKKIFCUJEGSAIK-RXVUIVJYSA-N	621.485	3.377	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cc3cc4c(cc3nc1O)OCO4)C2=O	604404478	HPRJIXCNETYJOE-HABRCPNVSA-N	675.050	3.172	30	40	KGEB	biogenic
CCOCCCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9304850	RBHPTAVHOUKVTN-BYNJWEBRSA-N	500.515	3.214	30	40	KGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C(=O)C(=O)N2CCOC)cc1	102889400	JTZWSYWGCKSEIA-SBXHHDGASA-N	528.627	3.350	30	40	KGEB	
CCOc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)ccc1OCC(=O)N1CCOCC1	103115734	OQDUSVUUIILJIO-UHFFFAOYSA-N	541.626	3.320	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409078412	CNVIOVCGJHCNFF-JGTYQCAFSA-N	598.475	3.480	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5956272	DFGKYLMAHIRMKP-XLWYRUSESA-N	588.591	3.116	30	40	KGEB	
O=c1[nH]c2nc(SCc3ccccc3)n(Cc3ccccc3)c2c(=O)n1OS(=O)(=O)c1ccccc1	6143667	UWGBHAUHLMMCCQ-UHFFFAOYSA-N	520.592	3.044	30	40	KGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	16742408	IWLXBRCGCDQKAQ-SSEXGKCCSA-N	531.609	3.073	30	40	KGEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O	257388726	BPJPBLZKOVIJQD-WJKJVNFFSA-N	532.674	3.102	30	40	KGEB	endogenous,in-man
C#CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OC	409016829	VXVBQGAWXDULTO-KBVGCWLLSA-N	515.325	3.300	30	40	KGEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c2=O)=N1	409036796	BNNBQUMQRBFPOA-FBHQFGEZSA-N	615.449	3.314	30	40	KGEB	
COCCn1cc(C(=O)c2ccccc2OC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc(C#N)c1=O	97982615	UXMBBIVOPYTWMB-UHFFFAOYSA-N	563.632	3.300	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	103504340	ZWFSTWASODWNQD-IGSWSUAKSA-N	520.607	3.250	30	40	KGEB	
C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)s1	225503158	BXJUMAPTXMYZOJ-SFHVURJKSA-N	504.615	3.420	30	40	KGEB	
COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br	409347871	RGHVONCIGAAMNS-JTQLQIEISA-N	555.179	3.458	30	40	KGEB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3c(F)cccc3Cl)c2=O)=C(C#N)[C@@H]1c1c(F)cccc1Cl	2214551	IPOMYEICCIZIHM-ZTXRYZOMSA-N	534.371	3.486	30	40	KGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9456038	DZGPUHJTZZLQLV-HSZRJFAPSA-N	503.511	3.110	30	40	KGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	19997827	PALINOPYIZMSII-NRFANRHFSA-N	501.377	3.368	30	40	KGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@]12C(=O)N(C)c1ccc(Br)cc12	20677034	DOTMCPSMFJLIDC-OIRASMEMSA-N	513.344	3.421	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1I	106744043	NHPUSFZLCAPNLB-GHXNOFRVSA-N	583.141	3.117	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408934704	CTQLBMQDQHLCRJ-RWTNITNYSA-N	539.009	3.091	30	40	KGEB	
C=CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408955796	QVGUWINHXMWEAY-ANHJNJTBSA-N	650.470	3.377	30	40	KGEB	
CCOC(=O)COc1ccc2ccccc2c1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408956820	RWGWJNNGENXVGY-NROOFFCYSA-N	620.659	3.302	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(O)c(I)c1	408959239	YWGMIKVLUYWXEE-GVEGARIQSA-N	736.301	3.122	30	40	KGEB	
C=C(C)COc1ccc([C@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1	524730187	YUYHZJXIUVBCTE-IZIIKQMZSA-N	531.609	3.089	30	40	KGEB	biogenic
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147445	SWFKUWIYNGKSPI-SSEXGKCCSA-N	533.625	3.297	30	40	KGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@]12C(=O)N(Cc1ccccc1F)c1ccccc12	98047221	WLNITZZNEUUHFG-UUWRZZSWSA-N	662.740	3.078	30	40	KGEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223149727	GIVFVNRIQAYZGJ-LJAQVGFWSA-N	595.693	3.168	30	40	KGEB	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	97975670	ZOLQDWANVNOXBK-GZNJAABHSA-N	805.874	3.468	30	40	KGEB	
O=C1CSC(N/N=C2\S[C@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2Cc2ccco2)=N1	97981091	ZOLLKUXRPAAZGC-QSUUMFCUSA-N	522.406	3.005	30	40	KGEB	
CC[C@H](C(=O)O)[C@@H](CC)C(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118927438	PUDQFKIKBYEBIB-ABLHAPGASA-N	530.658	3.492	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2	408728079	VIPOPHZHMKTYIS-ZCTHSVRISA-N	577.686	3.121	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OCC)c(OC)c1	408948645	KVZZOHAQLAVRLV-DEKUJFBWSA-N	668.485	3.219	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32634657	PHHUPXWAKQPGEF-ONEIODHISA-N	507.556	3.222	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309861	CLUPYAVQTZMIAL-PXXWWNJZSA-N	533.716	3.408	30	40	KGEB	
COc1ccc(S(=O)(=O)O)cc1/N=N/C(=N\Nc1cc(S(=O)(=O)O)ccc1OC)C(=O)Nc1ccccc1	104267055	FKFFIBHARVZJSX-IEBJKEOESA-N	563.570	3.345	30	40	KGEB	
O=S(=O)(CC[C@H]1[C@H]2C3C4[C@@H]1[C@H]1O[C@@H]1[C@@H]4[C@H](CCS(=O)(=O)c1ccccc1)[C@@H]3[C@H]1O[C@H]21)c1ccccc1	104290888	RDAHWXUZEXQKRR-GIQCNJOUSA-N	526.676	3.233	30	40	KGEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	108144246	YJPSKRNRJHXLOK-UHFFFAOYSA-N	510.576	3.393	30	40	KGEB	
C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)s1	225503190	BXJUMAPTXMYZOJ-GOSISDBHSA-N	504.615	3.420	30	40	KGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-]	409407727	GYRDJJPFMLTQLF-VAGKCERXSA-N	502.439	3.263	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(C)N=2	59418439	CBBPYMHFKJYECA-GJFKPFFXSA-N	520.607	3.380	30	40	KGEB	
COc1ccc([C@H]2N(/C(CN3CCOCC3)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccccc2)cc1	97961993	HGBGWPBQUJCXPD-AJASBIQKSA-N	598.747	3.128	30	40	KGEB	
COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)N1CCOCC1	409290584	MJZKYMRAMATTIS-UHFFFAOYSA-N	543.418	3.411	30	40	KGEB	
CC(C)[C@H](NC(=O)CCC(=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)C(=O)N[C@H](C(=O)O)c1ccccc1	150344787	CZYFGJSZHBPKMW-YGRUXDBUSA-N	694.822	3.196	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)cc1Br	409276653	URWRKXVHMHQGPJ-UHFFFAOYSA-N	538.196	3.239	30	40	KGEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1cccc(I)c1	408536020	PNTAEBVQXVNJTM-CQSZACIVSA-N	559.101	3.497	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c([N+](=O)[O-])c4)c(=O)n32)cc1	408850980	SSPYKYFTROZPQJ-DLBLZJNESA-N	535.578	3.280	30	40	KGEB	
CCOc1cc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	408969616	QTODDULPRLFSNG-BUVRLJJBSA-N	529.579	3.129	30	40	KGEB	
COc1ccccc1N1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1	71134427	LXHSPPHAGJZQAA-UHFFFAOYSA-N	517.607	3.395	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C	102520033	SDFLFVSHVQQACN-BUANBSPESA-N	543.617	3.207	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409085513	ZPYXIMQNGUXIRB-FJWZAKCXSA-N	568.449	3.472	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	9312998	KOSZRMIHTFCKMR-XMMPIXPASA-N	505.527	3.340	30	40	KGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Br)c1	53319108	YBRPTKOXQIJIIM-NRFANRHFSA-N	550.475	3.229	30	40	KGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1	103137388	KGMNHXZRJFUWCG-UHFFFAOYSA-N	571.677	3.422	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	36638681	FFUQTTDCNYKDLA-HFYCICGMSA-N	515.657	3.424	30	40	KGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)c1	59418387	JKRFXMDMUHWLCL-LWUPDDLQSA-N	520.607	3.380	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCC	408948824	KXPYBVSIJMNICC-DEKUJFBWSA-N	668.485	3.219	30	40	KGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OC(C)=O	409365765	OMNSYTCBLURSBV-UHFFFAOYSA-N	511.126	3.443	30	40	KGEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)cc1OC	9290546	FJQOYTFVASFXKR-BGABXYSRSA-N	501.543	3.094	30	40	KGEB	
COc1cc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OCC(C)C	13101852	YRBKLPVMIPOKKT-BUVRLJJBSA-N	506.650	3.071	30	40	KGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1	409286686	ZIKKEHJKLHGYQL-UHFFFAOYSA-N	594.260	3.358	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC(=O)O	409407959	OGPDYMVIVYGRDM-FCIDVOKBSA-N	542.180	3.215	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1C	8893014	JGTLRTWBMQHBAU-DEOSSOPVSA-N	509.603	3.452	30	40	KGEB	
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)NC[C@H]1CCCO1	70697463	KLZUNQZIEUPICU-AMMWOJBFSA-N	529.674	3.437	30	40	KGEB	biogenic
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)N[C@H](C(=O)O)[C@@H](O)c1ccccc1	70698458	NWOFFNFNWVQAQS-ZWAFWPDYSA-N	609.716	3.445	30	40	KGEB	biogenic
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)O)c([N+](=O)[O-])cc1OC)C(=O)Nc1ccccc1	263607623	SDLXZYXLQUWDNF-UHFFFAOYSA-N	653.564	3.162	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(OC)c4OCC#N)c(=O)n32)cc1OCC	408948397	RKQWBSFMRWFDMU-JDQXFBDKSA-N	675.501	3.331	30	40	KGEB	
CCOC(=O)c1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C/c2cc(OCC)c(OC(C)=O)cc2Br)cc1	408980044	TXRNKFHJFZOGLA-RPPGKUMJSA-N	584.387	3.309	30	40	KGEB	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@H]1C[C@@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1	504102476	OBMNJSNZOWALQB-TZXBAUPHSA-N	766.918	3.302	30	40	KGEB	biogenic
CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CCC/C=C/[C@H](CO)C[C@@H](C)[C@@H](C)O	1772591033	BTOPPECNQOULOW-KTQQFVFLSA-N	589.855	3.350	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](OC2=C(CC=C(Cl)Cl)C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5430765	YDEPCCXLMFQLMY-ZBDVVHIFSA-N	613.399	3.129	30	40	KGEB	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)NCC(C)(C)[C@H](O)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70697338	AAMAVZLXHPHUDQ-UOWTUKFRSA-N	617.736	3.301	30	40	KGEB	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	97939681	PDQVVNCQRZRKFZ-CCMJGWDWSA-N	534.587	3.218	30	40	KGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)nnc12	103120879	MOPMRMXZIFAZEA-UHFFFAOYSA-N	530.591	3.288	30	40	KGEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2cc(Br)c(O)c(Br)c2)cc1	104144986	LQULGMKYMZRCNT-XKZIYDEJSA-N	614.334	3.427	30	40	KGEB	
O=S(=O)(OCC(COS(=O)(=O)c1ccccc1)(OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1)c1ccccc1	150390054	NHMDEJZFGIQJGH-UHFFFAOYSA-N	668.745	3.305	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037066	XIPAAIXCFGLHBX-WCDDXEHASA-N	715.535	3.322	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5956364	DVTUVARBTBDACU-BMLQBVLXSA-N	572.592	3.094	30	40	KGEB	
CC(C)[C@H](NC(=O)CNC(=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	12659522	UIDVJMXFGYZPGV-YKGITGOOSA-N	517.667	3.024	30	40	KGEB	
N#C/C(C(N)=O)=c1/s/c(=C\c2cn(-c3ccccc3)nc2-c2cccs2)c(=O)n1-c1ccc(Cl)cc1	97981763	RXEUAAIIWCWBNZ-DCECRPPISA-N	530.034	3.455	30	40	KGEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102885798	FQBCKERYZFXQOB-NPJIAGGLSA-N	508.571	3.001	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccsc1	118920347	VKBOHJHIWYNRGG-BONFRUADSA-N	555.693	3.267	30	40	KGEB	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](OC(C)=O)[C@@H]21	245380197	SZQWAXGDCUONOB-JPAXFZQGSA-N	552.664	3.408	30	40	KGEB	biogenic,in-vitro
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)=O)C3)cc1	3007245	NEIHSTRWIJGQSM-UHFFFAOYSA-N	517.629	3.054	30	40	KGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C	15980408	AQYRXRUCKCYFHZ-YKLHELRZSA-N	518.592	3.393	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1OC	85413302	SXJFQHBZMNWZPH-HSZRJFAPSA-N	521.526	3.306	30	40	KGEB	
CCCCCCCCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	102697239	AFHOBNFLQRBJCA-VZCXRCSSSA-N	529.732	3.371	30	40	KGEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1	408536032	POQYLIBKSMESHS-MRXNPFEDSA-N	505.268	3.069	30	40	KGEB	
COC(=O)COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408749352	GCIQBFWFHLWGFR-SWNXQHNESA-N	535.092	3.355	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccccc2)o1	408959060	YELPZUVZANIXRX-IGSAFADJSA-N	534.569	3.467	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	409044726	WWUDUVBFYKHQBG-XNTDXEJSSA-N	515.325	3.301	30	40	KGEB	
N#C[C@H](C(=N/NC(N)=S)/C(=N\NC(N)=S)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	8653166	UXUWNIAETPUALY-AHPMKFDQSA-N	503.444	3.286	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	9232515	IJCYEZKGZCNTAD-SBXHHDGASA-N	522.554	3.213	30	40	KGEB	
O=[N+]([O-])c1cc(Br)cc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)c1O	408721007	IATKCLZHCOXFCE-SCDVKCJHSA-N	550.127	3.185	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1	408770097	SSWYGXKWRRWLAK-FBHQFGEZSA-N	509.609	3.161	30	40	KGEB	
COc1ccc(CN(/N=C/c2cccc3ccccc23)c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1[N+](=O)[O-]	8439783	GWKKRBCRGDKLOA-RWPZCVJISA-N	527.541	3.081	30	40	KGEB	
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)NCCc1c[nH]cn1	70691984	SFBRIYGBUOEWSA-MVRZZEOJSA-N	539.673	3.224	30	40	KGEB	biogenic
CCOC(=O)/C(=C\NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(=O)c1ccccc1	104302258	DLXAPOPTPPWGIB-SILNSSARSA-N	510.597	3.499	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	409038899	FVMDAVJASGRALX-KYRGTEIWSA-N	592.670	3.314	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409390959	WPDQBENQPHWCTA-ULWNEYHBSA-N	542.661	3.015	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n32)cc1	2049327	JHLQBNRUVOGCHO-GTWFGUSFSA-N	548.617	3.297	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c1C	9271560	VITBVRCLYJATSX-LJQANCHMSA-N	504.381	3.321	30	40	KGEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cccc1OC	408938271	HLQIEVWHQSVCCH-WWNGRIQCSA-N	550.633	3.389	30	40	KGEB	
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(C)cc1	15105881	MMSXINWXYSMOQB-QQZLWEHYSA-N	530.643	3.235	30	40	KGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C	15980412	AQYRXRUCKCYFHZ-WRVMIKOWSA-N	518.592	3.393	30	40	KGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102884909	AREWMDOODGRNJT-YDJIHCHBSA-N	550.545	3.422	30	40	KGEB	
Cc1ccc(S(=O)(=O)NC(=O)C(=NNc2cccc(Cl)c2C)C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	8694646	WMCVRHBLLXAVLP-UHFFFAOYSA-N	563.057	3.043	30	40	KGEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2CCCN2CCOCC2)cc1	15911277	UZLRYPDZCHDNTE-MCMRFMRISA-N	527.603	3.286	30	40	KGEB	
CN1[C@H]2C[C@H](OC(=O)[C@@H]3CC[C@@](C(=O)O[C@H]4C[C@H]5[C@@H]6O[C@@H]6[C@@H](C4)N5C)(c4ccccc4)c4ccccc43)C[C@@H]1[C@H]1O[C@@H]21	238771219	DZKBRKKSFHBYIN-ULJVJCJHSA-N	570.686	3.161	30	40	KGEB	biogenic
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1	409355483	DAPGMVZBSQYJGN-UHFFFAOYSA-N	521.461	3.448	30	40	KGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1	9412934	LPQYNKWBRAIWMX-UHFFFAOYSA-N	514.560	3.377	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c2c1OCO2	100255768	VNAAMODWSOTRRY-QFIPXVFZSA-N	549.536	3.069	30	40	KGEB	
C=CCn1c(S)nc(=O)c(C(c2ccc(OC)c(CN3CCCCC3)c2)c2c(O)n(CC=C)c(S)nc2=O)c1O	101354041	ADSHKJANYRTSLD-UHFFFAOYSA-N	583.736	3.335	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102870091	ZEWSMEVEFDEUTK-NXLSWJSLSA-N	535.553	3.192	30	40	KGEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)cc1OC	16740635	UVHYNGLAFMEHFO-AFCOFCJJSA-N	511.419	3.382	30	40	KGEB	
C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)cc[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C	97950083	HMSYAPGFKGSXAJ-PAHGNTJYSA-N	796.955	3.075	30	40	KGEB	in-vitro
COc1cc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102863565	UDZXLBHXUFUEAI-NXLSWJSLSA-N	520.586	3.190	30	40	KGEB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccccc1C#N	408590682	HMZZVHUUKUESPT-REZTVBANSA-N	500.305	3.276	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C(=O)NC1=S	2168894	LEEMPMFCPUCAAB-CXUHLZMHSA-N	548.390	3.427	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(N(CC)CC)cc1OC	408941819	DCESWILZAPAIJZ-PSTCCKRPSA-N	569.659	3.062	30	40	KGEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	409421813	QWPXBEHQFHACTK-WRSBAFRESA-N	565.063	3.117	30	40	KGEB	
COc1ccc(-c2cc(-c3ccc(Cl)cc3)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(=S)c2C#N)cc1	6004593	NWKUBOXKROYTGF-ODTAKUCXSA-N	514.987	3.058	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	70699030	PSAMTLNRYUSJGZ-CSZAQYMZSA-N	500.592	3.249	30	40	KGEB	biogenic
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1	100559630	YECPICYZGRSIIY-CJJGVWJISA-N	522.598	3.391	30	40	KGEB	
CC(C)(C)NC(=O)CCN(/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)C1=NS(=O)(=O)c2ccccc21	100801276	GSBVBKUUNDYZRX-FSJBWODESA-N	552.407	3.153	30	40	KGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	102621834	DQJLCENSMTWDIC-NXLSWJSLSA-N	528.577	3.384	30	40	KGEB	
COc1ccc(C(=O)O[C@H]2[C@@H](OC)OC[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	104066552	NLPDRTDQJBQEIA-NLFSJDMNSA-N	606.671	3.388	30	40	KGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c1	9235538	PVYCVNQIMFSEDG-RUZDIDTESA-N	510.587	3.321	30	40	KGEB	
O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2	12653035	DDKVBZNSNFABAW-BYCLXTJYSA-N	519.579	3.086	30	40	KGEB	
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(F)cc1	100239175	ALZXELPWRDIKOR-VLJWVXAPSA-N	534.606	3.066	30	40	KGEB	
C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)C[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@@H]1C[C@H]3OC(C)=O	253505611	YBAWMVOLVAQCKM-QOSRSJDKSA-N	518.603	3.322	30	40	KGEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	408941235	CNNWLXQHTWGJDQ-NGOXHROLSA-N	579.566	3.375	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC)c(OC)c1	408958271	VKDPUYDGQCULLM-JPWUEOFHSA-N	577.034	3.268	30	40	KGEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1	409075501	WKWVIYGSQVSJGL-UHFFFAOYSA-N	506.989	3.149	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc(Br)c1O	102885584	TXNOKYLXIYATFB-IWUDECAASA-N	531.403	3.470	30	40	KGEB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CCN4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	118921682	BPEFBUCRELMZJR-LZTAWVGSSA-N	644.850	3.137	30	40	KGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	409173595	MDEBIJFFUQUDEP-UHFFFAOYSA-N	525.558	3.347	30	40	KGEB	
CCc1cc(-c2ccco2)c(C#N)c(=S)n1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5955335	PBZNXGBNYLNFSO-QVXKZJQXSA-N	560.581	3.167	30	40	KGEB	
CC1(C)Cc2ccccc2/C(=C/C(=O)C(=O)NCCCCCNC(=O)C(=O)/C=C2/NC(C)(C)Cc3ccccc32)N1	100205653	AZQMQDLBIZOQBA-SZNZDIFOSA-N	556.707	3.458	30	40	KGEB	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](OC(C)=O)[C@H]21	245380198	SZQWAXGDCUONOB-MTJCJDEESA-N	552.664	3.408	30	40	KGEB	biogenic,in-vitro
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCc1ccccc1C#N	408548548	INKUVWJTEQFIRD-QGMBQPNBSA-N	514.332	3.364	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	408797096	FYUGOWHCIIYBDP-OVCLIPMQSA-N	549.277	3.439	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC1	118929043	FBZOPBPGENPPHF-ATXOQSKYSA-N	595.605	3.491	30	40	KGEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc([N+](=O)[O-])cc1OC	408969666	RSYMATRRQCDEKI-MKWGYRPRSA-N	639.683	3.314	30	40	KGEB	
COC(=O)[C@]12OC[C@@]34[C@H]1C(OC(=O)/C=C(\C)C(C)C)=C([O])O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4C(O)=C2O	1560408741	LPKONVIYLBZBHD-NUFGOJAUSA-N	545.561	3.463	30	40	KGEB	
CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(Cl)c1OC(=O)c1ccc(OC)cc1	13940447	BZFPBORMLJPUFE-SCWWFSKWSA-N	505.936	3.363	30	40	KGEB	
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	82191052	XNHRBIJAGRMSSF-WJUOLASASA-N	632.622	3.318	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Br)cc1	102568092	PQHTWBMCBJLLQI-YDJIHCHBSA-N	537.432	3.158	30	40	KGEB	
C=CCn1c(=O)/c(=C2/C=Cc3cc(C)ccc3N2CC)s/c1=C1/C(=O)N(C)C(=S)N1c1ccccc1	103765196	ODKPWKMNIUGUPC-FZDXEJJASA-N	514.676	3.437	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(C)c(Br)c1	408938605	AUVJSPZSUGUAAS-MYGYPVSFSA-N	561.433	3.278	30	40	KGEB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCC#N	409038039	OIUJVPDEYABINE-FOOJEKODSA-N	503.580	3.099	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409078413	CNVIOVCGJHCNFF-LYRGBEMXSA-N	598.475	3.480	30	40	KGEB	
O=C(COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1	409289249	LTFAORHOJDRSER-UHFFFAOYSA-N	519.558	3.472	30	40	KGEB	
COc1c(I)cc(I)cc1/C=N\N1C(=O)CSC1=S	409335028	XHRQPNQDAJUBPG-CPSFFCFKSA-N	518.139	3.099	30	40	KGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	98047217	DCXGDNIWCIVWJA-NDEPHWFRSA-N	566.452	3.437	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3CC)cc2)sc2cc(S(N)(=O)=O)ccc21	100874878	VFHMGTMXNLMTEY-GPSJWWCRSA-N	548.712	3.231	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408819869	YLIQEGKNALONIS-QKSFETHESA-N	520.582	3.348	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409032411	BYMBYBKRAUUAOO-FSFYKJEYSA-N	746.576	3.374	30	40	KGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	409114993	GGEGFSULUXDHCX-UHFFFAOYSA-N	509.584	3.454	30	40	KGEB	
COc1cc(-c2nn[nH]n2)cc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c1O	604405586	RCYSVYMNXYXLAN-ZZDSUILFSA-N	527.921	3.170	30	40	KGEB	biogenic
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)c2cc(Br)ccc21	3637537	GWXVXCUHBGXZOT-HNENSFHCSA-N	525.384	3.048	30	40	KGEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102885799	FQBCKERYZFXQOB-IUKMQXEJSA-N	508.571	3.001	30	40	KGEB	
C=CC/N=C1/S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1/N=C/c1ccc(OCC(=O)N2C[C@@H](C)O[C@H](C)C2)c(OC)c1	150685619	SETAQRRALDFOBI-JJBBIACBSA-N	668.729	3.475	30	40	KGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	9312999	KOSZRMIHTFCKMR-DEOSSOPVSA-N	505.527	3.340	30	40	KGEB	
NS(=O)(=O)c1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1	9969245	VYDNEEYKJQWGST-FYJGNVAPSA-N	503.989	3.474	30	40	KGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102490119	UZIZUGNTJDITFC-ONLXDWTESA-N	505.615	3.220	30	40	KGEB	
CCOC(=O)CCC[C@@H]1[C@H]2SC[C@](NC(=O)c3ccccc3)(/C2=N/O)[C@@]2(O)[C@@H](NC(=O)c3ccccc3)CS[C@H]12	103601209	DBWVBLINPCKLCP-LRUOCSJQSA-N	583.732	3.109	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H](CC(=O)O)c1ccccc1	118920423	VHXRBFDBXXELMF-SDVLQGJPSA-N	621.727	3.263	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccs1	408766634	DEBUTSPCEDQXEV-SQWSFHKJSA-N	530.027	3.424	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1	408959295	ZBMOZOGAMNVGIR-MSNSGGQWSA-N	578.578	3.165	30	40	KGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	409175051	YSDBYHZFYXBTJJ-UHFFFAOYSA-N	569.636	3.471	30	40	KGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)c1	59418388	JKRFXMDMUHWLCL-GJFKPFFXSA-N	520.607	3.380	30	40	KGEB	
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(C)C	100031452	TYFTWYMXUWCOOB-XYXXBXNNSA-N	618.772	3.169	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)ccc1OC	409030203	CSQNHZZEJHWDMX-SFKHYTNKSA-N	606.697	3.486	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@@H]3c1ccc3c(c1)n(C)c(=O)n3C)C2=O	1547139101	GIPFYLONNHLSAP-RVTQWTDJSA-N	619.034	3.060	30	40	KGEB	
CCc1cc(-c2ccco2)c(C#N)c(=S)n1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5955331	PBZNXGBNYLNFSO-ZLFMQQKDSA-N	560.581	3.167	30	40	KGEB	
CC(=O)C1=C(O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	12364032	SKCSEEVLELGAQM-GOSISDBHSA-N	500.514	3.341	30	40	KGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C/c1ccccc1)n2C[C@H](O)COc1ccc(Br)cc1	97958958	WQHCRBPIIXOKSS-VWGCVMCOSA-N	618.286	3.459	30	40	KGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1	101072370	STUHZBGUPHGOKT-HFEWCJDKSA-N	539.430	3.468	30	40	KGEB	
COc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)cc(OC)c1OC	101097624	BXLVIVAUVHDAOD-HMZBKAONSA-N	545.596	3.411	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770279	VOQMVYIXCYJFMP-IZBTWGKQSA-N	598.475	3.480	30	40	KGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	11852353	ILLTXMWPEPDYRS-UHFFFAOYSA-N	548.624	3.499	30	40	KGEB	
CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S	20192913	CMZYSJHIJMZJGI-JCMHNJIXSA-N	507.685	3.499	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1	70698673	BMMIHPVNURNNGG-LFOQZDODSA-N	593.673	3.263	30	40	KGEB	biogenic
COc1ccccc1OCCOc1ccccc1/C=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1	100271797	QYKKRZNANUEREN-XHLNEMQHSA-N	534.617	3.062	30	40	KGEB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=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	150402847	BXZQVTPQVZHJNP-LONKHLDBSA-N	660.764	3.271	30	40	KGEB	
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@@H](O)C[C@@]12C	257517932	PYBFXJMIKJNNAJ-PSFQEBFUSA-N	616.792	3.092	30	40	KGEB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770131	TUBZQNOWCLCWSM-DKOMQPSQSA-N	598.475	3.480	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)NC1=S	408902477	OGLHYYOGWIFOCA-CXUHLZMHSA-N	595.390	3.269	30	40	KGEB	
CC1=N[N+](c2ccc(S(=O)(=O)O)cc2)C(=O)C1=NNc1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1	409415842	LIWOUXAQNQQFAR-UHFFFAOYSA-N	527.584	3.198	30	40	KGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9184899	CRZFTGPHJPQLTN-IUKMQXEJSA-N	510.587	3.247	30	40	KGEB	
C=CCOc1c(I)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1OC	21085843	KBSYULNOGZDYPQ-FOKLQQMPSA-N	513.311	3.076	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408768406	IQSUSIIFQRRCIA-IZBTWGKQSA-N	628.501	3.489	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	408924140	QJNSBEGLHLMRQZ-ZDQFFALBSA-N	502.592	3.207	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1	408947791	JQOQZWSDAYJFIY-BFLMKNSRSA-N	578.578	3.165	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C	8987579	HAQNTHSZBGVTQQ-QHCPKHFHSA-N	513.591	3.355	30	40	KGEB	
C[C@@H]1O[C@H]2C[C@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@H](C)[C@H]2O1	257199079	RRGPUUFGJJYJRK-VHLIYFDBSA-N	560.684	3.187	30	40	KGEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cccc1OC	408938268	HLQIEVWHQSVCCH-NPWCAHBGSA-N	550.633	3.389	30	40	KGEB	
CCOC(=O)COc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408954182	PHICDDPEJVRPOK-OBRWVAIBSA-N	693.548	3.310	30	40	KGEB	
C=CCn1c(=O)cc(C(=O)Nc2ccc(OC)cc2)s/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	15307578	SABJZGXVMWEVKM-SGEDCAFJSA-N	503.584	3.387	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1	408949442	LNINRTNKDUJLRA-YGXWYSIMSA-N	595.565	3.081	30	40	KGEB	
C#CCOc1c(Cl)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1Cl	409100457	NNTKZHATEJWEAW-UHFFFAOYSA-N	555.465	3.130	30	40	KGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	32505924	YKLMINCRCLJXQZ-DYEHFMOHSA-N	511.021	3.210	30	40	KGEB	
COc1cc2c(cc1OC)[C@]13CC[C@@H](OC)C[C@@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)N3CC2	37246232	PCLCSPLUZXKIGE-TZIFIOAZSA-N	501.601	3.195	30	40	KGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304737	PBRXBVSKSMRQSO-QQQCRTOPSA-N	575.709	3.441	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(N(C)C)c(Br)c1	408953823	PEKUSOUZLAVKKO-JKUJXJLCSA-N	590.475	3.036	30	40	KGEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c2=O)=N1	409033908	GAYUCEYJKFYVAP-FBHQFGEZSA-N	568.449	3.472	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(=O)N3CCc4ccccc4C3)C[C@H]1C)C2=O	604405372	RNHDTQBEPBKLCK-RXAIFQJESA-N	510.974	3.338	30	40	KGEB	biogenic
C#CCSc1nc2cc(Br)ccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	1889252071	VBSLPVSSUXRXNM-MRXNPFEDSA-N	511.401	3.003	30	40	KGEB	
CC(C)n1cc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1	2217103	MNANTRLYMGYZKA-UHFFFAOYSA-O	501.382	3.345	30	40	KGEB	
CCOC(=O)[C@@H](C#N)C(c1cc(I)cc(I)c1O)[C@H](C#N)C(=O)OCC	6547528	VEDZUARDCANIEL-RYUDHWBXSA-N	582.132	3.091	30	40	KGEB	
CC(=O)CCC(=O)O[C@@H]1[C@H](NOC(C)=O)[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21	8497621	YYXWDGMDJRAKKB-BXJSYZSWSA-N	515.584	3.335	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1	17208358	NKHVRBMYWBZRMW-IBGZPJMESA-N	513.399	3.468	30	40	KGEB	
COc1c2c(cc3c1[C@@H](C#CCOc1ccc(Br)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O)N(C)CC3)OCO2	53319153	RMIGQPBRWAGJBD-HXUWFJFHSA-N	596.434	3.232	30	40	KGEB	biogenic
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c1C	97970917	LWVIJSSURSPVLZ-VWLOTQADSA-N	555.628	3.126	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1C	102928305	KLAKSZOATOZRGN-COUQNMRISA-N	513.566	3.091	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)OCC)C2=O)cc1OC	106746857	NEHWBTRTMXLBRV-ZROIWOOFSA-N	503.314	3.464	30	40	KGEB	
C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OC	408950712	MMRTZSIYSOLZAR-KYPUMYEZSA-N	582.654	3.343	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@H]3c1ccc3c(c1)OCO3)C2=O	604404958	MRYCWJLVEASATH-LEALQQJZSA-N	536.928	3.222	30	40	KGEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(-c4nnn(CCCC(=O)O)n4)ccc3O)C[C@H]1C)C2=O	604404977	NBJJEWPEWUYUQM-QWVSSGJLSA-N	583.985	3.500	30	40	KGEB	biogenic
COc1ccc2c(CCN/C(=N\C(=O)CSc3nnnn3-c3ccccc3)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758618	MUQPWIOLESNFEH-UHFFFAOYSA-N	556.656	3.478	30	40	KGEB	
C=CCSc1nnc(-c2ccccc2NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)o1	17043683	ACZAUKLGNCHYJT-UHFFFAOYSA-N	516.601	3.297	30	40	KGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311174	SMIVVWGMINIHST-VWKLQFFRSA-N	549.465	3.103	30	40	KGEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102876188	WBGLTLXTMJFLBD-CJJGVWJISA-N	555.697	3.204	30	40	KGEB	
CCN1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c2ccccc21	102980601	OAUUYYMJIDTVNN-NJNXFGOHSA-N	509.500	3.277	30	40	KGEB	
CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC	1085194914	JTSDBFGMPLKDCD-YWENSFJGSA-N	869.147	3.341	30	40	KGEB	
N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(Cc1ccccc1)C2	23153905	UEDJXPRLUGFZBN-UHFFFAOYSA-N	522.652	3.451	30	40	KGEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@H]1CCCO1	97982121	ZDETUPQXGBVAGN-APDSLMSJSA-N	530.672	3.385	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)o4)c(=O)n32)cc1OCC	100305818	VBYMZYJCSLNVDI-UXAZKMGBSA-N	579.675	3.191	30	40	KGEB	
Ic1ccc(/C=N\Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1	211072482	HENWMRXJUNHCCC-IWIPYMOSSA-N	515.359	3.371	30	40	KGEB	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2	253503987	BUVRFGBECZFCRL-GCKUVIQGSA-N	844.904	3.345	30	40	KGEB	biogenic,in-vitro
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)N2CCOCC2)c1	409286280	PNLUOWNYKIEPHO-UHFFFAOYSA-N	513.392	3.402	30	40	KGEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCOCC2)ccc1Cl	3246337	QUMRIBXBYVVDDL-UHFFFAOYSA-N	513.399	3.390	30	40	KGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147271	IQYMOACPSCNVDS-RBSBEOHCSA-N	503.599	3.451	30	40	KGEB	
CSc1ncnc2c1ncn2CC(=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	29132188	OEKQHFGELGITAE-WXMJQGPPSA-N	510.660	3.351	30	40	KGEB	
C=CCN(CC=C)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1	67337076	SLMJTMIREXPXQO-UHFFFAOYSA-N	501.653	3.017	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC)CCC)cc2)sc2cc(S(N)(=O)=O)ccc21	100874647	AZOLINZWNXUANG-BZZOAKBMSA-N	536.701	3.088	30	40	KGEB	
O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	102947560	ZMVYTVAOQKTVDH-NFFVHWSESA-N	514.966	3.298	30	40	KGEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)C(C)=CC(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	263607430	RYCBEGMWBUYSAD-TUCKBWINSA-N	822.905	3.136	30	40	KGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Cl	408944049	GEAOFFTWAGYXLJ-VOUNGVGKSA-N	639.489	3.456	30	40	KGEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC	409295087	CJAGHVJGSKOXST-UHFFFAOYSA-N	533.335	3.462	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)cc4OC)c(=O)n32)cc1	2189711	PNHDRYOKQPJRBT-LWUPDDLQSA-N	520.607	3.380	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(O)c1	27987988	SJMPJPQZKVZWOT-HSZRJFAPSA-N	514.600	3.182	30	40	KGEB	
CC(=O)O[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O	70708412	ACPAJGMMTDTAEW-WSDDPFABSA-N	615.720	3.245	30	40	KGEB	biogenic
O=C1c2cccc3cccc(c23)C(=O)N1CCOS(=O)(=O)c1ccc(I)cc1	226855333	XEFILAIXELSRFE-UHFFFAOYSA-N	507.305	3.446	30	40	KGEB	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C	306122907	FZYOVNIOYYPUPY-HSJAKGDISA-N	822.953	3.426	30	40	KGEB	in-vitro
C#CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)cc1OC	409042920	LOHHGAOVGXMTMD-XOYGFPHKSA-N	614.461	3.424	30	40	KGEB	
O=[N+]([O-])c1cccnc1N/N=C/c1cc(I)c(O)c(I)c1	409097005	LSXKCZBVCXOCHJ-OMCISZLKSA-N	510.029	3.351	30	40	KGEB	
CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409170919	XEIMNSRIIHPYGL-MTJRWTQQSA-N	539.610	3.343	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1	59418385	UAELIXOAKRBRAP-LWUPDDLQSA-N	520.607	3.380	30	40	KGEB	
Cc1ccc[n+](/C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(/S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	3301042	UYOGKALLBOSNOX-UHFFFAOYSA-O	541.631	3.263	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1	408956596	RNQKTPJDHSOLIH-XQGAZVOYSA-N	596.641	3.106	30	40	KGEB	
CO[C@@H]1O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OS(C)(=O)=O	4769596	PDWWOWKJKIKWJV-YPJMQKPISA-N	584.599	3.011	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(OC)c2)cc1	27988000	AMVDJMAODAXJMS-HSZRJFAPSA-N	516.616	3.341	30	40	KGEB	
COC(=O)[C@H]1[C@@H](O)[C@@H](C)[C@@H](O)[C@@](C)(O)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	95753375	JDECNKBYILMOLE-ZMZOXCRWSA-N	769.841	3.105	30	40	KGEB	
CCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	170598979	KCTBPHHYESJCDU-JIWUQJQFSA-N	544.597	3.084	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1	408849894	AJKHCQSGFGXSLL-RNHBDSLOSA-N	505.552	3.271	30	40	KGEB	
CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408957651	UBMPYIXZYJPFAP-IYYUSKDXSA-N	638.459	3.210	30	40	KGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c(OC)c1	1531317764	SAPDOMGKFIHOHH-RPPGKUMJSA-N	517.380	3.265	30	40	KGEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	32502680	WRMJJZIVZMIRBT-XUDGMRMMSA-N	513.685	3.394	30	40	KGEB	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70698668	HXHXMVZFFWPRSC-KSWAABOVSA-N	617.692	3.147	30	40	KGEB	biogenic
CN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(I)c2)C(=O)N(C)C1=S	100956842	GXADQRUONHRAEV-UHFFFAOYSA-N	517.348	3.341	30	40	KGEB	
C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@@H]3[C@H](C)O[C@@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O[C@@H]6CC[C@H](O[C@H]7C=CC(=O)[C@H](C)O7)[C@H](C)O6)C[C@@]5(O)C=C4)C[C@H]3O)O[C@H]2C)C=CC1=O	257808864	YHSTYYHRDFATAQ-GFBIGFCOSA-N	934.985	3.395	30	40	KGEB	in-vitro
CO[C@H]1C=CO[C@@]2(C)Oc3ccc4c(c3C2=O)[C@@]2(C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2	1531853438	LEFBKPZHJWWNSD-DXFPDZTFSA-N	723.772	3.160	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccn4)c(=O)n32)cc1OCC	16689017	XKMPZCWXQZSHEM-FOOJEKODSA-N	505.596	3.157	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl	20265055	WJYQTISZUVOHIZ-HSZRJFAPSA-N	516.978	3.276	30	40	KGEB	
CCOC(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@H](C(=O)OCC)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@]1(C)O	36556732	MMSXINWXYSMOQB-LUDRVAAUSA-N	530.643	3.235	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1OC	85413425	ZVYFSFXADSBCOA-HSZRJFAPSA-N	510.543	3.115	30	40	KGEB	
CN(C)S(=O)(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1N1CCCCC1	100257743	WBUAMVGBASFBFZ-XIEYBQDHSA-N	501.609	3.423	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(C)n(CC)c2ccccc12	408944502	GQWDHWBMYGANAK-GCFPKEOMSA-N	549.628	3.490	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCC#N)c(OCC)c1	408946202	IFNQDXSSNOHFRW-QAPZNRJBSA-N	693.495	3.113	30	40	KGEB	
C#CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409030167	CGLMHLIGDIFQGC-RBXKPUFLSA-N	625.099	3.414	30	40	KGEB	
CCCN1C(=O)[C@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21	9330119	PZNIWLASVKYNPS-QAMYEIQESA-N	515.566	3.098	30	40	KGEB	
CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1NC(=O)c1ccccc1	104255995	OHJDMCARBLDQHA-IGBPYXIFSA-N	539.606	3.353	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OC	408958879	XGDKZZXPACPGGK-NCXTUDGVSA-N	750.328	3.425	30	40	KGEB	
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)[C@@H](C)CC	96906141	AKFIXMYXISUTAF-DDKFKANWSA-N	530.658	3.044	30	40	KGEB	biogenic,in-vitro
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409295024	CUGBVYQBGSEQIN-UHFFFAOYSA-N	564.780	3.149	30	40	KGEB	
COc1cc([C@@H](CC(=O)N2CCN(S(C)(=O)=O)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547138677	PLBGRMXHKRCBEI-OERWEXPNSA-N	679.144	3.084	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(I)c2)cc1	101317688	BRTFUIPGSCUBIY-UGJKGHESSA-N	542.420	3.144	30	40	KGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1	102599910	RMZLRIMNVIILMD-NPJIAGGLSA-N	528.577	3.384	30	40	KGEB	
C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1	202089240	OCUGYIIYUQNTSC-QCJXOMFUSA-N	635.139	3.323	30	40	KGEB	
CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1cccc(C(=O)O)c1	408960623	HHZLTCQVGXBTEJ-CDHZYVHWSA-N	504.568	3.432	30	40	KGEB	
C#CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409041069	ZBCGUOFCCPVUSH-CCLVUABDSA-N	613.692	3.337	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409043541	MWINWSPRTSGELO-KOBOZNMDSA-N	634.707	3.160	30	40	KGEB	
COc1ccc(/C=N/n2c(C)cs/c2=N\c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1O	14359727	ZQJUORYGWHIPLK-ZKHPXSKESA-N	523.036	3.361	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317647	PNFVDAXPODRUKZ-UDLCPXAISA-N	531.656	3.392	30	40	KGEB	
COc1ccc(CC/N=C2\SCCN2C(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1	103019283	KQLPHDBATZSWPC-LNVKXUELSA-N	502.643	3.094	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OC(C)C	408958308	VMVPUGACTCKDEO-MCRYNVSCSA-N	556.616	3.003	30	40	KGEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)ccc3OCC#N)c2=O)=N1	409042274	XBPXQAULTYAGHA-FBHQFGEZSA-N	538.423	3.463	30	40	KGEB	
CN(C)/C=N/c1nc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2ccc(S(=O)(=O)/N=C/N(C)C)cc2)s1	33358313	USMJGJVBWXYJPJ-RNIAWFEPSA-N	529.604	3.471	30	40	KGEB	
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@H]23)[C@H]2C(C)(C)[C@@]21OC(=O)[C@H](C)CC	100070084	AKFIXMYXISUTAF-IYSHLPHYSA-N	530.658	3.044	30	40	KGEB	biogenic,in-vitro
CCOCCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101166147	QOGSGBKWXUYWDS-QCKNELIISA-N	531.569	3.023	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC(=O)OC	409408995	SKBKARIOKRKHNO-KUDNYVPYSA-N	556.207	3.303	30	40	KGEB	
Cc1cc(/C=N/NC(=S)NC2CCCCC2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	3320886	IZHOVAZIMRNHHT-KOEQRZSOSA-N	503.694	3.246	30	40	KGEB	
Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(/N=C4/N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)C[C@@H]2C)c1	9529948	VCYXWCSGHJRLKN-USCONSEESA-N	519.092	3.489	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC	408805530	GIPLFFCFRNCYGJ-GZTJUZNOSA-N	574.327	3.155	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OCC)c(OC)c1	408948642	KVZZOHAQLAVRLV-ALUZHPLXSA-N	668.485	3.219	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OCC	409093736	BJLUTTUYSJOLMV-UFFVCSGVSA-N	514.276	3.381	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409095588	BMZFTDMZEQZNSX-XQNWCSQWSA-N	575.687	3.141	30	40	KGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC(=O)Cc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	1459756	JZINWZVRCXPONK-QHCPKHFHSA-N	505.530	3.397	30	40	KGEB	
CCOc1ccc(-n2c(=O)/c(=C\c3ccc(C(=O)OC)cc3)s/c2=C(/C#N)C(=O)c2ccccc2)cc1	6270391	YNPLVYLASYJFLM-LTARVJGMSA-N	510.571	3.470	30	40	KGEB	
COc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/Nc1nnc(C(C)(C)C)c(=O)n1N	15230841	ITXXFWVOTLYCKS-BRJLIKDPSA-N	515.368	3.086	30	40	KGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	20310698	HFJXPSJIRCBMFL-QHCPKHFHSA-N	516.978	3.363	30	40	KGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)c(C(=O)O)c1OC	97968292	KTCBRFIAUWXXAX-GQLBNTDBSA-N	535.376	3.115	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409112531	DOTMFZDZNMCXEX-ASSGYOTOSA-N	546.649	3.023	30	40	KGEB	
CC(C)N(C(=O)C12C3[C@@H]4C5(C#N)C([C@@]41I)[C@]2(I)[C@H]35)C(C)C	102918592	ZQAYMOXEXYPXDC-KAILVTPTSA-N	508.141	3.009	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(O)c(OCC)c1	408949511	LPEQIXPACHLOPL-PZGWMSGBSA-N	607.458	3.074	30	40	KGEB	
CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C/[C@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC	584577505	JTSDBFGMPLKDCD-NOYCEJFWSA-N	869.147	3.341	30	40	KGEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)o1	2177514	WWQVQEAUCKSSRM-XNTDXEJSSA-N	527.411	3.093	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@H](n2c(-c3ccc(C)cc3)cc(-c3ccco3)c(C#N)c2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5808681	OJDBOPGTTSDXSZ-VLVSLWAVSA-N	606.584	3.211	30	40	KGEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C	102377704	SKZOQIXYTISWAD-NXLSWJSLSA-N	509.559	3.444	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1	102563890	KASBPHHHFZZOEJ-IUKMQXEJSA-N	542.654	3.289	30	40	KGEB	
CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	105668662	FPTVYCWXGNEYQN-MTDXEUNCSA-N	562.587	3.281	30	40	KGEB	
CC(C)[C@@H](NC(=O)CCC(=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)C(=O)N[C@@H](C(=O)O)c1ccccc1	150344794	CZYFGJSZHBPKMW-ZAZTVJJYSA-N	694.822	3.196	30	40	KGEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1	408536030	POQYLIBKSMESHS-INIZCTEOSA-N	505.268	3.069	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(NC)c(I)c1	408958976	XQJBIXOICNZEPI-MGBOIRJJSA-N	749.344	3.458	30	40	KGEB	
NC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409402346	DYCYBYICXCRTHW-UHFFFAOYSA-N	522.315	3.481	30	40	KGEB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1OCC#N	409402549	WOOIATPTVIPINT-NVNXTCNLSA-N	504.293	3.223	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](n2c(-c3ccccc3)cc(-c3ccccc3)c(C#N)c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5808655	HTWBZYRZYRIZQI-QEIYHMDRSA-N	602.596	3.310	30	40	KGEB	
CCN1C(=O)[C@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21	9358287	IPQAFDALZBWOAA-QAMYEIQESA-N	515.566	3.098	30	40	KGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2ccc(CC)cc2)c1=O	97999304	KGSHOBPAQMHYDE-UHFFFAOYSA-N	540.576	3.209	30	40	KGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102897171	QBRROGKFONZWFD-UUALVTFQSA-N	552.624	3.399	30	40	KGEB	
COc1ccc(C(=O)O[C@H]2[C@@H](OC)OC[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	104066548	NLPDRTDQJBQEIA-LHWXFDGDSA-N	606.671	3.388	30	40	KGEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1C[C@H]1CCCO1	112362033	KMASBDKFPLCIFP-MZMHEQMESA-N	551.650	3.056	30	40	KGEB	
O=C(O)c1cc(S(=O)(=O)OCCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)ccc1Cl	226856348	OTPWBOIAXFEYJV-UHFFFAOYSA-N	504.860	3.101	30	40	KGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	9241180	QWVNDELAXBMOEZ-CJJGVWJISA-N	516.598	3.333	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	32634897	FFUQTTDCNYKDLA-YNZLMHITSA-N	515.657	3.424	30	40	KGEB	
COC(=O)[C@@H](NC(=O)CCC(=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)c1ccccc1	118921994	DISFQMPWWPLXIG-MCEULAIOSA-N	609.716	3.143	30	40	KGEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	408596726	VDTTVDXXJPAJAW-ZRDIBKRKSA-N	551.625	3.328	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(C)n(CC)c2ccccc12	408944504	GQWDHWBMYGANAK-JQDFJLOASA-N	549.628	3.490	30	40	KGEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC#N)c(Cl)c3Br)C2=O)o1	409403186	ZDZSKTJPKMGMEX-GHXNOFRVSA-N	524.711	3.486	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(C)(C)[C@@H](O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	12873554	NBPJXQDAKDHJEV-OLKMASMUSA-N	514.663	3.274	30	40	KGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cc(Cl)ccc1O	20309036	ZELNUDPAUNERGT-NRFANRHFSA-N	501.923	3.254	30	40	KGEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3/CSC(=O)N3)N(Cc3ccco3)C2=O)cc1	27642037	VFDOPCNDPYNUKH-WTFZZRLTSA-N	515.573	3.055	30	40	KGEB	
COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	97951745	FBBSZJVLCDXXTD-SANMLTNESA-N	532.597	3.108	30	40	KGEB	
COC(=O)c1ccccc1-c1ccc(/C=c2\s/c(=C(/C#N)C(N)=O)n(-c3ccc(Cl)cc3Cl)c2=O)o1	97981786	GDSJRBSODXBQDB-PVYSDWERSA-N	540.384	3.241	30	40	KGEB	
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101308045	VUXGZNZAIOVORU-OTEBAESWSA-N	525.004	3.143	30	40	KGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(I)c2)c1	101317836	JZCFQLAXNICTGH-SCQYRGFBSA-N	526.421	3.444	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1cccc(Br)c1	408986295	POCPFSRVNWQJIE-WLJFKGHSSA-N	538.423	3.463	30	40	KGEB	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC	521205778	JTSDBFGMPLKDCD-XEOWYZINSA-N	869.147	3.341	30	40	KGEB	
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	70692411	CRHSQDHXTUIYLY-RZVKNRNDSA-N	545.673	3.367	30	40	KGEB	biogenic
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(N)=O	1531236252	SBCBRTCBBGKKPL-BHGWPJFGSA-N	502.325	3.156	30	40	KGEB	
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3Cl)n(-c3ccccc3)c2=O)cc1	13811270	VAQZAAYKRGEGNS-UTTVZAIASA-N	515.978	3.481	30	40	KGEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	32634898	FFUQTTDCNYKDLA-XKNVRWEVSA-N	515.657	3.424	30	40	KGEB	
CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O	256011062	XJSFLOJWULLJQS-BLZSWFCHSA-N	828.006	3.013	30	40	KGEB	
CO[C@@H]1C2=CC(=O)C=C(NC(=O)C(C)=CC=C[C@@H](OC)[C@H](OC(=N)O)C(C)=C[C@@H](C)[C@H](OC)[C@H](OC)C[C@H]1C)C2=O	1074625822	MCAHMSDENAOJFZ-SYMXJXOMSA-N	574.671	3.127	30	40	KGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCOC)ccc1O	6079954	JNLBHJKQTHJBDF-XMMPIXPASA-N	544.626	3.190	30	40	KGEB	
COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1	95544781	KSIZLOPUXFSFNR-XZNJZDOZSA-N	823.074	3.477	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(Sc3nnnn3-c3ccccc3)nc3ccccn3c2=O)c([N+](=O)[O-])c1	102849970	NTCWFPFPSVILQB-WPWMEQJKSA-N	620.677	3.206	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	102856690	WPYMDWUSNHWCBT-HOGKFDNTSA-N	515.950	3.401	30	40	KGEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223004710	MBYLSHATSOBUJG-GDLZYMKVSA-N	577.703	3.029	30	40	KGEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CCCC(=N)N)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	253533100	AJKMRZLROUQYQK-DSZGMCKYSA-N	540.705	3.450	30	40	KGEB	biogenic
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC)c(I)c2)C(=O)NC1=S	408901949	CSRHUUQGWBVZQF-UXBLZVDNSA-N	568.174	3.107	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C(C(=O)OC)=C1C	409016619	VBWLFTLRONXWRW-XDHOZWIPSA-N	521.389	3.379	30	40	KGEB	
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(I)c1OCC	409043618	SDSIZYVEBIDEKU-YTZFAQGWSA-N	506.340	3.476	30	40	KGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc1)C1=C(N2)c2ccccc2C1=O	2313517	LOBSGWOKJZBJSC-OAQYLSRUSA-N	536.500	3.376	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC(F)(F)F)cc2)cc1	32507542	QAOFHWPYXMMMQV-JKNLUAKBSA-N	500.520	3.438	30	40	KGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21	100875640	LOZLVJAQSTZBRD-RFBIWTDZSA-N	562.739	3.027	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC(=O)OC)c(Br)c1	408952936	OIFUCNCPELRWCD-RCMVPCBXSA-N	714.364	3.284	30	40	KGEB	
CCOC(=O)COc1ccc2ccccc2c1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408956813	RWGWJNNGENXVGY-AHTCSYFPSA-N	620.659	3.302	30	40	KGEB	
Cc1ccc(-c2oc(NC(=O)COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)c(C#N)c2-c2ccc(C)cc2)cc1	3298681	MLVMYFNOCHNIKC-UHFFFAOYSA-N	566.574	3.031	30	40	KGEB	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2OC(C)=O)[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC(C)=O	4268208	GCOUPDRSVLXHPJ-DPJLLLBNSA-N	518.603	3.322	30	40	KGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147757	SRCDVKPDCQXAKY-GDLZYMKVSA-N	521.589	3.346	30	40	KGEB	
C#CCOc1c(I)cc(I)cc1/C=C1/SC(=S)N(CC(=O)O)C1=O	101095061	ISXTVFBVTVCIEY-VZUCSPMQSA-N	585.182	3.194	30	40	KGEB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(OC)c(OC)c5)C(=O)[C@H]34)[C@@H]21	101261977	HMBPECWNNWUOKS-SFVJZSQCSA-N	513.641	3.497	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101311685	IDZKJWUGUXIZPV-DNRSRTTPSA-N	536.445	3.104	30	40	KGEB	
C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C	252505838	NTAHMPNXQOYXSX-KACLEDLJSA-N	810.982	3.085	30	40	KGEB	biogenic,in-vivo
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(C)n(CC)c2ccccc12	408944506	GQWDHWBMYGANAK-LUVJPBDYSA-N	549.628	3.490	30	40	KGEB	
CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c(OCC)c1	408957341	SSQLSJVQQXXXNK-WOEPFXTOSA-N	556.616	3.005	30	40	KGEB	
CC(=O)Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409359524	OWJXHELJPYCTMA-UHFFFAOYSA-N	575.100	3.119	30	40	KGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c([N+](=O)[O-])c1	1531309890	KVTUEVLVYBRBCQ-OPEKNORGSA-N	532.351	3.165	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)cc1	2189761	WUHVMBLIOVTLTF-ZDQFFALBSA-N	518.591	3.288	30	40	KGEB	
O=C1N/C(=N\O)S/C1=C\c1cc(Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	9056896	ANSSCKMCVROVJJ-ZSOIEALJSA-N	500.308	3.074	30	40	KGEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2F)N(CCN2CCOCC2)C1=O)Nc1cccc([N+](=O)[O-])c1	25392082	GLVTVGSFLBWRKC-UOODYVSWSA-N	501.540	3.026	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)cc1OC	101311664	HEWKUJKJEPQJGW-XIRWQIPHSA-N	543.436	3.450	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c1C	102539460	CEAOSRJYOJBJKR-IAMBOQNYSA-N	560.445	3.325	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c1C	9271140	XFOVVFLBPOAFMX-LJQANCHMSA-N	504.381	3.321	30	40	KGEB	
N#C[C@H](C(=N/NC(N)=S)/C(=N/NC(N)=S)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	102934992	UXUWNIAETPUALY-ITGTTYIOSA-N	503.444	3.286	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409112535	DOTMFZDZNMCXEX-OGRZUZBBSA-N	546.649	3.023	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(I)c1	409274501	DRVSWPZBYUXBKX-UHFFFAOYSA-N	542.127	3.418	30	40	KGEB	
COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409288088	CNXIWOBHIYOZBB-UHFFFAOYSA-N	513.466	3.473	30	40	KGEB	
CN1/C(=C\C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)(C)c2ccccc21	18145759	STXUZGSUCUYFFU-BWAHOGKJSA-N	512.628	3.064	30	40	KGEB	
CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	102961182	SDTJTZPTRKISJG-RTGZZVAKSA-N	534.635	3.217	30	40	KGEB	
Cc1ccc(S(=O)(=O)O[C@H]2CO[C@H](OCc3ccccc3)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1	104230765	PQGZJCKXPUEOKU-QUMGSSFMSA-N	548.635	3.085	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(OC)c1	409293485	KLXMBZCTCGKCBE-UHFFFAOYSA-N	585.196	3.081	30	40	KGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(N)=O	409319633	JMXUTSUBCUHDLX-AWEZNQCLSA-N	500.397	3.485	30	40	KGEB	
COC(=O)C[C@H](c1cccc(Oc2ncccn2)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804435	WJZKLTXVIBOAPZ-JFLDFIPSSA-N	503.511	3.418	30	40	KGEB	
N#C/C(C(=O)NCc1ccccc1)=c1/s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1	12273869	CUGVRYQTRPQEIG-UMIMOJHWSA-N	516.420	3.481	30	40	KGEB	
COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)c1	22827119	AGMBLDROBTUITG-ATVREWEFSA-N	503.577	3.236	30	40	KGEB	
CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@H]([C@@H](C)[C@@H]1O)[C@H](C)C=CC=C(C)C(=O)N2	263611183	WWHPAZLYOWBVHF-LXFWEWMXSA-N	737.799	3.496	30	40	KGEB	
O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)N1CCOCC1	409402324	DVIHTYXNKAYSJC-UHFFFAOYSA-N	513.510	3.092	30	40	KGEB	
O=C(COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])N1CCOCC1	409408470	XWIMTGLLGJMLNE-UHFFFAOYSA-N	513.510	3.092	30	40	KGEB	
Cc1c(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C	8680904	DUFWHRDRGNYOTB-UHFFFAOYSA-N	505.328	3.206	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	9008619	HFMSUHXLJGFMPV-CZNAVJSXSA-N	522.598	3.413	30	40	KGEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	12682486	PELZAICSKDBLOO-SANMLTNESA-N	503.584	3.224	30	40	KGEB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	15913347	XBEWXAUNLAZLJF-LEHBWIKQSA-N	509.628	3.386	30	40	KGEB	
C=CCn1c(COc2cccc(C)c2)nn(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1=S	102991352	BAXHDMKOFFRIFH-UHFFFAOYSA-N	544.659	3.360	30	40	KGEB	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccccn4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	118918174	RRWSEHJDPHFVMP-CLRNVLRNSA-N	624.775	3.246	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408950886	UJYUXLLNYBZJFO-HZRUTDPJSA-N	520.607	3.380	30	40	KGEB	
Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	1279791	YJPLOAQATHWVFQ-DNEBDMEQSA-N	553.417	3.005	30	40	KGEB	
CS(=O)(=O)O[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1	5662685	MYQXMTLALZTTFT-RGSZASNESA-N	548.617	3.178	30	40	KGEB	
COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(OC)cc1	12651723	JYPKAELMFPPPOJ-XMMPIXPASA-N	529.593	3.441	30	40	KGEB	
COc1ccc(Cl)cc1/C(O)=N\CCc1ccc(S(=O)(=O)N/C(O)=N\[C@H]2CC[C@H](O)CC2)cc1	100054527	IUWSGCQEWOOQDN-HDICACEKSA-N	510.012	3.392	30	40	KGEB	world
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408950889	UJYUXLLNYBZJFO-NHOMFQCRSA-N	520.607	3.380	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1sccc1Br	408958140	VIKFPQPRZDEELY-RXPUKQNLSA-N	553.435	3.031	30	40	KGEB	
C#CCOc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409398655	FPCNPRLYKROUMV-SXGWCWSVSA-N	503.305	3.332	30	40	KGEB	
CCOCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9328914	REBCHCBLAVXTMI-BYNJWEBRSA-N	500.515	3.214	30	40	KGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972874	VRZKOGSYKNTBTB-LRWZUSMTSA-N	526.434	3.495	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(N(C)C)c(Br)c1	408953825	PEKUSOUZLAVKKO-RLWCNIOGSA-N	590.475	3.036	30	40	KGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147760	SRCDVKPDCQXAKY-LJAQVGFWSA-N	521.589	3.346	30	40	KGEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@@H]3[C@H](COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@@H]23)cc1	104090127	XSMWSAVESVRFGX-NEWJYFPISA-N	570.682	3.454	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1	118920811	UJWNAZGPJXVRCE-QNLWEZOPSA-N	601.737	3.120	30	40	KGEB	
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC	214650000	PAUFNXUIAVQOCT-SFQUDFHCSA-N	511.394	3.308	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312818	PYNRNIQHJCGHTO-KGVKNWKDSA-N	575.709	3.441	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	102499265	SQGZUPVNUHNGEZ-NPJIAGGLSA-N	510.587	3.165	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c1C	102931803	OTJKXSNUPJZOJG-ZMESVYRVSA-N	504.381	3.164	30	40	KGEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CCCC(=N)N)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533104	AJKMRZLROUQYQK-JSVFEDEGSA-N	540.705	3.450	30	40	KGEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(=O)NCC(=O)O)cc3)C[C@H]1C)C2=O	524729785	JGSPFNDXMQZBES-YDBLSZJJSA-N	514.918	3.090	30	40	KGEB	biogenic
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(N)=O	1531297867	WPWCTWZXFQQCCG-LYORIEDSSA-N	502.325	3.327	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	79216834	DJJOTTVFVWNCDS-AQZDURODSA-N	648.753	3.406	30	40	KGEB	biogenic
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1	102865518	CFDLIEKPXWLUNX-NPJIAGGLSA-N	504.562	3.464	30	40	KGEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	409301705	DGZQAQQQJTWCJV-UHFFFAOYSA-N	573.444	3.419	30	40	KGEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	1531134603	SEOMTSROSKKODB-MUXKCCDJSA-N	602.442	3.493	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	8859414	LITXZRQEWUWXBW-NRFANRHFSA-N	501.923	3.167	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nc2sc3c(c2c1=O)CCC3	12653669	VZLCVZZPUYPCFR-UHFFFAOYSA-N	504.659	3.114	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	97966456	QDUIICIYGACXBF-MFCBUNOESA-N	578.643	3.306	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	408770310	WAKYCWFQGNOXGX-JKALPCAWSA-N	621.478	3.375	30	40	KGEB	
C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	68602192	YOYFIXDRWBRSOW-QAAFJCSASA-N	576.639	3.007	30	40	KGEB	
CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1	98047926	LUDDZRMQSZYQOQ-VWLOTQADSA-N	555.697	3.145	30	40	KGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	29748981	PRXARFJABHKZIY-GEFUHLBYSA-N	545.636	3.221	30	40	KGEB	
COCCN(CCOC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O	67898898	XLGYGSNQFXFHTK-AZCBIJCDSA-N	513.679	3.237	30	40	KGEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(Cl)c1O	408938562	ARDVBYJZOQKNCE-KFMGSWDNSA-N	597.850	3.329	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OCC#N)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC	408952577	VJHWPVWQKVFAIS-PKGQOAHCSA-N	643.472	3.389	30	40	KGEB	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	150344775	ARGSAHDGPPMQOI-PUUUAFCDSA-N	651.753	3.317	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(C(=O)O)c2)c1C	408939222	BAOFWWCSEZDVFC-QNQDTQLZSA-N	605.648	3.313	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1	408946014	HZRLYOVFNTTYIH-IVXWIHHPSA-N	609.592	3.384	30	40	KGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408948584	KSSCGQJFOYINRO-OSTCCFEFSA-N	649.097	3.201	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cc(C(=O)OCC)ccc21	100874189	KJKHLFDMLAONPM-RQZHXJHFSA-N	561.682	3.090	30	40	KGEB	
COc1cccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1	102925585	BUXNTXOEVDYNSL-CZNAVJSXSA-N	516.598	3.333	30	40	KGEB	
C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3	103140495	SYAAMRYSFFCTGO-SFHVURJKSA-N	622.773	3.021	30	40	KGEB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(OCC#N)cc3)c2=O)=N1	408926991	ODCNSKFNHJADFM-PNZYDNNZSA-N	531.590	3.210	30	40	KGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Cl	408944048	GEAOFFTWAGYXLJ-SLAATXNZSA-N	639.489	3.456	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	634282	MLKWHDUYNQSAMQ-HOGKFDNTSA-N	520.010	3.355	30	40	KGEB	
N#Cc1nn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c2nc[nH]c(=O)c12	5544751	HVJIZKAPCMQVIJ-PTSPBZQHSA-N	605.563	3.197	30	40	KGEB	
CC(C)(CNC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)[C@@H](O)C(=O)O	59485626	XZFSKAUTOQNPFT-DFVMQKFUSA-N	502.652	3.437	30	40	KGEB	
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	524731476	ZKDYMMHURFGGTF-ZQQKKWTNSA-N	594.020	3.198	30	40	KGEB	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3cc(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC	1559520852	MWEAFEMMGZZNAA-MCZLXOQKSA-N	824.925	3.406	30	40	KGEB	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	2130895	CRHSQDHXTUIYLY-HCCOBYPGSA-N	545.673	3.367	30	40	KGEB	biogenic
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1C	9271476	CEKSCKVJBJJZQL-QHCPKHFHSA-N	522.558	3.300	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC(C)C)cc1	408937879	ACSKLTZPUJEPIY-DJCCFMDRSA-N	540.617	3.242	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21	409386956	IBCVLWODSPNUDA-QKJBWNOYSA-N	557.628	3.210	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21	409389663	RCONCGDKVSJLRF-QKJBWNOYSA-N	543.645	3.490	30	40	KGEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1OC	13811282	DUMNGINNCPJIQN-WBGUNQGMSA-N	511.603	3.297	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)cc1OCC	100305841	CXHPHTJLKRLYPQ-QARYAGPDSA-N	548.617	3.491	30	40	KGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319390	TUPHRMRQAVQINI-ZLDSNXLKSA-N	524.709	3.357	30	40	KGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c2)CC1	103041312	IRHGVUZNZPSEPL-UHFFFAOYSA-N	592.743	3.348	30	40	KGEB	
Cc1ccc(-n2c(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)s/c2=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1	150462291	HWTAIDRVADQURK-AWSNDJBBSA-N	629.720	3.432	30	40	KGEB	
CCOc1ccc(Cl)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408946830	IQLCPLURTSZGST-ISCPBMQLSA-N	547.008	3.259	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OC(C)=O)c(OCC)c1	408949731	LTZDBPWTWLTPGO-GIDJDQATSA-N	696.495	3.136	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042249	WZFRDVUESOOOKC-CJIXEESDSA-N	717.538	3.256	30	40	KGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OC	409198058	VWIBXHJPHMKYQX-KQWNVCNZSA-N	507.568	3.219	30	40	KGEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC	409308503	YRLPCHUFALQFGU-UHFFFAOYSA-N	519.308	3.208	30	40	KGEB	
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2Br)ccc1OCC(=O)N1CCOCC1	3433083	VOBTYHOAXVHDQY-ZMOGYAJESA-N	532.420	3.125	30	40	KGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1	20065103	FKBQTTPZYRPZIN-HXUWFJFHSA-N	516.348	3.268	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)O)c(OC)c4)c(=O)n32)cc1OCC	101310648	ONGGBHJQFLCBGJ-GWXSLXSZSA-N	608.669	3.234	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(CC)c2ccccc12	408958674	WIWHVQAPAJEJBX-HLBKOFPLSA-N	535.601	3.182	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	8791979	IJZDOQVNDUAEQV-MTDJNUHGSA-N	506.665	3.141	30	40	KGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	9334164	KDKZXHULHGUMRV-MRJHHRETSA-N	501.377	3.212	30	40	KGEB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	15913352	XBEWXAUNLAZLJF-XOWTYJCDSA-N	509.628	3.386	30	40	KGEB	
O=C1CSC(N/N=C2/S[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)N2Cc2ccco2)=N1	16807516	VVUNXDUMBCGGSY-QXPQEDMOSA-N	511.507	3.261	30	40	KGEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20101625	VXAYBCNDNHFEOY-JOCHJYFZSA-N	514.420	3.426	30	40	KGEB	
CCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	20358321	WBOIHGJFTJGZAG-GDLZYMKVSA-N	515.566	3.254	30	40	KGEB	
COc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102931624	BQXQBNOWMHFUBY-ONQGDUAMSA-N	546.624	3.342	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(N(CC)CC)cc1OC	408941831	DCESWILZAPAIJZ-ZXLOOTFSSA-N	569.659	3.062	30	40	KGEB	
C[C@H](Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)C(=O)O	409407588	UTIZDGAUEQAJIF-TVXZTZGSSA-N	512.154	3.205	30	40	KGEB	
O=C(C[C@@H]1S/C(=N/N=C2CCCC2)NC1=O)Nc1cccc(NC(=O)C[C@@H]2S/C(=N/N=C3CCCC3)NC2=O)c1	100951604	RYSHBIOTJBXAMU-PMACEKPBSA-N	582.712	3.379	30	40	KGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1	101101230	OYSKWYIOWQLOCM-IAMBOQNYSA-N	525.403	3.159	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408922275	OHNIHLKZMQJKJA-IVNHJSRESA-N	502.592	3.209	30	40	KGEB	
C#CCOc1ccc2ccccc2c1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408940276	BUFMPYLCMVOJRD-HTMWMYCBSA-N	572.618	3.372	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1	408951392	NEUUAHSQLSHVKH-JFCQRZRWSA-N	579.566	3.375	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OC)c(OCC)c1	408957122	SGEVTRLICXYLGI-RXVUIVJYSA-N	577.034	3.268	30	40	KGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(N)=O	1531303332	BJJUNAIASDABGO-LYORIEDSSA-N	502.325	3.327	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	38139798	BMHQXRZEFATIHY-AREMUKBSSA-N	538.597	3.166	30	40	KGEB	
Cc1c(/C=N\n2cnnc2N/N=C/c2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)c(=O)n2c([nH]c3ccccc32)c1C#N	102594510	VNDXEPFUNFMEQT-QBCNNPKGSA-N	580.572	3.155	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	108228585	FVZAXJFWVOQTLT-LJQANCHMSA-N	546.447	3.429	30	40	KGEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223225479	QNRHAWJQEDEXPL-MUUNZHRXSA-N	549.693	3.399	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2nc(N)n[nH]2)c2ccc3c(c2)OCO3)C(=O)C[C@@H]1C	1547208861	QQTICRJZDYBDOC-ZBBSHVPNSA-N	626.022	3.011	30	40	KGEB	biogenic
C=CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408957889	ULGHINJWNLQVMK-PSTCCKRPSA-N	568.627	3.171	30	40	KGEB	
COc1cc2nc(C)n(CCN/C=C3\C(=O)C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)c(=O)c2cc1OC	1547139757	ZSBAXMBHEPJETL-RSDNARLHSA-N	612.035	3.058	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c1C	9271138	XFOVVFLBPOAFMX-IBGZPJMESA-N	504.381	3.321	30	40	KGEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	36638607	GPLKCVRXWFRPGQ-DFFQFHJCSA-N	529.684	3.420	30	40	KGEB	
CCC/C(NC[C@@H](C)N/C(CCC)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O	100158428	ZEQTYYKGWIBESH-GHEOQHQZSA-N	574.715	3.377	30	40	KGEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310587	MMAYYJCYSZCXMB-PTLTXODJSA-N	511.666	3.382	30	40	KGEB	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1	253500003	TWQWRHIQRAZHPR-UIMQOMEJSA-N	576.639	3.007	30	40	KGEB	biogenic
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(O)c(I)c1	408959141	YMDITBXLLFOGDQ-GVEGARIQSA-N	689.301	3.280	30	40	KGEB	
CN(C)[S@](=O)(O)=C1C=CC(=NC(=O)CSc2nnc3n(Cc4ccc(F)cc4)c4ccccc4n23)C=C1	409416077	PLBZNRSUXRVEIM-UHFFFAOYSA-N	538.630	3.464	30	40	KGEB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(I)c1OCc1ccccc1C#N	658660	DIDYBYPYAYZCRW-LZYBPNLTSA-N	547.374	3.397	30	40	KGEB	
CC(=O)/N=C1/NC(=O)/C(=C/c2cc(Br)cc(I)c2OC(C)=O)S1	13881594	GRCKZTIDDZHSIN-WCIBSUBMSA-N	509.119	3.085	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)cc1	20442206	KBLOOLGLPOVNFH-VWLOTQADSA-N	508.571	3.179	30	40	KGEB	
C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C1=C(OC)C(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@H](C(C)(C)O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@@H]2O)C1=O	252516444	SOJLUKNFWGXUFS-LODCKHKASA-N	618.720	3.253	30	40	KGEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC(C)C)cc1	408937882	ACSKLTZPUJEPIY-ZPGVZFHDSA-N	540.617	3.242	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(N(CC)CC)cc1OC	408941817	DCESWILZAPAIJZ-AVMFPXLXSA-N	569.659	3.062	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC(C)C)c(OC)c1	408945572	HTZSPTBHEYRIEN-KDPKLCKZSA-N	570.643	3.251	30	40	KGEB	
C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cn(CCOc2ccccc2)c2ccccc12	409206652	ZKVQVWCHQNUEQI-BRPDVVIDSA-N	528.617	3.025	30	40	KGEB	
CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409279948	IWLANWWYULPZBW-UHFFFAOYSA-N	532.351	3.336	30	40	KGEB	
C=C(C)COc1c(OC)cccc1[C@H](CC(N)=O)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O	524729144	FYSBNTWTZBNNSQ-QTEQDKRBSA-N	561.635	3.097	30	40	KGEB	biogenic
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cc(Br)ccc1O	2248143	JSZWGSNVZKVAHY-VNNUCYRFSA-N	509.364	3.426	30	40	KGEB	
CN(C)S(=O)(=O)c1cc(/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1	100257760	ODZWAIMEFMCDMV-XIEYBQDHSA-N	501.609	3.423	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	101316185	MLVRKVHKHVTSOH-QDVZPWOHSA-N	538.873	3.229	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	102929448	QWRAUUSIDUEKNC-NPJIAGGLSA-N	510.587	3.165	30	40	KGEB	
Cc1ccc(S(=O)(=O)/N=C2/CCN(S(=O)(=O)c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1	104228076	OGOTYOQSYPDSKB-IZHYLOQSSA-N	547.680	3.400	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1OC	12532086	JPQVZQRSTKCGML-KTCKORJGSA-N	500.964	3.320	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1C	97970918	LWVIJSSURSPVLZ-RUZDIDTESA-N	555.628	3.126	30	40	KGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(C)nn2c1nc(N1CCOCC1)c1ccccc12	97984163	BBQNQVLZUSANCM-WPWMEQJKSA-N	566.644	3.412	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c1C	102860886	VUZUHRNRTWINNJ-ZZIWUOEGSA-N	509.603	3.261	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C(=O)NC1=S	408902718	QIXNUABASVGIFQ-MHWRWJLKSA-N	518.364	3.418	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C(=O)OC)cc2)c1C	408946946	IYNHENDFOLDWGA-KJKYMQMDSA-N	619.675	3.401	30	40	KGEB	
COc1cc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)ccc1N1CCCS1(=O)=O	604405421	SITMQBVAJFQGNU-BSKIJULFSA-N	568.604	3.229	30	40	KGEB	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Cl)cc1	38146802	WZGPLJBQCZIKSR-XMMPIXPASA-N	562.088	3.281	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	85413577	GZYHZABXBSUHBW-SBUREZEXSA-N	513.543	3.487	30	40	KGEB	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	97999930	PSMLZCCJKKGSFH-PRYHLVJASA-N	653.725	3.060	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OC(C)=O)c(OCC)c1	408947335	JAGOYHGUVBIXSI-PNPAMGJOSA-N	649.495	3.294	30	40	KGEB	
CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409354041	XCGYSHNMYUJZSZ-CYBMUJFWSA-N	504.337	3.476	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C([C@H](CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c3ccc(SC)cc3)=C(O)C[C@@H]1C)C2=O	1547206009	ZQJIRJBNFKGQCC-ZIKBDJFLSA-N	666.170	3.262	30	40	KGEB	
O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)ccc1N1CCOCC1	100473153	UQJZYHLLAWHZQL-NHFJDJAPSA-N	543.646	3.193	30	40	KGEB	
CCC(CC)C(=O)O[C@]12[C@H](OC(=O)C(C)C)[C@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@@H]3[C@@H]1C2(C)C	252505333	LEXDMFDDGUTINX-LHCSPSHWSA-N	532.674	3.124	30	40	KGEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(CC)c2ccccc12	408958678	WIWHVQAPAJEJBX-WAQZCJMBSA-N	535.601	3.182	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cc3ccccc3nc1O)C2=O	604404586	FDGZWDXDPBLNIJ-FGUXERLGSA-N	631.041	3.443	30	40	KGEB	biogenic
CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O	1074827531	XJSFLOJWULLJQS-SVYUFQSTSA-N	828.006	3.013	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1	6143945	CGIWZAQZMULSEX-OAQYLSRUSA-N	501.377	3.368	30	40	KGEB	
C=C1C(=O)[C@@]23[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)C[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@@H]1C[C@H]3OC(C)=O	8382463	YBAWMVOLVAQCKM-COSXVRMKSA-N	518.603	3.322	30	40	KGEB	biogenic,in-vitro
COC(=O)c1ccc(COc2ccc(/C=N/Nc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])cc2OC)cc1	12649396	FTVHKYWDYJZTQD-DHRITJCHSA-N	514.516	3.062	30	40	KGEB	
O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	13128723	JYVGYGMGHBOSQG-UHFFFAOYSA-N	500.602	3.272	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(OC)c(OC)cc21	60266450	MLGMDOVTIRQUGO-KZIUFBKBSA-N	531.656	3.445	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1c(C)n(C)c2ccccc12	408959175	YOWUEQMRVNNFRF-ZPGVZFHDSA-N	535.601	3.007	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OC	409016828	VXVBQGAWXDULTO-HGLKBHAMSA-N	515.325	3.300	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(I)c2)cc1	101317681	BRTFUIPGSCUBIY-SCQYRGFBSA-N	542.420	3.144	30	40	KGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(=O)OC)cc1	102885223	LEFHRISQBPKKLE-SBXHHDGASA-N	508.571	3.398	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2C)o1	408942533	DTYJQCCVNMWTNB-FJZWTQSASA-N	592.605	3.474	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OCC#N)ccc2ccccc12	408956307	RDHWYYGNNMIBKD-XHUQXDCKSA-N	573.606	3.263	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409390242	UBJGYOPTWGMJDM-ZCCPQQFYSA-N	543.645	3.488	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(CC=C)c2ccccc23)cc1	98047230	OYWZLWMHKVXACE-WJOKGBTCSA-N	543.620	3.239	30	40	KGEB	
CC(C)[C@@H](NC(=O)CCC(=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)C(=O)N[C@H](Cc1ccccc1)C(=O)O	217347211	JRBSQVCJFAEFQM-XNVXQUSLSA-N	708.849	3.066	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	408596091	OMILTXWCJRHYTI-INIZCTEOSA-N	509.588	3.481	30	40	KGEB	
CCCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408958814	WUJRFBOOPANKFJ-IGSAFADJSA-N	556.616	3.005	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OC)c(I)c1	408943392	FOSVKZHOQZMCLO-WRWQHVCMSA-N	750.328	3.425	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OC)c(OCC)c1	408957119	SGEVTRLICXYLGI-LXIFSBEASA-N	577.034	3.268	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)cc1	2059976	HGKLFARFUYLSEZ-ZDQFFALBSA-N	518.591	3.288	30	40	KGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Br)cc1	9334379	PVFNOVVCNIYXPN-YDJIHCHBSA-N	516.348	3.111	30	40	KGEB	
O=c1nc(-c2ccccc2)n(CS(=O)(=O)c2ccccc2)c(=O)n1/C(=N/CS(=O)(=O)c1ccccc1)c1ccccc1	102628486	XIRIEEOXWYZFES-TVKQRKNISA-N	600.678	3.230	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCC#N)c(I)c1	408950180	MDESHZJHQXABHE-RCBWWDFLSA-N	775.338	3.319	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OC(C)=O	408957344	SSSJGOLATBQOIM-MZTGXAHISA-N	778.338	3.342	30	40	KGEB	
CCOc1cc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)ccc1OCC(=O)N1CCOCC1	14357377	NCMBUUUHPSFPIC-YZSQISJMSA-N	522.598	3.360	30	40	KGEB	
CCOC(=O)C(=CN/C=C(\C(=O)OCC)C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl)C(=O)OCC	103545807	MEFDOOUMBHSMKT-XFXZXTDPSA-N	503.291	3.131	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408941355	CUSMWKBYJQWTOP-CTEWCKCRSA-N	740.548	3.152	30	40	KGEB	
C#CCOc1c(I)cc(I)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408952321	NYMFOSYDYGBQEH-UALNODDKSA-N	774.350	3.428	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc3cc4c(cc3nc1O)OCO4)C2=O	604404473	HPRJIXCNETYJOE-FSJMMSRFSA-N	675.050	3.172	30	40	KGEB	biogenic
COCCc1noc([C@@H](CCSC)N/C=C2\C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)n1	1547139453	QEHQPGUMXNVKKG-RSOBAMGCSA-N	580.059	3.389	30	40	KGEB	
N#Cc1ccc(CSc2nnc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1	2621108	GVQUYYYDTKZPRT-JXMROGBWSA-N	527.653	3.375	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccccc1F	9308504	UFOADJMXGKDEKD-QFIPXVFZSA-N	502.564	3.225	30	40	KGEB	
O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3cc(Br)ccc3O)nc(N3CCOCC3)n2)c1	16399925	GRSAJJFETAKEHM-WSDLNYQXSA-N	515.328	3.274	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	85413583	ZEGONTAJBXEJRZ-XMMPIXPASA-N	526.586	3.404	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312819	PYNRNIQHJCGHTO-QQQCRTOPSA-N	575.709	3.441	30	40	KGEB	
C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OCC)c(OC)c2)C1=O	409102569	DJFLLOYATHKAIK-NTEUORMPSA-N	503.314	3.464	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)c(OC)c1	409299138	QYOUGPPHHFHDAW-UHFFFAOYSA-N	504.337	3.173	30	40	KGEB	
N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	34847889	XQJBJFRFIGPTCY-XYRMDKOISA-N	503.530	3.320	30	40	KGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1	38146803	WZGPLJBQCZIKSR-DEOSSOPVSA-N	562.088	3.281	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]cn5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	70692259	VWNXXDRIBVHHMQ-HSCRAQQZSA-N	536.673	3.310	30	40	KGEB	biogenic
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](OC(C)=O)C[C@]3(C)[C@]2(C(=O)CO)O1	118913181	UOSHEQUPXVUQJA-BAUQNORZSA-N	508.558	3.328	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	216056812	OMTDQOQYWUPIQU-WYMPLXKRSA-N	528.343	3.383	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1	2189723	MRHNJQHNHPLNKK-QKSFETHESA-N	520.607	3.380	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(OC)c1	9329141	YPGCNJDJOJOVQN-XMMPIXPASA-N	528.627	3.485	30	40	KGEB	
CCOC(=O)[C@H]1CCCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4[C@@H]2CCC[C@@H](C)[C@@H]2C)C1	14185769	DTDWXPNNZDAXHI-PASDCYSWSA-N	505.623	3.159	30	40	KGEB	
COc1ccc(C2CC(=O)C(=CNCCN3CCN(C(C)=C4C(=O)c5ccccc5C4=O)CC3)C(=O)C2)cc1	100430673	IHIDQRQFCPJWMZ-UHFFFAOYSA-N	527.621	3.155	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	102513969	QROWZGCZFCFCAH-ONQGDUAMSA-N	576.650	3.351	30	40	KGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	226453205	PBRXBVSKSMRQSO-MQLFIXKRSA-N	575.709	3.441	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	408927656	REWHINQSDNPVHU-CBYYHRJHSA-N	583.062	3.490	30	40	KGEB	
C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCC	408943382	FMSAQTANZGDGMS-NCUQGLLISA-N	582.654	3.343	30	40	KGEB	
CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O	36612703	ZBGOAWNPIPIDQI-UHFFFAOYSA-N	510.568	3.125	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1	408949435	LNINRTNKDUJLRA-NRHAEKNCSA-N	595.565	3.081	30	40	KGEB	
C=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	1772572870	WQVDRQUAJNEZSV-PTUZOVCBSA-N	528.426	3.329	30	40	KGEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	20266843	QZOSCLWXGUROST-RUZDIDTESA-N	508.571	3.157	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118922324	UBTSXEPZDNSQIV-XRRXIANPSA-N	613.752	3.261	30	40	KGEB	
Cn1c(Sc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCC(C(N)=O)CC3)cc2[N+](=O)[O-])nc2ccccc2c1=O	150447454	DGQZSQGWUSQPIR-OKCVXOCRSA-N	666.698	3.233	30	40	KGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)S1	409079538	GMGRPHDKJBFWPF-SXGWCWSVSA-N	542.404	3.357	30	40	KGEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409290064	JQTRWRXQDOEEDG-UHFFFAOYSA-N	532.351	3.120	30	40	KGEB	
CO[C@H]1C[C@@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](OC(N)=O)/C(C)=C\[C@@H](C)[C@H]1OC)C2=O	101511877	PLTGBUPHJAKFMA-XGVXSWJBSA-N	558.672	3.334	30	40	KGEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCCCC3)[C@H]2c2ccc(Cl)cc2)cc1	102861281	FGJOYUPUGBGRRB-AYWGPLOBSA-N	532.062	3.498	30	40	KGEB	
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1OCC(=O)O	409042189	BUBYLKYELJWSSY-OZDWGKQUSA-N	518.123	3.477	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(I)c1	409321010	DRWKGYFIBVNIMC-UHFFFAOYSA-N	569.197	3.462	30	40	KGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1105752	MMIMQCFDVLMFGS-XMMPIXPASA-N	538.601	3.475	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cccc(OC)c21	9489644	DJMJDTACQWOMRA-NGKHFMBDSA-N	501.630	3.436	30	40	KGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972864	VHEBOLPUBIDJAJ-LRWZUSMTSA-N	526.434	3.495	30	40	KGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2ccc(OCC)cc2)c1=O	101432492	FILVABBFAIRGIM-UHFFFAOYSA-N	556.575	3.045	30	40	KGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	102499665	NFKQLQCHNPAZHZ-AYWGPLOBSA-N	507.543	3.430	30	40	KGEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)c1	408720592	WFUVNDZQPGYJGQ-IFRROFPPSA-N	550.127	3.185	30	40	KGEB	
Cc1ccc(N=c2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)[nH]c(N3CCOCC3)n2)c(Br)c1	408720678	BZNFKQVKMOQFNY-FSJBWODESA-N	529.355	3.004	30	40	KGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1	408724637	AOXXAFNCFJYTBV-XXMKCSCWSA-N	520.607	3.380	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(F)cc1	408817758	WRSNGZMKTFLMOM-WLJFKGHSSA-N	511.962	3.493	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1sccc1Br	408958139	VIKFPQPRZDEELY-NANPPUGASA-N	553.435	3.031	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC	409288817	JJGZPEPGBWUIFE-LBPRGKRZSA-N	503.309	3.452	30	40	KGEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)N1CCOCC1	409284561	TZNWRGXUNVMFMT-UHFFFAOYSA-N	556.461	3.468	30	40	KGEB	
CN(C)c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OCC(N)=O)c1	409290936	VSWHVNNFDWVLKN-UHFFFAOYSA-N	500.397	3.269	30	40	KGEB	
COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)c1	22827123	AGMBLDROBTUITG-ZXTIZPPASA-N	503.577	3.236	30	40	KGEB	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1OC(C)=O	70680423	FPIVCKLVSVCJHW-MJLYSQPKSA-N	590.710	3.004	30	40	KGEB	biogenic
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cc(I)c(O)c(I)c1)[C@H]1C=C[C@H]2C12CC2	408725185	JWWYVTMWBURKCA-QOPRBEGZSA-N	560.129	3.133	30	40	KGEB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)N=C1C=CC(=[S@](=O)(O)N2CCCC2)C=C1	409416051	WWNUUTLOWTXVJF-UHFFFAOYSA-N	678.830	3.225	30	40	KGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	8817131	QYTRRNCJJRSUSO-SBXHHDGASA-N	529.659	3.099	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	8859433	XULIVTVFTZHHQQ-OAQYLSRUSA-N	501.923	3.167	30	40	KGEB	
O=C1/C(=N/Nc2ccccc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c21	64633470	JTLZZMCBJJNFAR-JFLMPSFJSA-N	571.380	3.062	30	40	KGEB	
COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)cc1	70706443	UNLZDYGLXLATKJ-NSLHEYKWSA-N	595.733	3.480	30	40	KGEB	biogenic
CCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	102961135	LYJYNUBRJZXLRD-GYRUEZOASA-N	558.682	3.280	30	40	KGEB	
C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1[N+](=O)[O-]	409039670	XCRQLLQPBVZYSC-FGGAIWKESA-N	582.432	3.481	30	40	KGEB	
COc1c(Br)cc(Br)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1	100037772	ASHJMYILFFFFRC-WSDLNYQXSA-N	541.248	3.288	30	40	KGEB	
C=CCn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(C(=O)OC)ccc21	101093755	YVRBVDBRZWBBPA-GHVJWSGMSA-N	505.643	3.265	30	40	KGEB	
NC(=O)C1=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2C(N)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1	101461586	VOKYLAKZGGLWDU-JCZXDDDQSA-N	548.451	3.489	30	40	KGEB	
C=CCOc1c(I)cc(C(=S)N2CCOCC2)cc1I	105670959	JDAJCQMFTBEMNL-UHFFFAOYSA-N	515.154	3.468	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](OC[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	575417202	WEDQXMFONKFJMH-CDVRWITHSA-N	977.966	3.272	30	40	KGEB	in-vitro
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1C	9123680	BMARPNVISYXMSN-HSZRJFAPSA-N	513.591	3.355	30	40	KGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@@H]2c2cc3c(c(OC)c2OC)OCO3)c1	85413166	ORDJLNKLCCXYAD-OAQYLSRUSA-N	510.543	3.115	30	40	KGEB	
C#CCOc1c(I)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408959372	ZKUSTHAPTAKJER-OZORCGAZSA-N	774.350	3.428	30	40	KGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1	409303952	ISGWMEVQFMHMID-UHFFFAOYSA-N	594.260	3.358	30	40	KGEB	
CCCOc1c(I)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1OC	15224569	SPSYYEHFWJFBJV-FOKLQQMPSA-N	515.327	3.300	30	40	KGEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16740969	MEEUCHHRFWYFCH-KFHKKCEOSA-N	504.430	3.190	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1C	102518318	MNXBADSROKPFME-ZZIWUOEGSA-N	509.603	3.295	30	40	KGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1I	408917468	VBJJTKLHOYZXLE-GDNBJRDFSA-N	506.296	3.274	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1	408946011	HZRLYOVFNTTYIH-FACGKSROSA-N	609.592	3.384	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC(=O)O)c(Br)c1	408957193	SJMYTSGEJLXCIZ-KYZRTJLLSA-N	700.337	3.196	30	40	KGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(N)=O	409320060	BJJUNAIASDABGO-LBPRGKRZSA-N	502.325	3.327	30	40	KGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147449	SWFKUWIYNGKSPI-PMERELPUSA-N	533.625	3.297	30	40	KGEB	
C=C1C[C@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O[C@@H]7CC[C@@H](CC(=O)C[C@@H]8[C@H](C[C@H]9O[C@@H](CC[C@H]1O2)C[C@H](C)C9=C)O[C@H](C[C@H](O)CN)[C@H]8OC)O[C@H]7[C@H]6O3)[C@H]5O4	256967738	UFNVPOGXISZXJD-KTIHTHELSA-N	729.908	3.438	30	40	KGEB	
COc1ccc(-c2cc(-c3ccc(Cl)cc3)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1	6004598	NWKUBOXKROYTGF-JTKSJCOOSA-N	514.987	3.058	30	40	KGEB	
COC(=O)[C@H](/C(C)=N/C(NC(C)=O)(C(F)(F)F)C(F)(F)F)C(NC(C)=O)(C(F)(F)F)C(F)(F)F	100229888	BBTKREHFJVOCBZ-SESBBPDISA-N	529.278	3.193	30	40	KGEB	
Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	102983753	WAAHXQKJTVHBEF-ZMOGYAJESA-N	522.946	3.348	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OC	409319780	LSNWWELVOBCZBT-UHFFFAOYSA-N	503.309	3.454	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409355966	GBWVEWFXFQUNSL-HXUWFJFHSA-N	548.669	3.467	30	40	KGEB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	2120709	JTPVDMVNAOFKNC-LWUPDDLQSA-N	517.607	3.443	30	40	KGEB	
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CCC2	12590578	GOXWLQHWBBRLSA-UHFFFAOYSA-N	509.617	3.325	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32634658	PHHUPXWAKQPGEF-QDTLIHHDSA-N	507.556	3.222	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(OCC#N)cc4Br)c(=O)n32)cc1OCC	408949158	SBEPBSTUEFUTMX-WRPBSQTBSA-N	628.501	3.489	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F	409403635	AGSKXIJRGREQPT-PCNTZYQVSA-N	522.489	3.291	30	40	KGEB	
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCCCCCN)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(=N)O)C2=O	1857792341	FEKZHEHNADINKB-NZBQYLPXSA-N	644.810	3.285	30	40	KGEB	
COc1ccc(/C=N/N(CCOC(=O)c2ccc([N+](=O)[O-])cc2)C2=NS(=O)(=O)c3ccccc32)cc1	59488040	PYKPXKZIAGNMTR-PCLIKHOPSA-N	508.512	3.245	30	40	KGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2cccc(Cl)c2)c1=O	101241131	LXBNIJAMXCTLFI-UHFFFAOYSA-N	546.967	3.300	30	40	KGEB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(OC)c(OC)c5)C(=O)[C@H]34)[C@@H]21	101261969	HMBPECWNNWUOKS-CBJJGYIWSA-N	513.641	3.497	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1	102550712	WXIVTNXKKPPEMS-AYWGPLOBSA-N	514.600	3.025	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408944937	WBJSLYQSWMEZTL-QKSFETHESA-N	547.633	3.496	30	40	KGEB	
