smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccncc1	95838349	UFZWUKYQTKBBIK-AXHZCLLHSA-N	440.588	2.429	10	1	IECF	
C[C@]1(C(F)(F)F)Cn2c(nc(N3C[C@@H]4C[C@H]3CO4)cc2=O)N1CCc1ccc(N)cc1	1772640151	YUXFPNANECTRQT-TWOQFEAHSA-N	435.450	2.187	10	1	IECF	
CC[C@](Cc1cc(O)c(O)c(CCO)c1)(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	85510832	NHAGXLVAOJEZEV-UKKYDJSUSA-N	432.425	2.076	10	1	IECF	biogenic,in-vitro
C[C@@H]1O[C@H](O[C@@H]2CCCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O	17022738	JVCZXJYDGGNFSK-PBSTWPGASA-N	439.464	2.090	10	1	IECF	
CCOC(=O)C[P@](=O)(OCC)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1N=[N+]=[N-]	253635049	BAJBRZZNLLYYCO-OHCLMPNKSA-N	445.369	2.033	10	1	IECF	
COc1cc(C)cc2c1C(=O)[C@@H]1O[C@]1(c1c(C)cc3c(c1OC)C(=O)[C@H]1O[C@H]1C3=O)C2=O	253664394	CMIBCIHGEZKFSR-SGKWCMOWSA-N	434.400	2.140	10	1	IECF	
COc1c2c(cc(CCN(C)C)c1C(=O)C(=O)c1ccc3c(c1C(=O)O)OCO3)OCO2	238744623	ADNCSPVBTLMSGB-UHFFFAOYSA-N	443.408	2.021	10	1	IECF	
COc1cc(OC)c2c(c1)C(=O)c1cc3c(c(OC)c1C2=O)[C@@H](CCOC(C)=O)[C@H](O)O3	238737417	PNAMHNCZMQGXMN-SFDCACGMSA-N	442.420	2.235	10	1	IECF	
CCOc1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4C4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	19860482	NZDGULHFSAAYQF-UFYCRDLUSA-N	430.460	2.487	10	1	IECF	
COc1cc2c(c(OC)c1OC)C(=O)c1c-2n(CCCN)c(=O)c2cc([N+](=O)[O-])ccc12	35079991	UEKSLZQDWYWJCL-UHFFFAOYSA-N	439.424	2.496	10	1	IECF	
OC[C@@H]1O[C@@H](Oc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)[C@@H](O)[C@H](O)[C@H]1O	49808612	KDVZTVVULZSKQC-NHYJECHLSA-N	448.475	2.310	10	1	IECF	
CN1CCN(NC(=O)CN2C(=O)/C(=C/c3csc4ccccc34)SC2=S)CC1	1857636968	VDFSMKSSWLQDMI-YBEGLDIGSA-N	432.596	2.381	10	1	IECF	
COc1ccc(N2CCN(C(=O)CSc3nnc(NC(=O)C4CC4)s3)CC2)cc1	1381601	NYHRLEZMHRGFLZ-UHFFFAOYSA-N	433.559	2.336	10	3	IECF	
CN1C[C@H](c2ccc(O)c(O)c2)[C@]2(SC(=O)NC2=S)[C@]12C(=O)Nc1ccccc12	96903683	BQYDMCRFLPVHKD-OITMNORJSA-N	427.507	2.497	10	1	IECF	
CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C(=O)c4ccccc4C2=O)N2CCC[C@H]32)cc1	252426838	NZDGULHFSAAYQF-VAMGGRTRSA-N	430.460	2.487	10	1	IECF	
COc1ccc(C(=O)C(=O)c2cc3c(cc2CCN(C)C)OCO3)c(C(=O)O)c1OC	14612407	QAWCCXILTFGIOO-UHFFFAOYSA-N	429.425	2.300	10	1	IECF	biogenic
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	238783962	GKHOGRMKNUUWFH-CEPUDJDJSA-N	442.420	2.214	10	1	IECF	
Nc1ccc2c3c(n(CCCN4CCOCC4)c(=O)c2c1)-c1cc2c(cc1C3=O)OCO2	653784920	UBJSDXFYIGTROO-UHFFFAOYSA-N	433.464	2.246	10	1	IECF	
CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(N)cc5)c4n3)cc2F)CC1	1857612056	YAWWQBRZMFEIAH-UHFFFAOYSA-N	446.490	2.392	10	1	IECF	
CCCCCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1	45365969	ZJLHSPLLXQXMBJ-UHFFFAOYSA-N	445.515	2.469	10	1	IECF	
CC(C)NCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CNC(C)C)cccc1C2=O	73258887	PQGXRRCRUOFIPO-UHFFFAOYSA-N	436.512	2.335	10	1	IECF	
O=c1c2cn[nH]c2c2ccc(-c3cccnc3N3C[C@@H](O)[C@H](O)C3)cc2n1CC(F)(F)F	220098772	IMEVMMIVIYXECA-IAGOWNOFSA-N	445.401	2.044	10	1	IECF	
CN[C@@H]1C[C@H](Oc2cc(C)cc3cnc4c(c23)C(=O)c2cccc(O)c2C4=O)O[C@H](C)[C@H]1O	238758836	UBHGSZOGZALUQM-GYBPZUEESA-N	448.475	2.487	10	1	IECF	
O=C(O)c1cccc2c1CCN[C@]21C(=O)[C@@H](c2ccc(O)cc2)Oc2c(O)c(O)cc(O)c21	963125794	URZLVPZWNLTSCM-HYBUGGRVSA-N	449.415	2.299	10	1	IECF	
N[C@H](Cc1c[nH]cn1)C(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	64447838	GVXINRLUIFAHLE-HXUWFJFHSA-N	441.491	2.012	10	1	IECF	
CC(=O)OC[C@H](CC[C@H](C)O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O	2356564637	WIRVPOIVYVCROY-ONGXEEELSA-N	430.409	2.092	10	1	IECF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccncc1	95662922	VHHIAINGBKGYCV-YZZKKUAISA-N	426.561	2.500	10	1	IECF	
COc1cccc(NC(=O)CC(=O)N2N[C@H](C)[C@@H](/N=N/c3cccc(C(=O)O)c3)C2=O)c1	73275605	TYEJEAXUAYHKNK-HTTCZEMDSA-N	439.428	2.136	10	1	IECF	
CN1C(=O)C[C@H]2CN[C@@]3(c4cccc1c42)c1c(ccc(O)c1O)C(=O)c1c(O)ccc(O)c13	963033843	VJYONQFRKOPKFT-FTJNGKRUSA-N	444.443	2.399	10	1	IECF	
CC(C)[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O)C(=O)O	2356334179	AVIVKUDKCMVAOA-OAHLLOKOSA-N	433.800	2.071	10	1	IECF	
O=c1oc2c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc2c2c(O)c(O)c(O)cc12	13358803	MLLKYCCCVKMSMP-FOIQADDNSA-N	440.360	2.217	10	1	IECF	biogenic,in-vitro
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(N)(=O)=O)(c2ccccc2O)N1	587843505	ZXSYGDZKHCTPNG-DYZYQPBXSA-N	429.311	2.360	10	1	IECF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccncc1	95860021	VHHIAINGBKGYCV-IXFSTUDKSA-N	426.561	2.500	10	1	IECF	
N[C@@H](Cc1c[nH]cn1)C(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	64448165	GVXINRLUIFAHLE-FQEVSTJZSA-N	441.491	2.012	10	1	IECF	
CC(=S)NNC[C@H]1CN(c2ccc(OCCN3CCSCC3)c(F)c2)C(=O)O1	27411721	SKYSRVJACHXOHO-HNNXBMFYSA-N	428.555	2.020	10	1	IECF	
O=C(C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	238732761	JHBKJNHDMRLVFM-UHFFFAOYSA-N	435.217	2.293	10	1	IECF	
CCOC(=O)c1c2c(n3ccc(NC(=O)CCN(C)C)cc13)C(=O)c1ncccc1C2=O	1857744629	NJLHHDSIGNXSCF-UHFFFAOYSA-N	434.452	2.177	10	1	IECF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccncc1	95860800	VHHIAINGBKGYCV-PMAPCBKXSA-N	426.561	2.500	10	1	IECF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccncc1	95861643	VHHIAINGBKGYCV-BSRJHKFKSA-N	426.561	2.500	10	1	IECF	
COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(N(C)C)ccc4O[C@@H]3[C@@H](CO)O2)cc1	95871943	FHQWFYFYGUWLTN-YWWGLXIYSA-N	426.513	2.462	10	1	IECF	
CC(=O)N1CCN(c2ccc(CN3CCCN(c4ccccc4)S3(=O)=O)c(F)c2)CC1	169710350	RVDXSWRBOLYCJK-UHFFFAOYSA-N	446.548	2.451	10	1	IECF	
CCOc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4C4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	102877464	NZDGULHFSAAYQF-AQNXPRMDSA-N	430.460	2.487	10	1	IECF	
O=C(O)CCNC(=O)c1nc(-c2cccnc2)c2c(=O)n(Cc3ccccc3)ccc2c1O	169711088	IJSBJUIBPMRHED-UHFFFAOYSA-N	444.447	2.417	10	1	IECF	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4C4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	252426839	NZDGULHFSAAYQF-XUVXKRRUSA-N	430.460	2.487	10	1	IECF	
CN1CCN(CCCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC1	209358063	AQFNNUPARPQMIL-UHFFFAOYSA-N	438.480	2.058	10	1	IECF	
COc1cc(C/N=N/c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1O	169722475	BOXKSRUIXZPANG-YYDJUVGSSA-N	444.492	2.157	10	1	IECF	
O=c1oc2c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)cc2c2c(O)c(O)c(O)cc12	13358809	MLLKYCCCVKMSMP-MGPUTAFESA-N	440.360	2.217	10	1	IECF	biogenic
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	586937924	HOARRXVHKHNXTM-LLVKDONJSA-N	435.465	2.111	10	1	IECF	
O=C1C[C@](O)(C(F)(F)F)C2=C(C3CCN(c4ccc(OC(F)F)cc4)CC3)NNC2=N1	209116117	OSYYCKSSHVNKDQ-GOSISDBHSA-N	446.376	2.489	10	1	IECF	
