smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCn1c(O)c(C(c2ccccn2)c2c(O)n(CC=C)c(=O)[nH]c2=O)c(=O)[nH]c1=O	59417369	WDWMEEYSZXASPV-UHFFFAOYSA-N	425.401	-0.255	30	40	IBEB	
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]12	111327805	GLFJCEVWKWQSJP-NFPJYQRNSA-N	442.424	-0.595	30	40	IBEB	
CN1CCN(CCCN2CNC(=NS(=O)(=O)c3cccc4nsnc34)NC2)CC1	40387488	QTZZIYVSVUQHAL-UHFFFAOYSA-N	438.583	-0.217	30	40	IBEB	
O=C(NCCCC(=O)ON1C(=O)CCC1=O)NCCCC(=O)ON1C(=O)CCC1=O	605822551	XZSQCCZQFXUQCY-UHFFFAOYSA-N	426.382	-0.940	30	40	IBEB	
C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1	9577093	CRALCHKZWBIZQF-MRXNPFEDSA-N	427.479	-0.141	30	40	IBEB	
COc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(C(=O)O)c1OC	83293014	GJNLUEQYOLTEMB-UKWGHVSLSA-N	446.420	-0.413	30	40	IBEB	
Cn1c(=O)c2c(nc(N/N=C3/C(=O)NC(=O)N=C3O)n2Cc2ccc(F)cc2)n(C)c1=O	17251568	FKIXRBUEBRFTAT-UHFFFAOYSA-N	442.367	-0.405	30	40	IBEB	
CC1=CC(=O)C[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]1(O)/C=C/C(C)=C/C(=O)O	35465974	NDFUYJPVVCJYNZ-MHKDZSOOSA-N	442.461	-0.954	30	40	IBEB	biogenic,in-vitro
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	102229720	JYHCQVWYCGHXGP-BPPSBWQWSA-N	444.440	-0.371	30	40	IBEB	in-vitro
Nc1nc(O)c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	254762099	CDZOFNXZEFGZRU-JDTTZNEISA-N	446.380	-0.920	30	40	IBEB	
Nc1ncnc2c1nc(N/N=C/c1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	85879957	VGDHNEMIDQJOIQ-YGFHNYTESA-N	430.381	-0.626	30	40	IBEB	
C=C(C(=O)O[C@H]1C[C@]2(C)[C@@H](O)CC[C@@H](C=O)[C@H]2[C@@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	35271195	KCSPYQSCNFOIII-ZMKDQOJFSA-N	426.462	-0.490	30	40	IBEB	biogenic,in-vitro
COC1=CC(=O)N(C(=O)[C@H]2CSC([C@@H](CO)NC(=O)c3csc(/C=N\O)n3)=N2)C1	101110547	VQQNQKXWJMRPHT-DDRJOKJZSA-N	439.475	-0.545	30	40	IBEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]3C[C@@H]12	217355510	OLTZZXRGVSYTGW-MSPAGHCUSA-N	427.538	-0.332	30	40	IBEB	
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	271778042	RPRXAHFLWOCXQL-HEMWUFRKSA-N	444.440	-0.504	30	40	IBEB	
N#Cc1nn(-c2ccc(-c3ccc(-n4nc(C#N)c(=O)[nH]c4=O)cc3)cc2)c(=O)[nH]c1=O	16429404	FBFSVGMDBHRPBO-UHFFFAOYSA-N	426.352	-0.435	30	40	IBEB	
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	35024605	JBIWCJUYHHGXTC-UWBHHPJMSA-N	444.440	-0.348	30	40	IBEB	
CC(=O)N(O)CCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(O)c1O)[C@@H](C)O)C(=O)O	14827498	KCWDMHXDGAWLOA-LQJRIPTKSA-N	427.410	-0.836	30	40	IBEB	biogenic
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	256003949	UEVKMCOZLJYVNG-KUSXPZNISA-N	444.440	-0.504	30	40	IBEB	
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	135883177	JYHCQVWYCGHXGP-BWBANNJJSA-N	444.440	-0.371	30	40	IBEB	
COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2SC1	38321403	WYUSVOMTXWRGEK-LMCFTXQDSA-N	427.464	-0.539	30	40	IBEB	
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	271778035	RPRXAHFLWOCXQL-HDPJUZMGSA-N	444.440	-0.504	30	40	IBEB	
Cn1c(N)c(/N=C\c2ccc(/C=N/c3c(N)n(C)c(=O)n(C)c3=O)cc2)c(=O)n(C)c1=O	17380923	DSADGFUQJSFURJ-NFXRTZMGSA-N	438.448	-0.853	30	40	IBEB	
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21	271778055	RPRXAHFLWOCXQL-VZBACUBKSA-N	444.440	-0.504	30	40	IBEB	
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	255974306	GLFJCEVWKWQSJP-SDGLPNPPSA-N	442.424	-0.595	30	40	IBEB	
CN(C)c1ccc(C=NNc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	253531952	STHKNNLRWCJMPL-MBMVNNNZSA-N	444.452	-0.762	30	40	IBEB	
CC(C)OC[C@@H](O)Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	9445699	FRYFEQOAYMYWOB-NSHDSACASA-N	441.448	-0.023	30	40	IBEB	
O=C(O)c1nnn([C@H]2CO[C@@H]3[C@@H](OS(=O)(=O)c4ccccc4)CO[C@H]32)c1C(=O)O	73633215	XOVXZFYKTCNTBS-TXFQPVFDSA-N	425.375	-0.213	30	40	IBEB	
C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	8034239	JBIWCJUYHHGXTC-IPJAVASBSA-N	444.440	-0.348	30	40	IBEB	in-vitro
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](NCCCN3CCOCC3)[C@H]3CO[C@@H]2O3)cc1	38583074	KIPZUOHRYRCMSU-OUUBHVDSSA-N	442.534	-0.135	30	40	IBEB	
COCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOC)c3csc(N)n3)[C@H]2SC1	3830455	WYUSVOMTXWRGEK-TVQRCGJNSA-N	427.464	-0.539	30	40	IBEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(C(=O)O)c1OC	9070589	GJNLUEQYOLTEMB-AWQFTUOYSA-N	446.420	-0.413	30	40	IBEB	
COCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@@H]2SC1	31274350	WYUSVOMTXWRGEK-CNZTYBQJSA-N	427.464	-0.539	30	40	IBEB	
N/C(=N\[N+](=O)[O-])NCCC[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O	41107664	PXWBCBHMMITAPB-LBPRGKRZSA-N	428.427	-0.821	30	40	IBEB	