N#Cc1c(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)sc2c1CCCC2	409391944	PLCRNVUEMBFLHY-UHFFFAOYSA-N	507.645	3.416	30	40	KGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCOC)cc1	100873161	QEPOQLCXCLXQMK-IZHYLOQSSA-N	501.630	3.462	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	101316188	MLVRKVHKHVTSOH-YQBFYPLFSA-N	538.873	3.229	30	40	KGEB	
O=[N+]([O-])c1cccc(/C=N\CCN2CCN(CC/N=C/c3cccc([N+](=O)[O-])c3O)C2c2cccc([N+](=O)[O-])c2O)c1O	104094052	XGIUKPGAMWNKBH-PSUTYVDASA-N	593.553	3.382	30	40	KGEB	
C#CCOc1c(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(Br)cc1OC	408820175	VVOMEBBUCFMMQH-GZTJUZNOSA-N	501.358	3.310	30	40	KGEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408829827	OUUGRQYLIPMKJM-FOOJEKODSA-N	502.592	3.127	30	40	KGEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	409277911	BUCAEVDXZBUEFT-UHFFFAOYSA-N	503.353	3.046	30	40	KGEB	
CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C/[C@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC	584577504	JTSDBFGMPLKDCD-KTLHPTNISA-N	869.147	3.341	30	40	KGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	29748989	PRXARFJABHKZIY-QJWGWKRISA-N	545.636	3.221	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c(C)c1	102865701	LGZYKKZZKXQJSX-NPJIAGGLSA-N	510.587	3.165	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	150405470	DJJOTTVFVWNCDS-SZAKGCMWSA-N	648.753	3.406	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(O)c(Br)c1Br	408952861	OCZZAZHFPRZITC-DZEQTKDHSA-N	672.327	3.446	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(I)c1OC	408959481	ZWMGDXMZVRKSSQ-YOHHBYEBSA-N	658.877	3.474	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)N1CCOCC1	409278395	DLRIFMPUNNYYDT-UHFFFAOYSA-N	533.810	3.495	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O	97967468	FZXFSDIFIVBHEO-NPMXOYFQSA-N	573.440	3.397	30	40	KGEB	
O=C(/C(=C(\S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[n+]1cccc(CO)c1)c1ccc(OC(F)F)cc1	97981944	GRSIHYVXYSSOLH-UHFFFAOYSA-O	578.639	3.140	30	40	KGEB	
C#CCOc1ccc2ccccc2c1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408940279	BUFMPYLCMVOJRD-TXZCRDSSSA-N	572.618	3.372	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(O)c(Br)c1Br	408952860	OCZZAZHFPRZITC-BEBBLRIWSA-N	672.327	3.446	30	40	KGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)OC(C)C	409366692	UYXMRANVXFLBBA-UHFFFAOYSA-N	551.337	3.318	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(OC)c(OC)cc4OC)c(=O)n32)cc1	8445299	VZGVNZLFGPIYBQ-GVMLUORFSA-N	550.633	3.389	30	40	KGEB	
O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)nc(N3CCOCC3)n2)c1	100036597	XVMCDFPHNHEZSC-SSDVNMTOSA-N	560.325	3.182	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)c(OC)cc2OC)cc1	32505783	JHKRWQVWYRCAMY-QSXARVNPSA-N	511.021	3.210	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1	70698677	BMMIHPVNURNNGG-TZIITZRDSA-N	593.673	3.263	30	40	KGEB	biogenic
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1OC	101312299	GJMDOELJPNVKIO-JITNXMJGSA-N	525.446	3.310	30	40	KGEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]3[C@@H](COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@H]23)cc1	104090123	XSMWSAVESVRFGX-NVPYSNMXSA-N	570.682	3.454	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408769798	PBAXNAQRFKDAIG-RNHBDSLOSA-N	508.621	3.271	30	40	KGEB	
CCOC(=O)COc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408954177	PHICDDPEJVRPOK-CTEWCKCRSA-N	693.548	3.310	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(OC)c1	409293377	HVLBNQWNAXQTAL-UHFFFAOYSA-N	543.418	3.240	30	40	KGEB	
C#CCOc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409403907	JKZIDHVUGVSLEA-GVAFMPQTSA-N	572.140	3.049	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccccc1)C2=O	524729175	HFQHDROEULSZKL-QCMSLDSMSA-N	563.994	3.189	30	40	KGEB	biogenic
COC(=O)[C@@H](/C(C)=N/C(NC(C)=O)(C(F)(F)F)C(F)(F)F)C(NC(C)=O)(C(F)(F)F)C(F)(F)F	100229891	BBTKREHFJVOCBZ-RAIZAWGASA-N	529.278	3.193	30	40	KGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1	102611698	JREKBDPFWAVIGZ-MOBKVPTQSA-N	500.617	3.303	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	102857186	WUTBFSJQLWWOBG-AYWGPLOBSA-N	514.575	3.103	30	40	KGEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223009628	BXVZFBGSEVEUOO-HHHXNRCGSA-N	519.667	3.391	30	40	KGEB	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/N=C2\CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@]4(CCN6CC=C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5	242390308	AJPSBXJNFJCCBI-PTZALHCPSA-N	650.776	3.275	30	40	KGEB	in-vitro
CC(C)[C@H](NC(=O)CNC(=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	59409514	UIDVJMXFGYZPGV-RUHWXVNXSA-N	517.667	3.024	30	40	KGEB	
CCOC(=O)[C@@](NC(=O)Nc1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1)(OCC(F)(F)F)C(F)(F)F	100228612	JTFFPXJAZUTLAR-HZPDHXFCSA-N	544.323	3.132	30	40	KGEB	
CCOc1ccc(Cl)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408946832	IQLCPLURTSZGST-URFBPECUSA-N	547.008	3.259	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1	409406035	JHXJFZJKTCXYTO-KLDKWKSESA-N	505.483	3.412	30	40	KGEB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)cc2)CC1	9404825	AZCRTSSATSGTAB-INIZCTEOSA-N	516.645	3.460	30	40	KGEB	
CNc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1[N+](=O)[O-]	14359812	KDIDAHVXIKXJSK-FSJBWODESA-N	514.476	3.490	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(CCC)c2ccccc23)cc1C	98047858	WUTLUKDHGJATKF-WJOKGBTCSA-N	545.636	3.381	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Cl)c1	409307537	VJJZAJWBTLZFGW-UHFFFAOYSA-N	519.783	3.241	30	40	KGEB	
Cc1cc(C)nc(/N=C(\NCCc2c[nH]c3ccccc23)NC(=O)CCN2C(=O)c3ccccc3C2=O)n1	2430605	UFJPWXQOQZMXCR-UHFFFAOYSA-N	509.570	3.197	30	40	KGEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)CC2)cc1C	12870457	GUHGEGKWYVQIMX-UHFFFAOYSA-N	501.580	3.333	30	40	KGEB	
COC(=O)c1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c2=O)cc1	27461011	LXTNWRQIERYKRK-LPJLMIKISA-N	509.587	3.444	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	226850512	PYNRNIQHJCGHTO-MQLFIXKRSA-N	575.709	3.441	30	40	KGEB	
COC(=O)c1ccc(/C=N/Nc2nc(=Nc3ccc(C)cc3Br)nc(N3CCOCC3)[nH]2)cc1	408720793	DIBHPHNGUQKHQJ-AFUMVMLFSA-N	526.395	3.177	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	408766629	DEBUTSPCEDQXEV-JKALPCAWSA-N	530.027	3.424	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OC)c2ccccc12	408937891	AEEAYMZVZBQOGE-JCBGDJHISA-N	548.596	3.369	30	40	KGEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(I)cc1OC	408945856	OEDANJZEPFGBSJ-BZNKKWMXSA-N	674.513	3.441	30	40	KGEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC	409163926	ZSAWXIWVJXTAIC-MTJRWTQQSA-N	539.610	3.343	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1	8996393	NHVLFIRXDYFYDF-SBXHHDGASA-N	508.571	3.023	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	102927955	HFINTVPUBQUVRT-HOGKFDNTSA-N	515.950	3.401	30	40	KGEB	
COc1cc(Br)cc(/C=N/NS(=O)(=O)c2ccc(I)cc2)c1O	408811257	AOXPYVFYWSZDOG-CAOOACKPSA-N	511.135	3.080	30	40	KGEB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(C#N)cc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409378904	SCTCRGYWAUHZIW-XZOQPEGZSA-N	518.478	3.050	30	40	KGEB	
O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccccc2OC(F)F)c1)N1CCOCC1	15981434	IBDWQTIZPYUZCU-FSJBWODESA-N	504.968	3.283	30	40	KGEB	
COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2)c1	22827131	AGMBLDROBTUITG-ZXCNWLNQSA-N	503.577	3.236	30	40	KGEB	
CCCCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	102682320	DNXZWSFFMAROKN-ZENVMKIOSA-N	518.566	3.359	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)cc(I)c1O	408952290	NXQWRLKKFGDBKS-HFAWVOQKSA-N	736.301	3.122	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(C)(C)[C@@H](O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	70692023	MTALBLONEOGVGP-ZABIIHFBSA-N	532.678	3.230	30	40	KGEB	biogenic
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	524731433	XQJJQIQKYJQPTD-NSHQFOKRSA-N	624.046	3.206	30	40	KGEB	biogenic
N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2cc(Br)c(O)c(Br)c2)c(=O)n1-c1ccccc1	102963883	VAJRQMKJUSURPU-SJYCQDLLSA-N	575.282	3.255	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	635425	TTYRUCYQSLBYQN-SBXHHDGASA-N	529.618	3.098	30	40	KGEB	
Cc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1	71134419	YWUQOVXSSVMQLM-UHFFFAOYSA-N	501.608	3.382	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Br)c1	102896000	UTDITQASRXGTMP-YDJIHCHBSA-N	537.432	3.158	30	40	KGEB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1	408926942	VBPNVVJXOPVKGI-GJFKPFFXSA-N	531.590	3.210	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC(=O)O)c(I)c1	408944161	GMIAQZSEQKZYEJ-KYZRTJLLSA-N	747.337	3.038	30	40	KGEB	
COc1cc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	408976699	SJXRSTHKEUZVMQ-QCFMCPCVSA-N	676.742	3.308	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	8904974	WUTBFSJQLWWOBG-ZHHPLPSFSA-N	514.575	3.103	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC	9260957	ZBWQQYOEKQUQDG-RSYJBZMQSA-N	503.314	3.462	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)ccc4OCC#N)c(=O)n32)cc1OCC	408939070	HXACKKCCSORYEQ-JXCKLXDISA-N	598.475	3.480	30	40	KGEB	
CCCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408946068	IBDOVRNFMVDKDL-ZXLOOTFSSA-N	570.643	3.395	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1sccc1Br	408958142	VIKFPQPRZDEELY-ZCTVUFTBSA-N	553.435	3.031	30	40	KGEB	
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cl)c(/N=C4\N[C@@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1	2959362	BWHVROAPNXFRRN-IFMALSPDSA-N	519.092	3.409	30	40	KGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4cccc([N+](=O)[O-])c4)n(CCCOC(C)C)c3nc12	102904892	FLHWRMBJWLFYTG-FAJYDZGRSA-N	500.515	3.294	30	40	KGEB	
C=CCn1c(=O)/c(=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)s/c1=C(\C#N)C(=O)C(C)(C)C	34675270	RXHOCCVXRBOOHX-ZDMONSNWSA-N	507.597	3.063	30	40	KGEB	
C=C1C(=O)[C@@]23[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O	245241180	YOYFIXDRWBRSOW-LTBQMVMHSA-N	576.639	3.007	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]cn5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	70692260	VWNXXDRIBVHHMQ-ULHAHEQLSA-N	536.673	3.310	30	40	KGEB	biogenic
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C	102377708	SKZOQIXYTISWAD-SBXHHDGASA-N	509.559	3.444	30	40	KGEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	409208795	CCFHTQPVXSVZRO-LICLKQGHSA-N	502.296	3.140	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCCC2)cc(OC)c1OC	41544783	LABBTJJUSHYWHH-HSZRJFAPSA-N	510.543	3.115	30	40	KGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1	102872166	UUYNPQDUNKGNQR-NXLSWJSLSA-N	505.527	3.184	30	40	KGEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1OC(C)=O	118922249	FPIVCKLVSVCJHW-OXZSPHBYSA-N	590.710	3.004	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2C)o1	408942542	DTYJQCCVNMWTNB-PVHWHBEKSA-N	592.605	3.474	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I	409049262	YPLDJFPZIZZQPH-ZUCAMLDZSA-N	716.550	3.365	30	40	KGEB	
COC(=O)c1ccc(NC(=O)CNC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)cc1	604405977	VPIFTXAITAYAPP-SRGMZFCMSA-N	528.945	3.179	30	40	KGEB	biogenic
COc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2-c2ccccc2)cc1	5956475	GBUGBWQTPTUOGS-IJVSREMNSA-N	522.583	3.461	30	40	KGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1OC	20219728	BQSHHSYZUYIVHW-JOCHJYFZSA-N	513.591	3.355	30	40	KGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c1	59418461	RVUXJZBIZMGORV-GJFKPFFXSA-N	520.607	3.380	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409032706	MRVQGSZKTACNOV-RNHBDSLOSA-N	614.461	3.424	30	40	KGEB	
COc1ccc([C@H]2C3=C(CCCC3=O)N=c3s/c(=C/c4cc(OC)c(OC)c(OC)c4)c(=O)n32)cc1	28466310	DRCBURZLJRBAPU-XPCGLTFESA-N	506.580	3.003	30	40	KGEB	
N/C(C/C(N)=N/Nc1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-])=N\Nc1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-]	59662121	YNXAUQBGFXZBGO-UHFFFAOYSA-N	531.229	3.085	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	102619472	ASQIYMHKNGEHBW-YDJIHCHBSA-N	525.539	3.270	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O[C@@H](C)CC)c(OC)c1	408947412	JEDKHOSGUTYIFX-WGWAMASTSA-N	570.643	3.393	30	40	KGEB	
CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408958280	VKKPCGQBQJDFSA-IYYUSKDXSA-N	591.459	3.368	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1c(C)n(C)c2ccccc12	408959172	YOWUEQMRVNNFRF-DJCCFMDRSA-N	535.601	3.007	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	409210853	LFPRBXNMZIKLGO-WOJGMQOQSA-N	563.323	3.372	30	40	KGEB	
CCOC(=O)[C@H](C)Oc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409404710	LUXNAZMFUSTUQX-KMNSEVKQSA-N	634.208	3.367	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3O)[C@]23C(=O)N2C(=C3C(N)=O)c3cc(OC)c(OC)cc3CC2(C)C)cc1	604404636	GKSKFYXRYYQYJO-UMSFTDKQSA-N	625.634	3.272	30	40	KGEB	biogenic
COc1ccc(-c2cc(-c3ccc(Cl)cc3)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(=S)c2C#N)cc1	6004591	NWKUBOXKROYTGF-LSDVVMKASA-N	514.987	3.058	30	40	KGEB	
C=CCn1cc(/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408939172	AZNWGSXVDWHUBU-FTLAMCAWSA-N	547.612	3.348	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1	408958821	WUXXXLYAPHBGFB-IVXWIHHPSA-N	609.592	3.384	30	40	KGEB	
COC(=O)[C@@H]1[C@]2(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]3(C=O)C2=C[C@]2(C)O[C@](C)(C(=O)OC)C(=O)[C@@]12C	514288001	JEHYCVQFODYUES-AIMGOHBSSA-N	532.630	3.365	30	40	KGEB	biogenic,in-vitro
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3O)[C@]23C(=O)N2C(=C3C(N)=O)[C@]3(C=C(C)C(=O)C=C3C)CC2(C)C)cc1	604403951	FOLXTYCHBRLBCX-KKLWWLSJSA-N	609.635	3.407	30	40	KGEB	biogenic
O=C(NCCCCCCO)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)NCCCCCCO)C(F)(F)F	102055355	RRYQNJWGNWIOEA-MRXNPFEDSA-N	554.422	3.432	30	40	KGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1	102872758	ZABWNFSUDUFIAK-NXLSWJSLSA-N	502.571	3.341	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc([C@]4(C)NC(=O)NC4=O)c3)C[C@H]1C)C2=O	524731053	INYWFJNRFINXQM-PERGISLBSA-N	525.945	3.331	30	40	KGEB	biogenic
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(N)=O	1531342938	RIFFABVNRKNPHY-BHGWPJFGSA-N	502.325	3.156	30	40	KGEB	
COc1cc([C@H](CC(=O)N2CCN(S(C)(=O)=O)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547138680	PLBGRMXHKRCBEI-YSZKKOMBSA-N	679.144	3.084	30	40	KGEB	biogenic
N#Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)s3)c(N)n2)cc1	45925179	KOCBJUROSFMHQK-UHFFFAOYSA-N	510.420	3.318	30	40	KGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102574907	QTONXYCSGHJLDM-NXLSWJSLSA-N	526.561	3.153	30	40	KGEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223221105	XCUKCVJDDCMDFU-PMERELPUSA-N	607.729	3.037	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408821679	ABEPSSMBRQJHIM-OWXSRONMSA-N	517.607	3.488	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC#N)c(I)c4)c(=O)n32)cc1OCC	408937984	RIBYPPJSFFKVNE-XKKBFUJGSA-N	645.475	3.322	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)OC(C)C	409405559	OKPQXEWOKYQMGA-MFRYECHYSA-N	505.365	3.319	30	40	KGEB	
C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2CC3=C(COC(C)=O)C(=O)O[C@]34[C@H]3C5=C(C[C@@H]4[C@]2(C)[C@H]2C[C@H]21)[C@@H]1C[C@@H]1[C@@]5(C)[C@H](O)C(=O)/C3=C(/C)C(=O)OC	1077995449	WZKZSZYDBUUHLB-AMNXMRNNSA-N	676.759	3.080	30	40	KGEB	biogenic
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)ccc4OC)c(=O)n32)cc1	2189717	SRHJCLOFITYHMR-ZDQFFALBSA-N	520.607	3.380	30	40	KGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cc(OC)c(OC)c(OC)c1	9177866	LLZYWRZYUPYJNV-ZZIWUOEGSA-N	522.602	3.432	30	40	KGEB	
CC(C)N(C(=O)C12C3[C@H]4C5(C#N)C([C@@]1(I)[C@H]35)[C@]42I)C(C)C	18212669	ZQAYMOXEXYPXDC-VBTAXUCQSA-N	508.141	3.009	30	40	KGEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	32634460	GPLKCVRXWFRPGQ-PNZMNKQSSA-N	529.684	3.420	30	40	KGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311175	SMIVVWGMINIHST-BWVBPVRTSA-N	549.465	3.103	30	40	KGEB	
CCCCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21	102570430	HEPBTCRKOPDCSA-LYJWTBIJSA-N	506.555	3.217	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)ccc1O	408996048	NTRNYRNQABSNIV-AQIZGWBQSA-N	520.607	3.250	30	40	KGEB	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(I)c1OCC(N)=O	409226684	RAFXDTLXNYSGFK-UHFFFAOYSA-N	536.366	3.207	30	40	KGEB	
C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)[C@H](OC(=O)C[N+](C)(C)C)C[C@]12O	504213809	MBTJGMMOEIFQDX-DWKIMAKCSA-N	590.802	3.089	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	1531282295	MKHXCXPPROBADR-VULFUBBASA-N	558.389	3.140	30	40	KGEB	
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1S/C(=N\c2ccccc2C)N(CCN2CCOCC2)C1=O	12661133	FLERNQRCOAGNTQ-MCMRFMRISA-N	527.603	3.204	30	40	KGEB	
COC(=O)[C@@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409408483	XYKMWGNKLPQSOP-HTJBVVOSSA-N	526.181	3.293	30	40	KGEB	
Cc1c(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)c(=O)n(-c2ccccc2)n1C	13660760	PYEVHISQASZXSS-QGZVFWFLSA-N	514.405	3.495	30	40	KGEB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	97981574	VENFAEXOLOCRFC-UHFFFAOYSA-N	538.651	3.408	30	40	KGEB	
Cc1ccc(C)c(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)/C(=N\c3cccc4c(=O)[nH][nH]c(=O)c34)C2=O)c1	102945777	YCNXHSFIIYQBPS-FBNZYERFSA-N	537.557	3.442	30	40	KGEB	
CCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C	118921351	UBOIMZIXNXGQOH-UXSXDTRWSA-N	508.558	3.328	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5956114	IEAUJZRVZPBRTJ-VUDMOXGKSA-N	586.619	3.484	30	40	KGEB	
C=C(C)C(=O)Oc1cccc(N2C(=O)[C@H]3C4C=CC([C@@H]3C2=O)[C@H]2C(=O)N(c3cccc(OC(=O)C(=C)C)c3)C(=O)[C@H]42)c1	100701279	FWTLOPMCGKBIKL-DMLNUTCASA-N	566.566	3.377	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408923617	GVIFNDODBIRJAM-FCKOQQNDSA-N	644.487	3.432	30	40	KGEB	
COC(=O)[C@H](Cc1c[nH]cn1)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	70692347	PJPCYEHVXAIXOO-PKZHNXSISA-N	512.651	3.306	30	40	KGEB	biogenic
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	98046832	XPXXDBIMRXBYOP-WJOKGBTCSA-N	561.635	3.059	30	40	KGEB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(I)c2)C1=O	408548575	IXFPEKIIDVXCAO-CAOOACKPSA-N	643.175	3.412	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC(C)C)cc1	408937880	ACSKLTZPUJEPIY-MDPDLIBWSA-N	540.617	3.242	30	40	KGEB	
CCOc1ccc(Br)cc1/C=N/N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408951987	NSDWDJILOYTTEM-IRWRDOPVSA-N	591.459	3.368	30	40	KGEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102932737	LNWZFXSGNZFTQI-ZZIWUOEGSA-N	501.543	3.368	30	40	KGEB	
CN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N/Nc2ccccc2S(=O)(=O)O)C(S(=O)(=O)O)=C3)n1	161143073	HEXHWLMCYSTBMR-STKMKYKTSA-N	722.139	3.423	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	9044003	NMQYTFHJGXFLRB-QHCPKHFHSA-N	508.575	3.199	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1	70692285	YTMOSQMDKHNRID-RUORKZDRSA-N	599.721	3.328	30	40	KGEB	biogenic
Cc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)c3ccccc3C2=O)cc1	100793133	TZYFCGDPFXKYNS-UHFFFAOYSA-N	545.617	3.111	30	40	KGEB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	110531161	XBEWXAUNLAZLJF-BFIDETRKSA-N	509.628	3.386	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OC)c(I)c1	408943385	FOSVKZHOQZMCLO-JABXYRPJSA-N	750.328	3.425	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1	408950250	MERRWDWNVJAESI-UVTRAYBSSA-N	648.669	3.493	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409399075	HMWYAIRZQAPSQA-YBEGLDIGSA-N	550.305	3.174	30	40	KGEB	
C[C@@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O	1525646448	BPJPBLZKOVIJQD-DFKGVNHLSA-N	532.674	3.102	30	40	KGEB	
COc1ccccc1N1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1	8744266	FHEQZIRFELKTJL-UHFFFAOYSA-N	503.580	3.087	30	40	KGEB	
COc1cc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OCCC(C)C	13101854	TVPXMOLLIWTBSH-KOEQRZSOSA-N	520.677	3.462	30	40	KGEB	
CC(=O)CCC(=O)O[C@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](Sc2ccccc2)[C@@H]1NOC(C)=O	39280289	YYXWDGMDJRAKKB-IWVWUFADSA-N	515.584	3.335	30	40	KGEB	
CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]1OC(C)=O	70708409	ACPAJGMMTDTAEW-NLFLLFJBSA-N	615.720	3.245	30	40	KGEB	biogenic
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	101310461	GPMOCTOTMBIJCF-UUALVTFQSA-N	550.608	3.175	30	40	KGEB	
COc1ccc(CN2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	226815819	DCKSTXDLNDVNSS-GOQIDCJHSA-N	559.710	3.428	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	409018812	VNASBSOSKDVGNT-WOJGMQOQSA-N	545.333	3.152	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2	409404045	BOHZJUYNDFEQAW-BSWISCRUSA-N	505.483	3.442	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)cc1	2059978	HGKLFARFUYLSEZ-QKSFETHESA-N	518.591	3.288	30	40	KGEB	
COc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2-c2ccccc2)cc1	5956472	GBUGBWQTPTUOGS-SWTILTOZSA-N	522.583	3.461	30	40	KGEB	
C=CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nnc1-c1cccc(C)c1	16044884	SDZKYQHAABTFKX-UHFFFAOYSA-N	511.673	3.373	30	40	KGEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147667	LOIHFWMKDLUYBE-PMERELPUSA-N	533.625	3.297	30	40	KGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	101313839	MWWWFGGITUBCPR-NKHPTUSLSA-N	504.583	3.329	30	40	KGEB	
O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	102980640	PXEIXVPMKOFNIW-LSHDLFTRSA-N	529.443	3.177	30	40	KGEB	
CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	263599450	IXQKXEUSCPEQRD-IJTNLBOOSA-N	558.712	3.499	30	40	KGEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)C(C)=CC(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	263607429	RYCBEGMWBUYSAD-JINJWHBDSA-N	822.905	3.136	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409387265	ICFZMBFVFCLCRS-NXLSWJSLSA-N	624.513	3.481	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1	409408620	KFDFDNYTRDDSGP-WDIJOQRFSA-N	520.538	3.471	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	16682396	QOOUHZZTYHVLBR-WLGHQHAYSA-N	520.607	3.250	30	40	KGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)c1	59418437	ZZYPQBQIBCUQCZ-GJFKPFFXSA-N	520.607	3.380	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC(C)C	111495757	DDHDGIGFLJHKGF-OWXSRONMSA-N	517.607	3.488	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408985857	NROJISJMUPJTNV-QARYAGPDSA-N	593.658	3.125	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Br)c1	409281816	OMBJGUIXTPVJBG-UHFFFAOYSA-N	508.170	3.230	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	9045887	ARVGDOUIXHFKSB-MRJHHRETSA-N	504.967	3.358	30	40	KGEB	
COc1cc(/C=N/c2sc3c(c2C(N)=O)CCCC3)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	100383689	NRVNDSCGUPCSLE-OCSSWDANSA-N	579.683	3.136	30	40	KGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102532060	YZPIUBCNOCRXIL-IUKMQXEJSA-N	510.587	3.245	30	40	KGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)OC	408902588	KQSYEVCKEHJNHK-WOJGMQOQSA-N	529.343	3.404	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OC(C)C)c(OC)c1	408959448	ZRHQJRSBISRJAN-NGOXHROLSA-N	556.616	3.003	30	40	KGEB	
C=CCn1c(=O)/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C(/C#N)c1nnc2n1CCCCC2	3179623	NBFBAXRJEZCLCG-IWZPIPTHSA-N	514.567	3.133	30	40	KGEB	
CC(=O)/N=C1\NC(=O)/C(=C\c2cc(Br)cc(I)c2OC(C)=O)S1	8384019	GRCKZTIDDZHSIN-NYYWCZLTSA-N	509.119	3.085	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c(O)c1	20309546	OICGPQPGFHQXSS-OAQYLSRUSA-N	517.376	3.074	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101311679	IDZKJWUGUXIZPV-KJSDEICGSA-N	536.445	3.104	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC(=O)O)c(I)c1	408944423	GMIAQZSEQKZYEJ-OVWWEBQFSA-N	747.337	3.038	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(OC)c1O	408945219	NFKAQRPODNUHSP-KXERKJKRSA-N	550.633	3.258	30	40	KGEB	
CCOC(=O)COc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408954168	PHICDDPEJVRPOK-AHAKOZCPSA-N	693.548	3.310	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	408996557	PZVUJWQZFVINDP-OWXSRONMSA-N	533.650	3.307	30	40	KGEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223437667	WXSVLFUEBHNJFC-LJAQVGFWSA-N	581.666	3.298	30	40	KGEB	
C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCC	408943375	FMSAQTANZGDGMS-KYPUMYEZSA-N	582.654	3.343	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1	408945453	HOJMQQWRWZBHMC-BTPASDPISA-N	578.578	3.165	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)cc(Br)c1O	408952874	OFBQKJILRRJJAT-GVEGARIQSA-N	642.301	3.438	30	40	KGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC#N	409362346	UFVNVSDHXPGJIK-UHFFFAOYSA-N	508.126	3.420	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCn3c(CO)nc4ccccc43)C[C@H]1C)C2=O	604405307	YRWAXPRSGYVINU-PTFIGZPYSA-N	511.962	3.296	30	40	KGEB	biogenic
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	8892918	PPNKDDNXQJVMLU-VWLOTQADSA-N	510.587	3.403	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C	9271348	KLXVSZQGCBBFPV-JOCHJYFZSA-N	513.591	3.355	30	40	KGEB	
COC1=C2CC(=CC1=O)NC(=O)C(=O)C/C=C\CC[C@H](OC)[C@@H](OC(N)=O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C[C@H](C)C2	100504480	VJUPWHCXVOBLIL-AKAZXHJSSA-N	576.687	3.023	30	40	KGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32508193	CQIXIQUORLIMEG-GFGLJSBJSA-N	512.394	3.135	30	40	KGEB	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O	70680420	FPIVCKLVSVCJHW-NWNJXKQYSA-N	590.710	3.004	30	40	KGEB	biogenic
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(Br)c1O	102652933	HKOAKEDPBQOQNB-NMSSPVSYSA-N	573.440	3.241	30	40	KGEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1OC(C)=O	118922246	FPIVCKLVSVCJHW-DXQQJDAUSA-N	590.710	3.004	30	40	KGEB	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@H]3[C@](C)(O)[C@H](OC(C)=O)C[C@H]21	255970117	DSNIKOZTDZBWKD-PQRODYSGSA-N	552.664	3.408	30	40	KGEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409275645	KYACNIBZWOQXOG-UHFFFAOYSA-N	558.389	3.310	30	40	KGEB	
C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@@H](OC(C)=O)[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	68602184	YOYFIXDRWBRSOW-SJJDAVSASA-N	576.639	3.007	30	40	KGEB	
CN1[C@H]2CC(OC(=O)[C@@H]3CC[C@@](C(=O)OC4C[C@H]5[C@@H]6O[C@@H]6[C@@H](C4)N5C)(c4ccccc4)c4ccccc43)C[C@@H]1[C@H]1O[C@@H]21	79216641	DZKBRKKSFHBYIN-BHHLKMBKSA-N	570.686	3.161	30	40	KGEB	
Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C/C(Br)=C\c2ccccc2)nc2c1c(O)nc(=O)n2C	229136278	YJPLOAQATHWVFQ-QBFXMLQUSA-N	553.417	3.418	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408821680	ABEPSSMBRQJHIM-ZMIGGIFCSA-N	517.607	3.488	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCC#N	408945469	HOOAJNVBMIZPLV-MOLFJZQESA-N	592.436	3.416	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCC#N)c(I)c1	408950175	MDESHZJHQXABHE-OOGLCOOISA-N	775.338	3.319	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC#N)c(OCC)c1	408952425	OBHAIPBPAZRESZ-QAPZNRJBSA-N	646.495	3.271	30	40	KGEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409275385	JAIQEMRWDVXRHR-UHFFFAOYSA-N	588.415	3.148	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(C)(C)[C@H](O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	12873562	NBPJXQDAKDHJEV-BFDUMITKSA-N	514.663	3.274	30	40	KGEB	
COc1c2c(cc3c1[C@H](C#CCOc1ccc(Br)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O)N(C)CC3)OCO2	53319154	RMIGQPBRWAGJBD-FQEVSTJZSA-N	596.434	3.232	30	40	KGEB	biogenic
CCCCCCCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21	100870445	NEBLEGKIRLEJOO-IZHYLOQSSA-N	546.649	3.354	30	40	KGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	101162746	OZRRINYDUOMJPV-JOCHJYFZSA-N	559.413	3.242	30	40	KGEB	
CCOCCN(CCOCC)C(=O)c1csc(Nc2cc(C)nc([C@@H]3CCCN(CC#N)C3)n2)n1	585292771	AJVUHWLQUUFDAQ-LJQANCHMSA-N	501.657	3.203	30	40	KGEB	
CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F	100226969	GFOFTRNGLPVGOZ-RDRPBHBLSA-N	537.596	3.108	30	40	KGEB	
Cc1ccc(S(=O)(=O)OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1	150598438	QVWWMBYGGHBEEJ-KMKAFXEASA-N	798.932	3.301	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C(C)C)cc1	408943035	FABQZNBBOIQQTJ-ZIAGWNQCSA-N	510.591	3.331	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC(=O)OC)c(Br)c1	408957401	SWMAVGQFZWQTHE-RCMVPCBXSA-N	669.913	3.175	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc([N+](=O)[O-])cc1)C2=O	524731590	CYLPPHATSIQLNG-IPAQCRBRSA-N	608.991	3.097	30	40	KGEB	biogenic
C=C1[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O	67902614	KLSSFMQBLMDBRQ-QIXCFAGNSA-N	692.755	3.310	30	40	KGEB	biogenic,in-vitro
COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)cc1	70706431	UNLZDYGLXLATKJ-GHHJWBSFSA-N	595.733	3.480	30	40	KGEB	biogenic
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c(C)cc(C)cc21	100910630	FBDGJVHVHASNQL-FVDSYPCUSA-N	539.639	3.052	30	40	KGEB	
CCOc1ccc(Br)cc1/C=N/N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408951995	NSDWDJILOYTTEM-RLWCNIOGSA-N	591.459	3.368	30	40	KGEB	
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)NCCCCCC(=O)ON1C(=O)CCC1=O	79221658	LDRRYZVTAASSIG-QVXDIYMOSA-N	656.773	3.426	30	40	KGEB	biogenic
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	9019396	LIFHHYJKLXNWNP-RUZDIDTESA-N	510.587	3.409	30	40	KGEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3ccccc3nc21	9304508	GXTRYCMYRFBBCK-SGWCAAJKSA-N	506.360	3.451	30	40	KGEB	
CC1(C)C[C@@H]([C@@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1	118919090	MEUGPRHUNMHHIM-UQXQJITHSA-N	643.774	3.053	30	40	KGEB	
CC(C)[C@H](NC(=O)CCC(=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)C(=O)N[C@H](Cc1ccccc1)C(=O)O	217347307	JRBSQVCJFAEFQM-WYLUPLEVSA-N	708.849	3.066	30	40	KGEB	
C#CCOc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409354312	BVYWGIPQRKCPGA-UHFFFAOYSA-N	571.112	3.206	30	40	KGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc([N+](=O)[O-])cc4)n(CCCOC(C)C)c3nc12	9159255	XEXRNXUNVISNEC-BYNJWEBRSA-N	500.515	3.294	30	40	KGEB	
C=CCN(CC=C)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1	103135908	CXHFNBKIJXMROV-UHFFFAOYSA-N	571.700	3.446	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(O)c(OCC)c1	408949507	LPEQIXPACHLOPL-PCGMTTANSA-N	607.458	3.074	30	40	KGEB	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	408956667	XWCGANGBRLPNCB-OVCLIPMQSA-N	513.300	3.255	30	40	KGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1	8996331	IHHFNGPHPFUHDJ-CZNAVJSXSA-N	520.582	3.167	30	40	KGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCCCN2CCCC2=O)c1	17527621	DBLUNUMFINAQQA-UHFFFAOYSA-N	534.034	3.007	30	40	KGEB	
CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@H]1OC(C)=O	67913933	YTRXIFNFFGXRFV-JBAQQFLCSA-N	648.787	3.262	30	40	KGEB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)/N=C2/CCN(S(=O)(=O)c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1	104228088	KQSAPANFQDYBEJ-VHXPQNKSSA-N	533.653	3.091	30	40	KGEB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=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	150402833	CVIXFRCVGLXZPR-MQSZIKEQSA-N	662.780	3.495	30	40	KGEB	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)CCC(=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)C(C)C	150409326	BXYCHALWKHBQHG-CEGSGZRJSA-N	752.902	3.250	30	40	KGEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223437610	WXSVLFUEBHNJFC-GDLZYMKVSA-N	581.666	3.298	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1	408950253	MERRWDWNVJAESI-VLHNTZRTSA-N	648.669	3.493	30	40	KGEB	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)ON2C(=O)CCC2=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70697249	DOSGIOCXLNHNRB-BXPFSADZSA-N	585.650	3.320	30	40	KGEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	97966457	QDUIICIYGACXBF-SUAMDDGLSA-N	578.643	3.306	30	40	KGEB	
COc1ccccc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101307191	UZMKJTOCBFFISU-BHKNFMGESA-N	545.683	3.433	30	40	KGEB	
N/N=C(\C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	102915746	HQVIEEROQCAVIJ-OYJNRBEISA-N	509.222	3.024	30	40	KGEB	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	150400161	CVOMQWXVHVCKHH-GMQQYTKMSA-N	653.758	3.415	30	40	KGEB	
CCOc1cc(/C=N/N=c2[nH]c3nonc3[nH]c2=Nc2ccc(I)cc2)cc(I)c1O	408731548	LOZQZCKYXVQSCI-LSFURLLWSA-N	643.183	3.360	30	40	KGEB	
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c1	408938176	HHOSOSJCGSLOON-JIOFHBDDSA-N	520.607	3.380	30	40	KGEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(OCC#N)cc3Br)c2=O)=N1	409033510	LXQQNOCTAFRKNO-QCHPHUCNSA-N	568.449	3.472	30	40	KGEB	
CO[C@H]1[C@H](O)[C@@H](O[C@@H]2CC[C@]3(C)[C@@H](CC[C@]45O[C@]46CC[C@@H](C4=CC(=O)OC4)[C@]6(C)CC[C@@H]35)C2)O[C@@H](C)[C@H]1O	1077996867	ZIZPCWNXFYPMNP-GGNVPRPKSA-N	532.674	3.271	30	40	KGEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C([C@H](CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3O)c3ccc(SC)cc3)=C(O)C[C@@H]1C)C2=O	1547206007	ZQJIRJBNFKGQCC-UVDNVYATSA-N	666.170	3.262	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1	9436079	GOIXTTBREZRLLD-IUKMQXEJSA-N	508.571	3.110	30	40	KGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	32507588	RFLRKUFMWVQKJB-SBFKBJCNSA-N	500.520	3.438	30	40	KGEB	
O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2c(F)c(F)c(F)c(F)c2F)c1)N1CCOCC1	97980873	OSHSQNNBQRUTBE-ZNLRHDTNSA-N	528.912	3.377	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OC)ccc2ccccc12	408942036	DHIIPGJQRIWDCD-LUVJPBDYSA-N	548.596	3.369	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccc(O)c4)c(=O)n32)cc1OCC	17145848	QINQCDUEMVKKCG-XXMKCSCWSA-N	520.607	3.467	30	40	KGEB	
O=C(C[C@@H]1S/C(=N/N=C2CCCC2)NC1=O)Nc1cccc(NC(=O)C[C@H]2S/C(=N/N=C3CCCC3)NC2=O)c1	100951605	RYSHBIOTJBXAMU-BGYRXZFFSA-N	582.712	3.379	30	40	KGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)ccc1O	102563760	UGVCHCGSYLRLKB-NXLSWJSLSA-N	544.626	3.034	30	40	KGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102641877	UZIZUGNTJDITFC-HUPAGYGUSA-N	505.615	3.220	30	40	KGEB	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)CN(C)C)cc1)=C2	524730730	UZTDETXUCPDHTK-UHFFFAOYSA-N	516.392	3.398	30	40	KGEB	biogenic
COC(=O)C[C@@H](c1cccc(Oc2ncccn2)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604405102	WJZKLTXVIBOAPZ-RAGBYUADSA-N	503.511	3.418	30	40	KGEB	biogenic
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(I)c2)c1	101317837	JZCFQLAXNICTGH-QNWGQDPCSA-N	526.421	3.444	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	107741268	CCFWLRUZGNWARW-HXUWFJFHSA-N	552.682	3.479	30	40	KGEB	
Cc1cc(-c2ccc(N/N=C3/C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(C)c2)ccc1N/N=C1/C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O	150338638	LIRUWPZKVZZTHC-XCKRHRGHSA-N	872.894	3.477	30	40	KGEB	in-vitro
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc5c(cc4[N+](=O)[O-])OCO5)c(=O)n32)cc1	408855049	CAOCVYVXMLLGFW-DKOMQPSQSA-N	549.561	3.000	30	40	KGEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O	409298692	XEURFGYOQCHOKX-UHFFFAOYSA-N	585.196	3.217	30	40	KGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1	409408381	QFUSGHIRVYSYST-BSWISCRUSA-N	504.499	3.070	30	40	KGEB	
N#C/C(C(=O)N1CCN(c2ccccc2F)CC1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	3312770	DSJMYPNCOZHJOP-OOVLAANKSA-N	576.600	3.491	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1	20391255	FMBPLPOIEQWPEC-VWLOTQADSA-N	508.571	3.266	30	40	KGEB	
C=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C	67903127	LIFWJOZSNQRGRS-VHWJZOJZSA-N	560.640	3.138	30	40	KGEB	biogenic,in-vitro
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	70698723	BULBTDPFRMAGQW-SKEBRDROSA-N	524.662	3.472	30	40	KGEB	biogenic
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC#N)c(Br)c3)c2=O)=N1	409029891	BWLKOUAHWGHTPQ-FBHQFGEZSA-N	538.423	3.463	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409032705	MRVQGSZKTACNOV-FQWPPLDYSA-N	614.461	3.424	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409099845	LYFILEZXAXFCFW-INZJWMLVSA-N	515.635	3.124	30	40	KGEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1O[C@H](C)C(=O)OCC	409400561	UATMEWWYNZWOSR-VUFYJBQKSA-N	512.515	3.227	30	40	KGEB	
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCc2ccccc21	20416476	MAWAJQQBLFAPJE-UHFFFAOYSA-N	501.609	3.251	30	40	KGEB	
COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	1451670	CHWQULIUUZWDTH-SANMLTNESA-N	546.624	3.499	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	35104963	VWCZIAIGEMJRBO-HXUWFJFHSA-N	511.604	3.066	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	409320249	AATFEICTNJLCFQ-UHFFFAOYSA-N	558.389	3.140	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	409336269	NCUPRDLIDBEEHF-ITIZVALFSA-N	548.617	3.360	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8897095	JOXHDQZDWYVSRZ-VWLOTQADSA-N	508.571	3.157	30	40	KGEB	
C=C[C@]1(O)[C@H]2[C@H](CCS(=O)(=O)c3ccccc3)[C@H]3C(=O)[C@H]4[C@H]5[C@H]6C[C@@]4(S(=O)(=O)c4ccccc4)[C@H]1[C@H]6[C@H]2[C@H]53	101139210	VGCOPRSXVJIYJN-DHAXMWOESA-N	550.698	3.183	30	40	KGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102873998	OYCKCYFZUTVGDX-NPJIAGGLSA-N	510.587	3.165	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3-c3nnn(CC(=O)O)n3)C[C@H]1C)C2=O	604404961	KJZZURJYFOSLCO-YDBLSZJJSA-N	539.932	3.014	30	40	KGEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	20609368	YBMWRHSFQAMSQZ-HIIUDZQISA-N	508.365	3.339	30	40	KGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317872	QLOZPSRMUSZABB-ZRFXMRQPSA-N	542.420	3.144	30	40	KGEB	
CCN1C(=O)/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c2ccccc21	102982310	ZDCXCMSDSSXYHI-DAFNUICNSA-N	509.500	3.277	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]cn5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918475	OUUKRAIZMNAQPJ-LVPVQDLHSA-N	522.646	3.221	30	40	KGEB	
CC(C)(C)O/C(O)=N/[C@@H]1CCCCC/C=C/[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	331353663	ZVTDLPBHTSMEJZ-NRMAVVEDSA-N	731.844	3.349	30	40	KGEB	
C#CCn1c(C)c(/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408949750	LUHPWQWVJMIHNU-PXEYIQBTSA-N	559.623	3.103	30	40	KGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	10000844	KNEHKHWZIDJXNT-UHFFFAOYSA-N	512.548	3.050	30	40	KGEB	
COC(=O)[C@@H](NC(=O)CCC(=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)c1ccccc1	70697516	DISFQMPWWPLXIG-JGYOKLGESA-N	609.716	3.143	30	40	KGEB	biogenic
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101313284	FIGLQLOIGIZRAZ-RBDRSWFJSA-N	532.482	3.192	30	40	KGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102169949	ADJQITDRPNDKEF-NXLSWJSLSA-N	509.559	3.384	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NC[C@@H](C)O)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547138200	AULJITJIBWQGLP-CQVNMVIKSA-N	588.009	3.492	30	40	KGEB	biogenic
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102584228	ARQPOKDCBOVCSR-QFIPXVFZSA-N	531.587	3.240	30	40	KGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCCN1CCOCC1	102927798	WBSXSVJDUNGPQL-CZNAVJSXSA-N	516.598	3.333	30	40	KGEB	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C	306122906	FZYOVNIOYYPUPY-DSMZJNOCSA-N	822.953	3.426	30	40	KGEB	in-vitro
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC	408806232	BHGAYPDFOYYJIS-CXUHLZMHSA-N	561.288	3.277	30	40	KGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br	409131361	XRVCKLKQPZHZOH-XNTDXEJSSA-N	544.221	3.119	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1C	9123679	BMARPNVISYXMSN-QHCPKHFHSA-N	513.591	3.355	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	12615749	RHEZZPHGUBDNII-RUZDIDTESA-N	510.587	3.321	30	40	KGEB	
CCN(CCNS(C)(=O)=O)c1ccc(/N=C/C(C(C)=O)=C2\C(=O)N(c3ccccc3)N=C2C)c(C)c1	16678680	VFQCKBVBPZBSMA-SRJSQUKGSA-N	509.632	3.381	30	40	KGEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101318050	PNRFLVPPAIXYDU-AIMRAGJNSA-N	559.666	3.153	30	40	KGEB	
O=S(=O)(CC[C@H]1[C@@H]2C3C4[C@@H]1[C@H]1O[C@@H]1[C@@H]4[C@H](CCS(=O)(=O)c1ccccc1)[C@@H]3[C@H]1O[C@@H]12)c1ccccc1	104290890	RDAHWXUZEXQKRR-DTFQMFTDSA-N	526.676	3.233	30	40	KGEB	
COc1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=NNc3ccc(C)cc3)o2)c([N+](=O)[O-])c1	408721826	ZUPOLWKYFYFSJI-MSXFZWOLSA-N	501.463	3.227	30	40	KGEB	
O=[N+]([O-])c1ccc(N/N=C\c2cc(I)cc(I)c2O)nc1	408750099	KKUIMUCSPCLZFP-BNCCVWRVSA-N	510.029	3.351	30	40	KGEB	
C=CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408959436	ZQRYCJJHZNEAAV-UHSBKBDLSA-N	589.045	3.434	30	40	KGEB	
CCOc1cc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc(Br)c1OCC	100937385	TZAZDQFIFVSCBY-FWCAIBMBSA-N	549.465	3.103	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1ccccn1	100976373	PRTDERYZSNGFRG-UHFFFAOYSA-N	536.643	3.465	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	105497072	VUOMHMQFJYXVIW-LMSRTUJASA-N	550.633	3.389	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	107824523	CHYQSLHPCGGHEM-LJQANCHMSA-N	501.996	3.320	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	226818924	NUBOTEHOWWKKJQ-DBFHIMTOSA-N	545.683	3.433	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)NC1=S	408902097	FYQGGTQKAYDRBL-CXUHLZMHSA-N	578.384	3.390	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2C)o1	408946935	IYKVJFTVFNMVND-ICUWDOODSA-N	592.605	3.474	30	40	KGEB	
CCOc1ccc(Br)cc1/C=N/N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408951990	NSDWDJILOYTTEM-IYYUSKDXSA-N	591.459	3.368	30	40	KGEB	
COC(=O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409359991	OOOWBVNNEDWGAH-UHFFFAOYSA-N	511.126	3.061	30	40	KGEB	
CCOC(=O)[C@@H]1CCCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4[C@@H]2CCC[C@H](C)[C@H]2C)C1	245237067	DTDWXPNNZDAXHI-WFXMFSGNSA-N	505.623	3.159	30	40	KGEB	
C=CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409147435	WQMDZQHVQLQLEE-INIZCTEOSA-N	511.312	3.329	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCNC(=O)NC3CCCCC3)C[C@H]1C)C2=O	604404082	BWQBVERLSFLSCN-PWECECGKSA-N	505.999	3.385	30	40	KGEB	biogenic
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)cc1OC	16740636	UVHYNGLAFMEHFO-YPEPJUIGSA-N	511.419	3.382	30	40	KGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	20609367	YBMWRHSFQAMSQZ-FEMPBKKVSA-N	508.365	3.339	30	40	KGEB	
COc1c(O)ccc(/C=N/Nc2nc(=Nc3ccc(C)cc3Br)nc(N3CCOCC3)[nH]2)c1[N+](=O)[O-]	408720873	GRJHIIPHOVZAOO-WYMPLXKRSA-N	559.381	3.013	30	40	KGEB	
CC(C)OC(=O)COc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409403258	HIMPOZNSZPQDEH-DSIZOQBWSA-N	634.208	3.367	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	9008618	HFMSUHXLJGFMPV-CJJGVWJISA-N	522.598	3.413	30	40	KGEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c1	12905112	DCTUCFQMHCCCHS-UHFFFAOYSA-N	506.650	3.220	30	40	KGEB	
O=S1(=O)CC[C@H](NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C1	26965070	JKTNQNIHCRETMT-KCDOPAPYSA-N	518.462	3.287	30	40	KGEB	
COc1cc2c(cc1OC)[C@]13CC[C@@H](OC)C[C@@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)N3CC2	37246233	PCLCSPLUZXKIGE-JZQMGXOISA-N	501.601	3.195	30	40	KGEB	
O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3cccc(I)c3)nc(N3CCOCC3)n2)c1	100028453	NHWFXWONDRLDEA-LPYMAVHISA-N	546.329	3.411	30	40	KGEB	
C=CCOc1ccc(Cl)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408939169	AZIALOOOHQETED-MCRYNVSCSA-N	559.019	3.425	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC	408971723	KIYAOTPMZWMOCQ-OGRZUZBBSA-N	718.566	3.457	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccn4)c(=O)n32)cc1OCC	16689015	XKMPZCWXQZSHEM-FVIVVMBBSA-N	505.596	3.157	30	40	KGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1	102865515	CFDLIEKPXWLUNX-IUKMQXEJSA-N	504.562	3.464	30	40	KGEB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=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	150402856	BXZQVTPQVZHJNP-JEYWSBOKSA-N	660.764	3.271	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	408596095	OMILTXWCJRHYTI-MRXNPFEDSA-N	509.588	3.481	30	40	KGEB	
CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408958027	UVPXMSBFTKYYAB-MLPXVHMNSA-N	556.616	3.005	30	40	KGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)s1	8827046	PNDQAQDXQBYKQL-GOSISDBHSA-N	506.422	3.433	30	40	KGEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	32502679	WRMJJZIVZMIRBT-ZLRXHDJFSA-N	513.685	3.394	30	40	KGEB	
C=C1C(=O)[C@@]23[C@@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	100359679	ARIWWMJEQPXFKH-QTHGTSFSSA-N	518.603	3.321	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	100849140	CIOLMTLOCUJIMU-TUGGKKJXSA-N	554.548	3.045	30	40	KGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)s1	101101243	GGPBBPZRPPVKMI-SELCWUDQSA-N	506.422	3.276	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918793	UBTSXEPZDNSQIV-FRTJABLESA-N	613.752	3.261	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H](CC(=O)O)c1ccccc1	118920425	VHXRBFDBXXELMF-YDLPHHPZSA-N	621.727	3.263	30	40	KGEB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(OC)c(OC)c5)C(=O)[C@H]34)[C@@H]21	245253847	HMBPECWNNWUOKS-BOUDUKATSA-N	513.641	3.497	30	40	KGEB	
O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)cc1)N1CCOCC1	409243489	WUBKNRZVDHPRGW-CUZSULMXSA-N	550.681	3.251	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(-n3cccn3)cc1)C2=O	604405412	SGSXZRLYTOGSQA-FWODQKMASA-N	630.057	3.375	30	40	KGEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(F)c(F)c1)C2=O	604406365	RKBMVUYVXYEISC-ZIQYAYLKSA-N	599.974	3.467	30	40	KGEB	biogenic
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2cc(Br)c(O)c(Br)c2)c2ccccc21	102055884	GZIYTCPZOCZBQY-GFCCVEGCSA-N	517.133	3.459	30	40	KGEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118921770	WSADXMODJOJOJD-CCXSBAOESA-N	634.774	3.453	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC	408935076	GJSRPQKLMJINEH-MHWRWJLKSA-N	561.288	3.277	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C(=O)O)cc2)c1C	408946273	ILOGROXLMUYFCF-HYUKBEJDSA-N	605.648	3.313	30	40	KGEB	
C=CCOc1c(I)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409147438	WQMDZQHVQLQLEE-MRXNPFEDSA-N	511.312	3.329	30	40	KGEB	
FC(F)(F)c1ccccc1-c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1	409205693	SHEGLADYMWQNPD-JFLMPSFJSA-N	503.485	3.270	30	40	KGEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409351026	VMBIVIOYBRJMJH-UHFFFAOYSA-N	511.051	3.488	30	40	KGEB	
C=C1[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)C(=O)C(C)(C)C=C[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O	958317922	KLSSFMQBLMDBRQ-PAKSJQHXSA-N	692.755	3.310	30	40	KGEB	
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	97981573	LIEPXQOFXMBACL-UHFFFAOYSA-N	542.639	3.310	30	40	KGEB	
CC(C)N(C(=O)C12C3[C@H]4C5(C#N)C([C@@]41I)[C@@]2(I)[C@H]35)C(C)C	102918589	ZQAYMOXEXYPXDC-RUKAFVBHSA-N	508.141	3.009	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	109268696	ZVBJYYOUSNHRQM-LJQANCHMSA-N	532.022	3.329	30	40	KGEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	20290691	GPHKXCJKGGLXLT-RUZDIDTESA-N	508.571	3.157	30	40	KGEB	
CO[C@H]1C[C@@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](OC(N)=O)/C(C)=C\[C@@H](C)[C@H]1OC)C2=O	101511873	PLTGBUPHJAKFMA-YJNPBHRGSA-N	558.672	3.334	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	245229189	PYNRNIQHJCGHTO-WHRKUDOLSA-N	575.709	3.441	30	40	KGEB	
COC(=O)[C@@H]1[C@H](O)[C@H](C)C(=O)[C@H](C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@](C)(O)[C@H](O)[C@@H](C)[C@H]1O	263605866	QFWPUJUVXCUSSX-LHORQEMGSA-N	767.825	3.313	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408835044	WRICDRWDBWNZGK-ZMIGGIFCSA-N	517.607	3.408	30	40	KGEB	
O=[N+]([O-])c1cccnc1N/N=C/c1cc(I)cc(I)c1O	409071163	FLJZDTMCRGSXDY-OMCISZLKSA-N	510.029	3.351	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1	8996394	NHVLFIRXDYFYDF-NXLSWJSLSA-N	508.571	3.023	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20310351	AFBMZBLXDMKOLY-HSZRJFAPSA-N	516.978	3.363	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(OC)c21	100909680	RJGVCHLBWXNJHS-PNHLSOANSA-N	509.613	3.457	30	40	KGEB	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H]1O	263591649	JDECNKBYILMOLE-SCFGTAHWSA-N	769.841	3.105	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	33357382	QDMRNONJSCYPEJ-DKIOLRDMSA-N	532.571	3.233	30	40	KGEB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	17145733	JTPVDMVNAOFKNC-XSZPGNIMSA-N	517.607	3.443	30	40	KGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccc(OC)c1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	67189433	NVTNLJZKLBFXCY-XZZVZQAVSA-N	509.653	3.390	30	40	KGEB	
COc1c(OC(C)=O)ccc(/C=N/Nc2nc(=Nc3ccc(C)cc3Br)nc(N3CCOCC3)[nH]2)c1[N+](=O)[O-]	408721208	MKLIJJNUTAVITQ-LGJNPRDNSA-N	601.418	3.233	30	40	KGEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O[C@H](C)C(=O)OC	409398056	BNOZVYAPLQHSGI-VUFYJBQKSA-N	512.515	3.227	30	40	KGEB	
C=CCN(CC=C)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1	13130925	FHCXVZGBYKVXLU-UHFFFAOYSA-N	531.704	3.374	30	40	KGEB	
CCCOc1c(I)cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1OC	32109583	SPSYYEHFWJFBJV-KSEXSDGBSA-N	515.327	3.300	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nnc1-c1cc(Br)ccc1O	408542204	HRISXXPEIXZLDR-UHFFFAOYSA-N	574.417	3.429	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037431	NOKONUDWUJCJIN-NAIWQIQESA-N	614.680	3.227	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041118	ZFGSZXNVSBVZOO-ZDZYTSRMSA-N	670.538	3.414	30	40	KGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)OC	409359712	NEIUIMULAZBUMB-UHFFFAOYSA-N	510.728	3.351	30	40	KGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1105748	RNBGPCUPYXXWHO-NZQKXSOJSA-N	514.575	3.368	30	40	KGEB	
CCCCC(=O)N1C2=C(C(=O)c3ccccc32)[C@@H](c2cccc([N+](=O)[O-])c2)c2c1n(C)c(=O)n(C)c2=O	2440760	KQAQASMOPOSMJP-HXUWFJFHSA-N	500.511	3.269	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	70697920	RBABBIFBGXJHEC-WTTFOBQBSA-N	532.634	3.076	30	40	KGEB	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCC/N=C\NC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]12	103654508	SELONUMJDJVVJG-FQQGMQMYSA-N	613.605	3.057	30	40	KGEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	109735712	MLJQBVDRDZCGFE-LJQANCHMSA-N	540.671	3.313	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OC)c2)C(=O)NC1=S	408903580	ZZTCXACZUSFSGR-ZWSXMNCCSA-N	500.358	3.290	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC(C)C)cc1	408937881	ACSKLTZPUJEPIY-NGOXHROLSA-N	540.617	3.242	30	40	KGEB	
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(C)cc1	36556734	MMSXINWXYSMOQB-YDEUFTMPSA-N	530.643	3.235	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1C	102882770	ARFUOKITEGFBQD-IAMBOQNYSA-N	515.994	3.216	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC	408927318	PNLFJRBSBACUKJ-DKOMQPSQSA-N	658.470	3.152	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(OCC#N)cc4Br)c(=O)n32)cc1OCC	408949154	SBEPBSTUEFUTMX-RMSJAVSJSA-N	628.501	3.489	30	40	KGEB	
CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)c2)S1	12630790	PZCOPODZFBODPL-HXUWFJFHSA-N	527.647	3.197	30	40	KGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2OCC(=O)O)cc(OC)c1OC	18198106	PLDXWSURYCYFNE-BSEYFRJRSA-N	506.515	3.183	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)c(OC)cc2OC)cc1	32505785	JHKRWQVWYRCAMY-RPPHORKFSA-N	511.021	3.210	30	40	KGEB	
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)N[C@H](C(=O)O)[C@H](O)c1ccccc1	70698445	NWOFFNFNWVQAQS-OWVMRFFZSA-N	609.716	3.445	30	40	KGEB	biogenic
C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	95100257	ARIWWMJEQPXFKH-XNIQXIMYSA-N	518.603	3.321	30	40	KGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1	102611692	JREKBDPFWAVIGZ-HOGKFDNTSA-N	500.617	3.303	30	40	KGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102881934	JKOVASMUJCCKDP-CJJGVWJISA-N	538.597	3.009	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1	9088001	XORVXNJBLJJTAX-JOCHJYFZSA-N	500.617	3.459	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(F)cc1	408808760	FYGTVSQOCPDXNO-YMSBRDKKSA-N	500.555	3.416	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(I)c1O	408958757	WQMFPQZITKOTPX-VWTKURAJSA-N	689.301	3.280	30	40	KGEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c2=O)=N1	409036797	BNNBQUMQRBFPOA-PZHBDVNGSA-N	615.449	3.314	30	40	KGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I	409377806	KXSMLBKYXMDZQI-ATVHPVEESA-N	510.353	3.352	30	40	KGEB	
Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2Cc1ccccc1	8926122	INMGBRMBINLCSY-LQKURTRISA-N	509.526	3.348	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1OC	12532087	JPQVZQRSTKCGML-HUHXJTTESA-N	500.964	3.320	30	40	KGEB	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O[C@@H]1C(=O)[C@]2(CC=C(C)C)O[C@@H]2[C@@H]2O[C@H](C(C)(C)O)C[C@@]12O	1772591567	FRVDGQOHPLJZGC-UKCFQPSFSA-N	642.654	3.255	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5956358	DVTUVARBTBDACU-BDVBWOLYSA-N	572.592	3.094	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32634964	ZIBBVASXPMXTNI-LZCHNDSPSA-N	507.556	3.222	30	40	KGEB	
CN(C)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101300282	QMYLBPXPSUQCGJ-SSBBOGBISA-N	558.726	3.490	30	40	KGEB	
NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1	102984411	VYLSMJQSGFYDFG-VULFUBBASA-N	520.527	3.312	30	40	KGEB	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253533672	PJDZVGORNGZUSW-WKPYSDFXSA-N	554.688	3.266	30	40	KGEB	biogenic
CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C	263601763	LMJMTWXDWFWZHV-SEMNTKNSSA-N	560.728	3.291	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	408946805	BDCCQSAZHMFJDN-OVCLIPMQSA-N	560.300	3.097	30	40	KGEB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(OCC#N)c(OC)c3)C2=O)cc1	408983941	OSGRWKCEGWLVHR-YBEGLDIGSA-N	531.306	3.431	30	40	KGEB	
CCOc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)Nc1ccccc1OC	409018880	ZQBTWEUVBDCODO-WKULSOCRSA-N	524.553	3.323	30	40	KGEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C[C@@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C	584578887	IXQKXEUSCPEQRD-WTPIDXAFSA-N	558.712	3.499	30	40	KGEB	
COc1ccc(OC)c(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3OC)n(-c3ccccc3)c2=O)c1	2228854	HBEXFFRFNITGFT-NGSWFJJDSA-N	513.575	3.067	30	40	KGEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c2ccccc21	9192461	CTNUXVPQIZMRPV-NDEPHWFRSA-N	506.555	3.374	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)cc1	32506468	UZZBQMYYHIDZFR-OLRZEJHZSA-N	513.410	3.441	30	40	KGEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OC(C)=O	408754624	KZJDHUGSWDUQCS-RGVLZGJSSA-N	502.330	3.236	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(O)c(Br)c1	408958475	VXVLNTFXFBEJMV-HFAWVOQKSA-N	597.850	3.329	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(NC)c(I)c1	408958977	XQJBIXOICNZEPI-XFAUSUCESA-N	749.344	3.458	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409104603	FZRHURNSRIFUCA-NTWBUQQASA-N	545.661	3.133	30	40	KGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	9311957	VYKPPBYHJMJOMU-NIYFSFCBSA-N	505.615	3.377	30	40	KGEB	
COc1cc(/C=N/NC(=N)S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O	100325507	IIQRDQCYKSOWLZ-GENGVREBSA-N	507.366	3.095	30	40	KGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Br)cc1	101062539	NZGTURZHNRWRCN-NHFXJNLRSA-N	516.348	3.111	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409297716	MCHCOAZGORNNQC-UHFFFAOYSA-N	578.807	3.403	30	40	KGEB	
Cc1cc(-c2ccc(N/N=C3\C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(C)c2)ccc1N/N=C1/C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O	150338639	LIRUWPZKVZZTHC-ODXITWNISA-N	872.894	3.477	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)cc1	408927972	ZBRWJDDNDXBWFM-LMSRTUJASA-N	530.602	3.319	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(OC)c1	409276552	SRCOJPFWDKDDCE-UHFFFAOYSA-N	655.287	3.454	30	40	KGEB	
CC1(C)CC(=O)C(=C(CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)NCCC(=O)Nc2ccc(CN=[N+]=[N-])nc2)C(=O)C1	606235243	CYXSXYDLWXHYSI-RHLYCORQSA-N	815.995	3.321	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccnc4)c(=O)n32)cc1OCC	8451335	VTZFJDRVXOGHQB-MGSPXPDISA-N	505.596	3.157	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21	100874835	FNFQJPNWBKMVKN-LCUIJRPUSA-N	542.664	3.102	30	40	KGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cccc(Cl)c21	100910466	LDVCTXUGZPLJAB-BZZOAKBMSA-N	522.048	3.014	30	40	KGEB	
O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\CCS(=O)(=O)c2ccc(F)cc21	102980708	ZUQUZIYEZKUWKM-JJIBRWJFSA-N	548.530	3.227	30	40	KGEB	
C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1[N+](=O)[O-]	409039673	XCRQLLQPBVZYSC-VOSMRYOYSA-N	582.432	3.481	30	40	KGEB	
COc1cc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc(OC)c1O	604404158	KHVVXIMVPMQGRA-FCUNYMOISA-N	568.970	3.216	30	40	KGEB	biogenic
O=C(OC[C@@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@H]2OS(=O)(=O)O[C@H]12)c1ccccc1	85867082	SJZLATJRXACVKA-MOLUGRFGSA-N	641.618	3.097	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O	102875303	SHVBYXGAEZLRCN-CZNAVJSXSA-N	524.614	3.498	30	40	KGEB	
CC(C)(CC(=O)O)CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118927037	MVPVXCSJBOFTSP-XCYIWTPUSA-N	504.620	3.224	30	40	KGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Cl	408944046	GEAOFFTWAGYXLJ-FHHGEURRSA-N	639.489	3.456	30	40	KGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102883157	KKPIVRAXGTVQFA-IUKMQXEJSA-N	510.587	3.165	30	40	KGEB	
C=CC/N=C1/S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1/N=C/c1ccc(OCC(=O)N2C[C@H](C)O[C@H](C)C2)c(OC)c1	150685621	SETAQRRALDFOBI-YEDCCLEUSA-N	668.729	3.475	30	40	KGEB	
COc1cc([C@H](CC(=O)N[C@@H]2C=CS(=O)(=O)C2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O	1615246974	KXYINTCTRXXFTC-UKXWPENJSA-N	648.086	3.407	30	40	KGEB	biogenic
COc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)cc(OC)c1OC	2410942	NUURWAWBRLSIMW-QCKNELIISA-N	531.569	3.103	30	40	KGEB	
COc1ccc(CN2C(=O)C[C@@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)S/C2=N/c2ccccc2)cc1	100085010	HENCWJSXNNMZNK-ZSUDGOGXSA-N	552.678	3.223	30	40	KGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)N(CC=C)CC=C)cc3)CC2)cc1	100837504	RUCPSYOHMGUXPD-UHFFFAOYSA-N	612.774	3.010	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4c(OC)cc(OC)cc4OC)c(=O)n32)cc1	113840078	RCXWKUXNZIFZOQ-MKWGYRPRSA-N	550.633	3.389	30	40	KGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(I)cc(I)c1O)[C@H]1C=C[C@H]2CC1	408724650	GPKVFLXAIMBILW-HZRUAIMKSA-N	548.118	3.133	30	40	KGEB	
COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)ccc1O	408809443	GWRNSAOZBGTHJS-CMISJSSVSA-N	552.612	3.490	30	40	KGEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	2061000297	WTBZNVRBNJWSPF-ZIZXJVDNSA-N	558.712	3.499	30	40	KGEB	
O=C1C(Cl)=C(N/N=c2\[nH][nH]/c(=N/NC3=C(Cl)C(=O)c4ccccc4C3=O)c3ccccc23)C(=O)c2ccccc21	1697067	CLYVTIMBEHOZSW-UHFFFAOYSA-N	571.380	3.366	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408768405	IQSUSIIFQRRCIA-DKOMQPSQSA-N	628.501	3.489	30	40	KGEB	
COC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409283334	PHMZFIUDTBURID-UHFFFAOYSA-N	509.700	3.463	30	40	KGEB	
COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	1451672	UNGAXKMNAYESGH-MHZLTWQESA-N	546.624	3.499	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	1805212	WABCOHRFDJUUBS-NXLSWJSLSA-N	513.619	3.481	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)cc4OC)c(=O)n32)cc1	2189709	PNHDRYOKQPJRBT-GJFKPFFXSA-N	520.607	3.380	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1C	13751392	ANURTICUQCQNEB-QFIPXVFZSA-N	515.994	3.372	30	40	KGEB	
COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)cc1	118919121	UNLZDYGLXLATKJ-SRBLNFQVSA-N	595.733	3.480	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408934694	CTQLBMQDQHLCRJ-MFUBYVTQSA-N	539.009	3.091	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC#N)c(I)c1	408939489	BFIFEPJDVFAWDN-BGINGSEISA-N	728.338	3.477	30	40	KGEB	
COc1cccc(/C=N/Nc2nc(=Nc3ccccc3F)nc(N3CCCC[C@@H]3C)[nH]2)c1OCC(=O)O	408979431	QOJZTHCMBQWHFZ-JZNDDVEWSA-N	509.542	3.473	30	40	KGEB	
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	524731475	ZKDYMMHURFGGTF-UDQJOSRYSA-N	594.020	3.198	30	40	KGEB	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2806176	QDMRNONJSCYPEJ-ZPDQPEGFSA-N	532.571	3.233	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(=O)OC)cc1	35877305	WZFRVYPNKHEQER-XWRIVVANSA-N	501.601	3.383	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	36638609	GPLKCVRXWFRPGQ-QWUNKSFHSA-N	529.684	3.420	30	40	KGEB	
COc1ccccc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101307184	UZMKJTOCBFFISU-PVIQJBFWSA-N	545.683	3.433	30	40	KGEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C	105531607	BGJSRTAPTLPNSW-JAHXYKFVSA-N	589.671	3.239	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408927227	OVWFFRPIAUAETQ-FQWPPLDYSA-N	523.010	3.472	30	40	KGEB	
CCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@H](C(=O)OCC)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@]1(C)O	36556736	MMSXINWXYSMOQB-OKWBJMCWSA-N	530.643	3.235	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318866	NUBOTEHOWWKKJQ-DFFQFHJCSA-N	545.683	3.433	30	40	KGEB	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1NC(=O)c1ccccc1	104255989	OHJDMCARBLDQHA-NTTIBTAJSA-N	539.606	3.353	30	40	KGEB	
O=C(Oc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1)c1ccc([N+](=O)[O-])cc1	408724416	JXZWZPRXAMJPEC-MTDXEUNCSA-N	540.540	3.447	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OC(C)C)c(OC)c1	408959447	ZRHQJRSBISRJAN-MDPDLIBWSA-N	556.616	3.003	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036452	RLAZKURAQCJUEH-CWJUKMOQSA-N	635.695	3.050	30	40	KGEB	
CCOc1cc(Br)c(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408953692	OWPPBSNWZVUXOK-HNJSRZKQSA-N	621.485	3.377	30	40	KGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(OC)c1	409312263	KGRGRRWLKMYPMQ-CYBMUJFWSA-N	517.380	3.436	30	40	KGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(N)=O	409320059	BJJUNAIASDABGO-GFCCVEGCSA-N	502.325	3.327	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	20309338	BXIGYPWJPOEDCU-XMMPIXPASA-N	526.586	3.027	30	40	KGEB	
CN(C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCCCC2)c1	100252213	NOPHOISYHLHHJG-XIEYBQDHSA-N	501.609	3.423	30	40	KGEB	
CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc(I)c1OCC(N)=O	409335551	JXPAHFCEBNZVJE-ZKZCJRLPSA-N	529.381	3.428	30	40	KGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)OC(C)C	409345743	NKCAIDAKUWUWPL-UHFFFAOYSA-N	504.337	3.476	30	40	KGEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3/CSC(=O)N3)N(Cc3ccco3)C2=O)cc1	27642031	VFDOPCNDPYNUKH-RBYZGFTMSA-N	515.573	3.055	30	40	KGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(I)c2)cc1	101317852	SHKJEBKAGLIOFA-UGJKGHESSA-N	526.421	3.444	30	40	KGEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cccc(OC)c1OCC)C(C(=O)OCCOC)=C(C)N=2	408964093	NPUAODTZCNOACS-INZJWMLVSA-N	564.660	3.397	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cc(OC)c(OC)c(OC)c1)C2=O	524729695	FGTZNLNLDSXGLN-FGUXERLGSA-N	654.072	3.215	30	40	KGEB	biogenic
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	100849145	CIOLMTLOCUJIMU-MRSAQEHHSA-N	554.548	3.045	30	40	KGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319398	TUPHRMRQAVQINI-OTSMZHERSA-N	524.709	3.357	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102870089	ZEWSMEVEFDEUTK-SBXHHDGASA-N	535.553	3.192	30	40	KGEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533894	UBTSXEPZDNSQIV-LVWAFTCOSA-N	613.752	3.261	30	40	KGEB	biogenic
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC#N)c(OC)c4)c(=O)n32)cc1	409042149	BOCWLBYFSCACMC-OCEWKHMESA-N	547.633	3.496	30	40	KGEB	
C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C1=O	409048275	SERBUONJOOHJOJ-KPKJPENVSA-N	583.141	3.117	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1	8400346	SLBUQXXGWBEPLO-QXHVWWCLSA-N	502.592	3.209	30	40	KGEB	
COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)OC(C)C)c3)NC2=O)ccc1OCC(=O)N1CCOCC1	8437828	YJPSDHHHPZODRB-OEAKJJBVSA-N	539.610	3.390	30	40	KGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1	9339612	HDIOZNYPXCLWPF-SBXHHDGASA-N	522.554	3.213	30	40	KGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)CC1	11851742	YZQSPURRJBJADS-LJQANCHMSA-N	501.543	3.062	30	40	KGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(=O)OC)cc1	20219711	NGEXLWRZUIWHML-QFIPXVFZSA-N	511.575	3.125	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102879567	RDMDCYXRSCDSAD-NHFXJNLRSA-N	512.588	3.494	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I	408955989	VMNRXKAFGPMLBB-AWNIVKPZSA-N	642.143	3.303	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(I)c1O	408958754	WQMFPQZITKOTPX-BCTODYPESA-N	689.301	3.280	30	40	KGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cc(Br)ccc1O)n2Cc1ccc(Cl)cc1	8816616	GBJVJOYQWBAPFV-NUGSKGIGSA-N	503.744	3.039	30	40	KGEB	
CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	102962535	MUHBDZKNXXHUHY-MONKAWABSA-N	518.661	3.324	30	40	KGEB	
CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c(Br)cc1O	408958826	WVWDCJGPJUNYHD-DXMAAPQNSA-N	607.458	3.074	30	40	KGEB	
CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CCC/C=C/[C@H](CO)C[C@H](C)[C@H](C)O	1772591034	BTOPPECNQOULOW-NGOIOKHXSA-N	589.855	3.350	30	40	KGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	8818003	PZSBAFQWQSAPBQ-DEOSSOPVSA-N	502.571	3.497	30	40	KGEB	
COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC	28760615	PBXNNDFKPQPJBB-VJLHXPKFSA-N	526.582	3.454	30	40	KGEB	biogenic,in-vivo
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1	100860030	WPCKJLCLFBMPFO-OVJLLXBISA-N	523.434	3.243	30	40	KGEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	1569996946	IXQKXEUSCPEQRD-ULTLCEMUSA-N	558.712	3.499	30	40	KGEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1OC	16739597	IZHBIJXEKLEEBC-CZHUJUOQSA-N	511.419	3.382	30	40	KGEB	
CNC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	263610409	WCGYROKEDWMGAI-IHEHEFMPSA-N	724.804	3.177	30	40	KGEB	
N#Cc1ccccc1COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1I	408595934	XVZFEDQOGCVIJB-FRKPEAEDSA-N	629.148	3.324	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(Cl)c1O	408938565	ARDVBYJZOQKNCE-VWTKURAJSA-N	597.850	3.329	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OC)c(OCC)c1	408958799	WUAJVNKSHQMTBL-RLWAIIQZSA-N	621.485	3.377	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409098675	JGJBKEDFFYMNMQ-OCEWKHMESA-N	546.649	3.023	30	40	KGEB	
COc1cc([C@H](CC(=O)N[C@@H]2C=CS(=O)(=O)C2)C2=C(O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)ccc1O	1547208931	MBPYTMSGCUWPNS-DRYSPFBISA-N	648.086	3.407	30	40	KGEB	
O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3cc4c(cc3Br)OCO4)nc(N3CCOCC3)n2)c1	30072381	QWQKBMSWANJMMF-FOKLQQMPSA-N	543.338	3.297	30	40	KGEB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC#N	103852168	GVMJWWIKOIKMNV-XYOKQWHBSA-N	537.310	3.173	30	40	KGEB	
COC(=O)[C@H]1C[C@H](O)CN1C(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918577	IZJKGRBRKWWWLE-NBFFDEILSA-N	515.647	3.345	30	40	KGEB	
C=CCOc1c(/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(I)cc1OC	408958497	WBBVDZZKZYBYHK-AWQTYOERSA-N	680.496	3.385	30	40	KGEB	
C=CCOc1c(I)cc(/C=N/NC(=S)NCC)cc1I	409371201	DVKXLFAARISGIH-CAOOACKPSA-N	515.158	3.279	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@H]3c1cc(OC)c3c(c1)OCO3)C2=O	604404203	LFRDHHHTCDLSSV-KYZYYZSESA-N	566.954	3.231	30	40	KGEB	biogenic
CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20219527	NPPHMFSDQBKXHT-VWLOTQADSA-N	504.587	3.342	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OCC#N	408955329	QITKNJRGXQJPRD-MOLFJZQESA-N	775.338	3.319	30	40	KGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1cccc(F)c1	409349968	SETDZEZVPZJKPR-UHFFFAOYSA-N	507.434	3.058	30	40	KGEB	
COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)cc1OC	118919074	ZFIDMHILIDXBQC-VYGJDETKSA-N	623.743	3.265	30	40	KGEB	
Cc1cc(-c2ccc(N/N=C3\C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(C)c2)ccc1N/N=C1\C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O	150338640	LIRUWPZKVZZTHC-DBMXBCQFSA-N	872.894	3.477	30	40	KGEB	aggregator,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408988014	ZYFGSGQCMHCZQA-IZBTWGKQSA-N	658.527	3.498	30	40	KGEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc(OC)c1O	12540929	NWKCIJLGSFPRPJ-FSJBWODESA-N	516.488	3.263	30	40	KGEB	
C=CC/N=C1/S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1/N=C/c1ccc(OCC(=O)N2C[C@H](C)O[C@@H](C)C2)c(OC)c1	195529686	SETAQRRALDFOBI-FLPOXIEKSA-N	668.729	3.475	30	40	KGEB	
C=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C	257371140	LIFWJOZSNQRGRS-RZMROXQLSA-N	560.640	3.138	30	40	KGEB	biogenic,in-vitro
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1	408849893	AJKHCQSGFGXSLL-FQWPPLDYSA-N	505.552	3.271	30	40	KGEB	
CCOC(=O)COc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409289993	QEYHZPUVYWBROE-UHFFFAOYSA-N	503.309	3.454	30	40	KGEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(OC)c1	409372327	KCQLPGDWCIYZNK-LSHDLFTRSA-N	513.357	3.395	30	40	KGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c(OC)c1	1531269803	KGRGRRWLKMYPMQ-LGXUHMPSSA-N	517.380	3.436	30	40	KGEB	
COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1OC	1451566	QUZGXWCBSPJTAS-VWLOTQADSA-N	532.597	3.108	30	40	KGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)s1	8827047	PNDQAQDXQBYKQL-SFHVURJKSA-N	506.422	3.433	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OS(=O)(=O)c1ccc(F)cc1	100954184	FFCPSMKKGVNKSK-MTDXEUNCSA-N	571.635	3.060	30	40	KGEB	
CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)C1	150401594	NHWMYHWPRBZKCA-KRGQLABXSA-N	642.779	3.288	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	226451251	OSHBMKJWVFJJHX-ADCVRUOFSA-N	573.693	3.148	30	40	KGEB	
C#CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408577793	ZXOGGLYEIQCZIQ-SIOMPCOHSA-N	500.349	3.428	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C(=O)NC1=S	408902043	DWUUGOFCAGVCCE-MHWRWJLKSA-N	548.358	3.381	30	40	KGEB	
C=CCOc1c(I)cc(/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408947354	JAWVFFHYUDZIRD-FZBVERTKSA-N	680.496	3.385	30	40	KGEB	
COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1	8897298	DGVTWAVIJQNPSM-RUZDIDTESA-N	502.571	3.100	30	40	KGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9007565	AJWVTJPNNGECQL-MRJHHRETSA-N	501.377	3.212	30	40	KGEB	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=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	150409356	GEPVYZLJMBJGPO-YGPDCQFMSA-N	653.769	3.109	30	40	KGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409305230	MHOSVBQYGSMTQY-SNVBAGLBSA-N	505.281	3.118	30	40	KGEB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2C#N)c1	409379479	YDKASTGVLDEZMW-DHIUTWEWSA-N	518.478	3.050	30	40	KGEB	
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	524731432	XQJJQIQKYJQPTD-DGPUCJDLSA-N	624.046	3.206	30	40	KGEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(=O)N4CCNC4=O)cc3)C[C@H]1C)C2=O	604406325	IRJUMVUGQJILCJ-SRGMZFCMSA-N	525.945	3.441	30	40	KGEB	biogenic
CCOc1cc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc(Br)c1OCC(=O)N(C)C	2658667	MXCVVQNIKRNGRK-FSJBWODESA-N	512.426	3.244	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCOC)cc1	17206842	VKYOZKBAKHFXOR-HSZRJFAPSA-N	514.600	3.117	30	40	KGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301548	GBTDXEDZKOOXSH-PFFFQMPCSA-N	517.673	3.394	30	40	KGEB	
CCCN1C(=O)/C(=N/Nc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2ccc3ccccc3c2)c2ccccc21	103101566	XOZQQEGOQPDCFW-NUGUWBDQSA-N	567.606	3.002	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OC(C)C)c(OCC)c1	408953599	OTFAWESVGRAJNK-LUVJPBDYSA-N	570.643	3.393	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(I)c1	409302464	DZEZBVORFLJVGB-UHFFFAOYSA-N	667.039	3.423	30	40	KGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCOC)ccc1O	6079952	JNLBHJKQTHJBDF-DEOSSOPVSA-N	544.626	3.190	30	40	KGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@H]2c2cc3c(c(OC)c2OC)OCO3)c1	85413168	ORDJLNKLCCXYAD-NRFANRHFSA-N	510.543	3.115	30	40	KGEB	
C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@H](O)C[C@@H](C)O)C(=O)C2=CN1CCCC(=O)O	97971722	LREHNMAHTSUHBC-WQEQHVJCSA-N	534.005	3.092	30	40	KGEB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037062	XIPAAIXCFGLHBX-VZFFITARSA-N	715.535	3.322	30	40	KGEB	
O=C(O)COc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	409105591	LIYHBEZOAFUIRN-NGYBGAFCSA-N	568.065	3.108	30	40	KGEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1OC	16739596	IZHBIJXEKLEEBC-JPONUYRWSA-N	511.419	3.382	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1	70691996	PUTRIRNZUJSQOS-HQBDNJADSA-N	550.652	3.032	30	40	KGEB	biogenic
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	408943604	FWTSWZBYXHUNKU-UJPZYCPGSA-N	579.566	3.375	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(NC)c(I)c1	408958974	XQJBIXOICNZEPI-IROFOXPUSA-N	749.344	3.458	30	40	KGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)O)ccc3C2=O)c(OC)c1OC	12885782	QCGRWVGVWHWXGQ-LELXDKESSA-N	517.556	3.030	30	40	KGEB	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	253533892	UBTSXEPZDNSQIV-LMQFNIOUSA-N	613.752	3.261	30	40	KGEB	biogenic
COC(=O)[C@H]1[C@@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	263591648	JDECNKBYILMOLE-MXBLRRKSSA-N	769.841	3.105	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408794731	BKISXTZGVOLDLX-FCKOQQNDSA-N	521.570	3.238	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1	408934553	LVSFELFHNSZLLP-JCHYSQADSA-N	520.607	3.380	30	40	KGEB	
C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCC	408943379	FMSAQTANZGDGMS-LVKUEEFKSA-N	582.654	3.343	30	40	KGEB	
C=CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409400600	PULBCEODQPIGCJ-GDNBJRDFSA-N	508.268	3.329	30	40	KGEB	
Cc1ccc[n+](/C(C(=O)c2ccc3c(c2)OCCO3)=C(/S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	3251313	PJRWFCPFNQPPGL-UHFFFAOYSA-O	554.670	3.126	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1	38140084	GZMRKQPWHXIOPD-VWLOTQADSA-N	542.654	3.446	30	40	KGEB	
COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)cc1OC	118919073	ZFIDMHILIDXBQC-IMMIPHHMSA-N	623.743	3.265	30	40	KGEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)cc1	409305460	NEQNYRQMAGUWGH-UHFFFAOYSA-N	513.392	3.402	30	40	KGEB	
C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	3841112	BBBWUDPMJJYFQB-GWKZUWMJSA-N	501.674	3.354	30	40	KGEB	biogenic,in-vitro
COc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	98047954	VGNRNCUQLGMQPD-MHZLTWQESA-N	583.707	3.170	30	40	KGEB	
CCOC(=O)[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc2c(c1)OCO2	100546634	KIQGYOAASREFHV-FNMRBYBBSA-N	527.530	3.389	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\SC(=O)NC2=O)cc1I	106694016	YAIRVWKBQNCQRI-POHAHGRESA-N	511.078	3.232	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC	408695118	PXHSRDHPZKCODP-XNTDXEJSSA-N	508.312	3.106	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OCC	408938274	HLQVCNSRFGVHEK-CBYYHRJHSA-N	553.036	3.481	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408943139	FEGCJMCKLMNXAL-VOUNGVGKSA-N	822.391	3.358	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OC(C)=O	408957345	SSSJGOLATBQOIM-UMJLYPNESA-N	778.338	3.342	30	40	KGEB	
CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1	409373874	WNFWCCCCAQLGKM-FOKLQQMPSA-N	526.400	3.444	30	40	KGEB	
CCCCCCCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)NC1=O	643580849	VEZHGLFLEWVFFI-CJSIJMHJSA-N	693.886	3.314	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(=O)OC)cc1	20190498	WZFRVYPNKHEQER-ONTRVFCTSA-N	501.601	3.383	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1C	97969435	FXXDYHVJVUFYIQ-XMMPIXPASA-N	555.628	3.126	30	40	KGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	102641879	UZIZUGNTJDITFC-NKHPTUSLSA-N	505.615	3.220	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC)c([N+](=O)[O-])c1	1531254769	FAZWMKLBVRTIRQ-BHGWPJFGSA-N	533.335	3.462	30	40	KGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2OCC(=O)O)cc(OC)c1OC	18198102	PLDXWSURYCYFNE-LFPIHBKWSA-N	506.515	3.183	30	40	KGEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c1	408831094	PLVGJXHZGQPNMU-PBMMVTTKSA-N	502.592	3.209	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(=O)N(C)CC(=O)O)cc3)C[C@H]1C)C2=O	604404502	OTXNMFLDWWGISS-SRGMZFCMSA-N	528.945	3.433	30	40	KGEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)c(O)c1	20309424	SXIBMBQAFBSUKR-RUZDIDTESA-N	510.587	3.489	30	40	KGEB	
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N(C)C)cc1	27017980	UORZGUGUNBCLKE-DEOSSOPVSA-N	521.599	3.147	30	40	KGEB	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CCN4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	118921683	BPEFBUCRELMZJR-OYVFKMLTSA-N	644.850	3.137	30	40	KGEB	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C	306122909	FZYOVNIOYYPUPY-LFWCTEFRSA-N	822.953	3.426	30	40	KGEB	in-vitro
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O[C@H](C)CC)c(OC)c1	408947415	JEDKHOSGUTYIFX-YPZHFQQUSA-N	570.643	3.393	30	40	KGEB	
C=CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408957891	ULGHINJWNLQVMK-ZXLOOTFSSA-N	568.627	3.171	30	40	KGEB	
N#CCOc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409342456	GJEJTIUALLNXDQ-UHFFFAOYSA-N	572.100	3.096	30	40	KGEB	
COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1OC	1451567	QUZGXWCBSPJTAS-RUZDIDTESA-N	532.597	3.108	30	40	KGEB	
N#Cc1ccc(CN2CCN3C(=O)c4ccc(-c5ccccc5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	253394113	AGHMPJQGKLVXTE-DINGMKFFSA-N	580.685	3.359	30	40	KGEB	
CCOC(=O)Cn1c(C)c(/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408946304	INDNWCBEFRCLJF-IPFUQCIGSA-N	607.664	3.033	30	40	KGEB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1OCC#N	409398202	BVXIMRGBPSKPSO-DHDCSXOGSA-N	504.293	3.223	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCS(N)(=O)=O)c2ccc(SC)cc2)C(=O)C[C@H]1C	1547139507	RMFXGJMPBXRBRL-ITEABVRESA-N	639.148	3.393	30	40	KGEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	1753023	YIOYFMMKDUAMKW-OWXSRONMSA-N	518.591	3.288	30	40	KGEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc(Br)ccc3O)nc(N3CCOCC3)n2)cc1	8427504	JEENJSJEJDTPCK-WSDLNYQXSA-N	515.328	3.274	30	40	KGEB	
O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C1	26965066	JKTNQNIHCRETMT-BYWZACNXSA-N	518.462	3.287	30	40	KGEB	
CN[C@@H](CC(C)C)C(=O)N[C@H](C(=O)CCCCCCC(=O)[C@@H]([C@@H](OC(C)=O)[C@H](C)CC=O)N(C)C)C(C)C	77269964	DIZXHMGPGJSRNA-NVZURLRVSA-N	539.758	3.327	30	40	KGEB	in-vitro
CCC/C(NC[C@@H](C)N/C(CCC)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	100746238	ZEQTYYKGWIBESH-TUVWPSKJSA-N	574.715	3.377	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OC(C)=O)c(OCC)c1	408947333	JAGOYHGUVBIXSI-GIDJDQATSA-N	649.495	3.294	30	40	KGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	9015254	MPWYPZUPNLOZRK-DEOSSOPVSA-N	526.561	3.310	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nnc1-c1ccccc1OC	21548945	OPNZIPICKJSASN-UHFFFAOYSA-N	501.634	3.429	30	40	KGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cccc(OCC)c21	100910142	JSNPCUFVFJBDGI-BVKCHYSWSA-N	513.641	3.274	30	40	KGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972860	VHEBOLPUBIDJAJ-OLRQPGBRSA-N	526.434	3.495	30	40	KGEB	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=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	79216746	GEPVYZLJMBJGPO-RTMVNBQJSA-N	653.769	3.109	30	40	KGEB	biogenic
CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)n2CCOC	100873221	SLYNIVUGUGWGTD-FVDSYPCUSA-N	541.655	3.307	30	40	KGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(I)c2)cc1	101317850	SHKJEBKAGLIOFA-LNQCCUSDSA-N	526.421	3.444	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408922359	DKKNDAXGTMABQI-PLQXQRLBSA-N	704.539	3.449	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cccc(C(=O)OC)c2)o1	408959236	YVQZZFQPNLENID-NNAQDJHZSA-N	592.605	3.254	30	40	KGEB	
CO[C@H]1C=CO[C@@]2(C)Oc3ccc4c(c3C2=O)[C@]2(C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2	1531853439	LEFBKPZHJWWNSD-VGQABIAXSA-N	723.772	3.160	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1OC	101311662	HEWKUJKJEPQJGW-FQCZDGKXSA-N	543.436	3.450	30	40	KGEB	
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@H](O)C[C@]12C	257517933	PYBFXJMIKJNNAJ-SIRIESMVSA-N	616.792	3.092	30	40	KGEB	biogenic,in-vitro
CCOc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	12533335	FBFJPJYADVULPF-DEOSSOPVSA-N	522.554	3.456	30	40	KGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(I)c(O)c(I)c1	100182436	IAAJMWNGHISLOM-OXGYWBNKSA-N	548.118	3.133	30	40	KGEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccc(I)cc1	408537344	VJPJKQPKNMGKGN-CQSZACIVSA-N	559.101	3.497	30	40	KGEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408825998	SIDOSYMGLXCANJ-PBMMVTTKSA-N	502.592	3.209	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC(=O)OC)c(I)c1	408946844	ISFPRKKOOLGJMV-GRLLSRNWSA-N	761.364	3.126	30	40	KGEB	
C=CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408959434	ZQRYCJJHZNEAAV-BWABIVLKSA-N	589.045	3.434	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c1	409305354	MQRHEYHZMLTOEJ-UHFFFAOYSA-N	553.167	3.138	30	40	KGEB	
CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc(I)c1OCC(N)=O	409337637	WNZVWDIKOOVUBA-KIWHJPBCSA-N	558.423	3.386	30	40	KGEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@@H](C3)Cn3c4cccc3=O)cc2)cc1	2145543	LSTGUMGTRFVKNL-FPOVZHCZSA-N	505.596	3.473	30	40	KGEB	biogenic
O=[N+]([O-])c1ccc(N/N=C/c2ccc(OC(F)F)cc2OC(F)F)c(S(=O)(=O)N2CCOCC2)c1	102980998	VCRGRFQPNGIQKC-BHGWPJFGSA-N	522.433	3.265	30	40	KGEB	
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ncn2[C@@H]1O[C@H](C=O)[C@H]2OC(C)(C)O[C@H]21	265540515	AJOKOQDNPGIYTL-SCFUHWHPSA-N	505.528	3.119	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(Br)s1	408948484	KISYVYRHFITNDY-ZCTVUFTBSA-N	553.435	3.031	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409084267	CIURBIRQXJJPMB-ABBNRAPFSA-N	545.661	3.133	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	13785923	YIOYFMMKDUAMKW-ZDQFFALBSA-N	518.591	3.288	30	40	KGEB	
c1cc(N2CCOCC2)sc1[C+](c1cnc(N2CCOCC2)s1)c1cnc(N2CCOCC2)s1	16430814	LWZFGHGVVMCNPP-UHFFFAOYSA-N	518.710	3.190	30	40	KGEB	
COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OCC(=O)NCCc1ccccc1	16606759	CRVSBFWSIXOZNN-QHCPKHFHSA-N	516.392	3.412	30	40	KGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20309064	GCUNJHOOKNCJOY-HXUWFJFHSA-N	517.376	3.471	30	40	KGEB	
CCOc1ccc(-n2c(=O)/c(=C/c3ccc(C(=O)OC)cc3)s/c2=C(\C#N)C(=O)c2ccccc2)cc1	33410107	YNPLVYLASYJFLM-GZVQDSBMSA-N	510.571	3.470	30	40	KGEB	
C=CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1I	103856374	BYRLUWXLYKEDAO-UHFFFAOYSA-N	521.174	3.217	30	40	KGEB	
CN(C)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	226451972	QMYLBPXPSUQCGJ-GOQIDCJHSA-N	558.726	3.490	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408958990	XTVPSRIWZMGTRU-QWPGXGNOSA-N	601.056	3.271	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccco1	70698483	DDTAXRDPJOOUMZ-KZRSSFNRSA-N	541.641	3.022	30	40	KGEB	biogenic
