smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(OC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	15196060	MEJPFLKDAHVOFR-XBECEVOESA-N	408.447	1.167	30	1	HDEF	endogenous,in-man
Cc1c(C(=O)N2CCC(c3nc(C#N)co3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857618329	MHDYAPNKMGPFNA-UHFFFAOYSA-N	418.417	1.396	30	1	HDEF	
COC(=O)[C@]12O[C@@H]1[C@H]1C[C@@H]3[C@]4(C)C[C@@H](c5ccoc5)O[C@@]45C[C@@H](OC5=O)[C@]32C(=O)O1	2356565638	FZLCCQVZOOLAJI-DWTZOOCSSA-N	416.382	1.058	30	1	HDEF	
CC(=O)O[C@@H]1[C@@H]2C(=CO[C@@H]3C=C(C)C(=O)O3)C(=O)O[C@@H]2[C@@]23O[C@]12CCCC3(C)C	2356744795	JMOKGABSEPTJPV-JBIWCCBWSA-N	404.415	1.921	30	1	HDEF	
COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=S)n(C)n2)[C@@H]1O	27207975	RNYFMSBHLLLYJX-MSOLQXFVSA-N	402.476	1.959	30	1	HDEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95797714	LLBKVUVZWMEGRS-HWBMXIPRSA-N	415.493	1.583	30	1	HDEF	
CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cnccn4)C[C@@H]23)cc1	95866739	FVXAHLQUXZBXGS-QNWVGRARSA-N	418.497	1.686	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@H]12)O3	2356557482	QDFVQESOQXYKTD-RDMGKRHOSA-N	410.463	1.247	30	1	HDEF	
CC(=O)Nc1cc(NC2=CC(=O)C(Oc3ccc(CO)cc3N)=CC2=O)ccc1O	2356789595	DMGROVQSDUWHGV-UHFFFAOYSA-N	409.398	1.836	30	1	HDEF	
Cc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)N[C@@H](C=O)Cc2ccccc2)cc1	169337278	ROTHGUTUJGBIDO-XLIONFOSSA-N	418.540	1.985	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O)C[C@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	1857742360	UELPQYXGRIZTHA-GJSGCUENSA-N	420.458	1.764	30	1	HDEF	
C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC=O)[C@H](O)[C@H]12	2356511940	QXSSFCXRWDJYLY-MJOUOQJJSA-N	416.470	1.917	30	1	HDEF	
CCC[C@H](C)C=CC(=O)[C@](C)(O)CC[C@H](O)[C@](C)(O)[C@H](O)C[C@H](O)[C@@](C)(O)CC	2356516284	ROJKRLZBQTVDQH-UQMUQKMUSA-N	418.571	1.464	30	1	HDEF	
C=CCNC(=S)N/N=C1\C(=O)N(CN2CCCCC2)c2ccc([N+](=O)[O-])cc21	28651539	WPWISEVJWQGKGF-SILNSSARSA-N	402.480	1.739	30	1	HDEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	95871330	PWFRVJBLYHDWHP-OTNCWRBYSA-N	415.493	1.583	30	1	HDEF	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	255251346	ODJLBQGVINUMMR-PJPXKQQPSA-N	404.503	1.898	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356603691	LSZDMOGZSUTSKJ-FUMNGEBKSA-N	420.458	1.525	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@@]2(O)C[C@@H](OC(C)=O)[C@@]1(C)O2	2356781231	ATHCECYLBAJRAU-YLMHJTNXSA-N	406.431	1.721	30	1	HDEF	
COc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1[C@@H]1OC(=O)NC1=O	27879672	PSBZJVWLYOWBRI-AWEZNQCLSA-N	411.436	1.528	30	1	HDEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C	95711746	YILDFJGHILQKJK-ABSDTBQOSA-N	415.534	1.520	30	1	HDEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)C	95712420	CDFLZEIXHHMZCJ-FIKGOQFSSA-N	408.502	1.658	30	1	HDEF	
CCOC(=O)C(=O)CC(=O)/C=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12	101704815	HFTKFFJJUXQWOD-BQYQJAHWSA-N	412.442	1.605	30	1	HDEF	
COC[C@H](COc1nc(Oc2ccc3c(c2)COB3O)c(Cl)cc1C#N)OC	169938777	WLRPIEXEHDHNIW-CQSZACIVSA-N	404.615	1.657	30	1	HDEF	
CC(=O)O[C@H]1C[C@@H](C)[C@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@H]2CC[C@@H](O)[C@@]31CO1	195355443	XUTVYBGHJNBZLU-DOOJONBCSA-N	420.458	1.744	30	1	HDEF	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@@]34C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	299813234	ODJLBQGVINUMMR-ZNIRKDAOSA-N	404.503	1.898	30	1	HDEF	
CC=C(C(=O)OC)[C@@H]1C[C@H]2OC(=O)[C@@]1(C=O)[C@@]13CCN(C)[C@@]21N(C)c1ccccc13	2356481372	NSPNSWRQPIWQBJ-CSGCFWLZSA-N	410.470	1.656	30	1	HDEF	
COC(=O)[C@]1(O)C=CC[C@H](C)OC(=O)c2c(O)cc(OC)cc2[C@@H]2O[C@H]2C[C@H]1O	2356506372	KFYHMUXHQAGCDJ-MZUOQNPGSA-N	408.403	1.001	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)C(C)=CCO)[C@H]12	2356736633	CGIBKCUDPWLIEI-WTGUMLROSA-N	420.458	1.525	30	1	HDEF	
C[C@@]1(C2OCCO2)Oc2ccc(N)cc2[C@H](/N=C(\NC#N)NCc2ccccc2)[C@@H]1O	95607474	FGKNKLATIGRUGD-CNNODRBYSA-N	423.473	1.411	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	95898552	HLSMAPUQSFTYPM-WQCNXYOZSA-N	415.490	1.822	30	1	HDEF	
C#CCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)C(C)(C)CC	96174885	DQNZOJTZKXAMFF-KRWDZBQOSA-N	406.504	1.752	30	1	HDEF	
C=C[C@@H](C=Cc1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356609207	RNEMOJUBTJOCED-QTISJNLKSA-N	414.454	1.554	30	1	HDEF	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=S)N1CCN(c2ccccc2)CC1	96908825	MCHQELAXBHFXCO-UHFFFAOYSA-N	410.459	1.948	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)[C@@H](C)CC)[C@H]12	2356448579	HXRGCHCPNUEBPG-ADWICVQSSA-N	422.474	1.890	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@@H]1[C@H](OC(C)=O)[C@@H]3O[C@@]3(C)[C@@]21O	2356449669	UKUKZUAKMMJYFZ-WEKJHOEFSA-N	418.442	1.372	30	1	HDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O	2356475345	YMPWPCCKHJEKMC-PXQJOHHUSA-N	410.463	1.680	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]23O[C@@H]2C[C@H](OC(C)=O)[C@@H](C)[C@@]13C	2356539651	VKQWUKUZWDUHDH-LKFGNTNUSA-N	406.431	1.555	30	1	HDEF	
C=CC(C)(C)[C@]1(C[C@@H]2NC(=O)C(=Cc3c[nH]cn3)NC2=O)C(=O)N(O)c2ccccc21	2356823096	GIYROBMIPLLHQE-AOMKIAJQSA-N	421.457	1.641	30	1	HDEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)C(C)(C)C)S(=O)(=O)[C@@H]12	27324516	CQZFUUBXQYEBJR-CQDKDKBSSA-N	401.481	1.403	30	1	HDEF	
N#Cc1ccc(-n2cnn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1	72175718	KGJIQVYKFJRTTH-HXUWFJFHSA-N	423.383	1.363	30	1	HDEF	
C[C@](CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1F)(C(=O)NO)S(C)(=O)=O	169708191	GWZXGIHZCDKXKZ-FQEVSTJZSA-N	423.462	1.909	30	1	HDEF	
CC(=O)O[C@@H]1O[C@H](c2ccoc2)C[C@@]12[C@H]1CCC[C@]3(CO3)[C@@]13CO[C@@](O)([C@@H]2C)[C@@H]3O	238770790	JBBMKWDJUCWSCF-ZNUSLLLHSA-N	420.458	1.902	30	1	HDEF	
C=C[C@]1(C)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961782810	KRYOPUYOAHFPLH-AWRGLXIESA-N	421.497	1.779	30	1	HDEF	
Cc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cc2)cc1	1772628682	NVCMLTPKKPDZGO-QGZVFWFLSA-N	419.503	1.594	30	1	HDEF	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	169294261	URGUBECARCAPRI-YONNKMRPSA-N	417.458	1.513	30	3	HDEF	
CC(=O)OCC[C@@H](C=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O	5437920	YTGNIIJMSNZCOG-VIFPVBQESA-N	400.339	1.520	30	1	HDEF	biogenic
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	95797296	DXYARNFQKKINBF-MQSCRBSSSA-N	408.498	1.372	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12	238756988	YBUYFISGJBZVBT-SRYHGOQXSA-N	418.442	1.613	30	1	HDEF	
CCOc1ccc(C[C@H]2C[C@@H]2C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1	1772651381	HDBVIGOTKGSSOC-STQMWFEESA-N	411.462	1.969	30	1	HDEF	
COc1cc2c(cc1OC)S(=O)(=O)O[C@@H](C(=O)N[C@H](C=O)Cc1ccccc1)C2	13864460	LQRZTYSMBCPWTG-MAUKXSAKSA-N	419.455	1.260	30	1	HDEF	
O=C1NC(=O)/C(=C/c2ccc(S(=O)(=O)N/N=C/c3ccc(Cl)cc3)cc2)N1	31871287	BYTNCHBYAHBYQA-SUQUQSPJSA-N	404.835	1.833	30	1	HDEF	
CC(C)[C@H](CC(=O)NCCn1ccc2ccccc21)C(=O)N[C@H](C=O)CC(=O)O	58592875	NOEOIMZSOIFNRS-IRXDYDNUSA-N	401.463	1.578	30	1	HDEF	
CC(C)C[C@H](NC(=O)OCCc1ccccc1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O	95598127	YPLAIXQUFBUWEU-QYZOEREBSA-N	417.506	1.580	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	169290843	ZFUOPNBNUOUKMM-QOGSVTEMSA-N	420.458	1.524	30	1	HDEF	
COC1=C(OC)C(=O)[C@@]2(C)[C@H](C1)C[C@H]1OC(=O)C[C@@]3(O)C(C)=C(OC)C(=O)[C@H]2[C@@]13C	653805864	UVFMFSYYMCHCQS-NFXZNSEVSA-N	420.458	1.662	30	1	HDEF	
C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cncc(N)c3)cc21	1857745189	WDLZRMDUPKYHGU-GOSISDBHSA-N	417.421	1.720	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C=CC)[C@@H]12	2356688898	QBZQJQKLBDBBAO-OJSSEUPDSA-N	406.431	1.420	30	1	HDEF	
C[C@@H]1c2[nH]c(=O)c(C[S@](C)=O)nc2C2=C(CCC2=O)[C@@]12C(=O)N(C)c1ccccc12	14587066	CHBPKOUSULUSHV-UVUKTURTSA-N	423.494	1.796	30	1	HDEF	biogenic
CN1CCN(CC#CCOc2ccc(S(=O)(=O)N3CC[C@@H](S)C3)cc2)CC1	28820445	KIAJGNVJPITLFF-GOSISDBHSA-N	409.577	1.009	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@@H]12	101702542	UZTYOOVAPGOQDZ-WZAOQCKTSA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	299844382	YZCAXCLLBWHFLS-ICUYUKSASA-N	422.474	1.603	30	1	HDEF	
CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2nc(C#N)c(C#N)nc2[nH]1	586965304	MZXPCZSIBZENMX-UHFFFAOYSA-N	405.451	1.553	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]([C@@H](OC(C)=O)[C@H]12)[C@]1(CC[C@H]3OC(=O)[C@]2(C)O[C@@H]2C)CO1	2356377527	CMZLEIIWKXKLMG-CNJCLMSSSA-N	420.458	1.694	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H](O)C(=C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356521905	QIRCZVRQPIFQDK-VPYUWIHPSA-N	420.458	1.762	30	1	HDEF	
CC(=O)O[C@@H]1[C@H](Oc2ccc(CC#N)cc2)O[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	14502923	CRZLVGUYFBECND-NWWCEUSISA-N	405.403	1.671	30	1	HDEF	endogenous,in-man
C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(I)cc2)s[nH]c1=O	34802628	ULUPRYPWLPNUPU-ZETCQYMHSA-N	418.260	1.871	30	1	HDEF	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	299813232	ODJLBQGVINUMMR-ADPKWXQWSA-N	404.503	1.898	30	1	HDEF	
CCO[C@@H]1C[C@@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)[C@@H]3O[C@]3(CO)[C@H]2[C@@H](OCC)O1	2356697950	YHNVNIVDFFAESM-OBFSYJISSA-N	424.446	1.448	30	1	HDEF	
COc1cc(C)c(C(=O)O[C@@]2(C)C(=O)C3=C(C=C(C=CCO)OC3)C[C@@H]2O)c(O)c1	2356720155	RXZVFRWOOCCTMJ-PGRDOPGGSA-N	416.426	1.718	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(=O)C(C)=CC)[C@H](OC(C)=O)[C@H]12	2356721074	SQSXFUQNHWCTLO-RVPNRMHJSA-N	420.458	1.810	30	1	HDEF	
CCC/N=C1\N(C)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12	61942229	ZUUJUCYPNKTOTL-JDMGHPFVSA-N	412.490	1.115	30	3	HDEF	
COc1ccc(S(=O)(=O)N2CN(C3CCCCC3)C(=O)C[C@H]2C(=O)NO)cc1	28974453	RCXJWFMVFQBLSC-INIZCTEOSA-N	411.480	1.082	30	1	HDEF	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@H]23)cc1	95795870	KCDGTZPYCFMYSV-MQSCRBSSSA-N	403.482	1.900	30	1	HDEF	
COc1cccc2c1C(=O)C(NCCOC(=O)[C@@H](NC(C)=O)C(C)C)=C(C)C2=O	103174896	WVAXLVTVEQHDLK-KRWDZBQOSA-N	402.447	1.642	30	1	HDEF	
C[C@](CCc1ccc(-c2ccc3c(c2)CNC3=O)cc1)(C(=O)NO)S(C)(=O)=O	473214359	CEBDLUFYXBOUSF-FQEVSTJZSA-N	402.472	1.838	30	1	HDEF	
Cc1cc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)n(C)n1	1772638444	OWCMGGAIZOANBS-QGZVFWFLSA-N	419.489	1.928	30	1	HDEF	
CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1CN	27109377	MUDXGFVYJYJGIF-AQCJDVJISA-N	421.404	1.292	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@@]3(OCC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356549648	CQMHDUOGTKOQML-RMHZEWJZSA-N	424.490	1.637	30	1	HDEF	
C=C(C)[C@@H]1C[C@H]2O[C@@](O)(C1)C[C@@H](OC(C)=O)C(=O)C=C(C)C[C@H]1OC(=O)[C@@]23O[C@H]13	2356799465	UMEXAYAFSYGRFO-PIIGJFPDSA-N	406.431	1.350	30	1	HDEF	
C[C@]12CC[C@@H]3[C@@]4(C)CC[C@H](O)C[C@]4(O)C[C@H]4O[C@@]43[C@]1(O)CC[C@H]2C1=CC(=O)OC1	2356413592	GATDLDUHCGAIMC-MSCZIVIYSA-N	404.503	1.851	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C=CC)[C@H]12	2356688899	QBZQJQKLBDBBAO-XJRXDEDDSA-N	406.431	1.420	30	1	HDEF	
CCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	12405456	GZFLOSJRKROOQT-WVSUBDOOSA-N	407.515	1.990	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@@H](O)[C@@]2(C)O1	27554072	CLOQVZCSBYBUPB-HKXKVGDXSA-N	410.507	1.520	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	33913394	YZCAXCLLBWHFLS-BWTWDXRZSA-N	422.474	1.603	30	1	HDEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	82235201	GAYZNARCACGFFH-LPHOPBHVSA-N	414.506	1.253	30	1	HDEF	
CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)C=CC=C[C@H](O)[C@H](C)O)[C@@](C)([C@]2(CO)CC1)[C@]31CO1	2356508066	QFKRKMXPKBHGGO-XDWHFOBTSA-N	420.502	1.418	30	1	HDEF	
CC(=C/[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C)/C=C/C(O)=C1\C(=O)CNC1=O	254134953	URGUBECARCAPRI-BHHCAUOGSA-N	417.458	1.513	30	3	HDEF	
CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1	28355300	LKXBYRYJOKCGTP-GOSISDBHSA-N	422.514	1.939	30	1	HDEF	
C/C(=N\NC(=N)N)c1ccc(NC(=O)Oc2ccc(/C(C)=N/NC(=N)N)cc2)cc1	169316593	SDVOBXXVYAZYTP-KOZSXFMUSA-N	409.454	1.712	30	1	HDEF	
O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C1=Nc1ccc(C(=O)O)cc1	1857773283	GBNKPKTWXUJTFL-UHFFFAOYSA-N	415.427	1.479	30	1	HDEF	
CC=C(C)C(=O)O[C@H]1[C@@]23O[C@H]2C[C@@H](OC(C)=O)[C@@H](C)[C@@]3(C)CC2=C(C)[C@@H](O)O[C@]21O	2356420097	OFOIXWJEIIJXIB-BRHXQMRJSA-N	422.474	1.737	30	1	HDEF	
COCCNCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)NC(C)C)O2)nn1	40919133	YMYQFWUIMBZOLF-IZBJGVDFSA-N	405.543	1.525	30	1	HDEF	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS	49017803	QMLNJLBPABZPLC-OALUTQOASA-N	424.526	1.338	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H](O)[C@@H]12	195412311	UZTYOOVAPGOQDZ-MNTOAIFBSA-N	420.458	1.762	30	1	HDEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	587763029	WUIIIUXQDORDPS-OVSFNBESSA-N	412.259	1.128	30	1	HDEF	
COC(=O)[C@]12O[C@@H]1[C@H]1C[C@@H]3[C@]4(C)C[C@H](c5ccoc5)O[C@@]45C[C@@H](OC5=O)[C@]32C(=O)O1	2356565636	FZLCCQVZOOLAJI-BIOWPSHRSA-N	416.382	1.058	30	1	HDEF	
C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc2ccccc2c1C(N)=O	29213837	GHBPNPYZSAVPFL-AWEZNQCLSA-N	400.387	1.642	30	1	HDEF	
O=C(Cc1ccccc1)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40568553	ZUJCPVLKDVDZFP-QZTJIDSGSA-N	400.500	1.846	30	1	HDEF	
CCCCCCCCCC(=O)O[C@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1O	169716925	RODPFHDKOVCRPV-MYZZLAAOSA-N	412.483	1.148	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@H]2CC[C@@H](O)[C@@]31CO1	195355436	XUTVYBGHJNBZLU-PTFSLAINSA-N	420.458	1.744	30	1	HDEF	
CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@H]1CN	217110253	BAAWPQURTJMLPF-FQXYYNRESA-N	421.404	1.304	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@]4(CC[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@]3(C)C[C@H](O)[C@@H]12)CO4	238738103	XEBIHJVLTHUZQM-WPBXFPCJSA-N	420.458	1.455	30	1	HDEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	587763031	WUIIIUXQDORDPS-ZPQPFTAQSA-N	412.259	1.128	30	1	HDEF	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(C)c(O)c(/C=N/NC(=S)NC)c1	1857762177	AKDGNRTVQDKGKP-AVVUEXNVSA-N	405.480	1.319	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(=CC)CO)[C@@H]12	2356477305	RDZDKJXIRQNZFT-MRBCGUHKSA-N	420.458	1.764	30	1	HDEF	
C=C1[C@@H]2[C@H](O)[C@@H](OC=O)C3=C(C(=O)[C@@H](OC(C)=O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	2356511936	QXSSFCXRWDJYLY-CFPCWTQXSA-N	416.470	1.917	30	1	HDEF	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	100303082	URGUBECARCAPRI-UYXUTHQNSA-N	417.458	1.513	30	1	HDEF	in-vitro
C=CC[C@@H]1C=C[C@@H](O/N=C\C[C@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	195420615	DFAJNIRHBRNCAO-XAYAZZKHSA-N	423.462	1.458	30	1	HDEF	
C=C1C(=O)O[C@H]2C[C@H](C)/C=C\C=C(\COC(C)=O)C[C@@H](OC(=O)[C@@](C)(O)CO)[C@H]12	238766810	BMBQOZRXHDZFFO-JVEYFNIFSA-N	408.447	1.215	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(CO)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C=C(/C)COC(C)=O)[C@@H]12	238779441	KNPLDBVAZDMGMU-OCJQLRRQSA-N	418.442	1.542	30	1	HDEF	
CC[C@@H]1[C@@H]2[C@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@]23O)O[C@@]12C=C(C)C(=O)O2	2356683960	IBSIXTBWRINYOT-AGWLPZJASA-N	417.458	1.430	30	1	HDEF	
Cn1cncc1C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1	95557397	UEDSNYYBBFEFCG-UHFFFAOYSA-N	422.411	1.872	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(F)cnc(Cl)c3[nH]2)cc1	586940521	VVXQNIVDKJYNOE-UHFFFAOYSA-N	422.829	1.217	30	1	HDEF	
CCC[C@@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C([C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)=CC3=O	2356341184	IDTDMPAJKPYISC-CACNVAKVSA-N	416.426	1.411	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]([C@H](OC(C)=O)[C@H]12)[C@]1(CC[C@H]3OC(=O)[C@]2(C)O[C@@H]2C)CO1	2356377530	CMZLEIIWKXKLMG-ZKSIKWKNSA-N	420.458	1.694	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)[C@H](C)CC)[C@H]12	2356438700	PFXSSGQUYSAATP-LMBPWSEJSA-N	422.474	1.844	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@]1(C)C(=O)C2=C(C=C(C=CCO)OC2)C[C@@H]1O	2356690506	ZRJGOGLZGFEQJT-LAUBAEHRSA-N	402.399	1.415	30	1	HDEF	
N#Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCSC3)CC2)c1	103225054	MJHMLQMSLLYYIV-UXLLHSPISA-N	408.549	1.256	30	1	HDEF	
Cc1cc2c(cc1C)-n1nnnc1[C@H](N1CCN(c3ncccc3C#N)CC1)C(=O)N2	95604841	VTFWTCVNRFJHLQ-SFHVURJKSA-N	415.461	1.361	30	3	HDEF	
C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)cn1	113660080	ANBUSERKTHLJHR-IBGZPJMESA-N	419.363	1.728	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238738162	DXPFQBFCOCKNEU-MBWLHKRJSA-N	420.458	1.810	30	1	HDEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H](O)[C@@H]12	238757501	UZTYOOVAPGOQDZ-YJUNSBLKSA-N	420.458	1.762	30	1	HDEF	
CC(=O)c1cn([C@H](N=C(C(=O)O)[C@@H](O)Cc2ccccc2)C(C)C)c(CO)cc1=O	2356721741	NLTBWOYMJODYQC-FPOVZHCZSA-N	414.458	1.827	30	1	HDEF	
Cn1cc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3n2)cn1	149926473	FUZUIGGFPOWEBL-UHFFFAOYSA-N	420.458	1.780	30	1	HDEF	
C/C(=N\n1cc(O)[nH]c1=O)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1	169694209	MLRGGSSDNYDYCM-BRJLIKDPSA-N	400.402	1.731	30	1	HDEF	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	198794618	URGUBECARCAPRI-YKFXYLLPSA-N	417.458	1.513	30	1	HDEF	
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	254013057	OSKSRZJTOIVWJT-XVBAFREPSA-N	416.518	1.858	30	1	HDEF	
COc1ccccc1[C@@H](C)n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1	1857751505	XYTMRDRBLGUEDP-CJNGLKHVSA-N	404.471	1.615	30	1	HDEF	
O=C(O)c1ccc(Cn2cnc3ccc(C#CCN4CCOCC4)cc3c2=O)cc1	29132926	FPXQZXTYXVGUID-UHFFFAOYSA-N	403.438	1.827	30	1	HDEF	
COC(=O)CN/C=C1\C(=O)CC[C@@]2(C)c3cc4c(cc3C(=O)C(=O)[C@H]12)C(=O)C=CC4=O	169724444	YSVLLECAPBLCBU-NYBQNWPCSA-N	421.405	1.271	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@]2(C)[C@H]3[C@H](OC(C)=O)C[C@@](C)(O)[C@@H]2[C@]32OC(=O)C(COC)=C12	238749508	FSSSQHDJVJJCMQ-GQBWMKKISA-N	420.458	1.455	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@@]2(O)[C@H](O)[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@]52[C@H]3CC[C@@H]14	2356418596	OWZOEAKQPTYTKK-CXFDFTJJSA-N	404.459	1.310	30	1	HDEF	
C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2O[C@@]2(COC(C)=O)CC[C@H]2[C@@H]([C@H]1O)C2(C)C	2356538576	JSIKPTZSUFAQIO-QYNSXYIHSA-N	410.463	1.534	30	1	HDEF	
CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)[C@]12O[C@@H]1[C@@](O)(CCO)NC2=O)C(=O)O	2356696397	XHUWOZSYNQDIPZ-HJNYFJLDSA-N	417.458	1.320	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1C2=COC(C=CCO)=CC2=CC(=O)[C@@]1(C)O	2356751546	QKNQKIUAUKALFY-PZJWPPBQSA-N	400.383	1.538	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	4098091	UZTYOOVAPGOQDZ-WHGSFOIOSA-N	420.458	1.762	30	1	HDEF	in-vitro
COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(C)cn2c1/C=N/N=C(N)N	28475958	QCPROEOOLAMPJX-KPSZGOFPSA-N	403.424	1.904	30	1	HDEF	
CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@H]23)cc1	95798118	ZJLYRRADZFUBIO-TZBSWOFLSA-N	417.509	1.973	30	1	HDEF	
CCC[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	142885978	VUIPUKDNNNJULW-RBUKOAKNSA-N	410.470	1.773	30	1	HDEF	
N#C[C@H](Cc1ccc(N2CC[C@H]3COC[C@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	261095929	FJQGLLQSIMRVNW-HZWJSBNPSA-N	412.509	1.990	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)CC=CCOC(C)=O)[C@H]12)O3	2356616864	IYDOUDKESZDAFQ-HDGQQAJQSA-N	418.442	1.889	30	1	HDEF	
CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@H](C)C[C@H]2OC(=O)[C@]2(C)CO2)OC1=O	2356621744	ORXXRLWNQGSINF-ZTPKEVDBSA-N	422.430	1.285	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356642246	AHYJGPRLHOAWQH-LSLNHORQSA-N	410.463	1.247	30	1	HDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC/C(=N\OC)[C@H](CN)C3)c(F)c21	71340410	LXHCMTGFJYXWJH-CZRIZNNFSA-N	408.405	1.785	30	1	HDEF	
C=C1[C@H](O)CC[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(C)=O)C[C@@H]12	238751830	VVVNXSUSPGKXID-QDVNZPGHSA-N	412.523	1.925	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	257397834	COBQTOZVOKAIHU-JIEABWMISA-N	418.442	1.231	30	1	HDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NCCO)nc1	587887467	OFQUQIWGBHFATI-UHFFFAOYSA-N	406.269	1.821	30	1	HDEF	
CNC(=O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CC1	1772582668	JYHFSAFJJGKWCN-MRXNPFEDSA-N	421.436	1.680	30	1	HDEF	
COCCOc1cc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)ncc1C#N	1772601692	RVTLBVODLXUYNU-UHFFFAOYSA-N	411.418	1.663	30	1	HDEF	
C=C[C@]1(COC(C)=O)C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)COC(C)=O	2356574857	QETMYTMLGOYCEH-WXRGLTTHSA-N	406.431	1.891	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(CO1)[C@@H]1[C@@H](OC(C)=O)C=C(C)[C@H]21	2356597815	VNLQAVAJZIGXMH-PVAHAGOESA-N	418.442	1.231	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@@H](C)[C@@]34CCC(C(=O)O)=C3C[C@H]2[C@]42CN1CC[C@H]2CNC	2356854198	RMQXGKVGZKXVLF-WPRWUNOXSA-N	410.562	1.944	30	1	HDEF	
CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	1545591	LFXDKGYPGBYESW-RBUKOAKNSA-N	404.488	1.047	30	1	HDEF	
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3cc(OC)ccc32)C1=O	13740618	BWILLIXIFFWVRL-YAECTWJJSA-N	422.393	1.114	30	1	HDEF	
CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C=O)CC(C)C)C(C)C	27624188	AINHJKSUELDCPL-AQNXPRMDSA-N	403.523	1.604	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)C[C@H](O)C(C)=C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356447286	ZFUOPNBNUOUKMM-OMQSBVIBSA-N	420.458	1.524	30	1	HDEF	
CNC(=N)N1CC[C@@H]2CC[C@@H]3[C@](O)(C=O)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@@]25C1	2356833211	IFHWDZSDZMPAEH-OTOOATROSA-N	401.507	1.620	30	1	HDEF	
CCCCO[C@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)CN(C)C(=O)c2ccccc2)C1	4547235	QICUBVUVGGSHBC-OALUTQOASA-N	414.506	1.575	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(/C)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H](O)[C@@H]12	16952428	UZTYOOVAPGOQDZ-YCYIPODRSA-N	420.458	1.762	30	1	HDEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95797715	LLBKVUVZWMEGRS-WRALFONMSA-N	415.493	1.583	30	1	HDEF	
CSC[C@@H]1N/C(=C2\CC=CC2=O)[C@@H]([C@@H](C)[C@H]2C(=O)N(C)c3ccccc32)NC1=O	100305093	UAPDNDKYPBHNQT-WKQTXYHHSA-N	411.527	1.985	30	1	HDEF	in-vitro
COc1ccc2cc([C@H](C)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCCS)ccc2c1	103284096	IJIYGFDQPZLRLV-IRWQIABSSA-N	402.516	1.960	30	1	HDEF	
COCCOc1cc2ncnc(/N=C3/CC(=O)C(N4C[C@H]4C)=CC3=O)c2cc1OC	169719132	CTZXABOEDHPWHE-YWZWQULMSA-N	410.430	1.866	30	1	HDEF	
C[C@H](O)[C@H](O)C=CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(CO)CC[C@]3(C)[C@@]1(C)[C@@]21CO1	2356378756	VOMLNLQETZSQIE-UIIRIIKUSA-N	420.502	1.418	30	1	HDEF	
COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C1	29038144	VDWUMLKWSKKGLE-IKGGRYGDSA-N	401.463	1.745	30	1	HDEF	
CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](O)[C@H]2[C@@H](C)C(=O)C=C[C@]12C	34650810	AFOJSGQJHJLSLV-FBEOBCOGSA-N	404.459	1.870	30	1	HDEF	
Cn1ccnc1C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1	95557291	ZXZKBUDCPJISJW-UHFFFAOYSA-N	422.411	1.872	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CCO)[C@H]12	2356464786	BYUKSWNOQHMDGX-XAUGGJLPSA-N	420.458	1.764	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H](O)C(CO)=C[C@H](OC(=O)C(C)=CC)[C@H]12	2356544670	YFZOFRUGGINRJU-MFKWGIFDSA-N	420.458	1.524	30	1	HDEF	
CCN(CC)CCOc1ccc(C=NNc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1	8616094	OQYWEYDUXUVDNG-UHFFFAOYSA-N	413.482	1.127	30	3	HDEF	
O=C(O)[C@H]1CN(CCO)CCN(CCON=C(c2ccccc2)c2ccccc2)C1	299857412	CUUQYNJOQUKLDZ-NRFANRHFSA-N	411.502	1.766	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COCC)=C31)O2	5641640	UBMOPFJLLXVNIM-XHCNCLHFSA-N	408.447	1.661	30	1	HDEF	
CC(C)[C@H](CC(=O)NCCc1cccc2ncccc12)C(=O)N[C@H](C=O)CC(=O)O	58591078	LOKHFJDMBXIUBG-WMZOPIPTSA-N	413.474	1.714	30	1	HDEF	
CC(C)=CCC/C(C)=C/CO/N=C1\[C@@H]2CCn3c(=O)n(C)c(=O)n3[C@H]2[C@H](O)[C@H]2O[C@H]12	102738394	DHPDCWVRLJYQOS-GMHBIGBESA-N	418.494	1.117	30	1	HDEF	
COc1ccc(Cl)cc1C#C/C=C\c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O	587899313	AVAUZJVCYNHAAW-HEAODLIZSA-N	418.833	1.317	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](OC(=O)C(=CC)COC(C)=O)CC[C@@]3(CO3)[C@@H]21	2356685849	ICJKWZPWHNFBRJ-JDNCCQRXSA-N	420.458	1.455	30	1	HDEF	
COCCCn1c(CN2C(=O)/C(=N/OCC(N)=O)c3ccccc32)nc2ccccc21	43023042	KNXMSZSFJFSEJJ-NJNXFGOHSA-N	421.457	1.826	30	1	HDEF	
COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CC1)C(C)(C)C	58537961	VSWNKIKSBPLAQK-QGZVFWFLSA-N	406.483	1.975	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(/C)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@@H]12	1772605750	UZTYOOVAPGOQDZ-VTDLGZDUSA-N	420.458	1.762	30	1	HDEF	
CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(C(=O)O)C[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C	1857752333	OSKKVLJBNHCNTC-IKRKAADYSA-N	404.459	1.622	30	1	HDEF	
CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]2(O)C[C@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@]14O[C@@]342	2356412326	NVEUGMGMNHXGNJ-MMAHIRSKSA-N	405.491	1.610	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C=C(COC(C)=O)[C@@H]21	2356482140	GTYQNTOYAREYPG-JJLSHILTSA-N	406.431	1.867	30	1	HDEF	