C[C@@H]1OC(=O)C2=C1CS[C@H](CNC(=O)/C(=N\OCC(=O)O)c1csc(N)n1)N2	103544063	VGFXYCFOQOJNFI-XUHPYEHSSA-N	427.464	-0.491	30	40	IBEB	in-vitro
CN(C)c1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	16186380	JAGIARWKUGPFTQ-FJKURUNVSA-N	429.437	-0.757	30	40	IBEB	
Nc1ncnc2c1nc(N/N=C/c1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	85879947	VGDHNEMIDQJOIQ-VGKAJPLXSA-N	430.381	-0.626	30	40	IBEB	
C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	13783443	MHIGBKBJSQVXNH-MLIDHKFDSA-N	442.424	-0.438	30	40	IBEB	biogenic
C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	35024607	JBIWCJUYHHGXTC-CAXGTTPFSA-N	444.440	-0.348	30	40	IBEB	
CN(C)c1ccc(C=NNc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1	253531950	STHKNNLRWCJMPL-LRCAOYNASA-N	444.452	-0.762	30	40	IBEB	
CC1=C2C[C@](O)(C(C)(C)O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H](C)[C@H]2CC1=O	253389080	HVAVGMDRUJHUOH-OLXFALHPSA-N	430.494	-0.991	30	40	IBEB	biogenic,in-vitro
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]12	256010998	XIYOPDCBBDCGOE-BMWPDRKBSA-N	442.424	-0.595	30	40	IBEB	
C=CCNC(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1	13100713	JIECTIIJXHIXER-UHFFFAOYSA-N	426.451	-0.132	30	40	IBEB	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]12	90424174	OFVLGDICTFRJMM-YYTVRVKUSA-N	444.440	-0.214	30	40	IBEB	
N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3C[C@@H]1CCCO1	25387179	VJGHTHNBTCVFIE-NSHDSACASA-N	427.465	-0.475	30	40	IBEB	
COC(=O)NN1C(C)=C(C(=O)OC)C2(C#N)C(C(=O)OC)=C(C)N(NC(=O)OC)C12N	31829838	IBLURSXSSOWVCQ-UHFFFAOYSA-N	438.397	-0.824	30	40	IBEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1	84310227	KATDDYRTKVUHIP-UHFFFAOYSA-N	445.457	-0.798	30	40	IBEB	
CCOc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1O	35188417	JNCRHPSBJBTLRV-GEYPVCLCSA-N	446.420	-0.719	30	40	IBEB	
Nc1nc(O)c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	254762101	CDZOFNXZEFGZRU-SDBHATRESA-N	446.380	-0.920	30	40	IBEB	
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	271778049	RPRXAHFLWOCXQL-ICIOMLFKSA-N	444.440	-0.504	30	40	IBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4ccccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12	256601868	TVVWUXKFQRBYIK-LUOCDKBDSA-N	444.440	-0.949	30	40	IBEB	
CC(C)(C)OC(=O)N[C@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O	100362611	JZPUCCDOHQIGSG-SNVBAGLBSA-N	441.393	-0.126	30	40	IBEB	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]12	253369769	HYMAKZYMIDUXML-JZCIAKSHSA-N	428.478	-0.602	30	40	IBEB	biogenic,in-vitro
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21	139456775	UEVKMCOZLJYVNG-PVCFSAQTSA-N	444.440	-0.504	30	40	IBEB	
COC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC	77285147	KUJDHYOKKOEQDI-QWRGUYRKSA-N	435.499	-0.463	30	40	IBEB	in-vitro
COC(=O)CC/C(=N/NC(N/N=C(/CCC(=O)OC)C(=O)OC)SC)C(=O)OC	35193486	WTOJWFFEZYXFKN-IWSCKCOWSA-N	434.471	-0.223	30	40	IBEB	
CC1=CC(=O)C[C@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(O)/C=C/C(C)=C/C(=O)O	35465980	NDFUYJPVVCJYNZ-ZZJHQCQJSA-N	442.461	-0.954	30	40	IBEB	biogenic,in-vitro
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21	252586752	SGKRLCUYIXIAHR-VZBACUBKSA-N	444.440	-0.504	30	40	IBEB	
COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1OC	8964846	VXUKDVBPBWVORY-DOGBCNCTSA-N	445.436	-0.517	30	40	IBEB	
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	256003950	UEVKMCOZLJYVNG-POABYJMKSA-N	444.440	-0.504	30	40	IBEB	
COCCN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	12884307	UIRHCKHCCUYFKT-UHFFFAOYSA-N	435.462	-0.741	30	40	IBEB	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1	77287068	ZDMZWMRTKADQNC-HBWVYFAYSA-N	441.447	-0.711	30	40	IBEB	in-vitro
COC1=CC(=O)N(C(=O)[C@H]2CSC([C@H](CO)NC(=O)c3csc(/C=N/O)n3)=N2)C1	14417585	VQQNQKXWJMRPHT-YNYXEJBLSA-N	439.475	-0.545	30	40	IBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(N)cc(F)c4C[C@H]3C[C@@H]12	84690399	SQYLTQVZEBFMMP-AYYJOUFOSA-N	447.419	-0.158	30	40	IBEB	
COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1OC	8964848	VXUKDVBPBWVORY-UZNLVSKRSA-N	445.436	-0.517	30	40	IBEB	
C=CCNC(=O)CN1CCN([C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	22013914	HZUVSUWHMUJMRO-INIZCTEOSA-N	437.566	-0.699	30	40	IBEB	
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]12	255974305	GLFJCEVWKWQSJP-RCPYDYOJSA-N	442.424	-0.595	30	40	IBEB	
CC1=CC(=O)C[C@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]1(O)/C=C/C(C)=C/C(=O)O	35465976	NDFUYJPVVCJYNZ-VVYOXVJQSA-N	442.461	-0.954	30	40	IBEB	biogenic,in-vitro