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102499040	XAALXSWGSKBRIZ-HOGKFDNTSA-N	531.403	3.220	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(F)cc1	102548032	UBZXTCPYMNEAOW-ZHHPLPSFSA-N	516.591	3.459	30	40	KGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	102890771	HWTGROPCYSADFT-SBXHHDGASA-N	505.527	3.271	30	40	KGEB	
Cc1nc(Nc2nc(C(=O)NCc3cccc(CN4CCOCC4)c3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294887	VWVBYAOFRCOQKH-HSZRJFAPSA-N	546.701	3.450	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](OC2=C(CC=C(Cl)Cl)C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5430769	YDEPCCXLMFQLMY-AMHVUCMBSA-N	613.399	3.129	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCCCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5537091	XWZKHPDPRLNVIU-VMAPGKTHSA-N	548.614	3.004	30	40	KGEB	
O=C(Oc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1cccc2ccccc12	8872038	AIKAQAKZFFIWDB-TWKHWXDSSA-N	539.596	3.363	30	40	KGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cc(OC)c(OC)c(OC)c1	9177877	LLZYWRZYUPYJNV-UVDRRRQGSA-N	522.602	3.432	30	40	KGEB	
N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1	9209899	CUGVRYQTRPQEIG-XYRMDKOISA-N	516.420	3.481	30	40	KGEB	
CCOC(=O)[C@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1	38152195	FORQBKKGQBHPBA-HNNXBMFYSA-N	547.427	3.293	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)c1C	102522839	ZDRNXTDHKZNWFI-BUANBSPESA-N	513.566	3.091	30	40	KGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102573935	FHSOGXYWTYWGAK-IUKMQXEJSA-N	528.577	3.384	30	40	KGEB	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1	27552006	JUDYSKIKFRGNPR-CPHRPENTSA-N	506.334	3.073	30	40	KGEB	
Cc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	98047964	YYDXGMCNPMOYHP-MHZLTWQESA-N	567.708	3.470	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(C)cc1	113831286	TZHCGAVOQYSKLE-MTDXEUNCSA-N	517.590	3.291	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	250594095	OSHBMKJWVFJJHX-JDBUBHTASA-N	573.693	3.148	30	40	KGEB	
COc1cc(OC)c([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	604405694	UNSRTNCCHDSXTR-CHWHWVKLSA-N	654.072	3.215	30	40	KGEB	biogenic
COc1ccc(C(=O)NC2=C(C(=O)c3ccccc3)N(CCN(C)C)S(=O)(=O)c3ccccc32)cc1	6011079	NDZQIWOTHKRCEP-UHFFFAOYSA-N	505.596	3.243	30	40	KGEB	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCc2ccccc2)cc1	34317403	ISGUVDRQXACIEJ-UHFFFAOYSA-N	526.648	3.000	30	40	KGEB	
CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(=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	79216743	GEPVYZLJMBJGPO-LVKSCTNXSA-N	653.769	3.109	30	40	KGEB	biogenic
C=C[C@]1(O)[C@H]2[C@@H](CCS(=O)(=O)c3ccccc3)[C@H]3C(=O)[C@H]4[C@H]5[C@H]6C[C@@]4(S(=O)(=O)c4ccccc4)[C@H]1[C@H]6[C@H]2[C@H]53	101139204	VGCOPRSXVJIYJN-CLRFJBKASA-N	550.698	3.183	30	40	KGEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408824244	GLLYHPNUPHUBEW-PBMMVTTKSA-N	532.618	3.218	30	40	KGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1	409354544	HHMWKDLOYCLENY-UHFFFAOYSA-N	610.259	3.146	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H](CC(=O)O)c1ccccc1	70697090	VHXRBFDBXXELMF-VAGHUZBNSA-N	621.727	3.263	30	40	KGEB	biogenic
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102584225	ARQPOKDCBOVCSR-JOCHJYFZSA-N	531.587	3.240	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2C)o1	408942537	DTYJQCCVNMWTNB-ICUWDOODSA-N	592.605	3.474	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O[C@H](C)CC)cc1	408950292	MGCKKKYAYSAEMQ-OLBLRZCSSA-N	540.617	3.384	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1	408951388	NEUUAHSQLSHVKH-HLBKOFPLSA-N	579.566	3.375	30	40	KGEB	
CCOC(=O)[C@@H](C)Oc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409401637	BOGPBUOLVBVPSN-SPEAJAOQSA-N	505.365	3.319	30	40	KGEB	
CCOCCCn1/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	2428804	QOGSGBKWXUYWDS-GDWJVWIDSA-N	531.569	3.023	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(F)cc2)cc1	27987949	BCQAOZOGJJPBKO-QFIPXVFZSA-N	504.580	3.471	30	40	KGEB	
COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc(Br)c1O	100748633	SSUKCSANOVXGAU-KIBLKLHPSA-N	547.797	3.058	30	40	KGEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	101062482	OIZWTOJRHLZIMH-HOGKFDNTSA-N	514.420	3.269	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC#N)c(OC)c4)c(=O)n32)cc1OCC	408947508	QGGHHJGOHZGDSM-XKKBFUJGSA-N	628.501	3.489	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(N)=O	409305458	NIOBKIQMILKAKH-UHFFFAOYSA-N	508.170	3.230	30	40	KGEB	
CCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	4214190	UBOIMZIXNXGQOH-RTWVSBIPSA-N	508.558	3.328	30	40	KGEB	biogenic,in-man
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9007564	AJWVTJPNNGECQL-JBCNATCCSA-N	501.377	3.212	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccccc1Cl	408823991	GLEPATHTNKWTFM-PZHBDVNGSA-N	523.998	3.363	30	40	KGEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1I	409016861	AOJYSFGPSMJVLV-LDADJPATSA-N	515.307	3.143	30	40	KGEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O	1772588280	BTYTWXWAFWKSTA-LHNGCMRQSA-N	530.658	3.311	30	40	KGEB	biogenic
C=CCc1ccc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(OC)c1	19901372	AIJVNNSSUNLVQQ-DEOSSOPVSA-N	529.637	3.230	30	40	KGEB	
Cc1c(/C=C2/C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)c(O)n2c(nc3ccccc32)c1C#N	100164077	LWJAJJRINQPGPJ-MHWRWJLKSA-N	540.483	3.369	30	40	KGEB	
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@@]21OC(=O)[C@H](C)CC	217769254	AKFIXMYXISUTAF-RIWOEUEGSA-N	530.658	3.044	30	40	KGEB	biogenic,in-vitro
C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@]32C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@]12C	247931587	CLYLZXCYEKJUEK-VBBJSTGQSA-N	518.603	3.321	30	40	KGEB	biogenic,in-vitro
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OCC(N)=O	409227268	XRVSWOCLKYAQEV-UHFFFAOYSA-N	536.366	3.255	30	40	KGEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(N)=O	409278429	DZVPRVYNNVRZJA-UHFFFAOYSA-N	538.196	3.375	30	40	KGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147136	NPHCYIMKIVZETI-NDEPHWFRSA-N	507.562	3.037	30	40	KGEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)ccc2C1=O	70700426	PLFOCKXSQUANJS-XHJTYRDXSA-N	549.532	3.225	30	40	KGEB	biogenic
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1	101101233	JRRLWOHHRKWWIO-IAMBOQNYSA-N	539.430	3.468	30	40	KGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	103003248	QAOJTWPLPLQSGM-VWLOTQADSA-N	527.593	3.310	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409386822	GRHQLVIBDHNHGM-PIJNJCDPSA-N	572.687	3.024	30	40	KGEB	
CC1=C/C(=C2/C=CC(=NN=C3C(S(=O)(=O)O)=CC4=CC(=S(=O)(O)O)C=C(N)C4=C3O)C(C)=C2)C=CC1=NN=C1C(=O)c2c(C)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O	409415918	XQKDYNLKSNXDSD-CGLJCMTLSA-N	871.906	3.372	30	40	KGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Br)cc2)C(=O)C(=O)N1CCN1CCOCC1	102875163	URESYTOIURUOKR-JBCNATCCSA-N	501.377	3.212	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OC(C)C	408958305	VMVPUGACTCKDEO-CBLWXDATSA-N	556.616	3.003	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	9274085	IJCYEZKGZCNTAD-NXLSWJSLSA-N	522.554	3.213	30	40	KGEB	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccccc1	70700443	CMCYCIPNYGLXHF-VOUNWXDJSA-N	563.691	3.248	30	40	KGEB	biogenic
CCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1	95546363	ZUBPUHSFDONZHL-UHFFFAOYSA-N	502.976	3.184	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2cc(C(=O)OCC)ccc21	100874146	WNBMAVUZYPWUSV-SGEDCAFJSA-N	586.692	3.269	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312821	PYNRNIQHJCGHTO-CHDBQNOBSA-N	575.709	3.441	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2C)o1	408942540	DTYJQCCVNMWTNB-PUVPQEROSA-N	592.605	3.474	30	40	KGEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cccc(OC)c1OCC)C(C(=O)OCCOC)=C(C)N=2	408964097	NPUAODTZCNOACS-NQCZSQBNSA-N	564.660	3.397	30	40	KGEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	409034704	QTQBGIZQSDWHQY-FOOGSPQISA-N	746.576	3.374	30	40	KGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1O[C@H](C)C(=O)O	409403732	AYGYQUKQSQGVKM-PDUGZTPLSA-N	542.180	3.213	30	40	KGEB	
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)NCCCCCC(=O)ON1C(=O)CCC1=O	79221666	LDRRYZVTAASSIG-UKOGEBCISA-N	656.773	3.426	30	40	KGEB	biogenic
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC(C)C)c(OC)c1	408945579	HTZSPTBHEYRIEN-SWRZSAMHSA-N	570.643	3.251	30	40	KGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1	9354278	HRQOTIWGLZHLTA-DEOSSOPVSA-N	505.527	3.340	30	40	KGEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)CCN3C(=O)c4ccccc4C3=O)Nc3nc(C)cc(C)n3)c2c1	101021143	CVHDRACDBXGAAH-UHFFFAOYSA-N	539.596	3.396	30	40	KGEB	
NC(=O)C1=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2C(N)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	101461589	VOKYLAKZGGLWDU-UKQGIEBLSA-N	548.451	3.489	30	40	KGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(F)cc1	102800520	GBIQZOSTRMHFIX-MOBKVPTQSA-N	502.564	3.068	30	40	KGEB	
CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	261146741	NZZOMHODWAPPJH-MKIKIEMVSA-N	514.659	3.137	30	40	KGEB	in-vitro
COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409276162	OIZWZHCHBYTYAE-UHFFFAOYSA-N	543.492	3.481	30	40	KGEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc(I)c3)nc(N3CCOCC3)n2)cc1	8402294	CDABLNMEVUPRKA-LPYMAVHISA-N	546.329	3.411	30	40	KGEB	
Cc1ccc(S(=O)(=O)NC(=O)C(=NNc2cc(Cl)ccc2Cl)C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	8694647	BNTWPQAFPCFZEM-UHFFFAOYSA-N	583.475	3.388	30	40	KGEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)nc(N3CCOCC3)n2)c1	36032935	JPBJQMKEKMYSDZ-FSJBWODESA-N	509.483	3.037	30	40	KGEB	
CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1	100187496	SJYOCBDKTKMJMD-LGUFXXKBSA-N	531.635	3.049	30	40	KGEB	
CN(C)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101300278	QMYLBPXPSUQCGJ-GQDSBCQISA-N	558.726	3.490	30	40	KGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304741	PBRXBVSKSMRQSO-CHDBQNOBSA-N	575.709	3.441	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102882551	SVPFFHSANBKREY-BUANBSPESA-N	522.602	3.350	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	408927657	REWHINQSDNPVHU-PNZYDNNZSA-N	583.062	3.490	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O	409337661	XFBPVHQJKQXLHD-ZMIGGIFCSA-N	503.624	3.298	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	32639206	GCAZBTNEQYZPGV-QDTLIHHDSA-N	523.555	3.101	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O	53319401	KSACXAJZEJCJJY-OAQYLSRUSA-N	547.402	3.465	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC	408553087	XACOLZDSZHZCFL-SFQUDFHCSA-N	540.379	3.361	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCCO5)c(=O)n32)cc1	408856866	RNHNKUUURIYQEE-QKSFETHESA-N	518.591	3.134	30	40	KGEB	
CCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCO	104219975	HMUIDSDETIILBY-UHFFFAOYSA-N	595.815	3.149	30	40	KGEB	
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(F)cc1	106258834	ALZXELPWRDIKOR-BNKYSFNASA-N	534.606	3.066	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918601	NWXXVLCMDRJWQF-NXLMNQJTSA-N	513.679	3.427	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)N2CCOCC2)c1	409311285	ZCBWKODCUWKKSI-UHFFFAOYSA-N	513.392	3.231	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Br)c1	6023851	NQQKWUYOJJBUDF-FQEVSTJZSA-N	537.432	3.314	30	40	KGEB	
CCOc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1OCC	8836092	OUTFJXCQGLRLCJ-NRFANRHFSA-N	502.619	3.145	30	40	KGEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	409216154	FTLXINMNIJGNHY-RQZCQDPDSA-N	502.296	3.140	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409386818	GRHQLVIBDHNHGM-ORDRXGECSA-N	572.687	3.024	30	40	KGEB	
N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1	8686624	BPVPAOLSJAXSPV-UHFFFAOYSA-N	508.512	3.499	30	40	KGEB	aggregator
CC(C)(CNC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)[C@@H](O)C(=O)O	12877162	XZFSKAUTOQNPFT-NWKPLQHUSA-N	502.652	3.437	30	40	KGEB	
CCN(CC)C(=O)[C@H]1CCCN(c2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)C1	29501175	LXAMWAHJUVQYSX-ZIVDADNMSA-N	585.731	3.062	30	40	KGEB	
CC1(C)O[C@@H]2CO[C@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)C[C@H]2O1	70665205	OKZZRPQCLDFIMW-UOSHITCPSA-N	560.684	3.189	30	40	KGEB	biogenic
COc1c2c(cc3c1[C@@H](C#CCOc1ccc(Cl)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O)N(C)CC3)OCO2	70672995	IPXDOYWEXUBDJG-HXUWFJFHSA-N	551.983	3.123	30	40	KGEB	biogenic
COc1ccc(/C=N\N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)c(C(=O)O)c1OC	100848680	KTCBRFIAUWXXAX-MBTNSHOVSA-N	535.376	3.115	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409104605	FZRHURNSRIFUCA-XKGHIZKOSA-N	545.661	3.133	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OC	409282414	OMVJEULNXAJZFM-GFCCVEGCSA-N	503.309	3.452	30	40	KGEB	
CCN(CC)C(=O)[C@H]1CCCN(c2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(C)C)C1	12411510	XFMAJJIWZLOLRF-UBYGEMSKSA-N	530.651	3.376	30	40	KGEB	
COc1ccc(CN2C(=O)C[C@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)S/C2=N/c2ccccc2)cc1	100085008	HENCWJSXNNMZNK-IHMZUKPYSA-N	552.678	3.223	30	40	KGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1	102872164	UUYNPQDUNKGNQR-SBXHHDGASA-N	505.527	3.184	30	40	KGEB	
COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1OCC(N)=O	408528446	FBPRUNFMZGBEJH-SXGWCWSVSA-N	523.352	3.364	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)ccc1O	408933667	JVOZFZZQEDFFFU-KXERKJKRSA-N	520.607	3.250	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408943135	FEGCJMCKLMNXAL-SLAATXNZSA-N	822.391	3.358	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCOCCO)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547139531	SGNIAJVRXWWPJM-UUJYQVMHSA-N	618.035	3.120	30	40	KGEB	biogenic
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cl)c(/N=C4\N[C@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)c1	9529946	BWHVROAPNXFRRN-UNMCSNQZSA-N	519.092	3.409	30	40	KGEB	
Cc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	98047963	YYDXGMCNPMOYHP-HHHXNRCGSA-N	567.708	3.470	30	40	KGEB	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC	613824037	JTSDBFGMPLKDCD-JCKQYURYSA-N	869.147	3.341	30	40	KGEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)C(F)(F)F)C[C@@]21C	4887120	BAPGIVXYIWMZIY-ZJUZSDNKSA-N	500.510	3.466	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311116	BNLMRDGTYFWMEQ-TWQGPDOTSA-N	527.974	3.485	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)NCC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	12661555	QQJIMUGEOPHCDF-PROMMQSTSA-N	541.689	3.028	30	40	KGEB	
C/N=C1/S/C(=C\c2cc(I)cc(I)c2O)C(=O)N1C	59104588	HGCTZRLOLJGKIG-UMMGRLDJSA-N	500.099	3.133	30	40	KGEB	
Cc1cc(C)n2cc(COC(=O)CSc3c(C#N)c(C)cc(=O)n3Cc3cn4c(C)cc(C)nc4n3)nc2n1	102851660	NIEBMNHGGDWANW-UHFFFAOYSA-N	542.625	3.231	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)OC	409405158	GTEVZCIPWCBPEK-KUDNYVPYSA-N	511.756	3.194	30	40	KGEB	
Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c1C	13145346	DKDABJMRABKVTB-UHFFFAOYSA-N	520.677	3.088	30	40	KGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	20358311	PHSPWQZCWWBASH-LJAQVGFWSA-N	515.566	3.254	30	40	KGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301541	GBTDXEDZKOOXSH-JWASRMDHSA-N	517.673	3.394	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c1C	102928303	KLAKSZOATOZRGN-BUANBSPESA-N	513.566	3.091	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)ccc1OC	409030201	CSQNHZZEJHWDMX-CWJUKMOQSA-N	606.697	3.486	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)N2CCOCC2)c2ccccc12	409306474	QFKNUFFXIYJCEX-UHFFFAOYSA-N	522.403	3.472	30	40	KGEB	
Clc1ccc(COc2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1	8435279	YHNOTEBZUPMGFJ-WPWMEQJKSA-N	509.998	3.223	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n32)cc1	16682365	CSLXJAUHOZJCHP-RNHBDSLOSA-N	506.580	3.077	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32634965	ZIBBVASXPMXTNI-ONEIODHISA-N	507.556	3.222	30	40	KGEB	
CCn1c(=O)c(/C(C)=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(O)c2ccccc21	101161091	CRBSHMYIOXOJRK-WYMPLXKRSA-N	532.552	3.220	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	101287025	TVIFHFBBHWSDEW-SBXHHDGASA-N	507.543	3.304	30	40	KGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311344	NUJGLPRXUHKXEJ-ABBWZYCQSA-N	592.534	3.373	30	40	KGEB	
O=C(C[C@H]1S/C(=N\c2ccccc2F)N(CCN2CCOCC2)C1=O)Nc1cccc([N+](=O)[O-])c1	25392090	GLVTVGSFLBWRKC-HZYJKNPPSA-N	501.540	3.026	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1	32506464	UZZBQMYYHIDZFR-PKBLUPHSSA-N	513.410	3.441	30	40	KGEB	
C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C1=C(OC)C(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@H](C(C)(C)O)C[C@H](OC(C)=O)[C@]4(C)[C@@H]3[C@@H]2O)C1=O	252516445	SOJLUKNFWGXUFS-LWULWKOASA-N	618.720	3.253	30	40	KGEB	biogenic,in-vitro
CCOC(=O)c1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=NNc3ccc(C)cc3)o2)c([N+](=O)[O-])c1	408721377	QHEISRMJDWOFEB-ZMFRSBBQSA-N	543.500	3.395	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCCO5)c(=O)n32)cc1	408856869	RNHNKUUURIYQEE-ZDQFFALBSA-N	518.591	3.134	30	40	KGEB	
CCOC(=O)COc1c(Cl)cc(Cl)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408943213	FIYMHOKNOBAUMV-BYBGFGDRSA-N	639.489	3.456	30	40	KGEB	
CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CCC/C=C/[C@H](CO)C[C@H](C)[C@@H](C)O	1772591032	BTOPPECNQOULOW-JTDNXZDTSA-N	589.855	3.350	30	40	KGEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20101622	VXAYBCNDNHFEOY-QFIPXVFZSA-N	514.420	3.426	30	40	KGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311205	SJJCIVPXPNWNTF-IKXRYLQMSA-N	503.440	3.258	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102584187	HQYTZJYBSLSJOO-JOCHJYFZSA-N	531.587	3.240	30	40	KGEB	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1	150481748	FHZVCEVQAKEUKC-RUMWWMSVSA-N	653.783	3.230	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	408595652	KVMGGVGQUGPRQZ-KRWDZBQOSA-N	523.615	3.410	30	40	KGEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(I)cc1OC	408945860	OEDANJZEPFGBSJ-TZPPZLRXSA-N	674.513	3.441	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)N3CCOCC3)c(OCC)c2)SC1=S	409252778	DQYIMOHTXNQWAM-ATVHPVEESA-N	527.462	3.473	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@H]3c1ccc3c(c1)n(C)c(=O)n3C)C2=O	1547139103	GIPFYLONNHLSAP-ZVUBDQBNSA-N	619.034	3.060	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1OCC	101310636	YFYGHHDUMCXRFS-GVMLUORFSA-N	580.659	3.485	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC(C)C)c(OC)c1	408945578	HTZSPTBHEYRIEN-OQBWMJACSA-N	570.643	3.251	30	40	KGEB	
O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)c1	100475835	UATAMHYOMOULOB-NHFJDJAPSA-N	543.646	3.193	30	40	KGEB	
Cc1ccc(S(=O)(=O)NC(=O)C(=NNc2ccccc2C(F)(F)F)C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	101390591	XRXHHUZQPRGUAE-UHFFFAOYSA-N	582.582	3.100	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	102895197	OUWHOJHUTHORPK-AYWGPLOBSA-N	589.439	3.079	30	40	KGEB	
COC(=O)C[C@H](OC(C)=O)[C@@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312	238731028	CDPVCJRXJYQLCD-LFMIBGDDSA-N	546.613	3.299	30	40	KGEB	biogenic,in-vitro
CC[C@H](C)C(=O)O[C@@H]1C[C@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@]3(O)[C@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@@]5(C)C[C@@]3(O)[C@](C)([C@@H]5CC(=O)OC)[C@]14O2	254127825	BUVRFGBECZFCRL-JYBSKZLSSA-N	844.904	3.345	30	40	KGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102574912	QTONXYCSGHJLDM-SBXHHDGASA-N	526.561	3.153	30	40	KGEB	
COC1(OC)[C@@]2(Br)C(Br)=C(Br)[C@@]1(Br)[C@H]1C(=O)C=CC(=O)[C@H]12	104119383	KBKYGVGZDFGKGC-VVJJBPBLSA-N	549.835	3.212	30	40	KGEB	
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@@]21OC(=O)[C@@H](C)CC	217769319	AKFIXMYXISUTAF-VZQNONDISA-N	530.658	3.044	30	40	KGEB	biogenic,in-vitro
N#Cc1ccc(COC[C@@H]2O[C@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1	299817041	ZXGGCBQORXDVTE-FVLCUVFVSA-N	556.410	3.035	30	40	KGEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	408595310	GLWAOUFAZYJWJZ-UHFFFAOYSA-N	511.579	3.483	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1	408950242	MERRWDWNVJAESI-CBXWFWILSA-N	648.669	3.493	30	40	KGEB	
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1O	604404461	NZUYYKABWAYVTD-CODKEZOGSA-N	538.944	3.208	30	40	KGEB	biogenic
C[C@H]1C[C@@H](C)C[C@]2(C)[C@H]1[C@@H]1Oc3ccc(cc3)C[C@@]3(O)C[C@@]4(C[C@H](O)O[C@]5(C)[C@@H](C4=O)[C@@H]1[C@H]2[C@]1(C)O[C@@H]15)C(=O)N3O	1772591312	RVJXTCXSOXHMSP-NXOTUDRTSA-N	567.679	3.075	30	40	KGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	12581714	PJXPZQPECRSGAZ-UHFFFAOYSA-N	506.496	3.013	30	40	KGEB	
CC/N=C1/S/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C(=O)N1CC	96769419	OPFKETIKFLPONA-QECFJDBTSA-N	504.346	3.465	30	40	KGEB	
COC(=O)c1ccc(COc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)cc2)cc1	102981013	UYKLPQQETSNEMK-WPWMEQJKSA-N	554.581	3.427	30	40	KGEB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	118921692	HGJKGQUGPACAGO-WLNBTTKWSA-N	624.775	3.246	30	40	KGEB	
CC[C@H](C)C(=O)O[C@@H]1C[C@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@]3(O)[C@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@@]5(C)C[C@@]3(O)[C@](C)([C@H]5CC(=O)OC)[C@@]14O2	254127828	BUVRFGBECZFCRL-YZNKOADBSA-N	844.904	3.345	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	408943609	FWTSWZBYXHUNKU-WAQZCJMBSA-N	579.566	3.375	30	40	KGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317871	QLOZPSRMUSZABB-OAVRJRIGSA-N	542.420	3.144	30	40	KGEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1OC(C)=O	408761577	GWVHMLUFTHIMIT-QGMBQPNBSA-N	500.205	3.488	30	40	KGEB	
COCCCn1cc(C(=O)c2cc(OC)ccc2OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc(C#N)c1=O	3311397	VCLSTAPCHMLHDX-UHFFFAOYSA-N	535.509	3.350	30	40	KGEB	
C=CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1	8435300	FHKZSQREXWMNJI-ZUBIIHIGSA-N	534.528	3.367	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1	9349749	CZZRGUNEEMWUCI-JOCHJYFZSA-N	502.589	3.038	30	40	KGEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	102545702	DIFVEQSJKFFDFM-AYWGPLOBSA-N	582.506	3.388	30	40	KGEB	
COc1cc(/C=N\Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1cc(C)ccc1C	102984391	OYZCIKANZRLIDG-CFRMEGHHSA-N	534.572	3.081	30	40	KGEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	257388724	BPJPBLZKOVIJQD-GLLRWOBDSA-N	532.674	3.102	30	40	KGEB	endogenous,in-man
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC#N)c(OC)c4)c(=O)n32)cc1OCC	408946080	OUVFVSSYPXPXOJ-HYIDZWCSSA-N	675.501	3.331	30	40	KGEB	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1	504102474	OBMNJSNZOWALQB-DBJNBBLTSA-N	766.918	3.302	30	40	KGEB	biogenic
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@H]1O	514287933	HUNAACDRTNBBFO-JBAQQFLCSA-N	634.804	3.471	30	40	KGEB	biogenic,in-vitro
Cc1cccc(OCCOc2ccccc2/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1	8407729	JTXCOBJWOLKMIC-XHLNEMQHSA-N	518.618	3.362	30	40	KGEB	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cc(I)cc(I)c1O)[C@H]1C=C[C@H]2C12CC2	253573255	RFHJKLOEYKWAEX-LYBFFDRUSA-N	560.129	3.133	30	40	KGEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OCC#N	409195130	PMSGHBDIECOXTR-KQWNVCNZSA-N	522.583	3.499	30	40	KGEB	
CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)Nc2ccc(F)cc2)c(OC)c1	409373534	UPEKHGQXRRLZQU-AUEPDCJTSA-N	530.363	3.274	30	40	KGEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409409521	WAJCJEBVWSZLPM-TZHPCZLDSA-N	511.756	3.192	30	40	KGEB	
COc1ccc2cc([C@@H]3C4=C(C[C@@H](C)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)Nc4c3c(=O)n(C)c(=O)n4C)c(O)nc2c1	604404488	OODVGTBSAXGLAP-GTVCZVKJSA-N	661.067	3.452	30	40	KGEB	biogenic
COc1cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc(Br)c1O	12311877	CTGRRCCMMBPSNR-KEBDBYFISA-N	501.428	3.043	30	40	KGEB	
COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1OC	16739598	IZHBIJXEKLEEBC-XJGHBGDUSA-N	511.419	3.382	30	40	KGEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	56870881	IXQKXEUSCPEQRD-PJOXEZNNSA-N	558.712	3.499	30	40	KGEB	in-vitro
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	101316190	MLVRKVHKHVTSOH-OBVRQNTFSA-N	538.873	3.229	30	40	KGEB	
COc1ccc(CC/N=C2/SCCN2C(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1	3347177	KQLPHDBATZSWPC-XTQSDGFTSA-N	502.643	3.094	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCCCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5537088	XWZKHPDPRLNVIU-KFEALIJWSA-N	548.614	3.004	30	40	KGEB	
Cn1c(=O)c2c(nc(N/N=C/c3cc(Br)ccc3O)n2Cc2ccc(Cl)cc2)n(C)c1=O	9375209	MCPHCGOKUWPQGS-YSURURNPSA-N	517.771	3.050	30	40	KGEB	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(F)cc1	70700068	ABQHYRONIRKYIS-VOUNWXDJSA-N	581.681	3.387	30	40	KGEB	biogenic
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101308049	VUXGZNZAIOVORU-XZBHJBHXSA-N	525.004	3.143	30	40	KGEB	
CC(C)N(C(=O)C12C3[C@@H]4C5(C#N)C([C@@]41I)[C@@]2(I)[C@H]35)C(C)C	102918590	ZQAYMOXEXYPXDC-OZLOMQBNSA-N	508.141	3.009	30	40	KGEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C	102983693	BGJSRTAPTLPNSW-CYBMKAQISA-N	589.671	3.239	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408824314	GRZSFEUHLRNQNT-OWXSRONMSA-N	502.592	3.127	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1	408945456	HOJMQQWRWZBHMC-MEGFMSEWSA-N	578.578	3.165	30	40	KGEB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(C#N)cc2)c1	409378901	SCTCRGYWAUHZIW-DHIUTWEWSA-N	518.478	3.050	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2sc(C)c(C)c2c1=O	3316482	WYVTUIYDDFEYJG-UHFFFAOYSA-N	534.685	3.013	30	40	KGEB	
N=C(N)NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1	100257860	MMUPNFDLRJKKHE-HXUWFJFHSA-N	528.949	3.434	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC1=S	100763016	NNINHEUYLROROY-JCMHNJIXSA-N	547.662	3.133	30	40	KGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304734	PBRXBVSKSMRQSO-KGVKNWKDSA-N	575.709	3.441	30	40	KGEB	
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	118918895	PJDZVGORNGZUSW-WIYSEDPFSA-N	554.688	3.266	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I	408932471	CFIOEFCCILRIJI-KXERKJKRSA-N	644.487	3.432	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)ccc1O	409336946	RGULENPERYPKLV-ZDGAQAAHSA-N	520.607	3.250	30	40	KGEB	
C=CCn1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C(=O)OCC)c2nc3ccccc3nc21	3187091	DDDPCYMFUOZKPN-UHFFFAOYSA-N	507.572	3.450	30	40	KGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	101313835	MWWWFGGITUBCPR-ONLXDWTESA-N	504.583	3.329	30	40	KGEB	
c1ccc(B2OB(c3ccccc3CN3CCCC3)OB(c3ccccc3CN3CCCC3)O2)c(CN2CCCC2)c1	195760882	CNGSGFNUNSCOFR-UHFFFAOYSA-N	561.153	3.023	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2C)o1	408946939	IYKVJFTVFNMVND-PVHWHBEKSA-N	592.605	3.474	30	40	KGEB	
C#CCOc1c(I)cc(I)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408952312	NYMFOSYDYGBQEH-AJGOVQJNSA-N	774.350	3.428	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(O)c(Cl)c1	408958992	XUTGDIUSFDQHEJ-GSFXBFHASA-N	553.399	3.220	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8857754	BNLLJFJWRRTWBA-RUZDIDTESA-N	510.587	3.403	30	40	KGEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	102545714	DIFVEQSJKFFDFM-ZHHPLPSFSA-N	582.506	3.388	30	40	KGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1	102599907	RMZLRIMNVIILMD-IUKMQXEJSA-N	528.577	3.384	30	40	KGEB	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(I)cc(I)c1O)[C@H]1C=C[C@H]2C12CC2	253573254	RFHJKLOEYKWAEX-HMZXTIJYSA-N	560.129	3.133	30	40	KGEB	
Cc1cccc(OCCOc2cccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)c2)c1	8407718	DMTNJMKPYCCQHW-XHLNEMQHSA-N	518.618	3.362	30	40	KGEB	
COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)c1OC	8827934	ANJYQAFQHKRIOG-QHCPKHFHSA-N	522.554	3.369	30	40	KGEB	
COc1ccc(Nc2nc(N/N=C/c3cc(Br)c(O)c(OC)c3)nc(N3CCOCC3)n2)cc1	98001310	UJQCJABPPZMZRN-ZMOGYAJESA-N	530.383	3.383	30	40	KGEB	
C=CCOc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1I	103855698	FEEQAMFRVVOFGE-UHFFFAOYSA-N	568.174	3.059	30	40	KGEB	
CN(C)c1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OCC(N)=O)c1	1531162064	VSWHVNNFDWVLKN-ZRGSRPPYSA-N	500.397	3.269	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	9185853	XOILPAREYZROCZ-XXMKCSCWSA-N	519.623	3.048	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	97957953	ZFBBFGPHBLIFLV-SJJVXOANSA-N	532.618	3.216	30	40	KGEB	
CCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	97982151	LYJYNUBRJZXLRD-PQHDRGKASA-N	558.682	3.280	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c(O)c(OC)c1	102553192	PBCYLXGGZQHZLL-YDJIHCHBSA-N	534.359	3.393	30	40	KGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)ccc1O	102563752	UGVCHCGSYLRLKB-SBXHHDGASA-N	544.626	3.034	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCC	408939589	BKGVABZLRQZNKI-HMWBBYHBSA-N	621.485	3.377	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OC(C)=O	408957343	SSSJGOLATBQOIM-MTKLRTOUSA-N	778.338	3.342	30	40	KGEB	
COCCN(CCOC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O	67898897	XLGYGSNQFXFHTK-DQZWIMGWSA-N	513.679	3.237	30	40	KGEB	biogenic,in-vitro
CCCCOc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310585	MMAYYJCYSZCXMB-JGLUGSORSA-N	511.666	3.382	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	109268693	ZVBJYYOUSNHRQM-IBGZPJMESA-N	532.022	3.329	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918795	UBTSXEPZDNSQIV-AMCFJBRUSA-N	613.752	3.261	30	40	KGEB	
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)N[C@H](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1	150405492	KMHGOCJVRMQKTB-OWVMRFFZSA-N	654.713	3.353	30	40	KGEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222874127	WFQPDHABKRFHCC-FQEVSTJZSA-N	501.624	3.262	30	40	KGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	8859467	IWFCSJCTTCMNHT-OAQYLSRUSA-N	501.605	3.078	30	40	KGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc([N+](=O)[O-])cc1	9041634	SIQQLXAROQQMIW-IAMBOQNYSA-N	512.563	3.480	30	40	KGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	53319164	DCGLUYPJFLOAHD-OAQYLSRUSA-N	529.387	3.146	30	40	KGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102573945	FHSOGXYWTYWGAK-NPJIAGGLSA-N	528.577	3.384	30	40	KGEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(I)c(O)c(I)c1	226694992	IAAJMWNGHISLOM-AAJHTXGRSA-N	548.118	3.133	30	40	KGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=NNc2ccc(C)cc2)o1	409335436	WYSDFXCEXYRFPA-MSXFZWOLSA-N	501.463	3.227	30	40	KGEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)CN3C(=O)c4ccccc4C3=O)Nc3nc(C)cc(C)n3)c2c1	9427276	OUZUHTWRRGXJEE-UHFFFAOYSA-N	525.569	3.006	30	40	KGEB	
CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1	100541822	ASYRNRRACDCALV-SANMLTNESA-N	552.716	3.327	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	101162759	SKEPIVYGBUDMSP-HSZRJFAPSA-N	591.455	3.481	30	40	KGEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102710670	QBDXIVUUHTXYBQ-CZNAVJSXSA-N	522.598	3.391	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H](CC(=O)O)c1ccccc1	118920426	VHXRBFDBXXELMF-GOGHPHLPSA-N	621.727	3.263	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409096259	JIOLXASYBVKXNS-WOJGMQOQSA-N	545.333	3.152	30	40	KGEB	
CCCCOC(=O)[C@H]1C[C@H]2O[C@H]2C[C@@H]1C(=O)OCCCCOC(=O)[C@@H]1C[C@H]2O[C@H]2C[C@@H]1C(=O)OCCCC	4722289	DISLGZFUTHZWBU-BHXDCAKSSA-N	538.634	3.127	30	40	KGEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)ccc1O	32923244	VKCZYIGYLGCPKL-UUYOSTAYSA-N	515.328	3.274	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	205803637	RPGLULYNLDJCQX-SFQUDFHCSA-N	540.379	3.361	30	40	KGEB	
C#CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408567303	QWORDYZJNMSBHH-XFEAKLGESA-N	500.349	3.382	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccccc1OCC	408738734	NHYSSELMFFDBNO-FVIVVMBBSA-N	503.580	3.099	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408819870	YLIQEGKNALONIS-ZDQFFALBSA-N	520.582	3.348	30	40	KGEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408824241	GLLYHPNUPHUBEW-IVNHJSRESA-N	532.618	3.218	30	40	KGEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2	2122399	WMMCYLRLDZESML-RISWYLRJSA-N	532.618	3.216	30	40	KGEB	
CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(O)c(C#N)c(-c2cccc(OC)c2)n1	27570893	ARJBEMTUBHHCOY-UHFFFAOYSA-N	511.560	3.344	30	40	KGEB	
CCOC(=O)[C@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1	71134418	BDTJIBIRUJOLOJ-HNNXBMFYSA-N	502.976	3.184	30	40	KGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102931626	BQXQBNOWMHFUBY-UUALVTFQSA-N	546.624	3.342	30	40	KGEB	
CCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	102962575	CZDUNRVTLVVKRP-LRVSTDGRSA-N	504.634	3.316	30	40	KGEB	
CCOC(=O)[C@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409406018	PQYKZXVSLLERJM-GTZSGAPKSA-N	505.365	3.319	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	1531249391	APULJJBEVBJNLJ-CVKSISIWSA-N	513.392	3.231	30	40	KGEB	
COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	8897625	GEBFFQRTRJKEAW-SANMLTNESA-N	516.598	3.490	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20310430	SKNAOZVNPQPHQG-VWLOTQADSA-N	510.587	3.409	30	40	KGEB	
CCCCCCCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3c(C)cccn3c2=O)SC1=S	100906578	COYNSFBQIVGLKE-UZYVYHOESA-N	529.732	3.289	30	40	KGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102483525	NFHOGIJGFBWYAK-AYWGPLOBSA-N	505.527	3.184	30	40	KGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1	102874320	HJAFPXTZMCWKLH-ONQGDUAMSA-N	546.624	3.342	30	40	KGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC	408806847	BZEUYOOKGKDYHK-CXUHLZMHSA-N	514.288	3.434	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCc3nc(-c4ccccn4)no3)C(=O)C[C@H]1C)C2=O	1547138215	BQRWNJMTQHHYCJ-ZINBHQDNSA-N	538.944	3.010	30	40	KGEB	
C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc2ccccc2o1	102933547	XPLCBFHWSCDOTQ-OVVQPSECSA-N	543.671	3.001	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1	118919079	LRXUOKVWMAAERM-ZQSWSNPQSA-N	595.689	3.091	30	40	KGEB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	118921690	HGJKGQUGPACAGO-OJXSKHEWSA-N	624.775	3.246	30	40	KGEB	
COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409352849	XEYYCDRJTOIWNF-JTQLQIEISA-N	619.153	3.134	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(OC)c(OC)c1OC)C2=O	604404625	GHXZBCRWGPWGMC-KJAHGSAKSA-N	654.072	3.215	30	40	KGEB	biogenic
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	38140022	ZYGJKVSJOLBLBB-AREMUKBSSA-N	538.597	3.166	30	40	KGEB	
COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc2c1OCO2	40402936	LCJHAHVVYAVVPA-JUDWXZBOSA-N	510.539	3.165	30	40	KGEB	biogenic
O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3cc(I)ccc3O)nc(N3CCOCC3)n2)c1	100036591	MRUVAWKVWWHZSC-WSDLNYQXSA-N	562.328	3.116	30	40	KGEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCO3)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	101140869	NYGVWTQGEQLFLZ-UQQQWYQISA-N	535.597	3.435	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	101337565	NYAWSWQDDWHTFE-VWLOTQADSA-N	559.660	3.157	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccccc1F	102886570	XFULMVFRWUQFGM-AYWGPLOBSA-N	516.591	3.459	30	40	KGEB	
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C\c2cc(OC)c(OC)c(OC)c2)c(=O)n1-c1ccccc1	2233762	JWEKVRUKQMZDGW-HAEPWWAHSA-N	543.601	3.075	30	40	KGEB	
COc1cc([C@@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O	18198283	HZNAEIHVUVBCQG-VERVWZFWSA-N	523.502	3.342	30	40	KGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2C#N)C1	97963562	TZFOQUOMOOSIGA-UHFFFAOYSA-N	540.627	3.205	30	40	KGEB	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	118921693	HGJKGQUGPACAGO-YOLQIIHASA-N	624.775	3.246	30	40	KGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	9994132	RXNLJUHIISFAPZ-VWLOTQADSA-N	510.587	3.321	30	40	KGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1	102486466	UIWMHMIVZDSKOT-ZZIWUOEGSA-N	504.587	3.104	30	40	KGEB	
CCOc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)ccc1OCC(=O)N1CCOCC1	409205162	NYHRTCWJBIHLPB-COEJQBHMSA-N	560.659	3.110	30	40	KGEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2	2122394	WMMCYLRLDZESML-LMSRTUJASA-N	532.618	3.216	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCCCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5537090	XWZKHPDPRLNVIU-WJGLBBAVSA-N	548.614	3.004	30	40	KGEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1NC(=O)c1ccccc1	104255978	OHJDMCARBLDQHA-HQYJEEOUSA-N	539.606	3.353	30	40	KGEB	
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)c3c(F)cccc3F)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222411	HMNULINOUGTQAB-ISJTUHKJSA-N	517.598	3.229	30	40	KGEB	biogenic,in-vitro
CC(=O)OC[C@@H]1O[C@@H](n2c(-c3ccccc3)cc(-c3ccccc3)c(C#N)c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5808651	HTWBZYRZYRIZQI-WRPDIKACSA-N	602.596	3.310	30	40	KGEB	
C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](C(=O)C[N+](C)(C)C)C[C@@]12O	118921672	URSFWTKYUPPADT-CSYYCOCFSA-N	574.803	3.363	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Br)cc1	6079769	RWSPWPMIAGKSEU-FQEVSTJZSA-N	537.432	3.314	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	26690406	SHERYDHOTYZNHC-PROMMQSTSA-N	541.689	3.028	30	40	KGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Br)c1	102895293	OTNNOZHZMUGZSK-MRJHHRETSA-N	550.475	3.073	30	40	KGEB	
C/C(CC(=O)Nc1ccc(NC(=O)/C(C)=N\NS(=O)(=O)c2ccc(C)cc2)cc1)=N/NS(=O)(=O)c1ccc(C)cc1	104292176	BDZXUBWQVBLGJZ-LONJPSTNSA-N	598.707	3.279	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408927837	RZUQKMPQQIVVND-WHNPURCTSA-N	545.661	3.275	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OC	409282416	OMVJEULNXAJZFM-LBPRGKRZSA-N	503.309	3.452	30	40	KGEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	409290307	KYZVNSNXUCTNFJ-UHFFFAOYSA-N	555.429	3.324	30	40	KGEB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)N(c3ccccc3C)C(C)=C2C(C)=O)cc1	12463075	WNRFDOXKHBFHPO-JOCHJYFZSA-N	509.506	3.443	30	40	KGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccc(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	13627017	NVTNLJZKLBFXCY-VANUSSGQSA-N	509.653	3.390	30	40	KGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	29748976	PRXARFJABHKZIY-PKHCJMHPSA-N	545.636	3.221	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102864462	HVYORBNAZDAOCJ-AYWGPLOBSA-N	507.543	3.430	30	40	KGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)cc1	102895413	VZXNASMACCNPDX-IUKMQXEJSA-N	540.638	3.494	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(C)cc1	408824260	HQDXMVRERHTJSH-FQWPPLDYSA-N	503.580	3.018	30	40	KGEB	
C=CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408955802	QVGUWINHXMWEAY-SIJOXOPISA-N	650.470	3.377	30	40	KGEB	
C[C@H](Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)C(=O)O	409354181	ZQUTZNGZZBBOMQ-VIFPVBQESA-N	511.126	3.361	30	40	KGEB	
COc1ccc([C@H]2N(/C(CN3CCOCC3)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1	97961123	PJQCWEZXTLVVAZ-QPNXRCJGSA-N	612.774	3.437	30	40	KGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	102925239	SFQBNGIKVRHNMZ-NPJIAGGLSA-N	510.587	3.247	30	40	KGEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCC#N	408853886	ZCQDUWSNJLXPHF-CXUHLZMHSA-N	531.306	3.485	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OCC	408939581	BKGVABZLRQZNKI-ALUZHPLXSA-N	621.485	3.377	30	40	KGEB	
Cc1cc(C)nc(N/C(=N/C(=O)CN2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccc(F)cc23)n1	18077263	RRLYZBQEEXDJMZ-UHFFFAOYSA-N	513.533	3.137	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8857755	BNLLJFJWRRTWBA-VWLOTQADSA-N	510.587	3.403	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20219528	NPPHMFSDQBKXHT-RUZDIDTESA-N	504.587	3.342	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)cc1OC	100255007	AZXASKBGEKFQKS-QFIPXVFZSA-N	540.569	3.124	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccsc1	118920349	VKBOHJHIWYNRGG-GJKQOJKDSA-N	555.693	3.267	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(O)c4)c(=O)n32)cc1OCC	2121326	XHUBKLPCVBGMAL-RISWYLRJSA-N	550.633	3.476	30	40	KGEB	
O=[N+]([O-])c1cccc(/C=N/CCN2CCN(CC/N=C/c3cccc([N+](=O)[O-])c3O)C2c2cccc([N+](=O)[O-])c2O)c1O	43443335	XGIUKPGAMWNKBH-LPHFKDDMSA-N	593.553	3.382	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408768996	KTZGETSWWWIJIA-IZBTWGKQSA-N	598.475	3.480	30	40	KGEB	
COC(=O)COc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	409101685	QLICYPOAIAVTGL-FBCYGCLPSA-N	582.092	3.197	30	40	KGEB	
N#CCN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1	39404117	BIGHUNOCUURWAS-UHFFFAOYSA-N	504.386	3.387	30	40	KGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1	97951787	FHUHROHOIANBRZ-AREMUKBSSA-N	532.597	3.108	30	40	KGEB	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N/N=C2\CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5	242390306	AJPSBXJNFJCCBI-CXPPZJLVSA-N	650.776	3.275	30	40	KGEB	in-vitro
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408825997	SIDOSYMGLXCANJ-IVNHJSRESA-N	502.592	3.209	30	40	KGEB	
O=C(O)COc1c(Br)cc(I)cc1/C=N/Nc1ncccc1[N+](=O)[O-]	409094708	FLRJMSBWKBBAIZ-NGYBGAFCSA-N	521.065	3.266	30	40	KGEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(N)=O)c([N+](=O)[O-])c3)cc12	409279428	HMWSYFZFALXTHP-UHFFFAOYSA-N	513.466	3.473	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409357721	JPGXLYAVGUHBRD-FQEVSTJZSA-N	548.669	3.467	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@H]3c1cccc(O)c1)C2=O	604404670	QISYPVWJLAABFW-IKBQRWJCSA-N	508.918	3.199	30	40	KGEB	biogenic
CO[C@H]1OC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4933716	WQNROMUETAWROW-VNAWGFGGSA-N	616.557	3.339	30	40	KGEB	
C=CCn1c(CSc2nc(N)cc(N)n2)nnc1SCC(=O)Nc1sc(C)c(C)c1C(=O)OCC	6147789	WXGWRFDTVHDGSZ-UHFFFAOYSA-N	534.693	3.297	30	40	KGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9160596	AOQHGSNRWZXVEC-KWMCUTETSA-N	504.539	3.126	30	40	KGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	53319163	DCGLUYPJFLOAHD-NRFANRHFSA-N	529.387	3.146	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21	100874874	RDLORPDNOUZQHR-RFBIWTDZSA-N	556.691	3.098	30	40	KGEB	
Cc1ccc(S(=O)(=O)Oc2ccc([C@H]3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)cc2)cc1	2363580	UNCSMVRYFISXGP-QFIPXVFZSA-N	541.585	3.325	30	40	KGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	9994131	RXNLJUHIISFAPZ-RUZDIDTESA-N	510.587	3.321	30	40	KGEB	
CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1	100257803	QSOCCJLAMQOVPS-LQKURTRISA-N	611.637	3.250	30	40	KGEB	
COC(=O)[C@H](NC(=O)CCC(=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)c1ccccc1	118921995	DISFQMPWWPLXIG-SXWPAMNNSA-N	609.716	3.143	30	40	KGEB	
Cc1ccc(S(=O)(=O)Oc2c(Br)cc(/C=N/NC(N)=S)cc2Br)cc1	408754855	SISSZEWEEMPQNZ-UFWORHAWSA-N	507.229	3.455	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2\SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC	8396345	ZBWQQYOEKQUQDG-AHEVQNHNSA-N	503.314	3.462	30	40	KGEB	
COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)c1OC	8827933	ANJYQAFQHKRIOG-HSZRJFAPSA-N	522.554	3.369	30	40	KGEB	
COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1	8897302	DGVTWAVIJQNPSM-VWLOTQADSA-N	502.571	3.100	30	40	KGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)c1	9041772	SAYHCMSPMVOTMC-ZHHPLPSFSA-N	516.978	3.120	30	40	KGEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2OCC(=O)O)c([N+](=O)[O-])c1	12563681	VJJRKUBQYFZLJW-YDZHTSKRSA-N	500.489	3.314	30	40	KGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	101337550	KQIYMJNMYHMWDK-VWLOTQADSA-N	574.099	3.425	30	40	KGEB	
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	102982263	NGYSMOKASITWTQ-MFKUBSTISA-N	570.540	3.285	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1	118921272	SCUPMAUCQODUFY-BONFRUADSA-N	557.709	3.491	30	40	KGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1	409302104	FGKAYFQJEYWMBD-UHFFFAOYSA-N	641.260	3.200	30	40	KGEB	
CCOC(=O)[C@H](C#N)C(c1cc(I)cc(I)c1O)[C@H](C#N)C(=O)OCC	6547526	VEDZUARDCANIEL-ONXXMXGDSA-N	582.132	3.091	30	40	KGEB	
CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(C)c(C#N)c(=O)n2C)CC1	9461508	GUNYZETTZHDOHJ-ZHZULCJRSA-N	529.688	3.378	30	40	KGEB	
COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N\Nc4cccc5c(=O)[nH][nH]c(=O)c45)C3=O)n2)cc1	101483054	OIMKFBXEAAARBS-JJKYIXSRSA-N	582.558	3.476	30	40	KGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCCN1CCOCC1	102927799	WBSXSVJDUNGPQL-CJJGVWJISA-N	516.598	3.333	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)ccc4OCC#N)c(=O)n32)cc1OCC	408939067	HXACKKCCSORYEQ-BJYRUZDYSA-N	598.475	3.480	30	40	KGEB	
Cc1ccc(NC(=O)CO/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1S(=O)(=O)N1CCOCC1	97980111	UZYNRQSISQKPRB-CVKSISIWSA-N	532.022	3.153	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409080214	MZFRJYMYFJJETJ-XOYGFPHKSA-N	568.449	3.472	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccccc1)C2=O	524729176	HFQHDROEULSZKL-YAUIYPALSA-N	563.994	3.189	30	40	KGEB	biogenic
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	12682493	PELZAICSKDBLOO-AREMUKBSSA-N	503.584	3.224	30	40	KGEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)cc1	96306607	PKFKKBBJWFRXRJ-DHRITJCHSA-N	511.380	3.089	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1	100712637	ICHPBRNCIITGRO-MYXKAAJQSA-N	529.618	3.100	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316937	ANVRWMNTMHJMGT-OBQGFTMPSA-N	527.974	3.485	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C(F)(F)F)cc1	408948596	KTJXOKJUPJYZSO-MBXDQUSHSA-N	536.507	3.226	30	40	KGEB	
CS(=O)(=O)O[C@@H]1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1	5662687	MYQXMTLALZTTFT-SLQPCKNISA-N	548.617	3.178	30	40	KGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc3c(c(OC)c2OC)OCO3)c1	85412600	UBYRLEBJRSSBCA-OAQYLSRUSA-N	521.526	3.306	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	101287022	TVIFHFBBHWSDEW-NXLSWJSLSA-N	507.543	3.304	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C	102526818	KASJUVYYZTYPMF-IUKMQXEJSA-N	540.613	3.173	30	40	KGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	102532068	YZPIUBCNOCRXIL-NPJIAGGLSA-N	510.587	3.245	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	102895196	OUWHOJHUTHORPK-ZHHPLPSFSA-N	589.439	3.079	30	40	KGEB	
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1	103764039	WVDNHYOJCCBING-FNVGFWRISA-N	617.685	3.055	30	40	KGEB	
COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)cc1	118919123	CIMLWONNDDFZSY-AAXFWFPKSA-N	581.706	3.438	30	40	KGEB	
COc1c(/C=N/Nc2nc(=NCc3ccccc3)nc(N(C)C)[nH]2)cc(Br)cc1[N+](=O)[O-]	408718054	FXBUTJGGAQBBPV-FSJBWODESA-N	501.345	3.097	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCC#N)cc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409046855	LACWEGDXAWMNOM-FPDADZIKSA-N	700.564	3.422	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(OC)c1	409288833	JLGOLCXVVHHDMT-UHFFFAOYSA-N	599.223	3.471	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	409336273	NCUPRDLIDBEEHF-YXDQGSNCSA-N	548.617	3.360	30	40	KGEB	
C=C1C(=O)[C@@]23[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)C[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3OC(C)=O	8382462	YBAWMVOLVAQCKM-DQVZDNLGSA-N	518.603	3.322	30	40	KGEB	biogenic,in-vitro
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	15952861	IPPMSRRHYBBGOY-HFJWLAOPSA-N	522.598	3.328	30	40	KGEB	
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	97957921	CUSGXWDNCMFDIO-HPMPDSITSA-N	570.443	3.320	30	40	KGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c([N+](=O)[O-])c1	409306325	PWHVSCZWYNMSAO-UHFFFAOYSA-N	502.325	3.111	30	40	KGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(N)=O	409336274	RIFFABVNRKNPHY-UHFFFAOYSA-N	502.325	3.156	30	40	KGEB	
CCOC(=O)[C@@H]1CCCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4[C@@H]2CCC[C@H](C)[C@@H]2C)C1	37197381	DTDWXPNNZDAXHI-YIOZNXECSA-N	505.623	3.159	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C(C)C)cc1	102563883	KASBPHHHFZZOEJ-NPJIAGGLSA-N	542.654	3.289	30	40	KGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102860488	FVBIBZUHSOIOFD-NPJIAGGLSA-N	510.587	3.247	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC(=O)O)c(I)c1	408944425	GMIAQZSEQKZYEJ-PYAVKXPSSA-N	747.337	3.038	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCC#N)c(I)c1	408950169	MDESHZJHQXABHE-BGINGSEISA-N	775.338	3.319	30	40	KGEB	
CC(C)CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	97982146	XVQPBHGTTJUGOM-MCMRFMRISA-N	548.662	3.463	30	40	KGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1	408727568	UFUMRRHSVPWTBO-JGTYQCAFSA-N	504.564	3.092	30	40	KGEB	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O[C@@H]1C(=O)[C@]2(CC=C(C)C)O[C@@H]2[C@@H]2O[C@@H](C(C)(C)O)C[C@]12O	1772591568	FRVDGQOHPLJZGC-XTRFMKFSSA-N	642.654	3.255	30	40	KGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9312287	ZGMXJAZKDVKDDR-CJJGVWJISA-N	520.582	3.167	30	40	KGEB	
CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F	97945722	GTPXEVZDBOIXCI-QGZVFWFLSA-N	535.421	3.317	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)cc1OCC	100305838	CXHPHTJLKRLYPQ-ZSJKCPIUSA-N	548.617	3.491	30	40	KGEB	
C=C1C(=O)[C@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2OC(C)=O)[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	245238768	ARIWWMJEQPXFKH-PNKVURTKSA-N	518.603	3.321	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(F)cc2)cc1	27987947	BCQAOZOGJJPBKO-JOCHJYFZSA-N	504.580	3.471	30	40	KGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32508196	CQIXIQUORLIMEG-OOADYSHXSA-N	512.394	3.135	30	40	KGEB	
CC1(C)OC(=O)C(=NNc2ccccc2/N=C2\OC(C)(C)OC(=O)\C2=N/Nc2ccccc2[N+](=O)[O-])C(=O)O1	59662716	QIVANAKVNGJXPZ-PANVPWAQSA-N	538.473	3.006	30	40	KGEB	
O=C(COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1	1531384901	ORQHPWWFNFSQGM-OGLMXYFKSA-N	513.510	3.092	30	40	KGEB	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N/C=C1/C(=O)O[C@H](COC)[C@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@@]2(C)C(=O)CC[C@@H]12)C(=O)O	1772591602	HQJZHFXXBXIRPD-BVHNCBMVSA-N	706.789	3.277	30	40	KGEB	
COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)cc1	118919120	UNLZDYGLXLATKJ-XLZLPKKNSA-N	595.733	3.480	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408943127	FEGCJMCKLMNXAL-FHHGEURRSA-N	822.391	3.358	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409038912	PVBMJACERNLBRG-ZPVURNRZSA-N	592.670	3.314	30	40	KGEB	
Cc1cccc(/C=N/N=C2\NC(=O)[C@H](C)S2)c1OS(=O)(=O)c1ccc(I)cc1	3168358	XCAAKUQDUQALHO-QDBSGRMGSA-N	529.381	3.309	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](n2c(-c3ccc(C)cc3)cc(-c3ccco3)c(C#N)c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5808679	OJDBOPGTTSDXSZ-MYFOLEFESA-N	606.584	3.211	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	8438569	VOVXILJMVFYNBK-AQIZGWBQSA-N	550.633	3.258	30	40	KGEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	36638680	FFUQTTDCNYKDLA-SQWMMSNTSA-N	515.657	3.424	30	40	KGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1OC	102483518	NFHOGIJGFBWYAK-ZHHPLPSFSA-N	505.527	3.184	30	40	KGEB	
CSc1ncnc2c1ncn2CC(=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	118924732	OEKQHFGELGITAE-LMFOEHKESA-N	510.660	3.351	30	40	KGEB	
CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c(Br)cc1O	408958829	WVWDCJGPJUNYHD-STCKJLINSA-N	607.458	3.074	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409313671	PBIKUUOYWVFKKZ-UHFFFAOYSA-N	558.389	3.140	30	40	KGEB	
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1	604405182	MGVUYJZRQLTTPX-DGPUCJDLSA-N	624.046	3.206	30	40	KGEB	biogenic
C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C	253529613	HMSYAPGFKGSXAJ-MHKLCXEDSA-N	796.955	3.487	30	40	KGEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1	408949431	LNINRTNKDUJLRA-KAXLNUACSA-N	595.565	3.081	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OC)c(OCC)c1	408957134	SHRIENXPITUYJB-ALUZHPLXSA-N	668.485	3.219	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409031518	HCQDNWFSOUSREI-ZUCAMLDZSA-N	655.125	3.423	30	40	KGEB	
CN(C)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101300270	QMYLBPXPSUQCGJ-IZZBOOBQSA-N	558.726	3.490	30	40	KGEB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C\c3cccc(OCC#N)c3)c2=O)=N1	408927651	RCZRVZIJNRJDMM-ZDQFFALBSA-N	517.607	3.489	30	40	KGEB	
C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OC	408950709	MMRTZSIYSOLZAR-CQEDHVPFSA-N	582.654	3.343	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)ccc4OC)c(=O)n32)cc1	2189719	SRHJCLOFITYHMR-QKSFETHESA-N	520.607	3.380	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(OC)cc1	9411319	SGTMGYOVHKZYST-XMMPIXPASA-N	528.627	3.485	30	40	KGEB	
COc1cc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)ccc1OC(C)=O	22860770	DTXUZUBDIMDKBR-WPWMEQJKSA-N	526.615	3.245	30	40	KGEB	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)[C@H](OC(C)=O)C[C@@H]21	255970114	DSNIKOZTDZBWKD-IGIPAZBDSA-N	552.664	3.408	30	40	KGEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409108098	RTUOHFMZEHPQSU-ABBNRAPFSA-N	545.661	3.133	30	40	KGEB	
COc1cc([C@@H](CC(=O)N2CCN(CCO)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547211702	BQFMVKDUECBNBI-FIVVVAPZSA-N	645.105	3.117	30	40	KGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(OC)c1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	43732541	NVTNLJZKLBFXCY-RFLWCCGPSA-N	509.653	3.390	30	40	KGEB	
CC(C)[C@H](NC(=O)CCC(=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)C(=O)N[C@H](Cc1ccccc1)C(=O)O	150345003	JRBSQVCJFAEFQM-PJSWHEISSA-N	708.849	3.066	30	40	KGEB	
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@@H](O)C[C@]12C	257517931	PYBFXJMIKJNNAJ-PGOHBEAVSA-N	616.792	3.092	30	40	KGEB	biogenic,in-vitro
C=C(C)COc1c(OC)cccc1[C@@H](CC(N)=O)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O	524729145	FYSBNTWTZBNNSQ-ZRCGQRJVSA-N	561.635	3.097	30	40	KGEB	biogenic
COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(OC)cc1	12651719	JYPKAELMFPPPOJ-DEOSSOPVSA-N	529.593	3.441	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl	20265058	WJYQTISZUVOHIZ-QHCPKHFHSA-N	516.978	3.276	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(N(C)C)cc1)C(C(=O)OCC)=C(C)N=2	59418528	QEBGQGRKYHBENP-IVNHJSRESA-N	503.624	3.429	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1	102553201	PBCYLXGGZQHZLL-NHFXJNLRSA-N	534.359	3.393	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	408943569	FWTSWZBYXHUNKU-HLBKOFPLSA-N	579.566	3.375	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OCC)c(OC)c1	408948650	KVZZOHAQLAVRLV-RLWAIIQZSA-N	668.485	3.219	30	40	KGEB	
CCOc1ccc(-n2c(=O)/c(=C/c3ccc(OC(F)F)cc3)s/c2=C(/C#N)C(=O)N2CCCC2)cc1	3255333	KRBVKOOTWNQYCA-DZLBOJMASA-N	511.550	3.025	30	40	KGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	9425185	SRTQXXAWXKMJKQ-DEOSSOPVSA-N	505.527	3.427	30	40	KGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15837237	RLTQMTKFNLEVBY-CJAUYULYSA-N	520.582	3.097	30	40	KGEB	
C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)[C@H]2c2cccc([N+](=O)[O-])c2)CC1	31291792	QBTSPDQKRVMTRU-RUZDIDTESA-N	526.634	3.376	30	40	KGEB	in-man
CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	97982152	LYJYNUBRJZXLRD-WNMDNWPKSA-N	558.682	3.280	30	40	KGEB	
COCCCn1c(=O)/c(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2)s/c1=C(\C#N)C(=O)N1CCCC1	102929284	JVAUVAXQJMFDOW-BYTAOWBHSA-N	587.677	3.497	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccccc1OCC	408738733	NHYSSELMFFDBNO-FOOJEKODSA-N	503.580	3.099	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408906417	JFFQBDZBCOJDOA-GOOXQAOHSA-N	533.606	3.108	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC(=O)O)c(Br)c1	408945159	HIPVDPBSGFDLHC-KYZRTJLLSA-N	655.886	3.086	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C(=O)O)cc2)c1C	408946275	ILOGROXLMUYFCF-ZXRVEBJPSA-N	605.648	3.313	30	40	KGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1	409341763	FLQQKTCTYYOVGQ-UHFFFAOYSA-N	503.471	3.309	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	35104964	VWCZIAIGEMJRBO-FQEVSTJZSA-N	511.604	3.066	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	101337562	NYAWSWQDDWHTFE-RUZDIDTESA-N	559.660	3.157	30	40	KGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cc(OC)ccc1OC	8898839	PAGHKFSFEQAXQL-BUANBSPESA-N	513.591	3.199	30	40	KGEB	
O=C(OC[C@@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H]2OS(=O)(=O)O[C@H]12)c1ccccc1	85867090	SJZLATJRXACVKA-HUULLNBQSA-N	641.618	3.097	30	40	KGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317820	PGJGIVVFCDDKBN-ZWTLYLSISA-N	530.384	3.274	30	40	KGEB	
CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	102961139	LYJYNUBRJZXLRD-ZKZPFDSASA-N	558.682	3.280	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OC(C)=O)c(OCC)c1	408947337	JAGOYHGUVBIXSI-SIRAEACFSA-N	649.495	3.294	30	40	KGEB	
COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OCC(=O)O	409070092	ZNBBWPLRXQJMQA-UHFFFAOYSA-N	581.359	3.261	30	40	KGEB	
C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O[C@@H]5O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C	1534688770	OOMGWJIJFFWTJT-IAEWIRRRSA-N	907.104	3.248	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(OC)cc1	9412598	IZJUSASKKRAJRB-HSZRJFAPSA-N	514.600	3.095	30	40	KGEB	
CCOc1cc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc(Br)c1OCC	100937379	TZAZDQFIFVSCBY-URLSYDFGSA-N	549.465	3.103	30	40	KGEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)CSc3nnnn3-c3ccccc3)Nc3nc(C)cc(C)n3)c2c1	101311092	LKSOPLXQVZQXGZ-UHFFFAOYSA-N	556.656	3.478	30	40	KGEB	
COC(=O)c1ccc(COc2ccc(/C=N/Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])cc2OC)cc1	102983737	APPUKCUJRZPAHR-OGLMXYFKSA-N	584.607	3.436	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	109758530	JMJSIRFQVHXLPJ-LMSRTUJASA-N	547.633	3.496	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408769797	PBAXNAQRFKDAIG-FQWPPLDYSA-N	508.621	3.271	30	40	KGEB	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1OC(C)=O	70669805	OQFQIRJFROWFPR-HMMCHZDHSA-N	587.710	3.329	30	40	KGEB	biogenic
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409095143	HMMZBHLRZZDOBS-MKWGYRPRSA-N	546.649	3.023	30	40	KGEB	
C#CCOc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	524731940	PWTIBLUHVUPYDS-QUOLKZGZSA-N	618.042	3.201	30	40	KGEB	biogenic
CCOc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	9070664	QWVNDELAXBMOEZ-CZNAVJSXSA-N	516.598	3.333	30	40	KGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC(C)(C)C)c1cc(OC)c(OC)c(OC)c1	12490526	DILPQPLWDITPCF-OAQYLSRUSA-N	503.621	3.174	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1	20358482	FFSZYNNHGNDVHS-DEOSSOPVSA-N	504.587	3.260	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1	59418386	UAELIXOAKRBRAP-GJFKPFFXSA-N	520.607	3.380	30	40	KGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301553	GBTDXEDZKOOXSH-KOZIYSKTSA-N	517.673	3.394	30	40	KGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1	102865421	OENAJYCSUYYJHP-IUKMQXEJSA-N	510.587	3.247	30	40	KGEB	
COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)N1CCOCC1	409308924	ZIFLCISPLSBFCK-UHFFFAOYSA-N	594.260	3.358	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc3c(c1)n(C)c(=O)n3C)C2=O	524729682	DMEPDKMWANJWPN-YRQPMEPRSA-N	551.983	3.028	30	40	KGEB	biogenic
CCCCCCCCOC(=O)[C@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](O)c1ccccc1	8686164	BUJQWGJSJATKQK-CLJLJLNGSA-N	547.674	3.175	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@]23C(=O)N(CCC)c2ccccc23)cc1	24147869	QQECMCIVRRJEAR-PMERELPUSA-N	531.609	3.073	30	40	KGEB	
CNC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	263610408	WCGYROKEDWMGAI-BPEZRVLSSA-N	724.804	3.177	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC#N)c(I)c1	408939491	BFIFEPJDVFAWDN-RCBWWDFLSA-N	728.338	3.477	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cn(CC#N)c5ccccc45)c(=O)n32)cc1OCC	408956174	ZBDDVJZQXCMKNJ-HFMVAQMMSA-N	542.617	3.294	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O	53334956	FZXFSDIFIVBHEO-CMJOXMDJSA-N	573.440	3.397	30	40	KGEB	
CCOC(=O)[C@@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1	71134417	BDTJIBIRUJOLOJ-OAHLLOKOSA-N	502.976	3.184	30	40	KGEB	
Cc1c(Cl)cccc1NC(=O)CN1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1	100424460	AOCPVONLUDYIEO-UHFFFAOYSA-N	509.050	3.394	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc(Br)c1O	102866459	QJLQYXRWMKLTHY-JBCNATCCSA-N	547.402	3.308	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	105499708	FIHQDKHYNSWAOQ-FCYPAOMHSA-N	533.650	3.438	30	40	KGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Cl)=C\c1ccc([N+](=O)[O-])cc1)n2CCOc1ccccc1	4470036	SXAWYGOUGRRKIR-QEHIAQPESA-N	509.910	3.088	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3CC)cc2)sc2cc(S(N)(=O)=O)ccc21	100874876	VFHMGTMXNLMTEY-OCJQDMQDSA-N	548.712	3.231	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(I)c2)cc1OC	101317874	AOBJXGCHIPEGOT-JFHYSVCESA-N	572.446	3.153	30	40	KGEB	
Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@@H](OCc3ccccc3)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1	104230769	PQGZJCKXPUEOKU-VEYUFSJPSA-N	548.635	3.085	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(C(=O)O)c2)c1C	408939218	BAOFWWCSEZDVFC-HYUKBEJDSA-N	605.648	3.313	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OCC#N	408955326	QITKNJRGXQJPRD-FHCJZJPSSA-N	775.338	3.319	30	40	KGEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409401910	FSNLPDYYBLLLEK-UHFFFAOYSA-N	543.536	3.100	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5956362	DVTUVARBTBDACU-YZUYXXDVSA-N	572.592	3.094	30	40	KGEB	
CCCCCCCCOC(=O)[C@@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](O)c1ccccc1	8686169	BUJQWGJSJATKQK-UIOOFZCWSA-N	547.674	3.175	30	40	KGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837213	IYJFRNXUFWTJIH-NIYFSFCBSA-N	504.583	3.485	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1C	102879128	PKIFDGZZWHDTLB-COUQNMRISA-N	513.591	3.199	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	108228581	FVZAXJFWVOQTLT-IBGZPJMESA-N	546.447	3.429	30	40	KGEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@H]1CCCO1	112361585	ZDETUPQXGBVAGN-PBLSQTKMSA-N	530.672	3.385	30	40	KGEB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(C#N)cc2)c1	409378903	SCTCRGYWAUHZIW-PKTZIBPZSA-N	518.478	3.050	30	40	KGEB	
C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3	103140494	SYAAMRYSFFCTGO-GOSISDBHSA-N	622.773	3.021	30	40	KGEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533885	UBTSXEPZDNSQIV-BPOBPLTOSA-N	613.752	3.261	30	40	KGEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409316782	MKHXCXPPROBADR-UHFFFAOYSA-N	558.389	3.140	30	40	KGEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)o2)c1	12620390	BYXQYPWZRWFBOZ-UHFFFAOYSA-N	516.561	3.278	30	40	KGEB	
CCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	102961206	PEGNXSAPICOOSO-TYGLDRHGSA-N	516.645	3.078	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	105499705	FIHQDKHYNSWAOQ-KDSDTBODSA-N	533.650	3.438	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918822	OXVOAORBHZGQNY-FXFSJFDRSA-N	555.716	3.416	30	40	KGEB	
CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c(OCC)c1	408957338	SSQLSJVQQXXXNK-IGSAFADJSA-N	556.616	3.005	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCO)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547138502	MMSCZROOLGLURQ-JRJBARMQSA-N	573.982	3.103	30	40	KGEB	biogenic
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1C	102857854	LPJNGULNIRPDBI-COUQNMRISA-N	522.558	3.144	30	40	KGEB	
N#CN/C(=N\c1ccccc1)N(C#N)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	195752681	PJWNAHLMDJHMQV-UHFFFAOYSA-N	534.211	3.195	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	217337930	UBTSXEPZDNSQIV-RPOPJPQQSA-N	613.752	3.261	30	40	KGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(CC(=O)Nc2ccc(OCC)cc2)c1=O	2690280	YFLMHKZDIVSFJN-UHFFFAOYSA-N	512.566	3.317	30	40	KGEB	
N#Cc1c(SCC(=O)NCc2ccc3c(c2)OCO3)nsc1SCC(=O)NCc1ccc2c(c1)OCO2	97940244	GAIFCDNUOGOKCZ-UHFFFAOYSA-N	556.647	3.289	30	40	KGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	100595430	VSYMFEFKINBJLT-NPJIAGGLSA-N	508.571	3.001	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c1C	102860883	VUZUHRNRTWINNJ-UVDRRRQGSA-N	509.603	3.261	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c1C	102873437	KPEOLWIPEMPQMF-ZMESVYRVSA-N	504.381	3.164	30	40	KGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Br)cc2)C(=O)C(=O)N1CCN1CCOCC1	102875165	URESYTOIURUOKR-MRJHHRETSA-N	501.377	3.212	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O	102875306	SHVBYXGAEZLRCN-CJJGVWJISA-N	524.614	3.498	30	40	KGEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223225538	QNRHAWJQEDEXPL-NDEPHWFRSA-N	549.693	3.399	30	40	KGEB	
O=C(CSc1nnc2n(Cc3ccccc3)c3ccccc3n12)N=C1C=CC(=[S@](=O)(O)N2CCOCC2)C=C1	409416037	IJBVTVFUERQVAZ-UHFFFAOYSA-N	562.677	3.095	30	40	KGEB	
COc1ccc(C(=O)NCC(=O)O)cc1NC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1	604406357	QDIZNYMBTLWGMG-RYZVSIALSA-N	544.944	3.099	30	40	KGEB	biogenic
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	669662	QOOUHZZTYHVLBR-DLBLZJNESA-N	520.607	3.250	30	40	KGEB	
CC(=O)CCC(=O)O[C@@H]1[C@H](NOC(C)=O)[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]21	8497613	YYXWDGMDJRAKKB-WWJMMCNDSA-N	515.584	3.335	30	40	KGEB	
CN[C@@H](CC(C)C)C(=O)N[C@H](C(=O)CCCCCCC(=O)[C@H]([C@@H](OC(C)=O)[C@H](C)CC=O)N(C)C)C(C)C	77269952	DIZXHMGPGJSRNA-JBYBJSBYSA-N	539.758	3.327	30	40	KGEB	in-vitro
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cccc(OCC)c21	100910145	JSNPCUFVFJBDGI-SDORMZKBSA-N	513.641	3.274	30	40	KGEB	
CO[C@H]1[C@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H]1OC	101161465	PLTGBUPHJAKFMA-FLBNJKGLSA-N	558.672	3.334	30	40	KGEB	
CCCCCCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	102161691	RMZJQKWFKJLFSQ-MMXJFWRNSA-N	529.627	3.107	30	40	KGEB	biogenic
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	245228833	GPLKCVRXWFRPGQ-XJMOMXMISA-N	529.684	3.420	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OCC)c(OC)c1	408948647	KVZZOHAQLAVRLV-HMWBBYHBSA-N	668.485	3.219	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1c(C)n(C)c2ccccc12	408959173	YOWUEQMRVNNFRF-MDPDLIBWSA-N	535.601	3.007	30	40	KGEB	
CCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	16035329	PEGNXSAPICOOSO-JXDROGBKSA-N	516.645	3.078	30	40	KGEB	
CN1CCN(c2nc(N/N=C/c3cc(I)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1	49723245	RPBJMJLBJAAJOW-YDZHTSKRSA-N	575.371	3.031	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	97953024	MSRUINVEIIVIRO-XMMPIXPASA-N	535.553	3.349	30	40	KGEB	
C#CCOc1ccc(OC)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C(C(=O)OCC)=C(C)N=2	100158708	DYCSHJHQZQVBGD-XXMKCSCWSA-N	547.589	3.036	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311114	BNLMRDGTYFWMEQ-OBQGFTMPSA-N	527.974	3.485	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12	409294730	BPNLSLRSUYQTES-UHFFFAOYSA-N	522.403	3.417	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c1C	1451588	WVAOMKMXTFLHHB-QFIPXVFZSA-N	560.445	3.481	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1cccc(OC)c1OCC	2176883	AUHPHHJVTQOODC-FOOJEKODSA-N	533.606	3.108	30	40	KGEB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CCc3ccc(O)c(O)c3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	70692043	MZWMGBCUMIVPGY-SGOMGNINSA-N	539.669	3.424	30	40	KGEB	biogenic
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C	8987583	HAQNTHSZBGVTQQ-HSZRJFAPSA-N	513.591	3.355	30	40	KGEB	
COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)cc1	70706876	CIMLWONNDDFZSY-RUCHFCQVSA-N	581.706	3.438	30	40	KGEB	biogenic
COc1ccc2[nH]cc(CCN/C(=N\C(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)Nc3nc(C)cc(C)n3)c2c1	97961807	KJJHHNMVHVFZMU-SFHVURJKSA-N	539.596	3.395	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101311680	IDZKJWUGUXIZPV-HKKHXYRBSA-N	536.445	3.104	30	40	KGEB	
C#CCN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	408916935	JAKZXDYNBADWKM-UXBLZVDNSA-N	511.078	3.271	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC(=O)O)c(Br)c1	408945163	HIPVDPBSGFDLHC-PYAVKXPSSA-N	655.886	3.086	30	40	KGEB	
CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408958030	UVPXMSBFTKYYAB-WOEPFXTOSA-N	556.616	3.005	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409387317	IIPDDFMAWFJDBN-ZCCPQQFYSA-N	559.644	3.107	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1	9357067	GOIXTTBREZRLLD-NPJIAGGLSA-N	508.571	3.110	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1C	17147018	JMWGMYJLCVOWLJ-DEOSSOPVSA-N	510.587	3.321	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC(F)(F)F)cc2)cc1OC	101315745	RFXILHSPYHPWFF-CFOWBDCSSA-N	530.546	3.447	30	40	KGEB	
N#C/C(C(N)=O)=c1/s/c(=C/c2cn(-c3ccccc3)nc2-c2cccs2)c(=O)n1-c1ccc(Cl)cc1	102963674	RXEUAAIIWCWBNZ-YDUTXMGNSA-N	530.034	3.455	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCC)c([N+](=O)[O-])c1	408958955	XOMJVIMUEBGEKS-HNCLAJARSA-N	636.456	3.277	30	40	KGEB	
COC(=O)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(OC(C)=O)C(=O)COC(C)=O)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F	8789884	CTIBLZWMABUHFY-ORQBJAPNSA-N	504.551	3.220	30	40	KGEB	biogenic
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32506515	ZYNTYTKLQAWXON-VLWKVARASA-N	513.410	3.441	30	40	KGEB	
CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1	59514483	CXVYHKNOXCWBLM-TURZUDJPSA-N	517.590	3.372	30	40	KGEB	
NS(=O)(=O)c1ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	73298328	ZENVHWHAHYMLHK-UHFFFAOYSA-N	515.276	3.424	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC(F)(F)F)cc2)cc1OC	101315748	RFXILHSPYHPWFF-WMCBDBMJSA-N	530.546	3.447	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c1C	102520360	YEXDCHQNWKRLCR-IAMBOQNYSA-N	560.445	3.325	30	40	KGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102535641	BFRLFKNWHMBZJW-NXLSWJSLSA-N	505.527	3.184	30	40	KGEB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)N(c3ccc(C)cc3)C(C)=C2C(C)=O)cc1	12447755	ZMCYGCBEYWLNGL-JOCHJYFZSA-N	509.506	3.443	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1c(F)cccc1Cl	101090565	UUXCTATWOJLIJG-MUFRIFMGSA-N	558.014	3.371	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	102927952	HFINTVPUBQUVRT-MOBKVPTQSA-N	515.950	3.401	30	40	KGEB	
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)Nc1ccc(C#N)cc1	6141677	RFUMTYTXWQRTNL-MRXNPFEDSA-N	507.524	3.314	30	40	KGEB	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)[C@H](OC(C)=O)C[C@H]21	255970116	DSNIKOZTDZBWKD-OGQSQFAKSA-N	552.664	3.408	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCC	408948823	KXPYBVSIJMNICC-ALUZHPLXSA-N	668.485	3.219	30	40	KGEB	
CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1	9287550	FKOXKMFHUQTUJI-SVOCCOSCSA-N	512.547	3.348	30	40	KGEB	
O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1ccc([N+](=O)[O-])cc1Br	12625708	VHNKDSULHLMTNL-VMPITWQZSA-N	508.247	3.196	30	40	KGEB	
CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1	100541827	ASYRNRRACDCALV-AREMUKBSSA-N	552.716	3.327	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	409035625	JQVQGVJLVUJGEB-FSFYKJEYSA-N	622.696	3.192	30	40	KGEB	
CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=Nc1ccc(N2CCOCC2)cc1	409248667	HWGLOOFUNZRVPX-QHYWDVEYSA-N	536.654	3.385	30	40	KGEB	
CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCCCC3)[C@@H]2c2ccc(Cl)cc2)cc1	102861283	FGJOYUPUGBGRRB-ZHHPLPSFSA-N	532.062	3.498	30	40	KGEB	
CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409152851	KDSURIBDLFLXEL-NYWCVASISA-N	509.584	3.335	30	40	KGEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3cc([N+](=O)[O-])cc(Br)c3O)nc(N3CCOCC3)n2)cc1	8872883	SMOCZUWICOKVEJ-JJFYIABZSA-N	560.325	3.182	30	40	KGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	29748985	PRXARFJABHKZIY-PLTNMMHCSA-N	545.636	3.221	30	40	KGEB	
COC(=O)C1=C(N)n2c(s/c(=C\c3cc(Br)ccc3F)c2=O)=C(C#N)[C@@H]1c1cc(Br)ccc1F	100050853	FBKXWFAOJJVGJS-PNWYBZRESA-N	609.246	3.314	30	40	KGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	101100235	DSTRAIJUHDDDPH-AYWGPLOBSA-N	543.414	3.364	30	40	KGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O	409403733	AYGYQUKQSQGVKM-ZGAQPHEGSA-N	542.180	3.213	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	85907098	RBABBIFBGXJHEC-CRCNZRPJSA-N	532.634	3.076	30	40	KGEB	
CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(I)c1OCc1ccccc1C#N	409382271	MKPFFHADXKJIPI-KRWDZBQOSA-N	515.311	3.316	30	40	KGEB	
CN/C(=N\c1ccc(I)cc1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	8396564	QIQDVPGYTYFSJR-HNNXBMFYSA-N	509.325	3.262	30	40	KGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN2CCOCC2)c1	20263138	DBGJBGVOSUIVNU-HSZRJFAPSA-N	516.978	3.276	30	40	KGEB	
COc1c2c(cc3c1[C@H](C#CCOc1ccc(Cl)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O)N(C)CC3)OCO2	70672992	IPXDOYWEXUBDJG-FQEVSTJZSA-N	551.983	3.123	30	40	KGEB	biogenic
CCCCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OCCCCOC(=O)[C@H]1C[C@@H]2O[C@H]2C[C@H]1C(=O)OCCCC	100317887	DISLGZFUTHZWBU-MKQNOXKVSA-N	538.634	3.127	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1	102882254	HWYDXMGVOHWDFG-JBCNATCCSA-N	501.377	3.212	30	40	KGEB	
C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1[N+](=O)[O-]	408934844	DJKOEWQYFTWVGJ-JDQXFBDKSA-N	642.484	3.498	30	40	KGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409286519	QEVSITNXCJLWOR-UHFFFAOYSA-N	572.416	3.485	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12	409304631	KISJQVKMPRILFM-UHFFFAOYSA-N	508.376	3.163	30	40	KGEB	
CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O	1074827529	XJSFLOJWULLJQS-FUWXWCCGSA-N	828.006	3.013	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(N)=O)c([N+](=O)[O-])c1	1531317771	SVGRCDWLVQASHK-OPEKNORGSA-N	532.351	3.165	30	40	KGEB	
Oc1c(I)cc(I)cc1/C=N/n1c(S)nnc1-c1cccnc1	97939483	BWSOTVSUZPSCMK-CNHKJKLMSA-N	549.135	3.426	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2OC)cc1OC	101307593	RRTFQWJJZKIGIN-ORYFHMHCSA-N	511.021	3.210	30	40	KGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	102490110	UZIZUGNTJDITFC-KXCNXCNDSA-N	505.615	3.220	30	40	KGEB	
CC[C@H](C(=O)O)[C@H](CC)C(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118927443	PUDQFKIKBYEBIB-SLDFFAOWSA-N	530.658	3.492	30	40	KGEB	
Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1	150598433	QVWWMBYGGHBEEJ-PZMYXVABSA-N	798.932	3.301	30	40	KGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)S1	409089861	KPRBPXFGNXKJSJ-NVNXTCNLSA-N	528.377	3.269	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(N)=O	409308071	XCYBCVJVUFNLTQ-UHFFFAOYSA-N	538.196	3.239	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCc3nnc(-c4ccccc4O)o3)C(=O)C[C@H]1C)C2=O	1547139650	XBLIGIJMRPENBU-XGXVWPSSSA-N	553.955	3.321	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	33357378	QDMRNONJSCYPEJ-VTOVKPRRSA-N	532.571	3.233	30	40	KGEB	
Cc1cc(-c2nnc(S)n2/N=C/c2cc(I)cc(I)c2O)[nH]n1	97969224	GNWRZBDHGZDRNF-FZSIALSZSA-N	552.139	3.062	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1I	409123260	BEWBHERKGZEOQZ-XNTDXEJSSA-N	640.237	3.356	30	40	KGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	409126803	BQNAPQVWZNTBAE-UHFFFAOYSA-N	554.581	3.362	30	40	KGEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OCC#N	409199589	PGGDJDQMMONDOA-QJOMJCCJSA-N	506.584	3.373	30	40	KGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(N)=O	409322407	WPWCTWZXFQQCCG-LBPRGKRZSA-N	502.325	3.327	30	40	KGEB	
COc1ccc(-n2cnnn2)c(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c1	604404821	GTICLROVYVBFQS-YYUOZPCZSA-N	511.922	3.260	30	40	KGEB	biogenic
O=C(COc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)N1CCOCC1	1531384119	DVIHTYXNKAYSJC-OGLMXYFKSA-N	513.510	3.092	30	40	KGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	32505928	YKLMINCRCLJXQZ-IFGCWSJYSA-N	511.021	3.210	30	40	KGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	101069874	SBKQNYSXVYKUHS-ZHHPLPSFSA-N	543.414	3.364	30	40	KGEB	
C=CCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)OC)c(OC)c2)SC1=S	409338716	OWSKKEQFNIANNK-MDWZMJQESA-N	505.355	3.239	30	40	KGEB	
Cc1ccc(S(=O)(=O)n2cc(C#CCN3C(=O)c4ccccc4C3=O)c3c(O)nc(NC(=O)C(C)(C)C)nc32)cc1	642882608	RWAMJHICSKTDPB-UHFFFAOYSA-N	571.615	3.315	30	40	KGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(OC)c(OC)c(OC)c1	16735067	QOQFFGIKFUZGME-XMMPIXPASA-N	526.586	3.404	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20280739	FOWZQOJXHRXWRZ-XMMPIXPASA-N	525.602	3.117	30	40	KGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc2c(cc1Br)OCO2	35877280	FKMZTZBEAILYSW-ABCOOTEDSA-N	506.349	3.354	30	40	KGEB	
C#CCN1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409057034	OOPZYVWHPSNTPS-VZUCSPMQSA-N	522.114	3.187	30	40	KGEB	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1	604405007	ODOYDEALTOSLGT-YWZBUZFDSA-N	550.955	3.280	30	40	KGEB	biogenic
COc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc(OC)c1OC	18098433	NLWUWRBVKUTJEF-BGABXYSRSA-N	501.543	3.252	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	19938434	XPNWCTJDHBZSBG-DEOSSOPVSA-N	522.554	3.369	30	40	KGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(S(=O)(=O)N2CCCCC2)cc1	101337568	BDEMRNGYCBYPIA-SANMLTNESA-N	571.671	3.301	30	40	KGEB	
O=C(COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1	409405586	ORQHPWWFNFSQGM-UHFFFAOYSA-N	513.510	3.092	30	40	KGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20309030	HUAAXODUBCLDOV-JOCHJYFZSA-N	514.962	3.133	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@H]2c2cc(OC)c3c(c2)OCO3)cc1OC	85413429	ZVYFSFXADSBCOA-QHCPKHFHSA-N	510.543	3.115	30	40	KGEB	
CCOc1ccc(Br)cc1/C=N/N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408951993	NSDWDJILOYTTEM-JKUJXJLCSA-N	591.459	3.368	30	40	KGEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cccc1OC	408968902	CPNHUCVPBRVEOT-INZJWMLVSA-N	594.686	3.406	30	40	KGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	35877258	YBMWRHSFQAMSQZ-AJPKGMEUSA-N	508.365	3.339	30	40	KGEB	
C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	68602187	YOYFIXDRWBRSOW-DODCCXGYSA-N	576.639	3.007	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	53339044	BIENUTFXEKKYRR-HSZRJFAPSA-N	589.439	3.235	30	40	KGEB	
COc1ccc(/C=N\N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)c(C(=O)O)c1OC	100848683	KTCBRFIAUWXXAX-VEKQOBIDSA-N	535.376	3.115	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1cccs1	408769740	OGLNDOFDXWOAPK-SQWSFHKJSA-N	500.001	3.416	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408834454	WCRIZHSIUNUCMZ-OCEWKHMESA-N	547.633	3.496	30	40	KGEB	
CO[C@H]1OC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4933717	WQNROMUETAWROW-LUFNOOMBSA-N	616.557	3.339	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)cc1	20442211	KBLOOLGLPOVNFH-RUZDIDTESA-N	508.571	3.179	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	32507720	BVCKACAHFGCYKD-UICPANBMSA-N	511.021	3.210	30	40	KGEB	
COc1ccc(C(=O)/C(=C(/S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[n+]2ccc(N(C)C)cc2)cc1	97981946	ZOCWVEDGWMOSAI-UHFFFAOYSA-O	555.702	3.121	30	40	KGEB	
O=C1C(=O)N(c2ccc(Cl)cc2)C(=O)/C(=N/c2cccc3c(=O)[nH][nH]c(=O)c23)[C@@H]1c1nc2ccccc2o1	102965143	HUQMAAHBZYHQEZ-KXCSAJJKSA-N	527.880	3.010	30	40	KGEB	
CN1C(=O)/C(=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccc(S(=O)(=O)N(C)C)c2)c2ccccc21	108413399	ZGPIPISJRSEVAD-LDOSNJLXSA-N	588.671	3.259	30	40	KGEB	
CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(=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	150409352	GEPVYZLJMBJGPO-RJSYASCQSA-N	653.769	3.109	30	40	KGEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC	408942417	QTEUTXFKCVRUHF-OQLLNIDSSA-N	501.289	3.387	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1	409295791	GDIYVBCWPSXGBU-LBPRGKRZSA-N	503.309	3.452	30	40	KGEB	
COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc(Br)c1O	101035973	CNWJUIGVVHXTAO-KIBLKLHPSA-N	547.797	3.058	30	40	KGEB	
CN1[C@H]2C[C@H](OC(=O)[C@@]3(c4ccccc4)CC[C@@H](C(=O)O[C@@H]4C[C@H]5[C@@H]6O[C@@H]6[C@@H](C4)N5C)c4ccccc43)C[C@@H]1[C@H]1O[C@@H]21	252693554	DZKBRKKSFHBYIN-IJKVADSESA-N	570.686	3.161	30	40	KGEB	biogenic
C#CCOc1ccc2ccccc2c1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408940270	BUFMPYLCMVOJRD-BEBFARHPSA-N	572.618	3.372	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@H](n2c(-c3ccc(C)cc3)cc(-c3ccco3)c(C#N)c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5808678	OJDBOPGTTSDXSZ-ANAWQLKTSA-N	606.584	3.211	30	40	KGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1	8892475	YCKZVTDBXYTOAS-VWLOTQADSA-N	510.587	3.403	30	40	KGEB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)COC(=O)COc2ccccc2C#N)c1	12550920	ABPXEXJDJFUGKT-UHFFFAOYSA-N	523.567	3.343	30	40	KGEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	32502677	WRMJJZIVZMIRBT-SJPQPCSQSA-N	513.685	3.394	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C	97955008	TWGVGLYJQIRCPO-HSZRJFAPSA-N	543.617	3.364	30	40	KGEB	
COc1ccc(S(=O)(=O)O)cc1/N=N/C(=N/Nc1cc(S(=O)(=O)O)ccc1OC)C(=O)Nc1ccccc1	104267051	FKFFIBHARVZJSX-JIFSVQRTSA-N	563.570	3.345	30	40	KGEB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	105752651	DKZWZAFHIIZIJT-UCMJAKSHSA-N	505.550	3.370	30	40	KGEB	
C=C1C(=O)[C@@]23[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	245241181	YOYFIXDRWBRSOW-ULHVNSTKSA-N	576.639	3.007	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(OC)cc4[N+](=O)[O-])c(=O)n32)cc1	408852935	ONYIWCAOLJJLCR-CBYYHRJHSA-N	565.604	3.289	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(C(=O)OC)c2)c1C	408948808	KWVRCQIUPHPCCB-QPFMNXPFSA-N	619.675	3.401	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409097817	OPMFRPPDKQQDNK-QTTRZTASSA-N	576.675	3.032	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409399405	ICINHTXNMNORMT-DHDCSXOGSA-N	538.294	3.337	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1C	8905484	WKNPADFRNKSFHQ-HSZRJFAPSA-N	513.566	3.248	30	40	KGEB	
CC(C)[C@H](NC(=O)CCC(=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)C(=O)N[C@@H](C(=O)O)c1ccccc1	150344792	CZYFGJSZHBPKMW-XKKBGVHJSA-N	694.822	3.196	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408823558	GAZFOPOJUAFRGP-FOOJEKODSA-N	503.580	3.099	30	40	KGEB	
CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408958281	VKKPCGQBQJDFSA-JKUJXJLCSA-N	591.459	3.368	30	40	KGEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC#N)c(I)c3)c2=O)=N1	409036057	RGTINBFHIAJIFX-FBHQFGEZSA-N	585.423	3.305	30	40	KGEB	
Cc1cc(C)n(NC(=O)CCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)c(=O)c1C#N	101002164	GSDPQBKZAXVHOQ-YVLHZVERSA-N	517.430	3.461	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	101287137	PJDMOQIWSVIHCL-IUKMQXEJSA-N	508.571	3.023	30	40	KGEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1Cl	103008266	OCMJHLGZAXTWJW-UHFFFAOYSA-N	538.022	3.438	30	40	KGEB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccco2)C(C(C)=O)=C(C)N=3)ccc1OCC(=O)Nc1ccccc1	97959936	UKYPEBPLAFLXJO-JYXZFHPPSA-N	543.601	3.443	30	40	KGEB	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@H]3[C@](C)(O)[C@H](OC(C)=O)C[C@@H]21	255970115	DSNIKOZTDZBWKD-NBGSAVLYSA-N	552.664	3.408	30	40	KGEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	409291788	DMWVRJMIAPLJSB-UHFFFAOYSA-N	558.389	3.310	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)N1CCOCC1	409334415	LJHNJMPQIGMXAJ-UHFFFAOYSA-N	543.418	3.240	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1C	8837516	ANURTICUQCQNEB-JOCHJYFZSA-N	515.994	3.372	30	40	KGEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	12660445	SHERYDHOTYZNHC-RPMVVWRVSA-N	541.689	3.028	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc(Br)c1O	102885578	TXNOKYLXIYATFB-CGOGNACUSA-N	531.403	3.470	30	40	KGEB	
CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)CCC(=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)C(C)C	150409320	BXYCHALWKHBQHG-BJTWEDTHSA-N	752.902	3.250	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409095149	HMMZBHLRZZDOBS-OCEWKHMESA-N	546.649	3.023	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408936731	PRQXEGPSQKYGQT-MJRUJHQZSA-N	550.633	3.389	30	40	KGEB	
N#CCOc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I	409399538	JLCXHIAGXWNUPV-JYRVWZFOSA-N	571.112	3.260	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(OC)cc4OC)c(=O)n32)cc1	2049375	VZGVNZLFGPIYBQ-LMSRTUJASA-N	550.633	3.389	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	13785921	YIOYFMMKDUAMKW-QKSFETHESA-N	518.591	3.288	30	40	KGEB	
N#Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)s3)c(N)n2)c1	45925182	PNSPCBWNAQZABG-UHFFFAOYSA-N	510.420	3.318	30	40	KGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)O	409348788	SVKICCUNODMNLT-UHFFFAOYSA-N	541.152	3.371	30	40	KGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2OCC(=O)O)cc(OC)c1OC	18198108	PLDXWSURYCYFNE-SHACYNPGSA-N	506.515	3.183	30	40	KGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c1	59418460	RVUXJZBIZMGORV-LWUPDDLQSA-N	520.607	3.380	30	40	KGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	101337518	IVCNAWZBYNLOHK-SANMLTNESA-N	553.681	3.080	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(O)c(OC)c1	102892041	KKFDRAVMLYSMKA-NXLSWJSLSA-N	544.626	3.034	30	40	KGEB	
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O	257198658	FPIVCKLVSVCJHW-BLWBCMKWSA-N	590.710	3.004	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC(=O)OC)c(Br)c1	408952934	OIFUCNCPELRWCD-GRLLSRNWSA-N	714.364	3.284	30	40	KGEB	
C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1I	409233403	VWUVQEZVAVFALB-SFQUDFHCSA-N	533.322	3.396	30	40	KGEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O	409283018	IFEUOKNWSOSODN-UHFFFAOYSA-N	505.281	3.120	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc(OC)c(OC)c(OC)c1)C2=O	524729696	FGTZNLNLDSXGLN-VOZGCOFFSA-N	654.072	3.215	30	40	KGEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3O)[C@@]23C(=O)N2C(=C3C(N)=O)[C@]3(C=C(C)C(=O)C=C3C)CC2(C)C)cc1	604403952	FOLXTYCHBRLBCX-NOCHOARKSA-N	609.635	3.407	30	40	KGEB	biogenic
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	2130896	CRHSQDHXTUIYLY-UXNDHCAVSA-N	545.673	3.367	30	40	KGEB	biogenic
CCOc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1OCC	8836093	OUTFJXCQGLRLCJ-OAQYLSRUSA-N	502.619	3.145	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(OCC)cc4)nn3c2=O)c2cc(Br)ccc21	16732732	KULGDLDULAMGQG-HNENSFHCSA-N	509.385	3.430	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2C)o1	408942978	DYKXGEPXDRVVPH-FJZWTQSASA-N	592.605	3.474	30	40	KGEB	
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@H]12	4235548	XFKICQTYWLHEFG-WREZULKGSA-N	521.551	3.412	30	40	KGEB	biogenic,in-vitro
COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20309018	PLDVUZQLKJBISS-QHCPKHFHSA-N	516.978	3.363	30	40	KGEB	
CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c(Br)cc1O	408958827	WVWDCJGPJUNYHD-FBPNJDHYSA-N	607.458	3.074	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(Br)cc1	408974724	CKUHYVYPRGQJBJ-OGLMXYFKSA-N	584.475	3.341	30	40	KGEB	
CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OC	409051509	DNMDRDKFIWNUCQ-ZHZULCJRSA-N	511.552	3.499	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	19997831	PALINOPYIZMSII-OAQYLSRUSA-N	501.377	3.368	30	40	KGEB	
COc1ccc(C(=O)O[C@@H]2[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H](OS(=O)(=O)c3ccc(C)cc3)CO[C@H]2OC)cc1	104066557	NLPDRTDQJBQEIA-IYUNARRTSA-N	606.671	3.388	30	40	KGEB	
C=CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408955800	QVGUWINHXMWEAY-LAEJIHLVSA-N	650.470	3.377	30	40	KGEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cccc1OC	409034759	OJDPYPYDVPRPKQ-DBLMTGOPSA-N	622.696	3.322	30	40	KGEB	
C=C1[C@H](OC(C)=O)[C@@H](OC(=O)[C@@H](C)CC)C(=O)C(C)(C)C=C[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O	958317923	KLSSFMQBLMDBRQ-RUPFIVDFSA-N	692.755	3.310	30	40	KGEB	
O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	97979252	OWLZISFPULKFEL-UHFFFAOYSA-N	598.703	3.211	30	40	KGEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(I)cc2)c(O)c([N+](=O)[O-])c1	100066544	AAOSIPOFJYZMDN-FBCYGCLPSA-N	563.228	3.329	30	40	KGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	101293860	JTJUYQMEWIZJIP-CJJGVWJISA-N	522.598	3.413	30	40	KGEB	
Cc1ccccc1OC[C@H](O)Cn1c(N/N=C/C(Br)=C\c2ccccc2)nc2c1c(O)nc(=O)n2C	102561752	YJPLOAQATHWVFQ-PMZNKOJZSA-N	553.417	3.418	30	40	KGEB	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O	253499450	HGJKGQUGPACAGO-TUVHZGBISA-N	624.775	3.246	30	40	KGEB	biogenic
CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408957652	UBMPYIXZYJPFAP-JKUJXJLCSA-N	638.459	3.210	30	40	KGEB	
C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)[C@@H](OC(=O)C[N+](C)(C)C)C[C@]12O	504213808	MBTJGMMOEIFQDX-CRSLJUHVSA-N	590.802	3.089	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=c3\s/c(=C(\C#N)C(=O)C(C)(C)C)n(C[C@H]4CCCO4)c3=O)o2)cc1	585139623	KSFHIWYFOKOBMW-XEWXNKBCSA-N	597.759	3.498	30	40	KGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32506511	ZYNTYTKLQAWXON-RLKXQLGISA-N	513.410	3.441	30	40	KGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1	101101229	OYSKWYIOWQLOCM-HFEWCJDKSA-N	525.403	3.159	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	103788140	IFJGBMBQAZSPAS-LMSRTUJASA-N	572.643	3.302	30	40	KGEB	
C#CCn1c(C)c(/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408949740	LUHPWQWVJMIHNU-GFGQXTMDSA-N	559.623	3.103	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409387430	IPCOCQWMBDHRCP-ZHHPLPSFSA-N	594.487	3.472	30	40	KGEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)OC(C)C	409401332	WZGQZDRWGRJGIS-ODLFYWEKSA-N	512.515	3.227	30	40	KGEB	
C=CCN(CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C)CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C	13117214	AZGGYWKPFQLDTO-UHFFFAOYSA-N	501.496	3.202	30	40	KGEB	
CCOC(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](C(=O)OCC)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@]1(C)O	100239180	ALZXELPWRDIKOR-SCSZCGTBSA-N	534.606	3.066	30	40	KGEB	
CC[C@H](C)NC(=O)CCC(=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	118919116	MIJFYFCMXLDURB-PZCTWQSASA-N	517.663	3.027	30	40	KGEB	
COC(=O)C[C@@H](c1cccc(Oc2ncccn2)c1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804436	WJZKLTXVIBOAPZ-OFXNXBLFSA-N	503.511	3.418	30	40	KGEB	
CO[C@H]1[C@H](O)[C@@H](O[C@@H]2CC[C@]3(C)[C@@H](CC[C@]45O[C@]46CC=C(C4=CC(=O)OC4)[C@]6(C)CC[C@@H]35)C2)O[C@@H](C)[C@H]1O	1082884047	VCVUOYGJEFVXDV-BICBSZBLSA-N	530.658	3.191	30	40	KGEB	biogenic
N#Cc1nn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c2nc[nH]c(=O)c12	5544742	HVJIZKAPCMQVIJ-UEQJIGKFSA-N	605.563	3.197	30	40	KGEB	
O=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1	6143043	FWUSBTITJXQIFJ-FJEPWZHXSA-N	538.549	3.315	30	40	KGEB	
Cc1ccccc1OCCOc1ccccc1/C=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1	8407733	JTFXKZWBZATZDX-XHLNEMQHSA-N	518.618	3.362	30	40	KGEB	
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)c(OC)c1	22827135	HFJANMDMQRXKCD-ATVREWEFSA-N	503.577	3.236	30	40	KGEB	
C#CCCCC(=O)O[C@H](C(=O)c1ccccc1)c1cccc(OCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)c1	230492403	KFKYTMUGBNTGFC-CAFYZJSESA-N	736.888	3.328	30	40	KGEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409125458	FOVASZVWOCDRIQ-GZTJUZNOSA-N	533.322	3.396	30	40	KGEB	
CCOC(=O)COc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br	409407207	LTOLKTJKEDXCJT-KUDNYVPYSA-N	556.207	3.303	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC	8441423	QRPPQTRHDSWEFR-SBUREZEXSA-N	511.527	3.241	30	40	KGEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309857	CLUPYAVQTZMIAL-MUDCDWQCSA-N	533.716	3.408	30	40	KGEB	
C=C1C(=O)[C@]23[C@H](OC(C)=O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3OC(C)=O	245238769	ARIWWMJEQPXFKH-UKAAXKRCSA-N	518.603	3.321	30	40	KGEB	
CCOC(=O)COc1c(I)cc(I)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408946900	IXKHGIWWCIWMHF-BYBGFGDRSA-N	822.391	3.358	30	40	KGEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(OC)c3OCC#N)c2=O)=N1	409033242	OGFBPVGEPKLOGB-IMEWXKHHSA-N	615.449	3.314	30	40	KGEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	409347971	PIEAPYBTPZRZPN-UHFFFAOYSA-N	509.588	3.310	30	40	KGEB	
CC(C)(C)OC(=O)NCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21	1857791855	GYLXPPCIPNVSKS-UHFFFAOYSA-N	535.641	3.387	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4OC)c(=O)n32)cc1	8445296	UDVOSVLOOASNGN-GOOXQAOHSA-N	550.633	3.389	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918794	UBTSXEPZDNSQIV-FCHOKLSHSA-N	613.752	3.261	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245228691	CLUPYAVQTZMIAL-QWJZAFIXSA-N	533.716	3.408	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)ccc1O	408809454	GWRNSAOZBGTHJS-DBXPASCUSA-N	552.612	3.490	30	40	KGEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(OCC#N)cc3Br)c2=O)=N1	409033513	LXQQNOCTAFRKNO-VZIOXZNFSA-N	568.449	3.472	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n32)cc1	2049329	LFTWADBSZHWBER-ZDQFFALBSA-N	518.591	3.288	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	32639207	GCAZBTNEQYZPGV-AFSIVLORSA-N	523.555	3.101	30	40	KGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@@H]2c2cc(OC)c3c(c2OC)OCO3)c1	85413173	BOZMGBNZJDMJHF-OAQYLSRUSA-N	510.543	3.115	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	408941237	CNNWLXQHTWGJDQ-ZPGVZFHDSA-N	579.566	3.375	30	40	KGEB	
C[C@H]1C[C@@H](C)C[C@]2(C)[C@H]1[C@@H]1Oc3ccc(cc3)C[C@@]3(O)C[C@@]4(C[C@H](O)O[C@]5(C)[C@@H](C4=O)[C@@H]1[C@H]2[C@@]1(C)O[C@H]51)C(=O)N3O	1772591311	RVJXTCXSOXHMSP-LXGWZTBASA-N	567.679	3.075	30	40	KGEB	
Cc1ccccc1OCCOc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	8407714	CMDIVJUWNNLZTI-XHLNEMQHSA-N	518.618	3.362	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312817	PYNRNIQHJCGHTO-GWOLBTMJSA-N	575.709	3.441	30	40	KGEB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1NC(=O)c1ccccc1	104255985	OHJDMCARBLDQHA-KLPWJXDZSA-N	539.606	3.353	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(C(=O)OC)cc2)o1	408939302	BCFUXFVYKQJRAZ-AYUSUKFDSA-N	592.605	3.254	30	40	KGEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCCN4CCOCC4)c(=N)c32)cc1OC	2404030	UDKRFQIPMORHAR-HSZRJFAPSA-N	508.619	3.270	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Br)c1OC(=O)c1ccc(C)cc1	8872350	RAPGYKQTYYJOSP-STBIYBPSSA-N	612.485	3.290	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c(O)c(OC)c1	9424602	WOZMRDGYPDGCCS-LJQANCHMSA-N	520.332	3.159	30	40	KGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20309028	HUAAXODUBCLDOV-QFIPXVFZSA-N	514.962	3.133	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	97939682	PDQVVNCQRZRKFZ-OACQNMCBSA-N	534.587	3.218	30	40	KGEB	
CN1/C(=C\C=N\NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C(C)(C)c2ccccc21	108906246	RCBXAQVMNKBGDK-IIYWFPCDSA-N	584.768	3.128	30	40	KGEB	
C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O[C@@H]5O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	1534688772	OOMGWJIJFFWTJT-NOTORGDQSA-N	907.104	3.248	30	40	KGEB	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2	1857775735	RAFHKEAPVIWLJC-KEONBZAJSA-N	753.798	3.174	30	40	KGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OCC(=O)O)cc2)cc(OC)c1OC	18198099	HKDHSABXHHEMBH-OWJWWREXSA-N	506.515	3.183	30	40	KGEB	
CCCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21	102570421	HEPBTCRKOPDCSA-PWBNPAGMSA-N	506.555	3.217	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	106321179	FJACPBABJQDOJZ-LJQANCHMSA-N	546.993	3.229	30	40	KGEB	
CC[C@H](C)C(=O)O[C@@H]1C[C@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@]3(O)[C@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@@]5(C)C[C@@]3(O)[C@](C)([C@H]5CC(=O)OC)[C@]14O2	254127826	BUVRFGBECZFCRL-RNSSCBHLSA-N	844.904	3.345	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	20192178	YIGCZLNAFMMSSX-HSZRJFAPSA-N	512.559	3.014	30	40	KGEB	
COc1c([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc2c(c1OC)OCO2	100255738	NEDNVSZUOIBOLL-QFIPXVFZSA-N	549.536	3.069	30	40	KGEB	
O=[N+]([O-])c1ccc(N/N=C\c2cc(I)c(O)c(I)c2)nc1	408751427	ZGUIJEHQCSFJBP-BNCCVWRVSA-N	510.029	3.351	30	40	KGEB	
Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)c(I)c3)C2=O)c1	408779605	ZHOJTPGHUOTOLQ-MHWRWJLKSA-N	501.280	3.477	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O	409337660	XFBPVHQJKQXLHD-OWXSRONMSA-N	503.624	3.298	30	40	KGEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)C(F)(F)F)C[C@@]21C	1701687	BAPGIVXYIWMZIY-PAFDXDHHSA-N	500.510	3.466	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1OCC	2121268	YFYGHHDUMCXRFS-RISWYLRJSA-N	580.659	3.485	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5956269	DFGKYLMAHIRMKP-CZKMGZLKSA-N	588.591	3.116	30	40	KGEB	
Cc1ccc(S(=O)(=O)/N=C(/CN2CCCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2C(C)C)cc1	19943448	KMNWSDJBTPCWOF-ULWNEYHBSA-N	518.705	3.167	30	40	KGEB	
C#CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408938237	HKUOQLQSTAVIJZ-JIOFHBDDSA-N	553.036	3.481	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409033469	FGPMTXGIFKLDET-SFKHYTNKSA-N	622.696	3.322	30	40	KGEB	
C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OCC)c(OCC)c2)C1=O	409050495	WMROIKISSUVWBZ-XNTDXEJSSA-N	515.325	3.301	30	40	KGEB	
CN[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=C[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C	1777699020	ANHBJISROJTYCJ-VLUFCZTBSA-N	650.169	3.276	30	40	KGEB	
COc1cc(/C=N/Nc2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)cc(OC)c1OC	1283150	HXJBTZAMKYAEML-LUOAPIJWSA-N	547.399	3.261	30	40	KGEB	
CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1	100820057	GIRILNLRUOHBJB-UHFFFAOYSA-N	530.606	3.036	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)c(C)c1	102525722	JMOQDSGFASROCI-IUKMQXEJSA-N	510.587	3.165	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	408920032	GLNFGDHGTOOPRR-GTWFGUSFSA-N	532.618	3.218	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc2ccccc12	408956598	RNWYXYWCNUTDOV-AXIWFGRTSA-N	518.570	3.360	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC)c(OC)c1	408959359	ZKKIFCUJEGSAIK-LXIFSBEASA-N	621.485	3.377	30	40	KGEB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2C#N)c1	409379481	YDKASTGVLDEZMW-PKTZIBPZSA-N	518.478	3.050	30	40	KGEB	
COC1(OC)[C@]2(Br)C(Br)=C(Br)[C@@]1(Br)[C@H]1C(=O)C=CC(=O)[C@@H]12	4973208	KBKYGVGZDFGKGC-RJVLYZLMSA-N	549.835	3.212	30	40	KGEB	
COc1ccccc1-c1nc2s/c(=C\c3ccc(-c4ccc(S(=O)(=O)/N=C(/C)O)cc4)o3)c(=O)n2n1	97946681	OEBVNORJYDMXOG-BKUYFWCQSA-N	522.564	3.299	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409043544	MWINWSPRTSGELO-OGEXXFCLSA-N	634.707	3.160	30	40	KGEB	
COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\N=C\c3cccc(Br)c3)NC2=O)cc1OC	21548929	PSQXJLJUWISQFR-KTCKORJGSA-N	519.421	3.137	30	40	KGEB	
C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@@H](O)C[C@@H](C)O)C(=O)C2=CN1CCCC(=O)O	97971724	LREHNMAHTSUHBC-HNJMLSBTSA-N	534.005	3.092	30	40	KGEB	biogenic,in-vitro
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102930573	WIZRQJZNJJPHPM-NPJIAGGLSA-N	510.587	3.165	30	40	KGEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	408596581	SCYLVJVFZPZDIS-NTUHNPAUSA-N	551.625	3.328	30	40	KGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC	408802326	ZCTCEZYRUURJQK-GZTJUZNOSA-N	527.327	3.313	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4OCC#N)c(=O)n32)cc1	409039956	RSTWTNKSPGSSIX-OWXSRONMSA-N	517.607	3.488	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3O)[C@@]23C(=O)N2C(=C3C(N)=O)c3cc(OC)c(OC)cc3CC2(C)C)cc1	604404637	GKSKFYXRYYQYJO-UUWRZZSWSA-N	625.634	3.272	30	40	KGEB	biogenic
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	8858339	LEFWJDONRBXBMZ-XMMPIXPASA-N	526.586	3.022	30	40	KGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(=O)OC)cc1	20219712	NGEXLWRZUIWHML-JOCHJYFZSA-N	511.575	3.125	30	40	KGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310264	YVZYEDPFIBYRMX-KAIBOQGNSA-N	541.047	3.219	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1[N+](=O)[O-]	105455254	ZEWGZGDDHUVHHV-WPWMEQJKSA-N	534.577	3.250	30	40	KGEB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	118921697	INXTZNZYPHZPHA-WLNBTTKWSA-N	624.775	3.246	30	40	KGEB	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@@]5(C)O[C@H]5C)[C@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2	85341082	BUVRFGBECZFCRL-MZFULTTPSA-N	844.904	3.345	30	40	KGEB	biogenic,in-vitro
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	97947675	OHNWNALKMQIPFK-ULWNEYHBSA-N	557.628	3.017	30	40	KGEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102876191	WBGLTLXTMJFLBD-CZNAVJSXSA-N	555.697	3.204	30	40	KGEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC#N	103849960	OAZUIMWRWNRBRN-RIYZIHGNSA-N	521.242	3.008	30	40	KGEB	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccccc1	104057933	XUMJCJSUWIEZNV-MVVJZGTDSA-N	576.645	3.380	30	40	KGEB	
CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408958279	VKKPCGQBQJDFSA-IRWRDOPVSA-N	591.459	3.368	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)ccc1O	408998992	VQCJWVDGYRGKFP-AQIZGWBQSA-N	520.607	3.250	30	40	KGEB	
CCN1CCN(c2c(/C=C3\SC(=S)N(Cc4ccc(OC)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1	9460981	ZWHBXWQPIVKQJA-HMAPJEAMSA-N	523.684	3.117	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(I)c2)cc1OC	101317876	AOBJXGCHIPEGOT-PTOKGBLOSA-N	572.446	3.153	30	40	KGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	101337515	IVCNAWZBYNLOHK-AREMUKBSSA-N	553.681	3.080	30	40	KGEB	
N/N=C(/C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	104290204	HQVIEEROQCAVIJ-WTJYETQFSA-N	509.222	3.024	30	40	KGEB	
COC(=O)[C@H]1[C@@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	254076591	JDECNKBYILMOLE-FUMDQYLYSA-N	769.841	3.105	30	40	KGEB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)ccc1OCC#N	408970825	KTYHZGCVMVGVCA-XKGHIZKOSA-N	607.685	3.133	30	40	KGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1	2709395	SVXOJHPRARGMHU-UHFFFAOYSA-N	527.628	3.201	30	40	KGEB	
COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8897636	VVVJYKKEPRTRPN-SANMLTNESA-N	516.598	3.490	30	40	KGEB	
COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)cc1OC	18069060	MTEKEKMAJAZPBS-QCKNELIISA-N	515.570	3.403	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O	98046602	FLIREKGMZSGVMI-HXUWFJFHSA-N	533.375	3.074	30	40	KGEB	
COc1ccc(CN2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318624	DCKSTXDLNDVNSS-GQDSBCQISA-N	559.710	3.428	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC)c(OC)c1	408959361	ZKKIFCUJEGSAIK-ZSQGPWTJSA-N	621.485	3.377	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409099846	LYFILEZXAXFCFW-NQCZSQBNSA-N	515.635	3.124	30	40	KGEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OCC#N	409142095	BDRGBWHCQGDOKQ-KQWNVCNZSA-N	522.583	3.499	30	40	KGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	9015255	MPWYPZUPNLOZRK-XMMPIXPASA-N	526.561	3.310	30	40	KGEB	
C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)[C@@H]2c2cccc([N+](=O)[O-])c2)CC1	31291794	QBTSPDQKRVMTRU-VWLOTQADSA-N	526.634	3.376	30	40	KGEB	in-man
COc1ccc(CCN2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302941	XCLAJUJPRBCMMT-LUISUNMPSA-N	573.737	3.471	30	40	KGEB	
COc1ccc(CN2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	245228724	DCKSTXDLNDVNSS-RZTJKMANSA-N	559.710	3.428	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc3c(c2)OCO3)c1C	408947853	JWSMIFTVOVUOEA-NMPRLOORSA-N	605.648	3.343	30	40	KGEB	
CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408958282	VKKPCGQBQJDFSA-RLWCNIOGSA-N	591.459	3.368	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4OCC#N)c(=O)n32)cc1	409039957	RSTWTNKSPGSSIX-ZMIGGIFCSA-N	517.607	3.488	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	8438572	IYHFLCOJWWCCCJ-AQIZGWBQSA-N	550.633	3.258	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(OC)c1	9361076	AEADWQKPRXMBQJ-QHCPKHFHSA-N	514.600	3.095	30	40	KGEB	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	70692410	CRHSQDHXTUIYLY-KQXCKHTGSA-N	545.673	3.367	30	40	KGEB	biogenic
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(O)c(Cl)c1	408958995	XUTGDIUSFDQHEJ-HYZBOETOSA-N	553.399	3.220	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	20064693	LMXIKDMIJPGTLR-NRFANRHFSA-N	517.376	3.074	30	40	KGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c(O)c(OC)c1	102560703	SWSMBDKDXFMAEQ-LFVOPCPISA-N	520.332	3.003	30	40	KGEB	
CC(C)(C)OC(=O)N1CCN(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1	1857793316	QTIJFSYOOZNQMO-FQEVSTJZSA-N	586.640	3.046	30	40	KGEB	
N#C/C(C(=O)NCc1ccccc1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	3312745	XQJBJFRFIGPTCY-QSOFFMSNSA-N	503.530	3.320	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(OC)c(OC)cc21	60266455	MLGMDOVTIRQUGO-AUDDJOTCSA-N	531.656	3.445	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102882553	SVPFFHSANBKREY-COUQNMRISA-N	522.602	3.350	30	40	KGEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C	102983688	BGJSRTAPTLPNSW-JTKRPGIGSA-N	589.671	3.239	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1	408808755	FYGTVSQOCPDXNO-IGSWSUAKSA-N	500.555	3.416	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408936265	OYFSPFVLTYOFMP-RVEICJNFSA-N	583.062	3.490	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC#N)c(I)c1	408939490	BFIFEPJDVFAWDN-OOGLCOOISA-N	728.338	3.477	30	40	KGEB	
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(OC)cc2)C1	8853741	DFERTZLBFWSHOV-PTFSYIGCSA-N	517.608	3.319	30	40	KGEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20265032	HUGCWWXLMFEQHI-VWLOTQADSA-N	510.587	3.403	30	40	KGEB	
COc1ccc(CCN2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302943	XCLAJUJPRBCMMT-QQILVJHLSA-N	573.737	3.471	30	40	KGEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	101316541	OSHBMKJWVFJJHX-JRGOOCQUSA-N	573.693	3.148	30	40	KGEB	
C#CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408577791	ZXOGGLYEIQCZIQ-JUBKJITFSA-N	500.349	3.428	30	40	KGEB	
C#CCOc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408952920	OHWDMUWRYKUVNE-QWPGXGNOSA-N	645.507	3.380	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC(=O)OC)c(Br)c1	408952925	OIFUCNCPELRWCD-CJDZJEGHSA-N	714.364	3.284	30	40	KGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OCC#N	409203679	YLXKISHJEPCDOM-JCMHNJIXSA-N	508.556	3.109	30	40	KGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc([N+](=O)[O-])c1	9184919	RUOOWTSILGPJSR-HFEWCJDKSA-N	512.563	3.480	30	40	KGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147275	IQYMOACPSCNVDS-YRVHBCJASA-N	503.599	3.451	30	40	KGEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	101062485	OIZWTOJRHLZIMH-MOBKVPTQSA-N	514.420	3.269	30	40	KGEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223004771	MBYLSHATSOBUJG-LJAQVGFWSA-N	577.703	3.029	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(OC)c1O	408945221	NFKAQRPODNUHSP-RVEICJNFSA-N	550.633	3.258	30	40	KGEB	
COc1cccc(OCCOc2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)c1	408970850	LFPVLAXVCSMWGX-XHLNEMQHSA-N	534.617	3.062	30	40	KGEB	
COc1ccc(/C=N/n2c(O)nc3c([nH]c4cc(OC)c(OC)cc43)c2=O)cc1CN1C(=O)c2ccccc2C1=O	1235450	HSAPHWLTUIJBMG-VVEOGCPPSA-N	553.531	3.288	30	40	KGEB	
C#CCOc1ccc(OC)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C(C(=O)OCC)=C(C)N=2	102264636	DYCSHJHQZQVBGD-GJFKPFFXSA-N	547.589	3.036	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408802053	CIXOPGLUFZVDMI-WLJFKGHSSA-N	633.439	3.453	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OCC	408948826	KXPYBVSIJMNICC-HMWBBYHBSA-N	668.485	3.219	30	40	KGEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409294388	ONMYHXCKGKPZAP-LLVKDONJSA-N	519.308	3.207	30	40	KGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC#N	409407965	OHIQBNJSAQESCO-TXFQPVFDSA-N	509.154	3.264	30	40	KGEB	
COc1ccc2cc([C@H]3C4=C(C[C@@H](C)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)Nc4c3c(=O)n(C)c(=O)n4C)c(O)nc2c1	604404487	OODVGTBSAXGLAP-CIPZQWIOSA-N	661.067	3.452	30	40	KGEB	biogenic
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc([N+](=O)[O-])c1OCC(N)=O	1531208194	QENRHRCDHNVPRS-VROXFSQNSA-N	502.325	3.111	30	40	KGEB	
O=S(=O)(c1ccc(Cl)cc1)N1CCN(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	12421509	HZHOSHZVMGYLRW-HXUWFJFHSA-N	512.031	3.457	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70699037	PSAMTLNRYUSJGZ-XKAOEJQUSA-N	500.592	3.249	30	40	KGEB	biogenic
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309858	CLUPYAVQTZMIAL-DMYORQQVSA-N	533.716	3.408	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1	102543829	OWQYQPLJLMBUHM-NPJIAGGLSA-N	540.613	3.173	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)cc1	408927973	ZBRWJDDNDXBWFM-RISWYLRJSA-N	530.602	3.319	30	40	KGEB	
C=C1C(=O)[C@]23[C@@H](OC(C)=O)C[C@@H]4[C@@](C)(COC(C)=O)CCC[C@@]4(C)[C@H]2C[C@H](OC(C)=O)[C@H]1[C@@H]3OC(C)=O	8382460	YBAWMVOLVAQCKM-PVDXJIQASA-N	518.603	3.322	30	40	KGEB	biogenic,in-vitro
CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20280736	FOWZQOJXHRXWRZ-DEOSSOPVSA-N	525.602	3.117	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(OC)c(OC)cc21	60266448	MLGMDOVTIRQUGO-PZLTZHMVSA-N	531.656	3.445	30	40	KGEB	
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)N1CCC[C@@H]1C(=O)O	118918759	JUOPOCPDDLRRKB-TVOMAKTOSA-N	543.657	3.218	30	40	KGEB	
O=C(O)COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408750868	SRLAIEQDAKAGSD-DVZOWYKESA-N	521.065	3.266	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I	408932472	CFIOEFCCILRIJI-RVEICJNFSA-N	644.487	3.432	30	40	KGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccc(OC)c(OC)c2)CC1	9435844	GNTDBMVGTDLAJU-OAQYLSRUSA-N	531.613	3.393	30	40	KGEB	
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(C)cc1	15105887	MMSXINWXYSMOQB-FZUUDBESSA-N	530.643	3.235	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(=O)OC)cc1	35877306	WZFRVYPNKHEQER-RFVSGWPVSA-N	501.601	3.383	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC)cc1	408837029	YARRQEWSDGAFFE-FOOJEKODSA-N	533.606	3.108	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC#N)c(OCC)c4)c(=O)n32)cc1OCC	408935844	OGKGUINUTMDNIU-MJRUJHQZSA-N	563.632	3.117	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2C)o1	408946937	IYKVJFTVFNMVND-PUVPQEROSA-N	592.605	3.474	30	40	KGEB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(Br)c3)c(=O)n21	408973297	YFQBYWVFMUWVGC-OWXSRONMSA-N	642.528	3.497	30	40	KGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)O	409304552	KEYNRXKNEBRLRK-UHFFFAOYSA-N	572.153	3.426	30	40	KGEB	
COC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409357091	ISBQWHNMPVDSFT-SNVBAGLBSA-N	525.153	3.450	30	40	KGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	9334163	KDKZXHULHGUMRV-JBCNATCCSA-N	501.377	3.212	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	101162663	AFEDHYJOZHVSPA-HSZRJFAPSA-N	561.429	3.473	30	40	KGEB	
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	217336503	IZJKGRBRKWWWLE-LPKSWOLNSA-N	515.647	3.345	30	40	KGEB	
C=C1C(=O)[C@]23[C@H](OC(C)=O)C[C@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3OC(C)=O	245238767	ARIWWMJEQPXFKH-FZFXVKAQSA-N	518.603	3.321	30	40	KGEB	
COCc1c(Br)c(C)n(CC(=O)Nc2cccc(I)c2)c(=O)c1C#N	409368292	WYPQEGQHCHUSNN-UHFFFAOYSA-N	516.133	3.181	30	40	KGEB	
CCOC(=O)COc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409404464	CWTBTROVTKKVGA-KUDNYVPYSA-N	511.756	3.194	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	8837619	BPGOCBFJKQUJRC-OAQYLSRUSA-N	501.605	3.078	30	40	KGEB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)N(c3ccc(C)cc3)C(C)=C2C(C)=O)cc1	12447756	ZMCYGCBEYWLNGL-QFIPXVFZSA-N	509.506	3.443	30	40	KGEB	
COc1cc([C@H](c2c(C)nn(CCC#N)c2O)c2c(C)[nH]n(CCC#N)c2=O)cc(Br)c1O	101620304	UMPDIQRYMZBYMH-IBGZPJMESA-N	515.368	3.180	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	96021746	CIOLMTLOCUJIMU-DDVXLQBMSA-N	554.548	3.045	30	40	KGEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	97980031	MWHDVTDOEUFYPE-XPKDBEDXSA-N	537.063	3.458	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC#N)c(Cl)c1	408943171	FGGDAARFSPABOA-XZHODTPBSA-N	592.436	3.416	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(F)cc1	6906798	HAYAGHZMRCGSSC-OGLMXYFKSA-N	521.553	3.121	30	40	KGEB	
N#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1	33603017	DKZWZAFHIIZIJT-LQPBJRFZSA-N	505.550	3.370	30	40	KGEB	
C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC(=O)C[N+](C)(C)C)C[C@]12O	70666001	MBTJGMMOEIFQDX-PXZFAVKJSA-N	590.802	3.089	30	40	KGEB	biogenic
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1	604405183	MGVUYJZRQLTTPX-NSHQFOKRSA-N	624.046	3.206	30	40	KGEB	biogenic
C/C(O)=N/S(=O)(=O)c1ccc(/N=N/N2CCN(/N=N/c3ccc(S(=O)(=O)/N=C(\C)O)cc3)CC2)cc1	4481203	YXFXTGDPIDHFKU-CDTUYSNOSA-N	536.596	3.332	30	40	KGEB	
CC(=O)CCC(=O)O[C@@H]1[C@@H](NOC(C)=O)[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]21	8497617	YYXWDGMDJRAKKB-YYUHFVFVSA-N	515.584	3.335	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118922325	UBTSXEPZDNSQIV-NAMJYGJKSA-N	613.752	3.261	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1	408959292	ZBMOZOGAMNVGIR-AAGWNSTHSA-N	578.578	3.165	30	40	KGEB	
COc1nc(N/N=C/c2cccc(Oc3nc(OC)nc(N4CCCCC4)n3)c2)nc(N2CCCCC2)n1	408973963	RTKFSAWPZBRXDT-YZSQISJMSA-N	520.598	3.293	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	19938435	XPNWCTJDHBZSBG-XMMPIXPASA-N	522.554	3.369	30	40	KGEB	
O=C(C[C@@H]1S/C(=N/N=C/c2cccc(Cl)c2)NC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	59222140	YLKZJIIRTICJEH-RASHHNMQSA-N	534.063	3.465	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	107741264	CCFWLRUZGNWARW-FQEVSTJZSA-N	552.682	3.479	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408835154	WKVYKEOQWITHIO-NLZIUFDSSA-N	503.580	3.018	30	40	KGEB	
COC(=O)[C@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409409522	WAJCJEBVWSZLPM-UQXKVLDMSA-N	511.756	3.192	30	40	KGEB	
N#Cc1ccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(C5CCCC5)ccc4C(=O)N3)CC[C@@H]2O)cc1	514287524	IJOGLPDCNSFTQD-NZFNEECCSA-N	572.706	3.396	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1	2049357	REQSUAYVXAWCLC-RNHBDSLOSA-N	504.564	3.061	30	40	KGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24193177	JCOPRPRKZKRTKT-RBSBEOHCSA-N	501.583	3.227	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C(C)C)cc1	38140082	GZMRKQPWHXIOPD-RUZDIDTESA-N	542.654	3.446	30	40	KGEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OC(C)C)=C(C)N=2	408924330	HRCLPLUPZLSZIG-QKSFETHESA-N	502.592	3.207	30	40	KGEB	
CCOC(=O)COc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409288059	CFJOWWKGYKHSIU-UHFFFAOYSA-N	533.335	3.462	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	70698228	MUABOYHSDXKSFL-KGONUTEISA-N	607.700	3.133	30	40	KGEB	biogenic
CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O	256011063	XJSFLOJWULLJQS-JQVICXDRSA-N	828.006	3.013	30	40	KGEB	
C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@H](C(C)(C)O)C[C@H](OC(C)=O)[C@]4(C)[C@@H]3[C@H]2O)C1=O	1772591214	LWGWBHJSZDTKRS-NXRIASMTSA-N	588.694	3.279	30	40	KGEB	
COc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)cc(OC)c1OC	15906130	CLZQXIVYPGOLJK-HMZBKAONSA-N	521.533	3.336	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20264990	SAMBCWJAJKPKQM-VWLOTQADSA-N	510.587	3.403	30	40	KGEB	
CCN(CC)C(=O)[C@@H]1CCCN(c2ccccc2/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1	100055756	LLADSOKFAWVAJC-DCLYXHRQSA-N	572.688	3.147	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409039456	GQFBDCMMRDPRQM-KLKBWYFJSA-N	670.538	3.414	30	40	KGEB	
O=C(NCCN1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)CC1)c1c(F)c(F)c(F)c(F)c1F	97959310	LXNKTMNTMHRSCB-UHFFFAOYSA-N	517.323	3.265	30	40	KGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(I)c2)c1	101317842	JZCFQLAXNICTGH-UGJKGHESSA-N	526.421	3.444	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	85907095	RBABBIFBGXJHEC-MXWDBEIMSA-N	532.634	3.076	30	40	KGEB	
CC(C)[C@@H](NC(=O)CCC(=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)C(=O)N[C@@H](C(=O)O)c1ccccc1	217343291	CZYFGJSZHBPKMW-JQQDBKSLSA-N	694.822	3.196	30	40	KGEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)cc1	217422641	LSTGUMGTRFVKNL-PZJWPPBQSA-N	505.596	3.473	30	40	KGEB	
CCOc1cc(/C=N\Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)ccc1OCC(=O)N1CCOCC1	409206238	NIIZAEORASVFDH-GTWSWNCMSA-N	568.638	3.285	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102515830	IAQVWOXEUCMERK-COUQNMRISA-N	508.575	3.042	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1	408855654	FTHZZZTYLJAZSI-DLBLZJNESA-N	506.580	3.077	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408958991	XTVPSRIWZMGTRU-VQUZJZKESA-N	601.056	3.271	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1	6716104	UBANCVOKRLKBGJ-KGWLDMEJSA-N	541.597	3.355	30	40	KGEB	
COc1cc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC	9850161	IYPGFVOKSINDJA-WPWMEQJKSA-N	528.631	3.336	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	97947086	YXPJXLRKPHAGHN-ORDRXGECSA-N	587.654	3.025	30	40	KGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2cc(Cl)ccc2OC)c1=O	102922522	LIYNETAUKROHPH-UHFFFAOYSA-N	576.993	3.309	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1	408946019	HZRLYOVFNTTYIH-WTVUJOPASA-N	609.592	3.384	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C(=O)O)cc2)c1C	408946274	ILOGROXLMUYFCF-QNQDTQLZSA-N	605.648	3.313	30	40	KGEB	
CCOC(=O)[C@H](C#N)[C@@H](c1cc(I)cc(I)c1O)[C@H](C#N)C(=O)OCC	245380263	VEDZUARDCANIEL-DABQJJPHSA-N	582.132	3.091	30	40	KGEB	
Cc1c(/C=C2\SC(=S)N(C(C)C)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N	20308051	MGGPTGAFEIUTGY-HMAPJEAMSA-N	507.685	3.497	30	40	KGEB	
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)NCCCCCC(=O)ON1C(=O)CCC1=O	79221671	LDRRYZVTAASSIG-YWRRYKRTSA-N	656.773	3.426	30	40	KGEB	biogenic
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2C)o1	408942988	DYKXGEPXDRVVPH-PVHWHBEKSA-N	592.605	3.474	30	40	KGEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2cc(Cl)c(O)c(Cl)c2)cc1	1655563	OMOCLRGEIXSSAL-LPYMAVHISA-N	525.432	3.208	30	40	KGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9312427	RLTQMTKFNLEVBY-BVZFJXPGSA-N	520.582	3.097	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c2ccc(SC)cc2)C(=O)C[C@H]1C	1547139412	PPUZGTYLFRNVJF-IFUYZLDOSA-N	666.170	3.262	30	40	KGEB	
CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc(I)c1	8386582	IRMPGMFRUMWZNQ-RDRPBHBLSA-N	659.485	3.213	30	40	KGEB	
COc1cccc(C(=O)N/C(=N/c2nc(C)cc(C)n2)NCCc2cn(C(=O)c3cccc(OC)c3)cn2)c1	14729797	ZLBPHSBRSZDDIV-UHFFFAOYSA-N	527.585	3.245	30	40	KGEB	
CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	97981261	DJTKJRQJWHOFCZ-DEOSSOPVSA-N	599.131	3.076	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	169692373	PDQVVNCQRZRKFZ-FOPRYUNUSA-N	534.587	3.218	30	40	KGEB	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OCC(N)=O	409218422	FEUHUFCSYHLWCN-UHFFFAOYSA-N	523.323	3.292	30	40	KGEB	
CC1(C)C[C@@H]([C@@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1	70697132	KOTAEFGETFAPEM-UQXQJITHSA-N	645.790	3.277	30	40	KGEB	biogenic
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(CC)c2ccccc12	408958675	WIWHVQAPAJEJBX-JFCQRZRWSA-N	535.601	3.182	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5956116	IEAUJZRVZPBRTJ-MMFLVBLUSA-N	586.619	3.484	30	40	KGEB	
C=CCc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC	13895703	GXBVFNORODETCA-UHFFFAOYSA-N	501.333	3.393	30	40	KGEB	
O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/CCS(=O)(=O)c2ccc(F)cc21	96019786	ZUQUZIYEZKUWKM-ULJHMMPZSA-N	548.530	3.227	30	40	KGEB	
CC[C@H](C(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)[C@@H](CC)C(=O)O	118927445	PUDQFKIKBYEBIB-UCGXBUNHSA-N	530.658	3.492	30	40	KGEB	
C/C=C(\C)C(=O)O[C@H]1[C@H](C)[C@@]2(O)[C@@H]3C=C(C)C(=O)[C@]3(O)CC(CO)=C[C@@H]2[C@@H](C)[C@@]1(OC(=O)C(C)C)C(C)C	2061000774	VILUKIURRNXUAO-FYJLMCQLSA-N	532.674	3.290	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(O)c(OC)c1	38140093	WTMOURVFNXYYAB-DEOSSOPVSA-N	544.626	3.190	30	40	KGEB	
COc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)nc(N3CCOCC3)n2)cc1	100025081	PZRXBUDWGOSHKZ-FSJBWODESA-N	545.354	3.283	30	40	KGEB	
CCOC(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)OCC)/C(=N\Nc2ccc([N+](=O)[O-])cc2)C[C@]1(C)O	100546632	KIQGYOAASREFHV-PKLPFTPRSA-N	527.530	3.389	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)cc1OC	101307894	KZMWYGHNEGLNIK-PTOKGBLOSA-N	525.446	3.310	30	40	KGEB	
COc1cc(/C=N/N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	102979955	UMSSVXHOAGRPJW-GSSHYHBGSA-N	546.536	3.401	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(O)c(Br)c1	408958473	VXVLNTFXFBEJMV-GSFXBFHASA-N	597.850	3.329	30	40	KGEB	
COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)cc1OC	70697052	OZDIMYJARFKRMU-IMMIPHHMSA-N	625.759	3.489	30	40	KGEB	biogenic
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](CO)NC(=O)c1ccccc1	95117304	XHEQCPJWHPOYLR-IBGZPJMESA-N	522.656	3.470	30	40	KGEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2	97958154	WMMCYLRLDZESML-GVMLUORFSA-N	532.618	3.216	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2OC)cc1OC	101307596	RRTFQWJJZKIGIN-UICPANBMSA-N	511.021	3.210	30	40	KGEB	
C#CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c1	108062630	IMFFQAKMFKQGTO-MGSPXPDISA-N	517.563	3.027	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccccc1OCC(=O)O)C2=O	524731739	JAAJVCCIILTNKA-DARGTVEUSA-N	541.940	3.301	30	40	KGEB	biogenic
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC(=O)Cc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	1459757	JZINWZVRCXPONK-HSZRJFAPSA-N	505.530	3.397	30	40	KGEB	
COc1c([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)cc2c(c1OC)OCO2	100255298	MXYONKPMIYKKHD-OAQYLSRUSA-N	535.509	3.026	30	40	KGEB	
N/N=C(\C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	102915744	HQVIEEROQCAVIJ-PHQOBFFQSA-N	509.222	3.024	30	40	KGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	103003250	QAOJTWPLPLQSGM-RUZDIDTESA-N	527.593	3.310	30	40	KGEB	
C=CCc1cc(C(=O)Nc2c(O)c3ccc(C[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)ccc1O	169748320	UCQXLLWIEOSZIC-IDCRYQTOSA-N	582.606	3.053	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OC	408958881	XGDKZZXPACPGGK-YOHHBYEBSA-N	750.328	3.425	30	40	KGEB	
COC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409352851	XEYYCDRJTOIWNF-SNVBAGLBSA-N	619.153	3.134	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I	409401306	WSJORRIBBNKPHN-ZROIWOOFSA-N	570.124	3.369	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	2185097	QBNXPXDPEWFLRU-IVNHJSRESA-N	503.624	3.429	30	40	KGEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16740968	MEEUCHHRFWYFCH-BKVZVAKASA-N	504.430	3.190	30	40	KGEB	
C=C1[C@H](OC(C)=O)[C@@H](OC(=O)[C@@H](C)CC)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O	67902616	KLSSFMQBLMDBRQ-UENTVMSKSA-N	692.755	3.310	30	40	KGEB	biogenic,in-vitro
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	98046885	UPIUXUOAAHTSQH-WJOKGBTCSA-N	594.734	3.302	30	40	KGEB	
CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCc3ccccc3)cc2)c1	98047927	UDTISQIWSHPWAY-GDLZYMKVSA-N	605.713	3.426	30	40	KGEB	
CC[C@@]1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(OC)c(OC)c5)C(=O)[C@H]34)[C@@H]21	101261973	HMBPECWNNWUOKS-CEVLULFOSA-N	513.641	3.497	30	40	KGEB	
C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H]2O[C@@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C	253529611	HMSYAPGFKGSXAJ-CQOMSJMKSA-N	796.955	3.487	30	40	KGEB	biogenic,in-vitro
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)c1C	8901463	LJCSHRUKYNMMRC-DEOSSOPVSA-N	525.602	3.117	30	40	KGEB	
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	82191055	XNHRBIJAGRMSSF-VDYFTJCESA-N	632.622	3.318	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	97953025	MSRUINVEIIVIRO-DEOSSOPVSA-N	535.553	3.349	30	40	KGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311203	SJJCIVPXPNWNTF-JQBIRHBESA-N	503.440	3.258	30	40	KGEB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C#N)cc4)C[C@H]3C(=O)NC[C@H]1O2	253404072	QVFIBHBCZRHAOF-RKDXIHMYSA-N	601.748	3.252	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1	408851385	YMNYXNXXVNHGFO-WLGHQHAYSA-N	536.606	3.086	30	40	KGEB	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H]1O	254076603	JDECNKBYILMOLE-VJRIWTBUSA-N	769.841	3.105	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)N1CCOCC1	409322490	LMVYWMBWHZEWJS-UHFFFAOYSA-N	556.461	3.297	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](OC2=C(CC=C(Cl)Cl)C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5430768	YDEPCCXLMFQLMY-PXLWWVJOSA-N	613.399	3.129	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	53339039	BIENUTFXEKKYRR-QHCPKHFHSA-N	589.439	3.235	30	40	KGEB	
C#CCn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2cc3c(cc21)OCO3	101093925	AKYZGQYWLANTBA-XTQSDGFTSA-N	524.045	3.308	30	40	KGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	101162749	OZRRINYDUOMJPV-QFIPXVFZSA-N	559.413	3.242	30	40	KGEB	
CSc1ncnc2c1ncn2CC(=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	118924726	OEKQHFGELGITAE-DYMOSVPZSA-N	510.660	3.351	30	40	KGEB	
COc1ccc(CCN2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	250599540	XCLAJUJPRBCMMT-JHBXAHBOSA-N	573.737	3.471	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(I)c1O	408958755	WQMFPQZITKOTPX-KFMGSWDNSA-N	689.301	3.280	30	40	KGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C	409360394	POJHMHAJQUUKQB-UHFFFAOYSA-N	503.471	3.227	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c1C	1451605	FZJRPEZAWBPVFE-OAQYLSRUSA-N	546.418	3.091	30	40	KGEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)cc1OC	16740634	UVHYNGLAFMEHFO-XMVKNADUSA-N	511.419	3.382	30	40	KGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OC)c1OCC(=O)OC	103846210	IFCCWGNPCOVTTB-DEDYPNTBSA-N	538.553	3.439	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccc(C)cn3c2=O)SC1=S	104195043	WYNNRQOLMUVIGI-UCQKPKSFSA-N	561.689	3.441	30	40	KGEB	
CCOC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409354042	XCGYSHNMYUJZSZ-ZDUSSCGKSA-N	504.337	3.476	30	40	KGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1	8836811	QCAWVMVPYWZRGL-NXLSWJSLSA-N	511.644	3.153	30	40	KGEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c1	13134011	UWSXYIAUWVOMFT-UHFFFAOYSA-N	512.975	3.171	30	40	KGEB	
CCOCCN(CCOCC)C(=O)c1csc(Nc2cc(C)nc([C@H]3CCCN(CC#N)C3)n2)n1	585292766	AJVUHWLQUUFDAQ-IBGZPJMESA-N	501.657	3.203	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	16292723	KRFQIDBUXLRMDR-YBEGLDIGSA-N	516.291	3.287	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC(C)C)c2)c(O)c1	20309462	YVZAKVRHOOLIKJ-VWLOTQADSA-N	510.587	3.489	30	40	KGEB	
COc1ccccc1/C=N/N(CCOC(=O)c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21	59488060	LZDMQQUAICCNKM-PCLIKHOPSA-N	508.512	3.245	30	40	KGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1	101072367	JSRZJKIFJVSIIE-IAMBOQNYSA-N	525.403	3.159	30	40	KGEB	
CSc1ncnc2c1ncn2CC(=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	118924730	OEKQHFGELGITAE-UUEVZNLTSA-N	510.660	3.351	30	40	KGEB	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@@H]21	245380199	SZQWAXGDCUONOB-ONOSBQRRSA-N	552.664	3.408	30	40	KGEB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770132	TUBZQNOWCLCWSM-IZBTWGKQSA-N	598.475	3.480	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1	409280493	LIDRYLXDPDDBNE-NSHDSACASA-N	519.308	3.372	30	40	KGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1OC	8921116	DBMQRDLLDHMJGB-HFEWCJDKSA-N	513.591	3.199	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(C)N=2	59418438	CBBPYMHFKJYECA-LWUPDDLQSA-N	520.607	3.380	30	40	KGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1	102882102	NQJXNZBFTNBHFT-NXLSWJSLSA-N	505.527	3.184	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	408987365	WWBYKITVOJEGRW-PZHBDVNGSA-N	568.449	3.472	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408927752	XOLRMHBOQHLDNM-RNHBDSLOSA-N	614.461	3.424	30	40	KGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1	409362801	GRAXBDXQEHRLJQ-UHFFFAOYSA-N	565.808	3.037	30	40	KGEB	
C=CCN(/C=C1\C(=O)O[C@@H](COC)[C@]2(C)C1=C(O)C(=O)C1=C2[C@@H](OC(C)=O)C[C@@]2(C)C(=O)CC[C@H]12)CC=C	1529050382	QIUASFSNWYMDFS-OPEAIMPSSA-N	525.598	3.135	30	40	KGEB	
C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]34C)[C@H]12	1903846634	ISNDTNDJSXYNKT-RHKDGAFZSA-N	750.967	3.377	30	40	KGEB	
COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	8897283	KMBLUFPFPAXUQX-VWLOTQADSA-N	502.571	3.100	30	40	KGEB	
COc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20310708	RXMGMHDKEGWILK-JOCHJYFZSA-N	516.978	3.363	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32634966	ZIBBVASXPMXTNI-QDTLIHHDSA-N	507.556	3.222	30	40	KGEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Br)cc1	97959152	NSFZSOJXRPEZLY-HCMJPEBGSA-N	553.417	3.127	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	97969481	ZKWQZSWNVJQUFB-XMMPIXPASA-N	552.580	3.378	30	40	KGEB	
N=C(N/N=C/c1ccccc1Cl)c1nonc1NCNc1nonc1C(=N)N/N=C/c1ccccc1Cl	100929569	GJKWUKJJOCYDNU-UWSUZHQVSA-N	541.363	3.139	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1	408951399	NEUUAHSQLSHVKH-WAQZCJMBSA-N	579.566	3.375	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)cc(Br)c1O	408952875	OFBQKJILRRJJAT-HFAWVOQKSA-N	642.301	3.438	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCS(=O)(=O)c3ccccc3)C[C@H]1C)C2=O	604405185	MJJLPNRSLCDZDL-SHACYNPGSA-N	505.976	3.227	30	40	KGEB	biogenic
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531142692	QEVSITNXCJLWOR-VYYCAZPPSA-N	572.416	3.485	30	40	KGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	98046802	VWJWRXBEHFNDGO-WJOKGBTCSA-N	594.734	3.302	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c1C	102882767	ARFUOKITEGFBQD-HFEWCJDKSA-N	515.994	3.216	30	40	KGEB	
C=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C	67903130	LIFWJOZSNQRGRS-SPHMXSRJSA-N	560.640	3.138	30	40	KGEB	biogenic,in-vitro
CO[C@H]1C[C@@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@H]1OC)C2=O	101511879	PLTGBUPHJAKFMA-GVUVUUONSA-N	558.672	3.334	30	40	KGEB	
C/C(=N/NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(NC(=O)C/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)cc1	104292172	BDZXUBWQVBLGJZ-FEGSLFPESA-N	598.707	3.279	30	40	KGEB	
COC(=O)[C@H]1[C@@H](O)[C@@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	254076595	JDECNKBYILMOLE-KVOKAZGFSA-N	769.841	3.105	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC#N)c(OC)c4)c(=O)n32)cc1OCC	408946082	OUVFVSSYPXPXOJ-XKKBFUJGSA-N	675.501	3.331	30	40	KGEB	
COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	254076598	JDECNKBYILMOLE-RNJDFZKLSA-N	769.841	3.105	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Cl)ccc4OCC#N)c(=O)n32)cc1OCC	408935386	DRTIEBWTLXKKTJ-AKKXDVJXSA-N	554.024	3.371	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1Cl	8859422	CPSNBAIOSPQWRD-QFIPXVFZSA-N	516.978	3.276	30	40	KGEB	
FC(F)(F)c1cccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1	59500248	GUNOGGDICMIZJZ-JFLMPSFJSA-N	503.485	3.270	30	40	KGEB	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2	253388562	BUVRFGBECZFCRL-MGNUQIOSSA-N	844.904	3.345	30	40	KGEB	biogenic,in-vitro
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c1	9235536	PVYCVNQIMFSEDG-VWLOTQADSA-N	510.587	3.321	30	40	KGEB	
N#C/C(C(=O)c1ccccc1)=c1\s/c(=C\c2c(F)cccc2F)c(=O)n1Cc1ccc2c(c1)OCO2	33385553	CQSSFEBIVSXNAF-SUMTUQLQSA-N	502.498	3.351	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc3c(c1)OCO3)C(C(=O)OCC)=C(C)N=2	59418593	QJSZYLBSVSPIRC-YMSBRDKKSA-N	504.564	3.092	30	40	KGEB	
CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@H]([C@@H](C)[C@H]1O)[C@H](C)C=CC=C(C)C(=O)N2	263611185	WWHPAZLYOWBVHF-SQAQEYCDSA-N	737.799	3.496	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCC#N)c(OCC)c1	408946198	IFNQDXSSNOHFRW-LDWMVPOBSA-N	693.495	3.113	30	40	KGEB	
CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)N1CCOCC1	409198520	HFLVWCYOAKLYNW-UCQKPKSFSA-N	507.568	3.431	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(I)c1	409302970	GBXKNGKOCUDPMA-UHFFFAOYSA-N	555.170	3.072	30	40	KGEB	
CC(=O)CCC(=O)O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](Sc2ccccc2)[C@@H]1NOC(C)=O	8497626	YYXWDGMDJRAKKB-XVLQYMGWSA-N	515.584	3.335	30	40	KGEB	
COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4cccc5c(=O)[nH][nH]c(=O)c45)C3=O)n2)cc1	100006022	OIMKFBXEAAARBS-WMMMYUQOSA-N	582.558	3.476	30	40	KGEB	
N#CCCN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	103115089	DSURJCZRHSJFEU-UHFFFAOYSA-N	566.548	3.270	30	40	KGEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccccc1I	408536818	SORDWNJMOCMEGO-GFCCVEGCSA-N	559.101	3.497	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc3c(c2)OCO3)c1C	408947865	JWSMIFTVOVUOEA-XKNMVASOSA-N	605.648	3.343	30	40	KGEB	
C=CCOc1c(Br)cc(/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1[N+](=O)[O-]	408948511	KOWXPYSQSPAACQ-ALUZHPLXSA-N	648.467	3.443	30	40	KGEB	
CSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CCN=C(N)N)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)O)C(C)C	195813592	ZVUSEYQFKUIJED-QCALRNTCSA-N	983.199	3.234	30	40	KGEB	
C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C1=C(OC)C(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@H](C(C)(C)O)C[C@H](OC(C)=O)[C@]4(C)[C@@H]3[C@H]2O)C1=O	252516446	SOJLUKNFWGXUFS-UZXNXOGUSA-N	618.720	3.253	30	40	KGEB	biogenic,in-vitro
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC(=O)O)c(Br)c1	408945161	HIPVDPBSGFDLHC-OVWWEBQFSA-N	655.886	3.086	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC(=O)O)c(Br)c1	408957190	SJMYTSGEJLXCIZ-JYBPRLPFSA-N	700.337	3.196	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409385757	CNRRMUDQZZSGPA-QQYUXEJHSA-N	529.618	3.098	30	40	KGEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	1531385616	ZFRSOTULAZRYOH-UXHLAJHPSA-N	528.565	3.201	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33864435	NBFBHNOXFANVPK-IBGZPJMESA-N	501.996	3.320	30	40	KGEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2cc(Cl)c(O)c(Cl)c2)cc1	104144979	OMOCLRGEIXSSAL-XKZIYDEJSA-N	525.432	3.208	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OC(=O)c2ccc(OC)cc2)cc1	408953083	ONEXIHYEWQNIMD-XNVBXHQBSA-N	618.643	3.435	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037218	MEJFIEFMYOQQJS-RNECYNAXSA-N	747.564	3.264	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC	409130701	XKMCDAIKHZQIDB-SFQUDFHCSA-N	558.394	3.150	30	40	KGEB	
C[C@H]1C[C@@H](C)C[C@]2(C)[C@H]1[C@@H]1Oc3ccc(cc3)C[C@@]3(O)C[C@@]4(C[C@H](O)O[C@]5(C)[C@@H](C4=O)[C@@H]1[C@H]2[C@@]1(C)O[C@@H]51)C(=O)N3O	1772591309	RVJXTCXSOXHMSP-HELJNKTKSA-N	567.679	3.075	30	40	KGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)c1	85413176	BOZMGBNZJDMJHF-NRFANRHFSA-N	510.543	3.115	30	40	KGEB	
O=[N+]([O-])c1ccc(Oc2ccc(/C=N\Nc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)cc2)nc1	409198835	LPXIYMKFTQSXFU-YUMHPJSZSA-N	513.518	3.415	30	40	KGEB	
COC(=O)COc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br	409355925	FKHFPENCISWNTB-UHFFFAOYSA-N	541.152	3.070	30	40	KGEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@@H](OC(C)=O)[C@H]21	85828993	SZQWAXGDCUONOB-QZVVVFGUSA-N	552.664	3.408	30	40	KGEB	
O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc(I)c(O)c(I)c1	97965483	IAAJMWNGHISLOM-HENWDCPTSA-N	548.118	3.133	30	40	KGEB	
O=C1CSC(N/N=C2/S[C@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2Cc2ccco2)=N1	101025491	ZOLLKUXRPAAZGC-MRJUWWRZSA-N	522.406	3.005	30	40	KGEB	
Cc1c(/C=C2\C(=O)NN(c3ccc(I)cc3)C2=O)c(O)n2c(nc3ccccc32)c1C#N	103897021	IQHOQFLOZITFFA-MHWRWJLKSA-N	535.301	3.439	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C(F)(F)F)cc1	408948595	KTJXOKJUPJYZSO-LCNZKQGWSA-N	536.507	3.226	30	40	KGEB	
C#CCOc1c(I)cc(I)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408952315	NYMFOSYDYGBQEH-PAMIDSDESA-N	774.350	3.428	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OC(C)C)c(OCC)c1	408953594	OTFAWESVGRAJNK-GCFPKEOMSA-N	570.643	3.393	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)cc(Cl)c1O	408953617	OVDALVCGHHXREK-GVEGARIQSA-N	553.399	3.220	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](C)NC(=O)c1ccccc1C	409350153	SXZQJZZEIKJKPA-FQEVSTJZSA-N	548.669	3.467	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	101162721	ITRSKERMNDMXJX-HSZRJFAPSA-N	547.004	3.372	30	40	KGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cc(OC)ccc1OC	102875645	PAGHKFSFEQAXQL-COUQNMRISA-N	513.591	3.199	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1	408857627	VLAGEFFEOGHVMC-RNHBDSLOSA-N	505.552	3.271	30	40	KGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cccc(OCC)c21	2715647	JSNPCUFVFJBDGI-GUBHCJHISA-N	513.641	3.274	30	40	KGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20064410	XXDIFBLDMPLOIB-OAQYLSRUSA-N	501.377	3.368	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C	111495761	DDHDGIGFLJHKGF-ZMIGGIFCSA-N	517.607	3.488	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409098674	JGJBKEDFFYMNMQ-MKWGYRPRSA-N	546.649	3.023	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1	2189721	MRHNJQHNHPLNKK-ZDQFFALBSA-N	520.607	3.380	30	40	KGEB	
COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1ccccc1Cl	8456350	HHAFFRORTHQFSZ-OGLMXYFKSA-N	540.024	3.232	30	40	KGEB	
C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](C(=O)C[N+](C)(C)C)C[C@]12O	70669953	URSFWTKYUPPADT-FHXYPVEWSA-N	574.803	3.363	30	40	KGEB	biogenic
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	96021748	CIOLMTLOCUJIMU-ZVEGTVEJSA-N	554.548	3.045	30	40	KGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1	102882100	NQJXNZBFTNBHFT-SBXHHDGASA-N	505.527	3.184	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)NC1=S	408903069	UHDZXWQVDYFQJM-CXUHLZMHSA-N	503.939	3.318	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCC#N	408945464	HOOAJNVBMIZPLV-CVZXNWBBSA-N	592.436	3.416	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OCC#N)c4)c(=O)n32)cc1	409029554	ARWUYCAUHCJQED-OWXSRONMSA-N	517.607	3.488	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409097866	OFZUMNAYJZBKIB-OCEWKHMESA-N	546.649	3.023	30	40	KGEB	
CCOc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409405553	OJQRBMIJSZIUFH-LWWSYDQCSA-N	562.145	3.436	30	40	KGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN2CCOCC2)c1	20263135	DBGJBGVOSUIVNU-QHCPKHFHSA-N	516.978	3.276	30	40	KGEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@@H]1CCCO1	97982120	ZDETUPQXGBVAGN-HWWYJUKOSA-N	530.672	3.385	30	40	KGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(I)cc(I)c1O)[C@H]1C=C[C@H]2C12CC2	253573256	RFHJKLOEYKWAEX-VFSCIYMASA-N	560.129	3.133	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	408987363	WWBYKITVOJEGRW-FBHQFGEZSA-N	568.449	3.472	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	9045884	ARVGDOUIXHFKSB-JBCNATCCSA-N	504.967	3.358	30	40	KGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1	102486471	UIWMHMIVZDSKOT-UVDRRRQGSA-N	504.587	3.104	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1	408950247	MERRWDWNVJAESI-MCOUPYJHSA-N	648.669	3.493	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1	2049359	REQSUAYVXAWCLC-FQWPPLDYSA-N	504.564	3.061	30	40	KGEB	
CCOC(=O)[C@@H]1CCCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4[C@@H]2CCC[C@@H](C)[C@@H]2C)C1	14185768	DTDWXPNNZDAXHI-YYAJDYIMSA-N	505.623	3.159	30	40	KGEB	
O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1	100152686	DNBCNWHVUMMECA-UHFFFAOYSA-N	504.675	3.472	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)cc1	409311558	APULJJBEVBJNLJ-UHFFFAOYSA-N	513.392	3.231	30	40	KGEB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13139947	UXQAXBOQLITAID-UHFFFAOYSA-N	502.412	3.119	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1	17208360	NKHVRBMYWBZRMW-LJQANCHMSA-N	513.399	3.468	30	40	KGEB	
COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	150400157	CVOMQWXVHVCKHH-ZONZVBGPSA-N	653.758	3.415	30	40	KGEB	
C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C\c1ccccc1	299888296	DLEDLHFNQDHEOJ-DMDFYMBNSA-N	654.712	3.124	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	408920033	GLNFGDHGTOOPRR-SJJVXOANSA-N	532.618	3.218	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC(=O)O)c(I)c1	408944159	GMIAQZSEQKZYEJ-JYBPRLPFSA-N	747.337	3.038	30	40	KGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C1=O	409051023	GWUYWOVNCBKFMC-ZHZULCJRSA-N	511.552	3.499	30	40	KGEB	
COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409294392	ONMYHXCKGKPZAP-NSHDSACASA-N	519.308	3.207	30	40	KGEB	
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)[C@H](C)CC	70455081	AKFIXMYXISUTAF-RHHUMNLISA-N	530.658	3.044	30	40	KGEB	biogenic,in-vitro
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccccc1	118919076	CMCYCIPNYGLXHF-VUCALMDTSA-N	563.691	3.248	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408767715	GLVJMPXURNRWJH-CNSVBDKNSA-N	620.490	3.485	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCNC(C)=O)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547205979	LGEVTNIIVPNAGJ-HCELYDKLSA-N	615.035	3.247	30	40	KGEB	biogenic
COc1cc([C@H](CC(=O)N[C@@H]2C=CS(=O)(=O)C2)C2=C(O)C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)ccc1O	1547208933	MBPYTMSGCUWPNS-UKXWPENJSA-N	648.086	3.407	30	40	KGEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)C2CC2)O1	36371105	TZBDXWBBMOEVPI-SMOKMTBASA-N	520.569	3.328	30	40	KGEB	
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	118918896	PJDZVGORNGZUSW-WDSUTOSZSA-N	554.688	3.266	30	40	KGEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c1	408721171	LVIMVLKRXLBLTD-FOKLQQMPSA-N	533.318	3.413	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409222286	WNPHMLLBDQPXKF-XDHOZWIPSA-N	559.360	3.406	30	40	KGEB	
CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1-c1ccccc1	5956343	JQODQEJNUFACEM-CWVZODRYSA-N	557.024	3.226	30	40	KGEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3\CSC(=O)N3)N(Cc3ccco3)C2=O)cc1	13017218	VFDOPCNDPYNUKH-PBZDTVJWSA-N	515.573	3.055	30	40	KGEB	
Cc1ccc(Sc2ccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2[N+](=O)[O-])cc1	100369187	URQFJKILBGIPIS-ONUIUJJFSA-N	536.618	3.359	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(Br)c1O	102652934	HKOAKEDPBQOQNB-PNHZJWGWSA-N	573.440	3.241	30	40	KGEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@@H]1CCCO1	102961240	ZDETUPQXGBVAGN-KCFKEMANSA-N	530.672	3.385	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409031516	HCQDNWFSOUSREI-FSFYKJEYSA-N	655.125	3.423	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCS(N)(=O)=O)c2ccc(SC)cc2)C(=O)C[C@H]1C	1547139506	RMFXGJMPBXRBRL-AZMQUPJVSA-N	639.148	3.393	30	40	KGEB	biogenic
CCOc1cc(C#N)cc(Br)c1OC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21	13095599	BMNJZGJIDTXMFD-INIZCTEOSA-N	504.362	3.238	30	40	KGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c3c(c2OC)OCO3)c1	85412622	KPYLOBAETBBLIR-OAQYLSRUSA-N	521.526	3.306	30	40	KGEB	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1	253500005	TWQWRHIQRAZHPR-XRPTUYQUSA-N	576.639	3.007	30	40	KGEB	biogenic
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC(=O)OC)c(Cl)c1	408957524	TXLIQXBUALWDRB-GRLLSRNWSA-N	625.462	3.066	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409316191	PIYKMMFQADJCTL-UHFFFAOYSA-N	588.415	3.148	30	40	KGEB	
O=C(OC[C@@H]1O[C@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@H]2OS(=O)(=O)O[C@H]12)c1ccccc1	85867078	SJZLATJRXACVKA-NVNPJPSRSA-N	641.618	3.097	30	40	KGEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101313288	FIGLQLOIGIZRAZ-WVHYYKIHSA-N	532.482	3.192	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(F)cc1	102548040	UBZXTCPYMNEAOW-AYWGPLOBSA-N	516.591	3.459	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	102889491	SXNYTZALQSGBIO-JBCNATCCSA-N	559.394	3.437	30	40	KGEB	
N#Cc1cc(NC(=O)CSC2=NC(N)=N[C@@H](c3ccco3)N2)ccc1Cc1ccc(NC(=O)CSC2=NC(N)=N[C@H](c3ccco3)N2)cc1C#N	150426957	UNRHPDAVPKOOCE-ISILISOKSA-N	720.801	3.496	30	40	KGEB	
COc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	226815250	CILOJGNIQSNGOS-DBFHIMTOSA-N	545.683	3.433	30	40	KGEB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1	408928206	XLGRVAKNFWNDNC-IVNHJSRESA-N	517.607	3.489	30	40	KGEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc([N+](=O)[O-])cc1OC	408969667	RSYMATRRQCDEKI-OCEWKHMESA-N	639.683	3.314	30	40	KGEB	
C#CCOc1cc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC	524732109	XNIBJERGHBRPTK-WAZXYDFQSA-N	648.068	3.210	30	40	KGEB	biogenic
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837216	IYJFRNXUFWTJIH-AFMDSPMNSA-N	504.583	3.485	30	40	KGEB	
CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	97957922	CUSGXWDNCMFDIO-TVSCDJBNSA-N	570.443	3.320	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)cc(Br)c1O	408957374	SUWRERGPSLXWAX-HFAWVOQKSA-N	597.850	3.329	30	40	KGEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)ccc3OCC#N)c2=O)=N1	409042276	XBPXQAULTYAGHA-PZHBDVNGSA-N	538.423	3.463	30	40	KGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(N)=O	409310200	SBCBRTCBBGKKPL-UHFFFAOYSA-N	502.325	3.156	30	40	KGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F	409363982	KNHQLYTXKMVMIO-UHFFFAOYSA-N	507.434	3.058	30	40	KGEB	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1OC(C)=O	70669808	OQFQIRJFROWFPR-MJLYSQPKSA-N	587.710	3.329	30	40	KGEB	biogenic
O=C(O)[C@H]1O[C@@H](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O	77311469	UZMXIMHOMUBIEV-UQGZVRACSA-N	640.239	3.295	30	40	KGEB	in-vitro
CCN(CC)c1ccc(N/N=C(\C(C)=O)C(=O)NCCNC(=O)/C(=N/Nc2ccc(N(CC)CC)cc2)C(C)=O)cc1	97964880	OSMPPQHAFZGEKM-JEVCVBCSSA-N	578.718	3.025	30	40	KGEB	
C=C1[C@H](O)[C@@]2(O)OC[C@]34[C@@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@@H](OC(=O)C/C=C\CCCCCCCC)[C@H]14	104216497	RULBXOABLNFKRW-YBMFMDRJSA-N	572.695	3.305	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1	408946017	HZRLYOVFNTTYIH-MQSIPVOJSA-N	609.592	3.384	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)cc(I)c1O	408952287	NXQWRLKKFGDBKS-GSFXBFHASA-N	736.301	3.122	30	40	KGEB	
COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)N1CCOCC1	409291922	YXKULWXDRDWUFZ-UHFFFAOYSA-N	549.809	3.249	30	40	KGEB	
COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	1451671	CHWQULIUUZWDTH-AREMUKBSSA-N	546.624	3.499	30	40	KGEB	
CSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1	58638412	UYRQVAFRIYOHSH-SBPNQFBHSA-N	735.955	3.369	30	40	KGEB	in-vitro
O=S(=O)(c1cc(S(=O)(=O)C(F)(F)F)c(Cl)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F	97949945	ZNDYDXMCYMQYNE-UHFFFAOYSA-N	508.745	3.221	30	40	KGEB	
Cc1c(C)c(S(=O)(=O)N/N=C/NCCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(C)c2c1OC(C)(C)C2	100033756	QBJYPUWFKJOFTN-QFIPXVFZSA-N	560.673	3.296	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O[C@H](C)CC)c(OC)c1	408947410	JEDKHOSGUTYIFX-WADBCVGASA-N	570.643	3.393	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(N(CC)CC)cc1	408958735	WNSIVZKEEQSNQI-HQVXRRDNSA-N	539.633	3.053	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCC)c([N+](=O)[O-])c1	408958954	XOMJVIMUEBGEKS-BNFQWOKNSA-N	636.456	3.277	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21	409388925	OBYZRCHPJDFUQX-FXEAUDGPSA-N	573.671	3.499	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	1451673	UNGAXKMNAYESGH-HHHXNRCGSA-N	546.624	3.499	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	8857653	YRECSYTVXBIIHK-DEOSSOPVSA-N	507.543	3.460	30	40	KGEB	
CN(C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCOCC2)c1	100252207	SGPCHXRCBPEXML-XIEYBQDHSA-N	501.609	3.423	30	40	KGEB	
CCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	103011683	KCTBPHHYESJCDU-YDLJEAQOSA-N	544.597	3.084	30	40	KGEB	
CNC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	263610410	WCGYROKEDWMGAI-OEUSGMHXSA-N	724.804	3.177	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O[C@@H](C)CC)cc1	408950287	MGCKKKYAYSAEMQ-CINRUHRRSA-N	540.617	3.384	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1	408956597	RNQKTPJDHSOLIH-ZXLOOTFSSA-N	596.641	3.106	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21	409388928	OBYZRCHPJDFUQX-JRXCRPKVSA-N	573.671	3.499	30	40	KGEB	
O=S(=O)(OCC#CCOS(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1	1736619	OXJRVXPROOBDCV-UHFFFAOYSA-N	524.208	3.326	30	40	KGEB	
Cc1cn([C@H]2C[C@H](OS(C)(=O)=O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O	5085205	NLAIOTWSOVURMN-GMQQYTKMSA-N	562.644	3.486	30	40	KGEB	
O=C(COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])N1CCOCC1	409275413	JHQQJWQOFWWOPF-UHFFFAOYSA-N	519.558	3.472	30	40	KGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O	409362991	HZGJVROBJIORPO-VIFPVBQESA-N	541.152	3.370	30	40	KGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cc(OC)ccc1OC	20219729	YOGHJQNYKGGCIS-QHCPKHFHSA-N	513.591	3.355	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1OCC	101310634	YFYGHHDUMCXRFS-KMBIYUNPSA-N	580.659	3.485	30	40	KGEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)Nc1ccccc1	409408575	YNYTVECFRLCUAJ-WWLNLUSPSA-N	541.345	3.450	30	40	KGEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OCC(=O)O)cc2)cc(OC)c1OC	18198095	HKDHSABXHHEMBH-IZHWHUGBSA-N	506.515	3.183	30	40	KGEB	
C=C1[C@H](O)[C@@]2(O)OC[C@]34[C@@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@@H](OC(=O)C/C=C/CCCCCCCC)[C@H]14	102917859	RULBXOABLNFKRW-XLLQCMCRSA-N	572.695	3.305	30	40	KGEB	
CC(=O)O[C@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O	257198472	ACPAJGMMTDTAEW-QZMUJUNUSA-N	615.720	3.245	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OC)c(OCC)c1	408957123	SGEVTRLICXYLGI-ZSQGPWTJSA-N	577.034	3.268	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C	409403750	BDZQGEBVNXGCHO-BYIOMEFUSA-N	518.526	3.460	30	40	KGEB	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CON=C1C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1	253533674	PJDZVGORNGZUSW-ZCPNDPPOSA-N	554.688	3.266	30	40	KGEB	biogenic
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)OC(C)C	409405997	PPKLZNRYKVMMDA-HZVDNRATSA-N	505.365	3.319	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Br)c1	102895998	UTDITQASRXGTMP-NHFXJNLRSA-N	537.432	3.158	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC	103849964	KXGATILAPWKQCL-OQLLNIDSSA-N	520.254	3.117	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OC(C)C	408958307	VMVPUGACTCKDEO-FSQDEPJESA-N	556.616	3.003	30	40	KGEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409044997	XCMFPOFASWDSRE-IZZDOVSWSA-N	522.114	3.187	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(OC)c1	409293066	WOPGQPBVWZXGSM-UHFFFAOYSA-N	538.196	3.239	30	40	KGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102883731	JTVDHQGSKGLIQJ-NPJIAGGLSA-N	510.587	3.247	30	40	KGEB	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2	253388563	BUVRFGBECZFCRL-MQNWHYSXSA-N	844.904	3.345	30	40	KGEB	biogenic,in-vitro
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=N)N[N+](=O)[O-])c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C	263612270	XZUJUQYPGXAKFF-WGJYCPIISA-N	826.857	3.394	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	408927289	PHSWBEZVVRMQJR-CBYYHRJHSA-N	674.513	3.441	30	40	KGEB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2C#N)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409379482	YDKASTGVLDEZMW-XZOQPEGZSA-N	518.478	3.050	30	40	KGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9363580	AOQHGSNRWZXVEC-XDBZFTIUSA-N	504.539	3.126	30	40	KGEB	
CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(I)c1OCC(=O)O	20196577	QKXBPDONCRQDNJ-FOKLQQMPSA-N	514.316	3.294	30	40	KGEB	
COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	150400167	CVOMQWXVHVCKHH-OYUWMTPXSA-N	653.758	3.415	30	40	KGEB	
C#CCn1c(C)c(/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408949755	LUHPWQWVJMIHNU-YFIDANDQSA-N	559.623	3.103	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)N1CCOCC1	1531226812	FLAMBOAVVBCMFC-CVKSISIWSA-N	513.392	3.231	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)cc1	102550706	WXIVTNXKKPPEMS-ZHHPLPSFSA-N	514.600	3.025	30	40	KGEB	
C#CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408567301	QWORDYZJNMSBHH-VSUDMRMVSA-N	500.349	3.382	30	40	KGEB	
C/N=C1/S/C(=C\c2cc(Br)c(OCC(=O)OC)c(I)c2)C(=O)N1C	408857160	SHUAZVYLRHJUCH-SMOZIMNHSA-N	525.162	3.137	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc3c(c1)n(C)c(=O)n3C)C2=O	524729681	DMEPDKMWANJWPN-UKDVYOIMSA-N	551.983	3.028	30	40	KGEB	biogenic
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2CCCN2CCOCC2)cc1	15911275	UZLRYPDZCHDNTE-YMVPSHTBSA-N	527.603	3.286	30	40	KGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1	53290593	WFKAHENIAGLQMG-JOCHJYFZSA-N	525.403	3.316	30	40	KGEB	
C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](C(=O)C[N+](C)(C)C)C[C@]12O	70669952	URSFWTKYUPPADT-AEZDPWCGSA-N	574.803	3.363	30	40	KGEB	biogenic
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)O	70698231	MUABOYHSDXKSFL-ZAGRRKPESA-N	607.700	3.133	30	40	KGEB	biogenic
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4c(OC)cc(OC)cc4OC)c(=O)n32)cc1	113840076	RCXWKUXNZIFZOQ-OCEWKHMESA-N	550.633	3.389	30	40	KGEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@@]21C	118922295	FFTHDBXUCIOLQT-DCOGFLBUSA-N	504.551	3.362	30	40	KGEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(OC)cc1	408923899	LBDDMYWUOHKATN-LFVJCYFKSA-N	504.586	3.482	30	40	KGEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\N=C3\CSC(=O)N3)N(Cc3ccco3)C2=O)cc1	13017221	VFDOPCNDPYNUKH-LVOVILELSA-N	515.573	3.055	30	40	KGEB	
C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)cc[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C	85536946	HMSYAPGFKGSXAJ-GFNGQHCCSA-N	796.955	3.075	30	40	KGEB	biogenic,in-man
CO[C@H]1C[C@@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@H]1OC)C2=O	101511875	PLTGBUPHJAKFMA-WRFIQSCOSA-N	558.672	3.334	30	40	KGEB	
C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	408948768	GNNBEMQHULLSPX-VGOFMYFVSA-N	501.289	3.418	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	1531230074	OQUGJBKBQHBWQH-PGGKNCGUSA-N	522.743	3.419	30	40	KGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9184898	CRZFTGPHJPQLTN-NPJIAGGLSA-N	510.587	3.247	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	97957954	ZFBBFGPHBLIFLV-GTWFGUSFSA-N	532.618	3.216	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(O)c(OC)c4)c(=O)n32)cc1OCC	101310642	HJASDCVSUJMIFZ-KMBIYUNPSA-N	550.633	3.476	30	40	KGEB	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2	1857775734	RAFHKEAPVIWLJC-DUFXDFPFSA-N	753.798	3.174	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n32)cc1OCC	97972291	JIDVLQJILQBICR-XXMKCSCWSA-N	548.617	3.460	30	40	KGEB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c1	97980414	LUTLQWYQDONYBO-UHFFFAOYSA-N	547.703	3.040	30	40	KGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1	102898038	CPWBLXNRVJKRDF-LFVOPCPISA-N	513.399	3.312	30	40	KGEB	
COc1cccc(/C=c2\s/c(=C(\C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(Cc3ccc4c(c3)OCO4)c2=O)c1	159341217	HMLJPVUFYWYMHE-KDCLTMOXSA-N	658.758	3.012	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	408595654	KVMGGVGQUGPRQZ-QGZVFWFLSA-N	523.615	3.410	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(C(=O)OC)cc2)o1	408939309	BCFUXFVYKQJRAZ-NNAQDJHZSA-N	592.605	3.254	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccccc1OC	409098072	KAGDMEIAYMJAPH-LBKCIFGTSA-N	516.623	3.015	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1	409280489	LIDRYLXDPDDBNE-LLVKDONJSA-N	519.308	3.372	30	40	KGEB	
C[C@@H](Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)C(=O)O	409407591	UTIZDGAUEQAJIF-ZJRUXDJCSA-N	512.154	3.205	30	40	KGEB	
COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1OC	8951708	DUMNGINNCPJIQN-NHZLKXSJSA-N	511.603	3.297	30	40	KGEB	
Cc1c(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)cccc1[N+](=O)[O-]	9158563	LPEYUVAQMSCCNC-BYNJWEBRSA-N	500.515	3.294	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=N/N=C2\C(=O)Nc3ccccc32)cc1OC	13915519	BFDWUPPNBKPYCB-LSHDLFTRSA-N	507.284	3.017	30	40	KGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1	20065105	FKBQTTPZYRPZIN-FQEVSTJZSA-N	516.348	3.268	30	40	KGEB	
CC(=O)N[C@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@@H](c3ccco3)O[C@H]2[C@@H]1O	70712141	KFBKUSUFGSUNCE-DDPIUQHCSA-N	505.523	3.259	30	40	KGEB	biogenic
O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(I)c(O)c(I)c1	97965482	IAAJMWNGHISLOM-JHZXCRQDSA-N	548.118	3.133	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	101316542	OSHBMKJWVFJJHX-XWLXMJANSA-N	573.693	3.148	30	40	KGEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1	14922987	YCPSNYLKJNKHKU-UUYOSTAYSA-N	515.328	3.274	30	40	KGEB	
COC1(OC)[C@@]2(Br)C(Br)=C(Br)[C@@]1(Br)[C@H]1C(=O)C=CC(=O)[C@@H]12	104119377	KBKYGVGZDFGKGC-OSTYVCCYSA-N	549.835	3.212	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(N(CC)CC)cc1	408958734	WNSIVZKEEQSNQI-FWMHORCBSA-N	539.633	3.053	30	40	KGEB	
Cc1ccc(S(=O)(=O)N/N=C\c2cc(I)cc(I)c2O)cc1	5496257	JWDZHJMUZDGPHP-IUXPMGMMSA-N	542.136	3.222	30	40	KGEB	
C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](OC(=O)C[N+](C)(C)C)C[C@]12O	97971824	MBTJGMMOEIFQDX-PZMWXWGBSA-N	590.802	3.089	30	40	KGEB	biogenic
CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N	103059959	ZIYYOEVKINXLKS-SFHVURJKSA-N	535.922	3.061	30	40	KGEB	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	118918894	PJDZVGORNGZUSW-CAPPTALQSA-N	554.688	3.266	30	40	KGEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cccc1OC	408833587	RWBJLVQDZXCCJP-FQWPPLDYSA-N	523.010	3.472	30	40	KGEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O	409298379	WMZKYVCLNPTYRH-UHFFFAOYSA-N	599.223	3.471	30	40	KGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c([N+](=O)[O-])c1	409322164	KVTUEVLVYBRBCQ-UHFFFAOYSA-N	532.351	3.165	30	40	KGEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)C2CC2)O1	4212545	TZBDXWBBMOEVPI-XBQQDWOSSA-N	520.569	3.328	30	40	KGEB	biogenic,in-man
COc1ccc(CN2C(=O)C[C@@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)S/C2=N\c2ccccc2)cc1	17357178	HENCWJSXNNMZNK-IOYDYCAWSA-N	552.678	3.223	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	102826321	QOVDNKQFMHKURJ-CZNAVJSXSA-N	571.655	3.407	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC	408927321	PNLFJRBSBACUKJ-IZBTWGKQSA-N	658.470	3.152	30	40	KGEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1	103072722	RWFHGQNENNHJAS-UHFFFAOYSA-N	569.690	3.271	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)cc(I)c1O	408953705	OWTROAZKXSAVKF-GVEGARIQSA-N	644.850	3.171	30	40	KGEB	
C#CCSc1nc2ccc(Br)cc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	1889252074	YHCVZLCZACBTQX-MRXNPFEDSA-N	511.401	3.003	30	40	KGEB	
Cc1ccc(S(=O)(=O)/N=C(/CN2CCCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2C(C)C)cc1	19943444	KMNWSDJBTPCWOF-ZCCPQQFYSA-N	518.705	3.167	30	40	KGEB	
O=[N+]([O-])c1ccc(Oc2ccccc2/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c([N+](=O)[O-])c1	105669371	SPHMXSLSZFRUPU-PCLIKHOPSA-N	535.521	3.363	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OC(C)=O)c(OCC)c1	408949729	LTZDBPWTWLTPGO-FQTPHSNDSA-N	696.495	3.136	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cccc(OC)c1OC)C2=O	524729750	IATHJQOOEVYOKX-HPUDTIQQSA-N	624.046	3.206	30	40	KGEB	biogenic
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C[C@@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C	2060321105	IXQKXEUSCPEQRD-WULRJQNNSA-N	558.712	3.499	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c1C	8836937	RTGGOSJUYOXOBU-NRFANRHFSA-N	501.605	3.170	30	40	KGEB	
C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1	20205645	RTOBJFWWYYCZGH-NEVNILGMSA-N	510.597	3.494	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1	20436670	YHJUHKDHNFUAMI-RUZDIDTESA-N	508.571	3.179	30	40	KGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1	103057116	JEJXIXWWTAAAPC-UHFFFAOYSA-N	568.696	3.418	30	40	KGEB	
CC(C)(CC(=O)O)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4692044	MVPVXCSJBOFTSP-DUPSWXAMSA-N	504.620	3.224	30	40	KGEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2CC)s/c1=C1/C(=O)N(c2cccc([N+](=O)[O-])c2)N=C1C	100505326	RRHIKXFHTHMTCS-AERNQAQFSA-N	549.634	3.284	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1C	102520159	OMGWZLWIWDQOLP-COUQNMRISA-N	513.566	3.091	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102863568	UDZXLBHXUFUEAI-SBXHHDGASA-N	520.586	3.190	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1	102882252	HWYDXMGVOHWDFG-MRJHHRETSA-N	501.377	3.212	30	40	KGEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc(I)c(O)c(I)c1	226694988	IAAJMWNGHISLOM-LWDFLMAKSA-N	548.118	3.133	30	40	KGEB	
N#Cc1ccc(NC(=O)COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl	14359221	IUURDQZVYQFEQZ-UHFFFAOYSA-N	521.979	3.003	30	40	KGEB	
CCN(CC)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1O	59523106	RRILNNFBXDRIEB-WEKPXBEKSA-N	503.581	3.158	30	40	KGEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Br)cc1	97959153	NSFZSOJXRPEZLY-UHEBJDQCSA-N	553.417	3.127	30	40	KGEB	
O=[N+]([O-])c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)N2CCOCC2)c1	102981006	OHFTYMMXLJRUDM-KOEQRZSOSA-N	558.642	3.022	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	105497076	VUOMHMQFJYXVIW-RISWYLRJSA-N	550.633	3.389	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(I)c1OC	408959478	ZWMGDXMZVRKSSQ-KNCRFGIJSA-N	658.877	3.474	30	40	KGEB	
COc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409402530	FRDMFWZIOVOHRJ-TXFQPVFDSA-N	548.118	3.045	30	40	KGEB	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	85896074	FDZJOADLPLBOQT-IZIHLWGHSA-N	780.868	3.290	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc(OC)c4OCC#N)c(=O)n32)cc1OCC	408948404	RLAYPKJHKWMWNO-JDQXFBDKSA-N	628.501	3.489	30	40	KGEB	
C=C(C)C(=O)Oc1cccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(OC(=O)C(=C)C)c3)C(=O)[C@H]42)c1	100701281	FWTLOPMCGKBIKL-BYFSLCQZSA-N	566.566	3.377	30	40	KGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1	101072371	STUHZBGUPHGOKT-IAMBOQNYSA-N	539.430	3.468	30	40	KGEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(=NCc3ccccc3)nc(N3CCOCC3)[nH]2)c(Cl)cc1Cl	408718403	MDNPBOGJLILRAY-DHRITJCHSA-N	503.350	3.403	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	408945872	XQOXTBMJICIKSX-OQLLNIDSSA-N	549.277	3.439	30	40	KGEB	
C#CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c2ccccc21	408951550	UMSFMFKCMXUZKP-APDQFWHYSA-N	541.629	3.403	30	40	KGEB	
CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc2c(c1)OCO2	408962820	VQMMFAYXHHXOQR-GIZWEAKWSA-N	504.568	3.463	30	40	KGEB	
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1	2332242389	LWPDEEMGZATEMB-VHYWAHKKSA-N	734.924	3.051	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1C	9271477	CEKSCKVJBJJZQL-HSZRJFAPSA-N	522.558	3.300	30	40	KGEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	20290688	GPHKXCJKGGLXLT-VWLOTQADSA-N	508.571	3.157	30	40	KGEB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(F)ccc21	97972930	NGXWHGYFKYVRDK-COOPMVRXSA-N	529.619	3.438	30	40	KGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102169955	ADJQITDRPNDKEF-SBXHHDGASA-N	509.559	3.384	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	409303846	OQUGJBKBQHBWQH-UHFFFAOYSA-N	522.743	3.419	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)ON1C(=O)CCC1=O	644163771	DLFRCISYWZDQHE-QGZVFWFLSA-N	511.959	3.237	30	40	KGEB	
COc1ccc(C(OCCCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1	76945514	LRHRYBWVKUOBTO-RUZDIDTESA-N	583.615	3.266	30	40	KGEB	in-vitro
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccccc1	104057935	XUMJCJSUWIEZNV-HIQYAUPDSA-N	576.645	3.380	30	40	KGEB	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)[C@H](C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C3C(C)C)[C@H](C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C2C(C)C	150341391	OIORHSUREQPUOV-ROUUACIJSA-N	738.706	3.149	30	40	KGEB	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245228692	CLUPYAVQTZMIAL-WXVBFFOXSA-N	533.716	3.408	30	40	KGEB	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	255981888	JTSDBFGMPLKDCD-SCBANZEYSA-N	869.147	3.341	30	40	KGEB	in-vitro
COc1cc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	9339556	KJLYJQAYQGKWOF-HOGKFDNTSA-N	510.543	3.451	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1	118921764	LJDZMIKZXAGKFP-DBAAODLUSA-N	595.689	3.055	30	40	KGEB	
CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)C1	150401598	NHWMYHWPRBZKCA-IIBFBETFSA-N	642.779	3.288	30	40	KGEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O	257388723	BPJPBLZKOVIJQD-FCEVPFCFSA-N	532.674	3.102	30	40	KGEB	endogenous,in-man
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c1	409039137	WKSZWXCYUHYINU-STEKTNRRSA-N	592.670	3.314	30	40	KGEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N(C)C)c2)CC1	100257735	WJQCLUMPYYDYCB-LGUFXXKBSA-N	514.652	3.338	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1	408934813	DBOGNAXBJVCEOA-VZIOXZNFSA-N	508.983	3.082	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OC(C)C)c(OC)c1	408959449	ZRHQJRSBISRJAN-ZPGVZFHDSA-N	556.616	3.003	30	40	KGEB	
C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O[C@@H]5O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C	1534688769	OOMGWJIJFFWTJT-FQOQDVFBSA-N	907.104	3.248	30	40	KGEB	
COc1ccc(-c2cc(-c3ccc(Cl)cc3)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1	6004600	NWKUBOXKROYTGF-UDIRQSBCSA-N	514.987	3.058	30	40	KGEB	
CCN(CC)C(=O)[C@@H]1CCCN(c2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(C)C)C1	12411509	XFMAJJIWZLOLRF-ZFOBRQHDSA-N	530.651	3.376	30	40	KGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1105745	RNBGPCUPYXXWHO-OFNKIYASSA-N	514.575	3.368	30	40	KGEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2Cl)n(C)c1=O	8683382	IDUHPEJOJCAKLB-CCVNUDIWSA-N	532.944	3.394	30	40	KGEB	
Cc1ccc(C)c(Nc2nc(N/N=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)nc(N3CCOCC3)n2)c1	30731427	JPBJQMKEKMYSDZ-FMCGGJTJSA-N	509.483	3.037	30	40	KGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccc([N+](=O)[O-])cc4)n(CCCOC(C)C)c3nc12	102556586	XEXRNXUNVISNEC-FAJYDZGRSA-N	500.515	3.294	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(F)cc1	408817751	WRSNGZMKTFLMOM-VLOXRPPESA-N	511.962	3.493	30	40	KGEB	
CCc1nnc(S)n1/N=C/c1cc(I)c(OC)c(I)c1	408856454	BYXXZPINZCIUBO-GIDUJCDVSA-N	514.130	3.229	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC	408873707	WJQDJKQJRHHLDG-GDNBJRDFSA-N	518.332	3.143	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	2665649	OSTIKABRNYBHKA-QKSFETHESA-N	520.607	3.380	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1	9357175	QESZCLKEZRXXTC-IUKMQXEJSA-N	508.571	3.023	30	40	KGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O	118918558	PPECFUNMFLWSTN-BXDBEORUSA-N	501.620	3.257	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408922278	OHNIHLKZMQJKJA-PBMMVTTKSA-N	502.592	3.209	30	40	KGEB	