CC(C)CC(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356628127	HKSBPBVXBSYDAT-RWAHYREJSA-N	416.898	1.547	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(OC)C[C@@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	15196056	MEJPFLKDAHVOFR-JLUJISRYSA-N	408.447	1.167	30	1	HDEF	endogenous,in-man
COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(C)=O)C[C@H]34)cc2)c1	95795743	KNNTXALPNVXYMC-CQOQZXRMSA-N	404.466	1.612	30	1	HDEF	
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	254013045	OSKSRZJTOIVWJT-BZUVJJDJSA-N	416.518	1.858	30	1	HDEF	
CCCCCC[C@@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@@]13O[C@@H]1[C@H](O)[C@@]1(CO1)[C@@]23C	38839292	TUOPMMVYGZYWAF-BRIAEBJISA-N	424.534	1.554	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	95898577	OISGRMDYSXSLAB-QTLCSOKXSA-N	415.490	1.822	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@@](C)(O)/C=C2\OC(=O)C(COC(C)=O)=C21	238732624	NNKKUIWISOTKMG-VWYQREOZSA-N	406.431	1.915	30	1	HDEF	
CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@@H]1CN	299823254	DOYXFBAYCBKTSP-ZFYPCNRMSA-N	407.377	1.057	30	1	HDEF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)O[C@@]2(C)[C@@]2(C)O[C@@]12COC(=O)c1ccccc1	2356330493	KZNPJBMGWZIEBQ-CVVQJBQKSA-N	404.415	1.796	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(O)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356373244	VWPIHGHCEVEOCF-OHWWPSECSA-N	406.431	1.721	30	1	HDEF	
C=C1[C@H](O)[C@@H]2[C@H](CC[C@]3(COC(C)=O)O[C@@H]3[C@H](OC(C)=O)[C@@H]1OC(C)=O)C2(C)C	2356538577	JSIKPTZSUFAQIO-XESVMTGGSA-N	410.463	1.534	30	1	HDEF	
N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3cccnc3)C2=O)cc1	72172234	DPWMJCVPGBNAQU-HXUWFJFHSA-N	400.442	1.729	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(CO)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	238782913	FHAOJCKOQIDTRQ-HFIREBKUSA-N	418.442	1.542	30	1	HDEF	
COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1cnc(OC)nc1)C3=CC2=O	27733463	SAQFYMBVUZIHHH-SEYGGROISA-N	420.425	1.802	30	1	HDEF	
C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NCC(=O)O)cc1	40822963	GSZHEMYQSYGJCJ-UHFFFAOYSA-N	405.414	1.372	30	1	HDEF	
C[C@](O)(C#Cc1ccc(N2CCOCC2)c(N=c2cc[nH]c(=N)[nH]2)c1)c1nccs1	1911582756	VCUYMRXFDJRYRL-NRFANRHFSA-N	422.514	1.607	30	1	HDEF	
O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1	13441605	ACEUKQZDNBIUHG-MAUKXSAKSA-N	406.460	1.285	30	1	HDEF	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95709333	JWDORKHJPNTCEI-FCEWJHQRSA-N	410.536	1.015	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@H](OC(=O)CC)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	27553888	ZJDCOSLEXQHQRD-LSGZECLDSA-N	424.534	1.910	30	1	HDEF	
C[Si](C)(C)C#C[C@H](CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1	169976744	WADVRHVYJIONNN-OAHLLOKOSA-N	402.527	1.530	30	1	HDEF	
O=C(CN1C(=O)C2(OCCO2)c2cc(F)ccc21)Nc1ccc(C(=O)NO)cc1	223272445	RJCBWEDFRVKQCR-UHFFFAOYSA-N	401.350	1.130	30	1	HDEF	
C=C[C@@](C)(O)C[C@@H](C=C(C)CCC=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356389678	DBRKOXMXUVNKPH-YICFOJQDSA-N	400.512	1.191	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]3C(COC(C)=O)=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)CC[C@H]12	2356482141	GTYQNTOYAREYPG-NYQSJBLOSA-N	406.431	1.867	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1CC(=C)C(=O)CC[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356604672	CGRXLBAUHIVAEZ-OCQZMCQHSA-N	404.415	1.726	30	1	HDEF	
CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO	1772592856	WFBRQIKFBISKPV-MRXNPFEDSA-N	405.476	1.285	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12	2356648765	PGEROJAKJWOTSP-GYBJEEEESA-N	420.458	1.762	30	1	HDEF	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@H]1N(C=O)c1ccccc12	2356718845	IARYZEMKPILIFA-AAIMPIBUSA-N	417.469	1.934	30	1	HDEF	
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2C2CC2)C1=O	215762893	HASMGUPEHJBORK-QFIPXVFZSA-N	424.432	1.003	30	1	HDEF	
N#Cc1cnc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)cn1	1857540627	BINQQVXFXFQQOR-INIZCTEOSA-N	407.356	1.547	30	1	HDEF	
C=C1CC[C@H]([C@](C)(CC=CC(C)(C)O)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@H]1O	2356398097	VYUVVUVHIGXDTH-BXAQHTMKSA-N	400.512	1.024	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@@]2(O)[C@H](O)[C@H]2C(C)(C)CCC[C@]52[C@H]3[C@@](C)(OC(C)=O)C[C@@H]14	2356765743	MCKDXAKMMFXWJZ-JWACJJJLSA-N	418.486	1.701	30	1	HDEF	
CCCCCCC/C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCC(=O)O	42784642	AJGLMZDEUADWEO-UGISYANOSA-N	418.556	1.759	30	1	HDEF	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	95898551	HLSMAPUQSFTYPM-TWKWOARYSA-N	415.490	1.822	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C(=O)[C@@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(COC(C)=O)[C@]1(C)[C@@]21CO1	169366900	BSXMZJFQPNFQQS-ICMCHNMCSA-N	404.415	1.068	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1[C@]2(O)O[C@H](O)C(C)=C2C[C@]2(C)[C@H](C)[C@H](OC(C)=O)C[C@H]3O[C@@]132	2356420098	OFOIXWJEIIJXIB-KSOJGUQGSA-N	422.474	1.737	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@H]12)O3	2356642247	AHYJGPRLHOAWQH-RDMGKRHOSA-N	410.463	1.247	30	1	HDEF	
N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3N)C2)cc1	13863871	FVDAOYOQPWBPHV-SFHVURJKSA-N	401.474	1.785	30	1	HDEF	
CCCCC[C@@H](CC)[S@@+](C)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	28103333	VQEOYLKIRLOCCN-UQAPSFFDSA-N	410.564	1.635	30	1	HDEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@]1(C)CN	28259271	FBFAUZJZQKXEGH-WQZUMXOESA-N	403.414	1.356	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc(NCCO)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	169362800	QOOIBMDGLSHHAN-HGRVRLRASA-N	405.447	1.242	30	1	HDEF	
C#CCOc1ccc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)cc1	587563107	DHRRWBVLQNRIST-UHFFFAOYSA-N	404.470	1.992	30	1	HDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@H]1O	2356715895	VQYGTWLBWVLVST-SSFAQJFESA-N	410.463	1.680	30	1	HDEF	
COc1cc2c(c(OC)c1OC)[C@]13C=CO[C@@]1(OC)C(=O)C=C3[C@H](NC(C)=O)CC2	5160411	FFDCJEBRJMKLSJ-RTOPAQNCSA-N	415.442	1.797	30	1	HDEF	biogenic
CCOC(=O)Nc1cccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)c1	13797702	HPJZLIJTRCEDRH-QGZVFWFLSA-N	419.459	1.876	30	1	HDEF	
CCCCCCCCC/C=C\C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@H](OC)[C@@H]3O[C@@H]32)[C@H]1O	238733225	SGVOKQVCWJVGRH-OSTWFKGHSA-N	409.523	1.645	30	1	HDEF	
CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@H]4C(C#N)=NN[C@@H]4C=C3)CC1)C2	261089812	DHCQVZRRSYYWJJ-IAGOWNOFSA-N	419.489	1.075	30	1	HDEF	
CS(=O)(=O)c1cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc([N+](=O)[O-])c1Cl	586924604	CWOIKAFGGRCURE-UHFFFAOYSA-N	403.767	1.728	30	1	HDEF	
COCCNC(=O)c1cccc(NC(=O)CCc2nc3nc(C#N)c(C#N)nc3[nH]2)c1	587232058	SCDKQQRJCKDVIH-UHFFFAOYSA-N	418.417	1.044	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H]12	2356492019	UVRIFAYGSSDVER-UIUZIMFKSA-N	422.474	1.890	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)C[C@H](OC(=O)C(C)=CCO)[C@H]12	2356606200	HHADEQZTJCWSAJ-ZCNNSNEGSA-N	420.458	1.527	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](OC(C)=O)C(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356673650	SMJYDOJVRWBLPE-XSGPQKFSSA-N	406.431	1.374	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@@H](C)[C@@]34CCC(C(=O)O)=C3C[C@H]2[C@]42CN1CC[C@@H]2CNC	2356854197	RMQXGKVGZKXVLF-JYFPYUSWSA-N	410.562	1.944	30	1	HDEF	
N#CCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	4533694	TVTGEQPDGDNYOX-AZUAARDMSA-N	407.474	1.739	30	1	HDEF	
C=CCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1C(N)=O	84688268	CLEPZIGPMBLCOP-UHFFFAOYSA-N	423.506	1.226	30	1	HDEF	
C=C1[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(=O)/C(C)=C\C)C[C@]2(C)O[C@@H]2C[C@H]1OC(C)=O	238746657	QIRCZVRQPIFQDK-QPAHJTCMSA-N	420.458	1.762	30	1	HDEF	
CN=c1[nH]c(Nc2cnc(C#N)c(O[C@@H](C)CN(C)C)c2)ncc1-c1cnn(C)c1	1857616205	USTCXSWOJWMVSV-ZDUSSCGKSA-N	407.482	1.680	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)C2=CC(=O)[C@@](C)(O2)[C@@H]1OC(C)=O	2356732137	ZGWLGOOKDGKGSZ-KCDUSDJTSA-N	402.399	1.706	30	1	HDEF	
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCCC2)CC1	103242352	FYIFEQVVUPPNMT-KZNAEPCWSA-N	415.515	1.650	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc(NCCO)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	169362801	QOOIBMDGLSHHAN-XXQWTOKYSA-N	405.447	1.242	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@]2(O1)[C@](C)(O)[C@H](O)[C@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	2356608140	GIILMYMPOMMNMF-ICEJQQBGSA-N	410.507	1.520	30	1	HDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CN	49650051	ZJPJMGPXJABGLU-FRCKFQSDSA-N	407.507	1.472	30	1	HDEF	
CO/N=C1\C[C@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1	66103047	PVBRMWPPODGZQF-KILFYSHISA-N	418.425	1.722	30	1	HDEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ncc(C#Cc3cccnc3)cc2C1=O	95712427	CDFLZEIXHHMZCJ-LLGFUMIMSA-N	408.502	1.658	30	1	HDEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C	95715213	ZWVQEPOLYSDTGJ-FRQCXROJSA-N	424.563	1.139	30	1	HDEF	
Cc1nc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)no1	219536516	LCEQIPYWTCJCFT-IBGZPJMESA-N	414.418	1.934	30	1	HDEF	
Cc1c(NN=C2CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C	253637130	ZHUCBYHEKJCVPB-GFCCVEGCSA-N	422.445	1.910	30	1	HDEF	
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@H]3OC(=O)[C@@]1(C)[C@H]23	299807560	UNFGCPCUYMXWDG-ICZFOPFLSA-N	420.458	1.803	30	1	HDEF	
CCC[C@@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C([C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)=CC3=O	2356341183	IDTDMPAJKPYISC-AWOXRDOOSA-N	416.426	1.411	30	1	HDEF	
C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC=C2C1=CC(=O)OC1	2356651912	HWGUYGUHKLZAGR-YERCGUFTSA-N	402.487	1.818	30	1	HDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@H]1CO	95897575	JGASAQCRFHELFK-MQSCRBSSSA-N	420.513	1.796	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc(C(O)(F)F)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	169336072	LEQFSJPJJXGYKZ-DKNUNRHKSA-N	412.385	1.879	30	1	HDEF	
COCCOc1cc2ncnc(/N=C3/CC(=O)C(N4C[C@@H]4C)=CC3=O)c2cc1OC	169719131	CTZXABOEDHPWHE-KZJVDGHDSA-N	410.430	1.866	30	1	HDEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)OC2CCOCC2)C1	222075887	QRFJSBRFVBSSQG-UHFFFAOYSA-N	424.461	1.966	30	1	HDEF	
CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C(=O)[C@@H]2O	238759923	LIBVFFSKNVMDTN-YLEXFDPASA-N	418.442	1.952	30	1	HDEF	
CN1CCN(CCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1	40937756	ACWJDWBHADJNTQ-OQKWZONESA-N	419.913	1.728	30	1	HDEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C	95702510	YSSZQGHVSYAIPH-TWOQFEAHSA-N	406.548	1.778	30	1	HDEF	
C=CCn1c(=Cc2ccccc2)c(O)nc(=Cc2cc(OC)c(OC)c(OC)c2)c1=O	299855134	DJMVEGOZHCDYON-UHFFFAOYSA-N	420.465	1.818	30	1	HDEF	
C=C[C@H](C=Cc1ccc(O)cc1)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356609208	RNEMOJUBTJOCED-WIYYMVNJSA-N	414.454	1.554	30	1	HDEF	
CC=CC1=C(OC)C(=O)[C@@]2(C(=O)c3c(OC)cc(OC)cc3C(=O)OC)O[C@@H]2O1	2356750810	GBCJTWIBFDWTAP-VQTJNVASSA-N	404.371	1.802	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(=O)CC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	27438883	FOHALDKUFXQGDM-AVJYFTOCSA-N	410.507	1.520	30	1	HDEF	
O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)COc2ccccc21	29484329	CDDHYPGPHOOMFW-YJBOKZPZSA-N	414.483	1.913	30	1	HDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)CO[C@H]1S(=O)(=O)O	95099188	DNJFCJNUKHDRQQ-AEQCCZCLSA-N	414.520	1.858	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@H]12	2356492015	UVRIFAYGSSDVER-CUUKZPTLSA-N	422.474	1.890	30	1	HDEF	
CO/N=C1\C[C@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1	66075514	PEXZAAUSLNFUGA-RAHINANZSA-N	404.398	1.332	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCN)C(=O)[C@@]12C	102228431	KUNWQHFEQSGXHC-QMUTUGEISA-N	414.458	1.897	30	1	HDEF	
N#CCNC(=O)CN1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587584431	XXIZEIOCABSTCT-IBGZPJMESA-N	407.426	1.828	30	1	HDEF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)O[C@]2(C)[C@@]2(C)O[C@@]12COC(=O)c1ccccc1	2356330497	KZNPJBMGWZIEBQ-XQVPTLPVSA-N	404.415	1.796	30	1	HDEF	
C=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@@H]3OC(=O)[C@@]1(C)[C@@H]32	2356441287	MWNQLKJLBDPAKN-ZNSIMAPNSA-N	404.415	1.333	30	1	HDEF	