CCOc1ccc(/C=N\Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1O	35188416	JNCRHPSBJBTLRV-GXBZQVFASA-N	446.420	-0.719	30	40	IBEB	
Nc1nc(O)c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	254762097	CDZOFNXZEFGZRU-CKRXIKOQSA-N	446.380	-0.920	30	40	IBEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@@H]2O)cc1	4743783	ABXIVLODWQEOCW-YPHNTLSLSA-N	437.434	-0.965	30	40	IBEB	
COc1cc(/C=N/Nc2n[nH]c(=O)[nH]c2=O)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	14360273	IQUSKSNJGOHLFH-ONOISBGZSA-N	432.437	-0.073	30	40	IBEB	
CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3C#N)CC1)C2=O	23718260	STYXQIUHLAZYGX-UHFFFAOYSA-N	446.533	-0.162	30	40	IBEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)c1	16559462	SAGDJBNEPHQKNT-OAHLLOKOSA-N	442.515	-0.210	30	40	IBEB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)N1CCOCC1	96792874	RQZIIMTUYIVNRG-YUQALFBESA-N	427.482	-0.187	30	40	IBEB	
COC1=CC(=O)N(C(=O)[C@@H]2CSC([C@@H](CO)NC(=O)c3csc(/C=N/O)n3)=N2)C1	14417579	VQQNQKXWJMRPHT-LLCMIKNUSA-N	439.475	-0.545	30	40	IBEB	
CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	8964853	MFIJTTBRRAVRGS-JIBKXMJGSA-N	429.437	-0.135	30	40	IBEB	biogenic
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CS)CS[C@H]12)c1csc(N)n1	22056129	OITCOWCNESRWSM-RWFJUVPESA-N	429.505	-0.256	30	40	IBEB	
C=C(C(=O)O[C@@H]1C[C@]2(C)[C@@H](O)CC[C@@H](C=O)[C@H]2[C@@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	35271203	KCSPYQSCNFOIII-PDYMLDEMSA-N	426.462	-0.490	30	40	IBEB	biogenic,in-vitro
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@H]3C[C@@H]12	217355436	OLTZZXRGVSYTGW-ZHLLGMIPSA-N	427.538	-0.332	30	40	IBEB	
C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	25072404	MHIGBKBJSQVXNH-LCGMSONLSA-N	442.424	-0.438	30	40	IBEB	
Cc1cccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)c1	34754303	GHCPCZIUEYRYJT-UHFFFAOYSA-N	436.494	-0.413	30	40	IBEB	
C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]12	35883781	MHIGBKBJSQVXNH-DZZAAQMJSA-N	442.424	-0.438	30	40	IBEB	biogenic
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	139457027	UEVKMCOZLJYVNG-OVTODNELSA-N	444.440	-0.504	30	40	IBEB	
Cc1ccc(Cn2c(N/N=C3/C(=O)N=C(O)N=C3O)nc3c2c(=O)n(C)c(=O)n3C)cc1	1898902	JCLZCNFJUQDFRX-UHFFFAOYSA-N	438.404	-0.031	30	40	IBEB	
COc1cccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1O	504462269	BCAZVYQDWDEVQV-RZGVAUODSA-N	431.409	-0.820	30	40	IBEB	
O=c1[nH]cnc2c1nc(N/N=C/c1c[nH]c3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	16525316	PQLLPXFBPVTMJG-SHMWZWEKSA-N	425.405	-0.342	30	40	IBEB	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]2NC(=N)N([N+](=O)[O-])[C@]12OS(C)(=O)=O	50446926	KNKRCSCHQHNYJW-GNVXKGRQSA-N	444.422	-0.455	30	40	IBEB	
COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC)c3csc(N)n3)[C@@H]2SC1	3830454	WYUSVOMTXWRGEK-RNCFNFMXSA-N	427.464	-0.539	30	40	IBEB	
CN(C)c1ccc(C=NNc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1	253531949	STHKNNLRWCJMPL-ABYLEIOUSA-N	444.452	-0.762	30	40	IBEB	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	575338663	OFVLGDICTFRJMM-VOXZOARGSA-N	444.440	-0.214	30	40	IBEB	
Nc1ncnc2c1nc(N/N=C/c1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	85879954	VGDHNEMIDQJOIQ-BSYMZFDZSA-N	430.381	-0.626	30	40	IBEB	
C=C1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@H](O)[C@@H]12	575415985	MHIGBKBJSQVXNH-YITCPSLASA-N	442.424	-0.438	30	40	IBEB	in-vitro
COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O	9317485	BQDDVTMGVMIQMR-PLCCKCANSA-N	431.409	-0.820	30	40	IBEB	biogenic
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]12	253369768	HYMAKZYMIDUXML-JONYMUGNSA-N	428.478	-0.602	30	40	IBEB	biogenic,in-vitro
Nc1ncnc2c1nc(N/N=C/c1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	9554187	VGDHNEMIDQJOIQ-KFFALWPESA-N	430.381	-0.626	30	40	IBEB	biogenic
C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9576812	HZLVOKRSXOQUBZ-MRXNPFEDSA-N	425.463	-0.387	30	40	IBEB	
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@@H]3[C@@H]4[C@@H](C[C@H]([C@@H]1C#N)N4C)[C@H]1OCCN1[C@@H]23	66147884	KDWXMIJUXUSUMZ-NUBPUNAMSA-N	426.473	-0.965	30	40	IBEB	in-vitro
CN1CCN(S(=O)(=O)N2CCN(CC(=O)NC3(C#N)CCCCCC3)CC2)CC1	59385470	NMTRMKHAHKUFHA-UHFFFAOYSA-N	426.587	-0.171	30	40	IBEB	
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	13783291	JBIWCJUYHHGXTC-NLJUDYQYSA-N	444.440	-0.348	30	40	IBEB	in-vitro
O=C1/C(=C\c2ccc(O)c(O)c2)Oc2c1ccc(O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)c2O	71789670	SYRURBPRFQUYQS-PSLKSTIOSA-N	448.380	-0.402	30	40	IBEB	in-vitro