C=CCOc1c(I)cc(/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408947358	JAWVFFHYUDZIRD-ZSGIBSASSA-N	680.496	3.385	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1	70692011	ZQSOIGWGFCUGLS-AAXFWFPKSA-N	581.706	3.177	30	40	KGEB	biogenic
COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O	118921993	BULBTDPFRMAGQW-BLWUOPBSSA-N	524.662	3.472	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1	408951396	NEUUAHSQLSHVKH-UJPZYCPGSA-N	579.566	3.375	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OC)c(OCC)c1	408957135	SHRIENXPITUYJB-DEKUJFBWSA-N	668.485	3.219	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21	409389562	QJQUUXIJXJXEHA-QKJBWNOYSA-N	543.645	3.490	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCOC)cc1	17206838	VKYOZKBAKHFXOR-QHCPKHFHSA-N	514.600	3.117	30	40	KGEB	
N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c(=O)n1-c1ccccc1F	97981930	MJRXSOWWOROKPO-AIOSCHIVSA-N	655.155	3.496	30	40	KGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	101100234	DSTRAIJUHDDDPH-ZHHPLPSFSA-N	543.414	3.364	30	40	KGEB	
Cc1ccc(S(=O)(=O)O[C@H]2CO[C@@H](OCc3ccccc3)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1	104230775	PQGZJCKXPUEOKU-BKKFENPESA-N	548.635	3.085	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC	408929402	JHFOEKOJOKVESU-QECFJDBTSA-N	504.346	3.164	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1	408934812	DBOGNAXBJVCEOA-QCHPHUCNSA-N	508.983	3.082	30	40	KGEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1	3369271	JEMBZPBVMMXTNG-SANMLTNESA-N	572.688	3.241	30	40	KGEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	12555200	HGRGQRLTNIZEGD-OEAKJJBVSA-N	504.956	3.209	30	40	KGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	32508194	CQIXIQUORLIMEG-SFEXGQDGSA-N	512.394	3.135	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1	70696985	JRXNKDUIHNHCDO-CBFGIIHWSA-N	595.689	3.127	30	40	KGEB	biogenic
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(Br)c1OCC(=O)O	100947908	JNJABCLOYAGBOY-DHRITJCHSA-N	558.393	3.132	30	40	KGEB	
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118921739	RBABBIFBGXJHEC-ZKTOYSSWSA-N	532.634	3.076	30	40	KGEB	
N#CC1(c2ccccc2)CCN(C(=O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC1	252509132	YCWKVBZGZLJFBB-UHFFFAOYSA-N	535.648	3.137	30	40	KGEB	
C=CCOc1ccc(Cl)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408939158	AZIALOOOHQETED-CBLWXDATSA-N	559.019	3.425	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(C(=O)OC)cc2)o1	408939306	BCFUXFVYKQJRAZ-DJWYDINGSA-N	592.605	3.254	30	40	KGEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(I)cc(I)c1OC	409128414	DWGKWHWSBCQUIX-ZDUSSCGKSA-N	581.144	3.369	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)c(OC)c1	1531268637	QBKBOXLWUXAIIV-BHGWPJFGSA-N	504.337	3.474	30	40	KGEB	
CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	98046928	QTUMVERORAUJPW-WJOKGBTCSA-N	594.734	3.302	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NC[C@@H](C)O)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547138201	AULJITJIBWQGLP-PHWJNQLYSA-N	588.009	3.492	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H](CC(=O)O)c1ccccc1	70697094	VHXRBFDBXXELMF-XAEUUPRPSA-N	621.727	3.263	30	40	KGEB	biogenic
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	82191059	XNHRBIJAGRMSSF-SUJXZNQNSA-N	632.622	3.318	30	40	KGEB	
CC(C)(CC(=O)O)CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118927034	MVPVXCSJBOFTSP-IITBGHJMSA-N	504.620	3.224	30	40	KGEB	
C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O	257552549	UFIFFDILGAASQL-SJKSDSECSA-N	528.642	3.231	30	40	KGEB	endogenous,in-man
Cc1ccc(OS(=O)(=O)c2ccc(I)cc2)c(/C=N/N=C2\NC(=O)[C@H](C)S2)c1	8387241	AYZQBMKWVVUACR-QDBSGRMGSA-N	529.381	3.309	30	40	KGEB	
Cc1cccc(OCCOc2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)c1	8407708	KFPWFQPFWZMQPZ-XHLNEMQHSA-N	518.618	3.362	30	40	KGEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223221045	XCUKCVJDDCMDFU-SSEXGKCCSA-N	607.729	3.037	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408927803	YAEILJFBNAPZIO-PNZYDNNZSA-N	674.513	3.441	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409385755	CNRRMUDQZZSGPA-MYXKAAJQSA-N	529.618	3.098	30	40	KGEB	
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O	118921991	BULBTDPFRMAGQW-JUOVKJTLSA-N	524.662	3.472	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC)C2=O)cc1I	409229617	RXIVQZDVOJQVGY-XYOKQWHBSA-N	524.096	3.373	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	635426	TTYRUCYQSLBYQN-NXLSWJSLSA-N	529.618	3.098	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Br)c1	6023850	NQQKWUYOJJBUDF-HXUWFJFHSA-N	537.432	3.314	30	40	KGEB	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	97981576	RZPSQEDMHGCWHK-UHFFFAOYSA-N	538.651	3.408	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(CC=C)c2ccccc23)cc1	98047229	OYWZLWMHKVXACE-HKBQPEDESA-N	543.620	3.239	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@]23C(=O)N(CC=C)c2ccccc23)cc1C	98047880	XGKNKECPCSKTSA-HKBQPEDESA-N	543.620	3.157	30	40	KGEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@H]1CCCO1	112361588	ZDETUPQXGBVAGN-CJEPNMESSA-N	530.672	3.385	30	40	KGEB	
COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(I)c1OCC(N)=O	408529016	GKNOPWWUBSBXAA-DHDCSXOGSA-N	509.325	3.056	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)cc(Br)c1O	408957371	SUWRERGPSLXWAX-GSFXBFHASA-N	597.850	3.329	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	2185095	QBNXPXDPEWFLRU-PBMMVTTKSA-N	503.624	3.429	30	40	KGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32506513	ZYNTYTKLQAWXON-UECIEQQWSA-N	513.410	3.441	30	40	KGEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@H](Cc3ccc(O)cc3)C(=O)O)ccc2C1=O	70700044	PLFOCKXSQUANJS-NUDQUTMZSA-N	549.532	3.225	30	40	KGEB	biogenic
COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(CCCN3CCOCC3)C2=O)c([N+](=O)[O-])c1	102962199	JBWWTIBLDRRWNA-OZSVZHKOSA-N	527.603	3.286	30	40	KGEB	
C=CCn1cc(/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408939175	AZNWGSXVDWHUBU-GCFPKEOMSA-N	547.612	3.348	30	40	KGEB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)cc2)CC1	9404824	AZCRTSSATSGTAB-MRXNPFEDSA-N	516.645	3.460	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c1C	97969068	PJKJOOYKYNPCAQ-VWLOTQADSA-N	555.628	3.126	30	40	KGEB	
COc1ccc(Nc2nc(=NCc3ccco3)nc(N/N=C/c3cc(OC)c(O)cc3[N+](=O)[O-])[nH]2)cc1	408729985	MKZSGTCOIKKGOX-BRJLIKDPSA-N	506.479	3.319	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042250	WZFRDVUESOOOKC-ZDZYTSRMSA-N	717.538	3.256	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	634280	MLKWHDUYNQSAMQ-MOBKVPTQSA-N	520.010	3.355	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](n2c(-c3ccc(C)cc3)cc(-c3ccco3)c(C#N)c2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5808683	OJDBOPGTTSDXSZ-QHPYGSKZSA-N	606.584	3.211	30	40	KGEB	
CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)cc1	9286830	JVWQJILINXQGMB-SVOCCOSCSA-N	512.547	3.348	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102864464	HVYORBNAZDAOCJ-ZHHPLPSFSA-N	507.543	3.430	30	40	KGEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@@H]3[C@@H](COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@H]23)cc1	104090116	XSMWSAVESVRFGX-UEQSERJNSA-N	570.682	3.454	30	40	KGEB	
N#Cc1ccccc1COc1c(I)cc(I)cc1/C=C1/NC(=O)N(CC(=O)O)C1=O	408595003	VGGWMRGWQJAAIR-OMCISZLKSA-N	629.148	3.324	30	40	KGEB	
O=[N+]([O-])c1cccc(S(=O)(=O)/N=C2\C=C/C(=N\S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c1	100556626	YNTJWWKJHNNAMO-MBALSZOMSA-N	526.508	3.429	30	40	KGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102499051	XAALXSWGSKBRIZ-MOBKVPTQSA-N	531.403	3.220	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	102823112	OHNWNALKMQIPFK-NPJIAGGLSA-N	557.628	3.017	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc(Br)c1O	102885585	TXNOKYLXIYATFB-HJFSGKHBSA-N	531.403	3.470	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	103786874	PWHAXUKUYDUHPL-QKSFETHESA-N	533.606	3.108	30	40	KGEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	257474672	LMJMTWXDWFWZHV-KADXESQPSA-N	560.728	3.291	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(C(=O)OC)cc2)o1	408939310	BCFUXFVYKQJRAZ-QGSRPVLBSA-N	592.605	3.254	30	40	KGEB	
C#CCOc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408952917	OHWDMUWRYKUVNE-LZSVTYFGSA-N	645.507	3.380	30	40	KGEB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	2120713	JTPVDMVNAOFKNC-GJFKPFFXSA-N	517.607	3.443	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCCC2)cc(OC)c1OC	41543423	JCKQTCUSQFGZTL-DEOSSOPVSA-N	524.570	3.158	30	40	KGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102860491	FVBIBZUHSOIOFD-IUKMQXEJSA-N	510.587	3.247	30	40	KGEB	
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1	103764035	WVDNHYOJCCBING-CLCAUBNZSA-N	617.685	3.055	30	40	KGEB	
CC[C@@H](C)NC(=O)CCC(=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	118919113	MIJFYFCMXLDURB-PGTSJTMESA-N	517.663	3.027	30	40	KGEB	
O=[N+]([O-])c1cc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)ccc1Br	408721095	KKLVZECNFJLRBD-ZBKNUEDVSA-N	534.128	3.479	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OC)c2ccccc12	408937893	AEEAYMZVZBQOGE-QJMCHEQVSA-N	548.596	3.369	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(C(=O)O)c2)c1C	408939226	BAOFWWCSEZDVFC-ZXRVEBJPSA-N	605.648	3.313	30	40	KGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(N)=O	1531317348	DNANGKWBKFQBEK-LGJNPRDNSA-N	500.397	3.314	30	40	KGEB	
Cc1cn([C@@H]2C[C@@H](OS(C)(=O)=O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O	5085206	NLAIOTWSOVURMN-PVHODMMVSA-N	562.644	3.486	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC	105501114	NBZFCWGYYXPGEZ-VVNKCDPRSA-N	534.590	3.100	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC	408799845	IISMBQDVQCKZRL-GZTJUZNOSA-N	546.317	3.377	30	40	KGEB	
CCCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408946064	IBDOVRNFMVDKDL-PSTCCKRPSA-N	570.643	3.395	30	40	KGEB	
C#CCOc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408952923	OHWDMUWRYKUVNE-VQUZJZKESA-N	645.507	3.380	30	40	KGEB	
COC(=O)[C@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br	409409715	WNVJBPOCRXQFKQ-UQXKVLDMSA-N	556.207	3.302	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	38140050	OHKFTGWDTBIWFK-HXUWFJFHSA-N	525.539	3.426	30	40	KGEB	
C=CCOc1c(Cl)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OCC	409094969	GVGWRXJXUQKCKZ-UHFFFAOYSA-N	567.089	3.428	30	40	KGEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1	409285221	WRRPQUVHJWHNLN-UHFFFAOYSA-N	513.392	3.402	30	40	KGEB	
CCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)c1nn2c(nc(=O)c3ccc(Cl)cc32)s1	13133262	DLRJTIIDIKHOBK-IWIPYMOSSA-N	500.880	3.080	30	40	KGEB	
CC1(C)O[C@@H]2CO[C@@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)C[C@H]2O1	70665208	OKZZRPQCLDFIMW-GEAZFVMCSA-N	560.684	3.189	30	40	KGEB	biogenic
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1	70700718	MEUGPRHUNMHHIM-UVIUNBAQSA-N	643.774	3.053	30	40	KGEB	biogenic
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(CC=C)c2ccccc23)cc1C	98047881	XGKNKECPCSKTSA-WJOKGBTCSA-N	543.620	3.157	30	40	KGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\C(Cl)=C/c1ccc([N+](=O)[O-])cc1)n2CCOc1ccccc1	100711234	SXAWYGOUGRRKIR-ZISZJEGSSA-N	509.910	3.088	30	40	KGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102881935	JKOVASMUJCCKDP-CZNAVJSXSA-N	538.597	3.009	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918824	OXVOAORBHZGQNY-SLSJWOFHSA-N	555.716	3.416	30	40	KGEB	
C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]34C)[C@H]12	1903846635	ISNDTNDJSXYNKT-SYQQNZDKSA-N	750.967	3.377	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](CO)NC(=O)c1ccccc1	95117303	XHEQCPJWHPOYLR-LJQANCHMSA-N	522.656	3.470	30	40	KGEB	
Cc1ccc(S(=O)(=O)NN=C2[C@H]3C=C[C@@H]4C(=NNS(=O)(=O)c5ccc(C)cc5)[C@@H]5C=C[C@@H]2C5C34)cc1	101049139	PFYGTCNJIUSWIY-QVGYUHCVSA-N	522.652	3.136	30	40	KGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	102621842	DQJLCENSMTWDIC-SBXHHDGASA-N	528.577	3.384	30	40	KGEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)C(F)(F)F)C[C@@]21C	118926435	BAPGIVXYIWMZIY-WISLBOHZSA-N	500.510	3.466	30	40	KGEB	
C=CCOc1ccc(Cl)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408939161	AZIALOOOHQETED-DTKWVCNXSA-N	559.019	3.425	30	40	KGEB	
Cc1ccnc(NS(=O)(=O)c2ccc(NN=C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)n1	1563192	BFJBCUOZOVCSQB-UHFFFAOYSA-N	527.566	3.349	30	40	KGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC(C)(C)C)c1cc(OC)c(OC)c(OC)c1	12490532	DILPQPLWDITPCF-NRFANRHFSA-N	503.621	3.174	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318871	NUBOTEHOWWKKJQ-QKGRYLSMSA-N	545.683	3.433	30	40	KGEB	
O=S(=O)(c1ccc(N2CCOCC2)c(NC(=S)N/N=C/c2ccc(Cl)cc2Cl)c1)N1CCOCC1	102934198	WHAPQOCYEPBEBC-MFKUBSTISA-N	558.513	3.171	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)cc1	408844854	DDIHDGRGSRIBBN-YMSBRDKKSA-N	504.564	3.092	30	40	KGEB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccco2)C(C(C)=O)=C(C)N=3)c(Br)cc1O	13915659	ZGHZEDKLVOXUAJ-KYSILRCISA-N	503.374	3.284	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	20190379	UYGAZPPEHWFLQS-JBZDTAIVSA-N	519.616	3.319	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	226816446	PNRFLVPPAIXYDU-XZCKFHRVSA-N	559.666	3.153	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](OC[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	575417200	WEDQXMFONKFJMH-BWXVNLBESA-N	977.966	3.272	30	40	KGEB	in-vitro
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(N)=O)c(OC)c1	1531163057	JLGOLCXVVHHDMT-KIBLKLHPSA-N	599.223	3.471	30	40	KGEB	
NC(=S)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1	408995619	MNVFUXPAGPBTKG-IFRROFPPSA-N	581.173	3.340	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccccc1OCC(=O)O)C2=O	524731738	JAAJVCCIILTNKA-AWNXRPDDSA-N	541.940	3.301	30	40	KGEB	biogenic
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	32505926	YKLMINCRCLJXQZ-ORYFHMHCSA-N	511.021	3.210	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCCC2)cc(OC)c1OC	41543420	JCKQTCUSQFGZTL-XMMPIXPASA-N	524.570	3.158	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1	70692248	LJDZMIKZXAGKFP-OJFRAHHNSA-N	595.689	3.055	30	40	KGEB	biogenic
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)N[C@@H](C(=O)O)[C@@H](O)c1ccccc1	70698464	NWOFFNFNWVQAQS-XQVGSRGZSA-N	609.716	3.445	30	40	KGEB	biogenic
C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	95100258	ARIWWMJEQPXFKH-BMCFENQRSA-N	518.603	3.321	30	40	KGEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101318047	PNRFLVPPAIXYDU-GKVDLXSRSA-N	559.666	3.153	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c(C)c1	102865697	LGZYKKZZKXQJSX-IUKMQXEJSA-N	510.587	3.165	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC#N)c(OCC)c1	408952420	OBHAIPBPAZRESZ-LDWMVPOBSA-N	646.495	3.271	30	40	KGEB	
C#CCOc1c(I)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408955810	QVSICNGKMDMNLE-VQUZJZKESA-N	692.507	3.222	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036849	MGNRLDOUFDBUAS-JYXZFHPPSA-N	626.087	3.305	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)c([N+](=O)[O-])c1	1531340817	OENRFPJQOKQIBC-AUEPDCJTSA-N	519.308	3.374	30	40	KGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147284	IQYMOACPSCNVDS-LBEKAKSKSA-N	503.599	3.451	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	67283931	QDMRNONJSCYPEJ-RHZWSATBSA-N	532.571	3.233	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN(C)C)cc1	98047948	LJOBBVGFEYZHCV-VWLOTQADSA-N	541.670	3.400	30	40	KGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(F)cc1	102800518	GBIQZOSTRMHFIX-HOGKFDNTSA-N	502.564	3.068	30	40	KGEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118921769	WSADXMODJOJOJD-KYWWDYBDSA-N	634.774	3.453	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(O)c(OCC)c1	408949502	LPEQIXPACHLOPL-LZUCMQGPSA-N	607.458	3.074	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1C	102929446	QWRAUUSIDUEKNC-IUKMQXEJSA-N	510.587	3.165	30	40	KGEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409097537	GXUFMUCAMGDBIE-INZJWMLVSA-N	515.635	3.124	30	40	KGEB	
Cc1ccccc1-n1c(=O)/c(=C/c2cn(-c3ccccc3)nc2-c2cccs2)s/c1=C(/C#N)C(N)=O	33591006	PINOCRNHCIUGMY-DUQVCPFTSA-N	509.616	3.110	30	40	KGEB	
CCOC(=O)[C@@](NC(=O)Nc1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1C)(OCC(F)(F)F)C(F)(F)F	103127115	VBMYYRULVHZACM-DLBZAZTESA-N	558.350	3.440	30	40	KGEB	
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N(C)C)C1	103764007	VPJHKEUBESNTPJ-PMFZIYJTSA-N	575.648	3.284	30	40	KGEB	
C=CCOc1c(Br)cc(/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1[N+](=O)[O-]	408948515	KOWXPYSQSPAACQ-HMWBBYHBSA-N	648.467	3.443	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(-c4nnn(CC(=O)O)n4)cc3)C[C@H]1C)C2=O	604405553	QDHRGSAEVAABFD-YDBLSZJJSA-N	539.932	3.014	30	40	KGEB	biogenic
Cc1ccc(S(=O)(=O)Oc2ccc([C@@H]3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)cc2)cc1	2363579	UNCSMVRYFISXGP-JOCHJYFZSA-N	541.585	3.325	30	40	KGEB	
COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(OC)c(OC)c3)cc2)nc(OC)n1	8690294	RYMWLGRFYPITEC-QXMHVHEDSA-N	500.533	3.120	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	20265504	BBDYKWSASLBTJY-RUZDIDTESA-N	508.571	3.179	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc2c1OCO2	96335834	XVYVMNAIGHYWFT-QHCPKHFHSA-N	519.510	3.060	30	40	KGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	102499675	NFKQLQCHNPAZHZ-ZHHPLPSFSA-N	507.543	3.430	30	40	KGEB	
Cc1cc(N2CCN(C)CC2)ccc1N(S(=O)(=O)c1ccc(C#N)cc1)S(=O)(=O)c1ccc(C#N)cc1	102853542	XXHKXCVJPSRIFM-UHFFFAOYSA-N	535.651	3.074	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2C)o1	408946933	IYKVJFTVFNMVND-FJZWTQSASA-N	592.605	3.474	30	40	KGEB	
C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)C(=O)NC1(C#N)CCCCC1	13097397	AFDIYDLKIUOYAO-OAQYLSRUSA-N	527.716	3.411	30	40	KGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837217	IYJFRNXUFWTJIH-BCHFMIIMSA-N	504.583	3.485	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cccc(OC)c21	100909696	DJMJDTACQWOMRA-CGZGMLGNSA-N	501.630	3.436	30	40	KGEB	
CC(C)[C@@H](NC(=O)CCC(=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)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	150345000	JRBSQVCJFAEFQM-ISJYEQPXSA-N	708.849	3.066	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccccc1OC(C)C	408944938	WBJSLYQSWMEZTL-ZDQFFALBSA-N	547.633	3.496	30	40	KGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)OC	409340721	ALFOBWKVMMKHMK-UHFFFAOYSA-N	555.179	3.460	30	40	KGEB	
CCOCCN(CCOCC)C(=O)c1csc(Nc2cc([C@@H]3CCCN(CC#N)C3)nc(C)n2)n1	585293231	DPPHEQXILLCQHL-LJQANCHMSA-N	501.657	3.203	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	8816790	GNULGJKOWDJUTF-XMMPIXPASA-N	520.586	3.346	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)c(OC)cc2OC)cc1	32505782	JHKRWQVWYRCAMY-LBINKXCOSA-N	511.021	3.210	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101318051	PNRFLVPPAIXYDU-MOBKFGSQSA-N	559.666	3.153	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	408919700	BNYJFPFUZBSWDK-FCKOQQNDSA-N	535.647	3.431	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(C)c(Br)c1	408938608	AUVJSPZSUGUAAS-YNQPSPPSSA-N	561.433	3.278	30	40	KGEB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccco2)C(C(C)=O)=C(C)N=3)c(Br)cc1O	13915657	ZGHZEDKLVOXUAJ-KHVWPYCOSA-N	503.374	3.284	30	40	KGEB	
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(C)cc1	36556738	MMSXINWXYSMOQB-QSHYGACDSA-N	530.643	3.235	30	40	KGEB	
COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2CCCN2CCOCC2)cc1	96400501	UZLRYPDZCHDNTE-GOTSBPSXSA-N	527.603	3.286	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409085515	ZPYXIMQNGUXIRB-RQLGBQGVSA-N	568.449	3.472	30	40	KGEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1I	409106172	MSNFHWPJXRUDLY-LDADJPATSA-N	515.307	3.143	30	40	KGEB	
COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	4195830	HSVXJVVVAXYIKU-WPWMEQJKSA-N	548.629	3.401	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F	59418313	FUNQQSXZWGTOON-OGLMXYFKSA-N	507.570	3.481	30	40	KGEB	
CN[C@@H](CC(C)C)C(=O)N[C@H](C(=O)CCCCCCC(=O)[C@H]([C@H](OC(C)=O)[C@H](C)CC=O)N(C)C)C(C)C	77269960	DIZXHMGPGJSRNA-PHGATKIXSA-N	539.758	3.327	30	40	KGEB	in-vitro
CC1(C)CC(=O)C(CCS(=O)(=O)OCC(F)(F)C(F)F)(CCS(=O)(=O)OCC(F)(F)C(F)F)C(=O)C1	100484796	VIODOCDOPMRQCP-UHFFFAOYSA-N	584.500	3.205	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	101316544	OSHBMKJWVFJJHX-ZQOKMPJBSA-N	573.693	3.148	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c1C	102873442	KPEOLWIPEMPQMF-WENBPLFZSA-N	504.381	3.164	30	40	KGEB	
C[C@]12CC[C@@H](OC(=O)C[N+](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](C(=O)C[N+](C)(C)C)C[C@@]12O	118921673	URSFWTKYUPPADT-ANCXHYIPSA-N	574.803	3.363	30	40	KGEB	
C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCC	408946345	IORBBVOSDRUOCT-AVMFPXLXSA-N	552.628	3.334	30	40	KGEB	
CCCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408958817	WUJRFBOOPANKFJ-WOEPFXTOSA-N	556.616	3.005	30	40	KGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c([N+](=O)[O-])c1	409311465	GFBVVQWFMSSQKA-GFCCVEGCSA-N	502.325	3.327	30	40	KGEB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3c(F)cccc3Cl)c2=O)=C(C#N)[C@H]1c1c(F)cccc1Cl	2214547	IPOMYEICCIZIHM-XUKORKDYSA-N	534.371	3.486	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(OC)c1	9358560	YPGCNJDJOJOVQN-DEOSSOPVSA-N	528.627	3.485	30	40	KGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20265035	HUGCWWXLMFEQHI-RUZDIDTESA-N	510.587	3.403	30	40	KGEB	
Cc1ccc(C)c(N=c2nc(N/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)[nH]c(N3CCOCC3)n2)c1	408718446	OEWLOTGOCHQPAI-WYMPLXKRSA-N	543.382	3.313	30	40	KGEB	
C=CCOc1c(Br)cc(/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1[N+](=O)[O-]	408948516	KOWXPYSQSPAACQ-RLWAIIQZSA-N	648.467	3.443	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O	97967467	FZXFSDIFIVBHEO-IQMFZBJNSA-N	573.440	3.397	30	40	KGEB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=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	150402853	BXZQVTPQVZHJNP-YLRHNEOFSA-N	660.764	3.271	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1	408934549	LVSFELFHNSZLLP-AIAVXMCLSA-N	520.607	3.380	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OC)c(OCC)c1	408958796	WUAJVNKSHQMTBL-ALUZHPLXSA-N	621.485	3.377	30	40	KGEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	32502674	WRMJJZIVZMIRBT-WRBPGETISA-N	513.685	3.394	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	85907169	IJZDOQVNDUAEQV-DKBVLJLISA-N	506.665	3.141	30	40	KGEB	
COc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)C(=O)C2)cc1	100428828	HCPPNERLILGCMR-UHFFFAOYSA-N	534.701	3.480	30	40	KGEB	
C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(C(=O)OC)ccc21	101094583	PDYZUGSCCZHCAI-BOKHOTKZSA-N	524.045	3.118	30	40	KGEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1	409285349	TZEZIICGCHWSAG-UHFFFAOYSA-N	543.418	3.411	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409357726	JPGXLYAVGUHBRD-HXUWFJFHSA-N	548.669	3.467	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(C)o1)C2=O	824567127	NNWWWHIBVUSVGX-ZVAKJRDMSA-N	567.982	3.091	30	40	KGEB	biogenic
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c([N+](=O)[O-])c1	1531339524	UQJDUQKMUHWRHK-LUKCILAXSA-N	532.351	3.336	30	40	KGEB	
N#Cc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c2nc[nH]c(=O)c12	5544747	HVJIZKAPCMQVIJ-JAVQUFKRSA-N	605.563	3.197	30	40	KGEB	
O=[N+]([O-])c1cc(Br)cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c1O	100935081	XIINQEORBNXRTJ-FOKLQQMPSA-N	533.318	3.413	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	102931020	FLOQZLKWLRGKKE-JBCNATCCSA-N	501.923	3.011	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OCC	408971169	NIIZBZJDUUADLH-QVOHLBINSA-N	606.697	3.243	30	40	KGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(N)=O)c([N+](=O)[O-])c1	1531209971	PWHVSCZWYNMSAO-VROXFSQNSA-N	502.325	3.111	30	40	KGEB	
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C/c2cccc(OC)c2OC)c(=O)n1-c1ccccc1	12273798	MGXBLUFXKHLVSY-WTQDJGMVSA-N	513.575	3.067	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1	20265176	NYNZLMYFAPQJHX-DEOSSOPVSA-N	508.571	3.179	30	40	KGEB	
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2)c(OC)c1	22827145	HFJANMDMQRXKCD-ZDPPFTNDSA-N	503.577	3.236	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409039460	GQFBDCMMRDPRQM-LKWZWFHSSA-N	670.538	3.414	30	40	KGEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409231666	FDXAELKNMDKPBU-LICLKQGHSA-N	514.332	3.010	30	40	KGEB	
C=C1[C@@H](C)C[C@H]2CC[C@H]3O[C@@H](CC[C@]45C[C@@H]6O[C@H]7[C@H](O[C@@H]8CC[C@@H](CC(=O)C[C@H]9[C@H](OC)[C@H](C[C@@H](O)CN)O[C@@H]9C[C@@H]1O2)O[C@H]8[C@H]7O4)[C@@H]6O5)CC3=C	1529022428	UFNVPOGXISZXJD-PEBUJVPOSA-N	729.908	3.438	30	40	KGEB	
COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1OC	8951707	DUMNGINNCPJIQN-FDMNRBBWSA-N	511.603	3.297	30	40	KGEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)cc1OC	16740633	UVHYNGLAFMEHFO-KLQLYEPUSA-N	511.419	3.382	30	40	KGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	102517157	HTJPBMMCXKRFEG-IUKMQXEJSA-N	510.587	3.165	30	40	KGEB	
C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OC	408950719	MMRTZSIYSOLZAR-NCUQGLLISA-N	582.654	3.343	30	40	KGEB	
CC(=O)OCC(COC(C)=O)c1c(O)c2c(c(OC(C)=O)c1OC(C)=O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C2=O	95101032	CXMAFQIPORUQJN-XFSFLGPDSA-N	646.642	3.476	30	40	KGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102535631	BFRLFKNWHMBZJW-SBXHHDGASA-N	505.527	3.184	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)cc(I)c1O	408953710	OWTROAZKXSAVKF-HYZBOETOSA-N	644.850	3.171	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(I)c1OC	408959479	ZWMGDXMZVRKSSQ-NCXTUDGVSA-N	658.877	3.474	30	40	KGEB	
CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)cc1	409303950	IPQJTWLHQUNMQE-UHFFFAOYSA-N	529.372	3.434	30	40	KGEB	
C=C1C(=O)O[C@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@@H]12	585660615	GBKBPIXSSQJOPJ-AIBHSURCSA-N	502.560	3.042	30	40	KGEB	biogenic,in-vitro
C/C=C(\C)C(=O)O[C@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]32)[C@@H](C)[C@@]1(OC(=O)C(C)C)C(C)C	2061000776	VILUKIURRNXUAO-RCKZASMJSA-N	532.674	3.290	30	40	KGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	16742409	IWLXBRCGCDQKAQ-PMERELPUSA-N	531.609	3.073	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	103788147	IFJGBMBQAZSPAS-RISWYLRJSA-N	572.643	3.302	30	40	KGEB	
C/C(CC(=O)Nc1ccc(NC(=O)/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)cc1)=N/NS(=O)(=O)c1ccc(C)cc1	104292182	BDZXUBWQVBLGJZ-IZDIRFCDSA-N	598.707	3.279	30	40	KGEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(F)cc3)n(-c3ccccc3)c2=O)cc1OC	9347699	RPPGRGJDZYKVSM-LWHAXBPHSA-N	501.539	3.197	30	40	KGEB	
Clc1ccccc1COc1cccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	33396267	GAPZATJXLXQHMD-PKAZHMFMSA-N	509.998	3.223	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccco1	70692238	CRIICJDNDMRGCA-BEPFFVSASA-N	539.625	3.230	30	40	KGEB	biogenic
C=CCOc1c(/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(I)cc1OC	408958499	WBBVDZZKZYBYHK-QERSVGBZSA-N	680.496	3.385	30	40	KGEB	
COCC(=O)Nc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1	604404227	ABZKSKVHBLDAPQ-PGSXWIQSSA-N	506.511	3.266	30	40	KGEB	biogenic
COc1cc(OC)cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)c1	13806500	FGCJWACYYITMIY-BGABXYSRSA-N	501.543	3.094	30	40	KGEB	
CCOC(=O)CCC[C@@H]1[C@@H]2SC[C@](NC(=O)c3ccccc3)(/C2=N/O)[C@@]2(O)[C@@H](NC(=O)c3ccccc3)CS[C@H]12	103601220	DBWVBLINPCKLCP-ODRQEENDSA-N	583.732	3.109	30	40	KGEB	
COC(=O)[C@H]1C[C@@H](O)CN1C(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918575	IZJKGRBRKWWWLE-XHZUVERYSA-N	515.647	3.345	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408936733	PRQXEGPSQKYGQT-MLGNGQMDSA-N	550.633	3.389	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OC)c(OCC)c1	408958798	WUAJVNKSHQMTBL-HMWBBYHBSA-N	621.485	3.377	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	97969480	ZKWQZSWNVJQUFB-DEOSSOPVSA-N	552.580	3.378	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cccc(OC)c21	100909692	DJMJDTACQWOMRA-JBKGGCNYSA-N	501.630	3.436	30	40	KGEB	
CC[C@@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(OC)c(OC)c5)C(=O)[C@H]34)[C@@H]21	101261979	HMBPECWNNWUOKS-NNOHPHMRSA-N	513.641	3.497	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102879568	RDMDCYXRSCDSAD-YDJIHCHBSA-N	512.588	3.494	30	40	KGEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223149666	GIVFVNRIQAYZGJ-GDLZYMKVSA-N	595.693	3.168	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OCC	408938276	HLQVCNSRFGVHEK-PNZYDNNZSA-N	553.036	3.481	30	40	KGEB	
COC(=O)[C@@H]1[C@]2(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]3(C=O)C2=C[C@]2(C)O[C@](C)(C(=O)OC)C(=O)[C@]12C	514288008	JEHYCVQFODYUES-ZDIJYKTMSA-N	532.630	3.365	30	40	KGEB	biogenic,in-vitro
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	1531157483	JQTRWRXQDOEEDG-MRUKODCESA-N	532.351	3.120	30	40	KGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	8817132	QYTRRNCJJRSUSO-NXLSWJSLSA-N	529.659	3.099	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8892477	SUQMMBFKXQDYFD-DEOSSOPVSA-N	507.543	3.460	30	40	KGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1OC	9312846	VMNOZWAWLPWGOD-HSZRJFAPSA-N	505.527	3.340	30	40	KGEB	
COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)cc1	118919039	IVAGXCRUCDZJRB-XLZLPKKNSA-N	593.717	3.256	30	40	KGEB	
C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)C[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@@H]1C[C@H]3OC(C)=O	253505602	YBAWMVOLVAQCKM-BLTRWCKHSA-N	518.603	3.322	30	40	KGEB	biogenic,in-vitro
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	20170986	HBXLFKUBEZJSMV-HSZRJFAPSA-N	514.575	3.260	30	40	KGEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1	102885078	BQQNJTZYZRPEDB-NPJIAGGLSA-N	508.571	3.001	30	40	KGEB	
CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	263601762	LMJMTWXDWFWZHV-DQAMAYCNSA-N	560.728	3.291	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1	408959294	ZBMOZOGAMNVGIR-IRFUYVAMSA-N	578.578	3.165	30	40	KGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c1	59418526	QGKDMJCTLWRBDE-IVNHJSRESA-N	503.624	3.429	30	40	KGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	97951569	BFUYIUXMDCOSKC-QFIPXVFZSA-N	531.403	3.377	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(N(C)C)o4)c(=O)n32)cc1OCC	101310682	OUWWLBNXOJOKCY-UQTDQPHJSA-N	537.638	3.421	30	40	KGEB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)OCCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)c1	226860846	JWZCXFCPPQDEMD-UHFFFAOYSA-N	504.860	3.101	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1	9210874	OUKSKTVJYNWBQS-QHCPKHFHSA-N	514.600	3.182	30	40	KGEB	
CC(C)(CNC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)[C@H](O)C(=O)O	118918972	XZFSKAUTOQNPFT-VLIQXBPSSA-N	502.652	3.437	30	40	KGEB	
C/N=C1/S/C(=C/c2cc(I)c(OC)c(I)c2)C(=O)N1C	408930425	WXURPFMDSSZGRL-AAALYJMCSA-N	514.126	3.436	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C(C)C)cc1	408943026	FABQZNBBOIQQTJ-DDFSSGQVSA-N	510.591	3.331	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	8816789	GNULGJKOWDJUTF-DEOSSOPVSA-N	520.586	3.346	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC#N)c(Br)c4)c(=O)n32)cc1OCC	408942325	XJCPOQOVLQMUHA-XKKBFUJGSA-N	598.475	3.480	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409390963	WPDQBENQPHWCTA-ZCCPQQFYSA-N	542.661	3.015	30	40	KGEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2	97958155	WMMCYLRLDZESML-KMBIYUNPSA-N	532.618	3.216	30	40	KGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(OCC)c21	100910123	COULQRHNMPNOCB-FVDSYPCUSA-N	521.624	3.294	30	40	KGEB	
O=S(=O)(/N=C(/Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccc(F)cc1F	102938302	IGRMQYFIDUNNOU-UHFFFAOYSA-N	521.567	3.233	30	40	KGEB	
CC(C)CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	102961150	XVQPBHGTTJUGOM-GOTSBPSXSA-N	548.662	3.463	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)ccc1O	408998996	VQCJWVDGYRGKFP-ZDGAQAAHSA-N	520.607	3.250	30	40	KGEB	
CCOC(=O)[C@H](C#N)C(c1cc(I)cc(I)c1O)[C@@H](C#N)C(=O)OCC	6547710	VEDZUARDCANIEL-VXGBXAGGSA-N	582.132	3.091	30	40	KGEB	
O=C1CSC(N/N=C2\S[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)N2Cc2ccco2)=N1	12580179	VVUNXDUMBCGGSY-PMFOQZQYSA-N	511.507	3.261	30	40	KGEB	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC[C@@H](C(N)=O)C2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	85896172	YUMLQNUDRZUHQE-RXNLHJQVSA-N	821.921	3.155	30	40	KGEB	
O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C1/C=C/C(=N/S(=O)(=O)c2ccccc2[N+](=O)[O-])C(Cl)=C1	102945669	TZHRUBPZLPPKSO-KGDRBKAHSA-N	510.893	3.155	30	40	KGEB	
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C2\CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1	102982447	WAKBSQZXJFXUOF-JJIBRWJFSA-N	548.530	3.227	30	40	KGEB	
CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408957654	UBMPYIXZYJPFAP-RLWCNIOGSA-N	638.459	3.210	30	40	KGEB	
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c1	409039134	WKSZWXCYUHYINU-RBXKPUFLSA-N	592.670	3.314	30	40	KGEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24147490	ZNSGRCQKOOQTQT-PMERELPUSA-N	533.625	3.297	30	40	KGEB	
C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C	100068422	WOKHREABHMWBBE-CNZAUHOSSA-N	520.619	3.423	30	40	KGEB	biogenic,in-vitro
C[C@@H](c1ccccc1)n1c(N/N=C2/C(=O)N(Cc3ccccc3)c3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	100673560	XSKXXMKHVNCFOI-LCYGGINZSA-N	519.565	3.396	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1C	102507803	DOALKFGSBAJXHG-UVDRRRQGSA-N	523.630	3.470	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O	102510839	JVHJRETUTTXUAJ-NPJIAGGLSA-N	510.587	3.250	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1Cl	102927795	ULPVSCYBQKRBIH-MOBKVPTQSA-N	516.978	3.120	30	40	KGEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)C(=O)[C@@]12C	604405221	NWCYJGWHFIURTG-NOORWFIYSA-N	557.559	3.237	30	40	KGEB	biogenic
NC(=O)COc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531384871	NXNGOIVZBSVSCU-RPPGKUMJSA-N	522.315	3.481	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(C)(C)[C@H](O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	59478082	NBPJXQDAKDHJEV-XUHAYGOMSA-N	514.663	3.274	30	40	KGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102502838	ORETYQPZSMNGAR-CJJGVWJISA-N	516.598	3.333	30	40	KGEB	
CC(C)(CC(=O)O)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118927028	MVPVXCSJBOFTSP-MZMAHJFPSA-N	504.620	3.224	30	40	KGEB	
COC1=C2CC(=CC1=O)NC(=O)C(=O)CC=CCC[C@H](OC)[C@@H](OC(N)=O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C[C@H](C)C2	263583719	VJUPWHCXVOBLIL-IXYYAGCISA-N	576.687	3.023	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1sccc1Br	408958141	VIKFPQPRZDEELY-YNKHZBRRSA-N	553.435	3.031	30	40	KGEB	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N/C=C1/C(=O)O[C@H](COC)[C@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)C(=O)O	1772591604	HQJZHFXXBXIRPD-NVXVLGACSA-N	706.789	3.277	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC	9260960	ZBWQQYOEKQUQDG-GMROUXNLSA-N	503.314	3.462	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC(F)(F)F)cc2)cc1	32507541	QAOFHWPYXMMMQV-XFPTVMCVSA-N	500.520	3.438	30	40	KGEB	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC[C@H](C(N)=O)C2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	85896170	YUMLQNUDRZUHQE-NWNQXILZSA-N	821.921	3.155	30	40	KGEB	
Oc1c(Br)cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(O)c1Br	100947760	WKIGEMPDXTVHNP-UFFVCSGVSA-N	527.221	3.454	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	102878950	CONRYZSNKQLXIJ-NXLSWJSLSA-N	552.580	3.221	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409084271	CIURBIRQXJJPMB-CSJROMOCSA-N	545.661	3.133	30	40	KGEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc1)C1=C(N2)c2ccccc2C1=O	2313516	LOBSGWOKJZBJSC-NRFANRHFSA-N	536.500	3.376	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	8897280	KMBLUFPFPAXUQX-RUZDIDTESA-N	502.571	3.100	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	101162722	ITRSKERMNDMXJX-QHCPKHFHSA-N	547.004	3.372	30	40	KGEB	
COc1ccc(/N=N\c2c(C)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2-c2ccccc2)cc1	104308880	GBUGBWQTPTUOGS-QTBNFFAMSA-N	522.583	3.461	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc5c(cc4[N+](=O)[O-])OCO5)c(=O)n32)cc1	408855051	CAOCVYVXMLLGFW-IZBTWGKQSA-N	549.561	3.000	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC)c(OC)c1	408958272	VKDPUYDGQCULLM-LXIFSBEASA-N	577.034	3.268	30	40	KGEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1	409168911	OICZAXNXHCJIQJ-NYWCVASISA-N	509.584	3.335	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531249503	PIYKMMFQADJCTL-MZJWZYIUSA-N	588.415	3.148	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n32)cc1	16682364	CSLXJAUHOZJCHP-FQWPPLDYSA-N	506.580	3.077	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN(C)C)cc1	98047947	LJOBBVGFEYZHCV-RUZDIDTESA-N	541.670	3.400	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408768995	KTZGETSWWWIJIA-DKOMQPSQSA-N	598.475	3.480	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(OC)ccc2ccccc12	408942034	DHIIPGJQRIWDCD-JQDFJLOASA-N	548.596	3.369	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC#N)c(OC)c4)c(=O)n32)cc1OCC	408947506	QGGHHJGOHZGDSM-HYIDZWCSSA-N	628.501	3.489	30	40	KGEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409404821	MIKDFNZMVACOFQ-UHFFFAOYSA-N	557.563	3.490	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(OC)c(OC)cc4OC)c(=O)n32)cc1	8445298	VZGVNZLFGPIYBQ-KMBIYUNPSA-N	550.633	3.389	30	40	KGEB	
CCOCCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	18251494	UPZYMVLOSCMILW-BGABXYSRSA-N	501.543	3.014	30	40	KGEB	
C[C@H](c1ccccc1)n1c(N/N=C2/C(=O)N(Cc3ccccc3)c3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	100673563	XSKXXMKHVNCFOI-WTFZCVHDSA-N	519.565	3.396	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCC)c([N+](=O)[O-])c1	408958956	XOMJVIMUEBGEKS-IRPDQSHZSA-N	636.456	3.277	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)c1C	1451602	OUSIIKLMNGZLHG-NRFANRHFSA-N	546.418	3.091	30	40	KGEB	
N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)s2)cc1	2626548	MAYYFOLRDDFMCV-UHFFFAOYSA-N	519.605	3.114	30	40	KGEB	
COc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F	8407830	GIPQJRGUKKSEAC-RDRPBHBLSA-N	522.581	3.323	30	40	KGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O	35361415	PPECFUNMFLWSTN-VSCXMJOKSA-N	501.620	3.257	30	40	KGEB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccco2)C(C(C)=O)=C(C)N=3)ccc1OCC(=O)Nc1ccccc1	97959935	UKYPEBPLAFLXJO-LMVGNEGFSA-N	543.601	3.443	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408941347	CUSMWKBYJQWTOP-AHAKOZCPSA-N	740.548	3.152	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	408983277	AGIANKVZXJLIPM-FOOJEKODSA-N	503.580	3.099	30	40	KGEB	
COc1cc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)ccc1O	604403847	AIBJFLCOAJBTAI-LEALQQJZSA-N	538.944	3.208	30	40	KGEB	biogenic
CO[C@@H]1O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	4769594	PDWWOWKJKIKWJV-HMQOUSPZSA-N	584.599	3.011	30	40	KGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	20219310	YHVRHVMYSNGVFT-AREMUKBSSA-N	520.582	3.323	30	40	KGEB	
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1	70700600	LRXUOKVWMAAERM-PTDJPFEXSA-N	595.689	3.091	30	40	KGEB	biogenic
COc1cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc(Br)c1O	97980875	IPPMLTGDFXYELB-SSDVNMTOSA-N	563.883	3.158	30	40	KGEB	
C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@H](O)C[C@H](C)O)C(=O)C2=CN1CCCC(=O)O	108227167	LREHNMAHTSUHBC-ZYQRGNAQSA-N	534.005	3.092	30	40	KGEB	biogenic,in-vitro
CN1[C@H]2C[C@H](OC(=O)[C@@H]3CC[C@@](C(=O)O[C@@H]4C[C@H]5[C@@H]6O[C@@H]6[C@@H](C4)N5C)(c4ccccc4)c4ccccc43)C[C@@H]1[C@H]1O[C@@H]21	252693559	DZKBRKKSFHBYIN-URHNMGLVSA-N	570.686	3.161	30	40	KGEB	biogenic
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1	9357171	QESZCLKEZRXXTC-NPJIAGGLSA-N	508.571	3.023	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	8438611	YVTCKYHMCLKFCQ-ZDGAQAAHSA-N	550.633	3.258	30	40	KGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Br)cc1	101062537	NZGTURZHNRWRCN-YDJIHCHBSA-N	516.348	3.111	30	40	KGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)O	103860392	GFCIJPJPGMNBAI-LICLKQGHSA-N	531.384	3.481	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C(F)(F)F)cc1	408948599	KTJXOKJUPJYZSO-YIJGJULPSA-N	536.507	3.226	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(F)c(F)c1)C2=O	604406364	RKBMVUYVXYEISC-INFYLKHNSA-N	599.974	3.467	30	40	KGEB	biogenic
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(CCC)c2ccccc23)cc1	100899451	WAWLXDMTNFYVEY-WJOKGBTCSA-N	545.636	3.463	30	40	KGEB	
Cc1cccc(-n2c(=O)/c(=C/c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)s/c2=C(/C#N)C(=O)N2CCCC2)c1	102964028	QMGOBTKFHGBOBS-OOVLAANKSA-N	543.649	3.231	30	40	KGEB	
COc1ccccc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	226452743	UZMKJTOCBFFISU-FDJIGHHASA-N	545.683	3.433	30	40	KGEB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)ccc1OCC#N	408970824	KTYHZGCVMVGVCA-NTWBUQQASA-N	607.685	3.133	30	40	KGEB	
COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	8897618	GEBFFQRTRJKEAW-AREMUKBSSA-N	516.598	3.490	30	40	KGEB	
CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C	13109743	XBHXMVLXIGANMA-UHFFFAOYSA-N	526.615	3.319	30	40	KGEB	
CN1CCN(c2nc(N/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1	100028309	GMVUYQCBGCQNJY-FSJBWODESA-N	573.368	3.098	30	40	KGEB	
COc1ccccc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101307188	UZMKJTOCBFFISU-YSQWPMOWSA-N	545.683	3.433	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC	105501117	NBZFCWGYYXPGEZ-PLQXQRLBSA-N	534.590	3.100	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc(OC)c1O	409015291	OMLJEVNHLKYQIT-OGRZUZBBSA-N	594.686	3.275	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	1531309974	GHEZCTGYYGPLLX-PGGKNCGUSA-N	522.743	3.419	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1	32506463	UZZBQMYYHIDZFR-QVYPKILJSA-N	513.410	3.441	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccncc1	70698268	GCKXKNGOBVNELQ-HQBDNJADSA-N	550.652	3.032	30	40	KGEB	biogenic
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@H]1CCCO1	97982122	ZDETUPQXGBVAGN-DUWBMHLUSA-N	530.672	3.385	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409387315	IIPDDFMAWFJDBN-ULWNEYHBSA-N	559.644	3.107	30	40	KGEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	1531384245	FSNLPDYYBLLLEK-STBIYBPSSA-N	543.536	3.100	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(OC)c1	9437008	AEADWQKPRXMBQJ-HSZRJFAPSA-N	514.600	3.095	30	40	KGEB	
C#CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c1	108062636	IMFFQAKMFKQGTO-XPCGLTFESA-N	517.563	3.027	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	255975660	HAKDQDAGZLXYNM-HSZRJFAPSA-N	639.662	3.476	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O[C@@H](C)CC)c(OC)c1	408947413	JEDKHOSGUTYIFX-XMDDALKESA-N	570.643	3.393	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1c(C)n(C)c2ccccc12	408959174	YOWUEQMRVNNFRF-NGOXHROLSA-N	535.601	3.007	30	40	KGEB	
C=CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408959437	ZQRYCJJHZNEAAV-VLBYHXBISA-N	589.045	3.434	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OCC	408971170	NIIZBZJDUUADLH-QWYUUOJISA-N	606.697	3.243	30	40	KGEB	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3nonc3nc2Nc2ccc(I)cc2)c1	2181598	VEHFOWHDHJBCJC-UFWORHAWSA-N	518.231	3.421	30	40	KGEB	
C=CCn1c(CCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	8433335	ZMRUQYJSRLCLLA-UHFFFAOYSA-N	590.687	3.224	30	40	KGEB	
COc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2-c2ccccc2)cc1	9290599	SJRGFPATYXIXPP-NIRKHDGLSA-N	513.575	3.067	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408942817	LIQYEGNNJITCQF-NIXSXDNJSA-N	562.644	3.226	30	40	KGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Cl	408944047	GEAOFFTWAGYXLJ-RGDPDCODSA-N	639.489	3.456	30	40	KGEB	
CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(I)c1OCc1ccccc1C#N	409382274	MKPFFHADXKJIPI-QGZVFWFLSA-N	515.311	3.316	30	40	KGEB	
C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]34C)[C@H]12	1903846632	ISNDTNDJSXYNKT-FFSWIAHOSA-N	750.967	3.377	30	40	KGEB	
O=C(/N=C/NOCC(=O)N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1	12960203	NCPXPSPUVLQIEB-UHFFFAOYSA-N	600.053	3.261	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)c(OC)cc2OC)cc1	32505780	JHKRWQVWYRCAMY-AFNQKOGSSA-N	511.021	3.210	30	40	KGEB	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CCN4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	118921685	BPEFBUCRELMZJR-PKSCJOPNSA-N	644.850	3.137	30	40	KGEB	
CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c(OCC)c1	408957339	SSQLSJVQQXXXNK-MLPXVHMNSA-N	556.616	3.005	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@@H](C)C(=O)NCc2cc(=O)n(C)c(=O)n2C)c2ccc(SC)cc2)C(=O)C[C@H]1C	1547138912	HYXXCVUGKSLVRX-XCGDCDMOSA-N	755.246	3.206	30	40	KGEB	biogenic
CCOC(=O)[C@@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1	38152194	FORQBKKGQBHPBA-OAHLLOKOSA-N	547.427	3.293	30	40	KGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cnn1-c1ccccc1	102530720	BLYLQEOBXFDUPS-IUKMQXEJSA-N	504.562	3.464	30	40	KGEB	
CCOc1ccccc1-n1c(=O)/c(=C\c2ccc(C#N)cc2)s/c1=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	150467307	ILYXTFRJEMZBBB-AEHJHCBVSA-N	639.759	3.486	30	40	KGEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1	2783016	FBHMPWPPVAVJLV-BUVRLJJBSA-N	517.585	3.042	30	40	KGEB	
C[C@H](Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)C(=O)NC1(C#N)CCCCC1	13097398	AFDIYDLKIUOYAO-NRFANRHFSA-N	527.716	3.411	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	97947676	OHNWNALKMQIPFK-ZCCPQQFYSA-N	557.628	3.017	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc(OC)c4OCC#N)c(=O)n32)cc1OCC	408948406	RLAYPKJHKWMWNO-NXAROGRYSA-N	628.501	3.489	30	40	KGEB	
C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC	409124124	GWJLAEOBEVZNJQ-WOJGMQOQSA-N	511.394	3.308	30	40	KGEB	
N#CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC(F)(F)F)cc1	3340028	RSKREOLBNAAIKD-UHFFFAOYSA-N	525.534	3.469	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5956366	DVTUVARBTBDACU-VEGUDHRVSA-N	572.592	3.094	30	40	KGEB	
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(OC)cc2)C1	8853739	DFERTZLBFWSHOV-DUYBAWCLSA-N	517.608	3.319	30	40	KGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	9312907	IFABLQCFUDOIQD-NPJIAGGLSA-N	510.587	3.252	30	40	KGEB	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)NCC(C)(C)[C@@H](O)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70697343	AAMAVZLXHPHUDQ-PUOCBGNTSA-N	617.736	3.301	30	40	KGEB	biogenic
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317645	PNFVDAXPODRUKZ-MOYGZLJBSA-N	531.656	3.392	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccccc1	118919075	CMCYCIPNYGLXHF-AAXFWFPKSA-N	563.691	3.248	30	40	KGEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118921771	WSADXMODJOJOJD-IBEWOVTRSA-N	634.774	3.453	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408936263	OYFSPFVLTYOFMP-KXERKJKRSA-N	583.062	3.490	30	40	KGEB	
CC1=C/C(=C2\C=CC(=NN=C3C(S(=O)(=O)O)=CC4=CC(=S(=O)(O)O)C=C(N)C4=C3O)C(C)=C2)C=CC1=NN=C1C(=O)c2c(C)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O	409415919	XQKDYNLKSNXDSD-RUWSDYHTSA-N	871.906	3.372	30	40	KGEB	
CCCCCCCCN1C(=O)/C(=C\c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	100913885	AFHOBNFLQRBJCA-XUTLUUPISA-N	529.732	3.371	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Br)cc1	6079771	RWSPWPMIAGKSEU-HXUWFJFHSA-N	537.432	3.314	30	40	KGEB	
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c2=O)cc1	9281845	LXTNWRQIERYKRK-CZRYGKRYSA-N	509.587	3.444	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c2c1OCO2	100255764	VNAAMODWSOTRRY-JOCHJYFZSA-N	549.536	3.069	30	40	KGEB	
COC1=C2CC(=CC1=O)NC(=O)C(=O)C/C=C/CC[C@H](OC)[C@@H](OC(N)=O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C[C@H](C)C2	100504484	VJUPWHCXVOBLIL-VDBXVQFDSA-N	576.687	3.023	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	101162755	VOCOURLJFQPXBA-JOCHJYFZSA-N	531.403	3.464	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1C	102928353	HPUYFHSBKSXPHB-IAMBOQNYSA-N	515.994	3.216	30	40	KGEB	
C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3[C@@H](O)C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O[C@@H]6CC[C@H](O[C@H]7C=CC(=O)[C@H](C)O7)[C@H](C)O6)C[C@@]5(O)C=C4)O[C@H]3C)O[C@H]2C)C=CC1=O	257808866	YHSTYYHRDFATAQ-NNMZHZHKSA-N	934.985	3.395	30	40	KGEB	in-vitro
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc([N+](=O)[O-])ccc1OCC(N)=O	1531142619	JXACPYCYDDBPQA-VROXFSQNSA-N	502.325	3.111	30	40	KGEB	
COc1cc([C@H](CC(=O)N[C@@H]2C=CS(=O)(=O)C2)C2=C(O)C[C@@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)ccc1O	1547208932	MBPYTMSGCUWPNS-JQWWUZMSSA-N	648.086	3.407	30	40	KGEB	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)ccc1OS(=O)(=O)c1ccccc1	59211916	GFABXTQETYQGOZ-XDEFOSFOSA-N	538.607	3.413	30	40	KGEB	
CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	97958571	MFAQBEXUTPKDNI-TVSCDJBNSA-N	617.443	3.162	30	40	KGEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(F)cc3)c2=O)cc1	97981762	ONVZPIMSCANKJR-FZQHWKBDSA-N	634.737	3.151	30	40	KGEB	
CCOc1ccc(-n2c(=O)/c(=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)s/c2=C(/C#N)C(=O)C(C)(C)C)cc1	105753402	JQIGBTZGDQLPQC-XRMUUGKUSA-N	520.611	3.390	30	40	KGEB	
C=CCOc1c(I)cc(/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408947356	JAWVFFHYUDZIRD-QERSVGBZSA-N	680.496	3.385	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OC(C)C)c(OCC)c1	408953592	OTFAWESVGRAJNK-FTLAMCAWSA-N	570.643	3.393	30	40	KGEB	
CCOC(=O)COc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408954187	PHICDDPEJVRPOK-OSTCCFEFSA-N	693.548	3.310	30	40	KGEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c2=O)=N1	409030488	DMPAGAZQIKZDLW-PZHBDVNGSA-N	523.998	3.363	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	8857652	YRECSYTVXBIIHK-XMMPIXPASA-N	507.543	3.460	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	20133427	NEEQKMBZNDHOEU-SANMLTNESA-N	516.598	3.490	30	40	KGEB	
O=C(COc1c(F)c(F)c(F)c(F)c1F)N1CCN(C(=O)COc2c(F)c(F)c(F)c(F)c2F)CC1	97984112	MFFXEEDCFJTCNC-UHFFFAOYSA-N	534.306	3.206	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	102513978	QROWZGCZFCFCAH-UUALVTFQSA-N	576.650	3.351	30	40	KGEB	
CCCc1ccc(C(=O)/C(C#N)=c2/s/c(=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)c(=O)n2CCCOC)cc1	102963303	JKONEZNZVVJQSW-YWQGPNTMSA-N	534.638	3.259	30	40	KGEB	
CC1(C)C[C@@H]([C@@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)CCO1	118919065	ZXPONUVYXCVYFQ-ODIKCCOQSA-N	643.774	3.486	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(O)c(Br)c1	408958474	VXVLNTFXFBEJMV-GVEGARIQSA-N	597.850	3.329	30	40	KGEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1	409278001	CKAPYPOZXFAQTD-UHFFFAOYSA-N	543.418	3.240	30	40	KGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(N)=O	1531303333	BJJUNAIASDABGO-ZCUUTASWSA-N	502.325	3.327	30	40	KGEB	
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)Nc1ccc(C#N)cc1	6141675	RFUMTYTXWQRTNL-INIZCTEOSA-N	507.524	3.314	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1OC	101312302	GJMDOELJPNVKIO-FCKOFNPBSA-N	525.446	3.310	30	40	KGEB	
O=C(NCCCCCCO)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)NCCCCCCO)C(F)(F)F	102055352	RRYQNJWGNWIOEA-INIZCTEOSA-N	554.422	3.432	30	40	KGEB	
C=CCn1c(=O)/c(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)s/c1=C(/C#N)C(=O)Nc1ccc(SC(F)F)cc1	102963313	CXNIVLDOXTYYRY-SMNUHXQKSA-N	558.544	3.189	30	40	KGEB	
COC(=O)C[C@H](OC(C)=O)[C@]1(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]2(C)C(=O)C[C@H]1C(C)(C)O	238773560	CDPVCJRXJYQLCD-JXAGWOTLSA-N	546.613	3.299	30	40	KGEB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408911438	ZIPYCVRZCGPZJR-ZMIGGIFCSA-N	563.632	3.117	30	40	KGEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1	100860033	WPCKJLCLFBMPFO-OCLJWFPGSA-N	523.434	3.243	30	40	KGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1	102889350	NJRSQJHPFPIFOC-UHFFFAOYSA-N	579.673	3.077	30	40	KGEB	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	118918893	PJDZVGORNGZUSW-KLUXHYPVSA-N	554.688	3.266	30	40	KGEB	
COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	217336419	IZJKGRBRKWWWLE-IUWNPZGPSA-N	515.647	3.345	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408949130	RZOXQDGYMAMRHH-KXERKJKRSA-N	674.513	3.441	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OCC#N)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC	408952571	VJHWPVWQKVFAIS-GSFLASDGSA-N	643.472	3.389	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(N(CC)CC)cc1	408958736	WNSIVZKEEQSNQI-UNUWJANVSA-N	539.633	3.053	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1	408958820	WUXXXLYAPHBGFB-FACGKSROSA-N	609.592	3.384	30	40	KGEB	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	97981575	QRVQYQKDCVAVRS-UHFFFAOYSA-N	538.651	3.408	30	40	KGEB	
COc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313745	CILOJGNIQSNGOS-QWUNKSFHSA-N	545.683	3.433	30	40	KGEB	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	118921691	HGJKGQUGPACAGO-MNNJGFKFSA-N	624.775	3.246	30	40	KGEB	
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)N[C@@H](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1	150405498	KMHGOCJVRMQKTB-UGWDYAQYSA-N	654.713	3.353	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770278	VOQMVYIXCYJFMP-DKOMQPSQSA-N	598.475	3.480	30	40	KGEB	
COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O	409066185	KHQNGPURODGTIN-UHFFFAOYSA-N	534.359	3.419	30	40	KGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c([N+](=O)[O-])c1	1531264794	GFBVVQWFMSSQKA-LYORIEDSSA-N	502.325	3.327	30	40	KGEB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N(CC#N)c3ccccc3)cc2)cc1	13005050	WGQRPRJFKMXTKZ-UHFFFAOYSA-N	507.568	3.299	30	40	KGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(I)c2)cc1	101317847	SHKJEBKAGLIOFA-QNWGQDPCSA-N	526.421	3.444	30	40	KGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	102886003	IPZNCHOSDSDTNJ-ONQGDUAMSA-N	552.624	3.399	30	40	KGEB	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)CCO1	118919062	ZXPONUVYXCVYFQ-WGKIAVOWSA-N	643.774	3.486	30	40	KGEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2	408952731	VPWPTBREWHBRNN-VZIOXZNFSA-N	508.983	3.082	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1O[C@H](C)C(=O)O	409409535	WFIDRLGJIBXYGZ-TZHPCZLDSA-N	511.756	3.494	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC(F)(F)F)cc2)cc1	32507543	QAOFHWPYXMMMQV-GAMBYUGMSA-N	500.520	3.438	30	40	KGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	98046889	ORKKPOCHSNXFAL-HKBQPEDESA-N	592.718	3.078	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	102826324	QOVDNKQFMHKURJ-CJJGVWJISA-N	571.655	3.407	30	40	KGEB	
C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	257552548	UFIFFDILGAASQL-JHGKVHBGSA-N	528.642	3.231	30	40	KGEB	endogenous,in-man
C=CCOc1ccc(Cl)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408939165	AZIALOOOHQETED-FSQDEPJESA-N	559.019	3.425	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(O)c(I)c1	408959240	YWGMIKVLUYWXEE-HFAWVOQKSA-N	736.301	3.122	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	409035627	JQVQGVJLVUJGEB-ZUCAMLDZSA-N	622.696	3.192	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccccc1OC	409104892	KSVFEBNUWHCONQ-QXHVWWCLSA-N	516.623	3.015	30	40	KGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(N)=O	1531292256	JMXUTSUBCUHDLX-SVLFYUKMSA-N	500.397	3.485	30	40	KGEB	
CCOC(=O)[C@](NC(=O)Nc1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1)(OCC(F)(F)F)C(F)(F)F	100228619	JTFFPXJAZUTLAR-HOTGVXAUSA-N	544.323	3.132	30	40	KGEB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	15913350	XBEWXAUNLAZLJF-TZPNTHKFSA-N	509.628	3.386	30	40	KGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)c1	59418436	ZZYPQBQIBCUQCZ-LWUPDDLQSA-N	520.607	3.380	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	85413579	GZYHZABXBSUHBW-UZUQRXQVSA-N	513.543	3.487	30	40	KGEB	
COc1ccc([C@@H]2N(/C(CN3CCOCC3)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1	97961122	PJQCWEZXTLVVAZ-HNWSYWITSA-N	612.774	3.437	30	40	KGEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102932736	LNWZFXSGNZFTQI-UVDRRRQGSA-N	501.543	3.368	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c([N+](=O)[O-])c1	1531245207	VPYDHDNFOWPHMG-FOKLQQMPSA-N	503.309	3.454	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	17123506	KCMFOWGPSJBPKC-RUZDIDTESA-N	510.587	3.321	30	40	KGEB	
Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H](OCc3ccccc3)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1	104230758	PQGZJCKXPUEOKU-POTDNYQPSA-N	548.635	3.085	30	40	KGEB	
COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)cc1	118919122	CIMLWONNDDFZSY-VUCALMDTSA-N	581.706	3.438	30	40	KGEB	
O=C(O)COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br	409067240	OQSPONRLLCLYEK-UHFFFAOYSA-N	504.333	3.411	30	40	KGEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1I	409231976	MFCKYFHYNLPFMQ-CPNJWEJPSA-N	529.334	3.397	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)N3CCOCC3)c(OC)c2)SC1=S	409251304	PHJJZYUZLUBVSR-WJDWOHSUSA-N	513.435	3.083	30	40	KGEB	
CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C	1529018642	FZYOVNIOYYPUPY-GCWFYJAISA-N	822.953	3.426	30	40	KGEB	
CCOCCCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919502	APSRHLWVBMJBGX-KRUMMXJUSA-N	501.543	3.014	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1	408959293	ZBMOZOGAMNVGIR-BFLMKNSRSA-N	578.578	3.165	30	40	KGEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3OCC(N)=O)cc12	409307723	UWSNSVSYDANPKS-UHFFFAOYSA-N	513.466	3.473	30	40	KGEB	
COC(=O)c1c(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC2=O)sc2c1CCCC2	12080328	AWYJVWIOYDKHHJ-BRUSPLQXSA-N	515.573	3.272	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	98045740	HQZOBGGEEOQUSX-VWLOTQADSA-N	541.670	3.400	30	40	KGEB	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253533670	PJDZVGORNGZUSW-RDYGGXDKSA-N	554.688	3.266	30	40	KGEB	biogenic
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c(OC)c1	1531269804	KGRGRRWLKMYPMQ-RCMPGLAHSA-N	517.380	3.436	30	40	KGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9042309	JFCIMDOIAHWLLD-QKJBWNOYSA-N	504.587	3.185	30	40	KGEB	
CCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	103011678	KCTBPHHYESJCDU-BIFPFWOLSA-N	544.597	3.084	30	40	KGEB	
O=C(C#CC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	195999699	SLGYKHPLCAJEHH-UHFFFAOYSA-L	812.098	3.410	30	40	KGEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222810820	YRBQXGXHUCVUMH-SFHVURJKSA-N	504.052	3.433	30	40	KGEB	
C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1[N+](=O)[O-]	408934845	DJKOEWQYFTWVGJ-NXAROGRYSA-N	642.484	3.498	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	408941233	CNNWLXQHTWGJDQ-MDPDLIBWSA-N	579.566	3.375	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	2665647	OSTIKABRNYBHKA-ZDQFFALBSA-N	520.607	3.380	30	40	KGEB	
O=C(OC[C@@H]1O[C@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H]2OS(=O)(=O)O[C@H]12)c1ccccc1	85867087	SJZLATJRXACVKA-BXZATZBJSA-N	641.618	3.097	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	97939679	PDQVVNCQRZRKFZ-ZQBYOIRZSA-N	534.587	3.218	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1OCC	97964113	JIDVLQJILQBICR-GJFKPFFXSA-N	548.617	3.460	30	40	KGEB	
COc1ccc(CN2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318617	DCKSTXDLNDVNSS-KHALBCJQSA-N	559.710	3.428	30	40	KGEB	
O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C1\C=C/C(=N\S(=O)(=O)c2ccccc2[N+](=O)[O-])C(Cl)=C1	102945667	TZHRUBPZLPPKSO-KDXVVQHGSA-N	510.893	3.155	30	40	KGEB	
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2C)N(CCN2CCOCC2)C1=O	102961005	FLERNQRCOAGNTQ-GOTSBPSXSA-N	527.603	3.204	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118917715	SHERYDHOTYZNHC-XROVBBIISA-N	541.689	3.028	30	40	KGEB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccccn4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	118918173	RRWSEHJDPHFVMP-IOXWBGTBSA-N	624.775	3.246	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1C	8827250	VFJUDFBBIWFYFM-JOCHJYFZSA-N	515.994	3.372	30	40	KGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32507585	RFLRKUFMWVQKJB-WBPKODPUSA-N	500.520	3.438	30	40	KGEB	
CCOC(=O)[C@](NC(=O)Nc1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1)(OCC(F)(F)F)C(F)(F)F	100228614	JTFFPXJAZUTLAR-CVEARBPZSA-N	544.323	3.132	30	40	KGEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)c(C(=O)O)c1OC	100849121	QRMHGFAFOXCKIG-CCVFCUKESA-N	524.477	3.371	30	40	KGEB	
C=C[C@@]1(O)[C@@H]2[C@@H]3[C@@H]4C[C@]2(S(=O)(=O)c2ccccc2)[C@H]2C(=O)[C@@H]5[C@H](CCS(=O)(=O)c6ccccc6)[C@@H]1[C@@H]3[C@@H]5[C@H]42	101139201	VGCOPRSXVJIYJN-FPSQJZAGSA-N	550.698	3.183	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cc([N+](=O)[O-])c(N2CC2)c([N+](=O)[O-])c1	118929432	QAJVADBOCGQWDC-GTYVKBNCSA-N	595.605	3.491	30	40	KGEB	
CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O	256011065	XJSFLOJWULLJQS-RVRREALUSA-N	828.006	3.013	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(OC)cc4[N+](=O)[O-])c(=O)n32)cc1	408852936	ONYIWCAOLJJLCR-PNZYDNNZSA-N	565.604	3.289	30	40	KGEB	
C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O	9003913	HCIFDIOGGWICKE-KRWDZBQOSA-N	503.671	3.439	30	40	KGEB	
N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(NC(=O)CSc3nc(N)c(C#N)cc3C#N)c(Cl)c2)nc1N	53277286	WRNMLIGQHCHVOL-UHFFFAOYSA-N	575.039	3.243	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	107824519	CHYQSLHPCGGHEM-IBGZPJMESA-N	501.996	3.320	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245228689	CLUPYAVQTZMIAL-KTSMRYHASA-N	533.716	3.408	30	40	KGEB	
C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCC	408946348	IORBBVOSDRUOCT-PSTCCKRPSA-N	552.628	3.334	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(O)c(I)c1	408959140	YMDITBXLLFOGDQ-GSFXBFHASA-N	689.301	3.280	30	40	KGEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)CC1	100270090	XSFICTKBRHNBMP-SGWCAAJKSA-N	556.689	3.108	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	102931017	FLOQZLKWLRGKKE-MRJHHRETSA-N	501.923	3.011	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036856	MGNRLDOUFDBUAS-LMVGNEGFSA-N	626.087	3.305	30	40	KGEB	
C#CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	409138568	DUNPRXKUJPZZSK-KRWDZBQOSA-N	523.323	3.166	30	40	KGEB	
C[C@@H](Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)C(=O)O	409354180	ZQUTZNGZZBBOMQ-SECBINFHSA-N	511.126	3.361	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCN(Cc4cnc(NC(C)=O)s4)CC3)C[C@H]1C)C2=O	1547139150	IUKNUEPQWPORAO-PTFIGZPYSA-N	561.060	3.397	30	40	KGEB	biogenic
C=C1C(=O)[C@]23[C@@H](OC(C)=O)C[C@H]4[C@@](C)(COC(C)=O)CCC[C@@]4(C)[C@H]2C[C@H](OC(C)=O)[C@H]1[C@@H]3OC(C)=O	8382461	YBAWMVOLVAQCKM-UPJLDDCLSA-N	518.603	3.322	30	40	KGEB	biogenic,in-vitro
CN(/N=C\c1ccc(SCCO)c([N+](=O)[O-])c1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	32124910	WLRBVLKGCQPAHU-ULJHMMPZSA-N	500.629	3.315	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccn4)c(=O)n32)cc1OCC	33145057	XKMPZCWXQZSHEM-KZVLXBEFSA-N	505.596	3.157	30	40	KGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC	102876867	PNYHWRGBCSHPOP-ZHHPLPSFSA-N	522.554	3.213	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	408927291	PHSWBEZVVRMQJR-PNZYDNNZSA-N	674.513	3.441	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OC(C)C	408958306	VMVPUGACTCKDEO-DTKWVCNXSA-N	556.616	3.003	30	40	KGEB	
CC(C)OC(=O)c1cccc(/N=C2/NC(=O)/C(=C\c3ccccc3OCC(=O)N3CCOCC3)S2)c1	8461782	VIEDZOJNVYXVEZ-PXLXIMEGSA-N	509.584	3.381	30	40	KGEB	
C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1	200729312	OBMNJSNZOWALQB-XMAPOURPSA-N	766.918	3.302	30	40	KGEB	
COC(=O)[C@H]1[C@@H](O)[C@@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)C(=O)[C@@H](C)[C@H]1O)OCO2	263605865	QFWPUJUVXCUSSX-KFNLJFMVSA-N	767.825	3.313	30	40	KGEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=N)N[N+](=O)[O-])c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C	263612267	XZUJUQYPGXAKFF-HGKKBSBJSA-N	826.857	3.394	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC#N)c(OCC)c4)c(=O)n32)cc1OCC	408935845	OGKGUINUTMDNIU-MLGNGQMDSA-N	563.632	3.117	30	40	KGEB	
C#CCn1c(C)c(/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408949746	LUHPWQWVJMIHNU-IVTKQEOZSA-N	559.623	3.103	30	40	KGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1	9339613	HDIOZNYPXCLWPF-NXLSWJSLSA-N	522.554	3.213	30	40	KGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)CC1	11851743	YZQSPURRJBJADS-IBGZPJMESA-N	501.543	3.062	30	40	KGEB	
Brc1cc2c(cc1/C=N/Nc1nc(NCc3ccccc3)nc(N3CCOCC3)n1)OCO2	33921838	ODBWVOYCXCISMV-DHRITJCHSA-N	512.368	3.258	30	40	KGEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1[C@@H](CCCN=C(N)N)C(=O)O	198354888	PHSKBYXSIKEPBQ-AHRVYTBASA-N	547.052	3.092	30	40	KGEB	biogenic,in-vitro
C#CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c2ccccc21	408951551	UMSFMFKCMXUZKP-WYRUCBEGSA-N	541.629	3.403	30	40	KGEB	
COC(=O)[C@@H]1[C@]2(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]3(C=O)C2=C[C@]2(C)O[C@@](C)(C(=O)OC)C(=O)[C@]12C	514288006	JEHYCVQFODYUES-XYRASSSMSA-N	532.630	3.365	30	40	KGEB	biogenic,in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c(C)c1	102932101	UNOOIYRINOVEDV-NXLSWJSLSA-N	510.587	3.165	30	40	KGEB	
Clc1ccccc1COc1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	408719554	UPBYLKRBARRURZ-PKAZHMFMSA-N	509.998	3.223	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	34889578	AZGUBYWZXGLZIX-LJQANCHMSA-N	519.986	3.459	30	40	KGEB	
O=C(C[C@@H]1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1	97982139	KHGYUHMXFVKVSD-IMTFRNHLSA-N	597.694	3.445	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1C	102857852	LPJNGULNIRPDBI-BUANBSPESA-N	522.558	3.144	30	40	KGEB	
COc1cc(/C=N/N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	105533013	UMSSVXHOAGRPJW-IFAZMFHRSA-N	546.536	3.401	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036757	MEJFIEFMYOQQJS-ASZHOJRSSA-N	747.564	3.264	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	1531326127	AATFEICTNJLCFQ-VULFUBBASA-N	558.389	3.140	30	40	KGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c([N+](=O)[O-])c1	1531333346	HHEOQKSZRPMLPQ-BHGWPJFGSA-N	502.325	3.156	30	40	KGEB	
C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(OC)cc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	3841080	GDWFQUULSYHUKS-JEPPUSMKSA-N	525.671	3.301	30	40	KGEB	biogenic,in-vitro
C/C(CC(=O)Nc1ccc(NC(=O)/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)cc1)=N\NS(=O)(=O)c1ccc(C)cc1	5810423	BDZXUBWQVBLGJZ-OQIGUVFWSA-N	598.707	3.279	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)c1C	9173669	XMTHIUSJNYBJRN-JOCHJYFZSA-N	511.575	3.125	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	34687300	VNEWNBOWSGQZTF-LJQANCHMSA-N	501.996	3.320	30	40	KGEB	
CC1(C)C[C@@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1	70697126	KOTAEFGETFAPEM-KWWLRFAYSA-N	645.790	3.277	30	40	KGEB	biogenic
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)cc(Br)c1O	408957372	SUWRERGPSLXWAX-GVEGARIQSA-N	597.850	3.329	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(N(CC)CC)cc1	408958737	WNSIVZKEEQSNQI-WWOWRYLLSA-N	539.633	3.053	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c1C	102539466	HLRTWVSOGQEPSQ-PGVNHDJNSA-N	501.605	3.014	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(OC)c1	102560627	CVJRPCKDSVMHOO-SBXHHDGASA-N	528.627	3.328	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	102925442	JUOTUJZWLQRIBB-MRJHHRETSA-N	501.923	3.011	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C(=O)OC)cc2)c1C	408946940	IYNHENDFOLDWGA-BVTFRONHSA-N	619.675	3.401	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC(=O)OC)c(Cl)c1	408957522	TXLIQXBUALWDRB-DNBJFUAZSA-N	625.462	3.066	30	40	KGEB	
CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(OCC(=O)N2CCOCC2)c1	409407547	UMMOZFOGYABGOK-UHFFFAOYSA-N	511.582	3.249	30	40	KGEB	
CCCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	102962573	CZDUNRVTLVVKRP-NVWMPKGRSA-N	504.634	3.316	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)cc(I)c1O	408953699	OWTROAZKXSAVKF-GSFXBFHASA-N	644.850	3.171	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)ccc1O	408996049	NTRNYRNQABSNIV-ZDGAQAAHSA-N	520.607	3.250	30	40	KGEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc(C(=O)O)c2)c(OC)c1	409370997	BYJZBTLLXPLJSF-LSHDLFTRSA-N	513.357	3.395	30	40	KGEB	
COc1cc(OC)c([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	604405695	UNSRTNCCHDSXTR-XERWKDHVSA-N	654.072	3.215	30	40	KGEB	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)c(OC)c2)cc1	8859342	MDJIZYANRYBKKH-VWLOTQADSA-N	510.587	3.403	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	70673439	CIOLMTLOCUJIMU-SKPRUQJYSA-N	554.548	3.045	30	40	KGEB	biogenic
Cc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	98047955	VCTZXIFXOMPQBS-AREMUKBSSA-N	553.681	3.080	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1cccs1	408769739	OGLNDOFDXWOAPK-JKALPCAWSA-N	500.001	3.416	30	40	KGEB	
O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc3nonc3nc1Nc1ccc(I)cc1)OCO2	3109039	ORCHMJLESGFYHP-IFRROFPPSA-N	546.241	3.444	30	40	KGEB	
CC(C)(C)c1csc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N\Nc3ccc(S(N)(=O)=O)cc3)C2=O)n1	8398381	LUJZQIABZUGCIG-LGUFXXKBSA-N	527.588	3.215	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1	70692293	GCIFXPSTGTWJOA-ZKNZQHTBSA-N	593.673	3.336	30	40	KGEB	biogenic
COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@H](C(=O)Nc3ccc(C(=O)O)cc3)S2)cc1Br	97958755	GPERGNSLEJIMQO-LHSRNITLSA-N	519.377	3.496	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)O)c(OC)c4)c(=O)n32)cc1OCC	101310651	ONGGBHJQFLCBGJ-FOOGSPQISA-N	608.669	3.234	30	40	KGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102588186	KDDCUHBUFILUJG-CZNAVJSXSA-N	538.597	3.009	30	40	KGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	102930681	GCAZSJCPASKXQO-IUKMQXEJSA-N	510.587	3.252	30	40	KGEB	
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)N[C@H](C(=O)O)[C@@H](O)c1cccc([N+](=O)[O-])c1	150405504	KMHGOCJVRMQKTB-ZWAFWPDYSA-N	654.713	3.353	30	40	KGEB	
CCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	170598981	KCTBPHHYESJCDU-RVIXRODBSA-N	544.597	3.084	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)O	409280280	KRGCTGJLCMTWIS-UHFFFAOYSA-N	540.124	3.484	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409355964	GBWVEWFXFQUNSL-FQEVSTJZSA-N	548.669	3.467	30	40	KGEB	
O=C(CN1C(=O)CCC1=O)OC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21	1413541	IJSFVDFUSHWCPQ-UHFFFAOYSA-N	530.558	3.135	30	40	KGEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)cc1	16041701	LSTGUMGTRFVKNL-CTNGQTDRSA-N	505.596	3.473	30	40	KGEB	biogenic
CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1	20358484	FFSZYNNHGNDVHS-XMMPIXPASA-N	504.587	3.260	30	40	KGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102874002	OYCKCYFZUTVGDX-IUKMQXEJSA-N	510.587	3.165	30	40	KGEB	
CC[C@H](C)NC(=O)CCC(=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	118919114	MIJFYFCMXLDURB-FYJJGAMWSA-N	517.663	3.027	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(I)c1OC	408959480	ZWMGDXMZVRKSSQ-NYHZCKRISA-N	658.877	3.474	30	40	KGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	409282385	GOINUVJIGHMCDE-UHFFFAOYSA-N	572.416	3.485	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1	409409492	VQNBPNHUOUWJMM-PCNTZYQVSA-N	522.489	3.291	30	40	KGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311177	SMIVVWGMINIHST-MXNZWNSJSA-N	549.465	3.103	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OC)c2ccccc12	408937894	AEEAYMZVZBQOGE-XADGYJGMSA-N	548.596	3.369	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OC	408958878	XGDKZZXPACPGGK-KNCRFGIJSA-N	750.328	3.425	30	40	KGEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)cc1OC	409042921	LOHHGAOVGXMTMD-YJADQXIJSA-N	614.461	3.424	30	40	KGEB	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	941201404	FZYOVNIOYYPUPY-MOLCNMSPSA-N	822.953	3.426	30	40	KGEB	
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C\c2cccc(OC)c2OC)c(=O)n1-c1ccccc1	2216019	MGXBLUFXKHLVSY-VYWBSKQCSA-N	513.575	3.067	30	40	KGEB	
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ncn2[C@@H]1O[C@@H](C=O)[C@H]2OC(C)(C)O[C@H]21	265540513	AJOKOQDNPGIYTL-KDQZPGIASA-N	505.528	3.119	30	40	KGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c([N+](=O)[O-])c1	1531264798	GFBVVQWFMSSQKA-ZCUUTASWSA-N	502.325	3.327	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	70697924	RBABBIFBGXJHEC-LWQFNTHTSA-N	532.634	3.076	30	40	KGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102880547	SGPLSJWKAHCZNQ-IUKMQXEJSA-N	510.587	3.247	30	40	KGEB	
C=C1C[C@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O[C@@H]7CC[C@@H](CC(=O)C[C@@H]8[C@H](C[C@H]9O[C@@H](CC[C@H]1O2)C[C@H](C)C9=C)O[C@H](C[C@@H](O)CN)[C@H]8OC)O[C@H]7[C@H]6O3)[C@H]5O4	256967743	UFNVPOGXISZXJD-QKIFIZDMSA-N	729.908	3.438	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc2ccccc12	408956602	RNWYXYWCNUTDOV-WKJUAXGRSA-N	518.570	3.360	30	40	KGEB	
C#CCOc1c(I)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408959373	ZKUSTHAPTAKJER-SREUWLBMSA-N	774.350	3.428	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	408996560	PZVUJWQZFVINDP-ZMIGGIFCSA-N	533.650	3.307	30	40	KGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	9041638	SIQQLXAROQQMIW-HFEWCJDKSA-N	512.563	3.480	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)c1C	9135508	YZTXEXVWWOKDGO-DEOSSOPVSA-N	525.602	3.117	30	40	KGEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)cc1	13017443	WUQSJMLXQBCLHF-UHFFFAOYSA-N	504.414	3.121	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	16682397	QOOUHZZTYHVLBR-NLZIUFDSSA-N	520.607	3.250	30	40	KGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)c1	59418588	JOSGBUWMDKVYIY-RWTNITNYSA-N	504.564	3.092	30	40	KGEB	
CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(C)cc3)CC2=O)CC1	100680963	FJMQGYXVJXPHJE-UHFFFAOYSA-N	511.622	3.455	30	40	KGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	101293856	JTJUYQMEWIZJIP-CZNAVJSXSA-N	522.598	3.413	30	40	KGEB	
C=C1C(=O)[C@@]23[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H]2[C@@]1(C)[C@@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O	245241182	YOYFIXDRWBRSOW-YYJDTITOSA-N	576.639	3.007	30	40	KGEB	
C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OC	408950716	MMRTZSIYSOLZAR-LVKUEEFKSA-N	582.654	3.343	30	40	KGEB	
CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O	409280480	LIBCNEQEFOOQAV-UHFFFAOYSA-N	503.309	3.454	30	40	KGEB	
C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1	584578903	OBMNJSNZOWALQB-SXYDHYGOSA-N	766.918	3.302	30	40	KGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1	3355075	VSJFXYRFYNVJGW-UHFFFAOYSA-N	505.552	3.210	30	40	KGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	8859468	IWFCSJCTTCMNHT-NRFANRHFSA-N	501.605	3.078	30	40	KGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@]12C(=O)N(Cc1ccccc1F)c1ccccc12	98047222	WLNITZZNEUUHFG-UMSFTDKQSA-N	662.740	3.078	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c2c1OCO2	100254577	KZNRFJFFBPOHSZ-OAQYLSRUSA-N	535.509	3.026	30	40	KGEB	
C=C1C(=O)[C@@]23[C@@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	100359683	ARIWWMJEQPXFKH-MPJJGABXSA-N	518.603	3.321	30	40	KGEB	
Oc1c(Br)cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1Br	100936025	RXECPKZGPRAASY-WSDLNYQXSA-N	541.248	3.375	30	40	KGEB	
CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c(Br)cc1O	408958828	WVWDCJGPJUNYHD-FYCKPONMSA-N	607.458	3.074	30	40	KGEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409108101	RTUOHFMZEHPQSU-CSJROMOCSA-N	545.661	3.133	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1Cl	6906985	XVSGTYNFPFQKIB-OGLMXYFKSA-N	540.024	3.232	30	40	KGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1	16044763	SRIJBEIEAVHFKQ-UHFFFAOYSA-N	505.618	3.140	30	40	KGEB	
CCCN1C(=O)/C(=N/Nc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2ccc3ccccc3c2)c2ccccc21	103101564	XOZQQEGOQPDCFW-MJIRXIDISA-N	567.606	3.002	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccs1	408770311	WAKYCWFQGNOXGX-SQWSFHKJSA-N	621.478	3.375	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409080215	MZFRJYMYFJJETJ-YJADQXIJSA-N	568.449	3.472	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)OC	409288816	JJGZPEPGBWUIFE-GFCCVEGCSA-N	503.309	3.452	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c1C	1451604	FZJRPEZAWBPVFE-NRFANRHFSA-N	546.418	3.091	30	40	KGEB	
CC(=O)CCC(=O)O[C@@H]1[C@H](NOC(C)=O)[C@H](Sc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21	17146156	YYXWDGMDJRAKKB-LJNLSFHCSA-N	515.584	3.335	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C	97955009	TWGVGLYJQIRCPO-QHCPKHFHSA-N	543.617	3.364	30	40	KGEB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=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	118921984	LPYOTLGAPDTHHE-MEQKMJDNSA-N	623.743	3.013	30	40	KGEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(Cn4cncn4)cc3)C(=O)[C@@]12C	604405184	MJDMENYGBRNJLS-LZNHGYHVSA-N	500.511	3.321	30	40	KGEB	biogenic
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c(OCC)c4)c(=O)n32)cc1	2189734	JLVZVSNUUYLWMN-QKSFETHESA-N	520.607	3.467	30	40	KGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15837234	RLTQMTKFNLEVBY-AVRWGWEMSA-N	520.582	3.097	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1C	17123510	KCMFOWGPSJBPKC-VWLOTQADSA-N	510.587	3.321	30	40	KGEB	
CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCc3ccccc3)cc2)c1	98047928	UDTISQIWSHPWAY-LJAQVGFWSA-N	605.713	3.426	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC(=O)OC)c(I)c1	408946843	ISFPRKKOOLGJMV-DNBJFUAZSA-N	761.364	3.126	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21	409389660	RCONCGDKVSJLRF-KQAPWQHSSA-N	543.645	3.490	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc([N+](=O)[O-])cc1)C2=O	524731591	CYLPPHATSIQLNG-YXUSKKHYSA-N	608.991	3.097	30	40	KGEB	biogenic
CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)c(=O)n1-c1ccc(Cl)cc1	34744175	KVJBNBVORKOJMG-KROVPKHCSA-N	511.943	3.308	30	40	KGEB	
COc1ccc(C(=O)O[C@@H]2[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)CO[C@H]2OC)cc1	104066560	NLPDRTDQJBQEIA-QALYSUAOSA-N	606.671	3.388	30	40	KGEB	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1	118918520	TWQWRHIQRAZHPR-HHCYMYKYSA-N	576.639	3.007	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(F)cc1	118919051	ABQHYRONIRKYIS-VUCALMDTSA-N	581.681	3.387	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC#N)c(OC)c4)c(=O)n32)cc1	409042147	BOCWLBYFSCACMC-MKWGYRPRSA-N	547.633	3.496	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409388559	MLCAJPBAYWFXLI-UGUGFTGJSA-N	550.036	3.363	30	40	KGEB	
COc1cc(/C=N/NC(=N)S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC	18119556	SUMGERYKINABBS-SCWWFSKWSA-N	521.393	3.398	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118917716	SHERYDHOTYZNHC-ZYFWJCRZSA-N	541.689	3.028	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C(=O)O)cc2)c1C	408946272	ILOGROXLMUYFCF-BKUHZTJKSA-N	605.648	3.313	30	40	KGEB	
COC(=O)C[C@H](c1cccc(Oc2ncccn2)c1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604405103	WJZKLTXVIBOAPZ-SUNMQZQPSA-N	503.511	3.418	30	40	KGEB	biogenic
COc1cc([C@H](CC(=O)N[C@@H]2C=CS(=O)(=O)C2)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O	1615246971	KXYINTCTRXXFTC-AKCUJQQMSA-N	648.086	3.407	30	40	KGEB	biogenic
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(O)c4)c(=O)n32)cc1	2189683	MDGJFGASOPIXQJ-DLBLZJNESA-N	506.580	3.077	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1C	8827327	CGUWHZHNHPPSSF-HSZRJFAPSA-N	513.566	3.248	30	40	KGEB	
COc1ccc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc1OC(C)=O	13939936	ASVOJZVJSCRPFH-WPWMEQJKSA-N	526.615	3.245	30	40	KGEB	
CC(C)CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	102961153	XVQPBHGTTJUGOM-SIHNDCSESA-N	548.662	3.463	30	40	KGEB	
C#CCOc1c(Br)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1Br	409065539	MJVFJFOCNSVEGR-UHFFFAOYSA-N	644.367	3.348	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1	409410118	ZBMHPNBQPZHLEH-YHDSQAASSA-N	505.483	3.412	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c1C	1451603	OUSIIKLMNGZLHG-OAQYLSRUSA-N	546.418	3.091	30	40	KGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1	102874323	HJAFPXTZMCWKLH-UUALVTFQSA-N	546.624	3.342	30	40	KGEB	
CCCC[Sn]1(CCCC)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1c(Br)c(C#N)c2c(N)ncnc21	263601754	LMAUJLSGHQLBDZ-YLNAJAAOSA-N	601.090	3.364	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC#N)c(Br)c4)c(=O)n32)cc1OCC	408942323	XJCPOQOVLQMUHA-HYIDZWCSSA-N	598.475	3.480	30	40	KGEB	
CCOC(=O)COc1c(I)cc(I)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408946902	IXKHGIWWCIWMHF-HCDPAWRRSA-N	822.391	3.358	30	40	KGEB	
CN/C(=N\c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O	8425120	PTRCKDOGLIXWIH-MRXNPFEDSA-N	509.325	3.292	30	40	KGEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147663	LOIHFWMKDLUYBE-SSEXGKCCSA-N	533.625	3.297	30	40	KGEB	
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)ccc1OS(=O)(=O)c1ccccc1	59211915	GFABXTQETYQGOZ-SYOQMXFQSA-N	538.607	3.413	30	40	KGEB	
CCOc1c(C)c(O)c2c3c1C(=O)O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC(=C[C@]31OCC(=O)O1)C2=O	85907422	SIOBTMKTAJLAPU-ATHBGOKUSA-N	755.814	3.421	30	40	KGEB	
C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@]32C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@]12C	247931592	CLYLZXCYEKJUEK-VZEMRTKOSA-N	518.603	3.321	30	40	KGEB	biogenic,in-vitro
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	409285322	WIGXSXIWWIJHKQ-UHFFFAOYSA-N	508.716	3.029	30	40	KGEB	
C[C](CC(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O	1560404600	PSLWEXXAQLIDOQ-YAAYFXHWSA-N	529.650	3.269	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	20192170	YIGCZLNAFMMSSX-QHCPKHFHSA-N	512.559	3.014	30	40	KGEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)Nc3nc(C)cc(C)n3)c2c1	97961806	KJJHHNMVHVFZMU-GOSISDBHSA-N	539.596	3.395	30	40	KGEB	
C/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C(=O)N1C	408930153	SQQQXIRWPIEKBF-YMZCBZSWSA-N	511.135	3.049	30	40	KGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC	408938650	LKEFDIRPYPADBO-MHWRWJLKSA-N	514.288	3.434	30	40	KGEB	
CCCCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408941939	DEHIWDXYENXJSK-XQGAZVOYSA-N	570.643	3.395	30	40	KGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I	408953837	PZYCEOZKTKOVRQ-RIYZIHGNSA-N	518.263	3.251	30	40	KGEB	
CCCCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OCCCCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OCCCC	4722285	DISLGZFUTHZWBU-VKFXDHOHSA-N	538.634	3.127	30	40	KGEB	
CN1[C@H]2C[C@@H](OC(=O)[C@@H]3CC[C@@](C(=O)O[C@@H]4C[C@H]5[C@@H]6O[C@@H]6[C@@H](C4)N5C)(c4ccccc4)c4ccccc43)C[C@@H]1[C@H]1O[C@@H]21	252693557	DZKBRKKSFHBYIN-OYBKGBBSSA-N	570.686	3.161	30	40	KGEB	biogenic
Cc1cn([C@H]2C[C@@H](OS(C)(=O)=O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O	5085207	NLAIOTWSOVURMN-KWXIBIRDSA-N	562.644	3.486	30	40	KGEB	