COc1cccc(NC(=O)CC(=O)N2N[C@H](C)[C@H](/N=N/c3cccc(C(=O)O)c3)C2=O)c1	73275599	TYEJEAXUAYHKNK-DBJVNNKDSA-N	439.428	2.136	10	1	IECF	
CC(=O)O[C@H]([C@@H]1CC=CC(=O)O1)[C@@H]1C[C@H]1C(=O)[C@H](C)OC(=O)C=Cc1ccc(O)c(O)c1	2356374650	AYUDDNXPNFAQHF-HPGSIDLGSA-N	444.436	2.051	10	1	IECF	
CC(C)NCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CNC(C)C)ccc1C2=O	40972560	DKNQCGLIKICHPF-UHFFFAOYSA-N	436.512	2.335	10	1	IECF	in-vivo
COC(=O)CCC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O	95596785	NPXRXLAGTCLUTF-UHFFFAOYSA-N	433.464	2.453	10	1	IECF	
Cc1cc(O)c2c3c(ncc2c1)C(=O)c1c(O[C@@H]2C[C@H](O)[C@H](O)[C@@H](C)O2)cccc1C3=O	2356768678	RHJZSFGUTPCBSW-BNFUDPRMSA-N	435.432	2.260	10	1	IECF	
COc1c(-c2cc(O)c(O)c(O)c2)oc2cc(OCCN3CCOCC3)cc(O)c2c1=O	473097915	DNBIPPTVEWAXAL-UHFFFAOYSA-N	445.424	2.002	10	1	IECF	
O=C(c1ccc(Cl)cc1)N1C[C@H]2COCCN2C2(CN(Cc3ccccc3O)C2)C1	2356288373	BZSJMNHQZKZBQR-FQEVSTJZSA-N	427.932	2.457	10	1	IECF	
O=C1O[C@H]2[C@@H](c3ccc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)c2c1cc(O)c(O)c2O	13340085	FDVGUFRMRNGBAK-DQLDELGASA-N	440.360	2.430	10	1	IECF	biogenic
COc1cc(C)cc2c1C(=O)[C@@H]1O[C@]1(c1c(C)cc3c(c1OC)C(=O)[C@@H]1O[C@H]1C3=O)C2=O	253664390	CMIBCIHGEZKFSR-HIGZBPRKSA-N	434.400	2.140	10	1	IECF	
CN1CCN(NC(=O)CN2C(=O)/C(=C/c3cccc(Cl)c3Cl)SC2=S)CC1	1857752289	CPKUKRHCUZNVLE-LCYFTJDESA-N	445.397	2.473	10	1	IECF	
COc1c(-c2ccc(O)c(O)c2)oc2cc(OCCN3CCOCC3)cc(O)c2c1=O	473110911	XNCDQKKXVCXIDJ-UHFFFAOYSA-N	429.425	2.296	10	1	IECF	
CC=C1CN2[C@H]3C[C@H]1[C@]1(C(=O)OC)[C@H]2C[C@@]2(c4cc(OC)ccc4N(C)[C@H]32)[C@H]1OC(C)=O	2356784993	QZNINFGIPGLDDT-IVVUGQQSSA-N	438.524	2.279	10	1	IECF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@@H](CO)[C@@H]1O2	95901617	XORJDKZTELKQNH-GODDJFOZSA-N	440.496	2.182	10	1	IECF	
COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(OCCN3CCOCC3)c2c1=O	473097113	CZTNZBPCZFHUSU-UHFFFAOYSA-N	429.425	2.296	10	1	IECF	
Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C=[N+]=[N-])CC[C@H](N)C(=O)O	963903547	AIFDBYKTQPKFBE-ZWWNWMABSA-N	446.504	2.320	10	1	IECF	
CN(C)c1ccc(-c2cn3c(=O)c4ncn([C@H]5C[C@H](N=[N+]=[N-])[C@@H](CO)O5)c4nc3[nH]2)cc1	101878524	RBTGCHDFYODGOX-NUEKZKHPSA-N	435.448	2.064	10	1	IECF	
Nc1ccc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1	790044	RGWHVJWPKILREH-IFMALSPDSA-N	431.496	2.175	10	1	IECF	
CN1C(=O)C[C@@H]2CN[C@]3(c4ccccc4C(=O)c4c(O)c(CO)cc(O)c43)c3cccc1c32	963021463	JJDIWRXSRNRBBU-ZBSNKRKSSA-N	442.471	2.480	10	1	IECF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCCCCCCO)O2)c(=O)[nH]c1=O	26816564	RGLHAGUTVZIGCP-BZUAXINKSA-N	439.469	2.298	10	1	IECF	
CCN(C)CC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN(C)CC)cccc1C2=O	73274144	JVOFNNZQBCQFCV-UHFFFAOYSA-N	436.512	2.242	10	1	IECF	
COc1cc(OC)c2c(c1)C(=O)c1cc3c(c(OC)c1C2=O)[C@H](CCOC(C)=O)[C@@H](O)O3	2356427135	PNAMHNCZMQGXMN-MYODQAERSA-N	442.420	2.235	10	1	IECF	
CCCNCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CNCCC)ccc1C2=O	40955172	OBGMWZLARFADCF-UHFFFAOYSA-N	436.512	2.338	10	1	IECF	in-vivo
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCO)c1ccc(Br)cn21	1772582174	SHSGRMDBSXRVQD-UHFFFAOYSA-N	429.226	2.411	10	1	IECF	
CCOC(=O)c1nnc2c(/N=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(C)nn2c1N	84671691	ABBOFSTTXSJNFM-GHVJWSGMSA-N	435.448	2.405	10	1	IECF	
COc1cc2c3c(c1OC)OC[C@@H](C)N3[C@@H]1C[C@@H]3OC(=O)C[C@@]34CCCN3CC[C@@]21[C@H]34	238762267	XYPYMDDMBRELAC-HYTSAWOVSA-N	426.513	2.485	10	1	IECF	
COc1cc(C)cc2c1C(=O)[C@H]1O[C@@]1(c1c(C)cc3c(c1OC)C(=O)[C@H]1O[C@@H]1C3=O)C2=O	101437398	CMIBCIHGEZKFSR-KOVSNXQUSA-N	434.400	2.140	10	1	IECF	
COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCO	13538967	UCMHGBCESZOZPQ-NVMNQCDNSA-N	427.482	2.172	10	1	IECF	
O=C(Oc1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1O)c1cc(O)c(O)c(O)c1	14642831	GNXIIYFUGQWDJG-UTKZUKDTSA-N	442.376	2.177	10	1	IECF	biogenic
CC(C)C[C@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O)C(=O)O	1857751172	VOXKCJAIEWKHLK-NSHDSACASA-N	447.827	2.461	10	1	IECF	
O=C(O)c1cccc2c1CCN[C@]21C(=O)[C@H](c2ccc(O)cc2)Oc2c(O)c(O)cc(O)c21	963125792	URZLVPZWNLTSCM-GBXCKJPGSA-N	449.415	2.299	10	1	IECF	
O=C1C[C@@](O)(C(F)(F)F)C2=C(C3CCN(c4ccc(OC(F)F)cc4)CC3)NNC2=N1	209116147	OSYYCKSSHVNKDQ-SFHVURJKSA-N	446.376	2.489	10	1	IECF	
O=C(N[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1	28477535	OXPOSZXXGJBLCM-YEJXKQKISA-N	441.392	2.101	10	1	IECF	
CCOC(=O)[P@@](=O)(OCC)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	27109671	UJPQXYKPTBTVPZ-IOMJLLKGSA-N	431.342	2.214	10	1	IECF	
COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O	85592701	WAVKSJFHYSUNQJ-MZOHPKPJSA-N	436.464	2.055	10	1	IECF	biogenic,in-vitro
O=C1CN(c2ncccc2-c2ccc3c4[nH]ncc4c(=O)n(CC(F)(F)F)c3c2)CCN1	220110202	MUPCVLLPTKDIBH-UHFFFAOYSA-N	442.401	2.438	10	1	IECF	
CCOc1ccc(N2C(=O)[C@H]3[C@H]4CCCN4C4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	19860485	NZDGULHFSAAYQF-AABGKKOBSA-N	430.460	2.487	10	1	IECF	
CC1(C)O[C@@H]2C[C@@]3(C[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H]2O1)OC(C)(C)OC3=O	40393509	UDVGHVNGBSBPLG-KRJBKCEQSA-N	434.441	2.385	10	1	IECF	
C[C@@H]1O[C@H](O[C@@H]2CCCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O	263600264	JVCZXJYDGGNFSK-CDLPNCNMSA-N	439.464	2.090	10	1	IECF	
Cc1cc(CO)c2c3c(oc2c1)C(=O)c1c(O[C@@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)cccc1C3=O	2356850323	PPGWJDUVLZFSGX-QSTJSHTISA-N	438.432	2.244	10	1	IECF	
CC(=O)OC[C@@H](CC[C@@H](C)O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O	2356564636	WIRVPOIVYVCROY-MWLCHTKSSA-N	430.409	2.092	10	1	IECF	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4C4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	102877459	NZDGULHFSAAYQF-ZCNNSNEGSA-N	430.460	2.487	10	1	IECF	
COC(=O)NCCc1n[nH]c2c1C(=O)c1c(OC)c(Cl)c(Cl)c(OC)c1C2=O	45338516	JPZQPQKEEWNUEC-UHFFFAOYSA-N	428.228	2.408	10	1	IECF	
CN1CCN(NC(=O)CN2C(=O)/C(=C/c3cc(Cl)ccc3Cl)SC2=S)CC1	1857637234	YWBQCBZMJAFAME-ZROIWOOFSA-N	445.397	2.473	10	1	IECF	
O=C(Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O)c1cc(O)c(O)c(O)c1	14642838	BGMKUBZMMGXFAE-DYESRHJHSA-N	442.376	2.177	10	1	IECF	biogenic
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccncc1	95859592	VHHIAINGBKGYCV-IUKKYPGJSA-N	426.561	2.500	10	1	IECF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@H](O)CC[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356572596	GKHOGRMKNUUWFH-LLBVYWAGSA-N	442.420	2.214	10	1	IECF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(N(C)C)cc2C1=O	61947901	VHHIAINGBKGYCV-IEGUWTFLSA-N	426.561	2.500	10	3	IECF	
COC(=O)CCCNC(=O)NCc1cc(O)c(O)c(Br)c1Br	13450081	LYBIWQWLDSLCDP-UHFFFAOYSA-N	440.088	2.375	10	1	IECF	biogenic
CC(=O)OC[C@@H](CC[C@H](C)O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O	2356564634	WIRVPOIVYVCROY-GXSJLCMTSA-N	430.409	2.092	10	1	IECF	