C=C(C(=O)O[C@@H]1C[C@@]2(C)[C@H]([C@@H](C=O)CC[C@H]2O)[C@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	252463630	KCSPYQSCNFOIII-HSFPFZKSSA-N	426.462	-0.490	30	40	IBEB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](NCCCN3CCOCC3)[C@@H]3CO[C@@H]2O3)cc1	100140483	KIPZUOHRYRCMSU-LJDSDSDDSA-N	442.534	-0.135	30	40	IBEB	
Nc1ncnc2c1nc(N/N=C/c1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	85879962	VGDHNEMIDQJOIQ-VDTYJOMKSA-N	430.381	-0.626	30	40	IBEB	
Cn1c(N)c(/N=C/c2ccc(/C=N/c3c(N)n(C)c(=O)n(C)c3=O)cc2)c(=O)n(C)c1=O	104077355	DSADGFUQJSFURJ-WDBPGAOMSA-N	438.448	-0.853	30	40	IBEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](NCCCN3CCOCC3)[C@@H]3CO[C@@H]2O3)cc1	100140485	KIPZUOHRYRCMSU-PXTPFGJHSA-N	442.534	-0.135	30	40	IBEB	
N#Cc1cccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	575421407	HYLAPCBQZRLBIF-UONOGXRCSA-N	433.533	-0.572	30	40	IBEB	
O=C(O)c1nnn([C@H]2CO[C@H]3[C@@H](OS(=O)(=O)c4ccccc4)CO[C@@H]23)c1C(=O)O	73633220	XOVXZFYKTCNTBS-NUZBWSBOSA-N	425.375	-0.213	30	40	IBEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O)cc1	4743780	ABXIVLODWQEOCW-RKOGSIPDSA-N	437.434	-0.965	30	40	IBEB	
O=P(O)(O)C(=NCCCCCN=C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O	223531565	ATIAIAXSIYWFEX-UHFFFAOYSA-N	446.119	-0.421	30	40	IBEB	
Nc1nc2c(nc(N/N=C/c3ccc(Cl)cc3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	35183227	FIKOHCXMIJHPKI-UNJBAXBOSA-N	435.828	-0.587	30	40	IBEB	
C=CCOC[C@@H](O)Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	9849220	HQNNGUVJHWYNQI-NSHDSACASA-N	439.432	-0.245	30	40	IBEB	
N#Cc1cccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	575421402	HYLAPCBQZRLBIF-KBPBESRZSA-N	433.533	-0.572	30	40	IBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1=O	9442467	JYWNTLTYSQQUQZ-UHFFFAOYSA-N	431.474	-0.169	30	40	IBEB	
CCOc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)c1	18996668	TWEGSIZLJUEXBT-UDAWVJFNSA-N	446.420	-0.719	30	40	IBEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@@H]2O)cc1	4743782	ABXIVLODWQEOCW-YGSHXTJESA-N	437.434	-0.965	30	40	IBEB	
CC1=CC(=O)C[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(O)/C=C/C(C)=C/C(=O)O	35465978	NDFUYJPVVCJYNZ-HJDCSZMUSA-N	442.461	-0.954	30	40	IBEB	biogenic,in-vitro
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	255974307	GLFJCEVWKWQSJP-VVSVUENYSA-N	442.424	-0.595	30	40	IBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12	18202167	OFVLGDICTFRJMM-BQCRTDSPSA-N	444.440	-0.214	30	40	IBEB	in-vitro
C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	35024602	JBIWCJUYHHGXTC-POSBCTLWSA-N	444.440	-0.348	30	40	IBEB	
Nc1nc(O)c2nc(N/N=C/c3ccc(Cl)cc3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	257346759	FIKOHCXMIJHPKI-FLTBCMANSA-N	435.828	-0.175	30	40	IBEB	
CCOc1cccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	9113121	WYBPMXVJKVUEOS-JIBKXMJGSA-N	429.437	-0.135	30	40	IBEB	
Nc1ncnc2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	8964851	PXGWMPANXMXQTA-KFFALWPESA-N	430.381	-0.626	30	40	IBEB	biogenic
Nc1nc2c(nc(N/N=C/c3ccc(Cl)cc3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	35183226	FIKOHCXMIJHPKI-DEAAXSDISA-N	435.828	-0.587	30	40	IBEB	
CCOc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1O	35188413	JNCRHPSBJBTLRV-RCQJPXFLSA-N	446.420	-0.719	30	40	IBEB	
COC1=CC(=O)N(C(=O)[C@H]2CSC([C@@H](CO)NC(=O)c3csc(/C=N/O)n3)=N2)C1	14417581	VQQNQKXWJMRPHT-LAVIVAHYSA-N	439.475	-0.545	30	40	IBEB	
COC(=O)Cc1csc(/N=C(\O)CN2CCN(C(=O)CN3CCOCC3)CC2)n1	32804029	CFMAJBAKROCSPP-UHFFFAOYSA-N	425.511	-0.077	30	40	IBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	20410403	OFVLGDICTFRJMM-GCFPGRGPSA-N	444.440	-0.214	30	40	IBEB	biogenic,in-vitro
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	136359688	JYHCQVWYCGHXGP-AXIBYCEOSA-N	444.440	-0.371	30	40	IBEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCCN3CCOCC3)CN2)cc1OC	40387051	UDWKCRZLFIYPBF-UHFFFAOYSA-N	427.527	-0.119	30	40	IBEB	
C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12	100859875	MHIGBKBJSQVXNH-JLWLAANBSA-N	442.424	-0.438	30	40	IBEB	biogenic,in-vitro
COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1OC	8964847	VXUKDVBPBWVORY-UUYOQAHCSA-N	445.436	-0.517	30	40	IBEB	
COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc1O	8740519	BQDDVTMGVMIQMR-GEYFKMQXSA-N	431.409	-0.820	30	40	IBEB	
C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21	21984604	JBIWCJUYHHGXTC-ACUBJMGKSA-N	444.440	-0.348	30	40	IBEB	in-vitro
O=S(=O)(N=C1NCN(CCCN2CCOCC2)CN1)c1cccc2nsnc12	40387478	KZQGWDFGGIZLLF-UHFFFAOYSA-N	425.540	-0.132	30	40	IBEB	