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1NC(=O)c1nnc(O)c2ccccc12	97982662	OOURMVYTFQXYHJ-UHFFFAOYSA-N	523.372	3.078	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316940	ANVRWMNTMHJMGT-TWQGPDOTSA-N	527.974	3.485	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150405465	DJJOTTVFVWNCDS-UOHLZIEJSA-N	648.753	3.406	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1	408958823	WUXXXLYAPHBGFB-WTVUJOPASA-N	609.592	3.384	30	40	KGEB	
O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)N1CCOCC1	409282517	HGEYIYNQIHCVSF-UHFFFAOYSA-N	519.558	3.472	30	40	KGEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409300436	WQCRUCJQBVLCHA-UHFFFAOYSA-N	558.389	3.310	30	40	KGEB	
CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O	1074827528	XJSFLOJWULLJQS-DUIZIHHFSA-N	828.006	3.013	30	40	KGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	101337557	IYOIKEFULIQPEO-MHZLTWQESA-N	567.708	3.470	30	40	KGEB	
O=C1/C(=N\S(=O)(=O)c2ccccc2)C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C(O)c2ccccc21	104299400	PHJNXBWGZLKHLY-GNVQSUKOSA-N	531.590	3.486	30	40	KGEB	
CC[C@H](C)C(=O)O[C@@H]1C[C@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@]3(O)[C@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@@]5(C)C[C@@]3(O)[C@](C)([C@@H]5CC(=O)OC)[C@@]14O2	254127827	BUVRFGBECZFCRL-VGYVLPEGSA-N	844.904	3.345	30	40	KGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	32508195	CQIXIQUORLIMEG-JROKQLJMSA-N	512.394	3.135	30	40	KGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301592	VZGATCJPRDPGNH-YNNLNTILSA-N	510.682	3.049	30	40	KGEB	
CCOC(=O)CCC[C@H]1[C@@H]2SC[C@](NC(=O)c3ccccc3)(/C2=N/O)[C@@]2(O)[C@@H](NC(=O)c3ccccc3)CS[C@H]12	103601224	DBWVBLINPCKLCP-DVWCMBGGSA-N	583.732	3.109	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1	409293276	XSUDOLULPATURC-GFCCVEGCSA-N	533.335	3.461	30	40	KGEB	
CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1C[C@H]1CCCO1	97981830	KMASBDKFPLCIFP-PTNRMBRSSA-N	551.650	3.056	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC#N)c(I)c4)c(=O)n32)cc1OCC	408937981	RIBYPPJSFFKVNE-HYIDZWCSSA-N	645.475	3.322	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C(F)(F)F)cc1	408948593	KTJXOKJUPJYZSO-DESWSBHXSA-N	536.507	3.226	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)c(OC)c1	409298579	OTUFAQKNWOEALC-GFCCVEGCSA-N	504.337	3.473	30	40	KGEB	
CCOc1c(I)cc(I)cc1/C=N\N1C(=O)CSC1=S	409346645	LSLOQXXMJWCBCU-WCSRMQSCSA-N	532.166	3.489	30	40	KGEB	
Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(/N=C4/N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)C[C@H]2C)c1	9529949	VCYXWCSGHJRLKN-HVETUWLQSA-N	519.092	3.489	30	40	KGEB	
CCN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c2ccccc21	12599703	OAUUYYMJIDTVNN-DAFNUICNSA-N	509.500	3.277	30	40	KGEB	
N/N=C(/C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	104290211	HQVIEEROQCAVIJ-DTVDJLOLSA-N	509.222	3.024	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	245229171	PNRFLVPPAIXYDU-ZDMBTGSISA-N	559.666	3.153	30	40	KGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OCC	408941996	QHCQUQKBJATXEO-MHWRWJLKSA-N	513.300	3.224	30	40	KGEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2	408952729	VPWPTBREWHBRNN-QCHPHUCNSA-N	508.983	3.082	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)c1C	9122180	WLSSYNPWKJJAJT-DEOSSOPVSA-N	525.602	3.117	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(OC)c2)cc1	27988006	AMVDJMAODAXJMS-QHCPKHFHSA-N	516.616	3.341	30	40	KGEB	
COc1ccc(S(=O)(=O)O)cc1/N=N\C(=N\Nc1cc(S(=O)(=O)O)ccc1OC)C(=O)Nc1ccccc1	104267041	FKFFIBHARVZJSX-LFBNEXSTSA-N	563.570	3.345	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	217337838	UBTSXEPZDNSQIV-OUXYFKHRSA-N	613.752	3.261	30	40	KGEB	
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ncn2[C@H]1O[C@@H](C=O)[C@H]2OC(C)(C)O[C@H]21	265540509	AJOKOQDNPGIYTL-AZAGILFBSA-N	505.528	3.119	30	40	KGEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)c(I)c3)C2=O)cc1C	408854266	BDYNLHXZSWGWPQ-MHWRWJLKSA-N	501.280	3.477	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)NC1=S	408902950	SONBDQLVZAMEHN-CXUHLZMHSA-N	548.390	3.427	30	40	KGEB	
CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1-c1ccccc1	5956347	JQODQEJNUFACEM-BXSHPKLPSA-N	557.024	3.226	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	8892916	PPNKDDNXQJVMLU-RUZDIDTESA-N	510.587	3.403	30	40	KGEB	
COc1ccc([C@@H]2N(/C(CN3CCOCC3)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccccc2)cc1	97961992	HGBGWPBQUJCXPD-PBAWISNSSA-N	598.747	3.128	30	40	KGEB	
C#CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408567298	QWORDYZJNMSBHH-PNDGYVOYSA-N	500.349	3.382	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C(=O)OC)cc2)c1C	408946953	IYNHENDFOLDWGA-QPFMNXPFSA-N	619.675	3.401	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCC)c([N+](=O)[O-])c1	408958957	XOMJVIMUEBGEKS-XFCWRSKXSA-N	636.456	3.277	30	40	KGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1	8836810	QCAWVMVPYWZRGL-SBXHHDGASA-N	511.644	3.153	30	40	KGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc([N+](=O)[O-])c1	9184916	RUOOWTSILGPJSR-IAMBOQNYSA-N	512.563	3.480	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	34687299	VNEWNBOWSGQZTF-IBGZPJMESA-N	501.996	3.320	30	40	KGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311336	NUJGLPRXUHKXEJ-FIWPUYIHSA-N	592.534	3.373	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1	408947789	JQOQZWSDAYJFIY-AAGWNSTHSA-N	578.578	3.165	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I	409049261	YPLDJFPZIZZQPH-FSFYKJEYSA-N	716.550	3.365	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccsc1)C2=O	524731908	OTRWABNBZODARG-ZHJPETKGSA-N	570.023	3.251	30	40	KGEB	biogenic
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccc(OC)cc2)CC1	8766634	GXDAUPOYOXZUKP-QFIPXVFZSA-N	501.587	3.384	30	40	KGEB	
CCOC(=O)[C@](NC(=O)Nc1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1C)(OCC(F)(F)F)C(F)(F)F	103127117	VBMYYRULVHZACM-IRXDYDNUSA-N	558.350	3.440	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408834452	WCRIZHSIUNUCMZ-MKWGYRPRSA-N	547.633	3.496	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OCC#N	408955321	QITKNJRGXQJPRD-CVZXNWBBSA-N	775.338	3.319	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409097859	OFZUMNAYJZBKIB-MKWGYRPRSA-N	546.649	3.023	30	40	KGEB	
CCOC(=O)COc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br	409364038	WADNBZSQZMRPTD-UHFFFAOYSA-N	555.179	3.460	30	40	KGEB	
CC(C)[C@@H](NC(=O)CNC(=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	59409512	UIDVJMXFGYZPGV-YJQXUCDVSA-N	517.667	3.024	30	40	KGEB	
C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(OCC)c2)C1=O	409066272	BIRMDGKXYAHRJJ-NTEUORMPSA-N	503.314	3.464	30	40	KGEB	
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)[C@@H](C)CC	34112286	AKFIXMYXISUTAF-USVVIWPWSA-N	530.658	3.044	30	40	KGEB	biogenic,in-vitro
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@]1(OC(C)=O)[C@@H]2OC(C)=O)[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	68602257	YOYFIXDRWBRSOW-QBRJADPFSA-N	576.639	3.007	30	40	KGEB	
CCOC(=O)[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc2c(c1)OCO2	107398152	KIQGYOAASREFHV-VKFFZYAOSA-N	527.530	3.389	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409095580	BMZFTDMZEQZNSX-RGFRMHDHSA-N	575.687	3.141	30	40	KGEB	
CO[C@H]1C=CO[C@@]2(C)Oc3cc(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC	1559520853	MWEAFEMMGZZNAA-MTTQEOGESA-N	824.925	3.406	30	40	KGEB	
Cc1c(N/N=C(/C(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	4292691	LKOROTJBCXCFPN-PNHLSOANSA-N	519.539	3.475	30	40	KGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311199	SJJCIVPXPNWNTF-UHQTYDMFSA-N	503.440	3.258	30	40	KGEB	
CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	102962532	MUHBDZKNXXHUHY-TYGLDRHGSA-N	518.661	3.324	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1	118921273	SCUPMAUCQODUFY-KZRSSFNRSA-N	557.709	3.491	30	40	KGEB	
C=C1C[C@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O[C@@H]7CC[C@@H](CC(=O)C[C@@H]8[C@H](C[C@H]9O[C@@H](CC[C@H]1O2)C[C@H](C)C9=C)O[C@H](C[C@H](O)CN)[C@@H]8OC)O[C@H]7[C@H]6O3)[C@H]5O4	256967735	UFNVPOGXISZXJD-CSFZWOAPSA-N	729.908	3.438	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC)c(OC)c1	408958273	VKDPUYDGQCULLM-RXVUIVJYSA-N	577.034	3.268	30	40	KGEB	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1	504102475	OBMNJSNZOWALQB-FYHNNYHDSA-N	766.918	3.302	30	40	KGEB	biogenic
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](OC[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	575417225	WEDQXMFONKFJMH-UUXMQKDOSA-N	977.966	3.272	30	40	KGEB	in-vitro
CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5956271	DFGKYLMAHIRMKP-YZWPFYHMSA-N	588.591	3.116	30	40	KGEB	
COc1ccccc1[C@@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCCN1CCOCC1	8897612	FORBCDQENLKYGO-AREMUKBSSA-N	516.598	3.490	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1ccncc1	100976408	FRXJDOYJRPUTLQ-UHFFFAOYSA-N	536.643	3.465	30	40	KGEB	
CC(C)[C@@H](NC(=O)CCC(=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)C(=O)N[C@H](C(=O)O)c1ccccc1	217343148	CZYFGJSZHBPKMW-DWIJCSIDSA-N	694.822	3.196	30	40	KGEB	
CCOC(=O)COc1c(Cl)cc(Cl)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408943216	FIYMHOKNOBAUMV-HCDPAWRRSA-N	639.489	3.456	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCC#N	408945466	HOOAJNVBMIZPLV-FHCJZJPSSA-N	592.436	3.416	30	40	KGEB	
CCNC(=S)N1CCN(CC/N=C(\C)c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)CC1	10342256	XXJQVVJVOPERFK-MZJWZYIUSA-N	525.626	3.115	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	101162761	SKEPIVYGBUDMSP-QHCPKHFHSA-N	591.455	3.481	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	110361999	NJOZIIOPCOXMFG-KMBIYUNPSA-N	547.633	3.496	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc3ccccc3nc1O)C2=O	604404587	FDGZWDXDPBLNIJ-VOZGCOFFSA-N	631.041	3.443	30	40	KGEB	biogenic
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(CC)c2ccccc23)cc1C	98047968	YMMWBZMHCDXXRX-WJOKGBTCSA-N	545.636	3.381	30	40	KGEB	
COc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)Nc4ccccc4)CC3)C(=O)C2)cc1OC	100428839	HSMSLJYZGHEPQO-UHFFFAOYSA-N	506.603	3.043	30	40	KGEB	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccccc1	104057940	XUMJCJSUWIEZNV-ZJMAKVHZSA-N	576.645	3.380	30	40	KGEB	
C#CCOc1c(I)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408955809	QVSICNGKMDMNLE-QWPGXGNOSA-N	692.507	3.222	30	40	KGEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O	1772588282	BTYTWXWAFWKSTA-ZQLVJACZSA-N	530.658	3.311	30	40	KGEB	biogenic
COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O	102510827	JVHJRETUTTXUAJ-IUKMQXEJSA-N	510.587	3.250	30	40	KGEB	
CCOC(=O)CCC[C@H]1[C@H]2SC[C@](NC(=O)c3ccccc3)(/C2=N/O)[C@@]2(O)[C@@H](NC(=O)c3ccccc3)CS[C@H]12	103601215	DBWVBLINPCKLCP-ACBJDMDCSA-N	583.732	3.109	30	40	KGEB	
COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)cc1	118919038	IVAGXCRUCDZJRB-SRBLNFQVSA-N	593.717	3.256	30	40	KGEB	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@]5(C)O[C@H]5C)[C@@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2	253504001	BUVRFGBECZFCRL-NGKRCXTPSA-N	844.904	3.345	30	40	KGEB	biogenic,in-vitro
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408829834	OUUGRQYLIPMKJM-FVIVVMBBSA-N	502.592	3.127	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OC(C)C)c(OC)c1	408959446	ZRHQJRSBISRJAN-DJCCFMDRSA-N	556.616	3.003	30	40	KGEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	12660446	SHERYDHOTYZNHC-KKEQSQRISA-N	541.689	3.028	30	40	KGEB	
C#CCOc1ccc(OC)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)c([N+](=O)[O-])c1)C(C(=O)OCC)=C(C)N=2	102264627	DYCSHJHQZQVBGD-LWUPDDLQSA-N	547.589	3.036	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)cc(Cl)c1O	408953614	OVDALVCGHHXREK-GSFXBFHASA-N	553.399	3.220	30	40	KGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310258	YVZYEDPFIBYRMX-BIRDCNOKSA-N	541.047	3.219	30	40	KGEB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=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	118921985	LPYOTLGAPDTHHE-FDTZFEIHSA-N	623.743	3.013	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OCC	408912440	QTFBUZICYKHTLR-NKVSQWTQSA-N	514.276	3.381	30	40	KGEB	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OCC(=O)O	409068300	AEZVRZVSWAGLMA-UHFFFAOYSA-N	523.323	3.464	30	40	KGEB	
C/N=C(\NC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)NC)cc3)cc2[N+](=O)[O-])cc1	1694063	SMVLYWZFHFFZOJ-UHFFFAOYSA-N	501.547	3.291	30	40	KGEB	
CC/N=C1\S/C(=C\c2cc(I)c(OCC(=O)O)c(OCC)c2)C(=O)N1CC	13880461	OPFKETIKFLPONA-XNSDCXBGSA-N	504.346	3.465	30	40	KGEB	
C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@]32C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@@]12C	247931582	CLYLZXCYEKJUEK-LPUAHYQHSA-N	518.603	3.321	30	40	KGEB	biogenic,in-vitro
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CCCC(=N)N)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	253533106	AJKMRZLROUQYQK-VURJAMPDSA-N	540.705	3.450	30	40	KGEB	biogenic
CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408957950	UVPXMSBFTKYYAB-IGSAFADJSA-N	556.616	3.005	30	40	KGEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1cccc(Br)c1	1655567	IBYPNPBFBRWLGG-PXLXIMEGSA-N	533.466	3.267	30	40	KGEB	
CC(=O)N[C@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O	70712140	KFBKUSUFGSUNCE-KLEWQPRJSA-N	505.523	3.259	30	40	KGEB	biogenic
C[C@H](CC(=O)C[C@@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O	1857787684	ZWMMEKXOLCCKLA-QEVNBXTJSA-N	532.674	3.246	30	40	KGEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)cc1[N+](=O)[O-]	1893854	CCYGMCPEFLVPMP-BYNJWEBRSA-N	500.515	3.294	30	40	KGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	34378454	QBNXPXDPEWFLRU-LBKCIFGTSA-N	503.624	3.429	30	40	KGEB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/NCc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	70665672	FYUXEMMUHOXKDQ-XQLKSBPOSA-N	508.659	3.475	30	40	KGEB	biogenic
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	98046831	XPXXDBIMRXBYOP-HKBQPEDESA-N	561.635	3.059	30	40	KGEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(N)=O	1531382737	JKHUGGMZQXHDJJ-UVHMKAGCSA-N	554.344	3.423	30	40	KGEB	
C=CCn1c(=O)/c(=C/c2cc(Br)cc(Br)c2O)s/c1=C(/C#N)c1nnc2n1CCCCC2	3178764	ISNCZHMCMSDQDU-SYGSZGCRSA-N	577.302	3.196	30	40	KGEB	
C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@H](CC(C)C)C(N)=O)=C[C@@H](NC(=S)Nc2ccc(C)cc2Br)[C@H]1OC(=O)NCC=C	4147159	PGVIMLYCOLTJLJ-MOUTVQLLSA-N	679.638	3.320	30	40	KGEB	biogenic,in-vitro
Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	16044360	PXLHHSCKYNRNMN-UHFFFAOYSA-N	512.661	3.388	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1	16956154	WOZMRDGYPDGCCS-IBGZPJMESA-N	520.332	3.159	30	40	KGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1	102493776	NWZODDVOJWOTFS-NPJIAGGLSA-N	504.562	3.464	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c(C)c1	102932105	UNOOIYRINOVEDV-SBXHHDGASA-N	510.587	3.165	30	40	KGEB	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@@]5(C)O[C@H]5C)[C@@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2	253503978	BUVRFGBECZFCRL-DNIVNUKDSA-N	844.904	3.345	30	40	KGEB	biogenic,in-vitro
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409037142	XQNBGLHHCCUETP-FQWPPLDYSA-N	523.010	3.472	30	40	KGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12C(=O)N(C)c1ccc(Br)cc12	20677044	DOTMCPSMFJLIDC-YYUOZPCZSA-N	513.344	3.421	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)O	409409662	WFIDRLGJIBXYGZ-UQXKVLDMSA-N	511.756	3.494	30	40	KGEB	
CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC	1085194912	JTSDBFGMPLKDCD-JNXVZQJDSA-N	869.147	3.341	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770166	UGDUEVYZIWXULA-UTWPHBJQSA-N	628.501	3.489	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC)c(OC)c1	408958274	VKDPUYDGQCULLM-ZSQGPWTJSA-N	577.034	3.268	30	40	KGEB	
C[C@@H](CC(=O)C[C@@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O	1857787683	ZWMMEKXOLCCKLA-DDAHNCDTSA-N	532.674	3.246	30	40	KGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	1451674	LXRUWJAEVKATQY-MHZLTWQESA-N	546.624	3.499	30	40	KGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147581	IKXLNQCDKOBZAI-GDLZYMKVSA-N	503.599	3.206	30	40	KGEB	
CCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1	38152193	DTXUOGXORNOTAH-UHFFFAOYSA-N	547.427	3.293	30	40	KGEB	
CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972867	VRZKOGSYKNTBTB-OLRQPGBRSA-N	526.434	3.495	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC(F)(F)F)cc2)cc1OC	101315746	RFXILHSPYHPWFF-ZAAFALQESA-N	530.546	3.447	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2C)o1	408942984	DYKXGEPXDRVVPH-PUVPQEROSA-N	592.605	3.474	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=c3/s/c(=C(\C#N)C(=O)C(C)(C)C)n(C[C@H]4CCCO4)c3=O)o2)cc1	97981829	KSFHIWYFOKOBMW-ZHLZUZAPSA-N	597.759	3.498	30	40	KGEB	
CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	97982138	SDTJTZPTRKISJG-LQUAGZSJSA-N	534.635	3.217	30	40	KGEB	
C#CCOc1c(I)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	409138569	DUNPRXKUJPZZSK-QGZVFWFLSA-N	523.323	3.166	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)N1CCOCC1	409308710	YEPDCJOGLZZHHZ-UHFFFAOYSA-N	519.783	3.241	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cc3cccc4c3n(c1=O)CC4)C2=O	604404805	SEMGBHQCWHBFNY-ZYOQBKFVSA-N	657.079	3.060	30	40	KGEB	biogenic
COc1cc([C@@H](c2c(C)nn(CCC#N)c2O)c2c(C)[nH]n(CCC#N)c2=O)cc(Br)c1O	101620301	UMPDIQRYMZBYMH-LJQANCHMSA-N	515.368	3.180	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1	408945452	HOJMQQWRWZBHMC-AGISTJLNSA-N	578.578	3.165	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nc(-c4ccccn4)no3)C[C@H]1C)C2=O	604403863	ASFTWNFNPYMIFW-SHZVTRLKSA-N	510.934	3.441	30	40	KGEB	biogenic
C=CCN1C(=O)/C(=C/c2cc(I)c(OC(C)C)c(OCC)c2)C(=O)NC1=S	408903007	UECUOHXQUVBFQZ-MDWZMJQESA-N	500.358	3.290	30	40	KGEB	
N#C[C@H](C(=N\NC(N)=S)/C(=N\NC(N)=S)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	16957361	UXUWNIAETPUALY-WQLOKPDESA-N	503.444	3.286	30	40	KGEB	
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)[C@H](C)CC	34112284	AKFIXMYXISUTAF-BWANMSGQSA-N	530.658	3.044	30	40	KGEB	biogenic,in-vitro
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc(I)c1OCC#N	100215963	LFQZPDSTWKOMTK-NTEUORMPSA-N	519.320	3.033	30	40	KGEB	
Cc1ccc(S(=O)(=O)NN=C2[C@H]3C=C[C@@H]4C(=NNS(=O)(=O)c5ccc(C)cc5)[C@H]5C=C[C@H]2C5C34)cc1	101049148	PFYGTCNJIUSWIY-NBQZKVBHSA-N	522.652	3.136	30	40	KGEB	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	255981887	JTSDBFGMPLKDCD-JIZPPWTLSA-N	869.147	3.341	30	40	KGEB	in-vitro
CCOC(=O)COc1ccc2ccccc2c1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408956816	RWGWJNNGENXVGY-FTAXSTFOSA-N	620.659	3.302	30	40	KGEB	
COc1ccc2cc([C@@H]3C4=C(C[C@@H](C)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)Nc4c3c(=O)n(C)c(=O)n4C)c(=O)n(C)c2c1	604404545	PGDNELYMFCEVCL-RBGNCSDOSA-N	675.094	3.050	30	40	KGEB	biogenic
COc1ccccc1C(=O)NC1=C(C(=O)c2ccccc2)N(CCN(C)C)S(=O)(=O)c2ccccc21	1405768	PPVMVMLZNHDPHS-UHFFFAOYSA-N	505.596	3.243	30	40	KGEB	
COc1ccccc1[C@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCCN1CCOCC1	8934774	FORBCDQENLKYGO-SANMLTNESA-N	516.598	3.490	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	34889577	AZGUBYWZXGLZIX-IBGZPJMESA-N	519.986	3.459	30	40	KGEB	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1OC(C)=O	70680413	FPIVCKLVSVCJHW-HMMCHZDHSA-N	590.710	3.004	30	40	KGEB	biogenic
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317817	PGJGIVVFCDDKBN-XWGOGYMWSA-N	530.384	3.274	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC#N)c(Cl)c1	408943162	FGGDAARFSPABOA-BGINGSEISA-N	592.436	3.416	30	40	KGEB	
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)c(OC)c2OC)OCO3)C1	9042727	ZYVVJDZOGPQQFM-VQHVLOKHSA-N	514.551	3.022	30	40	KGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(S(=O)(=O)N2CCCCC2)cc1	101337566	BDEMRNGYCBYPIA-AREMUKBSSA-N	571.671	3.301	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)c(OC)c1	102892039	KKFDRAVMLYSMKA-SBXHHDGASA-N	544.626	3.034	30	40	KGEB	
C=C1C(=O)[C@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2OC(C)=O)[C@@]1(C)[C@@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O	245238766	ARIWWMJEQPXFKH-FHINQWIASA-N	518.603	3.321	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC	8441429	QRPPQTRHDSWEFR-UZUQRXQVSA-N	511.527	3.241	30	40	KGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	9311956	VYKPPBYHJMJOMU-SIBVEZHUSA-N	505.615	3.377	30	40	KGEB	
COc1ccc(CCNC(=O)C[C@H]2S/C(=N\N=C\c3cccc(Br)c3)NC2=O)cc1OC	21548930	PSQXJLJUWISQFR-HUHXJTTESA-N	519.421	3.137	30	40	KGEB	
CCOC(=O)[C@@](NC(=O)Nc1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1)(OCC(F)(F)F)C(F)(F)F	100228617	JTFFPXJAZUTLAR-JKSUJKDBSA-N	544.323	3.132	30	40	KGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC	409143430	FDSFNBIICPPRIF-KQWNVCNZSA-N	507.568	3.219	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1	408851382	YMNYXNXXVNHGFO-NLZIUFDSSA-N	536.606	3.086	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccccc2)o1	408959061	YELPZUVZANIXRX-MLPXVHMNSA-N	534.569	3.467	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@@H]2c2cc(OC)c3c(c2OC)OCO3)cc1OC	100255002	AZXASKBGEKFQKS-JOCHJYFZSA-N	540.569	3.124	30	40	KGEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	101316543	OSHBMKJWVFJJHX-UUPPDPECSA-N	573.693	3.148	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C(=O)OC)cc2)c1C	408946950	IYNHENDFOLDWGA-OCXLSZSESA-N	619.675	3.401	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C	102878457	SNWJWCWKVOBMOA-HFEWCJDKSA-N	513.591	3.199	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(Cl)c1O	408938564	ARDVBYJZOQKNCE-SYGFZAHWSA-N	597.850	3.329	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OC	409050301	UDTLGMRFVYBHDF-SFKHYTNKSA-N	636.723	3.495	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409238695	BHMONXZKDXAGQW-BOPFTXTBSA-N	563.348	3.405	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1I	409254205	VZTKHXOQCJFOHK-GZTJUZNOSA-N	657.202	3.448	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1cccc(F)c1	409409829	XOTUNNXSVYOEIE-PCNTZYQVSA-N	522.489	3.291	30	40	KGEB	
C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O[C@@H]5O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C	1534688771	OOMGWJIJFFWTJT-JRVDHZLVSA-N	907.104	3.248	30	40	KGEB	
Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	8872383	MYCGGPJWWUJILY-WSDLNYQXSA-N	541.248	3.375	30	40	KGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)s1	8896707	VAPYQTSRRCDEMT-GOSISDBHSA-N	506.422	3.433	30	40	KGEB	
COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1OC	16739599	IZHBIJXEKLEEBC-GREVDYEHSA-N	511.419	3.382	30	40	KGEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cccc1OC	408968903	CPNHUCVPBRVEOT-NQCZSQBNSA-N	594.686	3.406	30	40	KGEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	575626380	IXQKXEUSCPEQRD-LTFRXMBESA-N	558.712	3.499	30	40	KGEB	
C[C@H]1C[C@@H](C)C[C@]2(C)[C@H]1[C@@H]1Oc3ccc(cc3)C[C@@]3(O)C[C@@]4(C[C@H](O)O[C@]5(C)[C@@H](C4=O)[C@@H]1[C@H]2[C@]1(C)O[C@H]15)C(=O)N3O	1772591310	RVJXTCXSOXHMSP-HTFOSPJJSA-N	567.679	3.075	30	40	KGEB	
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(F)cc1	100239184	ALZXELPWRDIKOR-IYJAXOPISA-N	534.606	3.066	30	40	KGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC	408795251	BTBQVEZWBARXDR-GZTJUZNOSA-N	527.327	3.313	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OC)c(I)c1	408943389	FOSVKZHOQZMCLO-SIFCRSQOSA-N	750.328	3.425	30	40	KGEB	
NC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I	409407058	ZMMPSTUWKNUGCD-UHFFFAOYSA-N	524.318	3.414	30	40	KGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147476	ADJBYVHQLPNOME-PMERELPUSA-N	531.609	3.073	30	40	KGEB	
Cc1ccc(C)c(N2C(=O)C(=O)[C@H](c3nc4ccccc4s3)/C(=N\c3cccc4c(=O)[nH][nH]c(=O)c34)C2=O)c1	102945778	YCNXHSFIIYQBPS-ZKNOMKLHSA-N	537.557	3.442	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCn3cnc4ccccc4c3=O)C[C@H]1C)C2=O	604405240	OGIAHBSBFMYDDI-PTFIGZPYSA-N	509.946	3.164	30	40	KGEB	biogenic
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(N)=O	1531297868	WPWCTWZXFQQCCG-ZCUUTASWSA-N	502.325	3.327	30	40	KGEB	
CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1-c1ccccc1	5956351	JQODQEJNUFACEM-JKQNWLLZSA-N	557.024	3.226	30	40	KGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2ccc(C)cc2C)c1=O	101432511	OOCPEGJYLPCACW-UHFFFAOYSA-N	540.576	3.263	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036058	KZUFJRXBHLRECO-RNECYNAXSA-N	700.564	3.422	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20219304	BWKYEVVKWGYISP-AREMUKBSSA-N	520.582	3.323	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	101286990	YEVCUDDKGAXKNK-SBXHHDGASA-N	507.543	3.304	30	40	KGEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1OC(C)=O	118922253	FPIVCKLVSVCJHW-PXRIXWMESA-N	590.710	3.004	30	40	KGEB	
CS(=O)(=O)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1	5662686	MYQXMTLALZTTFT-ZWEKWIFMSA-N	548.617	3.178	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2OC)cc1OC	101307590	RRTFQWJJZKIGIN-DYEHFMOHSA-N	511.021	3.210	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408927751	XOLRMHBOQHLDNM-FQWPPLDYSA-N	614.461	3.424	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(Br)s1	408948480	KISYVYRHFITNDY-RXPUKQNLSA-N	553.435	3.031	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409039145	QPEQWZMVICHZSS-GTWFGUSFSA-N	547.633	3.496	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041116	ZFGSZXNVSBVZOO-CJIXEESDSA-N	670.538	3.414	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	8438583	CXDPNFXCHWMCNA-WLGHQHAYSA-N	520.607	3.250	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(=O)OC)cc2)c1C	9173661	XMTHIUSJNYBJRN-QFIPXVFZSA-N	511.575	3.125	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccn4)c(=O)n32)cc1OCC	33145055	XKMPZCWXQZSHEM-GOOXQAOHSA-N	505.596	3.157	30	40	KGEB	
CCC/C(N[C@H](C)CN/C(CCC)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	100637532	ZEQTYYKGWIBESH-XDCFLBQTSA-N	574.715	3.377	30	40	KGEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101313291	FIGLQLOIGIZRAZ-VUDKEIIRSA-N	532.482	3.192	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)N3CCOCC3)c(OCC)c2)SC1=S	409227884	SMFGCFUUMLRWTH-ATVHPVEESA-N	574.462	3.315	30	40	KGEB	
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cl)c(/N=C4/N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)c1	2959364	BWHVROAPNXFRRN-IRLDBZIGSA-N	519.092	3.409	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O	4177707	BWTDEZHSPWXPFX-UHFFFAOYSA-N	549.653	3.050	30	40	KGEB	
C/C(=N\N/C(S)=N/c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(N2CCOCC2)cc1	17546177	OJOIAEQPKPGQIW-YZSQISJMSA-N	538.095	3.129	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)ccc1O	409050445	VSGIYYKBXOGXEB-FSFYKJEYSA-N	592.670	3.183	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](OC2=C(CC=C(Cl)Cl)C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5430767	YDEPCCXLMFQLMY-UVUUWJHSSA-N	613.399	3.129	30	40	KGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1	9354274	HRQOTIWGLZHLTA-XMMPIXPASA-N	505.527	3.340	30	40	KGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24193178	JCOPRPRKZKRTKT-LBEKAKSKSA-N	501.583	3.227	30	40	KGEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1	101101232	JRRLWOHHRKWWIO-HFEWCJDKSA-N	539.430	3.468	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1	409406083	JKCLUZJLHGZPDN-BSWISCRUSA-N	504.499	3.152	30	40	KGEB	
C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)[C@H](OC(=O)C[N+](C)(C)C)C[C@]12O	504213810	MBTJGMMOEIFQDX-FDZUANIMSA-N	590.802	3.089	30	40	KGEB	
CCOc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1	8833904	NVPIKYAHUWBQSK-AREMUKBSSA-N	516.598	3.490	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC	14132881	YIBGDVMTEBTNAP-XNTDXEJSSA-N	516.291	3.287	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OC)c(OCC)c1	408958797	WUAJVNKSHQMTBL-DEKUJFBWSA-N	621.485	3.377	30	40	KGEB	
C=CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-]	409399729	LCVOGCMODRHVOQ-ZSOIEALJSA-N	506.265	3.395	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2scc(-c3ccco3)c2c1=O	13134163	KWPPSTNBERHKPJ-UHFFFAOYSA-N	502.599	3.282	30	40	KGEB	
CC(=O)O[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1OC(C)=O	70708414	ACPAJGMMTDTAEW-XKPCKSJOSA-N	615.720	3.245	30	40	KGEB	biogenic
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2OC)cc1OC	101307586	RRTFQWJJZKIGIN-IFGCWSJYSA-N	511.021	3.210	30	40	KGEB	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=N)C(N)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	252286858	QIHXROBNYFPZNR-RAOJWDBNSA-N	709.793	3.102	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c2ccc(SC)cc2)C(=O)C[C@H]1C	1547139413	PPUZGTYLFRNVJF-NBNPSQHNSA-N	666.170	3.262	30	40	KGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1105747	RNBGPCUPYXXWHO-REWPJTCUSA-N	514.575	3.368	30	40	KGEB	
C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc3c(c2c1=O)CC[C@H](C)C3	12567823	SWDRRNGRKXTKJA-INIZCTEOSA-N	512.657	3.439	30	40	KGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1	102925589	BUXNTXOEVDYNSL-CJJGVWJISA-N	516.598	3.333	30	40	KGEB	
COc1ccc(CCN2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	226452842	XCLAJUJPRBCMMT-MUFQVURISA-N	573.737	3.471	30	40	KGEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1	408595994	LOZWEZAXHZZVDF-UHFFFAOYSA-N	511.579	3.483	30	40	KGEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(OC)c3OCC#N)c2=O)=N1	409033243	OGFBPVGEPKLOGB-WVWKGNOCSA-N	615.449	3.314	30	40	KGEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N\[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)C(C)=CC(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	263607432	RYCBEGMWBUYSAD-ZRROKVTJSA-N	822.905	3.136	30	40	KGEB	
CCOC(=O)[C@H]1[C@@]23C(=O)N4C(C)(C)CC5(C=CC(=O)C=C5)[C@]14OC(c1ccc(OC)cc1)=C2C(=O)C(=O)N3c1ccccc1O	604406273	AGFVLLUZTXVFCL-HOMOBGQPSA-N	610.619	3.078	30	40	KGEB	biogenic
COCCc1noc([C@H](CCSC)N/C=C2\C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)n1	1547139452	QEHQPGUMXNVKKG-PWYOGPHGSA-N	580.059	3.389	30	40	KGEB	
Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	97980889	JXBSKXMDHVKSIH-ZXVVBBHZSA-N	553.714	3.122	30	40	KGEB	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118921768	WSADXMODJOJOJD-NJYYHUFJSA-N	634.774	3.453	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)cc1	2049324	WUHVMBLIOVTLTF-QKSFETHESA-N	518.591	3.288	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	20064694	LMXIKDMIJPGTLR-OAQYLSRUSA-N	517.376	3.074	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	409321389	GHEZCTGYYGPLLX-UHFFFAOYSA-N	522.743	3.419	30	40	KGEB	
CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C(=O)OCC)CC2)SC1=S	9462951	YJPFDZXVXWZYHQ-RGEXLXHISA-N	517.677	3.235	30	40	KGEB	
C=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C	71877926	LIFWJOZSNQRGRS-BRJBCBLBSA-N	560.640	3.138	30	40	KGEB	biogenic,in-vitro
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(N(C)C)o4)c(=O)n32)cc1OCC	101310683	OUWWLBNXOJOKCY-YHHBSCGTSA-N	537.638	3.421	30	40	KGEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)O)c(I)c1	408793621	FRMZGLCBYPPXKZ-IBGZPJMESA-N	531.302	3.496	30	40	KGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1	8996330	IHHFNGPHPFUHDJ-CJJGVWJISA-N	520.582	3.167	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC	408808454	IZKZDMMEDPTSOO-LFIBNONCSA-N	516.291	3.368	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(O[C@H](C)CC)c(OC)c2)C(=O)NC1=S	408903579	ZZTCXACZUSFSGR-KAQJVSAMSA-N	500.358	3.290	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	96295627	NDESTHACKGKXRO-XMMPIXPASA-N	505.527	3.340	30	40	KGEB	
C#CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408577792	ZXOGGLYEIQCZIQ-KKNBWQJFSA-N	500.349	3.428	30	40	KGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9042306	JFCIMDOIAHWLLD-KQAPWQHSSA-N	504.587	3.185	30	40	KGEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3=O	1772588279	BTYTWXWAFWKSTA-KPWYXWLHSA-N	530.658	3.311	30	40	KGEB	biogenic
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16740970	MEEUCHHRFWYFCH-AETJLYRYSA-N	504.430	3.190	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)cc1OC	101311661	HEWKUJKJEPQJGW-BFNGYNHWSA-N	543.436	3.450	30	40	KGEB	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)[C@@H](C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C3C(C)C)[C@@H](C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C2C(C)C	150341400	OIORHSUREQPUOV-QZTJIDSGSA-N	738.706	3.149	30	40	KGEB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408802052	CIXOPGLUFZVDMI-VLOXRPPESA-N	633.439	3.453	30	40	KGEB	
COc1cc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc(OC)c1O	604404161	KHVVXIMVPMQGRA-KYZYYZSESA-N	568.970	3.216	30	40	KGEB	biogenic
Cc1ccc(S(=O)(=O)NC(C)(COS(=O)(=O)c2ccc(C)cc2)COS(=O)(=O)c2ccc(C)cc2)cc1	1763162	KFKHTTSOQOFXGU-UHFFFAOYSA-N	567.707	3.460	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	32634461	GPLKCVRXWFRPGQ-QKGRYLSMSA-N	529.684	3.420	30	40	KGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310262	YVZYEDPFIBYRMX-MFMSJJFVSA-N	541.047	3.219	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc(Br)c1O	102885581	TXNOKYLXIYATFB-RQBWANKVSA-N	531.403	3.470	30	40	KGEB	
O=C1C(N2CCCCC2)=C(n2nnc3ccccc32)C(=O)C(N2CCCCC2)=C1n1nnc2ccccc21	1246455	BKOXZVVTVZCRAU-UHFFFAOYSA-N	508.586	3.337	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32634659	PHHUPXWAKQPGEF-AFSIVLORSA-N	507.556	3.222	30	40	KGEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c1	97980892	BHPIAYOWIMUXQK-LFVJCYFKSA-N	530.701	3.218	30	40	KGEB	
C=C(C)C(=O)Oc1cccc(N2C(=O)[C@@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(OC(=O)C(=C)C)c3)C(=O)[C@H]42)c1	100701284	FWTLOPMCGKBIKL-OLNPOFRYSA-N	566.566	3.377	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC(=O)OC)c(Br)c1	408957400	SWMAVGQFZWQTHE-GRLLSRNWSA-N	669.913	3.175	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	409102045	XQTKVSBBQQRYNZ-KBVGCWLLSA-N	515.325	3.300	30	40	KGEB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)cc2)CC1	11852961	QEYGNVORUYPMQO-UHFFFAOYSA-N	525.612	3.397	30	40	KGEB	
C=CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1	23074296	LFMDJXZILLCDHS-UHFFFAOYSA-N	518.064	3.410	30	40	KGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301601	VZGATCJPRDPGNH-PTLTXODJSA-N	510.682	3.049	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(Cl)cc1	105647724	WCOAURAFHIINKU-OGLMXYFKSA-N	540.024	3.232	30	40	KGEB	
CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)Nc2ccccc2)c(OC)c1	409373575	VAZRQRJGLQRZKU-SSDVNMTOSA-N	512.373	3.135	30	40	KGEB	
COc1cc2c(cc1OC)[C@]13CC[C@@H](OC)C[C@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)N3CC2	37246231	PCLCSPLUZXKIGE-JFZGDUPQSA-N	501.601	3.195	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1OC)C(C(=O)OCC)=C(C)N=2	59418389	HOIUZMIJMHGMSK-LWUPDDLQSA-N	520.607	3.380	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317648	PNFVDAXPODRUKZ-DZQKVFKYSA-N	531.656	3.392	30	40	KGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1	102898034	CPWBLXNRVJKRDF-WOOAAIBNSA-N	513.399	3.312	30	40	KGEB	
CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C	263599451	IXQKXEUSCPEQRD-LGJAKVRZSA-N	558.712	3.499	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1I	408930257	USDRULVKBUDXSE-HIZUVTEDSA-N	586.189	3.370	30	40	KGEB	
CCOC(=O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409356352	MRGZDZLFGMDHGI-UHFFFAOYSA-N	525.153	3.451	30	40	KGEB	
COc1ccc(CCNC(=O)[C@@H]2CC(=O)N/C(=N/N=C(C)\C=C\c3ccc(N(C)C)cc3)S2)cc1OC	9010574	FOKZTUAPSUWCPN-KABAIRMMSA-N	523.659	3.496	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=c3/s/c(=C(\C#N)C(=O)C(C)(C)C)n(C[C@@H]4CCCO4)c3=O)o2)cc1	97981828	KSFHIWYFOKOBMW-LMQLYACKSA-N	597.759	3.498	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21	100875931	CVDAUCSYWQSMNZ-RFBIWTDZSA-N	554.675	3.029	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OCC	408939592	BKGVABZLRQZNKI-RLWAIIQZSA-N	621.485	3.377	30	40	KGEB	
CC1(C)O[C@H]2C[C@@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)OC[C@H]2O1	70665210	OKZZRPQCLDFIMW-CSZJODNTSA-N	560.684	3.189	30	40	KGEB	biogenic
CC(C)[C@H](NC(=O)CCC(=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)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	150344997	JRBSQVCJFAEFQM-BWSXYJRLSA-N	708.849	3.066	30	40	KGEB	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C	306122908	FZYOVNIOYYPUPY-JTHDOBQESA-N	822.953	3.426	30	40	KGEB	in-vitro
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC(C)C)c2)c(O)c1	20309460	YVZAKVRHOOLIKJ-RUZDIDTESA-N	510.587	3.489	30	40	KGEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223506523	GYXCTVLZRYJVLG-PMERELPUSA-N	593.702	3.167	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O[C@@H](C)CC)cc1	408950290	MGCKKKYAYSAEMQ-MVTARBOWSA-N	540.617	3.384	30	40	KGEB	
C[C](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O	1560404599	PSLWEXXAQLIDOQ-FHRNIWCXSA-N	529.650	3.269	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)cc1	9412677	ACDHQIDVOPKWDI-NPJIAGGLSA-N	508.571	3.023	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	16682399	ZWFSTWASODWNQD-XPCGLTFESA-N	520.607	3.250	30	40	KGEB	
COc1ccc(/C=N/n2c(O)nc3c([nH]c4ccc(F)cc43)c2=O)cc1CN1C(=O)c2ccccc2C1=O	17112276	CYMQJKGIGDYGGW-XKJRVUDJSA-N	511.469	3.410	30	40	KGEB	
C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1O	408959105	YHSTXHBKIFCPCA-LDTLGUNKSA-N	568.627	3.040	30	40	KGEB	
C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]34C)[C@H]12	1903846633	ISNDTNDJSXYNKT-QYVYABTPSA-N	750.967	3.377	30	40	KGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc2c(cc1Br)OCO2	35877279	FKMZTZBEAILYSW-XVWMFJGMSA-N	506.349	3.354	30	40	KGEB	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](C)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70698661	MFOLAQXDHNHVHI-AIVMSUMKSA-N	559.656	3.302	30	40	KGEB	biogenic
C=CCNC(=O)c1cc(I)cc(I)c1I	101266494	CKCZRUNIEXCXCM-UHFFFAOYSA-N	538.892	3.416	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCC#N)c(OCC)c1	408946196	IFNQDXSSNOHFRW-CJKHVQTFSA-N	693.495	3.113	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	8859413	LITXZRQEWUWXBW-OAQYLSRUSA-N	501.923	3.167	30	40	KGEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c([N+](=O)[O-])c1	12648934	ARJGWJKMSSGNCW-SSDVNMTOSA-N	515.460	3.487	30	40	KGEB	
COc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=S)Nc4ccccc4)CC3)C(=O)C2)cc1OC	100424868	FKYZRWWDEDHGNG-UHFFFAOYSA-N	522.671	3.208	30	40	KGEB	
CCOC(=O)COc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409345881	LSOLAEQBMQQHGN-UHFFFAOYSA-N	619.153	3.135	30	40	KGEB	
Cc1ccc2nc([C@@H](C#N)C(=O)c3nc(N4CCN(Cc5ccccc5)CC4)ncc3Cl)[nH]c(=O)c2c1	25326624	NRUQRABYIKTSKB-FQEVSTJZSA-N	513.989	3.487	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)c1C	102522846	ZDRNXTDHKZNWFI-COUQNMRISA-N	513.566	3.091	30	40	KGEB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCc1ccccc1C#N	103856689	IVSHASIJZIKSHE-UHFFFAOYSA-N	547.374	3.349	30	40	KGEB	
CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)OC(=O)CC	254194002	VYWWNRMSAPEJLS-RVPGWPFOSA-N	828.006	3.158	30	40	KGEB	in-man
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(O)c(I)c1	408959142	YMDITBXLLFOGDQ-HFAWVOQKSA-N	689.301	3.280	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OC	409050300	UDTLGMRFVYBHDF-CWJUKMOQSA-N	636.723	3.495	30	40	KGEB	
CCCc1ccc(C(=O)/C(C#N)=c2/s/c(=C\c3ccc(N(C)C)c([N+](=O)[O-])c3)c(=O)n2CCCOC)cc1	102963306	JKONEZNZVVJQSW-TVKOHGLVSA-N	534.638	3.259	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C(C)C)cc1	408943029	FABQZNBBOIQQTJ-FZEVWGAESA-N	510.591	3.331	30	40	KGEB	
CCOC(=O)COc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)ccc1OC	409198236	AKUOMZAGSXQKLD-PKAZHMFMSA-N	505.579	3.424	30	40	KGEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	109735715	MLJQBVDRDZCGFE-IBGZPJMESA-N	540.671	3.313	30	40	KGEB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCC#N	409038042	OIUJVPDEYABINE-FVIVVMBBSA-N	503.580	3.099	30	40	KGEB	
C=CCOc1c(Cl)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC	409090358	PDZITNOSMZFITI-UHFFFAOYSA-N	553.062	3.038	30	40	KGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	8859341	MDJIZYANRYBKKH-RUZDIDTESA-N	510.587	3.403	30	40	KGEB	
COc1ccc(CCN2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302947	XCLAJUJPRBCMMT-WZMSJIQNSA-N	573.737	3.471	30	40	KGEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101313293	FIGLQLOIGIZRAZ-JBOYTTPDSA-N	532.482	3.192	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	8859481	FDRLHVVRFKPDBC-NRFANRHFSA-N	531.631	3.086	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O	53319400	KSACXAJZEJCJJY-NRFANRHFSA-N	547.402	3.465	30	40	KGEB	
COc1ccc(C(OCCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1	100006773	LRHRYBWVKUOBTO-VWLOTQADSA-N	583.615	3.266	30	40	KGEB	in-vitro
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1I	409135976	WZKOSBDDYBFHDV-IZZDOVSWSA-N	569.114	3.029	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1	409293279	XSUDOLULPATURC-LBPRGKRZSA-N	533.335	3.461	30	40	KGEB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	35535124	XBEWXAUNLAZLJF-RYUVBPIJSA-N	509.628	3.386	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@]23C(=O)N(CCC)c2ccccc23)cc1C	98047857	WUTLUKDHGJATKF-HKBQPEDESA-N	545.636	3.381	30	40	KGEB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=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	150402851	BXZQVTPQVZHJNP-RYIVCUPMSA-N	660.764	3.271	30	40	KGEB	
C#CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408577794	ZXOGGLYEIQCZIQ-VJOOLPTMSA-N	500.349	3.428	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408906420	JFFQBDZBCOJDOA-KZVLXBEFSA-N	533.606	3.108	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O	409299207	RHVXLDWZDVPGGU-UHFFFAOYSA-N	553.167	3.138	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)nc2sc(CC)cc2c1=O	12616564	WXCQALLUYGWALC-UHFFFAOYSA-N	506.675	3.496	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316933	ANVRWMNTMHJMGT-MDIWMREMSA-N	527.974	3.485	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C	102507810	DOALKFGSBAJXHG-ZZIWUOEGSA-N	523.630	3.470	30	40	KGEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccccc1	104057929	XUMJCJSUWIEZNV-DPRQWMOBSA-N	576.645	3.380	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC#N)c(OC)c4)c(=O)n32)cc1OCC	408935783	NRQKMTWVYUKWOE-HYIDZWCSSA-N	584.050	3.380	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC)c(OC)c1	408959358	ZKKIFCUJEGSAIK-JPWUEOFHSA-N	621.485	3.377	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21	409389558	QJQUUXIJXJXEHA-KQAPWQHSSA-N	543.645	3.490	30	40	KGEB	
CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1I	8386619	HDURPJRFNVVOKX-RDRPBHBLSA-N	659.485	3.213	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	8438574	IYHFLCOJWWCCCJ-ZDGAQAAHSA-N	550.633	3.258	30	40	KGEB	
Clc1ccc(COc2cccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2)cc1	8872381	PZRIHYULWOIXOX-WPWMEQJKSA-N	509.998	3.223	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S	20230748	HGZQDPQVVSCOAJ-JCMHNJIXSA-N	505.669	3.275	30	40	KGEB	
COc1ccc(CN2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318615	DCKSTXDLNDVNSS-IZZBOOBQSA-N	559.710	3.428	30	40	KGEB	
COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	263591647	JDECNKBYILMOLE-MHPLBWIYSA-N	769.841	3.105	30	40	KGEB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)CC1	9404820	HJFHYNCLDMYKRA-UHFFFAOYSA-N	502.618	3.214	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	20133431	NEEQKMBZNDHOEU-AREMUKBSSA-N	516.598	3.490	30	40	KGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102865242	VOWJNXUUVHCYJF-IUKMQXEJSA-N	510.587	3.247	30	40	KGEB	
C#CCOc1c(I)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408959371	ZKUSTHAPTAKJER-IFFKDRNLSA-N	774.350	3.428	30	40	KGEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC#N)c(I)c3)c2=O)=N1	409036062	RGTINBFHIAJIFX-PZHBDVNGSA-N	585.423	3.305	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1	70691927	UJWNAZGPJXVRCE-LBRUXDOYSA-N	601.737	3.120	30	40	KGEB	biogenic
CCC(CC)C(=O)O[C@@]12[C@@H]([C@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@]3(O)[C@@H](C)[C@H]1OC(=O)C(C)C)C2(C)C	252505332	LEXDMFDDGUTINX-DXYRVCLSSA-N	532.674	3.124	30	40	KGEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(C(=O)O)c2)c1C	408939206	BAOFWWCSEZDVFC-BKUHZTJKSA-N	605.648	3.313	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n32)cc1	2049331	LFTWADBSZHWBER-QKSFETHESA-N	518.591	3.288	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O	97967466	FZXFSDIFIVBHEO-WNSKOXEYSA-N	573.440	3.397	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC(C)C)c(OC)c1	408945575	HTZSPTBHEYRIEN-LYBDBYGXSA-N	570.643	3.251	30	40	KGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	9312908	IFABLQCFUDOIQD-IUKMQXEJSA-N	510.587	3.252	30	40	KGEB	
C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](C(=O)C[N+](C)(C)C)C[C@@]12O	118921670	URSFWTKYUPPADT-SQISHTOKSA-N	574.803	3.363	30	40	KGEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1	3369267	JEMBZPBVMMXTNG-AREMUKBSSA-N	572.688	3.241	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C	9271347	KLXVSZQGCBBFPV-QFIPXVFZSA-N	513.591	3.355	30	40	KGEB	
CCOc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCOC)cc(OCC)c1OCC	101245199	BQMMAUDDVFLJMI-HMZBKAONSA-N	545.596	3.413	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409082676	SHSFVSGKFYOGAO-RQLGBQGVSA-N	568.449	3.472	30	40	KGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(N)=O	409322406	WPWCTWZXFQQCCG-GFCCVEGCSA-N	502.325	3.327	30	40	KGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)n2CCOc1ccccc1	2276010	SXAWYGOUGRRKIR-HKAVIZEOSA-N	509.910	3.088	30	40	KGEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	20266840	QZOSCLWXGUROST-VWLOTQADSA-N	508.571	3.157	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409039239	WSEUFRDZWKQBGD-PBMMVTTKSA-N	502.592	3.209	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(OCC(=O)O)cc1)C2=O	524730432	IYKBIUYEKKFWJE-YDWCZGDXSA-N	541.940	3.301	30	40	KGEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2nc(N)n[nH]2)c2ccc3c(c2)OCO3)C(=O)C[C@@H]1C	1547208860	QQTICRJZDYBDOC-WPEOAAFOSA-N	626.022	3.011	30	40	KGEB	biogenic
N#Cc1ccc(N2Cc3ccccc3/C2=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)c(F)c2)cc1	16740335	KBNKPJCOWVQMEP-GNVQSUKOSA-N	504.543	3.325	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1	70692255	FMOXCQOMNBSXEL-HQBDNJADSA-N	550.652	3.032	30	40	KGEB	biogenic
N#Cc1cc(NC(=O)CSC2=NC(N)=N[C@@H](c3ccco3)N2)ccc1Cc1ccc(NC(=O)CSC2=NC(N)=N[C@@H](c3ccco3)N2)cc1C#N	150426964	UNRHPDAVPKOOCE-FQLXRVMXSA-N	720.801	3.496	30	40	KGEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1[C@H](CCCNC(=N)N)C(=O)O	253390515	PHSKBYXSIKEPBQ-MSGPMSCVSA-N	547.052	3.301	30	40	KGEB	biogenic,in-vitro
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC#N)c(OCC)c1	408941333	CURWJKJNUKRTFH-LDWMVPOBSA-N	602.044	3.162	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)c([N+](=O)[O-])c1	409312242	FAZWMKLBVRTIRQ-UHFFFAOYSA-N	533.335	3.462	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1	9436185	UEPWYTUWWIFRGX-DEOSSOPVSA-N	528.627	3.056	30	40	KGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cc(Cl)ccc1O	20309033	ZELNUDPAUNERGT-OAQYLSRUSA-N	501.923	3.254	30	40	KGEB	
C=C(C)CNC(=S)N/N=C/c1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C	97980894	IRRZBZPWLWHLNY-MTDXEUNCSA-N	544.747	3.089	30	40	KGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(I)c2)cc1	101317844	SHKJEBKAGLIOFA-SCQYRGFBSA-N	526.421	3.444	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1	118921255	ZQSOIGWGFCUGLS-VUCALMDTSA-N	581.706	3.177	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCC#N)c(OCC)c1	408946200	IFNQDXSSNOHFRW-PPJBBHGOSA-N	693.495	3.113	30	40	KGEB	
CCN1C(=O)/C(=C\c2cccc(OCC(=O)OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409158024	JUNAUUFJVQSAJN-NYWCVASISA-N	509.584	3.335	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409390235	UBJGYOPTWGMJDM-ULWNEYHBSA-N	543.645	3.488	30	40	KGEB	
C[C@@H](c1ccccc1)n1c(N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	8926112	XSKXXMKHVNCFOI-PXUCPWNLSA-N	519.565	3.396	30	40	KGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	9311958	VYKPPBYHJMJOMU-AFMDSPMNSA-N	505.615	3.377	30	40	KGEB	
CCCCCn1/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)cc2c(=O)n3ccccc3nc21	102920617	CIUIZHSGRZUDAX-KRUMMXJUSA-N	501.543	3.478	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c([N+](=O)[O-])c1	409317776	VPYDHDNFOWPHMG-UHFFFAOYSA-N	503.309	3.454	30	40	KGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	3631462	YBMWRHSFQAMSQZ-QOJFYFMMSA-N	508.365	3.339	30	40	KGEB	
C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	12567822	SWDRRNGRKXTKJA-MRXNPFEDSA-N	512.657	3.439	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(C)(C)[C@@H](O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	59478081	NBPJXQDAKDHJEV-QVMZRZKISA-N	514.663	3.274	30	40	KGEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@@H]1CCCO1	97982119	ZDETUPQXGBVAGN-VYYJWCJCSA-N	530.672	3.385	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	106321176	FJACPBABJQDOJZ-IBGZPJMESA-N	546.993	3.229	30	40	KGEB	
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O	253987407	UKNSBNVKSFTZOJ-XRUKWLHHSA-N	828.006	3.013	30	40	KGEB	investigational
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(I)c1OCC	409043616	SDSIZYVEBIDEKU-VMALRWJPSA-N	506.340	3.476	30	40	KGEB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	409354009	WJZWSDRCATWJGI-UHFFFAOYSA-N	510.645	3.225	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	9380517	ZTUMNFFIEHXCEJ-RUZDIDTESA-N	510.587	3.321	30	40	KGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)s1	101072381	DZDLBTJFJXNWMX-SELCWUDQSA-N	506.422	3.276	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)cc1OC	101307902	KZMWYGHNEGLNIK-FCKOFNPBSA-N	525.446	3.310	30	40	KGEB	
COC(=O)c1ccccc1-c1ccc(/C=c2/s/c(=C(/C#N)C(N)=O)n(-c3ccc(Cl)cc3Cl)c2=O)o1	102963486	GDSJRBSODXBQDB-RZZQPQBMSA-N	540.384	3.241	30	40	KGEB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(C#N)cc2)c1	409378902	SCTCRGYWAUHZIW-GOTSBHOMSA-N	518.478	3.050	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)c(O)c1	20309426	SXIBMBQAFBSUKR-VWLOTQADSA-N	510.587	3.489	30	40	KGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@]12C(=O)N(C)c1ccc(Br)cc12	20677039	DOTMCPSMFJLIDC-FNODVLLQSA-N	513.344	3.421	30	40	KGEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)N=c3s/c(=C/c4cc(OC)c(OC)c(OC)c4)c(=O)n32)cc1	28466304	DRCBURZLJRBAPU-MGSPXPDISA-N	506.580	3.003	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	105497588	WQZQMOSZMLTRRG-LMSRTUJASA-N	550.633	3.389	30	40	KGEB	
C[C@@H]1O[C@H](O[C@H]2CC[C@@H](O[C@@]3(C)CC(=O)[C@]4(O)C5=C(C=C[C@]4(O)C3)C(=O)c3c(ccc([C@H]4C[C@@H](O)[C@H](O[C@H]6CC[C@H](O[C@H]7C=CC(=O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O4)c3O)C5=O)O[C@H]2C)C=CC1=O	257808865	YHSTYYHRDFATAQ-HSKJVJQGSA-N	934.985	3.395	30	40	KGEB	in-vitro
CCCCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408941942	DEHIWDXYENXJSK-ZXLOOTFSSA-N	570.643	3.395	30	40	KGEB	
CCCCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1	408950849	MRBWJLCXOXPKGR-WWOWRYLLSA-N	540.617	3.386	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	97951744	FBBSZJVLCDXXTD-AREMUKBSSA-N	532.597	3.108	30	40	KGEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310582	MMAYYJCYSZCXMB-JVZWFSMOSA-N	511.666	3.382	30	40	KGEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223506467	GYXCTVLZRYJVLG-SSEXGKCCSA-N	593.702	3.167	30	40	KGEB	
C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)[C@@H](OC(=O)C[N+](C)(C)C)C[C@]12O	504213811	MBTJGMMOEIFQDX-ZDXZVMCESA-N	590.802	3.089	30	40	KGEB	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N/C=C1/C(=O)O[C@H](COC)[C@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@@]2(C)C(=O)CC[C@H]12)C(=O)O	1772591601	HQJZHFXXBXIRPD-APHCXJIHSA-N	706.789	3.277	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c1C	8827325	KWICKKWVUNXJER-XMMPIXPASA-N	509.603	3.417	30	40	KGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(=O)OC)cc1	9007806	FKKVBFUWELESJP-COUQNMRISA-N	525.602	3.358	30	40	KGEB	
CCCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21	9015076	SPSUTUQIKJSWMB-YCRBRLKKSA-N	519.598	3.132	30	40	KGEB	
CCOc1cc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	12533337	FBFJPJYADVULPF-XMMPIXPASA-N	522.554	3.456	30	40	KGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	32505922	YKLMINCRCLJXQZ-UICPANBMSA-N	511.021	3.210	30	40	KGEB	
N#C[C@H](C(=N\NC(N)=S)/C(=N/NC(N)=S)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	104286267	UXUWNIAETPUALY-FESPCWOBSA-N	503.444	3.286	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1	408942560	DUDGYLLMCDTPRY-OCXLSZSESA-N	618.643	3.484	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1	408956595	RNQKTPJDHSOLIH-PSTCCKRPSA-N	596.641	3.106	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cc(-c3ccccc3)c(C#N)c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5808648	HTWBZYRZYRIZQI-MCLUNMOSSA-N	602.596	3.310	30	40	KGEB	
C=CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nnc1-c1ccccc1OC	13145720	AIWAFIYXDHNQQY-UHFFFAOYSA-N	527.672	3.073	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	98045739	HQZOBGGEEOQUSX-RUZDIDTESA-N	541.670	3.400	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	102925445	JUOTUJZWLQRIBB-JBCNATCCSA-N	501.923	3.011	30	40	KGEB	
COC(=O)COc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408750786	RRRSXOKCLMDLBA-SWNXQHNESA-N	582.092	3.197	30	40	KGEB	
C#CCOc1c(I)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408955805	QVSICNGKMDMNLE-AZGBJLFWSA-N	692.507	3.222	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(I)c1	1531317351	DRWKGYFIBVNIMC-YSURURNPSA-N	569.197	3.462	30	40	KGEB	
O=C(/C=C/c1ccc2c(c1)OCCOCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCOCCO2	4277006	DWJIUBVDGSMUAZ-DAFODLJHSA-N	588.650	3.225	30	40	KGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1	97951788	FHUHROHOIANBRZ-SANMLTNESA-N	532.597	3.108	30	40	KGEB	
COc1cc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(=O)c1cccs1	97980887	BEULBXHRFIOKHB-PCLIKHOPSA-N	560.679	3.317	30	40	KGEB	
COCCOC(=O)/C(C#N)=N/Nc1ccc(OC)c(S(=O)(=O)Nc2cc(C)ccc2Br)c1	97982655	MGGPTZZOMZZPCA-JJIBRWJFSA-N	525.381	3.048	30	40	KGEB	
COc1ccc(CN2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318630	DCKSTXDLNDVNSS-SSBBOGBISA-N	559.710	3.428	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408958988	XTVPSRIWZMGTRU-AZGBJLFWSA-N	601.056	3.271	30	40	KGEB	
CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC	1085194913	JTSDBFGMPLKDCD-RDUAVNONSA-N	869.147	3.341	30	40	KGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1105746	RNBGPCUPYXXWHO-NFBKMPQASA-N	514.575	3.368	30	40	KGEB	
CCN1CCN(c2c(/C=C3\SC(=S)N(CCc4ccc(OC)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1	100912953	ZBHGLFQRXOWXJV-KQWNVCNZSA-N	537.711	3.160	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(I)c2)cc1	101317683	BRTFUIPGSCUBIY-QNWGQDPCSA-N	542.420	3.144	30	40	KGEB	
Cc1ccc(-n2c(=O)/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)c(C)c1	102963981	DZHMXFFXXNSDQP-KNSRRFPPSA-N	630.774	3.320	30	40	KGEB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(OC)c(OC)c5)C(=O)[C@@H]34)[C@@H]21	245253848	HMBPECWNNWUOKS-FRLSDOLNSA-N	513.641	3.497	30	40	KGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408900250	ULRCCYSLILKWJS-LPYMAVHISA-N	617.399	3.288	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC(=O)OC)c(Br)c1	408957396	SWMAVGQFZWQTHE-CJDZJEGHSA-N	669.913	3.175	30	40	KGEB	
CCOC(=O)[C@H](CCONC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	1772715111	CCFILWGVHLOSCQ-AWEZNQCLSA-N	504.581	3.170	30	40	KGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(CC(=O)Nc2ccc(F)cc2F)c1=O	9692731	BMECXMBTUUQKGV-UHFFFAOYSA-N	504.493	3.196	30	40	KGEB	
C=C1C(=O)[C@@]23[C@H](OC(C)=O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@]1(OC(C)=O)[C@@H]3OC(C)=O	68602261	YOYFIXDRWBRSOW-DNNIMCAESA-N	576.639	3.007	30	40	KGEB	
COc1ccccc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101307180	UZMKJTOCBFFISU-VGTVPCKGSA-N	545.683	3.433	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(OC)c1	102560636	CVJRPCKDSVMHOO-NXLSWJSLSA-N	528.627	3.328	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(OC)cc1	102561448	SCRQSAKAOZZBOV-NXLSWJSLSA-N	528.627	3.328	30	40	KGEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223009690	BXVZFBGSEVEUOO-MHZLTWQESA-N	519.667	3.391	30	40	KGEB	
CCCC[Sn]1(CCCC)O[C@@H]2[C@@H](n3c(Br)c(C#N)c4c(N)ncnc43)O[C@@H](CO)[C@H]2O1	263601755	LMAUJLSGHQLBDZ-ZJIMBLRGSA-N	601.090	3.364	30	40	KGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1	408724635	AOXXAFNCFJYTBV-XSZPGNIMSA-N	520.607	3.380	30	40	KGEB	
COc1cccc(OCCOc2ccccc2/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1	408969116	HNIBOBMTUWJTTQ-XHLNEMQHSA-N	534.617	3.062	30	40	KGEB	
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(I)c1OCC	409043617	SDSIZYVEBIDEKU-XGDXUXLSSA-N	506.340	3.476	30	40	KGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\C(Cl)=C\c1ccc([N+](=O)[O-])cc1)n2CCOc1ccccc1	38161247	SXAWYGOUGRRKIR-USMZPTPCSA-N	509.910	3.088	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC(=O)OC)c(Cl)c1	408957520	TXLIQXBUALWDRB-CJDZJEGHSA-N	625.462	3.066	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(O)c(I)c1	408959241	YWGMIKVLUYWXEE-HYZBOETOSA-N	736.301	3.122	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	8438609	YVTCKYHMCLKFCQ-AQIZGWBQSA-N	550.633	3.258	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1	70692094	ZDHJSPHOEHZOSU-UWDZHMKBSA-N	579.690	3.385	30	40	KGEB	biogenic
Cc1cccc(/C=N/N=C2\NC(=O)[C@@H](C)S2)c1OS(=O)(=O)c1ccc(I)cc1	97983708	XCAAKUQDUQALHO-HMASQMOLSA-N	529.381	3.309	30	40	KGEB	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC	521205772	JTSDBFGMPLKDCD-GDURPEINSA-N	869.147	3.341	30	40	KGEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c2ccccc21	9192764	CTNUXVPQIZMRPV-MUUNZHRXSA-N	506.555	3.374	30	40	KGEB	
Cn1c(=O)c2c(nc(N/N=C/c3cc(Br)ccc3O)n2Cc2ccccc2Cl)n(C)c1=O	96306384	SPWZIMLYVRWYHJ-YSURURNPSA-N	517.771	3.050	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(N5CCOCC5)o4)c(=O)n32)cc1OCC	101310691	VBYMZYJCSLNVDI-OLIAQGHGSA-N	579.675	3.191	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC	137500555	OJNYLYMPAVTUAN-PDGQHHTCSA-N	502.333	3.472	30	40	KGEB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=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	150402840	CVIXFRCVGLXZPR-MLBFGBCHSA-N	662.780	3.495	30	40	KGEB	
CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC	1085194911	JTSDBFGMPLKDCD-GBLQDUQJSA-N	869.147	3.341	30	40	KGEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2cc(Br)c(O)c(Br)c2)c2ccccc21	102055880	GZIYTCPZOCZBQY-LBPRGKRZSA-N	517.133	3.459	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1	408942558	DUDGYLLMCDTPRY-KJKYMQMDSA-N	618.643	3.484	30	40	KGEB	
N=C(N/N=C/c1cc(I)cc(I)c1OCc1ccccc1F)N[N+](=O)[O-]	408986242	OUCIWDYBFVNEAN-IFRROFPPSA-N	583.099	3.253	30	40	KGEB	
CO[C@H]1O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OS(C)(=O)=O	4769595	PDWWOWKJKIKWJV-JBBRWPJWSA-N	584.599	3.011	30	40	KGEB	
COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1c(F)cccc1Cl	8438486	VKTZQZZOIICBMB-MUFRIFMGSA-N	558.014	3.371	30	40	KGEB	
Oc1c(I)cc(I)cc1/C=N/n1c(S)nnc1-c1[nH]nc2c1CCC2	97969833	NPTJFBDTNPKUNG-NGYBGAFCSA-N	578.177	3.243	30	40	KGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102930572	WIZRQJZNJJPHPM-IUKMQXEJSA-N	510.587	3.165	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=c3\s/c(=C(\C#N)C(=O)C(C)(C)C)n(C[C@@H]4CCCO4)c3=O)o2)cc1	102963187	KSFHIWYFOKOBMW-PDRTWZJESA-N	597.759	3.498	30	40	KGEB	
CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)c2)S1	12630794	PZCOPODZFBODPL-FQEVSTJZSA-N	527.647	3.197	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1	100727476	KSRRSYPFLVJTSF-ULWNEYHBSA-N	543.645	3.490	30	40	KGEB	
CC[C@@H](C(=O)O)[C@@H](CC)C(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118927440	PUDQFKIKBYEBIB-CRKDMMSGSA-N	530.658	3.492	30	40	KGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(I)c(O)c(I)c1)[C@H]1C=C[C@H]2C12CC2	408725193	JWWYVTMWBURKCA-WBLQXAHLSA-N	560.129	3.133	30	40	KGEB	
CCCCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1	408950841	MRBWJLCXOXPKGR-HQVXRRDNSA-N	540.617	3.386	30	40	KGEB	
COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)cc1	70706869	CIMLWONNDDFZSY-WQRWOPQPSA-N	581.706	3.438	30	40	KGEB	biogenic
COc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	101162665	AFEDHYJOZHVSPA-QHCPKHFHSA-N	561.429	3.473	30	40	KGEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@@H]1CCCO1	102961238	ZDETUPQXGBVAGN-ZFDVFKFESA-N	530.672	3.385	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1	408956589	RNQKTPJDHSOLIH-AVMFPXLXSA-N	596.641	3.106	30	40	KGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OC)c1OCC(=O)O	409148430	YQGQLOKHEUGSDT-UDWIEESQSA-N	538.553	3.347	30	40	KGEB	
CCOC(=O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409403150	HAMZZGQEZARCCN-MWDDYTRKSA-N	526.181	3.295	30	40	KGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147341	RHRAEXBDTNFBEV-GDLZYMKVSA-N	519.573	3.122	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	408594832	CKPXGTXHGQZVLS-INIZCTEOSA-N	509.588	3.481	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)c([N+](=O)[O-])c1	409276430	RAPRXAIMZDVRDB-UHFFFAOYSA-N	519.308	3.072	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)c(OC)c1	1531333125	BHZRTCZTUAYWAF-RWPZCVJISA-N	573.444	3.249	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl	9065280	ZTSHVVJVVIJPCA-AYWGPLOBSA-N	516.978	3.120	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	26690410	SHERYDHOTYZNHC-OWUKPKELSA-N	541.689	3.028	30	40	KGEB	
O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1O	59417919	XDCWPCDLNGEYEU-OVVQPSECSA-N	518.578	3.349	30	40	KGEB	
CN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O	100077856	PTRCKDOGLIXWIH-INIZCTEOSA-N	509.325	3.292	30	40	KGEB	
O=C(C[C@H]1S/C(=N/c2ccccc2F)N(CCN2CCOCC2)C1=O)Nc1cccc([N+](=O)[O-])c1	102962592	GLVTVGSFLBWRKC-UAPGPWSHSA-N	501.540	3.026	30	40	KGEB	
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ncn2[C@H]1O[C@H](C=O)[C@H]2OC(C)(C)O[C@H]21	265540512	AJOKOQDNPGIYTL-DRRHNWJESA-N	505.528	3.119	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1Cl	408823990	GLEPATHTNKWTFM-FBHQFGEZSA-N	523.998	3.363	30	40	KGEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OC(C)C)=C(C)N=2	408924333	HRCLPLUPZLSZIG-ZDQFFALBSA-N	502.592	3.207	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409278218	DEUKHFRXBIVWGN-UHFFFAOYSA-N	609.231	3.258	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)N1CCOCC1	8788969	GVJYNXLQQZAUPX-XLICDHNASA-N	505.702	3.348	30	40	KGEB	biogenic
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1F	9308503	UFOADJMXGKDEKD-JOCHJYFZSA-N	502.564	3.225	30	40	KGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)c1	59418589	JOSGBUWMDKVYIY-MFUBYVTQSA-N	504.564	3.092	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c1C	97967030	MGEQCAAAQLXVKB-JOCHJYFZSA-N	560.445	3.481	30	40	KGEB	
CCC/C(NC[C@@H](C)N/C(CCC)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	100637528	ZEQTYYKGWIBESH-JZGHCMRQSA-N	574.715	3.377	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	102599988	OSKVYEJVPNDWCV-NPJIAGGLSA-N	558.603	3.393	30	40	KGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	102883156	KKPIVRAXGTVQFA-NPJIAGGLSA-N	510.587	3.165	30	40	KGEB	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	118921698	INXTZNZYPHZPHA-YOLQIIHASA-N	624.775	3.246	30	40	KGEB	
C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)C[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3OC(C)=O	253505605	YBAWMVOLVAQCKM-KAJYIEAMSA-N	518.603	3.322	30	40	KGEB	biogenic,in-vitro
COc1ccccc1[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCN1CCOCC1	20057925	HVJSCWMAYGYBJT-OAQYLSRUSA-N	501.377	3.368	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	97944333	QOVDNKQFMHKURJ-PIJNJCDPSA-N	571.655	3.407	30	40	KGEB	
C[C@]12C[C@@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)N1CCOCC1	253499409	GMQFYOHBEHRUEM-OHABUKSASA-N	507.718	3.140	30	40	KGEB	biogenic
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)Nc3ccccc3)cc2Br)C(=O)NC1=S	408903411	XIARYXWPCNUFEP-MHWRWJLKSA-N	530.400	3.288	30	40	KGEB	
CCOC(=O)Cn1c(C)c(/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408946307	INDNWCBEFRCLJF-NDWKWZCTSA-N	607.664	3.033	30	40	KGEB	
C=CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408959435	ZQRYCJJHZNEAAV-NUQBMMRGSA-N	589.045	3.434	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409033464	FGPMTXGIFKLDET-CWJUKMOQSA-N	622.696	3.322	30	40	KGEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O	409275919	MYMIEDKPKHNBSZ-UHFFFAOYSA-N	519.308	3.374	30	40	KGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCSC)C(=O)O)ccc3C2=O)c(OC)c1OC	8790523	QCGRWVGVWHWXGQ-BCUAHEQISA-N	517.556	3.030	30	40	KGEB	biogenic
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	20219311	YHVRHVMYSNGVFT-SANMLTNESA-N	520.582	3.323	30	40	KGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)c1	20219821	HJRPPAFLDMXHAG-DEOSSOPVSA-N	522.554	3.369	30	40	KGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24193176	JCOPRPRKZKRTKT-LDLUVENISA-N	501.583	3.227	30	40	KGEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1	97980989	OCRDGJXPLTZBOJ-IPLHWJFFSA-N	560.032	3.331	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/N[C@@H](Cc3ccccc3)c3nc[nH]n3)C(=O)C[C@H]1C)C2=O	1547139152	JLAPIZARGCKQCX-ADVXUYKPSA-N	536.972	3.425	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1OCC	2121271	YFYGHHDUMCXRFS-LMSRTUJASA-N	580.659	3.485	30	40	KGEB	
C[C@H](c1ccccc1)n1c(N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	8926293	XSKXXMKHVNCFOI-HRZRVPHDSA-N	519.565	3.396	30	40	KGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc([N+](=O)[O-])c4)n(CCCOC(C)C)c3nc12	9359442	FLHWRMBJWLFYTG-BYNJWEBRSA-N	500.515	3.294	30	40	KGEB	
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cl)c(/N=C4\N[C@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1	9529947	BWHVROAPNXFRRN-RBBKRZOGSA-N	519.092	3.409	30	40	KGEB	
COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	70698726	BULBTDPFRMAGQW-GYYKLRIYSA-N	524.662	3.472	30	40	KGEB	biogenic
CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	98046927	QTUMVERORAUJPW-HKBQPEDESA-N	594.734	3.302	30	40	KGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1	101062474	HHVBMGHIUFLRFO-NHFXJNLRSA-N	516.348	3.111	30	40	KGEB	
C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O	257552546	UFIFFDILGAASQL-FJCHORNESA-N	528.642	3.231	30	40	KGEB	endogenous,in-man
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409097809	OPMFRPPDKQQDNK-QPJBPQEWSA-N	576.675	3.032	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC	409104358	DINIMLLNZZEMOO-LBKCIFGTSA-N	516.623	3.015	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101311682	IDZKJWUGUXIZPV-YBZSAHNDSA-N	536.445	3.104	30	40	KGEB	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1	253500004	TWQWRHIQRAZHPR-WNZDHOMASA-N	576.639	3.007	30	40	KGEB	biogenic
O=C(Oc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1)c1ccc([N+](=O)[O-])cc1	408724289	JQSBIQVVVBZFFI-OVVQPSECSA-N	532.561	3.272	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408794730	BKISXTZGVOLDLX-DLBLZJNESA-N	521.570	3.238	30	40	KGEB	
CCOC(=O)[C@@H](C)Oc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409360988	PQVOAVLVIDDOMO-CYBMUJFWSA-N	504.337	3.476	30	40	KGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1	409406333	BTQRBNMOCFWHHE-PCNTZYQVSA-N	506.511	3.081	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531264960	PBIKUUOYWVFKKZ-VULFUBBASA-N	558.389	3.140	30	40	KGEB	
N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2	67870567	VJSOKWXVYQFTEK-XUZZJYLKSA-N	530.650	3.027	30	40	KGEB	biogenic,in-vitro
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=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	79216698	BXZQVTPQVZHJNP-WTAVPOAZSA-N	660.764	3.271	30	40	KGEB	biogenic
CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	98046801	VWJWRXBEHFNDGO-HKBQPEDESA-N	594.734	3.302	30	40	KGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102884911	AREWMDOODGRNJT-NHFXJNLRSA-N	550.545	3.422	30	40	KGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cc(Br)cc(Br)c1O	102983810	NVZFXLDYLKGDOQ-KEBDBYFISA-N	564.212	3.292	30	40	KGEB	
C/C=C(\C)C(=O)O[C@H]1[C@H](C)[C@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@H]32)[C@@H](C)[C@@]1(OC(=O)C(C)C)C(C)C	2061000773	VILUKIURRNXUAO-AEODDQDTSA-N	532.674	3.290	30	40	KGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OCC(=O)O)cc2)cc(OC)c1OC	18198097	HKDHSABXHHEMBH-OYLFLEFRSA-N	506.515	3.183	30	40	KGEB	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@@H]12	100062384	GBKBPIXSSQJOPJ-XEMLLQTBSA-N	502.560	3.042	30	40	KGEB	biogenic,in-vitro
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc([N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	1531138537	GOINUVJIGHMCDE-VYYCAZPPSA-N	572.416	3.485	30	40	KGEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1	102885079	BQQNJTZYZRPEDB-IUKMQXEJSA-N	508.571	3.001	30	40	KGEB	
CCc1cc(-c2ccco2)c(C#N)c(=S)n1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5955336	PBZNXGBNYLNFSO-VCDBXAJLSA-N	560.581	3.167	30	40	KGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9354195	JVTKDUMDWUJELT-CZNAVJSXSA-N	522.598	3.391	30	40	KGEB	
CCOc1ccc(-n2c(=O)/c(=C/c3ccc(OC(F)F)cc3)s/c2=C(\C#N)C(=O)N2CCCC2)cc1	33410089	KRBVKOOTWNQYCA-YCYAQFAISA-N	511.550	3.025	30	40	KGEB	
CC1(C)O[C@H]2C[C@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)OC[C@H]2O1	70665212	OKZZRPQCLDFIMW-PNPLWLOXSA-N	560.684	3.189	30	40	KGEB	biogenic
CCOC(=O)COc1c(I)cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1OC	100318183	JDUNGBUGZVHTGG-VROXFSQNSA-N	538.342	3.409	30	40	KGEB	
CCOC(=O)c1ccc(NC(=S)N2CCN(CCNC=C3C(=O)CC(c4ccccc4)CC3=O)CC2)cc1	100425534	OCXIGRMXTNYAHS-UHFFFAOYSA-N	534.682	3.367	30	40	KGEB	
N#Cc1cc(NC(=O)CSC2=NC(N)=N[C@H](c3ccco3)N2)ccc1Cc1ccc(NC(=O)CSC2=NC(N)=N[C@H](c3ccco3)N2)cc1C#N	150426950	UNRHPDAVPKOOCE-VMPREFPWSA-N	720.801	3.496	30	40	KGEB	
CN(c1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N/Nc1ccccc1S(=O)(=O)O)C2=O)c1nc(Cl)nc(Nc2cccc(S(=O)(=O)O)c2)n1	162363813	PEXDZUORKVDRIZ-NVMPUMLXSA-N	722.139	3.423	30	40	KGEB	
O=C(O)COc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408751230	XYPAEQFJHYKXDL-DVZOWYKESA-N	568.065	3.108	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OCC	408938760	RLOWKZILCAFCJV-MHWRWJLKSA-N	560.300	3.067	30	40	KGEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccc(Br)cc23)C1=O	409122941	COLVCRCAAUZLIL-OSSOMXAKSA-N	502.390	3.369	30	40	KGEB	
CCOC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409360992	PQVOAVLVIDDOMO-ZDUSSCGKSA-N	504.337	3.476	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)OC	1531292318	LSNWWELVOBCZBT-FOKLQQMPSA-N	503.309	3.454	30	40	KGEB	
N#C/C(c1nnc(N2CCOCC2)n1-c1ccccc1)=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1	6191056	ONUDJFMOFYIJGD-SMQPEVAVSA-N	550.619	3.007	30	40	KGEB	
C=CCOc1c(I)cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1OC	32170400	KBSYULNOGZDYPQ-KSEXSDGBSA-N	513.311	3.076	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc(Br)c1O	102866462	QJLQYXRWMKLTHY-MRJHHRETSA-N	547.402	3.308	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408835041	WRICDRWDBWNZGK-OWXSRONMSA-N	517.607	3.408	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(O)c(Br)c1Br	408952859	OCZZAZHFPRZITC-AFBADRKMSA-N	672.327	3.446	30	40	KGEB	
CCOC(=O)[C@@H](C)Oc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409408876	ZRMVGPMPUYACLU-ZBERQUOHSA-N	552.365	3.161	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1	409409256	UUVIBAHBIFANIC-BYIOMEFUSA-N	518.526	3.460	30	40	KGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1OC	20219727	BQSHHSYZUYIVHW-QFIPXVFZSA-N	513.591	3.355	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc3c(c1)OCO3)C(C(=O)OCC)=C(C)N=2	59418591	QJSZYLBSVSPIRC-IGSWSUAKSA-N	504.564	3.092	30	40	KGEB	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2	253503992	BUVRFGBECZFCRL-HJZOMUATSA-N	844.904	3.345	30	40	KGEB	biogenic,in-vitro
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(OCC(=O)O)c(OC)c4)c(=O)n32)cc1	408851930	BSYYKEYBOADFEB-GLSAMTQTSA-N	690.512	3.440	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OC(C)C)c(OCC)c1	408953596	OTFAWESVGRAJNK-JQDFJLOASA-N	570.643	3.393	30	40	KGEB	
CN(C)[S@](=O)(O)=C1C=CC(=NC(=O)CSc2nnc3n(Cc4ccccc4)c4ccccc4n23)C=C1	409416095	VJSBLVPSWMBGCE-UHFFFAOYSA-N	520.640	3.324	30	40	KGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2Cc1ccccc1Br	6444788	ZDAVDFQFQXRZQJ-AUEPDCJTSA-N	532.196	3.443	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	408596116	OPFOXQFXMBMDQK-KRWDZBQOSA-N	523.615	3.410	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409049463	QZRLXWPFGYLJTP-CJIXEESDSA-N	656.113	3.313	30	40	KGEB	
Cc1ccc(S(=O)(=O)/N=C2\CCN(S(=O)(=O)c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1	1581953	OGOTYOQSYPDSKB-OCOZRVBESA-N	547.680	3.400	30	40	KGEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1C[C@@H]1CCCO1	3260737	KMASBDKFPLCIFP-QOJYFNHSSA-N	551.650	3.056	30	40	KGEB	
CCOC(=O)[C@@](NC(=O)Nc1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1C)(OCC(F)(F)F)C(F)(F)F	103127111	VBMYYRULVHZACM-IAGOWNOFSA-N	558.350	3.440	30	40	KGEB	
C/N=C1/S/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1C	408930431	WZCZBOPTUIQTRB-KJCDSFJNSA-N	500.099	3.133	30	40	KGEB	
COc1ccc2cc([C@H]3C4=C(C[C@@H](C)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)Nc4c3c(=O)n(C)c(=O)n4C)c(=O)n(C)c2c1	604404546	PGDNELYMFCEVCL-WZFYOKNESA-N	675.094	3.050	30	40	KGEB	biogenic
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)cc1	22827340	JEXLIKRPQFAOFB-IVNHJSRESA-N	503.624	3.429	30	40	KGEB	
COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCC#N)c(OC)c3)C(=O)NC2=S)cc1	408985061	LDKSRNAAAHNCHM-OQLLNIDSSA-N	502.346	3.200	30	40	KGEB	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N/C=C1/C(=O)O[C@H](COC)[C@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@H]12)C(=O)O	1772591603	HQJZHFXXBXIRPD-KVDLLEDJSA-N	706.789	3.277	30	40	KGEB	
COC(=O)c1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3Cl)n(-c3ccccc3)c2=O)cc1	8951687	VAQZAAYKRGEGNS-MPFILJMLSA-N	515.978	3.481	30	40	KGEB	
O=S(=O)(CC[C@H]1[C@@H]2C3C4[C@@H]1[C@H]1O[C@@H]1[C@@H]4[C@H](CCS(=O)(=O)c1ccccc1)[C@@H]3[C@H]1O[C@H]12)c1ccccc1	104290882	RDAHWXUZEXQKRR-FWLWORCWSA-N	526.676	3.233	30	40	KGEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223293092	HHAUXRRRHNEDNP-LJAQVGFWSA-N	563.676	3.159	30	40	KGEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(I)cc(I)c1O	408724657	GPKVFLXAIMBILW-TVBJYKJHSA-N	548.118	3.133	30	40	KGEB	
C#CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(I)cc1	408810812	LGCRYWKYNRRZSJ-YBFXNURJSA-N	519.158	3.378	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1	408939700	BNFLXKPVPXMNCD-SWRZSAMHSA-N	609.592	3.384	30	40	KGEB	
COc1cc(-c2nnn(C)n2)cc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c1O	604404322	FCRPRLOKZVGROM-NDHGSNPTSA-N	541.948	3.181	30	40	KGEB	biogenic
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	8826829	ZDRKUMZIVVSJQA-VWLOTQADSA-N	510.587	3.402	30	40	KGEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1OC	96193396	ZWZCQNCWGDNVOG-YVLHZVERSA-N	506.378	3.476	30	40	KGEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2ccc(Cl)c(Cl)c21	100909980	UMZGZKWOWGUTRM-FLFQWRMESA-N	510.424	3.405	30	40	KGEB	
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)N1CCOCC1	253499410	GMQFYOHBEHRUEM-PEMMNZGQSA-N	507.718	3.140	30	40	KGEB	biogenic
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](OC[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	575417203	WEDQXMFONKFJMH-JNFZAESUSA-N	977.966	3.272	30	40	KGEB	in-vitro
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2ccc(Br)cc2)c1=O	2688398	RVYUKTOKCIACIG-UHFFFAOYSA-N	591.418	3.409	30	40	KGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408948581	KSSCGQJFOYINRO-OBRWVAIBSA-N	649.097	3.201	30	40	KGEB	
C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1O	408959106	YHSTXHBKIFCPCA-PHGNHSODSA-N	568.627	3.040	30	40	KGEB	
CO[C@H]1OC[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4933715	WQNROMUETAWROW-MZLPPYGWSA-N	616.557	3.339	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	408919699	BNYJFPFUZBSWDK-DLBLZJNESA-N	535.647	3.431	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1	408939692	BNFLXKPVPXMNCD-KDPKLCKZSA-N	609.592	3.384	30	40	KGEB	
CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409406021	PQYKZXVSLLERJM-ZBERQUOHSA-N	505.365	3.319	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	20170987	HBXLFKUBEZJSMV-QHCPKHFHSA-N	514.575	3.260	30	40	KGEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1	38141708	TWQWRHIQRAZHPR-GEXZUPFJSA-N	576.639	3.007	30	40	KGEB	
C#CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(C(=O)OC)ccc21	101094582	PDYZUGSCCZHCAI-SPWUXBQFSA-N	524.045	3.118	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1	408855655	FTHZZZTYLJAZSI-FCKOQQNDSA-N	506.580	3.077	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc3c(c2)OCO3)c1C	408947858	JWSMIFTVOVUOEA-RBROWCAMSA-N	605.648	3.343	30	40	KGEB	
COc1ccc(OC)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304727	PBRXBVSKSMRQSO-GWOLBTMJSA-N	575.709	3.441	30	40	KGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)cc1	102895412	VZXNASMACCNPDX-NPJIAGGLSA-N	540.638	3.494	30	40	KGEB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C\c3cccc(OCC#N)c3)c2=O)=N1	408927650	RCZRVZIJNRJDMM-QKSFETHESA-N	517.607	3.489	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4OC(C)=O)c(=O)n32)cc1	2049339	IRLKBRVDHSKKRL-QKSFETHESA-N	518.591	3.288	30	40	KGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	9425184	SRTQXXAWXKMJKQ-XMMPIXPASA-N	505.527	3.427	30	40	KGEB	
CN/C(=N\c1ccc(I)cc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	19827537	QIQDVPGYTYFSJR-OAHLLOKOSA-N	509.325	3.262	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	105669334	LAIRSWLMVOIDFS-MTDXEUNCSA-N	562.587	3.281	30	40	KGEB	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	98047197	BAQJXLJESPYHSM-MHZLTWQESA-N	585.723	3.416	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	102889493	SXNYTZALQSGBIO-MRJHHRETSA-N	559.394	3.437	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I	409030052	BYAFICWWFBCZGZ-RNHBDSLOSA-N	584.435	3.415	30	40	KGEB	
N#Cc1ccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccccc5)ccc4C(=O)N3)CC[C@@H]2O)cc1	514287706	ZYUJNIYIKVUARD-QTMQOBRPSA-N	580.685	3.405	30	40	KGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(=O)OC)cc1	9007807	FKKVBFUWELESJP-BUANBSPESA-N	525.602	3.358	30	40	KGEB	
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2OCC(=O)O)cc1	12581876	PCSHDEJXEHLSFX-YDZHTSKRSA-N	500.489	3.314	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc2c1OCO2	96335833	XVYVMNAIGHYWFT-HSZRJFAPSA-N	519.510	3.060	30	40	KGEB	
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101308040	VUXGZNZAIOVORU-QVTOUVPASA-N	525.004	3.143	30	40	KGEB	
CCc1cc(-c2ccco2)c(C#N)c(=S)n1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5955333	PBZNXGBNYLNFSO-XTAUHMBVSA-N	560.581	3.167	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1	9349742	CZZRGUNEEMWUCI-QFIPXVFZSA-N	502.589	3.038	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(CC)c2ccccc23)cc1	24147873	RICSEQDAVQBVEB-SSEXGKCCSA-N	531.609	3.073	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1	102543818	OWQYQPLJLMBUHM-IUKMQXEJSA-N	540.613	3.173	30	40	KGEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)o1	105965130	YFENHDNFHWFQDC-LICLKQGHSA-N	527.411	3.093	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408942813	LIQYEGNNJITCQF-HNVNJYSWSA-N	562.644	3.226	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)o4)c(=O)n32)cc1OCC	100305823	VBYMZYJCSLNVDI-HCWVEKLQSA-N	579.675	3.191	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c1C	102931806	OTJKXSNUPJZOJG-WENBPLFZSA-N	504.381	3.164	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	205785303	DFHQIDWSSCKIFD-OQLLNIDSSA-N	515.325	3.300	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409300966	ZBLDUOHSDFVCLG-UHFFFAOYSA-N	564.780	3.149	30	40	KGEB	
COCc1c(Br)c(C)n(CC(=O)Nc2ccc(I)cc2)c(=O)c1C#N	409367982	KYZPKTAVECRLJK-UHFFFAOYSA-N	516.133	3.181	30	40	KGEB	
O=C1CSC(N/N=C2\S[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)N2Cc2ccco2)=N1	12580186	VVUNXDUMBCGGSY-DQISHPHMSA-N	511.507	3.261	30	40	KGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	35877259	YBMWRHSFQAMSQZ-KAWXRDEMSA-N	508.365	3.339	30	40	KGEB	
CC1(C)C[C@H]([C@@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)CCO1	118919063	ZXPONUVYXCVYFQ-ZLMGNXJCSA-N	643.774	3.486	30	40	KGEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222874068	WFQPDHABKRFHCC-HXUWFJFHSA-N	501.624	3.262	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408946507	YQGFUTSEHMZCMB-ZDQFFALBSA-N	517.607	3.488	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409038909	PVBMJACERNLBRG-FBRKSOCZSA-N	592.670	3.314	30	40	KGEB	
O=[N+]([O-])c1ccc(S(=O)(=O)OCc2ccccc2COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	1716368	JRYPMXWWZLZQQA-UHFFFAOYSA-N	508.486	3.314	30	40	KGEB	
COc1ccc(/C=C/C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1S(=O)(=O)N1CCOCC1	3277209	DHSZWURKEFIVIE-DPUOITHGSA-N	540.638	3.153	30	40	KGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)c1	9041776	SAYHCMSPMVOTMC-AYWGPLOBSA-N	516.978	3.120	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	85413572	GZYHZABXBSUHBW-GAJHUEQPSA-N	513.543	3.487	30	40	KGEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nonc1/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	100494634	IPXNIVKNWJLNRC-LQGKIZFRSA-N	514.371	3.375	30	40	KGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102880545	SGPLSJWKAHCZNQ-NPJIAGGLSA-N	510.587	3.247	30	40	KGEB	
C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1O	408959104	YHSTXHBKIFCPCA-JDHIBWLUSA-N	568.627	3.040	30	40	KGEB	
C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-]	409038259	OXQPKUKEMNVBNY-RNECYNAXSA-N	714.547	3.432	30	40	KGEB	
COc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409354063	XMRGDWWYNJMHDA-UHFFFAOYSA-N	547.090	3.202	30	40	KGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	1261538	JNJRGJYENKYROK-QFIPXVFZSA-N	531.403	3.464	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	67283934	QDMRNONJSCYPEJ-SIJSFFJVSA-N	532.571	3.233	30	40	KGEB	
COc1ccccc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	250598275	UZMKJTOCBFFISU-YMGIUMCWSA-N	545.683	3.433	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1	408939697	BNFLXKPVPXMNCD-OQBWMJACSA-N	609.592	3.384	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1	20391259	FMBPLPOIEQWPEC-RUZDIDTESA-N	508.571	3.266	30	40	KGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	102930680	GCAZSJCPASKXQO-NPJIAGGLSA-N	510.587	3.252	30	40	KGEB	
CC1(C)C[C@@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1	118919089	MEUGPRHUNMHHIM-KWWLRFAYSA-N	643.774	3.053	30	40	KGEB	