C=C1C(=O)O[C@H]2C=C(COC(C)=O)CCC=C(C)C[C@@H](OC(=O)C(=C)[C@@H](O)CO)[C@H]12	2356444468	WRINAAVIHYRMOF-YRPNKDGESA-N	420.458	1.525	30	1	HDEF	
C#CCN1C(=O)CC[C@@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@@H]2N(C)c1ccccc13	36381560	OCAUTPGIMYHCES-AVRDEDQJSA-N	407.426	1.011	30	1	HDEF	
CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@]13O[C@@H]1[C@H](O)[C@]1(CO1)[C@@]23C	254201070	TUOPMMVYGZYWAF-VSFHXGFWSA-N	424.534	1.554	30	1	HDEF	
NC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O	1772657494	OZNZDDRIRCWDJE-KRWDZBQOSA-N	408.458	1.790	30	1	HDEF	
C#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)cc1	1857617204	WHTWICJCWCIKHM-WEFJBSGNSA-N	413.518	1.358	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/COC(=O)CC(C)C)C[C@H](OC(C)=O)/C=C(/CO)C(=O)C[C@@H]12	13585296	PKRVXIIZNSTWTA-NLZJBHOTSA-N	420.458	1.813	30	1	HDEF	
Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cn1	72127898	DASDTNQBONOUKS-DLBZAZTESA-N	409.446	1.428	30	1	HDEF	
COc1ccccc1C(=O)N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)NCC#N	82064647	KYSKLMRWXOYQKG-KRWDZBQOSA-N	415.471	1.048	30	1	HDEF	
O=C1c2c(O)c(Cl)cc3c2[C@@]2(Oc4ccc(O)c5c4[C@]3(O2)[C@@H]2O[C@@H]2C5=O)[C@@H]2O[C@H]12	135780538	BBJLBASQCADFCV-YRYYUTHUSA-N	412.737	1.498	30	1	HDEF	
N#CC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)CC1	169342462	ULAWPIQBIVFDNN-UHFFFAOYSA-N	424.486	1.812	30	1	HDEF	
C[C@](CCc1ccc(-c2ccc(OCCO)cc2)cc1)(C(=O)NO)S(C)(=O)=O	169708143	WKJPZZKLGZCWCF-FQEVSTJZSA-N	407.488	1.966	30	1	HDEF	
COCC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1	222086057	QJZZATMXSBBZQC-UHFFFAOYSA-N	415.429	1.137	30	1	HDEF	
CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@@H]4C(C#N)=NN[C@@H]4C=C3)CC1)C2	261089811	DHCQVZRRSYYWJJ-DLBZAZTESA-N	419.489	1.075	30	1	HDEF	
COc1cc(N2CCOc3ncnc(N)c3C2=O)ccc1C#CC(C)(C)CC(=O)O	1857752028	VLPALRSKVABSQF-UHFFFAOYSA-N	410.430	1.959	30	1	HDEF	
NC(N)=NC(=O)c1ccc(N2CC[C@H](NC(=O)c3ccc[nH]3)C2)c(C(F)(F)F)c1	95557364	TVJJGKPQMUFNJJ-NSHDSACASA-N	408.384	1.456	30	1	HDEF	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	95663976	SUPMNDPPMMPPBV-SGIRGMQISA-N	417.509	1.829	30	1	HDEF	
CCOCC[C@@]1(Oc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O	101035019	OFXJMYWLEABUGO-AVRDEDQJSA-N	423.425	1.448	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	169290788	RDZDKJXIRQNZFT-OZPPTFKVSA-N	420.458	1.764	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)C/C=C(\C)[C@@H](O)[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12	238773568	PZANPDUAIFOXLC-IXTHDVDBSA-N	420.458	1.524	30	1	HDEF	
CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O	584905564	WOKOUVAVTJVWHG-BZSNNMDCSA-N	403.479	1.190	30	1	HDEF	in-vitro
CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CC(=O)N(C)C(=N)N3)c2)cn1	1772576613	JLARKAUCJBQEDP-NRFANRHFSA-N	424.436	1.872	30	1	HDEF	
CC(=O)O[C@@H]1[C@@H]2C(=CO[C@@H]3C=C(C)C(=O)O3)C(=O)O[C@@H]2[C@]23O[C@]12CCCC3(C)C	2356744796	JMOKGABSEPTJPV-TXZVRKAHSA-N	404.415	1.921	30	1	HDEF	
Cc1nc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@H](O)CO3)no1	219476403	PVHXTQBIEWDJMW-CWTRNNRKSA-N	412.427	1.285	30	1	HDEF	
CC=CC=CC(O)=C1C(=O)C(C)=C(O)[C@]2(C)OC(=O)[C@@](C)(NC(=O)C=CC(=O)O)[C@H]12	2356603072	WVVJWXDENDJFEC-DZFGPLHGSA-N	417.414	1.793	30	1	HDEF	
C[C@@H](CC(=O)O)N1CC(=O)N(C)c2ccc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O	3812692	WUDMWSRCKXOKCG-AWEZNQCLSA-N	418.453	1.652	30	1	HDEF	
O=C1C2=C(C(=O)c3ccccc31)[C@]1(CS2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O	28636528	PHBSNMGRVZOHTB-NYHFZMIOSA-N	420.446	1.368	30	1	HDEF	
CCCS(=O)(=O)Nc1cc(C#Cc2c(C)ncnc2N2CCOCC2)cnc1C	143843263	WKPUWQRUIVFCID-UHFFFAOYSA-N	415.519	1.877	30	1	HDEF	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	169294563	XANIKYZLQSODCB-PXOAAQNESA-N	413.518	1.441	30	1	HDEF	
C=C(C)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	238752790	DKDNAXCFLHJSMY-XPCPDTLUSA-N	404.503	1.488	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1C[C@H]2O[C@@](C)(O1)[C@]1(C)O[C@H]1[C@H]2O	2356628937	LPAAPNGEFDCKHG-UTKUOYRRSA-N	405.447	1.058	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	5158270	BZQDHZDSIXPDSS-CYDVCVIESA-N	422.430	1.187	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](OC(=O)CC)[C@@H](O)[C@@]2(C)O1	27553882	ZJDCOSLEXQHQRD-NKJPLDODSA-N	424.534	1.910	30	1	HDEF	
CC=CC=CC(O)=C1C(=O)C(C)=C(O)[C@]2(C)OC(=O)[C@](C)(NC(=O)C=CC(=O)O)[C@@H]12	2356603071	WVVJWXDENDJFEC-DUXKGJEZSA-N	417.414	1.793	30	1	HDEF	
CON[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1	13803464	JBWUJRFOXXRXHG-SUMWQHHRSA-N	407.448	1.267	30	1	HDEF	
C=CCNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1	13884210	UGHSCGMNUUWHMO-GOSISDBHSA-N	400.475	1.776	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CO)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	103537288	LSZDMOGZSUTSKJ-NICZLPCSSA-N	420.458	1.525	30	1	HDEF	biogenic,in-vitro
N#CC(=O)NCCCOc1c(Br)cc([C@H](O)CN)cc1Br	49807781	BKBCHPBOYFBMRI-LLVKDONJSA-N	421.089	1.612	30	1	HDEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)CC(=C)[C@@H]1[C@H](OC(C)=O)[C@H]3O[C@@]3(C)[C@]21O	523041858	UKUKZUAKMMJYFZ-NVGRPZBPSA-N	418.442	1.372	30	1	HDEF	biogenic
CC[C@]12O[C@@]13CCCCN(C3=O)[C@H]([C@@H]1C[C@H](C)C(=O)O1)CC(=O)[C@@H]1[C@H](C)C(=O)O[C@@H]12	2356632762	RVGOCRLKCOGJNM-GRIIYHIASA-N	419.474	1.387	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)C2=CC(=O)[C@@](C)(O2)[C@@H]1OC(C)=O	2356732135	ZGWLGOOKDGKGSZ-GANPKANLSA-N	402.399	1.706	30	1	HDEF	
Cc1cc2c(cc1C)[n+]([O-])c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)c(C#N)[n+]2[O-]	3933042	CYZVABSONGPERE-UHFFFAOYSA-N	420.429	1.830	30	1	HDEF	
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	13840079	MXKRWMBZSAHKRV-NSHDSACASA-N	424.391	1.588	30	1	HDEF	
COc1ccc(S(=O)(=O)N2CN(C3CCCCC3)C(=O)C[C@@H]2C(=O)NO)cc1	25968171	RCXJWFMVFQBLSC-MRXNPFEDSA-N	411.480	1.082	30	1	HDEF	
COC1=C/C(=C\NNC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)C(=O)C=C1	13123380	AGZLZLPFWVUVEB-VAWYXSNFSA-N	408.505	1.281	30	3	HDEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN(C)C	27107192	MCCFUDAOIAHKKV-FGWRTNKGSA-N	417.441	1.569	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(COC(C)=O)[C@H](CCC(C)(C)[C@H]1C=O)OC3=O	38797446	QKDLQFSLLCQTOH-TURJNOCPSA-N	404.459	1.609	30	1	HDEF	
COc1cc(C)c(C(=O)O[C@]2(C)C(=O)C3=C(C=C(/C=C/CO)OC3)C[C@@H]2O)c(O)c1	40379845	RXZVFRWOOCCTMJ-NQQCORKOSA-N	416.426	1.718	30	1	HDEF	
O=C(N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cccnc1S	40576132	RBNRJRHGQNYTCU-HUUCEWRRSA-N	419.528	1.601	30	1	HDEF	
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(F)ccn1	215749465	WMOYCVGPYSNHJW-OAQYLSRUSA-N	410.380	1.974	30	1	HDEF	
O=C1C=C(NCc2ccc(C(=O)O)cc2)C(=O)C=C1NCc1ccc(C(=O)O)cc1	299829482	LDBQOOAAUIMNKP-UHFFFAOYSA-N	406.394	1.882	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(Cl)ccnc3[nH]2)cc1	586940469	SUWUHSZLLWAIQR-UHFFFAOYSA-N	404.839	1.078	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]23O[C@@H]2C[C@H](OC(C)=O)[C@H](C)[C@]13C	2356539650	VKQWUKUZWDUHDH-GOWRXGRDSA-N	406.431	1.555	30	1	HDEF	
CC=CC=CC(O)=C1C(=O)C(C)=C(O)[C@]2(C)OC(=O)[C@](C)(NC(=O)C=CC(=O)O)[C@H]12	2356603073	WVVJWXDENDJFEC-IOMROCGXSA-N	417.414	1.793	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(COC(C)=O)[C@H](CC3=O)OCC(C)(C)[C@@H]1CO	2356759577	BWNXMEUIPMXUNC-AUNPDMIRSA-N	406.475	1.055	30	1	HDEF	
C[C@H](CC(=O)O)N1CC(=O)N(C)c2ccc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O	13761181	WUDMWSRCKXOKCG-CQSZACIVSA-N	418.453	1.652	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(=O)O)cc1	27556479	LLUNUQDALGKEIJ-LLVKDONJSA-N	423.403	1.378	30	1	HDEF	
COC(=O)c1ccc(C)c(S(=O)(=O)N(C)/N=C/c2cnn3ccc(C#N)cc23)c1	73199136	RAAQVMOATCKKGG-SRZZPIQSSA-N	411.443	1.956	30	1	HDEF	
CC(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4cnccn4)CC(=O)N3[C@H]2CO)cc1	95866778	FVXAHLQUXZBXGS-GIWBLDEGSA-N	418.497	1.686	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C(C)=C1C=C[C@](C)(O)[C@@H]12	238737689	QDXPVFREXDFFGU-PCNMBPDASA-N	418.442	1.372	30	1	HDEF	
CCOC(=O)c1nn(C(=O)c2nn(C)c(C)c2Br)c(OCC)c1C#N	587877182	ZNKLKLYMFIPNED-UHFFFAOYSA-N	410.228	1.823	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](O)C=C(C)C[C@@H](OC(=O)C(C)=CCOC(C)=O)[C@H]12	2356481514	RTTZVQOUFITRBN-UEDWAMCQSA-N	420.458	1.524	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccnc(SC)n3)CC(=O)NC1=O)C2	96173717	UFDBFMDXPBFVBG-OAQYLSRUSA-N	422.466	1.248	30	1	HDEF	
CC(C)[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	143011944	FQYOAZIPVGMPMX-NQIIRXRSSA-N	410.470	1.629	30	1	HDEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12COC(CN1CCOCC1)=CC2=O	587594578	MXCRWLPWDXCDEB-NZQKXSOJSA-N	423.421	1.908	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356416231	MLZLMCHCVOHYEK-ICNOHYOJSA-N	420.458	1.954	30	1	HDEF	
Nc1nc(C#CCCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	12405362	ULQCKSPKFVTUII-HAXDFEGKSA-N	415.494	1.122	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@@H]2CC[C@@H](O)[C@@]3(CO3)[C@@]12CO	14973707	YPSVWLQFDWURMS-NBZTZHDYSA-N	420.458	1.744	30	1	HDEF	
COc1ccc(NC(=O)c2cccc(NC(=O)C[n+]3cccc(C(N)=O)c3)c2)cc1	49807840	CWMGOSWEOUVWQO-UHFFFAOYSA-O	405.434	1.973	30	1	HDEF	
C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO	66098689	ZSKNDLGCDCAKBM-DYESRHJHSA-N	422.485	1.173	30	1	HDEF	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@H](C(=O)[C@H]3O[C@@]32C)[C@@H]1C	100303079	URGUBECARCAPRI-VBEKDIDGSA-N	417.458	1.513	30	1	HDEF	in-vitro
C=C1C(=O)O[C@@H]2[C@@H](C)[C@@H]3[C@H](O)CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1[C@@H]2OC(C)=O	238749198	WDISZEOAIVKJTA-SIPLVVKMSA-N	420.458	1.500	30	1	HDEF	
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@H](O)CO3)no1	473243794	AWFVHVCDZZHDQC-XCLFUZPHSA-N	411.439	1.890	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@@]3(C)[C@H](O)CC=C(CO)CO)C1=O	6031779	BELRYDYMOWPKNR-WYBPPOBZSA-N	418.442	1.392	30	1	HDEF	biogenic,in-vitro
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1	95866263	VINBIWDYRFSFCH-LGVFNWMJSA-N	410.514	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@@H]12	102915473	UZTYOOVAPGOQDZ-FFVKNFEGSA-N	420.458	1.762	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	103952535	OHCQJHSOBUTRHG-OOKDPJQCSA-N	410.507	1.520	30	1	HDEF	
N#Cc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1C#N	587181984	JZBGHVXATJJLKI-UHFFFAOYSA-N	404.127	1.779	30	1	HDEF	
CC(=O)OC[C@@]1(C)[C@H]2[C@@H](O)C(=O)C(C)=C(CC[C@](C)(O)CCO)[C@@]2(C)CC[C@H]1O	2356443871	CCKUOYDCCGWXEK-RDGNZTEISA-N	412.523	1.507	30	1	HDEF	
C[C@@H]1CC/C(=N/Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ncc(C(=O)O)c(=O)n21	40631614	RXXMPMCQLZYZSW-GWCNSBQPSA-N	402.323	1.929	30	1	HDEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	95797675	LLBKVUVZWMEGRS-OTNCWRBYSA-N	415.493	1.583	30	1	HDEF	
C=C[C@@H](C=Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccc(O)cc1	2356402273	CUHXHQAEPUNRAQ-QTISJNLKSA-N	414.454	1.554	30	1	HDEF	
O=C(O)CCCCC(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40576013	DMWKXMPHCRZRKX-LSDHHAIUSA-N	410.492	1.248	30	1	HDEF	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO	72119864	JZFGLEXNBGFQRU-FHWLQOOXSA-N	418.538	1.268	30	1	HDEF	
C/C(=N/n1c(N)cc(N)c(C#N)c1=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	299863058	KMRVSGCGXOILQN-CFRMEGHHSA-N	422.470	1.957	30	1	HDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC=C[C@H]2CN(NC(=O)OCc3ccccc3)C(=O)[C@@H]21	653880656	HUMGWQCSLZQYOI-OKYOBFRVSA-N	408.458	1.993	30	1	HDEF	
O=C(O)CCCCC(=O)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40576011	DMWKXMPHCRZRKX-HUUCEWRRSA-N	410.492	1.248	30	1	HDEF	
Cc1ccc(N2NC(=O)N[C@@]3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1	40848338	DJMAZMQCAGJMQH-HXUWFJFHSA-N	406.423	1.770	30	1	HDEF	
CCN(CC)CCN1CC(=O)N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	40954624	MMYZPKKKEVSKFB-NRFANRHFSA-N	413.499	1.106	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@@H]3[C@@H](OC(C)=O)C[C@@H]14	95919432	AFBNZCDGSSSCST-VRWAOSQSSA-N	404.459	1.310	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(C[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12)O3	2356588318	PVBVYSOUXOHMEA-BORKMBCGSA-N	418.442	1.889	30	1	HDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)N(C)c3ccccc32)C1=O	13740607	ILBSKMLUXMEINN-PFSBYRDKSA-N	406.394	1.129	30	1	HDEF	
CCCC[S@@](=O)/C=C(\C)C[C@@H]1OC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	29339050	ZSDIUQQGMMZSGL-QJHHXHCBSA-N	404.569	1.740	30	1	HDEF	