Nc1nc(O)c2nc(N/N=C/c3ccc(Cl)cc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	257346758	FIKOHCXMIJHPKI-ACOMEJFXSA-N	435.828	-0.175	30	40	IBEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1=O	10855326	XBYOQJJXBGPQAY-UHFFFAOYSA-N	449.464	-0.426	30	40	IBEB	
CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@H](C)O)C[C@@H]1C)C2=O	8952733	MPJBVZKNLCGQHF-XVIKQZNXSA-N	441.477	-0.254	30	40	IBEB	biogenic
C=C[C@]1(C)C[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@@H]1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	253370337	PNUZTGLWURTQTO-MDLMIHBJSA-N	428.478	-0.543	30	40	IBEB	biogenic,in-vitro
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]12	4574571	XIYOPDCBBDCGOE-VAACUDHCSA-N	442.424	-0.595	30	40	IBEB	
C=CCNC(=O)CN1CCN([C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	22013910	HZUVSUWHMUJMRO-MRXNPFEDSA-N	437.566	-0.699	30	40	IBEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](NCCCN3CCOCC3)[C@H]3CO[C@@H]2O3)cc1	38583072	KIPZUOHRYRCMSU-SWBPCFCJSA-N	442.534	-0.135	30	40	IBEB	
Nc1nc2c(nc(N/N=C/c3ccc(Cl)cc3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16400372	FIKOHCXMIJHPKI-VNPVFVFSSA-N	435.828	-0.587	30	40	IBEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCCCN3CCOCC3)[C@H]2O)cc1	105298317	KIPZUOHRYRCMSU-LASHMREHSA-N	442.534	-0.135	30	40	IBEB	
COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O	8740518	BQDDVTMGVMIQMR-BPCXSFBWSA-N	431.409	-0.820	30	40	IBEB	
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	252586751	SGKRLCUYIXIAHR-ICIOMLFKSA-N	444.440	-0.504	30	40	IBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4ccccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	256601864	TVVWUXKFQRBYIK-LIRZVYMOSA-N	444.440	-0.949	30	40	IBEB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4/C(=O)COC4=O)ccc3N3CCOC[C@H]32)C1=O	9410091	KJXNOCOFJLBIHT-QHIITQONSA-N	439.424	-0.006	30	40	IBEB	
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	100017626	GLFJCEVWKWQSJP-ISFNZQQKSA-N	442.424	-0.595	30	40	IBEB	in-vitro
COc1cccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O	8918578	BCAZVYQDWDEVQV-OHIHDDHQSA-N	431.409	-0.820	30	40	IBEB	biogenic
C=C[C@]1(C)C[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	253370336	PNUZTGLWURTQTO-AGMXAPOZSA-N	428.478	-0.543	30	40	IBEB	biogenic,in-vitro
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	1560407609	WUENTTUAXWCRBB-SAMXPINTSA-N	443.432	-0.184	30	40	IBEB	
COC(=O)CC(=O)/C(=C\C[C@@H](/C=C(\C(=O)CC(=O)OC)C(=O)OC)OC)C(=O)OC	17380398	VMRFQDYLMWLRFH-KKSHWXSCSA-N	428.390	-0.145	30	40	IBEB	
N#Cc1c2n(c(=O)n(CC(=O)NC(=O)NC[C@@H]3COc4ccccc4O3)c1=O)CCC2	13028710	MVHKCUIUFNSUJU-GFCCVEGCSA-N	425.401	-0.506	30	40	IBEB	
O=C(O)c1nnn([C@H]2CO[C@H]3[C@@H](OS(=O)(=O)c4ccccc4)CO[C@H]23)c1C(=O)O	73633221	XOVXZFYKTCNTBS-ZNIXKSQXSA-N	425.375	-0.213	30	40	IBEB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4/C(=O)COC4=O)ccc3N3CCOC[C@@H]32)C1=O	9410090	KJXNOCOFJLBIHT-XMCSSRMMSA-N	439.424	-0.006	30	40	IBEB	
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@H]3[C@@H]4[C@@H](C[C@H]([C@@H]1C#N)N4C)[C@H]1OCCN1[C@H]23	66147875	KDWXMIJUXUSUMZ-APVGYYMTSA-N	426.473	-0.965	30	40	IBEB	in-vitro
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	100056779	UEVKMCOZLJYVNG-NMMSOKQRSA-N	444.440	-0.504	30	40	IBEB	in-vitro
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@H]3C[C@@H]12	4024381	OLTZZXRGVSYTGW-YOTFYGMCSA-N	427.538	-0.332	30	40	IBEB	biogenic
N#CC1(C#N)[C@H]2C=C[C@](C(=O)[C@@H](O)[C@]34C=C[C@@H](O3)C(C#N)(C#N)C4(C#N)C#N)(O2)C1(C#N)C#N	100026394	YCWDZUNUIWSRJP-CCHBWJGYSA-N	448.358	-0.535	30	40	IBEB	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]12	253369770	HYMAKZYMIDUXML-OOYZYBAXSA-N	428.478	-0.602	30	40	IBEB	biogenic,in-vitro
COc1cc(/C=N/Nc2n[nH]c(=O)[nH]c2=O)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	14360271	IQUSKSNJGOHLFH-CGQDUIGASA-N	432.437	-0.073	30	40	IBEB	
C=C(C(=O)O[C@@H]1C[C@@]2(C)[C@H]([C@@H](C=O)CC[C@H]2O)[C@H](O)[C@H]1C(=C)C(=O)OC)[C@@H](O)CO	252463631	KCSPYQSCNFOIII-JWVYJMENSA-N	426.462	-0.490	30	40	IBEB	biogenic,in-vitro
C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1	9577096	CRALCHKZWBIZQF-INIZCTEOSA-N	427.479	-0.141	30	40	IBEB	
Nc1nc2c(nc(N/N=C/c3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16400375	FIKOHCXMIJHPKI-VKKBSOFDSA-N	435.828	-0.587	30	40	IBEB	
COCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@@H]2SC1	15848221	WYUSVOMTXWRGEK-LKXIZDLNSA-N	427.464	-0.539	30	40	IBEB	
CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	198633879	NWXMGUDVXFXRIG-PMXORCKASA-N	444.440	-0.371	30	40	IBEB	
COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC)c3csc(N)n3)[C@H]2SC1	299888774	WYUSVOMTXWRGEK-NOZJJQNGSA-N	427.464	-0.539	30	40	IBEB	
NC(=O)COc1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	409218987	ZGVWHTPHXZCSTF-XKZIYDEJSA-N	442.480	-0.145	30	40	IBEB	
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	100302128	SGKRLCUYIXIAHR-HKRBQSTLSA-N	444.440	-0.504	30	40	IBEB	biogenic,in-vitro
CN(C)c1ccc(C=NNc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	253531951	STHKNNLRWCJMPL-LSCFUAHRSA-N	444.452	-0.762	30	40	IBEB	
C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9576815	HZLVOKRSXOQUBZ-INIZCTEOSA-N	425.463	-0.387	30	40	IBEB	
C#CCNC(=O)CN(CC(=O)NCC#C)S(=O)(=O)c1ccc(CNC(=O)OCC)cc1	13015694	FYIHIBFBEGRXBH-UHFFFAOYSA-N	448.501	-0.578	30	40	IBEB	
C=C(C(=O)OC)[C@H]1[C@@H](O)[C@H]2[C@@H](C=O)CC[C@@H](O)[C@@]2(C)C[C@H]1OC(=O)C(=C)[C@@H](O)CO	252463633	KCSPYQSCNFOIII-UFWGTMNCSA-N	426.462	-0.490	30	40	IBEB	biogenic,in-vitro
CC(C)OC[C@H](O)Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	9445698	FRYFEQOAYMYWOB-LLVKDONJSA-N	441.448	-0.023	30	40	IBEB	
COC1=CC(=O)N(C(=O)[C@@H]2CSC([C@@H](CO)NC(=O)c3csc(/C=N\O)n3)=N2)C1	101110545	VQQNQKXWJMRPHT-CBFLCNRUSA-N	439.475	-0.545	30	40	IBEB	
COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O	8740517	BQDDVTMGVMIQMR-HRHXGESTSA-N	431.409	-0.820	30	40	IBEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@H]3C[C@@H]12	35360970	OLTZZXRGVSYTGW-AMHCVWTHSA-N	427.538	-0.332	30	40	IBEB	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	60276281	OFVLGDICTFRJMM-ZYLMFANRSA-N	444.440	-0.214	30	40	IBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]12	21984166	OFVLGDICTFRJMM-FYHUAQAWSA-N	444.440	-0.214	30	40	IBEB	in-vitro
CC(C)(C)OC(=O)N[C@@H](CC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O	100362584	YEYPLKFPWSOXOK-VIFPVBQESA-N	427.366	-0.516	30	40	IBEB	
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	206171961	SGKRLCUYIXIAHR-HEMWUFRKSA-N	444.440	-0.504	30	40	IBEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O)cc1	4743778	ABXIVLODWQEOCW-QOFRNUMZSA-N	437.434	-0.965	30	40	IBEB	
C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]12	84480349	MHIGBKBJSQVXNH-VAACUDHCSA-N	442.424	-0.438	30	40	IBEB	
Nc1ncnc2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	503939691	PXGWMPANXMXQTA-YYLZNYTKSA-N	430.381	-0.626	30	40	IBEB	
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	4019716	XIYOPDCBBDCGOE-IWVLMIASSA-N	442.424	-0.595	30	40	IBEB	in-vitro
C=CCOC[C@H](O)Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	9849221	HQNNGUVJHWYNQI-LLVKDONJSA-N	439.432	-0.245	30	40	IBEB	
O=C1NC(=O)C(=NN=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)C(=O)N1	408721051	JECCWDMBFDCUPY-UHFFFAOYSA-N	446.181	-0.503	30	40	IBEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]3C[C@@H]12	12654281	OLTZZXRGVSYTGW-WFCAPDTGSA-N	427.538	-0.332	30	40	IBEB	
COC(=O)CC(=O)/C(=C/C[C@@H](/C=C(\C(=O)CC(=O)OC)C(=O)OC)OC)C(=O)OC	17380400	VMRFQDYLMWLRFH-YWGYUWMUSA-N	428.390	-0.145	30	40	IBEB	
CC1=C2C[C@](O)(C(C)(C)O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H](C)[C@H]2CC1=O	253389079	HVAVGMDRUJHUOH-KFPPAHQOSA-N	430.494	-0.991	30	40	IBEB	biogenic,in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N(CCC(N)=O)Cc2ccccc2)c1=O	22068825	GSFORFUBDICTIQ-UHFFFAOYSA-N	427.461	-0.552	30	40	IBEB	
C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@H]2CCCN2C1=O	28475952	WJKBTCSWQYZOOK-HNLJFRNMSA-N	436.509	-0.596	30	40	IBEB	
C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@H](O)[C@H]12	35883787	MHIGBKBJSQVXNH-CKVCDFNQSA-N	442.424	-0.438	30	40	IBEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCCCN3CCOCC3)[C@H]2O)cc1	136460194	KIPZUOHRYRCMSU-LTFPLMDUSA-N	442.534	-0.135	30	40	IBEB	
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	256010999	XIYOPDCBBDCGOE-HWLDRHTQSA-N	442.424	-0.595	30	40	IBEB	
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@H](O)[C@H]12	4574570	XIYOPDCBBDCGOE-ABIIMJIHSA-N	442.424	-0.595	30	40	IBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12	4059755	OFVLGDICTFRJMM-RUTVZWRASA-N	444.440	-0.214	30	40	IBEB	biogenic,world
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)c1	16559464	SAGDJBNEPHQKNT-HNNXBMFYSA-N	442.515	-0.210	30	40	IBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4ccccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	256601873	TVVWUXKFQRBYIK-LVCUWANOSA-N	444.440	-0.949	30	40	IBEB	
N#CC1(C#N)[C@@H]2C=C[C@]([C@H](O)C(=O)[C@@]34C=C[C@@H](O3)C(C#N)(C#N)C4(C#N)C#N)(O2)C1(C#N)C#N	100026412	YCWDZUNUIWSRJP-YBFAXPMASA-N	448.358	-0.535	30	40	IBEB	