O=C(Oc1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O)c1cc(O)c(O)c(O)c1	14642834	GNXIIYFUGQWDJG-UWJYYQICSA-N	442.376	2.177	10	1	IECF	biogenic
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccc4cccnc4c3O)CC2)cc1	53230247	OYHOETVIOGVJPP-UHFFFAOYSA-N	428.470	2.355	10	1	IECF	
COc1ccc2c(c1)OCCN2CCN[C@H]1CC[C@H](CNS(=O)(=O)C(C)C)CC1	261192009	ZNJMSPBOTLSQBR-IYARVYRRSA-N	425.595	2.370	10	1	IECF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1CC[C@@H](O)[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356572595	GKHOGRMKNUUWFH-HCLVMJGWSA-N	442.420	2.214	10	1	IECF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1CC[C@@H](O)[C@@H]1OC(=O)/C=C\c1ccc(O)c(O)c1	238783953	GKHOGRMKNUUWFH-PQPJZZNQSA-N	442.420	2.214	10	1	IECF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCCCCCCO)O2)c(=O)[nH]c1=O	26816569	RGLHAGUTVZIGCP-XHSDSOJGSA-N	439.469	2.298	10	1	IECF	
Cc1c([C@@H](N)C(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1	103232535	MSKAWBBFSHBBTI-OAQYLSRUSA-N	445.516	2.104	10	1	IECF	
CC(=O)N1CCN(Cc2cc(Cl)cc(-c3ccc4c(O)nc(O)nc4n3)c2O)CC1	587368554	LGNKIBLPVWBOSH-UHFFFAOYSA-N	429.864	2.126	10	1	IECF	
CCOP(=O)(OCC)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	43072083	BQUAZFSNOQNGEW-HKWRFOASSA-N	448.329	2.473	10	1	IECF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCN1CCOCC1)c1c(Cl)cccn21	1857635920	HCDJPAMHVITCCA-UHFFFAOYSA-N	439.855	2.252	10	1	IECF	
O=c1c2cn[nH]c2c2ccc(-c3cccnc3N3C[C@H](O)[C@@H](O)C3)cc2n1CC(F)(F)F	220098847	IMEVMMIVIYXECA-IRXDYDNUSA-N	445.401	2.044	10	1	IECF	
COc1ccc(N2CCOCC2)c2cc(C(=O)NC3CCN(c4ncccn4)CC3)oc12	49034932	YHRJFTFVILMZLD-UHFFFAOYSA-N	437.500	2.467	10	1	IECF	
Cc1c(O)ccc2c1[C@](C)(c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)N[C@H](C(=O)O)C2	963469855	KYEQPQNGZLOPLZ-AOMKIAJQSA-N	427.457	2.308	10	1	IECF	
COc1cc(C)cc2c1C(=O)[C@H]1O[C@@]1(c1c(C)cc3c(c1OC)C(=O)[C@H]1O[C@H]1C3=O)C2=O	28713726	CMIBCIHGEZKFSR-SCDRESIJSA-N	434.400	2.140	10	1	IECF	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c1	586935960	LGTHCWNNHCQPPU-UHFFFAOYSA-N	437.481	2.368	10	1	IECF	
CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@@H](CO)[C@H]1O2	95901614	XORJDKZTELKQNH-SDZNXMPUSA-N	440.496	2.182	10	1	IECF	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O	2356741519	VCAZERSLRQBALC-FQEVSTJZSA-N	446.463	2.004	10	1	IECF	
CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(N)cc5)c4n3)cc2)CC1	1857621087	GDVJGWBMSKROOI-UHFFFAOYSA-N	428.500	2.253	10	1	IECF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@H](CO)[C@@H]1O2	95901615	XORJDKZTELKQNH-IGSZLMQBSA-N	440.496	2.182	10	1	IECF	
COc1cc(C)cc2c1C(=O)[C@@H]1O[C@@]1(c1c(C)cc3c(c1OC)C(=O)[C@@H]1O[C@@H]1C3=O)C2=O	169363325	CMIBCIHGEZKFSR-KJBBBAAKSA-N	434.400	2.140	10	1	IECF	
CN1CCN(C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H]3N(C)c4ccccc4C(=O)N23)CC1	96940368	BZGOHZANQYHEHZ-GMAHTHKFSA-N	429.524	2.457	10	1	IECF	
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccncc1	95847357	UFZWUKYQTKBBIK-JXQFQVJHSA-N	440.588	2.429	10	1	IECF	
O=[N+]([O-])c1ccc(/N=N/Cc2ccc(O)c(O)c2O)c(S(=O)(=O)N2CCOCC2)c1	169686827	APSAALPDGKNYKM-VHEBQXMUSA-N	438.418	2.016	10	1	IECF	
C[C@@]12C[C@@H](c3c(cc4c(c3O)C(=O)c3cccc(O)c3C4=O)[C@H]1O)[C@@]1(C=C3CCN=C3N1)O2	34241968	WJILPDSOFJUKJG-CAQMGDIKSA-N	444.443	2.211	10	1	IECF	biogenic
O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCN3CCN(c4ncccn4)CC3)nc21	95588278	HYDFIFCURYHMNR-UHFFFAOYSA-N	438.491	2.493	10	1	IECF	
NCCc1ccc(OC(=O)c2ccc(O)c(O)c2)c(OC(=O)c2ccc(O)c(O)c2)c1	1857758317	NGBDVZLCZCXFMX-UHFFFAOYSA-N	425.393	2.449	10	1	IECF	
CSCC[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)NCCc1ccc(O)c(O)c1	82152511	AHFOYWFURLFECJ-RRGWEWPQSA-N	446.525	2.119	10	1	IECF	
O=[N+]([O-])c1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(O)c2ncccc12	53226661	VWHLWKGSARCCMR-UHFFFAOYSA-N	428.470	2.355	10	1	IECF	
CC(C)[C@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O)C(=O)O	1857751518	AVIVKUDKCMVAOA-HNNXBMFYSA-N	433.800	2.071	10	1	IECF	
Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c1	15937540	MNXLAAOZWAESRJ-IBGZPJMESA-N	439.516	2.310	10	3	IECF	
O=C(N[C@H]1CN2CCC1CC2)c1cc2c(O)c3c(c(O)c2o1)C(=O)c1ccccc1C3=O	1857611437	BYZVITASXYHFOT-HNNXBMFYSA-N	432.432	2.443	10	1	IECF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCCCCCCO)O2)c(=O)[nH]c1=O	26816560	RGLHAGUTVZIGCP-OAGGEKHMSA-N	439.469	2.298	10	1	IECF	
CC1(C)C[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2c(O)cc(OCC(=O)O)cc2O1	962902081	VLRBMVRFITVBSN-NYHFZMIOSA-N	431.416	2.398	10	1	IECF	
CNCCNc1c2c(c(NCCNC(=N)N)c3ccsc13)C(=O)c1ccccc1C2=O	299827122	OVWQQABQRBTHHB-UHFFFAOYSA-N	436.541	2.203	10	1	IECF	
CC(=O)[C@H](/N=N\C1CCC(S(=O)(=O)NB2N=CS2)CC1)C(=O)Nc1ccccc1C	195502400	LFZKXFUHAOGLCE-ADIYHUEISA-N	449.367	2.334	10	1	IECF	
COc1ccc(N2CCN(C(=O)Cn3cnc4nc5c(cc4c3=O)CCCC5)CC2)cc1	8610405	CZSACAPINYFPQV-UHFFFAOYSA-N	433.512	2.028	10	1	IECF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCCCCCCO)O2)c(=O)[nH]c1=O	26816575	RGLHAGUTVZIGCP-ARFHVFGLSA-N	439.469	2.298	10	1	IECF	
CN1C(=O)C[C@@H]2CN[C@@]3(c4ccccc4C(=O)c4c(O)c(CO)cc(O)c43)c3cccc1c32	963021457	JJDIWRXSRNRBBU-SRGMZFCMSA-N	442.471	2.480	10	1	IECF	
O=C1c2ccc(O)c(O)c2[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2c(O)ccc(O)c21	962891261	CYFRSBXULVDJNP-ZAMGYDSWSA-N	437.379	2.083	10	1	IECF	
CC(=O)OC[C@H](CC[C@@H](C)O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O	2356564635	WIRVPOIVYVCROY-KOLCDFICSA-N	430.409	2.092	10	1	IECF	
COc1cc(C)cc2c1C(=O)[C@@H]1O[C@]1(c1c(C)cc3c(c1OC)C(=O)[C@@H]1O[C@@H]1C3=O)C2=O	58692891	CMIBCIHGEZKFSR-AWAHEQQVSA-N	434.400	2.140	10	1	IECF	
COc1ccc(-n2c(-c3ccc(N(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC	72172315	VJFZNRASPFBPFD-UHFFFAOYSA-N	435.484	2.173	10	1	IECF	
CCc1cc(I)cc(CC)c1C1C(=O)N2CCOCCN2C1=O	103168561	QZWOZIAGQQNHMI-UHFFFAOYSA-N	428.270	2.116	10	1	IECF	
CN(C)S(=O)(=O)c1c(O)c(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O	95562273	ZDODFLVJNKPLLD-UHFFFAOYSA-N	430.841	2.002	10	1	IECF	
C[C@@]12C[C@@H](c3c(cc4c(c3O)C(=O)c3cccc(O)c3C4=O)[C@@H]1O)[C@@]1(C=C3CCN=C3N1)O2	2356523560	WJILPDSOFJUKJG-YXMAIYFNSA-N	444.443	2.211	10	1	IECF	
CNC(=O)c1ccc2nc3ccccc3c(NCCCCNc3nc(N)nc(N)n3)c2c1	103225176	TTZLNSYIBKMVLU-UHFFFAOYSA-N	431.504	2.401	10	1	IECF	
CCCn1c(=O)n(Cc2ccc(N)cc2)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc21	27769214	WSTWMFPZDRAATE-UHFFFAOYSA-N	449.467	2.057	10	1	IECF	
O=C(/C=C/c1ccc(O)c(O)c1)NCc1cn(C[C@@H]2Cc3c([nH]c4ccccc34)CN2)nn1	1772651546	COAMHZJQGVWEHK-BVBGJJFLSA-N	444.495	2.215	10	1	IECF	
CN(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(C)C)ccc1C2=O	4393912	JIMGGRBZTYNLQQ-UHFFFAOYSA-N	436.512	2.242	10	1	IECF	
CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=N/C(=O)OC(C)(C)C)c(C)c(O)c3N1C[C@@H]1N[C@@H]12	53127904	FGMWSXRMSSZPHX-HPGZDJNISA-N	449.464	2.121	10	1	IECF	
CC(=O)N1CCC[C@H]1C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O	43018194	ZXTZQBYIRDTCMF-ZDUSSCGKSA-N	441.392	2.199	10	1	IECF	
Cc1c([C@H](N)C(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1	103232533	MSKAWBBFSHBBTI-NRFANRHFSA-N	445.516	2.104	10	1	IECF	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccc3cccnc3c2O)CC1	53314291	IFPYFCNTTMUOMY-UHFFFAOYSA-N	428.470	2.355	10	1	IECF	
CCCOCCn1c(=O)c(NCCN(C)C)nc2ncc(-c3ccc(OC)nc3)cc21	45246005	DCEILLNLELOEMK-UHFFFAOYSA-N	426.521	2.262	10	1	IECF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)N1CCOCC1)c1ccc(Br)cn21	72118937	RYCUYTRIEOOKKY-UHFFFAOYSA-N	440.253	2.345	10	1	IECF	
CC(=O)O[C@@H]([C@H]1C[C@@H]1C(=O)[C@@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H]1CC=CC(=O)O1	49055065	AYUDDNXPNFAQHF-CIHCSGAVSA-N	444.436	2.051	10	1	IECF	
CN1CCN(c2ccc(-c3nc4c(N[C@H]5[C@@H](C(N)=O)[C@@H]6C=C[C@H]5C6)ccnc4[nH]3)cc2)CC1	169329268	QIXPAJNDXGKYKH-SQBLYHGDSA-N	443.555	2.465	10	1	IECF	
CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](OC(C)=O)C2=O	2356342018	DJVADJFNDQYSQR-SFTDATJTSA-N	430.365	2.197	10	1	IECF	
CN1C(=O)C[C@@H]2CN[C@@]3(c4cccc1c42)c1c(ccc(O)c1O)C(=O)c1c(O)ccc(O)c13	963033850	VJYONQFRKOPKFT-NDHGSNPTSA-N	444.443	2.399	10	1	IECF	
O=C(O)CNC(=O)c1nc(-c2cncc(F)c2)c2c(=O)n(Cc3ccccc3)ccc2c1O	169710933	QGFJOZMOAVYMRD-UHFFFAOYSA-N	448.410	2.166	10	1	IECF	
CC(=O)N1CCN(c2ccc(CN(CC#N)S(=O)(=O)Cc3ccccc3)cc2)CC1	147279724	JCFSEUFOXRNQIK-UHFFFAOYSA-N	426.542	2.211	10	1	IECF	
O=c1c2cn[nH]c2c2ccc(-c3cccnc3N3C[C@H](O)[C@H](O)C3)cc2n1CC(F)(F)F	220098704	IMEVMMIVIYXECA-CALCHBBNSA-N	445.401	2.044	10	1	IECF	
COc1ccc2c(c1)OCCN2CCN[C@H]1CC[C@H](CNS(=O)(=O)C(C)C)CC1	101441327	ZNJMSPBOTLSQBR-HDICACEKSA-N	425.595	2.370	10	1	IECF	
NCCCC[C@@H](N)C(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	64447278	VUNLODYYBQTYFP-HXUWFJFHSA-N	432.524	2.176	10	1	IECF	
CC(=O)N1CCN(c2ccc(CN(C3COC3)S(=O)(=O)Cc3ccccc3)cc2)CC1	147261754	HIQFMVVGXZRNCH-UHFFFAOYSA-N	443.569	2.086	10	1	IECF	
Cc1c(Cl)nc(NCc2ccc(N)cc2)c(=O)n1CC(=O)Nc1cccc(CN)c1	28360710	MWJGPWNCEKXHTC-UHFFFAOYSA-N	426.908	2.497	10	1	IECF	
CN1C[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C12C(=O)c1ccccc1C2=O	1772573864	PBGBMTQYKHVXSN-HZPDHXFCSA-N	439.265	2.318	10	1	IECF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	586937925	HOARRXVHKHNXTM-NSHDSACASA-N	435.465	2.111	10	1	IECF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccncc1	95848513	UFZWUKYQTKBBIK-GLDPYIMESA-N	440.588	2.429	10	1	IECF	
CC=C1CN2[C@H]3C[C@H]1[C@@]1(C(=O)OC)[C@@H](OC(C)=O)[C@@]4(C[C@@H]21)c1cc(OC)ccc1N(C)[C@H]34	2356784995	QZNINFGIPGLDDT-OOTLDWOVSA-N	438.524	2.279	10	1	IECF	
COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(N(C)C)ccc4O[C@@H]3[C@H](CO)O2)cc1	95900337	FHQWFYFYGUWLTN-NROSNUSPSA-N	426.513	2.462	10	1	IECF	
CC[C@@H](C)[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O)C(=O)O	2356335211	WHACVUABXCQHBE-VGDKGRGNSA-N	447.827	2.461	10	1	IECF	
CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)c2c(C)sc([C@H](C)O)c2C3=O)O[C@@H](C)[C@@H]1O	2356425217	JGHOHVUBTOPRAL-YHGYEHJJSA-N	431.510	2.390	10	1	IECF	
COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cc(=O)n(C)cc2[S@@](C)=O)nc1	1772634093	YQIQSDYCNDTPNS-HBVOOJODSA-N	440.525	2.474	10	1	IECF	
Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C=[N+]=[N-])CC[C@H](N)C(=O)O	963903546	AIFDBYKTQPKFBE-ULYRPOKDSA-N	446.504	2.320	10	1	IECF	
CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)c2c(C)sc([C@H](C)O)c2C3=O)O[C@H](C)[C@H]1O	2356425211	JGHOHVUBTOPRAL-ADYWTMHJSA-N	431.510	2.390	10	1	IECF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(N(C)C)ccc3O[C@H]2[C@@H](CO)O1	95902085	YXRWVZTUBKEEPU-XZGZTLBWSA-N	426.513	2.462	10	1	IECF	
Cc1cc(O)c2c3c(ncc2c1)C(=O)c1c(O[C@@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)cccc1C3=O	2356768681	RHJZSFGUTPCBSW-RULACWDSSA-N	435.432	2.260	10	1	IECF	
CN1CCN(C(=O)c2ccc(-c3noc(-c4cc(O)c(O)c([N+](=O)[O-])c4)n3)cc2)CC1	49070778	DJBXWHUHOSUUBB-UHFFFAOYSA-N	425.401	2.111	10	1	IECF	
C[C@@]1(c2ccc(N3CCOCC3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O	1857600925	OIXUYSKUMCVDCQ-QFIPXVFZSA-N	429.423	2.451	10	1	IECF	
CCOC(=O)[P@](=O)(OCC)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	40698184	UJPQXYKPTBTVPZ-LJKOQLASSA-N	431.342	2.214	10	1	IECF	
CC(=O)N1CCN(c2ccc(OCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)CC1	473112271	CDFKDSAHIOQTEA-UHFFFAOYSA-N	432.484	2.225	10	1	IECF	
CC=C1CN2[C@H]3C[C@H]1[C@]1(C(=O)OC)[C@H]2C[C@@]2(c4cc(OC)ccc4N(C)[C@@H]32)[C@H]1OC(C)=O	2356784994	QZNINFGIPGLDDT-LNQVHFSNSA-N	438.524	2.279	10	1	IECF	
O=C(Cc1ccccc1)N[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nccs3)CS[C@H]12	26579627	GNTXCESTCMXBSX-XJKSGUPXSA-N	433.536	2.174	10	1	IECF	
CC(=O)O[C@H]([C@@H]1CC=CC(=O)O1)[C@@H]1C[C@@H]1C(=O)[C@H](C)OC(=O)C=Cc1ccc(O)c(O)c1	2356374651	AYUDDNXPNFAQHF-IATNMFJUSA-N	444.436	2.051	10	1	IECF	
COc1cc(C)cc2c1C(=O)[C@H]1O[C@]1(c1c(C)cc3c(c1OC)C(=O)[C@@H]1O[C@@H]1C3=O)C2=O	169363327	CMIBCIHGEZKFSR-CBJLPSGESA-N	434.400	2.140	10	1	IECF	
COc1cc(C=C2C(=O)NN=C2c2c(O)n(C)c3ccccc3c2=O)cc(OC)c1OC	2356863345	VFPXLIDQMZESDN-UHFFFAOYSA-N	435.436	2.187	10	1	IECF	
O=C(O)c1cccc2c1CCN[C@@]21C(=O)[C@@H](c2ccc(O)cc2)Oc2c(O)c(O)cc(O)c21	963125797	URZLVPZWNLTSCM-YKSBVNFPSA-N	449.415	2.299	10	1	IECF	
C[C@@H]1O[C@H](O[C@@H]2CCCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O	105306686	JVCZXJYDGGNFSK-GSJMYUNBSA-N	439.464	2.090	10	1	IECF	
O=S(=O)(N[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1ccccc1	169337545	XGYARYRGOAOLBE-QVKFZJNVSA-N	445.449	2.238	10	1	IECF	
Cc1cc(O)c2c3c(ncc2c1)C(=O)c1c(O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)cccc1C3=O	473091705	RHJZSFGUTPCBSW-GAUMXTCASA-N	435.432	2.260	10	1	IECF	
CN1C(=O)C[C@H]2CN[C@]3(c4cccc1c42)c1c(ccc(O)c1O)C(=O)c1c(O)ccc(O)c13	963033848	VJYONQFRKOPKFT-JPQMIFPKSA-N	444.443	2.399	10	1	IECF	
O=C1O[C@@H]2[C@H](c3cc(O)c(O)c(O)c3)Oc3cc(O)ccc3[C@H]2c2c1cc(O)c(O)c2O	13340086	FDVGUFRMRNGBAK-NDXORKPFSA-N	440.360	2.430	10	1	IECF	biogenic
COc1cc(/C=C\c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(O)c1O	587785246	JRJNRDIOHMFANF-DJWKRKHSSA-N	431.470	2.174	10	1	IECF	
COc1ccc(C(=O)n2cc(C=C3C(=O)NC(=S)NC3=O)c3cc(OC)ccc32)cc1	95584612	FRLFLXWDGMJAFR-UHFFFAOYSA-N	435.461	2.261	10	1	IECF	
Cc1cc(CO)c2c3c(oc2c1)C(=O)c1c(O[C@@H]2C[C@H](O)[C@@H](O)[C@@H](C)O2)cccc1C3=O	2356850321	PPGWJDUVLZFSGX-FOMLZVMISA-N	438.432	2.244	10	1	IECF	
NC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	98085334	LVPYVZCLOYJXIY-NBVRZTHBSA-N	434.481	2.497	10	1	IECF	
CC(=O)N1CCN(c2ccc3c(c2)OCCN(S(=O)(=O)Cc2ccccc2)C3)CC1	144466035	YDHSYELCBSWTAF-UHFFFAOYSA-N	429.542	2.080	10	1	IECF	