O=C(Oc1cccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c1)c1ccc([N+](=O)[O-])cc1	408725029	NPJACVXUXANPRM-MTDXEUNCSA-N	540.540	3.447	30	40	KGEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	409034706	QTQBGIZQSDWHQY-GWXSLXSZSA-N	746.576	3.374	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1	409301418	FLAMBOAVVBCMFC-UHFFFAOYSA-N	513.392	3.231	30	40	KGEB	
CN(C)/C=C/C(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)n(Cc2ccc(F)cc2)c1=O	3116909	YPKCYSKDSIABBN-CMDGGOBGSA-N	525.890	3.422	30	40	KGEB	
COC(=O)[C@H](NC(=O)CCC(=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)c1ccccc1	70697522	DISFQMPWWPLXIG-ILQZQSHBSA-N	609.716	3.143	30	40	KGEB	biogenic
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	2332242388	LWPDEEMGZATEMB-UDZNPLTNSA-N	734.924	3.051	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(N(C)C)cc1)C(C(=O)OCC)=C(C)N=2	59418529	QEBGQGRKYHBENP-PBMMVTTKSA-N	503.624	3.429	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)c(C)c1	102525727	JMOQDSGFASROCI-NPJIAGGLSA-N	510.587	3.165	30	40	KGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	102886000	IPZNCHOSDSDTNJ-UUALVTFQSA-N	552.624	3.399	30	40	KGEB	
COc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1Cl	103429499	XVSGTYNFPFQKIB-QRQIAZFYSA-N	540.024	3.232	30	40	KGEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC#N	103850459	YJXJTFWYAGTOGD-OQLLNIDSSA-N	535.269	3.398	30	40	KGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O	118918557	PPECFUNMFLWSTN-TZWPAIAXSA-N	501.620	3.257	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408837030	YARRQEWSDGAFFE-FVIVVMBBSA-N	533.606	3.108	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)cc1OC	408920565	KCFRTOAUKPNDOW-SUAMDDGLSA-N	560.628	3.328	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409387266	ICFZMBFVFCLCRS-SBXHHDGASA-N	624.513	3.481	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c1C	1451589	WVAOMKMXTFLHHB-JOCHJYFZSA-N	560.445	3.481	30	40	KGEB	
Cc1ccc(S(=O)(=O)/N=C2\CCN(S(=O)(=O)c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1	1581955	KQSAPANFQDYBEJ-WCWDXBQESA-N	533.653	3.091	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl	9065277	ZTSHVVJVVIJPCA-ZHHPLPSFSA-N	516.978	3.120	30	40	KGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2OCC(=O)O)cc(OC)c1OC	18198104	PLDXWSURYCYFNE-JBEBIEQOSA-N	506.515	3.183	30	40	KGEB	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	253499451	HGJKGQUGPACAGO-XQPDJWPPSA-N	624.775	3.246	30	40	KGEB	biogenic
C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCC	408946350	IORBBVOSDRUOCT-ZXLOOTFSSA-N	552.628	3.334	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC#N)cc4)c(=O)n32)cc1	409029905	CXFARJUISZQUGR-OWXSRONMSA-N	517.607	3.488	30	40	KGEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409288219	DWSCIRHAUBTVJI-UHFFFAOYSA-N	549.584	3.481	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccsc1)C2=O	524731907	OTRWABNBZODARG-NQWLWARPSA-N	570.023	3.251	30	40	KGEB	biogenic
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	35085748	ZJMKMGCAROCVDI-UHFFFAOYSA-N	510.576	3.393	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H](C(=O)O)c1ccccc1	70697149	UNKQTCGROGGGGV-DFRCASEZSA-N	607.700	3.306	30	40	KGEB	biogenic
C=CCNC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	96222924	MXESBDBYIGRZQL-NRFANRHFSA-N	509.603	3.357	30	40	KGEB	biogenic
CCOC(=O)COc1c(I)cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1OC	101346940	JDUNGBUGZVHTGG-YSURURNPSA-N	538.342	3.409	30	40	KGEB	
O=C1/C(=N/Nc2ccccc2S(=O)(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Nc4ccccc4)n3)c21	161175389	CEHCXHHVHWNGNU-QNKGDIEWSA-N	708.112	3.399	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)NC1=S	408902216	MBBGQXLMNQUGHU-MHWRWJLKSA-N	530.400	3.288	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	408943601	FWTSWZBYXHUNKU-JFCQRZRWSA-N	579.566	3.375	30	40	KGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCC(=O)OCC	409021786	YEHTWJJZCHZUNI-FYJGNVAPSA-N	507.543	3.205	30	40	KGEB	
Cc1c(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)c(=O)n(-c2ccccc2)n1C	13660763	PYEVHISQASZXSS-KRWDZBQOSA-N	514.405	3.495	30	40	KGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	20064408	XXDIFBLDMPLOIB-NRFANRHFSA-N	501.377	3.368	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20219305	BWKYEVVKWGYISP-SANMLTNESA-N	520.582	3.323	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20310433	SKNAOZVNPQPHQG-RUZDIDTESA-N	510.587	3.409	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(CCC)c2ccccc23)cc1	100899450	WAWLXDMTNFYVEY-HKBQPEDESA-N	545.636	3.463	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OC)c(OCC)c1	408957117	SGEVTRLICXYLGI-JPWUEOFHSA-N	577.034	3.268	30	40	KGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C	409410135	ZGHLVJORGKEDSK-BSWISCRUSA-N	504.499	3.070	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(-n3cccn3)cc1)C2=O	604405416	SGSXZRLYTOGSQA-QUOLKZGZSA-N	630.057	3.375	30	40	KGEB	biogenic
CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC	1529018665	JTSDBFGMPLKDCD-OLVVRTFASA-N	869.147	3.341	30	40	KGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102883729	JTVDHQGSKGLIQJ-IUKMQXEJSA-N	510.587	3.247	30	40	KGEB	
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1	102982443	WAKBSQZXJFXUOF-ULJHMMPZSA-N	548.530	3.227	30	40	KGEB	
COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)cc1	118918991	LZQISVKCRPWKKW-VUCALMDTSA-N	579.690	3.214	30	40	KGEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1	408595596	KFVPPBSZFYCVFI-UHFFFAOYSA-N	523.615	3.353	30	40	KGEB	
COc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	245228686	CILOJGNIQSNGOS-VSCFODCLSA-N	545.683	3.433	30	40	KGEB	
CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC	252678928	HSZLKTCKAYXVBX-LYIMTGTFSA-N	899.129	3.286	30	40	KGEB	in-vitro
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCC#N	408771701	BFBFMOIRNOGCPM-OQLLNIDSSA-N	517.279	3.177	30	40	KGEB	
CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c(OCC)c1	408957340	SSQLSJVQQXXXNK-SVRGBRSRSA-N	556.616	3.005	30	40	KGEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409236271	FZHSMXQRWPRQMZ-WOJGMQOQSA-N	528.359	3.400	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21	409386954	IBCVLWODSPNUDA-KQAPWQHSSA-N	557.628	3.210	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2593317	YXPJXLRKPHAGHN-PIJNJCDPSA-N	587.654	3.025	30	40	KGEB	
COc1ccc2c(CCN/C(=N\C(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758526	JGSKIQDGPYWJDO-GOSISDBHSA-N	539.596	3.395	30	40	KGEB	
CC(C)(CNC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)[C@H](O)C(=O)O	35363849	XZFSKAUTOQNPFT-UYKDAJKOSA-N	502.652	3.437	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918792	UBTSXEPZDNSQIV-LVWSVFCBSA-N	613.752	3.261	30	40	KGEB	
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c1	408938180	HHOSOSJCGSLOON-VVIXHQMUSA-N	520.607	3.380	30	40	KGEB	
C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@H](C(C)(C)O)C[C@H](OC(C)=O)[C@]4(C)[C@@H]3[C@@H]2O)C1=O	1772591213	LWGWBHJSZDTKRS-BIVIQLKRSA-N	588.694	3.279	30	40	KGEB	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70698671	HXHXMVZFFWPRSC-MHOVQIDUSA-N	617.692	3.147	30	40	KGEB	biogenic
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1C	97969434	FXXDYHVJVUFYIQ-DEOSSOPVSA-N	555.628	3.126	30	40	KGEB	
Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1S(=O)(=O)N1CCCCC1	97979368	OESGJSBTZHGYGJ-UHFFFAOYSA-N	590.724	3.216	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccsc1	118920348	VKBOHJHIWYNRGG-UMRKIHEESA-N	555.693	3.267	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2C)o1	408942980	DYKXGEPXDRVVPH-ICUWDOODSA-N	592.605	3.474	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OC)c(OCC)c1	408957137	SHRIENXPITUYJB-RLWAIIQZSA-N	668.485	3.219	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OC(C)=O	408957342	SSSJGOLATBQOIM-DEIHLEBESA-N	778.338	3.342	30	40	KGEB	
C#CCSc1nc2cc(Br)ccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	1889252070	VBSLPVSSUXRXNM-INIZCTEOSA-N	511.401	3.003	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1Cl	8901386	ULPVSCYBQKRBIH-HOGKFDNTSA-N	516.978	3.120	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	9380518	ZTUMNFFIEHXCEJ-VWLOTQADSA-N	510.587	3.321	30	40	KGEB	
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)NC[C@@H]1CCCO1	70697455	KLZUNQZIEUPICU-IPJRTWPGSA-N	529.674	3.437	30	40	KGEB	biogenic
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1I	408902038	DWKCFDASQIXCCK-YRNVUSSQSA-N	580.185	3.273	30	40	KGEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Br)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O	9459718	ICJFUBUXMRJXQX-BHGWPJFGSA-N	501.772	3.344	30	40	KGEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cc(Br)c(O)c(Br)c1	102983791	ACVIWTMUASCNMT-KEBDBYFISA-N	564.212	3.292	30	40	KGEB	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccccn4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	118918176	RRWSEHJDPHFVMP-NVYUGMNASA-N	624.775	3.246	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OCC#N)ccc2ccccc12	408956299	RDHWYYGNNMIBKD-FDGRNCMWSA-N	573.606	3.263	30	40	KGEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](OC(C)=O)[C@H]21	85828990	SZQWAXGDCUONOB-QOVPDDMYSA-N	552.664	3.408	30	40	KGEB	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(I)c(O)c(I)c1)[C@H]1C=C[C@H]2C12CC2	408725189	JWWYVTMWBURKCA-QXQMBIOBSA-N	560.129	3.133	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OC	408958880	XGDKZZXPACPGGK-NYHZCKRISA-N	750.328	3.425	30	40	KGEB	
CCNC(=S)N/N=C/c1cc(I)c(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1	408972748	WHGCFZCBGAXBDJ-SRZZPIQSSA-N	533.413	3.194	30	40	KGEB	
COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S2)cc1Br	97958756	GPERGNSLEJIMQO-XMQIJXBMSA-N	519.377	3.496	30	40	KGEB	
O=S(=O)(c1ccc(NC(=S)N/N=C/c2cc(Br)cc(Br)c2O)cc1)N1CCOCC1	97980882	OGRFAJYIVRCVLF-SRZZPIQSSA-N	578.308	3.259	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc3ccccc3n(C)c1=O)C2=O	604406022	YLZKKDIREBJTAO-WJPCFRKJSA-N	645.068	3.041	30	40	KGEB	biogenic
Cc1noc(C)c1S(=O)(=O)N1CCCN([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)CC1	12700436	BAOKMCZEUSOERW-INIZCTEOSA-N	505.666	3.217	30	40	KGEB	
COc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313753	CILOJGNIQSNGOS-QKGRYLSMSA-N	545.683	3.433	30	40	KGEB	
CCOC(=O)COc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409308367	YCAKDIBECKMDNX-UHFFFAOYSA-N	519.308	3.208	30	40	KGEB	
CCOC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409366046	ZCOSGOAYJWKYLX-ZDUSSCGKSA-N	551.337	3.318	30	40	KGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)cnn1-c1ccccc1	102493763	NWZODDVOJWOTFS-IUKMQXEJSA-N	504.562	3.464	30	40	KGEB	
C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C1=O	409043062	PMJPPWQXIFZQMO-IZZDOVSWSA-N	569.114	3.029	30	40	KGEB	
O=C(O)c1cccc(S(=O)(=O)/N=C2\C=C/C(=N\S(=O)(=O)c3cccc(C(=O)O)c3)c3ccccc32)c1	104954628	LAQORYICMFYAEN-CDTUYSNOSA-N	524.532	3.009	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Cl)ccc4OCC#N)c(=O)n32)cc1OCC	408935387	DRTIEBWTLXKKTJ-PQBKBUHISA-N	554.024	3.371	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	408983279	AGIANKVZXJLIPM-FVIVVMBBSA-N	503.580	3.099	30	40	KGEB	
COc1cc(/C=N/NC(=N)S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O	4180963	IIQRDQCYKSOWLZ-VYPBGABDSA-N	507.366	3.095	30	40	KGEB	
Cc1ccc(OS(=O)(=O)c2ccc(I)cc2)c(/C=N/N=C2\NC(=O)[C@@H](C)S2)c1	8387243	AYZQBMKWVVUACR-HMASQMOLSA-N	529.381	3.309	30	40	KGEB	
Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1	97961128	URVZHCYFLMEAEB-XBVONDGYSA-N	625.817	3.494	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1F	102886566	XFULMVFRWUQFGM-ZHHPLPSFSA-N	516.591	3.459	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	109032774	LEUAOBZSSZVZGI-OAQYLSRUSA-N	511.604	3.066	30	40	KGEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222810766	YRBQXGXHUCVUMH-GOSISDBHSA-N	504.052	3.433	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)NC1=S	408902288	MTLIBVTUCRTGTL-LICLKQGHSA-N	591.427	3.438	30	40	KGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C1=O	409055132	WJPDLDZKTJBROJ-MOSHPQCFSA-N	511.552	3.417	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	8438570	VOVXILJMVFYNBK-ZDGAQAAHSA-N	550.633	3.258	30	40	KGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12619615	UBOVTKZTNGRLJB-UHFFFAOYSA-N	506.924	3.090	30	40	KGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)c(OC)c2)cc1	102925236	SFQBNGIKVRHNMZ-IUKMQXEJSA-N	510.587	3.247	30	40	KGEB	
CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	6878298	OOSFAOJMUOPVSK-UHFFFAOYSA-N	546.700	3.267	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	67283926	QDMRNONJSCYPEJ-PCFDJQJPSA-N	532.571	3.233	30	40	KGEB	
CCOCCCn1/c(=N\C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102452212	UPZYMVLOSCMILW-KRUMMXJUSA-N	501.543	3.014	30	40	KGEB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	118921694	INXTZNZYPHZPHA-OJXSKHEWSA-N	624.775	3.246	30	40	KGEB	
CCCC[Sn]1(CCCC)O[C@@H]2[C@H](CO)O[C@H](n3c(Br)c(C#N)c4c(N)ncnc43)[C@@H]2O1	195997356	LMAUJLSGHQLBDZ-HFXLKNIKSA-N	601.090	3.364	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C[C@H]1C)C2=O	524729080	BVLNVKSGADYDEV-SRGMZFCMSA-N	528.945	3.481	30	40	KGEB	biogenic
CC[C@]1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(OC)c(OC)c5)C(=O)[C@@H]34)[C@@H]21	245253849	HMBPECWNNWUOKS-MQTJVNQRSA-N	513.641	3.497	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408985860	NROJISJMUPJTNV-ZSJKCPIUSA-N	593.658	3.125	30	40	KGEB	
CCOC(=O)COc1cc(/C=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC	409207086	OORCKFQUGZXVBJ-IMRQLAEWSA-N	511.627	3.273	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c([N+](=O)[O-])c1	409335472	OENRFPJQOKQIBC-UHFFFAOYSA-N	519.308	3.374	30	40	KGEB	
C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C	253529612	HMSYAPGFKGSXAJ-KJDGODEKSA-N	796.955	3.487	30	40	KGEB	biogenic,in-vitro
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408923613	GVIFNDODBIRJAM-DLBLZJNESA-N	644.487	3.432	30	40	KGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c([N+](=O)[O-])c1	409336771	UQJDUQKMUHWRHK-LBPRGKRZSA-N	532.351	3.336	30	40	KGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12C(=O)N(C)c1ccc(Br)cc12	20677049	DOTMCPSMFJLIDC-MCFWBGNESA-N	513.344	3.421	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2	59418462	XKISCRYUVWDWHV-QKSFETHESA-N	520.607	3.380	30	40	KGEB	
C=C1C(=O)[C@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2OC(C)=O)[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC(C)=O	100359467	GCOUPDRSVLXHPJ-PCANPEPDSA-N	518.603	3.322	30	40	KGEB	
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118921736	RBABBIFBGXJHEC-KUVKNRRRSA-N	532.634	3.076	30	40	KGEB	
Cc1cc2c(cc1C)C(=O)C[C@H](c1cc(C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc3c1OCOC3)O2	160816754	BHRXLMIIGHQZNI-DCERFKFHSA-N	770.884	3.371	30	40	KGEB	
COC(=O)[C@H]1[C@@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)C(=O)[C@@H](C)[C@H]1O)OCO2	263605867	QFWPUJUVXCUSSX-OOQDXQIKSA-N	767.825	3.313	30	40	KGEB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccccc1C#N	408593747	REHRCLAFISHHCD-CAOOACKPSA-N	547.305	3.118	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(OCC#N)ccc2ccccc12	408956302	RDHWYYGNNMIBKD-NRRGTXEDSA-N	573.606	3.263	30	40	KGEB	
CO/N=C(\C(=O)N[C@H]1C(=O)N2[C@@H]1CCC(/C=C/c1scnc1C)=S2C(=O)OCOC(=O)C(C)(C)C)c1csc(N)n1	1570001715	PQQUGWYXWPSEMS-ZOVQLGAQSA-N	622.751	3.083	30	40	KGEB	
CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@@H]([C@H](C)C=CC=C(C)C(=O)N2)[C@H](C)[C@H]1O	263611184	WWHPAZLYOWBVHF-RGTXBHBRSA-N	737.799	3.496	30	40	KGEB	
COc1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-]	3320595	MTABUFQJNKXPJE-IMVLJIQESA-N	536.566	3.232	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c1C	8827328	CGUWHZHNHPPSSF-QHCPKHFHSA-N	513.566	3.248	30	40	KGEB	
COc1ccccc1[C@@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCN1CCOCC1	8897267	XTMUOEYZXREFDN-RUZDIDTESA-N	502.571	3.100	30	40	KGEB	
CCOC(=O)COc1c(Cl)cc(Cl)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408943217	FIYMHOKNOBAUMV-MKVNXLJRSA-N	639.489	3.456	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OC(=O)c2ccc(OC)cc2)cc1	408953071	ONEXIHYEWQNIMD-CDGVLIKTSA-N	618.643	3.435	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cccc(C(=O)OC)c2)o1	408959234	YVQZZFQPNLENID-AYUSUKFDSA-N	592.605	3.254	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(OC)c(OC)c1OC)C2=O	604404626	GHXZBCRWGPWGMC-WXRAPXCJSA-N	654.072	3.215	30	40	KGEB	biogenic
CCCCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)cc2c(=O)n3ccccc3nc21	11690867	CIUIZHSGRZUDAX-BGABXYSRSA-N	501.543	3.478	30	40	KGEB	
O=C(C/N=C(\CN(c1ccccc1)c1ccccc1)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCNCC1	73333659	DIINZOMFOFSCAM-ZZIIXHQDSA-N	563.527	3.459	30	40	KGEB	
COc1ccc(CCN2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302950	XCLAJUJPRBCMMT-QKOZFXLBSA-N	573.737	3.471	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	32634899	FFUQTTDCNYKDLA-CFWXUEKCSA-N	515.657	3.424	30	40	KGEB	
COC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)c1ccccc1	70696960	DCQLCUCOIIBBCG-QVJPFJBNSA-N	607.700	3.351	30	40	KGEB	biogenic
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	97981572	FAUWJPBPBWROSW-UHFFFAOYSA-N	544.680	3.470	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1I	103845365	KYKNXWHZBRSVTG-GHTKFGPXSA-N	538.148	3.440	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)cc1	9210873	OUKSKTVJYNWBQS-HSZRJFAPSA-N	514.600	3.182	30	40	KGEB	
CCN1C(=O)[C@@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21	9358284	IPQAFDALZBWOAA-YCRBRLKKSA-N	515.566	3.098	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c(O)c1	20309506	REVOXWJZPOCYBA-OAQYLSRUSA-N	517.376	3.074	30	40	KGEB	
COc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20310705	RXMGMHDKEGWILK-QFIPXVFZSA-N	516.978	3.363	30	40	KGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O	101241128	BGTHBIGEBCDHLY-UHFFFAOYSA-N	564.957	3.439	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)c1C	102520351	YEXDCHQNWKRLCR-HFEWCJDKSA-N	560.445	3.325	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)cc(I)c1O	408952288	NXQWRLKKFGDBKS-GVEGARIQSA-N	736.301	3.122	30	40	KGEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCCN4CCOCC4)c(=N)c32)cc1OC	2404031	UDKRFQIPMORHAR-QHCPKHFHSA-N	508.619	3.270	30	40	KGEB	
COc1cc(/C=N/Nc2nc(Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)n2)ccc1OCC(=O)O	4118822	UIMHNOITNMOUKV-LGJNPRDNSA-N	527.969	3.332	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)c1C	8837381	LJCSHRUKYNMMRC-XMMPIXPASA-N	525.602	3.117	30	40	KGEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1OCC(=O)O	12561302	QXZRPKNOQTUMSY-YDZHTSKRSA-N	500.489	3.314	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(Br)c1O	102553260	HKOAKEDPBQOQNB-BGJULJLKSA-N	573.440	3.241	30	40	KGEB	
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@]5(C)O[C@H]5C)[C@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2	253388561	BUVRFGBECZFCRL-MDDYYPIKSA-N	844.904	3.345	30	40	KGEB	biogenic,in-vitro
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC	613824036	JTSDBFGMPLKDCD-GUFLLXTMSA-N	869.147	3.341	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	12661556	QQJIMUGEOPHCDF-OWUKPKELSA-N	541.689	3.028	30	40	KGEB	
COC(=O)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)c1ccccc1	70696957	DCQLCUCOIIBBCG-LQXBMUAJSA-N	607.700	3.351	30	40	KGEB	biogenic
COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)c(C(=O)O)c1OC	100849120	QRMHGFAFOXCKIG-YHXLMIJNSA-N	524.477	3.371	30	40	KGEB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccccc1C#N	214299980	UZQWEURGHRUBPD-OEAKJJBVSA-N	507.568	3.431	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)cc(Cl)c1O	408953619	OVDALVCGHHXREK-HFAWVOQKSA-N	553.399	3.220	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408958989	XTVPSRIWZMGTRU-LZSVTYFGSA-N	601.056	3.271	30	40	KGEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O	409130727	ULUHRVFALVDQBR-RGEXLXHISA-N	501.586	3.498	30	40	KGEB	
COc1ccc2ccccc2c1/C=N/N=C(\S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	8687909	WAIOMIGUMKFHBV-TURZUDJPSA-N	569.709	3.438	30	40	KGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)s1	8896713	VAPYQTSRRCDEMT-SFHVURJKSA-N	506.422	3.433	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21	100722112	SEELTSUTVZZQTE-IECPXTFPSA-N	625.659	3.140	30	40	KGEB	
COc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313741	CILOJGNIQSNGOS-DFFQFHJCSA-N	545.683	3.433	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	1451556	FHDZUNBBNORMKV-SANMLTNESA-N	562.623	3.117	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	8438585	CXDPNFXCHWMCNA-NLZIUFDSSA-N	520.607	3.250	30	40	KGEB	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1OC(C)=O	70669806	OQFQIRJFROWFPR-DUQDKVLXSA-N	587.710	3.329	30	40	KGEB	biogenic
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102710669	QBDXIVUUHTXYBQ-CJJGVWJISA-N	522.598	3.391	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(C)c(Br)c1	408938606	AUVJSPZSUGUAAS-SCHWWVHOSA-N	561.433	3.278	30	40	KGEB	
C#CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(I)cc2)cc1OC	408829902	XRKHZYSCTZPDQX-RGVLZGJSSA-N	549.184	3.387	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC	408912319	QJASEHDAIBUJDI-OVCLIPMQSA-N	520.254	3.117	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccccc1OC	409104891	KSVFEBNUWHCONQ-LBKCIFGTSA-N	516.623	3.015	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c1C	102539472	HLRTWVSOGQEPSQ-OBVHCKHUSA-N	501.605	3.014	30	40	KGEB	
Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1	150598441	QVWWMBYGGHBEEJ-YFRBGRBWSA-N	798.932	3.301	30	40	KGEB	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/Cc4ccco4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O	257198583	CVCWLTWQKRCGAP-KGLGJGDGSA-N	613.748	3.444	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4N4CCOCC4)c(=O)n32)cc1	408848036	PAIIIZOXMBQVOI-WHNPURCTSA-N	590.658	3.108	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC(=O)OC)c(Br)c1	408952931	OIFUCNCPELRWCD-DNBJFUAZSA-N	714.364	3.284	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)cc1	9412681	ACDHQIDVOPKWDI-IUKMQXEJSA-N	508.571	3.023	30	40	KGEB	
O=C(/N=C1/N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	12559644	ZMVYTVAOQKTVDH-WEMUOSSPSA-N	514.966	3.298	30	40	KGEB	
O=C(NCCCN1CCN(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)F	22790430	ADHMCTSNSMAERH-UHFFFAOYSA-N	592.372	3.282	30	40	KGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24192911	NPTDPNDHTHWLIM-MUUNZHRXSA-N	522.001	3.327	30	40	KGEB	
COC(=O)C(C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)=C1Nc2ccccc2N1	102815954	OKUVFRAQGXQABC-UHFFFAOYSA-N	555.638	3.495	30	40	KGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1	102865424	OENAJYCSUYYJHP-NPJIAGGLSA-N	510.587	3.247	30	40	KGEB	
COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)cc1	118918990	LZQISVKCRPWKKW-AAXFWFPKSA-N	579.690	3.214	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cc3ccccc3n(C)c1=O)C2=O	604406021	YLZKKDIREBJTAO-VJFVDGHLSA-N	645.068	3.041	30	40	KGEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)OC	1531254823	JKXNLOYOVZFXOV-FOKLQQMPSA-N	503.309	3.454	30	40	KGEB	
COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1ccc(Cl)cc1	100312826	NQUBUVJQKDOUIB-OGLMXYFKSA-N	540.024	3.232	30	40	KGEB	
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O	257409930	DUAFKXOFBZQTQE-MPRYTQJHSA-N	977.902	3.366	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(O)c(Cl)c1	408958993	XUTGDIUSFDQHEJ-GVEGARIQSA-N	553.399	3.220	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036055	KZUFJRXBHLRECO-ASZHOJRSSA-N	700.564	3.422	30	40	KGEB	
C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-]	409038254	OXQPKUKEMNVBNY-ASZHOJRSSA-N	714.547	3.432	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409307864	WPJIIOPBHRLTPV-UHFFFAOYSA-N	609.231	3.258	30	40	KGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)cc1	3007194	VZMLMPGNHWFESL-UHFFFAOYSA-N	502.662	3.229	30	40	KGEB	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c21	95936678	BTCJOMVRKSNEOP-INIZCTEOSA-N	525.610	3.232	30	40	KGEB	
CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)C(=O)C1	100428897	SKIZSSNJFGBSGO-UHFFFAOYSA-N	504.631	3.467	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918989	PSAMTLNRYUSJGZ-QZMKTZOVSA-N	500.592	3.249	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409388168	KQYSNMSPNSSPEU-FEYWKWKCSA-N	594.487	3.472	30	40	KGEB	
CC1(C)C[C@H]([C@@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1	70697123	KOTAEFGETFAPEM-OFPVOHHCSA-N	645.790	3.277	30	40	KGEB	biogenic
CN[C@@H](CC(C)C)C(=O)N[C@H](C(=O)CCCCCCC(=O)[C@@H]([C@H](OC(C)=O)[C@H](C)CC=O)N(C)C)C(C)C	77269968	DIZXHMGPGJSRNA-OTVAUNOGSA-N	539.758	3.327	30	40	KGEB	in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OC)c2ccccc12	408937892	AEEAYMZVZBQOGE-OPOPRCQWSA-N	548.596	3.369	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(O)c4)c(=O)n32)cc1OCC	2121331	XHUBKLPCVBGMAL-LMSRTUJASA-N	550.633	3.476	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)cc1	22827344	JEXLIKRPQFAOFB-PBMMVTTKSA-N	503.624	3.429	30	40	KGEB	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C	79221195	ARGSAHDGPPMQOI-JOZPJDKKSA-N	651.753	3.317	30	40	KGEB	biogenic
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)cc1OC	101307891	KZMWYGHNEGLNIK-JFHYSVCESA-N	525.446	3.310	30	40	KGEB	
CCOc1cc(Br)c(Br)c(/C=N\Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1O	103301026	NGYBNJZJQJCPGM-FMCGGJTJSA-N	571.274	3.384	30	40	KGEB	
C#CCOc1c(/C=N/NS(=O)(=O)c2ccc(I)cc2)cc(Br)cc1OC	408812203	CQRYRKIJUIVLEF-RGVLZGJSSA-N	549.184	3.387	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1	408942563	DUDGYLLMCDTPRY-QPFMNXPFSA-N	618.643	3.484	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OCC	408948828	KXPYBVSIJMNICC-RLWAIIQZSA-N	668.485	3.219	30	40	KGEB	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC	613824035	JTSDBFGMPLKDCD-FUSSEQNOSA-N	869.147	3.341	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCO)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547138508	MMSCZROOLGLURQ-XYQNDFJNSA-N	573.982	3.103	30	40	KGEB	biogenic
CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N	103059961	ZIYYOEVKINXLKS-GOSISDBHSA-N	535.922	3.061	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCC#N)c(I)c1	408950183	MDESHZJHQXABHE-XZHODTPBSA-N	775.338	3.319	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1	20265180	NYNZLMYFAPQJHX-XMMPIXPASA-N	508.571	3.179	30	40	KGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1	408727571	UFUMRRHSVPWTBO-LYRGBEMXSA-N	504.564	3.092	30	40	KGEB	
C=C1[C@H](O)[C@@]2(O)OC[C@]34[C@@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)C/C=C/CCCCCCCC)[C@H]14	102917858	RULBXOABLNFKRW-GKXFWSONSA-N	572.695	3.305	30	40	KGEB	
CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(I)c1OCC(=O)OC	216057397	BETHJTDDEPUXDG-WYMPLXKRSA-N	528.343	3.383	30	40	KGEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	97980030	MWHDVTDOEUFYPE-XPHWWTOTSA-N	537.063	3.458	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918599	NWXXVLCMDRJWQF-CWKLIRCTSA-N	513.679	3.427	30	40	KGEB	
Fc1cccc(Cl)c1COc1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	408603472	RAELVBVCTJDCHK-NTFVMDSBSA-N	527.988	3.362	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(O)c(OCC)c1	408949514	LPEQIXPACHLOPL-QPXJVWDBSA-N	607.458	3.074	30	40	KGEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	409277320	AOWUONNLUVSUBN-UHFFFAOYSA-N	517.380	3.220	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(F)cc1	59418314	QCNUJTBXEKQETA-OGLMXYFKSA-N	507.570	3.481	30	40	KGEB	
C[C@@H]1O[C@H](O[C@H]2CC[C@@H](O[C@@]3(C)CC(=O)[C@]4(O)C5=C(C=C[C@]4(O)C3)C(=O)c3c(ccc([C@H]4C[C@H](O)[C@H](O[C@H]6CC[C@H](O[C@H]7C=CC(=O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O4)c3O)C5=O)O[C@H]2C)C=CC1=O	257808863	YHSTYYHRDFATAQ-DZGBZZDVSA-N	934.985	3.395	30	40	KGEB	in-vitro
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(OC)ccc2ccccc12	408942028	DHIIPGJQRIWDCD-FTLAMCAWSA-N	548.596	3.369	30	40	KGEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](O)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	409421812	QWPXBEHQFHACTK-MYVIWHGDSA-N	565.063	3.117	30	40	KGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15837240	RLTQMTKFNLEVBY-IQGLISFBSA-N	520.582	3.097	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32639205	GCAZBTNEQYZPGV-ONEIODHISA-N	523.555	3.101	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1cccs1	408770098	SSWYGXKWRRWLAK-PZHBDVNGSA-N	509.609	3.161	30	40	KGEB	
C=C[C@@H]1C[C@@]1(NC(=O)[C@H]1C[C@H]2CN1C(=O)[C@@H](C(C)(C)C)NC(=O)O[C@H]1C[C@@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1	1528997598	OBMNJSNZOWALQB-JTDLYVPVSA-N	766.918	3.302	30	40	KGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	9019945	LIFHHYJKLXNWNP-VWLOTQADSA-N	510.587	3.409	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	33357381	QDMRNONJSCYPEJ-VYAXVDJTSA-N	532.571	3.233	30	40	KGEB	
CC(C)(C)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	71788167	OCCFRTKCROFJLW-OAQYLSRUSA-N	508.527	3.233	30	40	KGEB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1ccccc1C#N	408549747	YDAZYIGRLGDNAF-GIJQJNRQSA-N	561.332	3.206	30	40	KGEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl	409347074	NVASJNBTRVRVHC-SNVBAGLBSA-N	510.728	3.349	30	40	KGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1	409355332	CDRLTVUIUJBFRB-UHFFFAOYSA-N	507.434	3.058	30	40	KGEB	
COc1ccc(OC)c(/C=c2\s/c(=C(/C#N)C(=O)Nc3ccccc3OC)n(-c3ccccc3)c2=O)c1	13687558	HBEXFFRFNITGFT-HVMQRHLYSA-N	513.575	3.067	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccccc1OC	409104663	DINIMLLNZZEMOO-QXHVWWCLSA-N	516.623	3.015	30	40	KGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1	409284660	VDVWTXOSANHDQB-UHFFFAOYSA-N	549.809	3.249	30	40	KGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(I)c2)c1	101317839	JZCFQLAXNICTGH-LNQCCUSDSA-N	526.421	3.444	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c1C	102539452	CEAOSRJYOJBJKR-HFEWCJDKSA-N	560.445	3.325	30	40	KGEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2F)N(CCN2CCOCC2)C1=O)Nc1cccc([N+](=O)[O-])c1	102962590	GLVTVGSFLBWRKC-FXFSXJFASA-N	501.540	3.026	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1	118920327	JRXNKDUIHNHCDO-ORLYGXALSA-N	595.689	3.127	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1	408942554	DUDGYLLMCDTPRY-BVTFRONHSA-N	618.643	3.484	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1	409295789	GDIYVBCWPSXGBU-GFCCVEGCSA-N	503.309	3.452	30	40	KGEB	
CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccc(F)cc4)CC3)C(=O)c3ccccc3C2=O)cc1	70463044	DDJAVDROWBVAEH-UHFFFAOYSA-N	548.596	3.175	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C(O)=NC1=S	97960989	GVFFJYMCALLYOV-BJMVGYQFSA-N	551.156	3.170	30	40	KGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1OCC(=O)O	103870350	CLGRCBRIWGHYKP-RQZCQDPDSA-N	531.384	3.481	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccs1	113831410	ZYKPHFYNKOSTGB-YZSQISJMSA-N	523.619	3.434	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1cc([N+](=O)[O-])c(N2CC2)c([N+](=O)[O-])c1	118929435	QAJVADBOCGQWDC-NYANDCJHSA-N	595.605	3.491	30	40	KGEB	
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1OS(=O)(=O)c1ccc(I)cc1	226855310	QBGMXYSRBJBBJH-UHFFFAOYSA-N	524.248	3.269	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc2ccccc12	408956599	RNWYXYWCNUTDOV-KIHPFNMISA-N	518.570	3.360	30	40	KGEB	
C#CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409041071	ZBCGUOFCCPVUSH-YLKQWKBVSA-N	613.692	3.337	30	40	KGEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409361598	DGEQSMUAOXYBMX-UHFFFAOYSA-N	511.051	3.488	30	40	KGEB	
CS/C(=N/S(=O)(=O)c1cccs1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1	17968777	GTKDWPYKGPBGBI-UHFFFAOYSA-N	504.618	3.465	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	110362008	NJOZIIOPCOXMFG-GVMLUORFSA-N	547.633	3.496	30	40	KGEB	
C=CCOc1c(/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(I)cc1OC	408958500	WBBVDZZKZYBYHK-ZSGIBSASSA-N	680.496	3.385	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409032415	BYMBYBKRAUUAOO-ZUCAMLDZSA-N	746.576	3.374	30	40	KGEB	
CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc(I)c1OCC(N)=O	409337638	WNZVWDIKOOVUBA-POLLKESBSA-N	558.423	3.386	30	40	KGEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/n1c(SCC(=O)N2CCOCC2)nnc1C(F)(F)F	3270687	GNRMPFJQPVHYEY-OPEKNORGSA-N	513.933	3.278	30	40	KGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	101313833	MWWWFGGITUBCPR-KXCNXCNDSA-N	504.583	3.329	30	40	KGEB	
C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O	257552547	UFIFFDILGAASQL-IRQKTPTPSA-N	528.642	3.231	30	40	KGEB	endogenous,in-man
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1	408724179	HCOSAVDWKZHAKK-TURZUDJPSA-N	517.590	3.372	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408767716	GLVJMPXURNRWJH-FNGUVFISSA-N	620.490	3.485	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1cccc(Br)c1	408986293	POCPFSRVNWQJIE-VLOXRPPESA-N	538.423	3.463	30	40	KGEB	
COCCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=Nc1ccc(OC)cc1	409235240	OKKCAUYMFZCJFD-XMIRZNSJSA-N	511.600	3.183	30	40	KGEB	
C#CCOc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408952914	OHWDMUWRYKUVNE-AZGBJLFWSA-N	645.507	3.380	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccccc2)o1	408959062	YELPZUVZANIXRX-SVRGBRSRSA-N	534.569	3.467	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	1451557	FHDZUNBBNORMKV-AREMUKBSSA-N	562.623	3.117	30	40	KGEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222949877	LBPMOAUGAKUYNN-NRFANRHFSA-N	513.660	3.132	30	40	KGEB	
CCOc1ccc(Cl)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408946831	IQLCPLURTSZGST-TYCOOVILSA-N	547.008	3.259	30	40	KGEB	
C[C@@H](Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)C(=O)O	409358003	SPDNUYUWNJEURU-SECBINFHSA-N	605.126	3.045	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c1C	8836938	RTGGOSJUYOXOBU-OAQYLSRUSA-N	501.605	3.170	30	40	KGEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C	12872739	FFTHDBXUCIOLQT-SJOJMEJSSA-N	504.551	3.362	30	40	KGEB	biogenic
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCCC2)cc(OC)c1OC	41544786	LABBTJJUSHYWHH-QHCPKHFHSA-N	510.543	3.115	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Br)cc1	102568088	PQHTWBMCBJLLQI-NHFXJNLRSA-N	537.432	3.158	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245228690	CLUPYAVQTZMIAL-QVWIIYCXSA-N	533.716	3.408	30	40	KGEB	
CNC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	263610411	WCGYROKEDWMGAI-QJMDLQLFSA-N	724.804	3.177	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)cc(I)c1O	408952292	NXQWRLKKFGDBKS-HYZBOETOSA-N	736.301	3.122	30	40	KGEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	409349348	PZWIOYNNZPOUQN-UHFFFAOYSA-N	555.060	3.251	30	40	KGEB	
CN1CCN(c2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)CC1	98003600	KBBWXBARNKDHRX-UHFFFAOYSA-N	511.267	3.367	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(F)cc1	118919050	ABQHYRONIRKYIS-AAXFWFPKSA-N	581.681	3.387	30	40	KGEB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1	408928207	XLGRVAKNFWNDNC-PBMMVTTKSA-N	517.607	3.489	30	40	KGEB	
C=CCOc1c(Br)cc(/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1[N+](=O)[O-]	408948513	KOWXPYSQSPAACQ-DEKUJFBWSA-N	648.467	3.443	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1	6143946	CGIWZAQZMULSEX-NRFANRHFSA-N	501.377	3.368	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20309020	PLDVUZQLKJBISS-HSZRJFAPSA-N	516.978	3.363	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33864436	NBFBHNOXFANVPK-LJQANCHMSA-N	501.996	3.320	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	95749452	VNFHFOIVRGNPPS-QUKOWKQUSA-N	554.548	3.045	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	97951568	BFUYIUXMDCOSKC-JOCHJYFZSA-N	531.403	3.377	30	40	KGEB	
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	97958570	MFAQBEXUTPKDNI-HPMPDSITSA-N	617.443	3.162	30	40	KGEB	
COc1cc(/C=N/N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	102979949	UMSSVXHOAGRPJW-ZKARKQAZSA-N	546.536	3.401	30	40	KGEB	
Oc1c(I)cc(I)cc1/C=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1	408733640	NNWZZQVTWFHDTG-NHDPSOOVSA-N	605.222	3.433	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OC)c(I)c1	408943387	FOSVKZHOQZMCLO-NEUFFVIJSA-N	750.328	3.425	30	40	KGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	9374455	NDESTHACKGKXRO-DEOSSOPVSA-N	505.527	3.340	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)N1CCOCC1	12660818	GMQFYOHBEHRUEM-XMVLPLKWSA-N	507.718	3.140	30	40	KGEB	
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@H]23)[C@H]2C(C)(C)[C@@]21OC(=O)[C@@H](C)CC	100070087	AKFIXMYXISUTAF-SZVGDJHASA-N	530.658	3.044	30	40	KGEB	biogenic,in-vitro
CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC	255218562	HSZLKTCKAYXVBX-VPIGJTHDSA-N	899.129	3.286	30	40	KGEB	in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OCC	408939586	BKGVABZLRQZNKI-DEKUJFBWSA-N	621.485	3.377	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1C	8893028	JGTLRTWBMQHBAU-XMMPIXPASA-N	509.603	3.452	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OCC#N)c4)c(=O)n32)cc1	409029556	ARWUYCAUHCJQED-ZMIGGIFCSA-N	517.607	3.488	30	40	KGEB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OCC#N	409400369	PLNFXIDHTPGPAX-DHDCSXOGSA-N	551.293	3.065	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	16682398	ZWFSTWASODWNQD-MGSPXPDISA-N	520.607	3.250	30	40	KGEB	
CCN(CC)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1O	59523107	RRILNNFBXDRIEB-HSJQUHBMSA-N	503.581	3.158	30	40	KGEB	
CC(C)CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	97982145	XVQPBHGTTJUGOM-YMVPSHTBSA-N	548.662	3.463	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	98047953	VGNRNCUQLGMQPD-HHHXNRCGSA-N	583.707	3.170	30	40	KGEB	
O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)c1	100475857	VDEUEWPXDQVIFU-NHFJDJAPSA-N	543.646	3.193	30	40	KGEB	
O=C1CSC(N/N=C2/S[C@@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2Cc2ccco2)=N1	101025489	ZOLLKUXRPAAZGC-FEWXFKJYSA-N	522.406	3.005	30	40	KGEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	12573936	UXZVMLDMKCQXQO-OEAKJJBVSA-N	504.956	3.209	30	40	KGEB	
COc1ccc(CN2C(=O)C[C@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)S/C2=N\c2ccccc2)cc1	17357181	HENCWJSXNNMZNK-FJOMVMCCSA-N	552.678	3.223	30	40	KGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(C)=O)C3)cc1	97963507	BGOKYLLPGMPXIH-UHFFFAOYSA-N	531.656	3.444	30	40	KGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S1	409081271	GTWZTKCHMYIPQW-LCYFTJDESA-N	517.341	3.353	30	40	KGEB	
O=C(CN1C(C(=O)c2ccccc2)=C(NCCO)c2ccccc2S1(=O)=O)c1ccc(Br)cc1	1836432	UAZMRBJIAJPMSS-UHFFFAOYSA-N	541.423	3.470	30	40	KGEB	
CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1	98047925	LUDDZRMQSZYQOQ-RUZDIDTESA-N	555.697	3.145	30	40	KGEB	
C=C1C(=O)[C@]23[C@@H]([C@@H](OC(C)=O)C[C@]1(OC(C)=O)[C@@H]2OC(C)=O)[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	100359617	YOYFIXDRWBRSOW-POCHSDEGSA-N	576.639	3.007	30	40	KGEB	
CC(=O)O[C@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O	257198471	ACPAJGMMTDTAEW-KTMSQYMXSA-N	615.720	3.245	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	408808183	FJGBIFLBMNFHDU-OQLLNIDSSA-N	520.279	3.237	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC#N)c(OCC)c1	408952416	OBHAIPBPAZRESZ-CJKHVQTFSA-N	646.495	3.271	30	40	KGEB	
COc1cc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3)n(-c3ccccc3)c2=O)cc(OC)c1OC	16779067	CWXGASSMNOKWNC-PLSLVHJLSA-N	513.575	3.067	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(O)c(Br)c1Br	408952862	OCZZAZHFPRZITC-LNLUCYCASA-N	672.327	3.446	30	40	KGEB	
C#CCOc1c(I)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408959370	ZKUSTHAPTAKJER-ADODYWCFSA-N	774.350	3.428	30	40	KGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(N)=O	409320950	DNANGKWBKFQBEK-UHFFFAOYSA-N	500.397	3.314	30	40	KGEB	
CCN(CC)C(=O)[C@@H]1CCCN(c2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)C1	29501168	LXAMWAHJUVQYSX-SWJINONDSA-N	585.731	3.062	30	40	KGEB	
CC(C)[C@H](NC(=O)CCC(=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)C(=O)N[C@@H](C(=O)O)c1ccccc1	217343375	CZYFGJSZHBPKMW-IJPFYWKDSA-N	694.822	3.196	30	40	KGEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408824317	GRZSFEUHLRNQNT-ZMIGGIFCSA-N	502.592	3.127	30	40	KGEB	
NC(=O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409405467	NXNGOIVZBSVSCU-UHFFFAOYSA-N	522.315	3.481	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	8859434	XULIVTVFTZHHQQ-NRFANRHFSA-N	501.923	3.167	30	40	KGEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@@H](OC(C)=O)[C@H]21	85828987	SZQWAXGDCUONOB-BAYQJXPHSA-N	552.664	3.408	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccccc2)o1	408959063	YELPZUVZANIXRX-WOEPFXTOSA-N	534.569	3.467	30	40	KGEB	
C=CCOc1c(Br)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC	409063368	APSPUUNZRNMYDY-UHFFFAOYSA-N	597.513	3.147	30	40	KGEB	
NC(=O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	1531385288	DYCYBYICXCRTHW-RPPGKUMJSA-N	522.315	3.481	30	40	KGEB	
COC(=O)[C@@H]1[C@@H](C)[C@H](OC)C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O	1542984393	RPYIJCULSAQWFK-FFVATWPNSA-N	695.762	3.488	30	40	KGEB	
C=CCn1c(=O)/c(=C/c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)s/c1=C(\C#N)C(=O)N1CCN(C)CC1	3297592	QULZLIAWWRCLNB-MWQZJTDNSA-N	563.001	3.305	30	40	KGEB	
O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C1/C=C/C(=N\S(=O)(=O)c2ccccc2[N+](=O)[O-])C=C1Cl	13302476	TZHRUBPZLPPKSO-MEKZGQNNSA-N	510.893	3.155	30	40	KGEB	
COc1cccc(/C=N/Nc2nc(=Nc3ccccc3F)nc(N3CCCC[C@H]3C)[nH]2)c1OCC(=O)O	408979433	QOJZTHCMBQWHFZ-NKZWWHGNSA-N	509.542	3.473	30	40	KGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409305227	MHOSVBQYGSMTQY-JTQLQIEISA-N	505.281	3.118	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(OCCN3CCCC3=O)cc1)C2=O	604405984	WCRBRSROOVPTQP-MXXCRXJNSA-N	691.137	3.190	30	40	KGEB	biogenic
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=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	79221039	CVIXFRCVGLXZPR-WTAVPOAZSA-N	662.780	3.495	30	40	KGEB	biogenic
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC	408818508	XCDLUTGTGHPOEV-MHWRWJLKSA-N	516.291	3.287	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408988011	ZYFGSGQCMHCZQA-DKOMQPSQSA-N	658.527	3.498	30	40	KGEB	
CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)NCCc3ccccc3)n(-c3ccccc3)c2=O)cc1OC	2211556	NFOZIITXTYYIHV-VPFBJGFWSA-N	525.630	3.168	30	40	KGEB	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1	70700603	LRXUOKVWMAAERM-FHEXLAGISA-N	595.689	3.091	30	40	KGEB	biogenic
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(Br)c1O	102553271	HKOAKEDPBQOQNB-JEFHYQBXSA-N	573.440	3.241	30	40	KGEB	
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3cccc4cccnc34)C2)cc1	5413664	XLTZSHHALBLRRG-SIKLNZKXSA-N	525.590	3.328	30	40	KGEB	biogenic,in-vitro
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1	70697118	KOTAEFGETFAPEM-UVIUNBAQSA-N	645.790	3.277	30	40	KGEB	biogenic
CCCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	102627626	DNXZWSFFMAROKN-VOZLHQJUSA-N	518.566	3.359	30	40	KGEB	
C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@@H](O)C[C@H](C)O)C(=O)C2=CN1CCCC(=O)O	108227174	LREHNMAHTSUHBC-LZQRYPKRSA-N	534.005	3.092	30	40	KGEB	biogenic,in-vitro
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CCCC(=N)N)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533108	AJKMRZLROUQYQK-XUKXQPBLSA-N	540.705	3.450	30	40	KGEB	biogenic
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1cccnc1	2395149	HDMFLSCHCMHVHU-UHFFFAOYSA-N	536.643	3.465	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	8859480	FDRLHVVRFKPDBC-OAQYLSRUSA-N	531.631	3.086	30	40	KGEB	
CCCCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21	9015077	SPSUTUQIKJSWMB-QAMYEIQESA-N	519.598	3.132	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c1C	97969069	PJKJOOYKYNPCAQ-RUZDIDTESA-N	555.628	3.126	30	40	KGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317873	QLOZPSRMUSZABB-NZEUXEMISA-N	542.420	3.144	30	40	KGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	102890774	HWTGROPCYSADFT-NXLSWJSLSA-N	505.527	3.271	30	40	KGEB	
O=C1C=CC(=O)C(SCCSC2=CC(=O)C(SCCSC3=CC(=O)C=CC3=O)=CC2=O)=C1	104086401	JHLJBMUTAJNOCX-UHFFFAOYSA-N	504.632	3.023	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1	118921765	LJDZMIKZXAGKFP-FWQPAMMUSA-N	595.689	3.055	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC	409313924	JKXNLOYOVZFXOV-UHFFFAOYSA-N	503.309	3.454	30	40	KGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	8858340	LEFWJDONRBXBMZ-DEOSSOPVSA-N	526.586	3.022	30	40	KGEB	
C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	68602195	YOYFIXDRWBRSOW-ZQBJOWDYSA-N	576.639	3.007	30	40	KGEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)C(F)(F)F)C[C@@]21C	118926440	BAPGIVXYIWMZIY-MKDFWDGESA-N	500.510	3.466	30	40	KGEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	408594869	CUEVGGPUBKYJNQ-UHFFFAOYSA-N	523.615	3.353	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/SC(=S)NC2=O)cc1I	409348118	RJMIKEORVJDSOD-UXBLZVDNSA-N	527.146	3.397	30	40	KGEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O[C@@H](C)C(=O)OC	409398055	BNOZVYAPLQHSGI-CCRNYGKSSA-N	512.515	3.227	30	40	KGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	8858477	WZTUMGCKAMRGOT-VWLOTQADSA-N	510.587	3.403	30	40	KGEB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=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	70697201	LPYOTLGAPDTHHE-YKSMDOFHSA-N	623.743	3.013	30	40	KGEB	biogenic
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	101310463	GPMOCTOTMBIJCF-ONQGDUAMSA-N	550.608	3.175	30	40	KGEB	
CCOC(=O)[C@@H]1CCCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4[C@@H]2CCC[C@@H](C)[C@H]2C)C1	245237069	DTDWXPNNZDAXHI-YKTARERQSA-N	505.623	3.159	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408922362	DKKNDAXGTMABQI-VVNKCDPRSA-N	704.539	3.449	30	40	KGEB	
C#CCN1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O	409041251	JJCKHUAIWWJTBB-BJMVGYQFSA-N	511.078	3.271	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409230845	GIQXTIRIZRRLSL-LDADJPATSA-N	575.359	3.242	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311113	BNLMRDGTYFWMEQ-MDIWMREMSA-N	527.974	3.485	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc3c(c2)OCO3)c1C	408947862	JWSMIFTVOVUOEA-WLRGZACFSA-N	605.648	3.343	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030554	DWNSWKSPBLYWOZ-CJIXEESDSA-N	700.564	3.422	30	40	KGEB	
C#CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409030169	CGLMHLIGDIFQGC-STEKTNRRSA-N	625.099	3.414	30	40	KGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cc(OC)ccc1OC	20219730	YOGHJQNYKGGCIS-HSZRJFAPSA-N	513.591	3.355	30	40	KGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)s1	101072379	DZDLBTJFJXNWMX-GHNGSUTGSA-N	506.422	3.276	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918823	OXVOAORBHZGQNY-PXQHBPOESA-N	555.716	3.416	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408941359	CUSMWKBYJQWTOP-OBRWVAIBSA-N	740.548	3.152	30	40	KGEB	
Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\Nc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)cc2)cc1	409202928	VGQSOUBUMKBCKT-DXJNIWACSA-N	566.622	3.424	30	40	KGEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-]	409406166	AOFFEGIYTYZQFH-FOFSOAKASA-N	502.439	3.263	30	40	KGEB	
CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(OCC(=O)N2CCOCC2)c1	1531385267	UMMOZFOGYABGOK-NDZAJKAJSA-N	511.582	3.249	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(C)(C)[C@H](O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	70692021	MTALBLONEOGVGP-ZENABMKOSA-N	532.678	3.230	30	40	KGEB	biogenic
CC(C)(C)OC(=O)/N=C(\NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OC(C)(C)C	100266329	NCGHKIRJEDEICM-IRXDYDNUSA-N	571.672	3.141	30	40	KGEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cnn1-c1ccccc1	102530730	BLYLQEOBXFDUPS-NPJIAGGLSA-N	504.562	3.464	30	40	KGEB	
CC1(C)C[C@@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)CCO1	118919064	ZXPONUVYXCVYFQ-XUPZMJLRSA-N	643.774	3.486	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)ccc1O	408933668	JVOZFZZQEDFFFU-RVEICJNFSA-N	520.607	3.250	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCOCCO)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547139530	SGNIAJVRXWWPJM-IGWBVUALSA-N	618.035	3.120	30	40	KGEB	biogenic
COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c(OC)c1	6076834	IDUOIXNYZAYMLY-VAWYXSNFSA-N	500.533	3.120	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1cc(Cl)ccc1C#N)n2C	6153622	JLSWHYNQWUTNJS-UHFFFAOYSA-N	532.022	3.243	30	40	KGEB	
C[C@@H](CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O	255287953	ZWMMEKXOLCCKLA-OXOSSNRSSA-N	532.674	3.246	30	40	KGEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC#N)c(Br)c3)c2=O)=N1	409029893	BWLKOUAHWGHTPQ-PZHBDVNGSA-N	538.423	3.463	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1	409280918	LKFAITKTBYWZBR-UHFFFAOYSA-N	540.124	3.484	30	40	KGEB	
C[C@H](Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)C(=O)O	409358004	SPDNUYUWNJEURU-VIFPVBQESA-N	605.126	3.045	30	40	KGEB	
N#Cc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c2nc[nH]c(=O)c12	5544738	HVJIZKAPCMQVIJ-YQASLYCHSA-N	605.563	3.197	30	40	KGEB	
C=CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)S(=O)(=O)c1ccccc1F	12630601	PPRLAVLRKYNIOD-UHFFFAOYSA-N	509.625	3.124	30	40	KGEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310260	YVZYEDPFIBYRMX-LTTYITDWSA-N	541.047	3.219	30	40	KGEB	
CCC(CC)C(=O)O[C@@]12[C@@H]([C@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]4[C@]3(O)[C@@H](C)[C@H]1OC(=O)C(C)C)C2(C)C	252505334	LEXDMFDDGUTINX-OCEPDMNSSA-N	532.674	3.124	30	40	KGEB	biogenic,in-vitro
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCc1ccccc1C#N	408549205	QTLLPUSLQLSXRX-GIJQJNRQSA-N	514.332	3.364	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	408816504	UAAXQMXSAUIKPV-MHWRWJLKSA-N	562.316	3.318	30	40	KGEB	
CCOC(=O)Cn1c(C)c(/C=N/NS(=O)(=O)c2ccc(I)cc2)c2ccccc21	408820715	YHAQAMNIEZNCHZ-WSDLNYQXSA-N	525.368	3.430	30	40	KGEB	
CCOC(=O)COc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409285698	USXPBRAYVJUTSR-UHFFFAOYSA-N	503.309	3.454	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	669657	QOOUHZZTYHVLBR-FCKOQQNDSA-N	520.607	3.250	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	8859404	BBDYKWSASLBTJY-VWLOTQADSA-N	508.571	3.179	30	40	KGEB	
CC(=O)O[C@H]1[C@@H](C)O[C@@H](O[C@@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]1OC(C)=O	70708406	ACPAJGMMTDTAEW-FTNNCXJQSA-N	615.720	3.245	30	40	KGEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	85413581	GZYHZABXBSUHBW-HXOBKFHXSA-N	513.543	3.487	30	40	KGEB	
C#CCOc1ccc(OC)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(C)c([N+](=O)[O-])c1)C(C(=O)OCC)=C(C)N=2	100158704	DYCSHJHQZQVBGD-XSZPGNIMSA-N	547.589	3.036	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC	100254985	BODUWQAHSZBOPT-JOCHJYFZSA-N	540.569	3.124	30	40	KGEB	
COc1cccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	101162765	MBWPGJKBXLYOPR-QFIPXVFZSA-N	531.403	3.464	30	40	KGEB	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	253499448	HGJKGQUGPACAGO-DCBPRNBWSA-N	624.775	3.246	30	40	KGEB	biogenic
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC#N)c(OCC)c1	408952422	OBHAIPBPAZRESZ-PPJBBHGOSA-N	646.495	3.271	30	40	KGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c([N+](=O)[O-])c1	409336770	UQJDUQKMUHWRHK-GFCCVEGCSA-N	532.351	3.336	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(O)c4)c(=O)n32)cc1	2189681	MDGJFGASOPIXQJ-FCKOQQNDSA-N	506.580	3.077	30	40	KGEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	15952862	IPPMSRRHYBBGOY-DWXRJYCRSA-N	522.598	3.328	30	40	KGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1	101062473	HHVBMGHIUFLRFO-YDJIHCHBSA-N	516.348	3.111	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408927836	RZUQKMPQQIVVND-HPFVHPJRSA-N	545.661	3.275	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(OCC#N)ccc2ccccc12	408956304	RDHWYYGNNMIBKD-RGPBOXAPSA-N	573.606	3.263	30	40	KGEB	
COc1cc(OC)cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)c1	50617728	BFJVKACIZHYNJL-QCKNELIISA-N	515.570	3.403	30	40	KGEB	
CCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	97982137	SDTJTZPTRKISJG-AQTDBHCXSA-N	534.635	3.217	30	40	KGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301597	VZGATCJPRDPGNH-JGLUGSORSA-N	510.682	3.049	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC	408807203	KPIBEFNWEWRDIG-GZTJUZNOSA-N	574.327	3.155	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OC(=O)c2ccc(OC)cc2)cc1	408953078	ONEXIHYEWQNIMD-TVFFTBEISA-N	618.643	3.435	30	40	KGEB	
COC(=O)c1c(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC2=O)sc2c1CCCC2	12080327	AWYJVWIOYDKHHJ-IMQYADFFSA-N	515.573	3.272	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	100251964	NBVIZVBLHSNYMO-VGOFMYFVSA-N	548.289	3.260	30	40	KGEB	
CCCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408946062	IBDOVRNFMVDKDL-AVMFPXLXSA-N	570.643	3.395	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4OC(C)=O)c(=O)n32)cc1	2049337	IRLKBRVDHSKKRL-ZDQFFALBSA-N	518.591	3.288	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n32)cc1OCC	97972290	JIDVLQJILQBICR-XSZPGNIMSA-N	548.617	3.460	30	40	KGEB	
CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@@H]([C@H](C)C=CC=C(C)C(=O)N2)[C@H](C)[C@@H]1O	263611182	WWHPAZLYOWBVHF-DGKCFMFISA-N	737.799	3.496	30	40	KGEB	
CCOC(=O)Cn1c(C)c(/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408946300	INDNWCBEFRCLJF-AXDLUVTRSA-N	607.664	3.033	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	32507719	BVCKACAHFGCYKD-ORYFHMHCSA-N	511.021	3.210	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	34856692	UYGAZPPEHWFLQS-YIILKADPSA-N	519.616	3.319	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C	102931144	QSTVWBZAQHPRCN-COUQNMRISA-N	513.591	3.199	30	40	KGEB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(OCC#N)cc3)c2=O)=N1	408926988	ODCNSKFNHJADFM-CBYYHRJHSA-N	531.590	3.210	30	40	KGEB	
CCOC(=O)COc1c(Cl)cc(Cl)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408943219	FIYMHOKNOBAUMV-TZPCRGSESA-N	639.489	3.456	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409082671	SHSFVSGKFYOGAO-FJWZAKCXSA-N	568.449	3.472	30	40	KGEB	
CCOC(=O)[C@H](C)Oc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409408873	ZRMVGPMPUYACLU-GTZSGAPKSA-N	552.365	3.161	30	40	KGEB	
COc1c(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(C)cc1/C=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	8426930	ZOLXYOCTLYITQL-BKHCZYBLSA-N	604.623	3.062	30	40	KGEB	
CCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1	103011667	KCTBPHHYESJCDU-VOXFHEFUSA-N	544.597	3.084	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4N4CCOCC4)c(=O)n32)cc1	408848034	PAIIIZOXMBQVOI-HPFVHPJRSA-N	590.658	3.108	30	40	KGEB	
CCOc1cc(Br)c(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408953689	OWPPBSNWZVUXOK-DJPDHDLGSA-N	621.485	3.377	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409389546	QIIMABXYIJLSFR-IUKMQXEJSA-N	559.644	3.108	30	40	KGEB	
CCOC(=O)[C@@H](C)Oc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409404713	LUXNAZMFUSTUQX-ZMPPFODHSA-N	634.208	3.367	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C([C@H](CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c3ccc(SC)cc3)=C(O)C[C@H]1C)C2=O	1547206008	ZQJIRJBNFKGQCC-XCWXHORASA-N	666.170	3.262	30	40	KGEB	
C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@H](C(C)(C)O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@H]2O)C1=O	1772591216	LWGWBHJSZDTKRS-SBIPFPPVSA-N	588.694	3.279	30	40	KGEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	19897764	QQIBLBHFVFKDBU-LJAQVGFWSA-N	519.598	3.289	30	40	KGEB	
C=CCSc1nnc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)s1	224004637	SPTAUULHKHQNOH-UHFFFAOYSA-N	504.615	3.421	30	40	KGEB	
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)ccc1OCC(=O)OC	409171412	AUEKIJOLUBAWHS-MTJRWTQQSA-N	539.610	3.343	30	40	KGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(N)=O	409319634	JMXUTSUBCUHDLX-CQSZACIVSA-N	500.397	3.485	30	40	KGEB	
COc1ccc(-n2c(=O)/c(=C/c3ccc(F)cc3)s/c2=C(/C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1	3190716	MNWUVPQBUGQDNL-XNLOHMTNSA-N	580.645	3.015	30	40	KGEB	
COc1cc(C(=O)OC2=CC(=O)c3nc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)cc(OC)c1OC	4994309	UJGWHFCKAUMCDA-UHFFFAOYSA-N	579.514	3.472	30	40	KGEB	
CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1	70720183	UNYWPVHQAQLYED-UHFFFAOYSA-N	544.633	3.032	30	40	KGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	101864284	GWMQVPAKOKSDJS-NXLSWJSLSA-N	509.559	3.384	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CCCC(=N)N)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	118918564	AJKMRZLROUQYQK-ASVJHTQUSA-N	540.705	3.450	30	40	KGEB	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2/C(=N/N=C2\CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@]4(CCN6CC=C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5	242390305	AJPSBXJNFJCCBI-GSEQJCQGSA-N	650.776	3.275	30	40	KGEB	in-vitro
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	409303552	HIEFHGYRPMJRLO-UHFFFAOYSA-N	508.716	3.029	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	1531170339	HVLBNQWNAXQTAL-JFLMPSFJSA-N	543.418	3.240	30	40	KGEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Br)cc1	9353498	PVFNOVVCNIYXPN-NHFXJNLRSA-N	516.348	3.111	30	40	KGEB	
CN/C(=N/N(C)C)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\N(C)C)NC)cc3)cc2)cc1	17822205	MHSAZKXSFSEZAX-UHFFFAOYSA-N	514.634	3.076	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042801	CSYMJFYBBQBQEG-ZDZYTSRMSA-N	747.564	3.264	30	40	KGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409296385	QUWMGTXZAGWVGV-UHFFFAOYSA-N	572.416	3.485	30	40	KGEB	
C=CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	12581631	DMVFUELXTSOGHK-UHFFFAOYSA-N	505.387	3.083	30	40	KGEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24147486	ZNSGRCQKOOQTQT-SSEXGKCCSA-N	533.625	3.297	30	40	KGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1	102560709	SWSMBDKDXFMAEQ-WOOAAIBNSA-N	520.332	3.003	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408927801	YAEILJFBNAPZIO-CBYYHRJHSA-N	674.513	3.441	30	40	KGEB	
CCOCCN(CCOCC)C(=O)c1csc(Nc2cc(C3CCN(CC#N)CC3)nc(C)n2)n1	585294152	OVLMNOSHRXPHCJ-UHFFFAOYSA-N	501.657	3.203	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(N5CCOCC5)o4)c(=O)n32)cc1OCC	101310688	VBYMZYJCSLNVDI-WTDOPDLHSA-N	579.675	3.191	30	40	KGEB	
CC(=O)O[C@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O	257198469	ACPAJGMMTDTAEW-HTECTYBXSA-N	615.720	3.245	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	8892617	PJDMOQIWSVIHCL-NPJIAGGLSA-N	508.571	3.023	30	40	KGEB	
COCCCn1/c(=N/C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3cccc(C)c3nc21	13510893	PVISLIQBSDHSCF-SGWCAAJKSA-N	506.360	3.369	30	40	KGEB	
O=S(=O)(c1ccc(/N=C/c2cccc(/C=N/c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cc1)N1CCOCC1	102933941	AFJJMAHKSGAGCD-VFIVCBTMSA-N	582.704	3.230	30	40	KGEB	
CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O	256011064	XJSFLOJWULLJQS-ORUYPCGNSA-N	828.006	3.013	30	40	KGEB	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1OC(C)=O	70680418	FPIVCKLVSVCJHW-DUQDKVLXSA-N	590.710	3.004	30	40	KGEB	biogenic
COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1	98005906	MTJFBVACFCUQLL-UHFFFAOYSA-N	538.557	3.198	30	40	KGEB	
C=CCNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OC)cc2)c1	103136899	LPUGDXOIEIJXAQ-UHFFFAOYSA-N	537.594	3.259	30	40	KGEB	
O=S(=O)(CC[C@H]1[C@H]2C3C4[C@@H]1[C@H]1O[C@@H]1[C@@H]4[C@H](CCS(=O)(=O)c1ccccc1)[C@@H]3[C@H]1O[C@@H]21)c1ccccc1	104290877	RDAHWXUZEXQKRR-JZWBMROZSA-N	526.676	3.233	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408835156	WKVYKEOQWITHIO-WLGHQHAYSA-N	503.580	3.018	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(C(=O)OC)c2)c1C	408948807	KWVRCQIUPHPCCB-OCXLSZSESA-N	619.675	3.401	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c1C	9271559	VITBVRCLYJATSX-IBGZPJMESA-N	504.381	3.321	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1	70692247	LJDZMIKZXAGKFP-SMIVNWEASA-N	595.689	3.055	30	40	KGEB	biogenic
COc1c([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)cc2c(c1OC)OCO2	100255302	MXYONKPMIYKKHD-NRFANRHFSA-N	535.509	3.026	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408911431	ZIPYCVRZCGPZJR-OWXSRONMSA-N	563.632	3.117	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)cc(I)c1O	408953707	OWTROAZKXSAVKF-HFAWVOQKSA-N	644.850	3.171	30	40	KGEB	
CCOC(=O)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1	409161027	SOQVZEGAMWBZJN-NYWCVASISA-N	509.584	3.335	30	40	KGEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(N)=O	409290685	AHZWMTYVSANMBC-UHFFFAOYSA-N	538.196	3.375	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@@H](C)C(=O)NCc2cc(=O)n(C)c(=O)n2C)c2ccc(SC)cc2)C(=O)C[C@H]1C	1547138910	HYXXCVUGKSLVRX-LNQWEKFOSA-N	755.246	3.206	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C([C@H](CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3O)c3ccc(SC)cc3)=C(O)C[C@H]1C)C2=O	1547206006	ZQJIRJBNFKGQCC-IOAJOUIJSA-N	666.170	3.262	30	40	KGEB	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2	1857775736	RAFHKEAPVIWLJC-LIMMLGBVSA-N	753.798	3.174	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c1C	9041492	YZTXEXVWWOKDGO-XMMPIXPASA-N	525.602	3.117	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(OC)cc1	9412603	IZJUSASKKRAJRB-QHCPKHFHSA-N	514.600	3.095	30	40	KGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	20391923	CTLAYOMMZOBLHV-LJAQVGFWSA-N	513.550	3.030	30	40	KGEB	
NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)/C1=N\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	66136587	DGNZOLSSXQZRDY-DICXZTSXSA-N	539.792	3.325	30	40	KGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1	101072365	JSRZJKIFJVSIIE-HFEWCJDKSA-N	525.403	3.159	30	40	KGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Br)c1	102895292	OTNNOZHZMUGZSK-JBCNATCCSA-N	550.475	3.073	30	40	KGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	409181802	FGIWKHUQVMQCON-UHFFFAOYSA-N	509.584	3.454	30	40	KGEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br	409409712	WNVJBPOCRXQFKQ-TZHPCZLDSA-N	556.207	3.302	30	40	KGEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1	4212887	TWQWRHIQRAZHPR-XNXCGYEVSA-N	576.639	3.007	30	40	KGEB	biogenic,in-man
COC(=O)c1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	8816976	PZSBAFQWQSAPBQ-XMMPIXPASA-N	502.571	3.497	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)c(OC)c1	38140090	WTMOURVFNXYYAB-XMMPIXPASA-N	544.626	3.190	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1C	102928823	OKKFPEFYSRVHBG-NXLSWJSLSA-N	510.587	3.165	30	40	KGEB	
CCCCN1C(=O)[C@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	102627636	DNXZWSFFMAROKN-CEVFREEXSA-N	518.566	3.359	30	40	KGEB	
CCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	102961209	PEGNXSAPICOOSO-MONKAWABSA-N	516.645	3.078	30	40	KGEB	
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOS(=O)(=O)c1ccc(I)cc1	226855321	JPHGHSZZDHKXHB-UHFFFAOYSA-N	552.302	3.354	30	40	KGEB	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N/N=C2\CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@@H]2O8)CC[C@@]3(O)[C@H]1C5	242390307	AJPSBXJNFJCCBI-WCOWOJAESA-N	650.776	3.275	30	40	KGEB	in-vitro
COc1cccc(OCCOc2cccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)c2)c1	408972276	QOOWNTIDBWGJTL-XHLNEMQHSA-N	534.617	3.062	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037433	NOKONUDWUJCJIN-YIECNSLDSA-N	614.680	3.227	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(C)o1)C2=O	824567126	NNWWWHIBVUSVGX-IHHQDRDUSA-N	567.982	3.091	30	40	KGEB	biogenic
O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3165616	CHMIYZWMCQTWFA-VYIQYICTSA-N	541.427	3.315	30	40	KGEB	
COc1cc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	102878953	CONRYZSNKQLXIJ-SBXHHDGASA-N	552.580	3.221	30	40	KGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	8826828	ZDRKUMZIVVSJQA-RUZDIDTESA-N	510.587	3.402	30	40	KGEB	
O=[N+]([O-])c1ccc(O)c(/C=N\Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)c1	14921335	IVPGMXMFNWTOEX-UUYOSTAYSA-N	515.328	3.274	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	32634459	GPLKCVRXWFRPGQ-NPYFJVEWSA-N	529.684	3.420	30	40	KGEB	
O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(I)c(O)c(I)c1	226695001	IAAJMWNGHISLOM-ZUBQWOOGSA-N	548.118	3.133	30	40	KGEB	
C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OC)c1OCC	408943371	FMSAQTANZGDGMS-CQEDHVPFSA-N	582.654	3.343	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Cl)c1	409302111	DCRQHOLHQCDTBJ-UHFFFAOYSA-N	533.810	3.495	30	40	KGEB	
CC(=O)O[C@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O	257198470	ACPAJGMMTDTAEW-ILVUKBEASA-N	615.720	3.245	30	40	KGEB	
CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CCC/C=C/[C@H](CO)C[C@@H](C)[C@H](C)O	1772591035	BTOPPECNQOULOW-XVLKDWCPSA-N	589.855	3.350	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	8791980	IJZDOQVNDUAEQV-XJGNBVSASA-N	506.665	3.141	30	40	KGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O	12659226	PPECFUNMFLWSTN-MIKIDBRWSA-N	501.620	3.257	30	40	KGEB	
COc1ccc(/C=N/N(CCOC(=O)c2cccc([N+](=O)[O-])c2)C2=NS(=O)(=O)c3ccccc32)cc1	59417239	CNCSVHRPALBKCK-PCLIKHOPSA-N	508.512	3.245	30	40	KGEB	
COc1cc([C@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O	18198284	HZNAEIHVUVBCQG-IPQOISQHSA-N	523.502	3.342	30	40	KGEB	
Cc1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c(Br)c1	100111930	GVVPPGVSLIBOAE-MFKUBSTISA-N	528.411	3.322	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OC(C)=O)c(OCC)c1	408947330	JAGOYHGUVBIXSI-FQTPHSNDSA-N	649.495	3.294	30	40	KGEB	
CCCCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1	408950826	MRBWJLCXOXPKGR-FWMHORCBSA-N	540.617	3.386	30	40	KGEB	
C#CCOc1c(I)cc(I)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408952318	NYMFOSYDYGBQEH-RXKYXHDOSA-N	774.350	3.428	30	40	KGEB	
CCOc1cc(Br)c(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408953694	OWPPBSNWZVUXOK-ULGMLVIGSA-N	621.485	3.377	30	40	KGEB	
COc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(I)c1OCc1ccc(C)cc1	409206623	YRJHRSHJHKIYAX-RHANQZHGSA-N	645.502	3.491	30	40	KGEB	
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C\c2ccc(OC)c(OC)c2)c(=O)n1-c1ccccc1	2212846	ZYDNWNHLHIHVRO-HKYRICNOSA-N	513.575	3.067	30	40	KGEB	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CON=C1C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	252679627	PJDZVGORNGZUSW-ATAWEGFHSA-N	554.688	3.266	30	40	KGEB	biogenic
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OC(=O)c2ccc(OC)cc2)cc1	408953088	ONEXIHYEWQNIMD-XYRURYQLSA-N	618.643	3.435	30	40	KGEB	
C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1O	408959107	YHSTXHBKIFCPCA-ZSCWCSKLSA-N	568.627	3.040	30	40	KGEB	
Fc1ccc(COc2ccc(Br)cc2/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	100415500	CTCWXLCNKHGLMN-LQKURTRISA-N	572.439	3.471	30	40	KGEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1I	408903049	OKQYPRJKESSPGT-YRNVUSSQSA-N	533.185	3.431	30	40	KGEB	
O=C(O)COc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	409103279	XSBZIKKCEXGDHE-NGYBGAFCSA-N	521.065	3.266	30	40	KGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccc(OC)cc2)CC1	8766631	GXDAUPOYOXZUKP-JOCHJYFZSA-N	501.587	3.384	30	40	KGEB	
O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)c1	100475870	NMRRKXMJJKWUSD-NHFJDJAPSA-N	543.646	3.193	30	40	KGEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309859	CLUPYAVQTZMIAL-IAMRLONOSA-N	533.716	3.408	30	40	KGEB	
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1S/C(=N/c2ccccc2C)N(CCN2CCOCC2)C1=O	102961008	FLERNQRCOAGNTQ-SIHNDCSESA-N	527.603	3.204	30	40	KGEB	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC	521205777	JTSDBFGMPLKDCD-QNILCPDHSA-N	869.147	3.341	30	40	KGEB	
Cc1c(/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N	2245901	PACWRKPMCJZWKP-ODLFYWEKSA-N	501.033	3.457	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32634967	ZIBBVASXPMXTNI-AFSIVLORSA-N	507.556	3.222	30	40	KGEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(CCCN3CCOCC3)C2=O)c([N+](=O)[O-])c1	102962198	JBWWTIBLDRRWNA-VQAHOFKPSA-N	527.603	3.286	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(N(CC)CC)cc1OC	408941822	DCESWILZAPAIJZ-XQGAZVOYSA-N	569.659	3.062	30	40	KGEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)c(C(=O)O)c1OC	2200619	KTCBRFIAUWXXAX-MQEPLNOPSA-N	535.376	3.115	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2\SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC	8396342	ZBWQQYOEKQUQDG-ADVUTCEVSA-N	503.314	3.462	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	408924137	QJNSBEGLHLMRQZ-QKSFETHESA-N	502.592	3.207	30	40	KGEB	
CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=S)Nc5cccc(C#N)c5)CO[C@H]34)n2)cc1	5398215	NHVVZUMTFOWGFQ-CJRSTVEYSA-N	501.616	3.015	30	40	KGEB	biogenic,in-vitro
C=CCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	20391919	CTLAYOMMZOBLHV-GDLZYMKVSA-N	513.550	3.030	30	40	KGEB	
CCOC(=O)[C@H]1CCCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4[C@@H]2CCC[C@H](C)[C@@H]2C)C1	37197383	DTDWXPNNZDAXHI-IUVQAAGXSA-N	505.623	3.159	30	40	KGEB	
COc1cccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	101162763	MBWPGJKBXLYOPR-JOCHJYFZSA-N	531.403	3.464	30	40	KGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408948578	KSSCGQJFOYINRO-CTEWCKCRSA-N	649.097	3.201	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(N(C)C)c(Br)c1	408953821	PEKUSOUZLAVKKO-IYYUSKDXSA-N	590.475	3.036	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC#N)cc4)c(=O)n32)cc1	409029907	CXFARJUISZQUGR-ZMIGGIFCSA-N	517.607	3.488	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409039237	WSEUFRDZWKQBGD-IVNHJSRESA-N	502.592	3.209	30	40	KGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32507586	RFLRKUFMWVQKJB-VXOYVHGRSA-N	500.520	3.438	30	40	KGEB	
C=CCn1c(=O)[nH]c(O)c(C(=O)/C=C/c2c(CCN(C)C(=O)c3ccccc3Cl)cc3c(c2OC)OCO3)c1=O	97968417	NNXKOYZTPNOULY-MDZDMXLPSA-N	567.982	3.030	30	40	KGEB	
CCCCOC(=O)[C@H]1C[C@@H]2O[C@H]2C[C@@H]1C(=O)OCCCCOC(=O)[C@@H]1C[C@H]2O[C@H]2C[C@@H]1C(=O)OCCCC	100317890	DISLGZFUTHZWBU-NQQYONMLSA-N	538.634	3.127	30	40	KGEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H](CC(=O)O)c1ccccc1	118920424	VHXRBFDBXXELMF-BSOKZCHNSA-N	621.727	3.263	30	40	KGEB	
C#CCOc1c(I)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408955806	QVSICNGKMDMNLE-LZSVTYFGSA-N	692.507	3.222	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030557	DWNSWKSPBLYWOZ-ZDZYTSRMSA-N	700.564	3.422	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3O)[C@]23C(=O)N2C(=C3C(N)=O)[C@@]3(C=C(C)C(=O)C=C3C)CC2(C)C)cc1	604403953	FOLXTYCHBRLBCX-SZAHLOSFSA-N	609.635	3.407	30	40	KGEB	biogenic
O=C(CN1C(C(=O)c2ccccc2)=C(N2CCOCC2)c2ccccc2S1(=O)=O)c1ccc([N+](=O)[O-])cc1	716099	HVIGGFNBEFAOTG-UHFFFAOYSA-N	533.562	3.366	30	40	KGEB	
COc1cc([C@@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O	18198286	HZNAEIHVUVBCQG-AMXDTQDGSA-N	523.502	3.342	30	40	KGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1	20065991	PBSNZOLOVOABHP-HXUWFJFHSA-N	516.348	3.268	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c2c1OCO2	100254580	KZNRFJFFBPOHSZ-NRFANRHFSA-N	535.509	3.026	30	40	KGEB	
CCOc1ccc(Cl)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408946833	IQLCPLURTSZGST-VTYABZDSSA-N	547.008	3.259	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)c1C	9122181	WLSSYNPWKJJAJT-XMMPIXPASA-N	525.602	3.117	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	9185855	XOILPAREYZROCZ-XSZPGNIMSA-N	519.623	3.048	30	40	KGEB	
COc1cc([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O	18198288	HZNAEIHVUVBCQG-YTEVENLXSA-N	523.502	3.342	30	40	KGEB	
C=CCc1ccc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(OC)c1	19901374	AIJVNNSSUNLVQQ-XMMPIXPASA-N	529.637	3.230	30	40	KGEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1	20065993	PBSNZOLOVOABHP-FQEVSTJZSA-N	516.348	3.268	30	40	KGEB	
COC(=O)[C@H]1C[C@@H](O)CN1C(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	35361443	IZJKGRBRKWWWLE-UUJXFEPJSA-N	515.647	3.345	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(O)c(OC)c4)c(=O)n32)cc1OCC	101310644	HJASDCVSUJMIFZ-GVMLUORFSA-N	550.633	3.476	30	40	KGEB	
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N(C)C)C1	103764004	VPJHKEUBESNTPJ-CVLFLDGLSA-N	575.648	3.284	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1ccc3c(c1)OCO3)C2=O	604404957	MRYCWJLVEASATH-CODKEZOGSA-N	536.928	3.222	30	40	KGEB	biogenic
O=C1C(=NNc2ccccc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c21	1083071759	JTLZZMCBJJNFAR-UHFFFAOYSA-N	571.380	3.062	30	40	KGEB	
CCOc1cc(/C=C2\S/C(=N/c3ccc(C#N)cc3)NC2=O)c(Br)cc1OCC(N)=O	13915150	QYGTXMHWVQTXDG-LSCVHKIXSA-N	501.362	3.475	30	40	KGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319395	TUPHRMRQAVQINI-HOVHKQMYSA-N	524.709	3.357	30	40	KGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(OC)cc1	102561441	SCRQSAKAOZZBOV-SBXHHDGASA-N	528.627	3.328	30	40	KGEB	
CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(Br)cc2)o1	408878144	WXRUOGUFTYTFST-WOJGMQOQSA-N	517.332	3.099	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(NC)c(I)c1	408958975	XQJBIXOICNZEPI-JHUQMDPVSA-N	749.344	3.458	30	40	KGEB	
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1	2332242387	LWPDEEMGZATEMB-BUBUSRAVSA-N	734.924	3.051	30	40	KGEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccc(OC)c(OC)c2)CC1	12311661	GNTDBMVGTDLAJU-NRFANRHFSA-N	531.613	3.393	30	40	KGEB	
NC(=O)Cn1cc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)c2ccccc21	409384434	BTDGSDXDNNZMSQ-FKMRTPQPSA-N	503.628	3.453	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(O)c1	27987984	SJMPJPQZKVZWOT-QHCPKHFHSA-N	514.600	3.182	30	40	KGEB	
Cc1ccc(S(=O)(=O)NN=C2[C@H]3C=C[C@@H]4C(=NNS(=O)(=O)c5ccc(C)cc5)[C@@H]5C=C[C@H]2C5C34)cc1	45071125	PFYGTCNJIUSWIY-KWQKOSMLSA-N	522.652	3.136	30	40	KGEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c1	59418527	QGKDMJCTLWRBDE-PBMMVTTKSA-N	503.624	3.429	30	40	KGEB	
COc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102502829	ORETYQPZSMNGAR-CZNAVJSXSA-N	516.598	3.333	30	40	KGEB	
Cc1ccc(N=c2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)[nH]c(N3CCOCC3)n2)c(Br)c1	408720822	DUUCLJHGYMASLY-YDZHTSKRSA-N	513.356	3.299	30	40	KGEB	
COC(=O)[C@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409408485	XYKMWGNKLPQSOP-UKXMPADASA-N	526.181	3.293	30	40	KGEB	
CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(Cl)c1OC(=O)c1ccc(OC)cc1	13940448	BZFPBORMLJPUFE-PKOLSWDWSA-N	505.936	3.363	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1	34856693	UYGAZPPEHWFLQS-XFPJRNFQSA-N	519.616	3.319	30	40	KGEB	
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O	70669807	OQFQIRJFROWFPR-NWNJXKQYSA-N	587.710	3.329	30	40	KGEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	102823111	OHNWNALKMQIPFK-IUKMQXEJSA-N	557.628	3.017	30	40	KGEB	
O=C(C/N=C(/CN(c1ccccc1)c1ccccc1)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCNCC1	104301907	DIINZOMFOFSCAM-COOPMVRXSA-N	563.527	3.459	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	408941231	CNNWLXQHTWGJDQ-DJCCFMDRSA-N	579.566	3.375	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC#N)c(OCC)c1	408941328	CURWJKJNUKRTFH-CJKHVQTFSA-N	602.044	3.162	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408943132	FEGCJMCKLMNXAL-RGDPDCODSA-N	822.391	3.358	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1I	409241218	SDQUWGUVWRDCNA-UKTHLTGXSA-N	536.107	3.211	30	40	KGEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	409408752	ZFRSOTULAZRYOH-UHFFFAOYSA-N	528.565	3.201	30	40	KGEB	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC	613824034	JTSDBFGMPLKDCD-BRUQGGEKSA-N	869.147	3.341	30	40	KGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C(C)C)cc1	9357251	UEPWYTUWWIFRGX-XMMPIXPASA-N	528.627	3.056	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccc(O)c4)c(=O)n32)cc1OCC	17145845	QINQCDUEMVKKCG-XSZPGNIMSA-N	520.607	3.467	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2	59418463	XKISCRYUVWDWHV-ZDQFFALBSA-N	520.607	3.380	30	40	KGEB	
CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1-c1ccccc1	5956349	JQODQEJNUFACEM-BXRWZWRSSA-N	557.024	3.226	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)NC1=S	408901493	FZNRTEXZPOHJIF-MHWRWJLKSA-N	577.400	3.130	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32634656	PHHUPXWAKQPGEF-LZCHNDSPSA-N	507.556	3.222	30	40	KGEB	
COC(=O)[C@@H](Cc1c[nH]cn1)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	70692348	PJPCYEHVXAIXOO-AKPRZWKVSA-N	512.651	3.306	30	40	KGEB	biogenic
C[C@]12CC[C@@H](OC(=O)C[N+](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](C(=O)C[N+](C)(C)C)C[C@@]12O	118921671	URSFWTKYUPPADT-WJDIFRSOSA-N	574.803	3.363	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(C)cc1	408824262	HQDXMVRERHTJSH-RNHBDSLOSA-N	503.580	3.018	30	40	KGEB	
CCCCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408941937	DEHIWDXYENXJSK-PSTCCKRPSA-N	570.643	3.395	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(OC)ccc2ccccc12	408942032	DHIIPGJQRIWDCD-GCFPKEOMSA-N	548.596	3.369	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408946502	YQGFUTSEHMZCMB-QKSFETHESA-N	517.607	3.488	30	40	KGEB	
C=CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408957890	ULGHINJWNLQVMK-XQGAZVOYSA-N	568.627	3.171	30	40	KGEB	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O[C@@H]1C(=O)[C@]2(CC=C(C)C)O[C@@H]2[C@@H]2O[C@H](C(C)(C)O)C[C@]12O	1772591565	FRVDGQOHPLJZGC-GDJLPSHDSA-N	642.654	3.255	30	40	KGEB	
CCN1C(C(=O)c2ccccc2)=C(OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2S1(=O)=O	1405748	OZLHPCXSDOVNRE-UHFFFAOYSA-N	516.531	3.102	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2nc(N)n[nH]2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547208862	QQTICRJZDYBDOC-ZLLLFYEHSA-N	626.022	3.011	30	40	KGEB	biogenic
COc1cc([C@H](CC(=O)N[C@@H]2C=CS(=O)(=O)C2)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1615246973	KXYINTCTRXXFTC-JQWWUZMSSA-N	648.086	3.407	30	40	KGEB	biogenic
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(=O)NCCN3CCOCC3)n(-c3ccccc3F)c2=O)cc1	97981931	AQVRUEMCTGVYOG-BWOQEHCCSA-N	634.737	3.151	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(CC)c2ccccc23)cc1C	98047967	YMMWBZMHCDXXRX-HKBQPEDESA-N	545.636	3.381	30	40	KGEB	
CN(C)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101300273	QMYLBPXPSUQCGJ-KHALBCJQSA-N	558.726	3.490	30	40	KGEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=N)N[N+](=O)[O-])c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C	263612268	XZUJUQYPGXAKFF-IXSFHJCKSA-N	826.857	3.394	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC(=O)OC)c(Br)c1	408957398	SWMAVGQFZWQTHE-DNBJFUAZSA-N	669.913	3.175	30	40	KGEB	
CCOC(=O)COc1cc(Br)c(/C=N/Nc2nc(OC)nc(N3CCCCC3)n2)cc1OCC	103785847	QCFBIUNFUXPUMK-ZMOGYAJESA-N	537.415	3.420	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	408803176	MAWSXCSEDGTICV-MHWRWJLKSA-N	532.290	3.074	30	40	KGEB	
Cc1ccc2nc([C@H](C#N)C(=O)c3nc(N4CCN(Cc5ccccc5)CC4)ncc3Cl)[nH]c(=O)c2c1	25326626	NRUQRABYIKTSKB-HXUWFJFHSA-N	513.989	3.487	30	40	KGEB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)CC1	38139090	JLGDBQQJYYMKDF-UHFFFAOYSA-N	559.714	3.494	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1OC	101312295	GJMDOELJPNVKIO-JFHYSVCESA-N	525.446	3.310	30	40	KGEB	
COc1cc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc(OC)c1OC	102472624	NLWUWRBVKUTJEF-KRUMMXJUSA-N	501.543	3.252	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cccc(O)c1)C2=O	604404672	QISYPVWJLAABFW-RPOQTDPKSA-N	508.918	3.199	30	40	KGEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1ccc(O)cc1)C2=O	604405336	ZHRDKQXWUNUEDT-RPOQTDPKSA-N	508.918	3.199	30	40	KGEB	biogenic
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(N)=O	1531292249	JMXUTSUBCUHDLX-IETDBYTCSA-N	500.397	3.485	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(CC)c2ccccc23)cc1	24147877	RICSEQDAVQBVEB-PMERELPUSA-N	531.609	3.073	30	40	KGEB	
C=C1C(=O)[C@]23[C@H](OC(C)=O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@]1(OC(C)=O)[C@@H]3OC(C)=O	100359612	YOYFIXDRWBRSOW-FFQJAWIJSA-N	576.639	3.007	30	40	KGEB	
CCOc1cc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC	100937383	TZAZDQFIFVSCBY-VINLCLMBSA-N	549.465	3.103	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1OC	101312297	GJMDOELJPNVKIO-PTOKGBLOSA-N	525.446	3.310	30	40	KGEB	
CC/N=C1/S/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C(=O)N1CC	408930629	ZSDGGQLDDOEDMJ-QECFJDBTSA-N	504.346	3.164	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409388174	KQYSNMSPNSSPEU-UGUGFTGJSA-N	594.487	3.472	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cccc(OC)c1OC)C2=O	524729751	IATHJQOOEVYOKX-PPPMQJFDSA-N	624.046	3.206	30	40	KGEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1774798	QOVDNKQFMHKURJ-ORDRXGECSA-N	571.655	3.407	30	40	KGEB	
O=C1Nc2ccccc2/C1=N/N=C(\NC[C@@H]1CCCO1)SCCCCN1C(=O)c2ccccc2C1=O	13128618	MVGBBUQECXOLFB-KRWDZBQOSA-N	505.600	3.277	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	32507718	BVCKACAHFGCYKD-DYEHFMOHSA-N	511.021	3.210	30	40	KGEB	
COc1cc2c(cc1OC)C(C[C@H]1CN(S(=O)(=O)c3cccc(C#N)c3)CC[C@H]1CC(=O)O)=NCC2	49590433	JOOIIHRRTWXENP-ICSRJNTNSA-N	511.600	3.112	30	40	KGEB	biogenic,in-vitro
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1OCC	97964112	JIDVLQJILQBICR-LWUPDDLQSA-N	548.617	3.460	30	40	KGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(N)=O	409306468	QENRHRCDHNVPRS-UHFFFAOYSA-N	502.325	3.111	30	40	KGEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccc(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21	13627014	NVTNLJZKLBFXCY-LZYPDUGYSA-N	509.653	3.390	30	40	KGEB	
CCN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	20358322	WBOIHGJFTJGZAG-LJAQVGFWSA-N	515.566	3.254	30	40	KGEB	
O=C(C[C@H]1S/C(=N/N=C/c2cccc(Cl)c2)NC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	59222141	YLKZJIIRTICJEH-PXMCARDJSA-N	534.063	3.465	30	40	KGEB	
COC(=O)CCNC1=C2NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	245240045	KCHFEPWTGHIDQO-GGHIIEEOSA-N	796.867	3.111	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	408594835	CKPXGTXHGQZVLS-MRXNPFEDSA-N	509.588	3.481	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(O)c(Br)c1	408958476	VXVLNTFXFBEJMV-HYZBOETOSA-N	597.850	3.329	30	40	KGEB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(Br)c3)c(=O)n21	408973300	YFQBYWVFMUWVGC-ZMIGGIFCSA-N	642.528	3.497	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409039147	QPEQWZMVICHZSS-SJJVXOANSA-N	547.633	3.496	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	97968364	FQCXJUXTHKVYTR-MHZLTWQESA-N	550.608	3.332	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316931	ANVRWMNTMHJMGT-CWEVOKTGSA-N	527.974	3.485	30	40	KGEB	