Cc1c([C@H](O)CN2CCN(C[C@H](O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O	168551051	LEMRFTMHRMUKQX-YADHBBJMSA-N	422.485	1.317	30	1	HDEF	
C=C[C@@](C)(O)CCC=C(C)COC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356394917	IYXSYVCBCIIIKA-NPQLIOMISA-N	424.490	1.259	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](O)[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O	39432628	YEWUHIZLARNQKT-RGIWDCGLSA-N	404.459	1.610	30	1	HDEF	biogenic,in-vitro
CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356735994	XMNJPMKZYYHSAJ-KRMMXMMSSA-N	416.898	1.547	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12	155809492	XZKPJTYEMBUMKN-WYGRZQGHSA-N	420.458	1.525	30	1	HDEF	
C=C1CC[C@H]([C@](C)(CC[C@@H](O)C(=C)C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1O	200177742	MUWIWDWELLKLAD-IZYATPJJSA-N	400.512	1.024	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H]3[C@H](OC(C)=O)C[C@@](C)(O)[C@H]2[C@]32OC(=O)C(COC)=C12	2356429708	FSSSQHDJVJJCMQ-KYOMGKEQSA-N	420.458	1.455	30	1	HDEF	
CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@H]1C(=COC)C(=O)CO	2356587843	ZKHAJCMSUJTTGZ-XJWDEFRUSA-N	400.475	1.794	30	1	HDEF	
C#CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1	28572427	IXEFVZDHNHSUSD-INIZCTEOSA-N	408.501	1.092	30	1	HDEF	
CC[C@H](C)C(=O)C(=O)NCCc1c(-c2ccc[n+](CC(N)=O)c2)[nH]c2ccccc12	29463897	ZGOALMSVGAYXEQ-HNNXBMFYSA-O	407.494	1.882	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1	95794950	ZSUKBHXIWPHONU-SJBKTWHCSA-N	416.543	1.549	30	1	HDEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)c2ccccn2)C1	220949567	NZQFYJHHZQBNCO-UHFFFAOYSA-N	401.430	1.886	30	1	HDEF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](OC(C)=O)[C@]21CO1	2356565367	ASFJLXDTSOQTGS-IFGFTZEGSA-N	404.415	1.082	30	1	HDEF	
COC(=O)CC[C@@H](NC(=S)N/N=C(\C)c1cnc2ccccc2n1)C(=O)OC	17213786	NYHJGTUKUXZASS-DACUGSJHSA-N	403.464	1.313	30	1	HDEF	
O=C(Cc1ccsc1)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40767004	AXSIACOWQZYXSH-JKSUJKDBSA-N	406.529	1.907	30	1	HDEF	
C[C@@](CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1)(C(=O)NO)S(C)(=O)=O	73310243	DBRUEVNKHQJZOQ-HXUWFJFHSA-N	405.472	1.770	30	1	HDEF	
COCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@@H]23)cc1	95795290	KDYLLPKCSGYBGM-FUDKSRODSA-N	410.514	1.762	30	1	HDEF	
COC(=O)c1nnn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1C#Cc1ccc(F)cc1	1772629020	WHLOOPNNDYGZSM-VDHUWJSZSA-N	417.393	1.013	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)OC(=CC2=O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356732136	ZGWLGOOKDGKGSZ-JYTGUGRZSA-N	402.399	1.706	30	1	HDEF	
O=C(COc1ccccc1)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40568383	PMMFZLZAIPIJDH-ZWKOTPCHSA-N	416.499	1.682	30	1	HDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C/C(=N\OC)[C@H](/C(N)=N\O)C3)c(F)c21	64560785	SJIJHAPMZTZXOR-WZAPRMMRSA-N	423.376	1.183	30	1	HDEF	
C=CC[C@H](O)[C@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	169327452	JSWHBVQUNCYCQO-FLXJRWCSSA-N	401.459	1.836	30	1	HDEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@]1(C)CN	473144810	AVJOYGUKMIWTPQ-YJLYEGIGSA-N	421.404	1.304	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(=CCO)OC(C)=O)[C@@H]12	2356419944	KFCKDZJAJBJSKU-QXCFHYIPSA-N	406.431	1.483	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@@H](OC(C)=O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)C(C)=CCO)[C@H]12	2356597816	VNLQAVAJZIGXMH-ROFWYDEWSA-N	418.442	1.231	30	1	HDEF	
O=C(NCCCC[C@H](NC(=O)c1ccncc1)C(=O)NO)OCc1ccccc1	40977439	RLNUXKIELANPPG-KRWDZBQOSA-N	400.435	1.782	30	1	HDEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(F)cc3n2)c1=O	96284186	LRJXBQIWFWQGFB-GOSISDBHSA-N	421.476	1.696	30	1	HDEF	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	195489281	JSVOXPWUQZGBSV-XXKAWALHSA-N	424.497	1.726	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@]3(OC)C[C@@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	238745935	AHYJGPRLHOAWQH-LMHWJCRWSA-N	410.463	1.247	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/COC(C)=O)C[C@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@H]21	257397833	COBQTOZVOKAIHU-BXJNBXFTSA-N	418.442	1.231	30	1	HDEF	
CC(C)(C)[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O	14960780	ORKRWULAVSUPRP-LBPRGKRZSA-N	413.887	1.571	30	1	HDEF	
CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@]3(C)c4occc4CC[C@]3(C)[C@H]1CC[C@@H](O)[C@]21CO1	85639615	MGXGMPDTXPLOBK-KKWIGBANSA-N	404.459	1.523	30	1	HDEF	
Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C#N)cc3c2CNCC3)[C@@H](O)[C@H]1O	1857593930	MXOQHJDBXHQRLS-BVOGOJNSSA-N	405.458	1.371	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)C[C@H]3OC(C)=O	15197837	FFEWGNMVSRKASV-MCRFXOEASA-N	408.447	1.801	30	1	HDEF	
O=C(NO)[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1	35270746	KHPCWXARHPFXQT-IBGZPJMESA-N	422.485	1.306	30	1	HDEF	
CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C/C1=N\OC	95586446	ZYAJEQWHXZHEES-MSKQTHOESA-N	418.425	1.593	30	1	HDEF	
C[Si](C)(C)C#C[C@@H](CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1	169976741	WADVRHVYJIONNN-HNNXBMFYSA-N	402.527	1.530	30	1	HDEF	
O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1	1772592347	MRSLOVPEAJVWLL-IHPCNDPISA-N	422.485	1.023	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@H]12)C=C[C@]3(C)O	2356504531	VEADPODAIDAGDS-WWYZMUMOSA-N	418.442	1.372	30	1	HDEF	
N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(C[C@H]3CCCO3)c2=O)c1	4238879	BRFPWYRMSMCVJF-QGZVFWFLSA-N	418.457	1.741	30	1	HDEF	
N#Cc1cnc(Nc2cc(N3CCN(CCN4CCOCC4)CC3)ncn2)s1	28569958	YOARXMDDBVYHOA-UHFFFAOYSA-N	400.512	1.003	30	1	HDEF	
NS(=O)(=O)c1ccc(NC(=O)C[n+]2cccc(C(=O)Nc3ccccc3)c2)cc1	103174892	ZASZKLQPRHCEFG-UHFFFAOYSA-O	411.463	1.513	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC(=O)[C@](C)(O)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356443908	CTGVQTRUFDLXDN-IAYKURSESA-N	420.458	1.954	30	1	HDEF	
CS(=O)(=O)Nc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O	43076203	KWFOVQVEZBITJZ-SILNSSARSA-N	421.406	1.789	30	1	HDEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	82235203	GAYZNARCACGFFH-QFBILLFUSA-N	414.506	1.253	30	1	HDEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(OC[C@H](O)CN3CCOCC3)cc1)C2=O	169348818	LORVZILRIYUQII-SDLDRHLBSA-N	424.453	1.474	30	1	HDEF	
NC(=O)c1nc2n(c1C1CC1)C1CC(C1)c1cc(F)c(C#C[C@]3(O)CCNC3=O)cc1-2	219472458	FDZZDVMZCOXPFV-BLOHKPANSA-N	420.444	1.700	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@@H](C)O)cc1	586935171	CKHNLYSWXSZDDB-PSLIRLAXSA-N	421.866	1.892	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(O)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356373246	VWPIHGHCEVEOCF-TXRDYQHVSA-N	406.431	1.721	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C[C@H](C)O)=CC2=CC(=O)[C@@]1(C)O	2356719366	WKBBEOYRGCTFKF-LPEAJLCLSA-N	404.415	1.493	30	1	HDEF	
COCCN1C=C2C(=O)[C@@](C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1	13817097	FFURLHLPJRTSAW-NRFANRHFSA-N	403.431	1.460	30	3	HDEF	
CCCCCO[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC	13776865	XQEHCUFTCDJVSN-ZWKOTPCHSA-N	418.494	1.412	30	1	HDEF	
C[C@@H](C(=O)N[C@H](C=O)CC(=O)O)n1cccc(NC(=O)CCc2ccccc2)c1=O	26288149	CCSKOLUEVVFRNM-HOCLYGCPSA-N	413.430	1.139	30	1	HDEF	
COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2sccc2COCCF)n1	34205872	VETLYJCKXYTDEZ-UHFFFAOYSA-N	420.444	1.756	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CC)[C@H](O)[C@@]2(C)O1	253819963	ZJDCOSLEXQHQRD-DASNBJDUSA-N	424.534	1.910	30	1	HDEF	
C=CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1	203474446	QFFSPLPCTGAVAT-UHFFFAOYSA-N	407.492	1.661	30	3	HDEF	
CC(C)C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CSC(C)C)[C@@H](O)[C@H]3O)c2n1	13472031	UUYLHNPWTBUDFV-DXALFEDPSA-N	423.543	1.613	30	1	HDEF	
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)N(C)c3ccccc32)C1=O	13740608	ILBSKMLUXMEINN-YAECTWJJSA-N	406.394	1.129	30	1	HDEF	
C[C@@](CCn1cc(-c2cccc(Cl)c2Cl)nn1)(C(=O)NO)S(C)(=O)=O	95552466	UIJWTGZZLINWHO-CQSZACIVSA-N	407.279	1.951	30	1	HDEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C	95711749	YILDFJGHILQKJK-HLIPFELVSA-N	415.534	1.520	30	1	HDEF	
C#Cc1cc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)no1	215750251	JHSYJKQFTZQISC-NRFANRHFSA-N	406.373	1.409	30	1	HDEF	
C=C[C@]1(C)[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)C[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)CO	2356494643	KYUNHTGKGDKBKQ-XAUGGJLPSA-N	420.458	1.237	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)COC(C)=O)CC(C)=C1C(=O)[C@@H]3O[C@@]3(C)[C@@H]12	2356786919	SZOZPUPPJCQDKE-ALJVXQLNSA-N	416.426	1.582	30	1	HDEF	
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(=O)O)cc1	27556481	LLUNUQDALGKEIJ-NSHDSACASA-N	423.403	1.378	30	1	HDEF	
CN(C)CC(=O)N1[C@@H](C#N)[C@@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@@H]1CO	95897571	JGASAQCRFHELFK-QNWVGRARSA-N	420.513	1.796	30	1	HDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2nc(C(=O)O)nn2c1	587891092	MZZRVUZQBRQOAK-UHFFFAOYSA-N	404.213	1.840	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1CC2=C(COC(C=CC(=O)O)=C2)C(=O)[C@@]1(C)O	2356334545	JIHUSDLTKANHNQ-KKSFZXQISA-N	416.382	1.507	30	1	HDEF	
CO/N=C1\C[C@@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1	66075512	PEXZAAUSLNFUGA-VZPORBBKSA-N	404.398	1.332	30	1	HDEF	
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CCO)ccc1-2	220165906	QPPQVPOYXSXYQM-QGZVFWFLSA-N	417.421	1.424	30	1	HDEF	
COCCNC(=O)[C@@H]1CCC[C@H](NC(=O)c2ccc(C#N)cc2)CN(C)C(=O)C1	2356302325	RPICZRKDQYHRPI-MSOLQXFVSA-N	400.479	1.068	30	1	HDEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO	26154493	NJCSEXFBNXQBFK-UXHICEINSA-N	411.502	1.995	30	1	HDEF	
CCOC(=O)/C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)=N/NC(N)=S	96929357	IDIKVOPOIKOTDB-HZHRSRAPSA-N	423.450	1.787	30	1	HDEF	
COC(=O)[C@H](C#N)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(C)=O	169721443	LMFICECOKVAVDM-SQNIBIBYSA-N	401.463	1.147	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)C[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)S)[C@H]12	238744235	VLJMGJBBVNUYSJ-IDIPUOCGSA-N	412.504	1.085	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@H](O)[C@@]2(C)O1	253637090	CLOQVZCSBYBUPB-IDHPTZGCSA-N	410.507	1.520	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@@H]1[C@@H](OC(C)=O)C=C(C)[C@@]21O	2356524131	RGPNOZYPJYBPCP-LRANODPOSA-N	418.442	1.374	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]21O	2356524132	RGPNOZYPJYBPCP-YTCSSCROSA-N	418.442	1.374	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)[C@H](C)CC)[C@H]1[C@@H](C)[C@H]2O	2356604297	WZXOOHRYBWQIBX-WBVUDQLWSA-N	424.490	1.372	30	1	HDEF	
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2/C1=N/C	61942243	PCAYBTKHIFCYCL-JDMGHPFVSA-N	412.490	1.115	30	3	HDEF	
CC(C)CC(=O)C1=C(O)[C@@](O)(C(=O)C[C@H]2OC2(C)C)[C@H](C[C@H](O)C(C)(C)O)C1=O	13334665	ZBRPCUWVJNPMIY-PGTHIFGRSA-N	412.479	1.002	30	1	HDEF	in-man
C=CCNC(=O)[C@@](C)(C(C)C)N(CCCN1CCOCC1)C(=O)c1cccnc1	28953354	OVNXCOLWBGPDLP-JOCHJYFZSA-N	402.539	1.963	30	1	HDEF	
NC(N)=Nc1nc(CSCCNC2=NS(=O)(=O)c3cscc32)cs1	29254547	FGGRWIBXEFOREG-UHFFFAOYSA-N	402.552	1.081	30	1	HDEF	
N#Cc1c(F)cccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(C(=O)O)cc1	84615201	FLWXDKONKVBWGQ-HNNXBMFYSA-N	416.409	1.547	30	1	HDEF	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	95869371	TWQBANXGRJTFLA-VWPQPMDRSA-N	416.543	1.549	30	1	HDEF	
CCc1ncnc(-c2ccc(C(=O)N3C[C@@H](O)CO3)cc2)c1C#Cc1ccc(N)nc1	148277278	VKNCHRHOXLHESX-GOSISDBHSA-N	415.453	1.831	30	1	HDEF	
COc1cccc2c1N1C(=O)C[C@@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@@H]5[C@@H]3[C@H]14	166877560	IFOYLWILHMGLMS-TXCFFPMVSA-N	410.470	1.129	30	1	HDEF	
N#CC1(C(=O)N2C[C@@H]3CCN(C(=O)C[C@@H](N)Cc4cc(F)c(F)cc4F)[C@@H]3C2)CC1	169703968	NDMMXUDYKKQNKW-XAYKYTGQSA-N	420.435	1.727	30	1	HDEF	
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OC[C@@H](F)c2sc(C(N)=O)nc2-3)C1=O	215776686	QCYSVWXSKKLNFN-BLVKFPJESA-N	419.409	1.396	30	1	HDEF	
CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@@H]1N[C@H]12	253633749	IIRVNIYHMOQXIF-XLOCNTLOSA-N	400.395	1.111	30	1	HDEF	
N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OC[C@H](O)C(F)(F)F)cc1	1772603708	KZHLEDUVDQZNAW-CJNGLKHVSA-N	423.395	1.609	30	1	HDEF	
CC(=C[C@](C)(O)[C@@H](C)O)C=C(C)C(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O	2356383013	VZEQENBPVTXTLV-SRVWHDFXSA-N	401.459	1.839	30	1	HDEF	
C=CC(C)(C)[C@]12C[C@]3(O)C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12	2356482288	KZSZQDUCTFQAES-NYVOZVTQSA-N	405.458	1.703	30	1	HDEF	