CN1CCN(C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H]3N(C)c4ccccc4C(=O)N23)CC1	96940369	BZGOHZANQYHEHZ-FYYLOGMGSA-N	429.524	2.457	10	1	IECF	
COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(N(C)C)ccc3O[C@H]2[C@@H](CO)O1	95902087	YXRWVZTUBKEEPU-KSZDXEJVSA-N	426.513	2.462	10	1	IECF	
CC(=O)[C@@H](/N=N\C1CCC(S(=O)(=O)NB2N=CS2)CC1)C(=O)Nc1ccccc1C	195502397	LFZKXFUHAOGLCE-KPXHWVTKSA-N	449.367	2.334	10	1	IECF	
COc1cc(C)cc2c1C(=O)[C@H]1O[C@@]1(c1c(C)cc3c(c1OC)C(=O)[C@@H]1O[C@@H]1C3=O)C2=O	169363326	CMIBCIHGEZKFSR-JSRBNTPPSA-N	434.400	2.140	10	1	IECF	
O=C(NCCCCCCCCNC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O	299865142	NJJJADFVPWJGKD-UHFFFAOYSA-N	448.472	2.421	10	1	IECF	
CSCCn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1c(O)ccc(O)c1-2	28758115	GEJITKQGABRLAI-UHFFFAOYSA-N	428.514	2.016	10	1	IECF	
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@H](CO)O1	95902084	YXRWVZTUBKEEPU-ZNMLIKKZSA-N	426.513	2.462	10	1	IECF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@@H](O)CC[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356572597	GKHOGRMKNUUWFH-WGGBDISSSA-N	442.420	2.214	10	1	IECF	
CCCOCCn1c(=O)c(N[C@H](CC)CO)nc2cnc(-c3ccc(OC)nc3)cc21	45316547	UYKOSUGLZKJVLU-MRXNPFEDSA-N	427.505	2.472	10	1	IECF	
C[C@H]1O[C@H](O[C@@H]2CCCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O	17022740	JVCZXJYDGGNFSK-IWOBRKQQSA-N	439.464	2.090	10	1	IECF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccncc1	95847849	UFZWUKYQTKBBIK-IECBHUPTSA-N	440.588	2.429	10	1	IECF	
Nc1ccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1	790042	RGWHVJWPKILREH-RBBKRZOGSA-N	431.496	2.175	10	1	IECF	
C[C@@]12C[C@@H](c3c(cc4c(c3O)C(=O)c3cccc(O)c3C4=O)[C@H]1O)[C@]1(C=C3CCN=C3N1)O2	34392936	WJILPDSOFJUKJG-NBOXLTDRSA-N	444.443	2.211	10	1	IECF	biogenic
CC(C)C[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O)C(=O)O	2356335182	VOXKCJAIEWKHLK-LLVKDONJSA-N	447.827	2.461	10	1	IECF	
CN(C)CCNC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O	72120143	HASQKQXWYRELHA-UHFFFAOYSA-N	441.285	2.164	10	1	IECF	
CN1CCN(c2ccc(CNc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)cc2)CC1	64503794	VBIZVJHNGIEVRC-UHFFFAOYSA-N	431.544	2.044	10	1	IECF	
O=C(O)C[C@@H](OC(=O)c1cc(-c2ccc(O)c(O)c2)c2cc(O)c(O)cc2c1)C(=O)O	13340198	JBWSHFXUSJIRBC-GOSISDBHSA-N	428.349	2.414	10	1	IECF	biogenic,in-vitro
CN[C@@H]1C[C@H](Oc2cc(C)cc3cnc4c(c23)C(=O)c2cccc(O)c2C4=O)O[C@@H](C)[C@H]1O	13334493	UBHGSZOGZALUQM-URJANNDTSA-N	448.475	2.487	10	1	IECF	biogenic
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(N(C)C)cc2C1=O	95861568	VHHIAINGBKGYCV-STSQHVNTSA-N	426.561	2.500	10	1	IECF	
COc1cccc(NC(=O)CC(=O)N2N[C@@H](C)[C@@H](/N=N/c3cccc(C(=O)O)c3)C2=O)c1	73275610	TYEJEAXUAYHKNK-PYLOGRKQSA-N	439.428	2.136	10	1	IECF	
CN1C[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2C12C(=O)c1ccccc1C2=O	1772573862	PBGBMTQYKHVXSN-CVEARBPZSA-N	439.265	2.318	10	1	IECF	
O=C(NCCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	5822842	FCCTXZSXMBDDKM-UHFFFAOYSA-N	448.472	2.421	10	1	IECF	
O=C(N[C@@H]1CN2CCC1CC2)c1cc2c(O)c3c(c(O)c2o1)C(=O)c1ccccc1C3=O	1857611438	BYZVITASXYHFOT-OAHLLOKOSA-N	432.432	2.443	10	1	IECF	
COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(N(C)C)ccc4O[C@H]3[C@H](CO)O2)cc1	95900339	FHQWFYFYGUWLTN-HJBWUJCXSA-N	426.513	2.462	10	1	IECF	
Cc1cnc(C(=O)N2CCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)CC2)cn1	220998713	MDIBRJYDSZHEAL-UHFFFAOYSA-N	447.495	2.489	10	1	IECF	
CNS(=O)(=O)c1cccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12	27768574	STHSQLVFLYOXRM-UHFFFAOYSA-N	437.525	2.136	10	1	IECF	
Cc1cc(O)c2c3c(ncc2c1)C(=O)c1c(O[C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)cccc1C3=O	2356768679	RHJZSFGUTPCBSW-DKTCFHKXSA-N	435.432	2.260	10	1	IECF	
COc1cccc(NC(=O)CC(=O)N2N[C@@H](C)[C@H](/N=N/c3cccc(C(=O)O)c3)C2=O)c1	73275601	TYEJEAXUAYHKNK-OQLSNTKOSA-N	439.428	2.136	10	1	IECF	
NCCCC[C@H](N)C(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	64447279	VUNLODYYBQTYFP-FQEVSTJZSA-N	432.524	2.176	10	1	IECF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(N)(=O)=O)(c2ccccc2O)N1	587843507	ZXSYGDZKHCTPNG-QGHHPUGFSA-N	429.311	2.360	10	1	IECF	
CN(C)CCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CCN(C)C)cccc1C2=O	4393905	ANVAUNVCPJJTSF-UHFFFAOYSA-N	436.512	2.242	10	1	IECF	
O=c1oc2c(O)cc([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)cc2c2c(O)c(O)c(O)cc12	13358812	MLLKYCCCVKMSMP-YWZLYKJASA-N	440.360	2.217	10	1	IECF	biogenic
O=C(O)c1cccc2c1CCN[C@@]21C(=O)[C@H](c2ccc(O)cc2)Oc2c(O)c(O)cc(O)c21	963125795	URZLVPZWNLTSCM-RDPSFJRHSA-N	449.415	2.299	10	1	IECF	
Nc1ccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1	790038	RGWHVJWPKILREH-UNMCSNQZSA-N	431.496	2.175	10	1	IECF	
O=C1c2ccccc2-c2c1c1ccc(I)cc1c(=O)n2C[C@H](O)CO	473172573	XVOSASZNKJDPED-NSHDSACASA-N	447.228	2.171	10	1	IECF	
CN(C)c1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@@H](CO)[C@H]1O2	95901616	XORJDKZTELKQNH-YDGOEMPPSA-N	440.496	2.182	10	1	IECF	
CC(C)C[C@H](N)C(=O)N/C(=C\c1ccc(O)c(O)c1)C(=O)N/C=C/c1ccc(O)c(O)c1	14824586	BPDOMGXKAJDROP-YERNPALCSA-N	441.484	2.127	10	1	IECF	
COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)NCC(=O)O)cc31)cn2C	13538947	YZOYWCSAGNFODI-IDUWFGFVSA-N	441.465	2.043	10	1	IECF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(N(C)C)cc2CC1=O	95849066	UFZWUKYQTKBBIK-YDIMBITNSA-N	440.588	2.429	10	1	IECF	
COC1CCN(C(=O)c2ccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)cc2)CC1	473152441	UCQQRXUYMKESQN-UHFFFAOYSA-N	430.464	2.353	10	1	IECF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC[C@H]1O	238732648	GKHOGRMKNUUWFH-XADRFJDCSA-N	442.420	2.214	10	1	IECF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(N)(=O)=O)(c2ccccc2O)N1	587843502	ZXSYGDZKHCTPNG-BTDLBPIBSA-N	429.311	2.360	10	1	IECF	
CCCOCCn1c(=O)c(NCCN(C)C)nc2cnc(-c3ccc(OC)nc3)cc21	45244921	GVPJUOVLCBLQQT-UHFFFAOYSA-N	426.521	2.262	10	1	IECF	
CNCCOC(=O)/C=C1\CC[C@H]2[C@H](C(=O)C(=O)[C@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)[C@H]1C	238778628	ZZODRCCZLRFTIB-GOUCPHEHSA-N	433.545	2.475	10	1	IECF	
O=C(Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O)c1cc(O)c(O)c(O)c1	14642844	BGMKUBZMMGXFAE-UTKZUKDTSA-N	442.376	2.177	10	1	IECF	biogenic
Nc1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1	790040	RGWHVJWPKILREH-IRLDBZIGSA-N	431.496	2.175	10	1	IECF	
CC(=O)O[C@H]([C@@H]1CC=CC(=O)O1)[C@@H]1C[C@H]1C(=O)[C@@H](C)OC(=O)C=Cc1ccc(O)c(O)c1	2356374652	AYUDDNXPNFAQHF-RSGIHBIPSA-N	444.436	2.051	10	1	IECF	
CNCCOC(=O)C=C1CC[C@@H]2[C@H](C(=O)C(=O)[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)OC)[C@@H]1C	2356708723	ZZODRCCZLRFTIB-SHKKAOKVSA-N	433.545	2.475	10	1	IECF	