O=[N+]([O-])c1cccc(/C=N\CCN2CCN(CC/N=C\c3cccc([N+](=O)[O-])c3O)C2c2cccc([N+](=O)[O-])c2O)c1O	104094049	XGIUKPGAMWNKBH-QRMZFMMFSA-N	593.553	3.382	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC)c(I)c2)C(=O)NC1=S	408902836	LYFYGBZXBYSGPG-UXBLZVDNSA-N	521.174	3.265	30	40	KGEB	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	675082203	JTSDBFGMPLKDCD-SYVOISBKSA-N	869.147	3.341	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409289754	HZIUIILWUSXKHN-UHFFFAOYSA-N	578.807	3.403	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21	100722108	SEELTSUTVZZQTE-UYUFHXMSSA-N	625.659	3.140	30	40	KGEB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)cc(I)c2OCc2ccccc2C#N)C1=O	408549788	ZAWSSZQGUQKRKV-REZTVBANSA-N	643.175	3.412	30	40	KGEB	
C=CCn1c(=O)cc(C(=O)Nc2ccc(C(=O)OC)cc2)s/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	100155432	HNBKJFGUQCULPE-OHYPFYFLSA-N	531.594	3.165	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311112	BNLMRDGTYFWMEQ-CWEVOKTGSA-N	527.974	3.485	30	40	KGEB	
CC1(C)C[C@H]([C@@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1	118919088	MEUGPRHUNMHHIM-OFPVOHHCSA-N	643.774	3.053	30	40	KGEB	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)[C@@H](C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C3C(C)C)[C@H](C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C2C(C)C	150341395	OIORHSUREQPUOV-HDICACEKSA-N	738.706	3.149	30	40	KGEB	biogenic,in-vitro
COc1ccc(C(OC[C@@]23CO[C@H]([C@H](n4cnc5c(=O)[nH]c(/N=C/N(C)C)nc54)O2)[C@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1	150386764	GHGCTOJSLHYKAF-RLUJPYEASA-N	652.708	3.394	30	40	KGEB	
O=C(Oc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1)c1ccc([N+](=O)[O-])cc1	408723902	ACVATZFTRCWDGO-OVVQPSECSA-N	532.561	3.272	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1	408958822	WUXXXLYAPHBGFB-MQSIPVOJSA-N	609.592	3.384	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036456	RLAZKURAQCJUEH-SFKHYTNKSA-N	635.695	3.050	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409387427	IPCOCQWMBDHRCP-AYWGPLOBSA-N	594.487	3.472	30	40	KGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1	8892474	YCKZVTDBXYTOAS-RUZDIDTESA-N	510.587	3.403	30	40	KGEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	16740967	MEEUCHHRFWYFCH-DLROOJHCSA-N	504.430	3.190	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c3c(c2OC)OCO3)cc1OC	100255315	UUTWZHZCSXKOPB-JOCHJYFZSA-N	551.552	3.315	30	40	KGEB	
CCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	102961179	SDTJTZPTRKISJG-BPMVYWJCSA-N	534.635	3.217	30	40	KGEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)O)c(I)c1	408793628	FRMZGLCBYPPXKZ-LJQANCHMSA-N	531.302	3.496	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C(=O)NC1=S	408901429	FDKIHGZTEWQOEZ-LFIBNONCSA-N	500.374	3.279	30	40	KGEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cccc1OC	409034761	OJDPYPYDVPRPKQ-GKKFRVOYSA-N	622.696	3.322	30	40	KGEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3OCC(N)=O)cc12	409290554	UJHVSNLOXLJDGB-UHFFFAOYSA-N	513.466	3.473	30	40	KGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	1531180258	QUWMGTXZAGWVGV-VYYCAZPPSA-N	572.416	3.485	30	40	KGEB	
O=C(C[C@H]1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1	97982140	KHGYUHMXFVKVSD-POLAUDGCSA-N	597.694	3.445	30	40	KGEB	
COCCn1c(=O)/c(=C\c2ccc(-c3ccccc3C(=O)OC)o2)s/c1=C(\C#N)C(=O)Nc1cccc(C)c1	102963127	TYPRQWLSPIKECH-QUTFRIDHSA-N	543.601	3.053	30	40	KGEB	
C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCC	408946349	IORBBVOSDRUOCT-XQGAZVOYSA-N	552.628	3.334	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)cc(Br)c1O	408952873	OFBQKJILRRJJAT-GSFXBFHASA-N	642.301	3.438	30	40	KGEB	
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(I)c1OCC	409043615	SDSIZYVEBIDEKU-HCHPOVERSA-N	506.340	3.476	30	40	KGEB	
CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2	1857775737	RAFHKEAPVIWLJC-NOCRHUHSSA-N	753.798	3.174	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1	408949438	LNINRTNKDUJLRA-UXMLRALGSA-N	595.565	3.081	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC	8441435	QRPPQTRHDSWEFR-HXOBKFHXSA-N	511.527	3.241	30	40	KGEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)ccc3C2=O)cc1OC	12885141	ZOLBWQPEZBEHMV-CLVGQAISSA-N	519.506	3.217	30	40	KGEB	biogenic
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(OCC(=O)O)c(OC)c4)c(=O)n32)cc1	408851931	BSYYKEYBOADFEB-WDONWYDGSA-N	690.512	3.440	30	40	KGEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccc(Br)cc23)C1=O	409122943	COLVCRCAAUZLIL-SCPBCGJWSA-N	502.390	3.369	30	40	KGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)OC(C)C	409402471	FHVMSHUELCJDIW-HZVDNRATSA-N	552.365	3.161	30	40	KGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	35877257	YBMWRHSFQAMSQZ-ZSSDLHNXSA-N	508.365	3.339	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	38140024	ZYGJKVSJOLBLBB-SANMLTNESA-N	538.597	3.166	30	40	KGEB	
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101308055	VUXGZNZAIOVORU-OBQPKHBVSA-N	525.004	3.143	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C	102520042	SDFLFVSHVQQACN-COUQNMRISA-N	543.617	3.207	30	40	KGEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c1	408831093	PLVGJXHZGQPNMU-IVNHJSRESA-N	502.592	3.209	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409301115	ZQYLITIBGIGMAR-UHFFFAOYSA-N	564.234	3.350	30	40	KGEB	
COC1(OC)[C@]2(Br)C(Br)=C(Br)[C@@]1(Br)[C@H]1C(=O)C=CC(=O)[C@H]12	4973209	KBKYGVGZDFGKGC-ZTCHHREXSA-N	549.835	3.212	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042799	CSYMJFYBBQBQEG-CJIXEESDSA-N	747.564	3.264	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1cc(Br)ccc1O	9235968	TWKSDTZPQZGRQO-UHFFFAOYSA-N	501.366	3.500	30	40	KGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Br)c1	53319109	YBRPTKOXQIJIIM-OAQYLSRUSA-N	550.475	3.229	30	40	KGEB	
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)NCCCCCC(=O)ON1C(=O)CCC1=O	79221663	LDRRYZVTAASSIG-CGILUNGVSA-N	656.773	3.426	30	40	KGEB	biogenic
COc1ccccc1NC(=O)/C(=N/Nc1cccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1)C(C)=O	97982643	ZVFBMINNEYWYCJ-GKPLWNPISA-N	576.635	3.289	30	40	KGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408948575	KSSCGQJFOYINRO-AHAKOZCPSA-N	649.097	3.201	30	40	KGEB	
CCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	16035330	PEGNXSAPICOOSO-LRJXLTTPSA-N	516.645	3.078	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c(O)c1	20309549	OICGPQPGFHQXSS-NRFANRHFSA-N	517.376	3.074	30	40	KGEB	
COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2)c1	22827127	AGMBLDROBTUITG-ZDPPFTNDSA-N	503.577	3.236	30	40	KGEB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=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	79221034	CVIXFRCVGLXZPR-CQMAJTCISA-N	662.780	3.495	30	40	KGEB	biogenic
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O	118922251	FPIVCKLVSVCJHW-BRACFVDPSA-N	590.710	3.004	30	40	KGEB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccccc1C#N	408592695	NKJRSKZDRJDRJM-CAOOACKPSA-N	500.305	3.276	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	669642	ZWFSTWASODWNQD-YMSBRDKKSA-N	520.607	3.250	30	40	KGEB	
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@H](O)C[C@@]12C	257517930	PYBFXJMIKJNNAJ-LVDFBVEXSA-N	616.792	3.092	30	40	KGEB	biogenic,in-vitro
C/N=C1/S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C(=O)N1C	408928510	CCWDNVINAUEFEM-BQNMVJBKSA-N	511.135	3.049	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	575628047	VNFHFOIVRGNPPS-ATQWRGASSA-N	554.548	3.045	30	40	KGEB	
CCOC(=O)/C(C#N)=c1/s/c(=C\c2c(-c3ccccc3)nc3sc(C)nn23)c(=O)n1-c1ccccc1	3766852	LAFCVUKWURPGBN-YIHBBQGESA-N	513.604	3.045	30	40	KGEB	
Cc1noc(C)c1S(=O)(=O)N1CCCN([C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)CC1	12700432	BAOKMCZEUSOERW-MRXNPFEDSA-N	505.666	3.217	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20310347	AFBMZBLXDMKOLY-QHCPKHFHSA-N	516.978	3.363	30	40	KGEB	
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)c(OC)c1	22827139	HFJANMDMQRXKCD-ZXTIZPPASA-N	503.577	3.236	30	40	KGEB	
CCCCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1	103011672	KCTBPHHYESJCDU-NHPCEFOQSA-N	544.597	3.084	30	40	KGEB	
CN(C)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	250595732	QMYLBPXPSUQCGJ-RZTJKMANSA-N	558.726	3.490	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc3cccc4c3n(c1=O)CC4)C2=O	604404804	SEMGBHQCWHBFNY-OWSVUMFQSA-N	657.079	3.060	30	40	KGEB	biogenic
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	15952860	IPPMSRRHYBBGOY-QYBDOPJKSA-N	522.598	3.328	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20264993	SAMBCWJAJKPKQM-RUZDIDTESA-N	510.587	3.403	30	40	KGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32506514	ZYNTYTKLQAWXON-ZAKLOSRSSA-N	513.410	3.441	30	40	KGEB	
O=C1CSC(N/N=C2\S[C@@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2Cc2ccco2)=N1	97981090	ZOLLKUXRPAAZGC-WUXPNXBRSA-N	522.406	3.005	30	40	KGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1O[C@H](C)C(=O)O	409362990	HZGJVROBJIORPO-SECBINFHSA-N	541.152	3.370	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21	10708950	YCFGASOONFOOPX-LCUIJRPUSA-N	548.712	3.231	30	40	KGEB	
CCOc1ccc(S(=O)(=O)N/C(=N/c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)cc1	66166332	QDJCKJXNYNHSPQ-UHFFFAOYSA-N	543.667	3.471	30	40	KGEB	
Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(=NCc2ccccc2)nc(N2CCOCC2)[nH]1	408718404	MEHPKUNSOQCDGF-DHRITJCHSA-N	563.254	3.419	30	40	KGEB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC#N)c(I)c3)C2=O)cc1	408981576	BTPMUYCGHSKXDR-WJDWOHSUSA-N	501.280	3.422	30	40	KGEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br	409347873	RGHVONCIGAAMNS-SNVBAGLBSA-N	555.179	3.458	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1C	8905480	WKNPADFRNKSFHQ-QHCPKHFHSA-N	513.566	3.248	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	32507717	BVCKACAHFGCYKD-IFGCWSJYSA-N	511.021	3.210	30	40	KGEB	
COc1ccc(C(=O)OCCN(/N=C/c2ccc([N+](=O)[O-])cc2)C2=NS(=O)(=O)c3ccccc32)cc1	59417235	RCOYKIGEPXCMJO-PCLIKHOPSA-N	508.512	3.245	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C	102931140	QSTVWBZAQHPRCN-BUANBSPESA-N	513.591	3.199	30	40	KGEB	
C=CCn1cc(/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408939180	AZNWGSXVDWHUBU-JQDFJLOASA-N	547.612	3.348	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC(=O)O)c(Br)c1	408945156	HIPVDPBSGFDLHC-JYBPRLPFSA-N	655.886	3.086	30	40	KGEB	
C#CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409398354	DCVAGUZFAPHMED-YBEGLDIGSA-N	503.305	3.332	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)N1CCOCC1	1531304597	LMVYWMBWHZEWJS-LQKURTRISA-N	556.461	3.297	30	40	KGEB	
C/C=C(\C)C(=O)O[C@H]1[C@H](C)[C@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]32)[C@@H](C)[C@@]1(OC(=O)C(C)C)C(C)C	2061000775	VILUKIURRNXUAO-JLRVZRTASA-N	532.674	3.290	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5956273	DFGKYLMAHIRMKP-AZXQFHINSA-N	588.591	3.116	30	40	KGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9363581	AOQHGSNRWZXVEC-WRHNGFHOSA-N	504.539	3.126	30	40	KGEB	
COc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	101162757	VOCOURLJFQPXBA-QFIPXVFZSA-N	531.403	3.464	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	102599982	OSKVYEJVPNDWCV-IUKMQXEJSA-N	558.603	3.393	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(OCC(=O)O)cc1)C2=O	524730431	IYKBIUYEKKFWJE-MZTWVUCYSA-N	541.940	3.301	30	40	KGEB	biogenic
C#CCOc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	524731939	PWTIBLUHVUPYDS-FWODQKMASA-N	618.042	3.201	30	40	KGEB	biogenic
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1	8400343	SLBUQXXGWBEPLO-LBKCIFGTSA-N	502.592	3.209	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccccn3c2=O)SC1=S	16735050	QXEWQRJUAZLHGR-FXBPSFAMSA-N	519.652	3.417	30	40	KGEB	
CCOc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCN1CCOCC1	16737464	LPVGIIIWXILTJE-VWLOTQADSA-N	508.571	3.157	30	40	KGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)s1	101101242	GGPBBPZRPPVKMI-GHNGSUTGSA-N	506.422	3.276	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918821	OXVOAORBHZGQNY-MDUDBMSRSA-N	555.716	3.416	30	40	KGEB	
C=C1C[C@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O[C@@H]7CC[C@@H](CC(=O)C[C@@H]8[C@H](C[C@H]9O[C@@H](CC[C@H]1O2)C[C@H](C)C9=C)O[C@H](C[C@@H](O)CN)[C@@H]8OC)O[C@H]7[C@H]6O3)[C@H]5O4	256967724	UFNVPOGXISZXJD-BELQIVSCSA-N	729.908	3.438	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(-c4nn[nH]n4)ccc3C(=O)O)C[C@H]1C)C2=O	604405155	LEXJKZSYJZUITJ-ZZDSUILFSA-N	525.905	3.154	30	40	KGEB	biogenic
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cc(Br)ccc1O	2248145	JSZWGSNVZKVAHY-JFWKYIDNSA-N	509.364	3.426	30	40	KGEB	
Cc1ccccc1OC[C@H](O)Cn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	97967737	YJPLOAQATHWVFQ-YKXWMMFFSA-N	553.417	3.005	30	40	KGEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	97980029	MWHDVTDOEUFYPE-FHTYSXSTSA-N	537.063	3.458	30	40	KGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2CC(=O)OC)cc1	100876469	AHCAYEZYEJPXHQ-BZZOAKBMSA-N	503.577	3.119	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC#N)c(OCC)c1	408941336	CURWJKJNUKRTFH-PPJBBHGOSA-N	602.044	3.162	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/N[C@H](Cc3ccccc3)c3nc[nH]n3)C(=O)C[C@H]1C)C2=O	1547139155	JLAPIZARGCKQCX-SVDYGWEVSA-N	536.972	3.425	30	40	KGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	1261539	JNJRGJYENKYROK-JOCHJYFZSA-N	531.403	3.464	30	40	KGEB	
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(OC)c(OC)c2)c(=O)n1-c1ccccc1	12273799	ZYDNWNHLHIHVRO-MVZQEFDJSA-N	513.575	3.067	30	40	KGEB	
CC[C@@H](C)NC(=O)CCC(=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	118919115	MIJFYFCMXLDURB-IACUTOKUSA-N	517.663	3.027	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(C(=O)OC)c2)c1C	408948805	KWVRCQIUPHPCCB-KJKYMQMDSA-N	619.675	3.401	30	40	KGEB	
CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408957649	UBMPYIXZYJPFAP-IRWRDOPVSA-N	638.459	3.210	30	40	KGEB	
C#CCOc1c(I)cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)cc1I	409338497	KXUHENLMJHGVJG-ONEGZZNKSA-N	565.061	3.188	30	40	KGEB	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	97975669	ZOLQDWANVNOXBK-AERDXXICSA-N	805.874	3.468	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1C	102928825	OKKFPEFYSRVHBG-SBXHHDGASA-N	510.587	3.165	30	40	KGEB	
C=CCOc1c(/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(I)cc1OC	408958498	WBBVDZZKZYBYHK-FZBVERTKSA-N	680.496	3.385	30	40	KGEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409287088	SEOMTSROSKKODB-UHFFFAOYSA-N	602.442	3.493	30	40	KGEB	
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)N[C@@H](C(=O)O)[C@H](O)c1ccccc1	70698451	NWOFFNFNWVQAQS-UGWDYAQYSA-N	609.716	3.445	30	40	KGEB	biogenic
CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F	97945723	GTPXEVZDBOIXCI-KRWDZBQOSA-N	535.421	3.317	30	40	KGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	98046884	UPIUXUOAAHTSQH-HKBQPEDESA-N	594.734	3.302	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409049465	QZRLXWPFGYLJTP-ZDZYTSRMSA-N	656.113	3.313	30	40	KGEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC)c(I)c2)C1=O	409138505	CVSURHCLEOCPAU-XYOKQWHBSA-N	524.096	3.373	30	40	KGEB	
COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl	409347073	NVASJNBTRVRVHC-JTQLQIEISA-N	510.728	3.349	30	40	KGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	1451675	LXRUWJAEVKATQY-HHHXNRCGSA-N	546.624	3.499	30	40	KGEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCN1CCOCC1	20057924	HVJSCWMAYGYBJT-NRFANRHFSA-N	501.377	3.368	30	40	KGEB	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](OC(C)=O)[C@H]21	85828995	SZQWAXGDCUONOB-WVMZQTIBSA-N	552.664	3.408	30	40	KGEB	
COc1cc(OC)c(OC)cc1/C=c1\s/c(=C(C#N)\C(O)=N\c2cc(Cl)ccc2Cl)n(CCN2CCOCC2)c1=O	97981852	DTDADKZVHXBHBS-IEINAAFBSA-N	619.527	3.366	30	40	KGEB	
COc1c([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc2c(c1OC)OCO2	100255735	NEDNVSZUOIBOLL-JOCHJYFZSA-N	549.536	3.069	30	40	KGEB	
C=CC/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1/N=C/c1ccc(OCC(=O)N2C[C@H](C)O[C@H](C)C2)c(OC)c1	150605185	SETAQRRALDFOBI-CLZTYKTDSA-N	668.729	3.475	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	245229123	NUBOTEHOWWKKJQ-VSCFODCLSA-N	545.683	3.433	30	40	KGEB	
Oc1c(Br)cc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)cc1Br	408721309	OLFKBJNRYNKTRE-YXSASFKJSA-N	523.120	3.416	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(OC)c4OCC#N)c(=O)n32)cc1OCC	408948398	RKQWBSFMRWFDMU-NXAROGRYSA-N	675.501	3.331	30	40	KGEB	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O	1570005716	IUCZZHVKCDIHRC-IBIQUTNCSA-N	613.789	3.035	30	40	KGEB	
NC1=C(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)CN1NC(=O)c1ccc(Br)cc1	3211841	BHBYDPRLJHGKFY-UHFFFAOYSA-N	500.334	3.338	30	40	KGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	9312956	VYKPPBYHJMJOMU-BCHFMIIMSA-N	505.615	3.377	30	40	KGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)c1	20219822	HJRPPAFLDMXHAG-XMMPIXPASA-N	522.554	3.369	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	101316182	MLVRKVHKHVTSOH-RNEAELQVSA-N	538.873	3.229	30	40	KGEB	
NC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I	1531384366	ZMMPSTUWKNUGCD-LGJNPRDNSA-N	524.318	3.414	30	40	KGEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147585	IKXLNQCDKOBZAI-LJAQVGFWSA-N	503.599	3.206	30	40	KGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24193179	JCOPRPRKZKRTKT-YRVHBCJASA-N	501.583	3.227	30	40	KGEB	
Cc1ccc(S(=O)(=O)NC(=O)C(=NNc2ccc(Cl)cc2Cl)C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	101390594	PVJZFGWASSJWNN-UHFFFAOYSA-N	583.475	3.388	30	40	KGEB	
COc1cc(/C=N/NC(=N)S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC	105521629	SUMGERYKINABBS-PKOLSWDWSA-N	521.393	3.398	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)cc(Br)c1O	408957376	SUWRERGPSLXWAX-HYZBOETOSA-N	597.850	3.329	30	40	KGEB	
CCCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408958816	WUJRFBOOPANKFJ-SVRGBRSRSA-N	556.616	3.005	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409400296	NVUGYPCDIUYESH-DHDCSXOGSA-N	632.148	3.380	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(C(=O)NCC(=O)O)c3)C[C@H]1C)C2=O	524731936	PSQROGIIPNAHEM-YDBLSZJJSA-N	514.918	3.090	30	40	KGEB	biogenic
COCc1nc([C@@H](N/C=C2\C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)c2ccc(OC)cc2)n[nH]1	1547139504	RLINEJUAHQJHDK-XFVYYOSESA-N	597.024	3.385	30	40	KGEB	
Cc1c(N/N=C2\C=N/C(=N/C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)S2)c(=O)n(-c2ccccc2)n1C	3189730	DXVDHAABOSLFEQ-DMYHVKAVSA-N	551.654	3.008	30	40	KGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837220	IYJFRNXUFWTJIH-SIBVEZHUSA-N	504.583	3.485	30	40	KGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C	15980414	AQYRXRUCKCYFHZ-UTAHCTPNSA-N	518.592	3.393	30	40	KGEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1	103080162	DADHAXWPXSDQKP-UHFFFAOYSA-N	529.596	3.032	30	40	KGEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2CC)s/c1=C1/C(=O)N(c2ccccc2)C(=S)N1C	103791720	XQKJATUGJRCVOM-VQINFILPSA-N	536.704	3.174	30	40	KGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(I)cc(I)c1O	408724655	GPKVFLXAIMBILW-MZEJQNAVSA-N	548.118	3.133	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC	408971721	KIYAOTPMZWMOCQ-ASSGYOTOSA-N	718.566	3.457	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4OC)c(=O)n32)cc1	8445297	UDVOSVLOOASNGN-KZVLXBEFSA-N	550.633	3.389	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	8452270	AUHPHHJVTQOODC-GOOXQAOHSA-N	533.606	3.108	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC(F)(F)F)cc2)cc1OC	101315749	RFXILHSPYHPWFF-FOFBWMLKSA-N	530.546	3.447	30	40	KGEB	
CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(C(=O)O)cc1	408960543	GRWWTCNVBIVROE-CDHZYVHWSA-N	504.568	3.432	30	40	KGEB	
COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	8837618	BPGOCBFJKQUJRC-NRFANRHFSA-N	501.605	3.078	30	40	KGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1OC	8921113	DBMQRDLLDHMJGB-IAMBOQNYSA-N	513.591	3.199	30	40	KGEB	
COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12	12569743	XOTPPTZQNAAVDD-UHFFFAOYSA-N	514.545	3.283	30	40	KGEB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CCN4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	118921684	BPEFBUCRELMZJR-VDGQIUEDSA-N	644.850	3.137	30	40	KGEB	
Cc1ccc(N=c2nc(N/N=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)[nH]c(N3CCOCC3)n2)c(Br)c1	408721080	KFKSZJYYMAXMIH-AFUMVMLFSA-N	556.425	3.365	30	40	KGEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(OC)c1	409324294	SAPDOMGKFIHOHH-UHFFFAOYSA-N	517.380	3.265	30	40	KGEB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	15913345	XBEWXAUNLAZLJF-QLODZENZSA-N	509.628	3.386	30	40	KGEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	59409993	SHERYDHOTYZNHC-WTMFWYKSSA-N	541.689	3.028	30	40	KGEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccccc1OC	409098078	KAGDMEIAYMJAPH-QXHVWWCLSA-N	516.623	3.015	30	40	KGEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	409135803	ZYJNRAKLCWNDIM-UHFFFAOYSA-N	509.584	3.454	30	40	KGEB	
COc1ccc(CCNC(=O)[C@H]2CC(=O)N/C(=N/N=C(C)\C=C\c3ccc(N(C)C)cc3)S2)cc1OC	9010573	FOKZTUAPSUWCPN-MKTOCALCSA-N	523.659	3.496	30	40	KGEB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=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	79216696	BXZQVTPQVZHJNP-CQMAJTCISA-N	660.764	3.271	30	40	KGEB	biogenic
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	102619479	ASQIYMHKNGEHBW-NHFXJNLRSA-N	525.539	3.270	30	40	KGEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2cc(Br)c(O)c(Br)c2)cc1	104144990	LQULGMKYMZRCNT-LPYMAVHISA-N	614.334	3.427	30	40	KGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147279	IQYMOACPSCNVDS-LDLUVENISA-N	503.599	3.451	30	40	KGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C/c1ccccc1)n2C[C@@H](O)COc1ccc(Br)cc1	97958959	WQHCRBPIIXOKSS-NBTPBWBDSA-N	618.286	3.459	30	40	KGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	101286987	YEVCUDDKGAXKNK-NXLSWJSLSA-N	507.543	3.304	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	103533273	CIOLMTLOCUJIMU-DMWHZOHWSA-N	554.548	3.045	30	40	KGEB	
C=CCOc1c(I)cc(/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408947352	JAWVFFHYUDZIRD-AWQTYOERSA-N	680.496	3.385	30	40	KGEB	
CCCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408958815	WUJRFBOOPANKFJ-MLPXVHMNSA-N	556.616	3.005	30	40	KGEB	
O=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12692711	CJFGRIPRAJPLSJ-MDZDMXLPSA-N	506.378	3.115	30	40	KGEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408927230	OVWFFRPIAUAETQ-RNHBDSLOSA-N	523.010	3.472	30	40	KGEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c2=O)=N1	409033910	GAYUCEYJKFYVAP-PZHBDVNGSA-N	568.449	3.472	30	40	KGEB	
COCCCn1cc(C(=O)c2cc(OC)ccc2OCC(=O)N2CCCc3ccccc32)cc(C#N)c1=O	3323966	GQYTYVRYWQDVKA-UHFFFAOYSA-N	515.566	3.354	30	40	KGEB	
O=S(=O)(c1ccc(Cl)cc1)N1CCN(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	12421510	HZHOSHZVMGYLRW-FQEVSTJZSA-N	512.031	3.457	30	40	KGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317815	PGJGIVVFCDDKBN-FBILQTODSA-N	530.384	3.274	30	40	KGEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N\c1cccc(Br)c1	104145003	IBYPNPBFBRWLGG-JCMHNJIXSA-N	533.466	3.267	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1	408947795	JQOQZWSDAYJFIY-MSNSGGQWSA-N	578.578	3.165	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC(=O)OC)c(Cl)c1	408957525	TXLIQXBUALWDRB-RCMVPCBXSA-N	625.462	3.066	30	40	KGEB	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O	1083099257	XBRPMQCVVSGOJB-ZBJMCJIRSA-N	729.949	3.389	30	40	KGEB	in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(N(C)C)c(Br)c1	408953819	PEKUSOUZLAVKKO-IRWRDOPVSA-N	590.475	3.036	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCC#N)cc3Br)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409046857	LACWEGDXAWMNOM-SXYIDQFDSA-N	700.564	3.422	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c(OC)c1	409313992	QBKBOXLWUXAIIV-UHFFFAOYSA-N	504.337	3.474	30	40	KGEB	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1	604405001	ODOYDEALTOSLGT-UBPGFGQBSA-N	550.955	3.280	30	40	KGEB	biogenic
CO[C@H]1OC[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4933713	WQNROMUETAWROW-UDFVPUEDSA-N	616.557	3.339	30	40	KGEB	
Cc1ccc(S(=O)(=O)NC(=O)C(=NNc2cccc(Cl)c2Cl)C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	8694653	PJZJMNZTDOSIAE-UHFFFAOYSA-N	583.475	3.388	30	40	KGEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1cccc(S(=O)(=O)N2CCOCC2)c1	12584643	DYGYSMFPGRXFEO-UHFFFAOYSA-N	517.032	3.201	30	40	KGEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(=O)n1-c1ccc(Cl)cc1	34744171	KVJBNBVORKOJMG-OPWRLKSQSA-N	511.943	3.308	30	40	KGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	102517166	HTJPBMMCXKRFEG-NPJIAGGLSA-N	510.587	3.165	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21	8684951	MPGMDASLHPHLCY-SGEDCAFJSA-N	568.702	3.024	30	40	KGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(OC)cc1	9437212	SGTMGYOVHKZYST-DEOSSOPVSA-N	528.627	3.485	30	40	KGEB	
CC(=O)C1=C(O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	12364034	SKCSEEVLELGAQM-SFHVURJKSA-N	500.514	3.341	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	15952863	IPPMSRRHYBBGOY-WXTAPIANSA-N	522.598	3.328	30	40	KGEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	97984157	MPZVLFJMEYZPNA-MUGXBBEHSA-N	561.558	3.055	30	40	KGEB	
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)N[C@@H](C(=O)O)[C@@H](O)c1cccc([N+](=O)[O-])c1	150405506	KMHGOCJVRMQKTB-XQVGSRGZSA-N	654.713	3.353	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408823561	GAZFOPOJUAFRGP-FVIVVMBBSA-N	503.580	3.099	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(O)c(I)c1	408959238	YWGMIKVLUYWXEE-GSFXBFHASA-N	736.301	3.122	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I	409030051	BYAFICWWFBCZGZ-FQWPPLDYSA-N	584.435	3.415	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	409102040	XQTKVSBBQQRYNZ-HGLKBHAMSA-N	515.325	3.300	30	40	KGEB	
COc1cc([C@H](CC(=O)N[C@@H]2C=CS(=O)(=O)C2)C2=C(O)C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)ccc1O	1547208930	MBPYTMSGCUWPNS-AKCUJQQMSA-N	648.086	3.407	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC	8441420	QRPPQTRHDSWEFR-GAJHUEQPSA-N	511.527	3.241	30	40	KGEB	
COC(=O)c1ccccc1-c1ccc(/C=c2\s/c(=C(C#N)\C(O)=N\c3ccccc3F)n(CCN3CCOCC3)c2=O)o1	97981853	UWZQUFCEKSKRIK-ASLHCRRYSA-N	602.644	3.219	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O	98046603	FLIREKGMZSGVMI-FQEVSTJZSA-N	533.375	3.074	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1C	102518310	MNXBADSROKPFME-UVDRRRQGSA-N	509.603	3.295	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC	103852172	RHBYMQYLSJYSCC-UKTHLTGXSA-N	536.322	3.282	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(Cl)c1O	408938558	ARDVBYJZOQKNCE-BCTODYPESA-N	597.850	3.329	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cccc(C(=O)OC)c2)o1	408959237	YVQZZFQPNLENID-QGSRPVLBSA-N	592.605	3.254	30	40	KGEB	
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)cc1	13811374	WTXYUSULETUFIG-XYRMDKOISA-N	515.978	3.481	30	40	KGEB	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](C)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70698656	MFOLAQXDHNHVHI-AIFFRMPASA-N	559.656	3.302	30	40	KGEB	biogenic
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	98047196	BAQJXLJESPYHSM-HHHXNRCGSA-N	585.723	3.416	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CCCC)cc2)sc2cc(S(N)(=O)=O)ccc21	100874870	DFLKUOVHYMVKPC-BZZOAKBMSA-N	536.701	3.088	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC#N)c(OC)c4)c(=O)n32)cc1OCC	408935786	NRQKMTWVYUKWOE-XKKBFUJGSA-N	584.050	3.380	30	40	KGEB	
COC(=O)COc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409281521	DTVZGODCCOSIFS-UHFFFAOYSA-N	509.700	3.463	30	40	KGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(OC)c1	409312266	KGRGRRWLKMYPMQ-ZDUSSCGKSA-N	517.380	3.436	30	40	KGEB	
CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O	1074827530	XJSFLOJWULLJQS-JDTZKWJNSA-N	828.006	3.013	30	40	KGEB	
COc1cc([C@H](CC(=O)N2CCN(CCO)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547211703	BQFMVKDUECBNBI-IDKFJMAASA-N	645.105	3.117	30	40	KGEB	biogenic
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	79221574	TVWFNXOWNNUFJH-ITRNCXKCSA-N	722.832	3.483	30	40	KGEB	
CCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@H](C(=O)OCC)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@]1(C)O	100239172	ALZXELPWRDIKOR-BZCFIJOYSA-N	534.606	3.066	30	40	KGEB	
CCOC(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)OCC)/C(=N\Nc2ccc([N+](=O)[O-])cc2)C[C@]1(C)O	100546637	KIQGYOAASREFHV-QZLMBXROSA-N	527.530	3.389	30	40	KGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102897173	QBRROGKFONZWFD-ONQGDUAMSA-N	552.624	3.399	30	40	KGEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223293038	HHAUXRRRHNEDNP-GDLZYMKVSA-N	563.676	3.159	30	40	KGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)O	408855581	GKKGSIICEGFSMW-LICLKQGHSA-N	515.316	3.316	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCN(c4ncccc4C#N)CC3)C[C@H]1C)C2=O	1547138643	ORCJIIHIROIYLV-WZQKQDCOSA-N	508.962	3.253	30	40	KGEB	biogenic
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	97968363	FQCXJUXTHKVYTR-HHHXNRCGSA-N	550.608	3.332	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	105497590	WQZQMOSZMLTRRG-RISWYLRJSA-N	550.633	3.389	30	40	KGEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1	118918519	TWQWRHIQRAZHPR-YMGQKROCSA-N	576.639	3.007	30	40	KGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F	409354447	FMWYYNSWJRYGPV-UHFFFAOYSA-N	521.461	3.448	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCN(C(=O)c4ccco4)CC3)C[C@H]1C)C2=O	1547139221	MBUYHHCUXNPGPE-PWECECGKSA-N	500.935	3.215	30	40	KGEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCNC(C)=O)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547205980	LGEVTNIIVPNAGJ-UKEXBGPQSA-N	615.035	3.247	30	40	KGEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	1753027	YIOYFMMKDUAMKW-ZMIGGIFCSA-N	518.591	3.288	30	40	KGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147345	RHRAEXBDTNFBEV-LJAQVGFWSA-N	519.573	3.122	30	40	KGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1	97954177	RLOVZQHFVHMNSB-QFIPXVFZSA-N	525.403	3.316	30	40	KGEB	
CC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(I)cc3)c2)NC1=O	97983690	NIXLXVZFLDRYLL-YODDIOPGSA-N	529.381	3.390	30	40	KGEB	
C=C[C@@]1(O)[C@@H]2[C@@H]3[C@@H]4C[C@]2(S(=O)(=O)c2ccccc2)[C@H]2C(=O)[C@@H]5[C@@H](CCS(=O)(=O)c6ccccc6)[C@@H]1[C@@H]3[C@@H]5[C@H]42	101139207	VGCOPRSXVJIYJN-CCDJLMDPSA-N	550.698	3.183	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	2176885	AUHPHHJVTQOODC-FVIVVMBBSA-N	533.606	3.108	30	40	KGEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	19897762	QQIBLBHFVFKDBU-GDLZYMKVSA-N	519.598	3.289	30	40	KGEB	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1	100559633	YECPICYZGRSIIY-CZNAVJSXSA-N	522.598	3.391	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)cc(Br)c1O	408952876	OFBQKJILRRJJAT-HYZBOETOSA-N	642.301	3.438	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C	102526827	KASJUVYYZTYPMF-NPJIAGGLSA-N	540.613	3.173	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	408596119	OPFOXQFXMBMDQK-QGZVFWFLSA-N	523.615	3.410	30	40	KGEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(N)=O	409402802	JKHUGGMZQXHDJJ-UHFFFAOYSA-N	554.344	3.423	30	40	KGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(OC)c(OC)c(OC)c1	16735065	QOQFFGIKFUZGME-DEOSSOPVSA-N	526.586	3.404	30	40	KGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311178	SMIVVWGMINIHST-SJRJCAKTSA-N	549.465	3.103	30	40	KGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	101313838	MWWWFGGITUBCPR-HUPAGYGUSA-N	504.583	3.329	30	40	KGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	101337548	KQIYMJNMYHMWDK-RUZDIDTESA-N	574.099	3.425	30	40	KGEB	
CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	108013581	SXMVQSARAVBNAB-AWQFTUOYSA-N	500.318	3.344	30	40	KGEB	
CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCCc3ccccc3)n(-c3ccccc3)c2=O)cc1OC	2211561	NFOZIITXTYYIHV-QAHCRKKQSA-N	525.630	3.168	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	1805208	WABCOHRFDJUUBS-SBXHHDGASA-N	513.619	3.481	30	40	KGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20309062	GCUNJHOOKNCJOY-FQEVSTJZSA-N	517.376	3.471	30	40	KGEB	
O=C(C[C@H]1S/C(=N/N=C2CCCC2)NC1=O)Nc1cccc(NC(=O)C[C@H]2S/C(=N/N=C3CCCC3)NC2=O)c1	100951607	RYSHBIOTJBXAMU-WOJBJXKFSA-N	582.712	3.379	30	40	KGEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1C	102928352	HPUYFHSBKSXPHB-HFEWCJDKSA-N	515.994	3.216	30	40	KGEB	
COc1ccc(S(=O)(=O)O)cc1/N=N\C(=N/Nc1cc(S(=O)(=O)O)ccc1OC)C(=O)Nc1ccccc1	104267047	FKFFIBHARVZJSX-XMHXSSCDSA-N	563.570	3.345	30	40	KGEB	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	245204937	JTSDBFGMPLKDCD-BLWXXBRUSA-N	869.147	3.341	30	40	KGEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=N)N[N+](=O)[O-])c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C	263612269	XZUJUQYPGXAKFF-MABBNQNYSA-N	826.857	3.394	30	40	KGEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1cccc(I)c1	408536017	PNTAEBVQXVNJTM-AWEZNQCLSA-N	559.101	3.497	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC	408935289	CMXYREDTTYOGNX-OQLLNIDSSA-N	548.289	3.229	30	40	KGEB	
COc1cc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	9123628	NMQYTFHJGXFLRB-HSZRJFAPSA-N	508.575	3.199	30	40	KGEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	32639204	GCAZBTNEQYZPGV-LZCHNDSPSA-N	523.555	3.101	30	40	KGEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc5c(cc4Br)OCO5)c(=O)n32)cc1	100074866	AQGOGICAGOUIGS-QVFHAIOXSA-N	527.396	3.324	30	40	KGEB	
CN(C)c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-]	100252017	SVXARYCIWHZWBN-XIEYBQDHSA-N	501.609	3.423	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101318049	PNRFLVPPAIXYDU-QHUAUXFUSA-N	559.666	3.153	30	40	KGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	102856687	WPYMDWUSNHWCBT-MOBKVPTQSA-N	515.950	3.401	30	40	KGEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O	1772588281	BTYTWXWAFWKSTA-WGFLDAITSA-N	530.658	3.311	30	40	KGEB	biogenic
COc1ccc(OC)c([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	20310701	HFJXPSJIRCBMFL-HSZRJFAPSA-N	516.978	3.363	30	40	KGEB	
C=CCN1C(=O)/C(=c2/s/c(=C\C=C3\Sc4ccc(OC)cc4N3CC)c(=O)n2CC)SC1=S	100496805	GNBNGVFHMOYEAI-YTJXXUDDSA-N	517.723	3.347	30	40	KGEB	
COC(=O)[C@@H]1[C@H](O)[C@H](C)C(=O)[C@H](C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H]1O	263605864	QFWPUJUVXCUSSX-DIPIAAEXSA-N	767.825	3.313	30	40	KGEB	
O=C1Nc2ccccc2/C1=N/N=C(\NC[C@H]1CCCO1)SCCCCN1C(=O)c2ccccc2C1=O	13128619	MVGBBUQECXOLFB-QGZVFWFLSA-N	505.600	3.277	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1Cl	20264588	CPSNBAIOSPQWRD-JOCHJYFZSA-N	516.978	3.276	30	40	KGEB	
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N(C)C)cc1	27017985	UORZGUGUNBCLKE-XMMPIXPASA-N	521.599	3.147	30	40	KGEB	
COc1ccc(/N=C2/S[C@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2CCCN2CCOCC2)cc1	96400502	UZLRYPDZCHDNTE-SIHNDCSESA-N	527.603	3.286	30	40	KGEB	
COc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)ccc1OCC(=O)OC(C)C	408601615	KVNYIVKUPSAZTK-YUMHPJSZSA-N	505.579	3.422	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cccc(C(=O)OC)c2)o1	408959235	YVQZZFQPNLENID-DJWYDINGSA-N	592.605	3.254	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c1C	8827326	KWICKKWVUNXJER-DEOSSOPVSA-N	509.603	3.417	30	40	KGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1	53290595	WFKAHENIAGLQMG-QFIPXVFZSA-N	525.403	3.316	30	40	KGEB	
COC(=O)COc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC	408931596	NRBUEWQGGRTKJB-YDZHTSKRSA-N	510.328	3.439	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC(=O)OC)c(I)c1	408946842	ISFPRKKOOLGJMV-CJDZJEGHSA-N	761.364	3.126	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(O)c(Cl)c1	408958994	XUTGDIUSFDQHEJ-HFAWVOQKSA-N	553.399	3.220	30	40	KGEB	
COc1cc2c(cc1OC)[C@]13CC[C@@H](OC)C[C@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)N3CC2	25693815	PCLCSPLUZXKIGE-HPPBRVIPSA-N	501.601	3.195	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(/C=N/Nc3nc(C)cc(=O)[nH]3)cc2OC)c1	97980688	FOMQQDTYVFQQEL-VULFUBBASA-N	548.021	3.436	30	40	KGEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc5c(cc4Br)OCO5)c(=O)n32)cc1	100074861	AQGOGICAGOUIGS-HMEHKCSNSA-N	527.396	3.324	30	40	KGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319393	TUPHRMRQAVQINI-SBLBCILWSA-N	524.709	3.357	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)N1CCOCC1	409299707	RUUORBZRLLPYRK-UHFFFAOYSA-N	564.234	3.350	30	40	KGEB	
C#CCOc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br	409407242	LWXKVNMMLWTTJM-LWWSYDQCSA-N	508.166	3.373	30	40	KGEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	253533889	UBTSXEPZDNSQIV-FFDLSYQPSA-N	613.752	3.261	30	40	KGEB	biogenic
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O	257388725	BPJPBLZKOVIJQD-QAXJSWCWSA-N	532.674	3.102	30	40	KGEB	endogenous,in-man
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	408796404	AFWJVXVCSBXCTQ-MHWRWJLKSA-N	515.316	3.476	30	40	KGEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409097540	GXUFMUCAMGDBIE-NQCZSQBNSA-N	515.635	3.124	30	40	KGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	9456042	DZGPUHJTZZLQLV-QHCPKHFHSA-N	503.511	3.110	30	40	KGEB	
C=CCn1c(=O)/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)s/c1=C(\C#N)C(=O)C(C)(C)C	34675269	RXHOCCVXRBOOHX-SMAMHLNMSA-N	507.597	3.063	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c3c(c2)OCO3)cc1OC	85413305	SXJFQHBZMNWZPH-QHCPKHFHSA-N	521.526	3.306	30	40	KGEB	
C=CCn1c(N2CCN(C(=O)COc3cc(OC)c(Cl)cc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3	104131282	AIYUDKBKANLSPL-UHFFFAOYSA-N	561.422	3.397	30	40	KGEB	
CC(C)[C@H](NC(=O)CCC(=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)C(=O)N[C@H](C(=O)O)c1ccccc1	217343219	CZYFGJSZHBPKMW-XAAKEZSTSA-N	694.822	3.196	30	40	KGEB	
COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409357089	ISBQWHNMPVDSFT-JTQLQIEISA-N	525.153	3.450	30	40	KGEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C)ccc1OC	10000913	MHSUUHMSYJEAEF-UHFFFAOYSA-N	511.604	3.459	30	40	KGEB	
Cc1cccc(-n2c(=O)/c(=C/c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)s/c2=C(\C#N)C(=O)N2CCCC2)c1	97981709	QMGOBTKFHGBOBS-FJFJXMJDSA-N	543.649	3.231	30	40	KGEB	
COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	109019007	ANSFJDDBHRNWHH-UHFFFAOYSA-N	510.645	3.339	30	40	KGEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)cc1OC	408920564	KCFRTOAUKPNDOW-MFCBUNOESA-N	560.628	3.328	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(C)c(Br)c1	408938603	AUVJSPZSUGUAAS-LHAPWRFNSA-N	561.433	3.278	30	40	KGEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408949133	RZOXQDGYMAMRHH-RVEICJNFSA-N	674.513	3.441	30	40	KGEB	
CCCCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1	408950844	MRBWJLCXOXPKGR-UNUWJANVSA-N	540.617	3.386	30	40	KGEB	
CCOC(=O)COc1c(I)cc(I)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408946903	IXKHGIWWCIWMHF-MKVNXLJRSA-N	822.391	3.358	30	40	KGEB	
CCC(CC)C(=O)O[C@]12[C@H](OC(=O)C(C)C)[C@H](C)[C@]3(O)[C@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C	252505335	LEXDMFDDGUTINX-ZGNHBIGGSA-N	532.674	3.124	30	40	KGEB	biogenic,in-vitro
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1	408939695	BNFLXKPVPXMNCD-LYBDBYGXSA-N	609.592	3.384	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC#N)c(OCC)c1	408941341	CURWJKJNUKRTFH-QAPZNRJBSA-N	602.044	3.162	30	40	KGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1cccc(F)c1	409352504	CYWFVWWYHGEZLQ-UHFFFAOYSA-N	521.461	3.448	30	40	KGEB	
C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC	409373523	UNBITRHJYCQIRM-ZSOIEALJSA-N	508.268	3.120	30	40	KGEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409388558	MLCAJPBAYWFXLI-FEYWKWKCSA-N	550.036	3.363	30	40	KGEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)c([N+](=O)[O-])c1	1531339523	UQJDUQKMUHWRHK-LPUHGPTISA-N	532.351	3.336	30	40	KGEB	
CCOc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1	8833905	NVPIKYAHUWBQSK-SANMLTNESA-N	516.598	3.490	30	40	KGEB	
CC(C)(C)NC(=O)CCN(/N=C/c1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21	27522868	ZEVMLDZNDUDOHD-YDZHTSKRSA-N	507.410	3.245	30	40	KGEB	
CN(C)N=C1c2cc(S(=O)(=O)N3CCCCC3)ccc2-c2ccc(S(=O)(=O)N3CCCCC3)cc21	40143064	JRGOBRRBXMYOSD-UHFFFAOYSA-N	516.689	3.330	30	40	KGEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@@H]3[C@H](COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@H]23)cc1	104090120	XSMWSAVESVRFGX-CJRSTVEYSA-N	570.682	3.454	30	40	KGEB	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21	245380196	SZQWAXGDCUONOB-JECFAMEHSA-N	552.664	3.408	30	40	KGEB	biogenic,in-vitro
COc1ccc(OC)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	250594321	PBRXBVSKSMRQSO-WHRKUDOLSA-N	575.709	3.441	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OC)c(OCC)c1	408957136	SHRIENXPITUYJB-HMWBBYHBSA-N	668.485	3.219	30	40	KGEB	
CCOc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CCCN1CCOCC1	16737466	LPVGIIIWXILTJE-RUZDIDTESA-N	508.571	3.157	30	40	KGEB	
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2)c(OC)c1	22827149	HFJANMDMQRXKCD-ZXCNWLNQSA-N	503.577	3.236	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H](C(=O)O)c1ccccc1	70697144	UNKQTCGROGGGGV-KGONUTEISA-N	607.700	3.306	30	40	KGEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1	100712639	ICHPBRNCIITGRO-QQYUXEJHSA-N	529.618	3.100	30	40	KGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102584190	HQYTZJYBSLSJOO-QFIPXVFZSA-N	531.587	3.240	30	40	KGEB	
C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@]32C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@@]12C	247931575	CLYLZXCYEKJUEK-AJKHJZNBSA-N	518.603	3.321	30	40	KGEB	biogenic,in-vitro
CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)C2CC2)O1	1569995739	TZBDXWBBMOEVPI-USQVMHRCSA-N	520.569	3.328	30	40	KGEB	
Cc1cn([C@@H]2C[C@H](OS(C)(=O)=O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O	5085204	NLAIOTWSOVURMN-QKDODKLFSA-N	562.644	3.486	30	40	KGEB	
C=CCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O	9003912	HCIFDIOGGWICKE-QGZVFWFLSA-N	503.671	3.439	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1	20436667	YHJUHKDHNFUAMI-VWLOTQADSA-N	508.571	3.179	30	40	KGEB	
Fc1ccccc1COc1ccc(Br)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	100410548	PHJNPOPVGLGIMK-LQKURTRISA-N	572.439	3.471	30	40	KGEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	1531131572	AOWUONNLUVSUBN-RAWMCFOBSA-N	517.380	3.220	30	40	KGEB	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O[C@@H]1C(=O)[C@]2(CC=C(C)C)O[C@@H]2[C@@H]2O[C@@H](C(C)(C)O)C[C@@]12O	1772591566	FRVDGQOHPLJZGC-KDEWTQHXSA-N	642.654	3.255	30	40	KGEB	
N#Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1	12311690	PKCSHBUNEOYRAX-XLVZBRSZSA-N	504.543	3.325	30	40	KGEB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1	408926943	VBPNVVJXOPVKGI-LWUPDDLQSA-N	531.590	3.210	30	40	KGEB	
C=CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408957887	ULGHINJWNLQVMK-AVMFPXLXSA-N	568.627	3.171	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc(OC)c1O	409015287	OMLJEVNHLKYQIT-ASSGYOTOSA-N	594.686	3.275	30	40	KGEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(N)=O	409283892	JXACPYCYDDBPQA-UHFFFAOYSA-N	502.325	3.111	30	40	KGEB	
C=C(C)COc1ccc([C@@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1	524730188	YUYHZJXIUVBCTE-NHCICSSKSA-N	531.609	3.089	30	40	KGEB	biogenic
C#CCSc1nc2ccc(Br)cc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	1889252073	YHCVZLCZACBTQX-INIZCTEOSA-N	511.401	3.003	30	40	KGEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(Br)c1O	15135241	BNGSAVJVSSGHDC-YDZHTSKRSA-N	500.357	3.375	30	40	KGEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	97980032	MWHDVTDOEUFYPE-RFMXEPQUSA-N	537.063	3.458	30	40	KGEB	
COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409306545	PZGRWABRGTUMJB-LBPRGKRZSA-N	504.337	3.307	30	40	KGEB	
C=CCOc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1[N+](=O)[O-]	409398580	DRNLRKIMNKBEIJ-ZSOIEALJSA-N	506.265	3.395	30	40	KGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(Cl)cc1	409409170	TXAMEAYUPGKNTI-YKTUVVHCSA-N	524.917	3.415	30	40	KGEB	
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2C)N(CCN2CCOCC2)C1=O	12661131	FLERNQRCOAGNTQ-YMVPSHTBSA-N	527.603	3.204	30	40	KGEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1)S(C)(=O)=O	38756592	BUMALZBCALRESK-UHFFFAOYSA-N	515.617	3.099	30	40	KGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(I)c(O)c(I)c1)[C@H]1C=C[C@H]2CC1	100182438	IAAJMWNGHISLOM-NYTQYIMUSA-N	548.118	3.133	30	40	KGEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	105159958	PPQNOGSMPPHJNX-WUXMJOGZSA-N	538.586	3.450	30	40	KGEB	
C#CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408567297	QWORDYZJNMSBHH-GNOCETLISA-N	500.349	3.382	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1	408945459	HOJMQQWRWZBHMC-ROVNBSOASA-N	578.578	3.165	30	40	KGEB	
CO[C@H]1O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	4769593	PDWWOWKJKIKWJV-ZKNIRDGJSA-N	584.599	3.011	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC#N)c(I)c1	408939492	BFIFEPJDVFAWDN-XZHODTPBSA-N	728.338	3.477	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(C)n(CC)c2ccccc12	408944499	GQWDHWBMYGANAK-FTLAMCAWSA-N	549.628	3.490	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n32)cc1	2049325	JHLQBNRUVOGCHO-SJJVXOANSA-N	548.617	3.297	30	40	KGEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1OC	13811281	DUMNGINNCPJIQN-BQDJBPIKSA-N	511.603	3.297	30	40	KGEB	
CCCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	20358310	PHSPWQZCWWBASH-GDLZYMKVSA-N	515.566	3.254	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	109032776	LEUAOBZSSZVZGI-NRFANRHFSA-N	511.604	3.066	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	109758537	JMJSIRFQVHXLPJ-RISWYLRJSA-N	547.633	3.496	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]cn5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918476	OUUKRAIZMNAQPJ-KEAQVQNESA-N	522.646	3.221	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc2ccccc12	408956600	RNWYXYWCNUTDOV-OELWMQSSSA-N	518.570	3.360	30	40	KGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)OC(C)C	409355686	DGCSCMSDUJVHKZ-UHFFFAOYSA-N	504.337	3.476	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(OCCN3CCCC3=O)cc1)C2=O	604405985	WCRBRSROOVPTQP-QJFPOFKISA-N	691.137	3.190	30	40	KGEB	biogenic
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3	2679432	AWNCLVHQYWLBHF-ZDUSSCGKSA-N	504.659	3.147	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8897088	JOXHDQZDWYVSRZ-RUZDIDTESA-N	508.571	3.157	30	40	KGEB	
CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409366043	ZCOSGOAYJWKYLX-CYBMUJFWSA-N	551.337	3.318	30	40	KGEB	
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1O	604404462	NZUYYKABWAYVTD-LEALQQJZSA-N	538.944	3.208	30	40	KGEB	biogenic
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	1531384770	MIKDFNZMVACOFQ-UXHLAJHPSA-N	557.563	3.490	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1cccc(OC)c1OCC	8452272	AUHPHHJVTQOODC-KZVLXBEFSA-N	533.606	3.108	30	40	KGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9313072	ZGMXJAZKDVKDDR-CZNAVJSXSA-N	520.582	3.167	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	20309335	BXIGYPWJPOEDCU-DEOSSOPVSA-N	526.586	3.027	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)cc1	32506466	UZZBQMYYHIDZFR-DZNXQGIDSA-N	513.410	3.441	30	40	KGEB	
CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nccn2C)c([N+](=O)[O-])c1	59490075	VCMGZSCBGGNDCO-CIAFOILYSA-N	505.538	3.084	30	40	KGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)c1	85412625	KPYLOBAETBBLIR-NRFANRHFSA-N	521.526	3.306	30	40	KGEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccccc1I	408536819	SORDWNJMOCMEGO-LBPRGKRZSA-N	559.101	3.497	30	40	KGEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccc(I)cc1	408537343	VJPJKQPKNMGKGN-AWEZNQCLSA-N	559.101	3.497	30	40	KGEB	
COc1c(/C=N/Nc2nc(=Nc3ccc(C)cc3Br)nc(N3CCOCC3)[nH]2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	408721746	YAMRUQARPXOHFE-WYMPLXKRSA-N	588.379	3.216	30	40	KGEB	
C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@@H]1CC#N	1560403858	YKGVCHZNLOIACZ-ZEQRLZLVSA-N	567.694	3.488	30	40	KGEB	
COc1cccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102874585	PMYVUMURLRDMRJ-CZNAVJSXSA-N	546.624	3.342	30	40	KGEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CCCC(=N)N)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	118918563	AJKMRZLROUQYQK-WQXIPQAJSA-N	540.705	3.450	30	40	KGEB	
CCOC(=O)COc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl	409348776	STAJCGLUXKCJGN-UHFFFAOYSA-N	510.728	3.351	30	40	KGEB	
CS(=O)(=O)O[C@H]1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1	5662688	MYQXMTLALZTTFT-WEWMWRJBSA-N	548.617	3.178	30	40	KGEB	
CC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(I)cc3)c2)NC1=O	6271533	NIXLXVZFLDRYLL-MBTVCVBTSA-N	529.381	3.390	30	40	KGEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	38140052	OHKFTGWDTBIWFK-FQEVSTJZSA-N	525.539	3.426	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1OC	101311666	HEWKUJKJEPQJGW-WGICHRRSSA-N	543.436	3.450	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(I)c2)cc1OC	101317877	AOBJXGCHIPEGOT-JITNXMJGSA-N	572.446	3.153	30	40	KGEB	
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)N1CCC[C@H]1C(=O)O	118918760	JUOPOCPDDLRRKB-QTZYLBDCSA-N	543.657	3.218	30	40	KGEB	
C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C1=C(OC)C(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@H](C(C)(C)O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@H]2O)C1=O	252516447	SOJLUKNFWGXUFS-ZCBUTKQNSA-N	618.720	3.253	30	40	KGEB	biogenic,in-vitro
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=NNc2ccc(C)cc2)o1	408720668	BVIYWTBCKKTXPN-MSXFZWOLSA-N	501.463	3.227	30	40	KGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OCC#N	409160718	IIRJISXVCLGIRH-JCMHNJIXSA-N	508.556	3.109	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(C(=O)NCCC(=O)O)c3)C[C@H]1C)C2=O	524729336	OZGPCKCOZOKFFX-SRGMZFCMSA-N	528.945	3.481	30	40	KGEB	biogenic
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	2679433	AWNCLVHQYWLBHF-CYBMUJFWSA-N	504.659	3.147	30	40	KGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	8858476	WZTUMGCKAMRGOT-RUZDIDTESA-N	510.587	3.403	30	40	KGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1C[C@H](O)C[C@H]1C(=O)O	217336270	PPECFUNMFLWSTN-RUWNZQRLSA-N	501.620	3.257	30	40	KGEB	
CCOC(=O)COc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409308904	ZMBWNVIEWOZRSI-UHFFFAOYSA-N	504.337	3.309	30	40	KGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1	409358733	NNXICEORGHPYNM-UHFFFAOYSA-N	503.471	3.227	30	40	KGEB	
COc1ccc(/N=N\c2c(C)c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2-c2ccccc2)cc1	104308874	GBUGBWQTPTUOGS-PVYFBNGBSA-N	522.583	3.461	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(CC)c2ccccc12	408958676	WIWHVQAPAJEJBX-UJPZYCPGSA-N	535.601	3.182	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccnc4)c(=O)n32)cc1OCC	8451336	VTZFJDRVXOGHQB-XPCGLTFESA-N	505.596	3.157	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	79216835	DJJOTTVFVWNCDS-JMWVFMNESA-N	648.753	3.406	30	40	KGEB	biogenic
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c([N+](=O)[O-])c1	409326142	HHEOQKSZRPMLPQ-UHFFFAOYSA-N	502.325	3.156	30	40	KGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c1	14358418	KKEAVWZAUCHPDB-UHFFFAOYSA-N	512.632	3.258	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)c1C	97967029	MGEQCAAAQLXVKB-QFIPXVFZSA-N	560.445	3.481	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(N)=O)c([N+](=O)[O-])c1	409324433	SVGRCDWLVQASHK-UHFFFAOYSA-N	532.351	3.165	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cc(-c3ccccc3)c(C#N)c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5808653	HTWBZYRZYRIZQI-HFYPLPCWSA-N	602.596	3.310	30	40	KGEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c1C	8827251	VFJUDFBBIWFYFM-QFIPXVFZSA-N	515.994	3.372	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8892476	SUQMMBFKXQDYFD-XMMPIXPASA-N	507.543	3.460	30	40	KGEB	
CCOC(=O)COc1ccc2ccccc2c1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408956922	RWGWJNNGENXVGY-QZIWZDNUSA-N	620.659	3.302	30	40	KGEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OCC	409020621	RDMZOSFHIOWUFG-HKOYGPOVSA-N	505.596	3.482	30	40	KGEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)ccc1O	409050446	VSGIYYKBXOGXEB-ZUCAMLDZSA-N	592.670	3.183	30	40	KGEB	
CCOC(=O)[C@H](C)Oc1cc(Br)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409401635	BOGPBUOLVBVPSN-RDVHEEPHSA-N	505.365	3.319	30	40	KGEB	
COc1cc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)ccc1O	604403846	AIBJFLCOAJBTAI-CODKEZOGSA-N	538.944	3.208	30	40	KGEB	biogenic
COc1ccc(/C=N/n2c(O)nc3c([nH]c4ccc(Br)cc43)c2=O)cc1CN1CCOCC1	19995315	JDSLWFWJIRPRHN-BRJLIKDPSA-N	512.364	3.069	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(I)c2)cc1OC	101317879	AOBJXGCHIPEGOT-FCKOFNPBSA-N	572.446	3.153	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1C	102520148	OMGWZLWIWDQOLP-BUANBSPESA-N	513.566	3.091	30	40	KGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1F	102891929	DVFXLXDEQSCMIY-HOGKFDNTSA-N	502.564	3.068	30	40	KGEB	
CC(C)[C@@H](NC(=O)CCC(=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)C(=O)N[C@H](Cc1ccccc1)C(=O)O	150345006	JRBSQVCJFAEFQM-DGCUUVMOSA-N	708.849	3.066	30	40	KGEB	
C#CCOc1ccc2ccccc2c1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408940284	BUFMPYLCMVOJRD-YTZGOHALSA-N	572.618	3.372	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)c(OC)c1	409325811	BHZRTCZTUAYWAF-UHFFFAOYSA-N	573.444	3.249	30	40	KGEB	
C=CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc2sc3c(c2c1=O)CCCC3	2679420	BFKTUBFOCUHJIX-UHFFFAOYSA-N	558.751	3.456	30	40	KGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9354192	JVTKDUMDWUJELT-CJJGVWJISA-N	522.598	3.391	30	40	KGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1	102885225	LEFHRISQBPKKLE-NXLSWJSLSA-N	508.571	3.398	30	40	KGEB	
CCCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408946066	IBDOVRNFMVDKDL-XQGAZVOYSA-N	570.643	3.395	30	40	KGEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409306543	PZGRWABRGTUMJB-GFCCVEGCSA-N	504.337	3.307	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(OC)cc4OC)c(=O)n32)cc1	2049373	VZGVNZLFGPIYBQ-RISWYLRJSA-N	550.633	3.389	30	40	KGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	100595436	VSYMFEFKINBJLT-IUKMQXEJSA-N	508.571	3.001	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c([N+](=O)[O-])c4)c(=O)n32)cc1	408850981	SSPYKYFTROZPQJ-FCKOQQNDSA-N	535.578	3.280	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C(C)C)cc1	408943032	FABQZNBBOIQQTJ-JEDKUOLWSA-N	510.591	3.331	30	40	KGEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	409038900	FVMDAVJASGRALX-NKYAOSOXSA-N	592.670	3.314	30	40	KGEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409389548	QIIMABXYIJLSFR-NPJIAGGLSA-N	559.644	3.108	30	40	KGEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1105751	MMIMQCFDVLMFGS-DEOSSOPVSA-N	538.601	3.475	30	40	KGEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)OCCO3	13086556	OQAFKDNYDQEEBJ-UHFFFAOYSA-N	510.597	3.393	30	40	KGEB	
C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCCN1CCOCC1	19902552	HGJZZEBBOFCSEP-UHFFFAOYSA-N	504.707	3.297	30	40	KGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102588177	KDDCUHBUFILUJG-CJJGVWJISA-N	538.597	3.009	30	40	KGEB	
COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OCC(=O)NCCc1ccccc1	16606762	CRVSBFWSIXOZNN-HSZRJFAPSA-N	516.392	3.412	30	40	KGEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC(F)(F)F)cc2)cc1	32507544	QAOFHWPYXMMMQV-SUCZBDQYSA-N	500.520	3.438	30	40	KGEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCC#N	408786877	OVZYORNPQUGKDS-CXUHLZMHSA-N	531.306	3.485	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(C(=O)OC)c2)c1C	408948803	KWVRCQIUPHPCCB-BVTFRONHSA-N	619.675	3.401	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc([C@@]4(C)NC(=O)NC4=O)c3)C[C@H]1C)C2=O	524731052	INYWFJNRFINXQM-DZQVEHCYSA-N	525.945	3.331	30	40	KGEB	biogenic
O=C(COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])N1CCOCC1	1531385499	XWIMTGLLGJMLNE-OGLMXYFKSA-N	513.510	3.092	30	40	KGEB	
C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(F)cc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	3841096	SHCVVFVBCABMSA-BWSFKYGTSA-N	513.635	3.432	30	40	KGEB	biogenic,in-vitro
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9160591	AOQHGSNRWZXVEC-JMQGSBJISA-N	504.539	3.126	30	40	KGEB	
CCCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	11690758	APNQUJRFEMYQBH-BGABXYSRSA-N	501.543	3.396	30	40	KGEB	
COc1c(I)cc(I)cc1/C=N\N=c1[nH]c2nonc2[nH]c1=NNc1ccc(C)cc1	408721493	RRMQQHUQDMRMPY-AFPJDJCSSA-N	642.199	3.268	30	40	KGEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409305183	MCXKLVNQAZMSQD-UHFFFAOYSA-N	588.415	3.319	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1I	409328525	WZPUEYFRMOHLDI-IZZDOVSWSA-N	585.182	3.194	30	40	KGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	98046888	ORKKPOCHSNXFAL-WJOKGBTCSA-N	592.718	3.078	30	40	KGEB	
CCOc1cc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC	100937388	TZAZDQFIFVSCBY-IBCJRNFCSA-N	549.465	3.103	30	40	KGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C(=O)C(=O)N2CCOC)cc1	102889399	JTZWSYWGCKSEIA-NXLSWJSLSA-N	528.627	3.350	30	40	KGEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	245228772	FFUQTTDCNYKDLA-HJHDDIGYSA-N	515.657	3.424	30	40	KGEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC	408805997	DOAIIFOCCOXYRI-GZTJUZNOSA-N	546.317	3.377	30	40	KGEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCOCC3)c2)c1	96022119	UFIMSXJWKMGFIC-SJCQXOIGSA-N	596.731	3.345	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318867	NUBOTEHOWWKKJQ-QWUNKSFHSA-N	545.683	3.433	30	40	KGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccccc1F	102891931	DVFXLXDEQSCMIY-MOBKVPTQSA-N	502.564	3.068	30	40	KGEB	
CCOC(=O)[C@](NC(=O)Nc1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1C)(OCC(F)(F)F)C(F)(F)F	103127113	VBMYYRULVHZACM-SJORKVTESA-N	558.350	3.440	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(I)c1O	408958756	WQMFPQZITKOTPX-SYGFZAHWSA-N	689.301	3.280	30	40	KGEB	
Cc1ccc(S(=O)(=O)/N=C(/CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C(C)C)cc1	19943432	SQCLFZHUEYHWQJ-PIJNJCDPSA-N	532.732	3.475	30	40	KGEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	34378455	QBNXPXDPEWFLRU-QXHVWWCLSA-N	503.624	3.429	30	40	KGEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1OC)C(C(=O)OCC)=C(C)N=2	59418390	HOIUZMIJMHGMSK-GJFKPFFXSA-N	520.607	3.380	30	40	KGEB	
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(OS(C)(=O)=O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	72148897	VTTPPEFVGTXKDU-BYJHUQIUSA-N	732.698	3.177	30	40	KGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311333	NUJGLPRXUHKXEJ-PHNKULQFSA-N	592.534	3.373	30	40	KGEB	
COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1cc(C)ccc1C	102984394	OYZCIKANZRLIDG-ZMOGYAJESA-N	534.572	3.081	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC#N)c(Cl)c1	408943165	FGGDAARFSPABOA-OOGLCOOISA-N	592.436	3.416	30	40	KGEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c2=O)=N1	409030486	DMPAGAZQIKZDLW-FBHQFGEZSA-N	523.998	3.363	30	40	KGEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2Cc1cccc(Br)c1	100267720	PBFXQNPVMKEUKM-AUEPDCJTSA-N	532.196	3.443	30	40	KGEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222949822	LBPMOAUGAKUYNN-OAQYLSRUSA-N	513.660	3.132	30	40	KGEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N\[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)C(C)=CC(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	263607431	RYCBEGMWBUYSAD-YUXGKKPMSA-N	822.905	3.136	30	40	KGEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OCC(=O)OC	409019351	RDPRXVDBXSXXHF-FYJGNVAPSA-N	507.543	3.205	30	40	KGEB	
CCOC(=O)c1cc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)ccc1Cl	409196577	PVGIYBRCJTUYMJ-JVWAILMASA-N	541.996	3.081	30	40	KGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(I)c1	409285236	WVQGZZGLLUIZEO-UHFFFAOYSA-N	625.261	3.446	30	40	KGEB	
Cc1c(/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N	13714446	ODAIYMPTBFFVTR-NDENLUEZSA-N	514.076	3.372	30	40	KGEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)CC1	100270077	KVGTXYSCGKMBDZ-SGWCAAJKSA-N	556.689	3.108	30	40	KGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	101337554	IYOIKEFULIQPEO-HHHXNRCGSA-N	567.708	3.470	30	40	KGEB	
CCOc1cc(Br)c(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408953697	OWPPBSNWZVUXOK-XYEWMSKWSA-N	621.485	3.377	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cc(OC)c3c(c1)OCO3)C2=O	604404202	LFRDHHHTCDLSSV-FCUNYMOISA-N	566.954	3.231	30	40	KGEB	biogenic
CCOC(=O)[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc2c(c1)OCO2	4108625	KIQGYOAASREFHV-IGWUJULASA-N	527.530	3.389	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCCCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5537078	XWZKHPDPRLNVIU-ABZQKAAASA-N	548.614	3.004	30	40	KGEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	101069876	SBKQNYSXVYKUHS-AYWGPLOBSA-N	543.414	3.364	30	40	KGEB	
COc1cc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102515822	IAQVWOXEUCMERK-BUANBSPESA-N	508.575	3.042	30	40	KGEB	
CCOC(=O)COc1c(I)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408941363	CUSMWKBYJQWTOP-OSTCCFEFSA-N	740.548	3.152	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OC(C)=O)c(OCC)c1	408949734	LTZDBPWTWLTPGO-PNPAMGJOSA-N	696.495	3.136	30	40	KGEB	
COc1ccc2c(CCN/C(=N\C(=O)CN3C(=O)c4ccccc4C3=O)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758521	WFQXXSIHHPWETJ-UHFFFAOYSA-N	525.569	3.006	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C	102878460	SNWJWCWKVOBMOA-IAMBOQNYSA-N	513.591	3.199	30	40	KGEB	
CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC	257198406	MWEAFEMMGZZNAA-JJDSDHOGSA-N	824.925	3.406	30	40	KGEB	biogenic,in-vitro
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	408763299	ISVRKROLTQMKPJ-HZHRSRAPSA-N	519.557	3.382	30	40	KGEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)NC1=S	408901422	FCESKXVARFOGKL-CXUHLZMHSA-N	578.384	3.390	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC(=O)O)c(Br)c1	408957194	SJMYTSGEJLXCIZ-OVWWEBQFSA-N	700.337	3.196	30	40	KGEB	
CN(C)[S@](=O)(O)=C1C=CC(=NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)C=C1	409415999	FWURSVQZPQNRDU-UHFFFAOYSA-N	503.009	3.061	30	40	KGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	12615746	RHEZZPHGUBDNII-VWLOTQADSA-N	510.587	3.321	30	40	KGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc3c(c(OC)c2OC)OCO3)c1	85412605	UBYRLEBJRSSBCA-NRFANRHFSA-N	521.526	3.306	30	40	KGEB	
Cc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	98047956	VCTZXIFXOMPQBS-SANMLTNESA-N	553.681	3.080	30	40	KGEB	
CCN(CC)C(=O)[C@H]1CCCN(c2ccccc2/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1	100055758	LLADSOKFAWVAJC-ATGXDJACSA-N	572.688	3.147	30	40	KGEB	
O=C(/C=C\c1ccc2c(c1)OCCOCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCOCCO2	107070520	DWJIUBVDGSMUAZ-RJRFIUFISA-N	588.650	3.225	30	40	KGEB	
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	150400152	CVOMQWXVHVCKHH-KWXIBIRDSA-N	653.758	3.415	30	40	KGEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	254119811	IXQKXEUSCPEQRD-SDRJRMCGSA-N	558.712	3.499	30	40	KGEB	endogenous,in-man
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2cc(Br)c(O)c(Br)c2)cc1	408721522	SCKJGLANZNLSIL-WNFQYIGGSA-N	534.172	3.281	30	40	KGEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OCC(=O)O)cc2)cc(OC)c1OC	18198101	HKDHSABXHHEMBH-MYYSRTQBSA-N	506.515	3.183	30	40	KGEB	
COC(=O)C1=C(N)n2c(s/c(=C\c3cc(Br)ccc3F)c2=O)=C(C#N)[C@H]1c1cc(Br)ccc1F	100050856	FBKXWFAOJJVGJS-CTUYBLSSSA-N	609.246	3.314	30	40	KGEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317646	PNFVDAXPODRUKZ-TUUYGLIOSA-N	531.656	3.392	30	40	KGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OC(C)=O	409405086	GEHPDGVETFOOGL-TXFQPVFDSA-N	512.154	3.287	30	40	KGEB	
CN(C)S(=O)(=O)c1cc(NC(=O)CO/N=C/C(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl	12652515	UVYXMSTZOPHIRL-YSURURNPSA-N	506.890	3.189	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	85413589	ZEGONTAJBXEJRZ-DEOSSOPVSA-N	526.586	3.404	30	40	KGEB	
COC1=C2CC(=CC1=O)NC(=O)C(=O)C/C=C\CC[C@H](OC)[C@@H](OC(N)=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C[C@H](C)C2	100504487	VJUPWHCXVOBLIL-VMLHLDQGSA-N	576.687	3.023	30	40	KGEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311341	NUJGLPRXUHKXEJ-PXKLUGQNSA-N	592.534	3.373	30	40	KGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102865240	VOWJNXUUVHCYJF-NPJIAGGLSA-N	510.587	3.247	30	40	KGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(I)cc(I)c2O)cc1	104228362	JWDZHJMUZDGPHP-CAOOACKPSA-N	542.136	3.222	30	40	KGEB	
C=CCn1cc(/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408939183	AZNWGSXVDWHUBU-LUVJPBDYSA-N	547.612	3.348	30	40	KGEB	
COc1ccc2c(CCNC(=NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758531	JGSKIQDGPYWJDO-SFHVURJKSA-N	539.596	3.395	30	40	KGEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21	106022275	NVTNLJZKLBFXCY-YMSRPXOMSA-N	509.653	3.390	30	40	KGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(I)c1	409279116	FZDJNOAMUDBLKI-UHFFFAOYSA-N	611.234	3.192	30	40	KGEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c([N+](=O)[O-])c1	409311467	GFBVVQWFMSSQKA-LBPRGKRZSA-N	502.325	3.327	30	40	KGEB	
CC(=O)OC[C@@H]1O[C@@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5956111	IEAUJZRVZPBRTJ-NPHOHLEASA-N	586.619	3.484	30	40	KGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1	100727478	KSRRSYPFLVJTSF-ZCCPQQFYSA-N	543.645	3.490	30	40	KGEB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccccn4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	118918175	RRWSEHJDPHFVMP-JYOQMIMBSA-N	624.775	3.246	30	40	KGEB	
C#CCOc1cc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC	524732108	XNIBJERGHBRPTK-GPUOSQHSSA-N	648.068	3.210	30	40	KGEB	biogenic
COc1ccccc1[C@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCN1CCOCC1	8897273	XTMUOEYZXREFDN-VWLOTQADSA-N	502.571	3.100	30	40	KGEB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=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	70697206	LPYOTLGAPDTHHE-CJHXIQTOSA-N	623.743	3.013	30	40	KGEB	biogenic
CCOc1cc(Br)c(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311201	SJJCIVPXPNWNTF-KBPHNNNPSA-N	503.440	3.258	30	40	KGEB	
CN1C(=O)S/C(=C\c2cc(I)c(OCC#N)c(I)c2)C1=O	408808216	FFNJTCZEVZYHKH-POHAHGRESA-N	526.093	3.464	30	40	KGEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409240813	PZDCZWQZJNGBEY-LDADJPATSA-N	528.359	3.400	30	40	KGEB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	575448095	ODZDNKWGVJPVBP-DPPGTGKWSA-N	502.640	3.165	30	40	KGEB	
COc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2-c2ccccc2)c1	9290691	ASKJTTSOMSSNIH-OMFIHYDWSA-N	513.575	3.067	30	40	KGEB	
COc1cccc(/C=N/Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)c1O	14921265	AXTFQNHJIQKXOB-YDZHTSKRSA-N	500.357	3.375	30	40	KGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24192912	NPTDPNDHTHWLIM-NDEPHWFRSA-N	522.001	3.327	30	40	KGEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	59409995	SHERYDHOTYZNHC-VMQZRNOSSA-N	541.689	3.028	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)cc1OC	100255318	UUTWZHZCSXKOPB-QFIPXVFZSA-N	551.552	3.315	30	40	KGEB	
CCCCn1/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102469660	APNQUJRFEMYQBH-KRUMMXJUSA-N	501.543	3.396	30	40	KGEB	
CC(=O)CCC(=O)O[C@@H]1[C@@H](NOC(C)=O)[C@H](Sc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21	17146154	YYXWDGMDJRAKKB-LHKDEEGGSA-N	515.584	3.335	30	40	KGEB	
Cc1ccc(S(=O)(=O)/N=C(/CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C(C)C)cc1	19943428	SQCLFZHUEYHWQJ-ORDRXGECSA-N	532.732	3.475	30	40	KGEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147472	ADJBYVHQLPNOME-SSEXGKCCSA-N	531.609	3.073	30	40	KGEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccsc1	70692273	VKBOHJHIWYNRGG-KZRSSFNRSA-N	555.693	3.267	30	40	KGEB	biogenic
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)cc1OC	101307898	KZMWYGHNEGLNIK-JITNXMJGSA-N	525.446	3.310	30	40	KGEB	
C=CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408955798	QVGUWINHXMWEAY-GCKFMUFSSA-N	650.470	3.377	30	40	KGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(I)c(O)c(OCC)c2)C1=O	409080958	OOJWGHQZAJUNQF-LCYFTJDESA-N	517.341	3.353	30	40	KGEB	
Cc1nc(Nc2nc(C(=O)NCc3cccc(CN4CCOCC4)c3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294888	VWVBYAOFRCOQKH-QHCPKHFHSA-N	546.701	3.450	30	40	KGEB	
COc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/n1c(=O)c(C(C)(C)C)nn2cnnc12	1105695	FXCXGLLPCCRFIK-RPPGKUMJSA-N	525.363	3.456	30	40	KGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301544	GBTDXEDZKOOXSH-IIQCZNOZSA-N	517.673	3.394	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	103786877	PWHAXUKUYDUHPL-ZDQFFALBSA-N	533.606	3.108	30	40	KGEB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2C#N)c1	409379480	YDKASTGVLDEZMW-GOTSBHOMSA-N	518.478	3.050	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@H]3c1ccc(O)cc1)C2=O	604405335	ZHRDKQXWUNUEDT-IKBQRWJCSA-N	508.918	3.199	30	40	KGEB	biogenic
COc1cc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	9302100	KJLYJQAYQGKWOF-MOBKVPTQSA-N	510.543	3.451	30	40	KGEB	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1	96306657	JNMDEFYHJOYFND-BRJLIKDPSA-N	511.380	3.008	30	40	KGEB	
CCCc1ccc(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(N(C)C)c([N+](=O)[O-])c3)c(=O)n2CCCOC)cc1	97981812	JKONEZNZVVJQSW-VJFHARHYSA-N	534.638	3.259	30	40	KGEB	
Nc1c(S(=O)(=O)OCC(F)(F)C(F)F)cc(S(=O)(=O)OCC(F)(F)C(F)F)cc1S(=O)(=O)OCC(F)(F)C(F)F	97982988	VALHCNMYYAWECF-UHFFFAOYSA-N	675.444	3.086	30	40	KGEB	
COC1=C2CC(=CC1=O)NC(=O)C(=O)CC=CCC[C@H](OC)[C@@H](OC(N)=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C[C@H](C)C2	263583720	VJUPWHCXVOBLIL-VEHSWNDZSA-N	576.687	3.023	30	40	KGEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	32507587	RFLRKUFMWVQKJB-PLVXAOEYSA-N	500.520	3.438	30	40	KGEB	
CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1C[C@@H]1CCCO1	96022141	KMASBDKFPLCIFP-LNJNANPZSA-N	551.650	3.056	30	40	KGEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317821	PGJGIVVFCDDKBN-JFOZHCFESA-N	530.384	3.274	30	40	KGEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317870	QLOZPSRMUSZABB-RQIDFLJBSA-N	542.420	3.144	30	40	KGEB	
COc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1	103128342	AFVGVLOWUJCZPB-UHFFFAOYSA-N	624.697	3.114	30	40	KGEB	
CC(C)[C@@H](NC(=O)CCC(=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)C(=O)N[C@H](C(=O)O)c1ccccc1	150344790	CZYFGJSZHBPKMW-CCBOFKEVSA-N	694.822	3.196	30	40	KGEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2nc(N)n[nH]2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547208859	QQTICRJZDYBDOC-WGUCQXFTSA-N	626.022	3.011	30	40	KGEB	biogenic
CCCCC(=O)N1C2=C(C(=O)c3ccccc32)[C@H](c2cccc([N+](=O)[O-])c2)c2c1n(C)c(=O)n(C)c2=O	2440759	KQAQASMOPOSMJP-FQEVSTJZSA-N	500.511	3.269	30	40	KGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4[N+](=O)[O-])n(CCCOC(C)C)c3nc12	9242402	AJJQJUXAGCWWFC-BYNJWEBRSA-N	500.515	3.294	30	40	KGEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	85907167	IJZDOQVNDUAEQV-NDUCHVENSA-N	506.665	3.141	30	40	KGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301587	VZGATCJPRDPGNH-JVZWFSMOSA-N	510.682	3.049	30	40	KGEB	
CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	150344770	ARGSAHDGPPMQOI-LZOSPBROSA-N	651.753	3.317	30	40	KGEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C	257474671	LMJMTWXDWFWZHV-BJLYRNFESA-N	560.728	3.291	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)cc1	408844848	DDIHDGRGSRIBBN-IGSWSUAKSA-N	504.564	3.092	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)cc(Cl)c1O	408953622	OVDALVCGHHXREK-HYZBOETOSA-N	553.399	3.220	30	40	KGEB	
COC(=O)[C@@H]1[C@]2(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]3(C=O)C2=C[C@]2(C)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C	514288005	JEHYCVQFODYUES-CGHPRKIVSA-N	532.630	3.365	30	40	KGEB	biogenic,in-vitro
CC(C)[C@@H](NC(=O)CNC(=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	12659521	UIDVJMXFGYZPGV-OLHXIIITSA-N	517.667	3.024	30	40	KGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O	217336168	PPECFUNMFLWSTN-DOXDJQKLSA-N	501.620	3.257	30	40	KGEB	
O=C(COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1)N1CCOCC1	408730102	NDXRAEMAMOLIKI-VUTHCHCSSA-N	519.623	3.422	30	40	KGEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770167	UGDUEVYZIWXULA-VPVLBGOXSA-N	628.501	3.489	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC(=O)OC)c(I)c1	408946845	ISFPRKKOOLGJMV-RCMVPCBXSA-N	761.364	3.126	30	40	KGEB	
C#CCOc1c(I)cc(/C=N/N2C(=O)CSC2=S)cc1I	409341829	AEJRXQUDYAXPLK-OMCISZLKSA-N	542.161	3.102	30	40	KGEB	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC	521205776	JTSDBFGMPLKDCD-GHBPJQMLSA-N	869.147	3.341	30	40	KGEB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CCN3CCCCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	70697332	SAOIEZMVCXDDFC-CPXDYVAVSA-N	514.707	3.256	30	40	KGEB	biogenic
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	82191057	XNHRBIJAGRMSSF-HVXHYHBXSA-N	632.622	3.318	30	40	KGEB	
CN1/C(=C\C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(C)(C)c2ccccc21	97980047	UPUAIGDZFOXGLT-QQXSKIMKSA-N	540.638	3.282	30	40	KGEB	
N=C(N)NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)cc1	100257867	MMUPNFDLRJKKHE-FQEVSTJZSA-N	528.949	3.434	30	40	KGEB	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=N)C(N)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245190558	QIHXROBNYFPZNR-PBOQBCLWSA-N	709.793	3.102	30	40	KGEB	
COc1c(I)cc(I)cc1/C=N\N=c1[nH]c2nonc2[nH]c1=Nc1ccc(F)cc1	408721738	XYDRWDFLKXJHPM-UYOCIXKTSA-N	631.147	3.403	30	40	KGEB	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1OC	9374206	VMNOZWAWLPWGOD-QHCPKHFHSA-N	505.527	3.340	30	40	KGEB	
CCOC(=O)Cn1c(C)c(/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408946306	INDNWCBEFRCLJF-IXKILSOOSA-N	607.664	3.033	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(Br)s1	408948477	KISYVYRHFITNDY-NANPPUGASA-N	553.435	3.031	30	40	KGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OC(C)=O)c(OCC)c1	408949738	LTZDBPWTWLTPGO-SIRAEACFSA-N	696.495	3.136	30	40	KGEB	
CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408958028	UVPXMSBFTKYYAB-SVRGBRSRSA-N	556.616	3.005	30	40	KGEB	
CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc(I)c1OCC(N)=O	409335549	JXPAHFCEBNZVJE-OEIYLCOHSA-N	529.381	3.428	30	40	KGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C	409350154	SXZQJZZEIKJKPA-HXUWFJFHSA-N	548.669	3.467	30	40	KGEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1O[C@@H](C)C(=O)OCC	409400560	UATMEWWYNZWOSR-CCRNYGKSSA-N	512.515	3.227	30	40	KGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c(OCC)c4)c(=O)n32)cc1	2189736	JLVZVSNUUYLWMN-ZDQFFALBSA-N	520.607	3.467	30	40	KGEB	
COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318870	NUBOTEHOWWKKJQ-PNZMNKQSSA-N	545.683	3.433	30	40	KGEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NC[C@H]3CC[C@H](C(=O)NCCO)CC3)c(C)c2cc1Cl	101420554	WBFJJMNWGKZUFW-HDICACEKSA-N	505.011	3.283	30	40	KGEB	
CN1/C(=C/C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)(C)c2ccccc21	103099905	STXUZGSUCUYFFU-XIEYBQDHSA-N	512.628	3.064	30	40	KGEB	
NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)CC1	150375975	OEAKXRSJKXXDLH-UZWMFBFFSA-N	650.718	3.157	30	40	KGEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	224740857	QWPXBEHQFHACTK-HGDRGMIVSA-N	565.063	3.117	30	40	KGEB	
C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)C[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3OC(C)=O	253505618	YBAWMVOLVAQCKM-XQBBFQBVSA-N	518.603	3.322	30	40	KGEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCC#N	408945462	HOOAJNVBMIZPLV-BTDJXBJFSA-N	592.436	3.416	30	40	KGEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)ccc1O	409336945	RGULENPERYPKLV-AQIZGWBQSA-N	520.607	3.250	30	40	KGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1	408857622	VLAGEFFEOGHVMC-FQWPPLDYSA-N	505.552	3.271	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(Br)s1	408948482	KISYVYRHFITNDY-YNKHZBRRSA-N	553.435	3.031	30	40	KGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1C	17147015	JMWGMYJLCVOWLJ-XMMPIXPASA-N	510.587	3.321	30	40	KGEB	
COc1cc(/C=N/Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)ccc1OCC(=O)O	100059675	HFMJPXHSXLOFCR-LGJNPRDNSA-N	572.420	3.441	30	40	KGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1	102872761	ZABWNFSUDUFIAK-SBXHHDGASA-N	502.571	3.341	30	40	KGEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC	102982456	KPSAHNJWVQQPDE-FSJBWODESA-N	545.486	3.465	30	40	KGEB	
COC(=O)[C@H]1C[C@H](O)CN1C(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	118918576	IZJKGRBRKWWWLE-BPLDQPCISA-N	515.647	3.345	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1	408947793	JQOQZWSDAYJFIY-IRFUYVAMSA-N	578.578	3.165	30	40	KGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)N2CCOCC2)c1	1531234481	ZCBWKODCUWKKSI-CVKSISIWSA-N	513.392	3.231	30	40	KGEB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2ccccc21	100873313	NVPAEEMDTOAMIQ-PNHLSOANSA-N	511.629	3.298	30	40	KGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	101864286	GWMQVPAKOKSDJS-SBXHHDGASA-N	509.559	3.384	30	40	KGEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cn(CC#N)c5ccccc45)c(=O)n32)cc1OCC	408956178	ZBDDVJZQXCMKNJ-OMXAIKKXSA-N	542.617	3.294	30	40	KGEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)c(OC)c1	9425105	XWWIKXFMVQZLGD-KBKYJPHKSA-N	517.373	3.252	30	40	KGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(CCC)c2ccccc23)cc1	24147865	QQECMCIVRRJEAR-SSEXGKCCSA-N	531.609	3.073	30	40	KGEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1	38172546	YCPSNYLKJNKHKU-WSDLNYQXSA-N	515.328	3.274	30	40	KGEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)NCCC2=CCCCC2)c1=O	101241122	IIVKKLWRRZHIDN-UHFFFAOYSA-N	544.608	3.015	30	40	KGEB	
COc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313749	CILOJGNIQSNGOS-PNZMNKQSSA-N	545.683	3.433	30	40	KGEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1C	102879126	PKIFDGZZWHDTLB-BUANBSPESA-N	513.591	3.199	30	40	KGEB	
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O	253499449	HGJKGQUGPACAGO-MVWQQUOVSA-N	624.775	3.246	30	40	KGEB	biogenic
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(O)c(I)c1	408959143	YMDITBXLLFOGDQ-HYZBOETOSA-N	689.301	3.280	30	40	KGEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(I)cc(I)c1OC	409128410	DWGKWHWSBCQUIX-CYBMUJFWSA-N	581.144	3.369	30	40	KGEB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	17145736	JTPVDMVNAOFKNC-XXMKCSCWSA-N	517.607	3.443	30	40	KGEB	
CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(OC)c3)n(-c3ccccc3)c2=O)cc1OC	101223151	XXZPBLLVPRJTDG-YIYCWRHBSA-N	527.602	3.457	30	40	KGEB	
FC(F)(F)C1(C(F)(F)F)O[I+]2(OC(C(F)(F)F)(C(F)(F)F)c3ccccc32)c2ccccc21	231948153	YSJJAHSEXXMVFL-UHFFFAOYSA-N	611.140	3.417	30	40	KGEB	
C=C1C(=O)[C@@]23[C@H](OC(C)=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	245241179	YOYFIXDRWBRSOW-GUWAISEOSA-N	576.639	3.007	30	40	KGEB	
CCNC(=S)N/N=C/c1cc(I)c(OCC)c(I)c1	409372239	JPZUOKWYGATJJU-FRKPEAEDSA-N	503.147	3.112	30	40	KGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1ccccc1	409403267	HJNJINJNOLWPCD-WWLNLUSPSA-N	571.371	3.458	30	40	KGEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	8383695	BGHZBFANBLRGNE-VWLOTQADSA-N	508.571	3.157	30	40	KGEB	
O=C1/C(=N\Nc2ccccc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c21	100367914	JTLZZMCBJJNFAR-DICXZTSXSA-N	571.380	3.062	30	40	KGEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310584	MMAYYJCYSZCXMB-YNNLNTILSA-N	511.666	3.382	30	40	KGEB	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	118921696	INXTZNZYPHZPHA-MNNJGFKFSA-N	624.775	3.246	30	40	KGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC1	118929045	FBZOPBPGENPPHF-HKLYBZENSA-N	595.605	3.491	30	40	KGEB	
COCc1nc([C@H](N/C=C2\C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)c2ccc(OC)cc2)n[nH]1	1547139503	RLINEJUAHQJHDK-QFFVDRFMSA-N	597.024	3.385	30	40	KGEB	
CC(=O)OC[C@H]1O[C@@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5956109	IEAUJZRVZPBRTJ-LZPKFASSSA-N	586.619	3.484	30	40	KGEB	
COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8897630	VVVJYKKEPRTRPN-AREMUKBSSA-N	516.598	3.490	30	40	KGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	38139800	BMHQXRZEFATIHY-SANMLTNESA-N	538.597	3.166	30	40	KGEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccs1	113831325	CEIYFDVLOKCWNI-PCLIKHOPSA-N	509.592	3.044	30	40	KGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21	8684001	QOFFFORYXPFINK-SGEDCAFJSA-N	568.702	3.419	30	40	KGEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	97939680	PDQVVNCQRZRKFZ-LIUKBUMOSA-N	534.587	3.218	30	40	KGEB	
C#CCCCC(=O)O[C@@H](C(=O)c1ccccc1)c1cccc(OCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)c1	230492442	KFKYTMUGBNTGFC-PQKHWSPQSA-N	736.888	3.328	30	40	KGEB	
CCCCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408941933	DEHIWDXYENXJSK-AVMFPXLXSA-N	570.643	3.395	30	40	KGEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C1=O	409006308	IWKXHSGCFGPMLY-MOSHPQCFSA-N	511.552	3.417	30	40	KGEB	
CCCCN1C(=O)[C@@]2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	102682319	DNXZWSFFMAROKN-FWCRAJETSA-N	518.566	3.359	30	40	KGEB	
CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CCC(=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)C(C)C	150409331	BXYCHALWKHBQHG-OIWQODCVSA-N	752.902	3.250	30	40	KGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O[C@H](C)CC)cc1	408950295	MGCKKKYAYSAEMQ-WUMORSQQSA-N	540.617	3.384	30	40	KGEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	408956963	ZJQTXXJWLQRVNH-OVCLIPMQSA-N	513.300	3.255	30	40	KGEB	
CC(=O)Nc1ccc(S(=O)(=O)NC2=C([n+]3ccn(CCC(C)C)c3)C(=O)c3ccccc3C2=O)cc1	13583356	AZGHPNJTZYSQQZ-UHFFFAOYSA-O	507.592	3.006	30	40	KGEB	
O=C1CSC(N/N=C2/S[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)N2Cc2ccco2)=N1	16807514	VVUNXDUMBCGGSY-LRNUDVLQSA-N	511.507	3.261	30	40	KGEB	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1	27552002	JUDYSKIKFRGNPR-YJCKXXIQSA-N	506.334	3.073	30	40	KGEB	
O=S(=O)(c1ccc(NC(=S)N/N=C/c2c[nH]c3ccc(Br)cc23)cc1)N1CCOCC1	3256535	YWMWXUDBIBZQGG-YDZHTSKRSA-N	522.450	3.272	30	40	KGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	8383691	BGHZBFANBLRGNE-RUZDIDTESA-N	508.571	3.157	30	40	KGEB	
CCCCCCCCOC(=O)[C@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](O)c1ccccc1	8686166	BUJQWGJSJATKQK-FTJBHMTQSA-N	547.674	3.175	30	40	KGEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	16742285	LQAGKNNDMGSWOY-PMERELPUSA-N	527.577	3.420	30	40	KGEB	
CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(F)cc1	100228133	SMJGBNVHVFVQRV-RDRPBHBLSA-N	537.596	3.108	30	40	KGEB	
O=C(O)[C@H]1O[C@H](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O	1570007661	UZMXIMHOMUBIEV-XDUWNTRXSA-N	640.239	3.295	30	40	KGEB	
C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@H](C(C)(C)O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@@H]2O)C1=O	1772591215	LWGWBHJSZDTKRS-OKLZOUQVSA-N	588.694	3.279	30	40	KGEB