CC(/C=C\C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	169294262	URGUBECARCAPRI-MTXIFIDUSA-N	417.458	1.513	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	257436048	HLEQIALHIWJEKM-CGEJCFONSA-N	408.447	1.167	30	1	HDEF	biogenic
Cc1ccc2c(c1)/C(=C1/SC(=Nc3ccc(S(N)(=O)=O)cc3)NC1=O)C(=O)N2	1857641353	WBFWASSTCOJLCZ-PFONDFGASA-N	414.468	1.856	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(Cl)(Cl)Cl	26294292	RSELNDABAZLYST-SSDOTTSWSA-N	420.658	1.948	30	1	HDEF	
N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](COP(=O)(O)O)OC(=O)N32)cn1	95584124	RDVYVGLJIGSXEG-HOCLYGCPSA-N	403.287	1.816	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	95898550	HLSMAPUQSFTYPM-WLWJZTKJSA-N	415.490	1.822	30	1	HDEF	
C=C[C@@](C)(O)C[C@@H](/C=C(\C)CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	136808966	DBRKOXMXUVNKPH-ZZWXNRIWSA-N	400.512	1.191	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(COC(C=CC(=O)O)=C2)C(=O)[C@@]1(C)O	2356334543	JIHUSDLTKANHNQ-IERDGZPVSA-N	416.382	1.507	30	1	HDEF	
C=C1[C@H](O)[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC(=O)[C@H]12	2356391804	DJOCELBIMJLMPG-AXGBLAMUSA-N	416.426	1.198	30	1	HDEF	
C=C1[C@H](OC(=O)C(=CC)COC(C)=O)[C@H](O)[C@H]2C(=C)C(=O)O[C@H]2[C@@H]2[C@H]1C[C@@H]1O[C@@]12C	2356467796	FLHOOQHXTCQIJQ-OQCOHTDSSA-N	418.442	1.230	30	1	HDEF	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccncc4)CCCCN3[C@H]2CO)cc1	95875020	XLQHVCDYKWBXSI-LZQXYRQZSA-N	419.525	1.879	30	1	HDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCCOCCO)nc1	587887590	TUZSTBPRDCBELY-UHFFFAOYSA-N	422.312	2.520	30	1	HDEF	
C=C[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@@H]2C[C@@H]1C(=COC)C(=O)CO	2356444131	LPPSQLSKPLHWFA-YOTMJQBJSA-N	412.486	1.873	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@]3(O)C(=C)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12	2356588505	XDWMWDMIPCSQNB-UGWHMXHISA-N	418.442	1.372	30	1	HDEF	
N#Cc1cccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)Nc4ccccc4)[C@H]32)c1	2356864713	VYRAHISBLCZGDM-ZWJWXYIHSA-N	408.483	1.370	30	1	HDEF	
Cc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)ccc2c1O/C(=C/c1ccc(O)cc1)C2=O	139371380	QAHBZNNBXKMITG-QVDRJQIJSA-N	414.410	1.523	30	1	HDEF	
CC/C=C\[C@H]1O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	38321321	UCUHTBUWKCQZNJ-WZNGDJORSA-N	413.426	1.048	30	1	HDEF	
CC(=O)O[C@@H](C[C@]12[C@H](C)C(=O)[C@H](O)[C@]3(CO[C@H]1O)[C@@H]2CCC[C@]31CO1)c1ccoc1	238765535	ZOVARCOHEIZNCO-BZQJATGJSA-N	420.458	1.744	30	1	HDEF	
N#Cc1nc2c(-c3nc4ccccc4[nH]3)c(N)n(CCN3CCOCC3)c2nc1C#N	653713032	NNLBMBOZSRJPIS-UHFFFAOYSA-N	413.445	1.632	30	1	HDEF	
C=C(CO)C(=O)O[C@@H]1CC(COC(C)=O)=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356495816	GDGXWVYJAZGPJE-OTWHNJEPSA-N	406.431	1.137	30	1	HDEF	
C=C(C)[C@@H]1CC=C2C(=O)O[C@@H](C[C@@](C)(O)C=C3C=C(C(=O)OC)[C@@](OC)(C1)O3)[C@@H]2O	2356553018	KRZMVRUXIAXUIQ-OZTVGHNASA-N	420.458	1.683	30	1	HDEF	
N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@@H]21	2356843138	NCGVGCYXXLUNJS-HNBVOPMISA-N	400.456	1.588	30	1	HDEF	
C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2S1(=O)=O	13518201	KQVRGIRNMDCIEB-LLVKDONJSA-N	422.419	1.697	30	1	HDEF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@](C)(CC(=O)NO)c1ccccc1	29415359	VFPJVTCOXAYWBO-AVRDEDQJSA-N	413.474	1.322	30	1	HDEF	
C[C@@]1(CN)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCF	73197484	DEDXBRSPOPDACC-ANRKENSESA-N	421.404	1.653	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(OC)C[C@@H](O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	85722708	MEJPFLKDAHVOFR-OJMIDTMQSA-N	408.447	1.167	30	1	HDEF	in-man
CC(C)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Cc4cccnc4)CC(=O)N3[C@H]2CO)cc1	95663434	SUPMNDPPMMPPBV-OTNCWRBYSA-N	417.509	1.829	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(OC)C[C@@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	238760024	MEJPFLKDAHVOFR-QJYIFRKLSA-N	408.447	1.167	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC[C@](C)(O)/C=C2\OC(=O)C(COC(C)=O)=C21	238782066	OUILZDWHSCZVKI-WMRXAEBDSA-N	406.431	1.867	30	1	HDEF	
COC(=O)C1=NN=C2N=NNN2[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1772641695	LBAAFEMFVBTQLN-RXMQYKEDSA-N	416.160	1.229	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C2=COC(C=CCO)=CC2=CC(=O)[C@]1(C)O	2356751544	QKNQKIUAUKALFY-CTNGQTDRSA-N	400.383	1.538	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C(=O)[C@H]2O[C@H]3C=C(C)C(=O)C[C@]3(COC(C)=O)[C@]1(C)[C@]21CO1	40822186	BSXMZJFQPNFQQS-GVEUYEMLSA-N	404.415	1.068	30	1	HDEF	
CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@H]23)cc1	95795606	ZQFRQLIUSFSJPL-CQOQZXRMSA-N	417.509	1.411	30	1	HDEF	
Cc1ccc2c(c1)[C@]1(C)CC/C(=N\O)[C@H](NC(=O)CCN3CCN(C)CC3)[C@@H]1O2	169323929	XMZWZQXNXPKPNS-IXHGEWKUSA-N	400.523	1.760	30	1	HDEF	
CCOc1ccccc1Cn1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1	1857752458	BJQXDOZVRLIJAP-INIZCTEOSA-N	404.471	1.444	30	1	HDEF	
Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@@H](NCc3cccc(C#N)c3)[C@H]2O)cc1	2356288200	YEURVEOCJWWXHP-HSALFYBXSA-N	401.488	1.063	30	1	HDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](OC(C)=O)[C@@H](O)C[C@H]1OC(C)=O	2356792883	GXGMSNSIRDXUBJ-ZWJSTQBLSA-N	410.463	1.680	30	1	HDEF	
CCCCCC[C@@H](O)C(=O)O[C@@H]1[C@@H]2[C@@H](CC1(C)C)[C@@H](O)[C@@]13O[C@@H]1[C@@H](O)[C@@]1(CO1)[C@@]23C	14970421	TUOPMMVYGZYWAF-ZXQPFCGKSA-N	424.534	1.554	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@H](OC(C)=O)[C@H]3O[C@H]3[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	195493303	FGHHYGLRTWXEOP-LUNZSUQQSA-N	420.458	1.762	30	1	HDEF	
C[C@@H]1C(=CC(=O)N(C)CCO)CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@](C)(C=O)[C@H](O)CC[C@]12C	2356380608	MBPDKKVYCDQLOL-NLWQKTDCSA-N	407.551	1.773	30	1	HDEF	
C=C1C[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)CC[C@@H]1O	2356781392	BBZQRHIYUIVXFF-BEQQUXJISA-N	422.474	1.746	30	1	HDEF	
C=CCOC(=O)N[C@H](CC(=O)O)C(=O)COc1cc2ccccc2cc1C(N)=O	13906485	MXYVVRXIBMRWDP-OAHLLOKOSA-N	400.387	1.642	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@@H]2CC[C@@H](O)[C@@]3(CO3)[C@]12CO	31862324	YPSVWLQFDWURMS-LLJHBGCSSA-N	420.458	1.744	30	1	HDEF	
CC[C@@H](C)[C@@H](CN(C)[C@H](C(=O)N[C@H]1CCOC1=O)[C@H](C)CC)NC[C@@H](N)CS	72141994	XBAFKZVORYYREY-OBRKIGFESA-N	416.632	1.026	30	1	HDEF	
CNC[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95731341	RMBUYXDJUXDIKM-JTDSTZFVSA-N	401.507	1.178	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	95794951	ZSUKBHXIWPHONU-JAXLGGSGSA-N	416.543	1.549	30	1	HDEF	
CN1[C@H]2CC[C@H]1CN(c1ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c1)C2	219325586	AFPYZOMVCKOSFX-CETCWJKSSA-N	411.525	1.800	30	1	HDEF	
C=C1[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(=O)/C(C)=C\C)C[C@@]2(C)O[C@@H]2C[C@H]1OC(C)=O	238783060	QIRCZVRQPIFQDK-KIBCVVPPSA-N	420.458	1.762	30	1	HDEF	
COC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)Cc2ccccc2)[nH]1	1857601056	HNIZDEUYJONYJM-APWZRJJASA-N	413.474	1.872	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(=O)[C@H](C)CC)C[C@H](OC(C)=O)C=C(CO)C(=O)C[C@H]12	2356380602	LTIMCRDLRYFHGE-GGSCQDKMSA-N	420.458	1.813	30	1	HDEF	
N#Cc1ccccc1OC[C@@H](O)CNCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1	27103501	PTBUQKNSWAAGBF-SFHVURJKSA-N	421.457	1.140	30	1	HDEF	
COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)cc1F	84601963	JQNKYPQLUBTVJG-GOSISDBHSA-N	412.439	1.362	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	95898565	QGQQBUILFZGYME-ZXUOCUECSA-N	415.490	1.822	30	1	HDEF	
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	254200587	RXCLXNSXZYZMNY-LZBKUMLDSA-N	418.471	1.200	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	523041394	PFXSSGQUYSAATP-LGCYKFDWSA-N	422.474	1.844	30	1	HDEF	biogenic
CCCCC[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@H]2O	2356820883	FPGCNPLWJPFKCT-RGGPELTISA-N	417.458	1.256	30	1	HDEF	
NS(=O)(=O)c1ccc(C/N=C/c2cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c2)cc1	49777221	DVHAZONWUORGNV-LZYBPNLTSA-N	409.336	1.678	30	1	HDEF	
Cc1[nH]c2ccccc2c1CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C	58575808	RFONTQSPUOYGCX-YJBOKZPZSA-N	415.490	1.956	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@H]1[C@@H](C)[C@H]2O	2356479189	GVODLXLNPNBYNC-CUFKNBONSA-N	422.474	1.292	30	1	HDEF	
COC1=C[C@@H]2[C@H]3Cc4ccc(OC)c(OS(=O)(=O)O)c4[C@@]2(CCN3C)CC1=O	2356698559	BQYVPIDNDOXCLZ-VPZZIHKRSA-N	409.460	1.494	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(=O)CC(C)C)C[C@H](OC(C)=O)C=C(CO)C(=O)C[C@H]12	2356771082	PKRVXIIZNSTWTA-NLWGTHIKSA-N	420.458	1.813	30	1	HDEF	
COc1ccc(S(=O)(=O)N(Cc2cccc(C)c2[N+](=O)[O-])[C@H](C)C(=O)NO)cc1	13440820	HLUFTPCUQODHDQ-CYBMUJFWSA-N	423.447	1.997	30	1	HDEF	
CCCCCCCCC#Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=O)nc2o1	44018565	RWGMGCJMOASQCD-FTEYMNFISA-N	404.463	1.703	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@@]1(C)C(=O)C[C@@H](O)[C@H]1[C@@H](C)[C@H]2OC(C)=O	2356428999	GGIUJUXDTBIQQS-RHUQGUMISA-N	422.474	1.580	30	1	HDEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)[C@@H](O)C[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	2356592663	FJXWBXGFWCHFFE-IQVSUBBASA-N	402.487	1.674	30	1	HDEF	
CC(=O)O[C@@H]1C[C@H]2[C@H](O)[C@H]3O[C@@]34C[C@@](C)(C=CC4=O)C(=O)[C@@H](O)C(=C1C)C2(C)C	2356688514	CDTQIEQRVJGYBX-URSBVKICSA-N	404.459	1.258	30	1	HDEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@H]23)cc1	95795850	KCDGTZPYCFMYSV-XPNTWCBSSA-N	403.482	1.900	30	1	HDEF	
CCO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@H]1CN	299833471	YFBLAEJMKHEVJO-FQCLHORWSA-N	406.389	1.662	30	1	HDEF	
CN=c1[nH]c(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1-c1cnn(C)c1	1857554011	SLCNIAWQMQCAFR-HNNXBMFYSA-N	405.466	1.482	30	1	HDEF	
C=C(CO)C(=O)O[C@H]1C[C@@H](C)[C@@]2(O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2	2356470093	NGTWBDRDYZFHJM-LZMSUEEISA-N	422.430	1.045	30	1	HDEF	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC3CCNCC3)c21	40956511	OEMAOMXEFJMDSR-UHFFFAOYSA-N	411.466	1.337	30	1	HDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2cccc(C(=O)N(C)C)c2)[C@@H]1CO	95667224	SKWOUUIRWZXIJN-GIWBLDEGSA-N	420.513	1.796	30	1	HDEF	
CC1(C)Oc2ccc(NC(=O)c3ccc(C#N)cn3)cc2[C@]2(COC(N)=N2)C12COC2	207168228	GPWZMCGYHYETLO-JOCHJYFZSA-N	419.441	1.933	30	1	HDEF	
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncccc1F	215749636	OMZAOMYUGJOEME-NRFANRHFSA-N	410.380	1.974	30	1	HDEF	
CO[C@H]1C2=C(C(=O)C3=C(C[C@@H](O)[C@H](OC)O3)C2=O)[C@@]2(C)CCC(C)=C(C)[C@H]2[C@@H]1O	238738400	IEFIUHLKOQZIJM-HHEJQNEJSA-N	404.459	1.585	30	1	HDEF	
O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccncn1)NO	1911573963	BSGPNGMUYSQBBL-CVEARBPZSA-N	415.494	1.888	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H]3[C@H](OC(C)=O)C[C@](C)(O)[C@H]2[C@]32OC(=O)C(COC)=C12	2356429707	FSSSQHDJVJJCMQ-JONXSPCFSA-N	420.458	1.455	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C[C@@H](C)O)=CC2=CC(=O)[C@@]1(C)O	2356719369	WKBBEOYRGCTFKF-RQYOWQPTSA-N	404.415	1.493	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@@]2(O)[C@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@H]3[C@@](C)(OC(C)=O)C[C@@H]14	2356765744	MCKDXAKMMFXWJZ-LSHQFYPISA-N	418.486	1.701	30	1	HDEF	
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2/C1=N\C	104188802	PCAYBTKHIFCYCL-QDYOGBJSSA-N	412.490	1.115	30	3	HDEF	
NC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCF	73200331	ARRPUODNJCLQGP-LMOQXCFWSA-N	407.377	1.263	30	1	HDEF	
CCNC(=O)[C@H](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	95613170	AMVOSMMWUPSGNN-NKCSQUSFSA-N	403.519	1.493	30	1	HDEF	
C=C(C)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]1O)C2(C)C	2356598067	DKDNAXCFLHJSMY-AWKUQJLBSA-N	404.503	1.488	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)CC(C)C)[C@H]1C[C@H]2O	2356677200	KLJZYQGJDZOIRP-IYPVNMNISA-N	410.463	1.126	30	1	HDEF	
O=C(NCCN1CCCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3ccccc3)S[C@@H]12	2356870676	XTRCBXARSCYJED-BCYZHJNNSA-N	418.563	1.092	30	1	HDEF	
COCC1(COC)Oc2ccc(C#N)cc2[C@@H](N/C(=N\C#N)c2ccccc2)[C@@H]1O	84544189	PPHWPYFACNHFOI-UXHICEINSA-N	406.442	1.902	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	2356752539	WQURIPSNRXUTEV-WPRAJCRJSA-N	406.475	1.091	30	1	HDEF	
O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)CCOCC1	1483840	TWXMFJCBMYOHKC-UHFFFAOYSA-N	424.450	1.738	30	1	HDEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)C(C)C	13906913	MQOPTJYOSJSPJX-BZSNNMDCSA-N	407.580	1.945	30	1	HDEF	