COc1cc(OC)c2c(c1)C(=O)c1cc3c(c(OC)c1C2=O)[C@H](CCOC(C)=O)[C@H](O)O3	2356427134	PNAMHNCZMQGXMN-DAOPMYJZSA-N	442.420	2.235	10	1	IECF	
COc1cc(/C=C/c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(O)c1O	587785250	JRJNRDIOHMFANF-GORDUTHDSA-N	431.470	2.174	10	1	IECF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c2c1	586947963	IYCMOVGHGWBDJY-UHFFFAOYSA-N	438.531	2.338	10	1	IECF	
CN(C)CCSc1ccc(C=c2nc(O)c(=Cc3ccc(N(C)C)cc3)nc2O)s1	253930730	YKNWTTHWRGEQLE-UHFFFAOYSA-N	442.610	2.327	10	1	IECF	
CC[C@H](C)[C@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O)C(=O)O	1857638314	WHACVUABXCQHBE-GYKQLYQFSA-N	447.827	2.461	10	1	IECF	
CCNCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNCC)ccc1C2=O	40414231	HJVRZEPJBMFCNQ-UHFFFAOYSA-N	436.512	2.338	10	1	IECF	in-vivo
C[C@H]1CCCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]	40390776	RWSBXKAJKCFZQL-KTRJSDSNSA-N	428.362	2.282	10	1	IECF	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O	2356741520	VCAZERSLRQBALC-HXUWFJFHSA-N	446.463	2.004	10	1	IECF	
O=C(O)[C@H]1N[C@@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	101352929	SRLOIPDJEPYJRI-WCVJEAGWSA-N	449.232	2.197	10	1	IECF	
COC1=CC(=O)N(c2ccc3nc[nH]c3c2)[C@H]1c1ccc(N2CCS(=O)(=O)CC2)cc1	96172357	BUBCYTPLJASONC-QFIPXVFZSA-N	438.509	2.416	10	1	IECF	
CN(C)CCC(=O)Nc1cccc2c1C(=O)c1cccc(NC(=O)CCN(C)C)c1C2=O	13556206	YXNNAMQSLYSKND-UHFFFAOYSA-N	436.512	2.242	10	1	IECF	
CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)c2c(C)sc([C@H](C)O)c2C3=O)O[C@@H](C)[C@H]1O	2356425213	JGHOHVUBTOPRAL-FUPUUBKYSA-N	431.510	2.390	10	1	IECF	
OC[C@@H]1O[C@H](Oc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)[C@@H](O)[C@H](O)[C@H]1O	84632020	KDVZTVVULZSKQC-JRBASJLZSA-N	448.475	2.310	10	1	IECF	
COc1c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(OCCN3CCOCC3)c2c1=O	473094774	WAONQZIVVYVJTD-UHFFFAOYSA-N	445.424	2.002	10	1	IECF	
O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O)c1cc(O)c(O)c(O)c1	14642828	GNXIIYFUGQWDJG-LAUBAEHRSA-N	442.376	2.177	10	1	IECF	biogenic
CN1CCN(CCCn2c3c(c4ccc(N)cc4c2=O)C(=O)c2cc4c(cc2-3)OCO4)CC1	653798205	ABSHVPHGWLYQIU-UHFFFAOYSA-N	446.507	2.161	10	1	IECF	
COCCN(Cc1ccc(N2CCN(C(C)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1	147273611	KFMGZDRDOPHRIL-UHFFFAOYSA-N	445.585	2.334	10	1	IECF	
Cc1ccc(/C=C/C(=O)N2CCN(CCCNC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1	58590522	RTPNTKLGUUHIBG-BQYQJAHWSA-N	439.512	2.089	10	1	IECF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2ccc(N3CCN(CCO)CC3)cc2Cl)N1	962901732	KYCIGWAKSOIXNX-PZJWPPBQSA-N	433.911	2.282	10	1	IECF	
O=C(O)[C@H]1N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	72333388	SRLOIPDJEPYJRI-JJXSEGSLSA-N	449.232	2.197	10	1	IECF	
N=C(N)NCCNc1c2c(c(NCCCN)c3sccc13)C(=O)c1ccccc1C2=O	299832278	UHZKIRDPQVSLCI-UHFFFAOYSA-N	436.541	2.332	10	1	IECF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(Cc2ccc(N)cc2)c1=O	27864076	JQFZHFFIHFBVEI-UHFFFAOYSA-N	449.467	2.057	10	1	IECF	
CCCCNS(=O)(=O)c1ccc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c2c1	586949093	YYOQJNWMLJEHEW-UHFFFAOYSA-N	438.531	2.385	10	1	IECF	
COc1cccc(OC(=O)c2cc(O)c(O)c(O)c2)c1OC(=O)c1cc(O)c(O)c(O)c1	49068152	SZKUKPXAFVTFSM-UHFFFAOYSA-N	444.348	2.367	10	1	IECF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1CC[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356572598	GKHOGRMKNUUWFH-XTQVGHSUSA-N	442.420	2.214	10	1	IECF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCCCCCBr)c1=O	40786570	SZMFBFWPVFGWIS-IHRRRGAJSA-N	430.303	2.232	10	1	IECF	
CNCCOC(=O)/C=C1\CC[C@H]2[C@@H](C(=O)C(=O)[C@@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)[C@H]1C	238785232	ZZODRCCZLRFTIB-QYBSBWJOSA-N	433.545	2.475	10	1	IECF	
CN(C)c1ccc([C@H]2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1	64553197	GIMQBXWKJVVQOP-HXUWFJFHSA-N	440.485	2.316	10	1	IECF	
COc1cc(C)cc2c1C(=O)[C@H]1O[C@]1(c1c(C)cc3c(c1OC)C(=O)[C@H]1O[C@@H]1C3=O)C2=O	101437389	CMIBCIHGEZKFSR-LUGTWXOSSA-N	434.400	2.140	10	1	IECF	
COC(=O)C(=O)c1c(-c2ccc(N3CCOCC3)cc2)[nH]c2ccc(S(C)(=O)=O)cc12	587651208	NJWHHRFQWDSWJF-UHFFFAOYSA-N	442.493	2.431	10	1	IECF	
CCOC(=O)[P@](=O)(OCC)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	27109673	UJPQXYKPTBTVPZ-OHQMKMRYSA-N	431.342	2.214	10	1	IECF	
C[C@@H]1O[C@H](O[C@@H]2CCCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O	263600265	JVCZXJYDGGNFSK-XAPZRWQFSA-N	439.464	2.090	10	1	IECF	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(N(C)C)ccc4O[C@H]3[C@@H](CO)O2)cc1	95900338	FHQWFYFYGUWLTN-YCYVKTGYSA-N	426.513	2.462	10	1	IECF	
COc1ccc(N2CCN(CCCNc3ncccc3C(=O)N(C)C)CC2)c(OC)c1	13764565	IPRRGOQYCLEODJ-UHFFFAOYSA-N	427.549	2.425	10	1	IECF	
Cn1c(OC2CCN(c3ccc4c(c3)COC(=O)N4)CC2)nc(-c2ccncn2)cc1=O	146618725	DGUOFFGWYAPZTC-UHFFFAOYSA-N	434.456	2.347	10	1	IECF	
CCCC(=O)c1c(OS(=O)(=O)O)cc(O)c2c1C(=O)c1cc(OC)cc(O)c1C2=O	14686484	XFSXEUWNQRLSJU-UHFFFAOYSA-N	436.394	2.046	10	1	IECF	biogenic
O[C@@H]1[C@@H](CSc2nccs2)O[C@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O	49014468	AGMGBBJIURGCRA-GDLHICMESA-N	434.547	2.049	10	1	IECF	
Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c1	15937539	MNXLAAOZWAESRJ-LJQANCHMSA-N	439.516	2.310	10	3	IECF	
CCOC(=O)C[P@](=O)(OCC)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@@H]1N=[N+]=[N-]	253635046	BAJBRZZNLLYYCO-MKABQOKWSA-N	445.369	2.033	10	1	IECF	
CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)c2c(C)sc([C@H](C)O)c2C3=O)O[C@H](C)[C@@H]1O	2356425215	JGHOHVUBTOPRAL-GPOAPJMJSA-N	431.510	2.390	10	1	IECF	
O=C(Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O)c1cc(O)c(O)c(O)c1	14642841	BGMKUBZMMGXFAE-LAUBAEHRSA-N	442.376	2.177	10	1	IECF	biogenic
O=C(N[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1	28477912	OXPOSZXXGJBLCM-LRTDBIEQSA-N	441.392	2.101	10	1	IECF	
COC1=CC(=O)N(c2ccc3nc[nH]c3c2)[C@@H]1c1ccc(N2CCS(=O)(=O)CC2)cc1	96172356	BUBCYTPLJASONC-JOCHJYFZSA-N	438.509	2.416	10	1	IECF	
Cc1cc(O)c2c3c(ncc2c1)C(=O)c1c(O[C@@H]2C[C@H](O)[C@@H](O)[C@@H](C)O2)cccc1C3=O	2356768680	RHJZSFGUTPCBSW-IHVXWDLPSA-N	435.432	2.260	10	1	IECF	
CC[C@@H](C)[C@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O)C(=O)O	1857638315	WHACVUABXCQHBE-QZTNRIJFSA-N	447.827	2.461	10	1	IECF	
CN1C(=O)C[C@H]2CN[C@@]3(c4ccccc4C(=O)c4c(O)c(CO)cc(O)c43)c3cccc1c32	963021453	JJDIWRXSRNRBBU-NRRJATNASA-N	442.471	2.480	10	1	IECF	
O=C(Oc1cccc(F)c1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	49114012	WUKODQSECCIISK-UHFFFAOYSA-N	432.312	2.498	10	1	IECF	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1	586949720	YNFXDNHSWQXBQL-UHFFFAOYSA-N	426.458	2.366	10	1	IECF	
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@@H](CO)O1	95902088	YXRWVZTUBKEEPU-NAOSLSSXSA-N	426.513	2.462	10	1	IECF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(N)(=O)=O)(c2ccccc2O)N1	587840683	MJTGLMMYHAUPJP-BTDLBPIBSA-N	429.311	2.360	10	1	IECF	