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12	100375435	JYHCQVWYCGHXGP-UDVWECHNSA-N	444.440	-0.371	30	40	IBEB	
O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O	33985284	SYRURBPRFQUYQS-RHEJLWEFSA-N	448.380	-0.402	30	40	IBEB	in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1=O	25521441	CSPLPUIPWMJWIK-UHFFFAOYSA-N	449.489	-0.567	30	40	IBEB	
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]12	136359733	JYHCQVWYCGHXGP-YEJQXSBQSA-N	444.440	-0.371	30	40	IBEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]3C[C@@H]12	217355353	OLTZZXRGVSYTGW-WDUADGPYSA-N	427.538	-0.332	30	40	IBEB	
N#Cc1c2n(c(=O)n(CC(=O)NC(=O)NC[C@H]3COc4ccccc4O3)c1=O)CCC2	13028713	MVHKCUIUFNSUJU-LBPRGKRZSA-N	425.401	-0.506	30	40	IBEB	
O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1	31165470	KQIQKULTIAJZKL-VHFDLOJPSA-N	434.397	-0.896	30	40	IBEB	biogenic,in-vitro
O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21	33985279	ZZERRGHHDDWLEN-YRDFTBLNSA-N	448.380	-0.402	30	40	IBEB	biogenic,in-vitro
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4ccccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	256601875	TVVWUXKFQRBYIK-USQPOLIFSA-N	444.440	-0.949	30	40	IBEB	
C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	36386945	JBIWCJUYHHGXTC-VTUQJDIOSA-N	444.440	-0.348	30	40	IBEB	
N/C(=N\[N+](=O)[O-])NCCC[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O	41107666	PXWBCBHMMITAPB-GFCCVEGCSA-N	428.427	-0.821	30	40	IBEB	
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@H]3[C@@H]4[C@@H](C[C@H]([C@@H]1C#N)N4C)[C@H]1OCCN1[C@@H]23	66147878	KDWXMIJUXUSUMZ-ZEVRFQOOSA-N	426.473	-0.965	30	40	IBEB	in-vitro
N#Cc1cccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	575421405	HYLAPCBQZRLBIF-KGLIPLIRSA-N	433.533	-0.572	30	40	IBEB	
COC(=O)CC(=O)/C(=C/[C@H](C/C=C(\C(=O)CC(=O)OC)C(=O)OC)OC)C(=O)OC	17380402	VMRFQDYLMWLRFH-XGXVKPJBSA-N	428.390	-0.145	30	40	IBEB	
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@@H](C#N)[C@H]3C[C@@H]4[C@@H]([C@@H]1[C@@H]2N1CCO[C@H]41)N3C	66147881	KDWXMIJUXUSUMZ-RKMDEDHESA-N	426.473	-0.965	30	40	IBEB	in-vitro
CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(C#N)cc3)CC1)C2=O	23717774	SUTBXGSUDCAWIJ-UHFFFAOYSA-N	446.533	-0.162	30	40	IBEB	
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	28713782	JBIWCJUYHHGXTC-VOFAWJQESA-N	444.440	-0.348	30	40	IBEB	
C[C@@H]1OC(=O)C2=C1CS[C@@H](CNC(=O)/C(=N\OCC(=O)O)c1csc(N)n1)N2	226821221	VGFXYCFOQOJNFI-JMYIVJNFSA-N	427.464	-0.491	30	40	IBEB	
COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1OC	8964849	VXUKDVBPBWVORY-VDUIDDSZSA-N	445.436	-0.517	30	40	IBEB	
COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OC	9635865	VXUKDVBPBWVORY-SHMWZWEKSA-N	445.436	-0.517	30	40	IBEB	biogenic
C=C(C(=O)O[C@@H]1C[C@@]2(C)[C@@H](O)CC[C@@H](C=O)[C@H]2[C@@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	35271200	KCSPYQSCNFOIII-GGFVXSDCSA-N	426.462	-0.490	30	40	IBEB	biogenic,in-vitro
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]12	43771554	OFVLGDICTFRJMM-LWWDIMOTSA-N	444.440	-0.214	30	40	IBEB	in-vitro
NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c2=N[CH]NC=3N=C2CCc3ccccc32)C[C@@H]1O	1560410225	QAOLAUUFEVALGI-KHYOSLBOSA-N	442.521	-0.137	30	40	IBEB	
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]12	4574569	XIYOPDCBBDCGOE-DZZAAQMJSA-N	442.424	-0.595	30	40	IBEB	biogenic
COC(=O)CC(=O)/C(=C/C[C@@H](/C=C(/C(=O)CC(=O)OC)C(=O)OC)OC)C(=O)OC	4976461	VMRFQDYLMWLRFH-LNIRSKJLSA-N	428.390	-0.145	30	40	IBEB	
Cn1c(N)c(C(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c(=O)n(C)c1=O	3246754	CFMWHPOJARHLFG-VMPITWQZSA-N	446.382	-0.251	30	40	IBEB	
C=C(C(=O)O[C@H]1C[C@@]2(C)[C@@H](O)CC[C@@H](C=O)[C@H]2[C@@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	35271191	KCSPYQSCNFOIII-ZNAWXKKSSA-N	426.462	-0.490	30	40	IBEB	biogenic,in-vitro
C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@H](O)[C@H]12	35644965	MHIGBKBJSQVXNH-ABIIMJIHSA-N	442.424	-0.438	30	40	IBEB	in-vitro
Nc1nc(O)c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	254762094	CDZOFNXZEFGZRU-ADGXKJENSA-N	446.380	-0.920	30	40	IBEB	
CCCN1C/C(=C/c2cn(C)c(=O)n(C)c2=O)C(=O)/C(=C/c2cn(C)c(=O)n(C)c2=O)C1	96947632	ZHIXBLPACIIXFW-DJJIWSAGSA-N	441.488	-0.757	30	40	IBEB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]2NC(=N)N([N+](=O)[O-])[C@]12OS(C)(=O)=O	50446925	KNKRCSCHQHNYJW-ADTJTSRMSA-N	444.422	-0.455	30	40	IBEB	
Nc1nc(O)c2nc(N/N=C/c3ccc(Cl)cc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	257346760	FIKOHCXMIJHPKI-IPPJVOQVSA-N	435.828	-0.175	30	40	IBEB	