Cc1c(C(=O)NCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1	64539296	FPCAVCFXHUFGLO-UHFFFAOYSA-N	426.542	2.392	10	1	IECF	
CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc4c(c3)OCO4)O[C@H](CO)[C@H]1O2	95901618	XORJDKZTELKQNH-MJHBTERZSA-N	440.496	2.182	10	1	IECF	
Cn1c(=O)c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(O)c2cc(O)c(O)cc21	169312696	FLPROBFPVXCIRQ-UHFFFAOYSA-N	437.496	2.297	10	1	IECF	
CC(=O)N1Cc2ccc(N3CCC(Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)cc2C1	146501811	LPMQNPCHBUIBDT-UHFFFAOYSA-N	446.511	2.147	10	1	IECF	
CC(=O)O[C@@H]([C@H]1C[C@@H]1C(=O)[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H]1CC=CC(=O)O1	49055062	AYUDDNXPNFAQHF-VBHVBIRISA-N	444.436	2.051	10	1	IECF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COC(=O)OCCCCCCCCO)O2)c(=O)[nH]c1=O	38145248	RGLHAGUTVZIGCP-JYJNAYRXSA-N	439.469	2.298	10	1	IECF	
CC(=O)CC[C@H](COC(C)=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O	1772588076	OPWPUUVQTUNWPD-LLVKDONJSA-N	428.393	2.300	10	1	IECF	
CC=C1CN2[C@H]3C[C@H]1[C@@]1(C(=O)OC)[C@@H](OC(C)=O)[C@@]4(C[C@@H]21)c1cc(OC)ccc1N(C)[C@@H]34	2356784992	QZNINFGIPGLDDT-AWKPQYGQSA-N	438.524	2.279	10	1	IECF	
C[C@@H]1CCCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]	40390773	RWSBXKAJKCFZQL-VWVGLDRISA-N	428.362	2.282	10	1	IECF	
CN(C)c1ccc([C@@H]2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1	64553200	GIMQBXWKJVVQOP-FQEVSTJZSA-N	440.485	2.316	10	1	IECF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(N(C)C)cc2CC1=O	95845935	UFZWUKYQTKBBIK-IMWIBFENSA-N	440.588	2.429	10	1	IECF	
COc1cc(OC)c2c(c1)C(=O)c1cc3c(c(OC)c1C2=O)[C@@H](CCOC(C)=O)[C@@H](O)O3	2356427136	PNAMHNCZMQGXMN-SPSFWMDKSA-N	442.420	2.235	10	1	IECF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	238736328	GKHOGRMKNUUWFH-UJAKTDRGSA-N	442.420	2.214	10	1	IECF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCCCCCBr)c1=O	40786574	SZMFBFWPVFGWIS-RDBSUJKOSA-N	430.303	2.232	10	1	IECF	
CC(=O)N1CCC2(CC1)C[C@]1(NCCc3c(C(=O)O)cccc31)c1ccc(O)c(O)c1O2	963130045	HZKRJSVDGXCNAY-XMMPIXPASA-N	438.480	2.349	10	1	IECF	
O=C(O)[C@H]1N[C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	72333387	SRLOIPDJEPYJRI-FZKCQIBNSA-N	449.232	2.197	10	1	IECF	
CCOCc1cn(-c2cccc(S(=O)(=O)Nc3cccc(N4CCOCC4)c3)c2)nn1	1857610295	NPYFWUSCQSPXJV-UHFFFAOYSA-N	443.529	2.441	10	1	IECF	
CC[C@](Cc1cc(O)c(O)c(CCO)c1)(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356453820	NHAGXLVAOJEZEV-JOCHJYFZSA-N	432.425	2.076	10	1	IECF	
CC(C)C[C@@H](N)C(=O)NC(=Cc1ccc(O)c(O)c1)C(=O)NC=Cc1ccc(O)c(O)c1	2356609965	BPDOMGXKAJDROP-MRXNPFEDSA-N	441.484	2.127	10	1	IECF	
O=C1O[C@@H]2[C@@H](c3cc(O)c(O)c(O)c3)Oc3cc(O)ccc3[C@@H]2c2c1cc(O)c(O)c2O	15112014	FDVGUFRMRNGBAK-HBGVWJBISA-N	440.360	2.430	10	1	IECF	biogenic
C[C@@]1(C(F)(F)F)Cn2c(nc(N3C[C@@H]4C[C@H]3CO4)cc2=O)N1CCc1ccc(N)cc1	210874875	YUXFPNANECTRQT-FTRWYGJKSA-N	435.450	2.187	10	1	IECF	
CN(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(C)C)cc1C2=O	13556223	AQCKBKAIOZBOLD-UHFFFAOYSA-N	436.512	2.242	10	1	IECF	
CN1C[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2C12C(=O)c1ccccc1C2=O	1772573863	PBGBMTQYKHVXSN-HOTGVXAUSA-N	439.265	2.318	10	1	IECF	
CN1C(=O)C[C@H]2CN[C@]3(c4ccccc4C(=O)c4c(O)c(CO)cc(O)c43)c3cccc1c32	963021461	JJDIWRXSRNRBBU-WHDAMIPWSA-N	442.471	2.480	10	1	IECF	
CNCCOC(=O)C=C1CC[C@@H]2[C@H](C(=O)C(=O)[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)OC)[C@H]1C	2356708724	ZZODRCCZLRFTIB-SULXWTHKSA-N	433.545	2.475	10	1	IECF	
CC(=O)N1CCC2(CC1)C[C@@]1(NCCc3c(C(=O)O)cccc31)c1ccc(O)c(O)c1O2	963130040	HZKRJSVDGXCNAY-DEOSSOPVSA-N	438.480	2.349	10	1	IECF	
CC(=O)CC[C@@H](COC(C)=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O	2356328095	OPWPUUVQTUNWPD-NSHDSACASA-N	428.393	2.300	10	1	IECF	
O=C(Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O)c1cc(O)c(O)c(O)c1	14642847	BGMKUBZMMGXFAE-UWJYYQICSA-N	442.376	2.177	10	1	IECF	biogenic
CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OC(C)=O)C2=O	2356342017	DJVADJFNDQYSQR-RTWAWAEBSA-N	430.365	2.197	10	1	IECF	
CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OC(C)=O)C2=O	103241615	DJVADJFNDQYSQR-LEWJYISDSA-N	430.365	2.197	10	1	IECF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(N)(=O)=O)(c2ccccc2O)N1	587840682	MJTGLMMYHAUPJP-BMLIUANNSA-N	429.311	2.360	10	1	IECF	
CN(C)CCC(=O)Nc1ccc(NC(=O)CCN(C)C)c2c1C(=O)c1ccccc1C2=O	26972509	MOLNOJMQDXFBME-UHFFFAOYSA-N	436.512	2.242	10	1	IECF	
CC[C@@](Cc1cc(O)c(O)c(CCO)c1)(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356453821	NHAGXLVAOJEZEV-QFIPXVFZSA-N	432.425	2.076	10	1	IECF	
CN1C(=O)C[C@@H]2CN[C@]3(c4cccc1c42)c1c(ccc(O)c1O)C(=O)c1c(O)ccc(O)c13	963033855	VJYONQFRKOPKFT-SSINHNECSA-N	444.443	2.399	10	1	IECF	
Cc1c(O)ccc2c1[C@@](C)(c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)N[C@H](C(=O)O)C2	963469857	KYEQPQNGZLOPLZ-KSFYIVLOSA-N	427.457	2.308	10	1	IECF	
CNCCNc1c2c(c(NCCNC(=N)N)c3sccc13)C(=O)c1ccccc1C2=O	299824741	ISRFVFJVMPKWKA-UHFFFAOYSA-N	436.541	2.203	10	1	IECF	
C[C@@]12C[C@@H](c3c(cc4c(c3O)C(=O)c3cccc(O)c3C4=O)[C@@H]1O)[C@]1(C=C3CCN=C3N1)O2	2356523559	WJILPDSOFJUKJG-JMDDAEPCSA-N	444.443	2.211	10	1	IECF	
O=C(O)[C@H]1N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	101352930	SRLOIPDJEPYJRI-FPCVCCKLSA-N	449.232	2.197	10	1	IECF	
CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](OC(C)=O)C2=O	2356342016	DJVADJFNDQYSQR-NHCUHLMSSA-N	430.365	2.197	10	1	IECF	
COc1cc(OC(=O)c2cc(O)c(O)c(O)c2)ccc1OC(=O)c1cc(O)c(O)c(O)c1	84730782	NNYMOXCLLAFSJM-UHFFFAOYSA-N	444.348	2.367	10	1	IECF	
O=C(O)CNC(=O)c1nc(-c2cncc(F)c2)c2ccc(=O)n(Cc3ccccc3)c2c1O	169710967	CYCZIKXJTFVYOW-UHFFFAOYSA-N	448.410	2.166	10	1	IECF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(N)(=O)=O)(c2ccccc2O)N1	587843500	ZXSYGDZKHCTPNG-BMLIUANNSA-N	429.311	2.360	10	1	IECF	
COc1cc(C)cc2c1C(=O)[C@@H]1O[C@]1(c1c(C)cc3c(c1OC)C(=O)[C@H]1O[C@@H]1C3=O)C2=O	101437394	CMIBCIHGEZKFSR-CJTFWIGWSA-N	434.400	2.140	10	1	IECF	
CC[C@H](C)[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O)C(=O)O	2356335210	WHACVUABXCQHBE-HYORBCNSSA-N	447.827	2.461	10	1	IECF	
CNCCOC(=O)C=C1CC[C@@H]2[C@H](C(=O)C(=O)[C@@H]3[C@](C)(C(=O)OC)CCC[C@@]32C)[C@H]1C	2356708722	ZZODRCCZLRFTIB-ITRPJLOTSA-N	433.545	2.475	10	1	IECF	
CNCCOC(=O)C=C1CC[C@@H]2[C@H](C(=O)C(=O)[C@@H]3[C@](C)(C(=O)OC)CCC[C@@]32C)[C@@H]1C	2356708725	ZZODRCCZLRFTIB-UDJGJLFBSA-N	433.545	2.475	10	1	IECF	
c1ncn(CCOc2ccc3c(c2)CN2CN3Cc3cc(OCCn4cncn4)ccc32)n1	299822501	ADLBICVZLFSTQS-UHFFFAOYSA-N	444.499	2.325	10	1	IECF	
N[C@@H](Cc1c[nH]c2ccccc12)Cn1cc(CNC(=O)/C=C/c2ccc(O)c(O)c2)nn1	1772571215	JOZYFXGZTZPCQK-JKNJVXJCSA-N	432.484	2.070	10	1	IECF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(N(C)C)ccc3O[C@H]2[C@H](CO)O1	61922825	YXRWVZTUBKEEPU-UNBWHIKDSA-N	426.513	2.462	10	3	IECF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)OCCCCCCCCO)O2)c(=O)[nH]c1=O	38145250	RGLHAGUTVZIGCP-PMPSAXMXSA-N	439.469	2.298	10	1	IECF	
O=C(OCCCCN1CCOCC1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	209358014	DHXCLUCKFOULQA-UHFFFAOYSA-N	425.437	2.142	10	1	IECF	
O=C(O)CCCCN1C(=O)C(=CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)SC1=S	2356751979	DFGQAXWJOJKGKL-KGLIPLIRSA-N	433.555	2.224	10	1	IECF	
O=C(c1ccc(Cl)cc1)N1C[C@H]2COCCN2C2(CN(Cc3ccc(O)c(O)c3)C2)C1	2356289660	WSOPEARLSILWLD-IBGZPJMESA-N	443.931	2.162	10	1	IECF	
O[C@@H]1[C@@H](CSc2nccs2)O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O	49014465	AGMGBBJIURGCRA-LSCFUAHRSA-N	434.547	2.049	10	1	IECF	
Cc1nc2sc(S(N)(=O)=O)nn2c(=O)c1/N=N/c1ccc(Br)cc1	72180675	MIHXVEZQSAXVMB-WUKNDPDISA-N	429.281	2.285	10	1	IECF	
Cc1[nH]c(=O)nc(NCCNCCO)c1C(=O)Nc1c2ccccc2nc2ccccc12	5581691	AJJVNWZXCBSIAH-UHFFFAOYSA-N	432.484	2.026	10	1	IECF	
O=c1oc2c(O)cc([C@@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc2c2c(O)c(O)c(O)cc12	13358806	MLLKYCCCVKMSMP-QRWLVFNGSA-N	440.360	2.217	10	1	IECF	biogenic
COc1cc2c(c(OC)c1OC)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN)C2=O	35079967	PXEMKFFENAQBRD-UHFFFAOYSA-N	439.424	2.496	10	1	IECF	
COc1ccc(N2CCN(Cc3nc4c5cccc(OC)c5[nH]c(=N)n4n3)[C@H](C)C2)cc1	473249045	SAFUTBJYBAFUQI-OAHLLOKOSA-N	433.516	2.418	10	1	IECF	
O=C1c2ccc(O)c(O)c2[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2c(O)ccc(O)c21	962891251	CYFRSBXULVDJNP-NPMABZOXSA-N	437.379	2.083	10	1	IECF	
O=C(NCCCCNC(=O)c1cc2cc(O)c(O)cc2[nH]1)c1cc2cc(O)c(O)cc2[nH]1	35001342	TYRJRBAMVHMUTQ-UHFFFAOYSA-N	438.440	2.412	10	1	IECF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(N)(=O)=O)(c2ccccc2O)N1	587840685	MJTGLMMYHAUPJP-QGHHPUGFSA-N	429.311	2.360	10	1	IECF	
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccncc1	95845961	UFZWUKYQTKBBIK-XLNZFTOWSA-N	440.588	2.429	10	1	IECF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2ccc(N3CCN(CCO)CC3)cc2Cl)N1	962901728	KYCIGWAKSOIXNX-FPOVZHCZSA-N	433.911	2.282	10	1	IECF	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4cccnc4c3O)CC2)cc1OC	53242963	UMQNQYUOUMUWRJ-UHFFFAOYSA-N	443.525	2.464	10	1	IECF	
O=S(=O)(c1ccc(O)c(O)c1)N(C1CCCCC1)S(=O)(=O)c1ccc(O)c(O)c1	45371125	GINZDZUXJCCWBN-UHFFFAOYSA-N	443.499	2.221	10	1	IECF	
CN(C)CCCNC(=O)c1cc2/c(=C\c3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C	5597210	LHQVYNQYDBPJRM-UHFFFAOYSA-O	430.576	2.212	10	1	IECF	
CNC(=O)c1cccc2c(NCCCCNc3nc(N)nc(N)n3)c3ccccc3nc12	211254564	DNPNLKPIIYPGNE-UHFFFAOYSA-N	431.504	2.401	10	1	IECF	
CC(C)C[C@H](N)C(=O)NC(=Cc1ccc(O)c(O)c1)C(=O)NC=Cc1ccc(O)c(O)c1	2356609963	BPDOMGXKAJDROP-INIZCTEOSA-N	441.484	2.127	10	1	IECF	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(I)cnc3[nH]2)c1	586949654	XFNRSZIWXOVUQJ-UHFFFAOYSA-N	430.227	2.307	10	1	IECF	
Cc1ccc(S(=O)(=O)N2Cc3cc(N4CCOCC4)ccc3-n3nncc3C2)cc1	95569400	CMRAVPVQEPLVBE-UHFFFAOYSA-N	425.514	2.117	10	3	IECF	
COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cc(=O)n(C)cc2[S@](C)=O)nc1	1772634092	YQIQSDYCNDTPNS-ALJUEJSZSA-N	440.525	2.474	10	1	IECF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CNC4CC4)c(O)ccc3nc2-1	13649169	JHFYYUCYONDQQO-DEOSSOPVSA-N	433.464	2.037	10	1	IECF	
CN1C[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C12C(=O)c1ccccc1C2=O	1772573865	PBGBMTQYKHVXSN-JKSUJKDBSA-N	439.265	2.318	10	1	IECF	
Cc1cc(CO)c2c3c(oc2c1)C(=O)c1c(O[C@@H]2C[C@H](O)[C@H](O)[C@@H](C)O2)cccc1C3=O	2356850322	PPGWJDUVLZFSGX-PVYVRIBNSA-N	438.432	2.244	10	1	IECF	
Cc1cc(CO)c2c3c(oc2c1)C(=O)c1c(O[C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)cccc1C3=O	2356850324	PPGWJDUVLZFSGX-WRVCWONJSA-N	438.432	2.244	10	1	IECF	
COc1cc(C)cc2c1C(=O)[C@H]1O[C@]1(c1c(C)cc3c(c1OC)C(=O)[C@H]1O[C@H]1C3=O)C2=O	195212733	CMIBCIHGEZKFSR-XWVZOOPGSA-N	434.400	2.140	10	1	IECF	
O=C(O)CS(=O)(=O)c1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O	84668815	GRLCSTMBFKDJRU-UHFFFAOYSA-N	427.481	2.266	10	1	IECF	
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nccs3)CS[C@H]12	26579628	GNTXCESTCMXBSX-CZUORRHYSA-N	433.536	2.174	10	1	IECF	
COc1c(S(C)(=O)=O)c2c3c4c(cc[n+](C)c1-3)c1cc(O)ccc1n4[C@H](NC(C)=O)C2	238766301	SDPREVOLHOQYTE-KRWDZBQOSA-O	440.501	2.032	10	1	IECF	
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccncc1	95847386	UFZWUKYQTKBBIK-KHCICDEESA-N	440.588	2.429	10	1	IECF	
CN(C)CCCNc1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c12	5957727	SELDPLZGOLEBMS-UHFFFAOYSA-N	427.505	2.451	10	1	IECF	
CC1(C)C[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2c(O)cc(OCC(=O)O)cc2O1	962902084	VLRBMVRFITVBSN-OYHNWAKOSA-N	431.416	2.398	10	1	IECF	
Cc1c(C(=O)N2CCN(C)CC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1	64511763	PTGLKWZOIOHGES-UHFFFAOYSA-N	438.553	2.488	10	1	IECF	
CC(=O)O[C@H]([C@@H]1CC=CC(=O)O1)[C@@H]1C[C@@H]1C(=O)[C@@H](C)OC(=O)C=Cc1ccc(O)c(O)c1	2356374649	AYUDDNXPNFAQHF-BGJKJZLDSA-N	444.436	2.051	10	1	IECF	
C[C@]1(c2ccc(N3CCOCC3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O	1857600924	OIXUYSKUMCVDCQ-JOCHJYFZSA-N	429.423	2.451	10	1	IECF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCN1CCOCC1)c1c(F)cccn21	1857749926	KOXYBPLVGFMEGR-UHFFFAOYSA-N	437.427	2.128	10	1	IECF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccncc1	95856913	VHHIAINGBKGYCV-PNCHPQGNSA-N	426.561	2.500	10	1	IECF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(N)(=O)=O)(c2ccccc2O)N1	587840684	MJTGLMMYHAUPJP-DYZYQPBXSA-N	429.311	2.360	10	1	IECF	
CNCCOC(=O)/C=C1/CC[C@H]2[C@@H](C(=O)C(=O)[C@@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)[C@H]1C	238764958	ZZODRCCZLRFTIB-LIZGNARHSA-N	433.545	2.475	10	1	IECF	
O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1O)c1cc(O)c(O)c(O)c1	14642825	GNXIIYFUGQWDJG-DYESRHJHSA-N	442.376	2.177	10	1	IECF	biogenic
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1CC[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	238783959	GKHOGRMKNUUWFH-PWLFMPGLSA-N	442.420	2.214	10	1	IECF	
CCN1CCN(CCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC1	1772570309	BJFOTRXPNQLKHP-UHFFFAOYSA-N	438.480	2.058	10	1	IECF	
CCOC(=O)[P@@](=O)(OCC)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	27109675	UJPQXYKPTBTVPZ-YGGZHYIJSA-N	431.342	2.214	10	1	IECF	
COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@H](CO)O1	95902086	YXRWVZTUBKEEPU-ITNQAFBNSA-N	426.513	2.462	10	1	IECF	
COC(=O)Cn1ccc(-c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)cc1=O	209426251	CIOPGQQUXHEZAM-AEFFLSMTSA-N	436.468	2.373	10	1	IECF	
CCOC(=O)[P@](=O)(OCC)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	27109677	UJPQXYKPTBTVPZ-UBPKJOEZSA-N	431.342	2.214	10	1	IECF