COc1cc(/C=N/Nc2n[nH]c(=O)[nH]c2=O)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	14360275	IQUSKSNJGOHLFH-PQYCBWSQSA-N	432.437	-0.073	30	40	IBEB	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	8674018	OFVLGDICTFRJMM-YCRLQHIDSA-N	444.440	-0.214	30	40	IBEB	
O=C(O)c1nnn([C@H]2CO[C@@H]3[C@@H](OS(=O)(=O)c4ccccc4)CO[C@@H]32)c1C(=O)O	73633217	XOVXZFYKTCNTBS-DUBDDPSESA-N	425.375	-0.213	30	40	IBEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1=O	23103806	OIVVAUGENGVOFS-UHFFFAOYSA-N	443.485	-0.250	30	40	IBEB	
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	109562088	RPRXAHFLWOCXQL-AKNGSSGZSA-N	444.440	-0.504	30	40	IBEB	
CCOc1ccc(/C=N\Nc2nc3c(=O)[nH]cnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1O	35188411	JNCRHPSBJBTLRV-RENLKTSBSA-N	446.420	-0.719	30	40	IBEB	
C[C@H]1OC(=O)C2=C1CS[C@H](CNC(=O)/C(=N\OCC(=O)O)c1csc(N)n1)N2	103544054	VGFXYCFOQOJNFI-UFTODSFOSA-N	427.464	-0.491	30	40	IBEB	in-vitro
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)[C@H]3C[C@@H]12	252694702	OLTZZXRGVSYTGW-VVHGTTFTSA-N	427.538	-0.332	30	40	IBEB	biogenic
N#Cc1cccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	575421410	HYLAPCBQZRLBIF-ZIAGYGMSSA-N	433.533	-0.572	30	40	IBEB	
O=C1/C(=C\c2ccc(O)c(O)c2)Oc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O	13827663	SYRURBPRFQUYQS-DDTAXGBBSA-N	448.380	-0.402	30	40	IBEB	
CC(=O)O[C@@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)O)C[C@H]1C)C2=O	8952521	MPJBVZKNLCGQHF-YLRKQKNVSA-N	441.477	-0.254	30	40	IBEB	biogenic
CN(C)[C]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	1560410656	ABFUIEIPTOESMV-OUZLDXCMSA-N	443.432	-0.051	30	40	IBEB	
Nc1nc2c(nc(N/N=C/c3ccc(Cl)cc3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16400369	FIKOHCXMIJHPKI-OLKCEGBKSA-N	435.828	-0.587	30	40	IBEB	
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	252586750	SGKRLCUYIXIAHR-HDPJUZMGSA-N	444.440	-0.504	30	40	IBEB	
N#CC1(NC(=O)CN(CCO)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CCCC1	23357450	JWSMVUDYWBWIBT-UHFFFAOYSA-N	426.477	-0.082	30	40	IBEB	
CNC(=O)N(C)C[P+](CN(C)C(=O)NC)(CN(C)C(=O)NC)CN(C)C(=O)NC	5648986	CPVJWLCBEPHXPQ-UHFFFAOYSA-O	435.490	-0.081	30	40	IBEB	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]12	225453389	HYMAKZYMIDUXML-YKEUEBNFSA-N	428.478	-0.602	30	40	IBEB	biogenic,in-vitro
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(ccc(N)c4O)C[C@H]3C[C@@H]12	29547079	LRJNBPUJLBQLEI-CROFIWJMSA-N	429.429	-0.297	30	40	IBEB	in-man
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@H](O)[C@H]12	4574572	XIYOPDCBBDCGOE-CKVCDFNQSA-N	442.424	-0.595	30	40	IBEB	
COCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOC)c3csc(N)n3)[C@@H]2SC1	3830456	WYUSVOMTXWRGEK-ZANVPECISA-N	427.464	-0.539	30	40	IBEB	
Cn1c(N)c(/N=C\c2ccc(/C=N\c3c(N)n(C)c(=O)n(C)c3=O)cc2)c(=O)n(C)c1=O	104077350	DSADGFUQJSFURJ-RJVPWCEXSA-N	438.448	-0.853	30	40	IBEB	
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	256011000	XIYOPDCBBDCGOE-MLIDHKFDSA-N	442.424	-0.595	30	40	IBEB	
COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc1O	8740520	BQDDVTMGVMIQMR-DCEWSRMLSA-N	431.409	-0.820	30	40	IBEB	
C=C(C(=O)O[C@@H]1C[C@@]2(C)[C@H]([C@@H](C=O)CC[C@H]2O)[C@H](O)[C@@H]1C(=C)C(=O)OC)[C@H](O)CO	252463632	KCSPYQSCNFOIII-MUCPEIFZSA-N	426.462	-0.490	30	40	IBEB	biogenic,in-vitro
N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3C[C@H]1CCCO1	25387184	VJGHTHNBTCVFIE-LLVKDONJSA-N	427.465	-0.475	30	40	IBEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)[C@H]3C[C@@H]12	252694700	OLTZZXRGVSYTGW-DWLQYFASSA-N	427.538	-0.332	30	40	IBEB	biogenic
CC1=C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O	1560410105	JEDIQNTURQEUBS-UHFFFAOYSA-N	433.424	-0.698	30	40	IBEB	
CC1=C2C[C@](O)(C(C)(C)O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H](C)[C@@H]2CC1=O	253389081	HVAVGMDRUJHUOH-PEXPWVKLSA-N	430.494	-0.991	30	40	IBEB	biogenic,in-vitro
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)[C@H]3C[C@@H]12	252694701	OLTZZXRGVSYTGW-IIXPKSJRSA-N	427.538	-0.332	30	40	IBEB	biogenic
Nc1ncnc2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	503939690	PXGWMPANXMXQTA-ATKZFAMSSA-N	430.381	-0.626	30	40	IBEB	
C[C@H]1OC(=O)C2=C1CS[C@@H](CNC(=O)/C(=N\OCC(=O)O)c1csc(N)n1)N2	226821227	VGFXYCFOQOJNFI-MYJQVXOPSA-N	427.464	-0.491	30	40	IBEB	
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	4245687	JBIWCJUYHHGXTC-UZPHWJRLSA-N	444.440	-0.348	30	40	IBEB	in-vitro
C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	106046010	JBIWCJUYHHGXTC-HEMWUFRKSA-N	444.440	-0.348	30	40	IBEB	biogenic
COc1cccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1O	504462268	BCAZVYQDWDEVQV-NQHONQKOSA-N	431.409	-0.820	30	40	IBEB