C=C(C)[C@H]1C/C=C(\C(=O)OC)[C@@H](O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	156602982	IJDFHOFWIDWFDX-GZPGPTASSA-N	420.458	1.918	30	1	HDEF	
C=CC[C@H](O)[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	195357804	JSWHBVQUNCYCQO-IAFOFFBVSA-N	401.459	1.836	30	1	HDEF	
CCN(C(=O)CO)[C@@H]1CN(/C(=N/CCC2CC2)NC#N)N=C1c1ccc(Cl)cc1	653886006	TYUIWCLYIDJSSB-QGZVFWFLSA-N	416.913	1.796	30	1	HDEF	
C=CCN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)c1nc(O)ncc1F	1857641158	POGPYKPQFAFBNE-SFHVURJKSA-N	406.368	1.771	30	1	HDEF	
CC(=O)OCC1=C2[C@H](C[C@H](C)CC[C@H](OC(C)=O)[C@]3(C)O[C@@H]3[C@H]2OC(C)=O)OC1=O	2356637646	ZKILSFMRIITHSX-BSVPYUIVSA-N	424.446	1.612	30	1	HDEF	
CC=CC=CC(=O)C1=C(O)C(C)=C(O)[C@]2(C)OC(=O)[C@@](C)(NC(=O)C=CC(=O)O)[C@@H]12	2356849214	PTUNHLLKCWVQQV-JRGCBEDISA-N	417.414	1.793	30	1	HDEF	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1CN	27109100	CBVCDISSDBUUBF-LMOQXCFWSA-N	406.389	1.710	30	1	HDEF	
Cc1ccc(S(=O)(=O)N2CCS[C@@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1	27870681	ROTHGUTUJGBIDO-FXAWDEMLSA-N	418.540	1.985	30	1	HDEF	
COc1ccc(OC)c([N+](=O)[O-])c1-c1nc2sc(C)cn2c1/C=N/N=C(N)N	28520420	MJJDXCQFYHQHHN-KPSZGOFPSA-N	403.424	1.904	30	1	HDEF	
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)[C@H](O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	38308782	QKTMESQWNPDQGL-ZCZICYTLSA-N	406.475	1.582	30	1	HDEF	
N=C(N)N/N=C1\CCc2c(NS(=O)(=O)c3c(Cl)nc4sccn34)cccc21	45289464	KOUOVEZXESIVLF-KEBDBYFISA-N	423.911	1.983	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12)O3	523042133	OEKVPPIIFHRGBC-XHLDAGQFSA-N	410.463	1.247	30	1	HDEF	biogenic
CC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H]21	38246293	YQABOFISFLOPAF-ZICQQEQYSA-N	418.442	1.804	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(CO)/C=C\[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	299844126	FHAOJCKOQIDTRQ-QOESGXKUSA-N	418.442	1.542	30	1	HDEF	
Cc1c(C(=O)N2CCC([C@@H](C#N)C3CC3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857577566	KQQKHGJZTQTCNV-INIZCTEOSA-N	405.462	1.919	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@H]12)O3	2356461467	HLEQIALHIWJEKM-LPCQMJKOSA-N	408.447	1.167	30	1	HDEF	
NC(N)=NCCC[C@H](NC(=O)CNCC(c1ccccc1)c1ccccc1)C(=O)O	34024252	WQGSJOUVABNUDY-IBGZPJMESA-N	411.506	1.031	30	1	HDEF	
O=C(NCCCC[C@H](NC(=O)c1cnccn1)C(=O)NO)OCc1ccccc1	40425160	LEIKEYFUUHMEJK-HNNXBMFYSA-N	401.423	1.177	30	1	HDEF	
Cc1sc2c(c1C)CCN[C@]21CCC(=O)[C@]12NOC(=O)CNC(=O)OC2(C)C	963009391	LQQCLJITFYIWNM-RTBURBONSA-N	407.492	1.374	30	1	HDEF	
C=C(C)[C@H](O)CC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)[C@@H]1CCC(=C)[C@H](O)C1	2356567227	MUWIWDWELLKLAD-OYMMSLOLSA-N	400.512	1.024	30	1	HDEF	
C=C1C(=O)O[C@H]2C=C(C)CC[C@@H](O)C(=C)C[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@H]12	2356781397	BBZQRHIYUIVXFF-METBBJEHSA-N	422.474	1.746	30	1	HDEF	
CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCC#N)c3n2)CC1	4239057	NVQXCCJACMJGKX-UHFFFAOYSA-N	400.446	1.391	30	1	HDEF	
CC#CCOc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2C(=O)NO)cc1	13561001	NENCWWVOMWLSRC-LJQANCHMSA-N	400.456	1.882	30	1	HDEF	
C=C1C[C@H]2OC(=O)C3=C[C@@H](O)C[C@@H]4[C@@]1(C[C@H](OC(C)=O)c1ccoc1)[C@H](O)OC[C@]342	103585203	CRUGKFQBOCUEHC-UJCAXMLLSA-N	416.426	1.788	30	1	HDEF	biogenic,in-vitro
C[C@]1(O)Cc2c(O)c3c(c(O)c2C[C@H]1O)C(=O)C=C(NCc1ccc(F)cc1)C3=O	206557613	AZBLEYJNCCGYHV-ZHRRBRCNSA-N	413.401	1.500	30	1	HDEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(N)(=O)=O	587896923	XFSSWUCIBMBMKZ-UHFFFAOYSA-N	412.298	1.933	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@](C)([C@@H](C)O)OC(=O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356457993	FTYXTJOWHDCJOE-SNJUKWDQSA-N	422.430	1.146	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C2=C(C=C(C=CC(=O)O)OC2)C[C@H]1O	2356719218	QPTACLRMSGFDEE-IERDGZPVSA-N	416.382	1.507	30	1	HDEF	
COCCNCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCCC3)O2)nn1	40421023	QCMNBJRPVUOOIA-RMVXJAJNSA-N	417.554	1.623	30	1	HDEF	
Cc1cc2cc(N/C(=N\C#N)N[C@@H]3CCN(CC(=O)N4CCCC4)C3=O)ccc2o1	43016121	MNMRIPXOAVTNOQ-QGZVFWFLSA-N	408.462	1.803	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc(C(O)(F)F)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	49071615	LEQFSJPJJXGYKZ-LNOLQLJLSA-N	412.385	1.879	30	1	HDEF	
CC=C(C=C(C)C=CC=CC=C(C)C(=O)[C@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)OC	2356576110	OHWILISHWFHITP-NNWRFLSQSA-N	417.458	1.018	30	1	HDEF	
CO[C@@H]1[C@H](C)O[C@@H]2Oc3c(cc(C=NO)nc3-c3ccccn3)O[C@@]2(OC)[C@H]1O	2356700643	DFSOBOMFQVOJDJ-AZLWWZNZSA-N	403.391	1.186	30	1	HDEF	
C=CCNC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1	3779593	UGHSCGMNUUWHMO-SFHVURJKSA-N	400.475	1.776	30	1	HDEF	
C[n+]1cccc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c3ccccc3)ccc21	40504230	SRPPPRKXETVQFP-LJQANCHMSA-O	419.509	1.455	30	1	HDEF	
Cc1c([C@@H](O)CN2CCN(C[C@@H](O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O	68248151	LEMRFTMHRMUKQX-FCHUYYIVSA-N	422.485	1.317	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@@]3(C)[C@H](O)CC=C(C)C(N)=O)C1=O	2356412883	GBBLKHXBUPVKJV-HDSUKNQSSA-N	415.442	1.913	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H]2O[C@@H]2[C@H](C)[C@@]1(O)C(=O)C[C@H](C)OCC	2356723266	CLNYGANQQXSRKV-CREGZLJPSA-N	424.490	1.575	30	1	HDEF	
CC=CCCCCCCC=CC(=O)N[C@@H]1C[C@]2(O)C(=O)C=C[C@H](OC)[C@H]2O[C@H]1O	2356826586	HYAAONWBPLQURA-IUGIXFBWSA-N	407.507	1.936	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C(=O)[C@H]2O[C@H]3C=C(C)C(=O)C[C@]3(COC(C)=O)[C@]1(C)[C@@]21CO1	17125274	BSXMZJFQPNFQQS-MEEZROHZSA-N	404.415	1.068	30	1	HDEF	
Cc1nc([C@@](O)(C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)CF)no1	219453716	ZMNSEOOSCYUVSM-LJQANCHMSA-N	415.356	1.081	30	1	HDEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	587763028	WUIIIUXQDORDPS-CIBPLQMKSA-N	412.259	1.128	30	1	HDEF	
CCOC(=O)[C@]1(C(=O)/C([N+]#N)=C(\O)OCC)CCN(C(=O)c2ccccc2)C1=O	6385444	KFDXPJOPIFZGPG-IBGZPJMESA-O	402.383	1.794	30	1	HDEF	
CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(OCc2ccc(Cl)cc2)cc1	29128181	WUDIIDPVRNKUNH-INIZCTEOSA-N	414.867	1.551	30	1	HDEF	
COCCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(C#N)cc1	82154564	CMECIAPQFAKFAK-UHFFFAOYSA-N	422.489	1.450	30	1	HDEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2ccc3cnccc3n2)CC1	95591535	ICOCVNNTMRXLFV-LPWQTFTOSA-N	404.474	1.322	30	1	HDEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	95702512	YSSZQGHVSYAIPH-GUXCAODWSA-N	406.548	1.778	30	1	HDEF	
CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC(C)(C)O)cc1)[C@@H]2CO	95874373	CSFNRWVVSOUUGY-QHAWAJNXSA-N	420.575	1.383	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)[C@H](C)CC)C[C@@H](OC(C)=O)/C=C(\CO)C(=O)C[C@@H]12	157046006	LTIMCRDLRYFHGE-NKZZQLJJSA-N	420.458	1.813	30	1	HDEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(OC[C@@H](O)CN3CCOCC3)cc1)C2=O	169348817	LORVZILRIYUQII-DEFALTHMSA-N	424.453	1.474	30	1	HDEF	
COC1=C(OC)C(=O)[C@@]23C(=C1)[C@@H](O)[C@@H](C)[C@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2	238761260	CSENXHQRKPKMRD-SLBUFQDOSA-N	416.426	1.739	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)COC(C)=O)[C@@H]12	13323958	OWLQZICLPSGTPU-WYGRZQGHSA-N	420.458	1.525	30	1	HDEF	
CCOc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1	27521216	ZCXKBVRDIFDNAQ-UDMVXMFTSA-N	411.495	1.778	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CO)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12	238760685	YOXQRQIFAYSGMZ-AMVJFLEGSA-N	408.447	1.215	30	1	HDEF	biogenic
O=S(=O)(c1ccccc1/C=N/O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCO	1772600182	PWSDRHHBVCYJFR-NTZJILMGSA-N	407.536	1.741	30	1	HDEF	
C[C@@](C[C@H]1CC(c2ccc(Br)cc2)=NO1)(C(=O)NO)S(C)(=O)=O	1857571221	WNFNXHZRQVQPET-BXUZGUMPSA-N	405.270	1.641	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H]2O[C@]23C[C@]2(O)OC(=O)C(C)=C2[C@H](OC(=O)C(C)C)[C@@]3(C)[C@@H]1C	2356563407	ARUFRASKALWZFE-WXTGNMOSSA-N	408.447	1.635	30	1	HDEF	
C=C(CC=C[C@](O)(C(=O)O)[C@H](O)[C@H](C)CC)CCC(=O)[C@H]1C(=O)C[C@H](C)OC1=O	2356634802	OFVHHCDOMZQVQV-DPZJPENCSA-N	410.463	1.582	30	1	HDEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H](CCO)CCCC)cc1	85592259	TYYDCWXIABCATP-MRARYGSRSA-N	410.507	1.559	30	1	HDEF	biogenic,in-vitro
O=C(NO)c1cnc(N2C[C@H]3[C@H](NCc4ccc(OC(F)(F)F)cc4)[C@H]3C2)nc1	101927308	ZTDSCTUGPMPDLH-FICVDOATSA-N	409.368	1.719	30	1	HDEF	
COC(=O)[C@@]1(O)/C=C\C[C@H](C)OC(=O)c2c(O)cc(OC)cc2[C@H]2O[C@@H]2C[C@@H]1O	238734763	KFYHMUXHQAGCDJ-VTQWQPDJSA-N	408.403	1.001	30	1	HDEF	
N#Cc1nc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2nc1C#N	586945454	FKVFVZBYAYAKRU-UHFFFAOYSA-N	411.428	1.896	30	1	HDEF	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	1857589596	OWEIWANWIOORGM-XKDCPSQWSA-N	408.491	1.456	30	1	HDEF	
CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@H](O3)[C@](C)(O)C[C@H]2OC(=O)[C@]2(C)CO2)OC1=O	2356432027	NNFGXXPKKNSTHK-OSYWVQGVSA-N	422.430	1.080	30	1	HDEF	
C=CCc1ccc(O[C@@H]2O[C@H]([C@H](O)CCCO)[C@H](O)[C@@H](O)[C@@H]2OCCCCC)cc1	2356540148	NKYGBRVAICAKJL-LDENHOCBSA-N	424.534	1.949	30	1	HDEF	
CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@@H]4[C@@](O)(C=O)C(C(=O)O)=C(C1)[C@@]342	2356873092	ZCYKLJKLQWZOOV-LABXXIHYSA-N	401.507	1.764	30	1	HDEF	
CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@H](N)CCCN=C(N)N	253634121	BIHZDNTYLFSMCY-VGYLUTEMSA-N	401.555	1.604	30	1	HDEF	
C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	2356504002	BRJDKRTYDQZTAY-PGGJRPAISA-N	404.503	1.754	30	1	HDEF	
CN(C)c1ccc(C=c2c(C(F)(F)F)nn3c(=C4C=CC=CC4=O)[nH]nc23)cn1	2356588134	JSNJESKDQCAFFL-UHFFFAOYSA-N	400.364	1.212	30	1	HDEF	
CC[C@]12CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@]34CCN(C(=O)[C@@H]3O[C@@H]31)[C@H]42	2356660807	NCDJGOXCXAXUIG-WZIJRCKWSA-N	412.442	1.673	30	1	HDEF	
C=C(C)[C@@H]1CC(=O)[C@]2(C(=O)OC)[C@H](OC)C(=O)C3=C(C)C[C@@H]4OC(=O)[C@H]([C@H]34)[C@H]2C1	2356790373	FMUPRXNHWDFIHK-AZNWTMRLSA-N	402.443	1.793	30	1	HDEF	
CC(=O)O[C@H]1C(=O)[C@@H](C)[C@](C)(CC[C@H]2CCOC2=O)[C@H]2C[C@@H]3C[C@]4(CO4)[C@]12C(=O)O3	40423595	JBKJIBSAVHHPSZ-NBVVTEIOSA-N	420.458	1.577	30	1	HDEF	
CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccc(C(=O)O)cc1)C(=O)N2	40975291	ZEQXXXUTJHQJPV-UHFFFAOYSA-N	402.432	1.840	30	1	HDEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C	95715206	ZWVQEPOLYSDTGJ-FCEWJHQRSA-N	424.563	1.139	30	1	HDEF	
COc1cccc2c1N1C(=O)C=C3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@@H]5[C@@H]3[C@H]14	238773545	CJXJFPZVDOJEAR-BQMRLHQHSA-N	408.454	1.254	30	1	HDEF	
CCCCCCC1=Cc2c/c(=C3\NN/C(=C4\C=CC=CC4=O)O3)c(=O)oc2=CC1=O	104169828	QALVPQWWFNCZOH-QLBLWQCWSA-N	406.438	1.454	30	3	HDEF	
COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2ccsc2COCCF)n1	34205875	IRCBSPGRCJFYEY-UHFFFAOYSA-N	420.444	1.756	30	1	HDEF	
COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2cscc2COCCF)n1	34205876	WQYGCBNSGRIOEJ-UHFFFAOYSA-N	420.444	1.756	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)C[C@H](OC(C)=O)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	39011107	MFYNTWZAYXDJQB-BWPMLKQTSA-N	410.463	1.881	30	1	HDEF	
O=C1C2=C(C(=O)c3ncccc31)[C@@]1(CS2)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	45498249	FFOLIJUFOTVDCR-LJQANCHMSA-N	422.378	1.865	30	1	HDEF	
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(C(=O)O)c(F)c1	84604400	YNMRNOCEHMWTBW-HNNXBMFYSA-N	416.409	1.547	30	1	HDEF	
CNC[C@H](Nc1ncnc2c1=C[C@H](c1ccc(C#N)cc1)CC=2C(N)=O)c1ccccc1	167079013	SKNOUMVTNJSHIO-KNQAVFIVSA-N	424.508	1.325	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)CO3	238764767	SNTDNZRVQKXHKU-VNQLZFOVSA-N	406.431	1.375	30	1	HDEF	
N#CC[C@]1(c2cc3cccnc3s2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963200477	DRIGVXVFKZTKQE-GXZWQRSESA-N	418.482	1.935	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]23O[C@@H]2C[C@H](OC(C)=O)[C@@H](C)[C@]13C	2356539653	VKQWUKUZWDUHDH-SONVFANPSA-N	406.431	1.555	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356603692	LSZDMOGZSUTSKJ-FYQPLNBISA-N	420.458	1.525	30	1	HDEF	
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)CCc1ccccc1	61902189	ZFGMUUOLGFAMHW-NRFANRHFSA-N	411.483	1.987	30	3	HDEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)C(C)C	142166460	SHNSHYVHMNBKIL-UHFFFAOYSA-N	415.519	1.875	30	1	HDEF	
COc1ccc2c(c1O)N(C(C)=O)[C@@H]1C[C@H]3CCN(C)CC[C@@]21C(=O)[C@]31O[C@H]1C	169638221	PCKNNBQTKQWZDD-FJAUPNPCSA-N	400.475	1.846	30	1	HDEF	
CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1	238742945	ICJJPTZLMALYBH-ZUQDHHQASA-N	412.438	1.862	30	1	HDEF	in-vitro
CCC/N=C1/N(C)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12	104188775	ZUUJUCYPNKTOTL-QDYOGBJSSA-N	412.490	1.115	30	3	HDEF	
CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@@H]23)cc1	95795607	ZQFRQLIUSFSJPL-FIXSFTCYSA-N	417.509	1.411	30	1	HDEF	
C=CCOc1cccc([C@@H](C)CS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1	96172710	RYKXFPVGZXVTMJ-INIZCTEOSA-N	422.503	1.684	30	1	HDEF	
CC(C)C[C@@H](C(=O)N[C@@H](C(=O)OC1CCCC1)c1ccccc1)[C@@H](O)C(=O)NO	169294127	FWFGIHPGRQZWIW-KZNAEPCWSA-N	406.479	1.858	30	1	HDEF	
COc1ccc2c(c1O)N(C(C)=O)[C@@H]1C[C@H]3CCN(C)CC[C@]21C(=O)[C@@]31O[C@@H]1C	2356424458	PCKNNBQTKQWZDD-SMUXNFLNSA-N	400.475	1.846	30	1	HDEF	
CC=C1C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356516493	ZOIAVVNLMDKOIV-QKAVXHIFSA-N	407.463	1.580	30	1	HDEF	
C=C(C)[C@@H]1CC(=O)[C@]2(C(=O)OC)[C@H](OC)C(=O)C3=C(C)C[C@@H]4OC(=O)[C@@H]([C@@H]2C1)[C@H]34	2356790375	FMUPRXNHWDFIHK-NCUYRVLFSA-N	402.443	1.793	30	1	HDEF	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	4877418	URGUBECARCAPRI-UYWODMNRSA-N	417.458	1.513	30	1	HDEF	
NC(N)=NC(=O)c1ccc(N2CC[C@@H](NC(=O)c3ccc[nH]3)C2)c(C(F)(F)F)c1	95557363	TVJJGKPQMUFNJJ-LLVKDONJSA-N	408.384	1.456	30	1	HDEF	
Cc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)ccc2c1O/C(=C/c1ccc(O)cc1)C2=O	139371254	QAHBZNNBXKMITG-WVCZBPMQSA-N	414.410	1.523	30	1	HDEF	
N=C(N)NS(=O)(=O)c1ccc(N/C=C\C(=O)c2cc3ccccc3oc2=O)cc1	1772586514	WHKFRZFGDHEMLU-KTKRTIGZSA-N	412.427	1.773	30	1	HDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@H](C)[C@@]2(O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2	2356470091	NGTWBDRDYZFHJM-FSKQDFAOSA-N	422.430	1.045	30	1	HDEF	
CN(C)C(=S)N/N=C(C(=N/NC(=S)N(C)C)\c1ccccn1)/c1ccccn1	1653431	XXGSUIGACAMZIQ-BMJUYKDLSA-N	414.564	1.457	30	1	HDEF	
CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@@H]23)cc1	95795600	ZQFRQLIUSFSJPL-WMTXJRDZSA-N	417.509	1.411	30	1	HDEF	
C=C[C@@]1(C)[C@H](C(=C)CO)[C@H]2OC(=O)C(=C)[C@@H]2C[C@H]1OC(=O)C(=C)[C@@H](O)COC(C)=O	95911948	KYUNHTGKGDKBKQ-MPINGQCISA-N	420.458	1.237	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@@H]12)C[C@H]3OC(C)=O	257414190	FFEWGNMVSRKASV-LBVFAXFUSA-N	408.447	1.801	30	1	HDEF	
N#Cc1ccc(N(C[C@H]2CCc3cc(OS(N)(=O)=O)ccc3C2)n2cnnc2)cc1	473135482	ILDRPLIIWNNAIA-INIZCTEOSA-N	424.486	1.807	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@]12O	2356496820	OZRDSBAJYKLXCX-ZAFLXNAQSA-N	420.458	1.906	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](OC(C)=O)C(CO)=C[C@H]2OC(=O)C(=C)[C@H]21	2356673648	SMJYDOJVRWBLPE-VCIRBXAFSA-N	406.431	1.374	30	1	HDEF	
CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@H]1N[C@H]12	53074079	IIRVNIYHMOQXIF-ZWLDXRSHSA-N	400.395	1.111	30	1	HDEF	
Cn1c(=O)c2c(cc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2C#N)n(C)c1=O	72104706	MXRXLBDXLGOZNC-MRXNPFEDSA-N	410.453	1.025	30	1	HDEF	
CN(CCC#N)c1ccc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963210257	ZDUWKVIXIYTADF-CMKODMSKSA-N	404.474	1.607	30	1	HDEF	
C=CCCC(=O)NC(=N)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O	1772633192	IGVNMCGJHAQFIG-LZLYRXPVSA-N	408.499	1.455	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(C[C@H](OC(=O)C(=CC)COC(C)=O)[C@H]12)O3	2356588319	PVBVYSOUXOHMEA-CBJMIOPYSA-N	418.442	1.889	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C=C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C=C(C)COC(C)=O)[C@H]12	2356639280	KNPLDBVAZDMGMU-IZOULJEYSA-N	418.442	1.542	30	1	HDEF	
C=CCCCCCCCCC(=O)NCCOC(=O)C[C@@H](C(=O)O)S(=O)(=O)O	5157641	LQBCFBVZKXBOIE-AWEZNQCLSA-N	407.485	1.684	30	1	HDEF	
COc1ccccc1N1CCN(S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)CC1	34270933	ZGAUTSMGIROLQJ-MDZDMXLPSA-N	417.487	1.725	30	1	HDEF	
CC(=O)[C@](C)(O)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(C(C)=O)[C@H]12	40866003	ZPHPEKHFBAXIMQ-ZETURPHTSA-N	418.442	1.241	30	1	HDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@](C)(N)/C(=N/OC)C3)c(F)c21	71280867	YODODDMVWVXICA-QMFLXTPQSA-N	408.405	1.928	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](CO)C(=O)C[C@@H](OC)[C@@](C)(OC)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	85967180	LOQBOYSPYWSYGO-YXDHMODBSA-N	424.490	1.744	30	1	HDEF	in-man
COCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	95874279	PUWOUSAKVYRTJC-OYRHQHFDSA-N	419.525	1.879	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(CO)/C=C\[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	195460453	FHAOJCKOQIDTRQ-GUPOFZOPSA-N	418.442	1.542	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C(COC(C)=O)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	238741210	QJWIYDRMCKAHEA-PZKFODMGSA-N	418.442	1.137	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2CC(C)=CCC(=O)[C@](C)(O)[C@@H]1OC(C)=O	2356488954	FCYRUIVZYHKCPI-RWBBEJTFSA-N	406.431	1.564	30	1	HDEF	
O=C(O)[C@@H]1Cc2cccc3c2N1C(=O)[C@H](NC(=O)C1(S)Cc2ccccc2C1)CC3	26725145	HGYGLTSWQBVWFB-MSOLQXFVSA-N	422.506	1.927	30	1	HDEF	
CCC[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2	95854503	PBIXTJZYRWTNDF-WQDJSCAQSA-N	403.523	1.376	30	1	HDEF	
CC1(C)OB(c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C	170066146	BFGGBMLQRBHNKF-UHFFFAOYSA-N	416.308	1.563	30	1	HDEF	
CC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@@H](C)C(=O)C=C[C@@]12C	2356381810	AFOJSGQJHJLSLV-NUSTVMMLSA-N	404.459	1.870	30	1	HDEF	
CC(=O)Nc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3[C@@H]2C#N)cc1	61942510	XQVKBJPSYGPTCT-IBGZPJMESA-N	408.443	1.995	30	3	HDEF	
N[C@@H](CS)C(=O)Nc1ccc(NC(=O)CCC(=O)O)c(C(=O)c2ccccc2)c1	13863773	WRPGTEHOQWGUNC-HNNXBMFYSA-N	415.471	1.917	30	1	HDEF	
CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccc(F)cc12)C(=O)N[C@H](C=O)CC(=O)O	58582681	VGFJRCPXGNOGEI-HOTGVXAUSA-N	419.453	1.786	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	95797829	XBXYEYIPSWSCAZ-QKNQBKEWSA-N	402.516	1.159	30	1	HDEF	
O=C(NO)[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	101972930	ITZCBFMTXHYHNQ-SFHVURJKSA-N	411.458	1.424	30	1	HDEF	
CCO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@H]1CN	217114778	KOBADWSPGIBBLM-ZCVISSHFSA-N	420.416	1.909	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\COC(=O)[C@H](C)[C@H](C)O)C[C@H](OC(C)=O)[C@@H]12	238740798	QBXHZJQRALHGNV-WOQJDRDOSA-N	422.474	1.605	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@H]12)O3	257481422	MEJPFLKDAHVOFR-CTTVUCTRSA-N	408.447	1.167	30	1	HDEF	endogenous,in-man
CCCCCC[C@@H]1O[C@@]23CC[C@H](O)[C@]4(O)OC5=C(C(=O)[C@H](O)CC5)[C@@H](C[C@H]1O2)[C@@H]34	2356681174	KBMYUOJGZWMLOK-LFWORZSKSA-N	408.491	1.925	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H](O)C(=C)C[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@H]12	2356781395	BBZQRHIYUIVXFF-BXGXRFPOSA-N	422.474	1.746	30	1	HDEF	
CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@@H](CC1(C)C)[C@@H](O)[C@@]13O[C@@H]1[C@@H](O)[C@@]1(CO1)[C@@]23C	14970424	TUOPMMVYGZYWAF-BHEWAENDSA-N	424.534	1.554	30	1	HDEF	
COc1cc(OC)cc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)c1	43023408	IXMYURGAKWCXHH-OAHLLOKOSA-N	401.467	1.050	30	1	HDEF	
COCCCNC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(C#N)cc1	82154650	NLEMSRDLGVSGNN-QGZVFWFLSA-N	422.489	1.483	30	1	HDEF	
C[C@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccncc4)CCCCN3[C@H]2CO)cc1	95875016	XLQHVCDYKWBXSI-QODFHFCMSA-N	419.525	1.879	30	1	HDEF	
CO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@H]1N	299832958	XONYOAPMOHFAKW-UFLJFAPMSA-N	406.389	1.662	30	1	HDEF	
CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@H](C)C[C@@H]2OC(=O)[C@]2(C)CO2)OC1=O	2356621743	ORXXRLWNQGSINF-YGYVELGJSA-N	422.430	1.285	30	1	HDEF	
CN1CN(C)C([S@](C)=O)=C1C(=O)c1nc(C(=O)O)cc2c1[nH]c1ccc(O)cc12	2356828380	IGALDDFJFUXPNA-LJAQVGFWSA-N	414.443	1.685	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])/C(O)=N/S(=O)(=O)c1ccccc1	26383743	MZQWLMIKEBSAEU-GFCCVEGCSA-N	422.419	1.594	30	1	HDEF	
COC1=C(CC[C@@H]2CC(=O)c3c(O)cc(O)c(Cl)c3C2)C(=O)C(NC=O)=CC1=O	49679992	SUEGHYIIRWDVNT-VIFPVBQESA-N	419.817	1.959	30	1	HDEF	
N#Cc1c[nH]c(C(=O)Nc2ccc(CCS(=O)(=O)NN)cc2C2=CCCCC2)n1	103287080	PRRWUAMNQXQYPH-UHFFFAOYSA-N	414.491	1.827	30	1	HDEF	
CC[C@H](C(=O)NO)[C@@H](CO)Cc1c[n+](Cc2ccc(Br)cc2)cn1C	169339300	FERDEYGFGWQJRM-PBHICJAKSA-O	411.320	1.806	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]3(C)[C@H](OC(C)=O)[C@@H]12	2356337533	ZXJZGYQBAFUERW-NBASUESOSA-N	408.447	1.945	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@H]12	2356466337	BGNYEVHTEQZTRS-PYUNZZMJSA-N	408.447	1.500	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(COC(C)=O)O[C@@H]2CCC(CO)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356656058	OYWLTVRYTDIQRM-AAWZQNATSA-N	406.431	1.375	30	1	HDEF	
COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NO)cc1	10450308	HLJHTDAQDAFOFS-GFCCVEGCSA-N	409.420	1.688	30	1	HDEF	
CCOCC[C@]1(Oc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O	101035021	OFXJMYWLEABUGO-PGRDOPGGSA-N	423.425	1.448	30	1	HDEF	
COc1ccc2c(c1)[C@@]13CCN(C)C[C@@]45O[C@H]4CO[C@H]4CC(=O)N2[C@H]1[C@H]4[C@H]5CC3=O	238746003	NLKBFRHZXRCIQI-HWWZKSGHSA-N	410.470	1.129	30	1	HDEF	
C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H](CCO)CCCC)cc1	2356414870	TYYDCWXIABCATP-FKOZLKKJSA-N	410.507	1.559	30	1	HDEF	
CCC[C@H](C)C=CC(=O)[C@](C)(O)CC[C@H](O)[C@](C)(O)[C@H](O)C[C@@H](O)[C@](C)(O)CC	2356516282	ROJKRLZBQTVDQH-FZNNMYATSA-N	418.571	1.464	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)[C@](O)(CO)[C@@H](C)S)[C@H]12	2356597139	VLJMGJBBVNUYSJ-KCWUNFHDSA-N	412.504	1.085	30	1	HDEF	
Cc1nc2ccccn2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1	29127202	YXKKEOGFLPKGED-ZWKOTPCHSA-N	408.458	1.874	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C=C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@@H]12	2356374767	FHAOJCKOQIDTRQ-NOYKIMNZSA-N	418.442	1.542	30	1	HDEF	
C=CCN(C)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(N(C)C)cc3)S[C@H]12	2356818481	DUHBZDYLVBLODC-RSJGLCBASA-N	404.536	1.391	30	1	HDEF	
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@@H](CF)O3)no1	219516362	WPEZZUZDEFULSE-SPLOXXLWSA-N	410.405	1.935	30	1	HDEF	
CS(=O)(=O)CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587896641	SOGFAZNZDKNQAV-UHFFFAOYSA-N	414.314	1.945	30	1	HDEF	
O=C(NO)c1cccc(-c2cn([C@H]3C[C@@H](CO)N(CCc4ccccc4)C3)nn2)c1	653721479	LIMXAXNNYRTMIA-PMACEKPBSA-N	407.474	1.915	30	1	HDEF	
C[C@@H]1CCC[C@H](O)[C@]2(O)C(=O)C=C[C@H]3OC(C=CC=CC=CC(=O)O)=C(C(=O)O1)[C@@H]32	2356436357	JKARFACNOWLYIZ-CGFQQWMKSA-N	416.426	1.355	30	1	HDEF	
C[C@H](CS)C(=O)N1C[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C[C@H]1C(=O)O	26642975	BVEZVWDJQNJONB-MIGQKNRLSA-N	410.561	1.511	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\CO)[C@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)[C@H](C)CC)[C@H]12	136618955	YZCAXCLLBWHFLS-HGYYUUBESA-N	422.474	1.603	30	1	HDEF	
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@H](O)CO3)no1	219479527	AWFVHVCDZZHDQC-ZUOKHONESA-N	411.439	1.890	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	95898575	OISGRMDYSXSLAB-NVRFMJDISA-N	415.490	1.822	30	1	HDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	238762225	WTUVNSMRGWZWER-SXUUSABNSA-N	422.474	1.485	30	1	HDEF	
CCOC(=O)c1nn(C(=O)c2c(Br)c(C)nn2C)c(OCC)c1C#N	587876862	VKTPMTLXQHYDBS-UHFFFAOYSA-N	410.228	1.823	30	1	HDEF	
C=C1[C@H]2C[C@@H]3O[C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]1OC(C)=O)[C@H]3[C@]54C=O	2356416913	JXRIWSKKASMDPB-VPDYYXHQSA-N	404.459	1.765	30	1	HDEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95797776	DXYARNFQKKINBF-QZNHQXDQSA-N	408.498	1.372	30	1	HDEF	
CNC[C@@H]1C=CN2C[C@@]13[C@H]1CC4=C(C(=O)O)[C@@H](O)C[C@]43[C@H](C)C[C@H]1C#CC/N=C\2NC	103524801	ATVBHURSEZASLH-HEGNCMOMSA-N	424.545	1.038	30	1	HDEF	biogenic,in-vitro
COCCNC(=O)CC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1	149473512	MURCCNXHADPEQR-UHFFFAOYSA-N	408.506	1.531	30	1	HDEF	
CC=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@@H]3OC(=O)[C@]1(C)[C@H]32	2356502011	UFJYTRFGWIFIBR-SAGMEGEUSA-N	418.442	1.723	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C=CC(=O)O)=CC2=CC(=O)[C@]1(C)O	2356719472	ZDFHVFVPRFCIRZ-MMACOIQUSA-N	416.382	1.363	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	5492628	YZCAXCLLBWHFLS-FNEYQQMUSA-N	422.474	1.603	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C(=O)[C@@H]2O[C@H]3C=C(C)C(=O)C[C@]3(COC(C)=O)[C@]1(C)[C@@]21CO1	169366903	BSXMZJFQPNFQQS-KABBOMMNSA-N	404.415	1.068	30	1	HDEF	
NC(N)=NC(=O)c1ccc(N2CCN(C(=O)c3ccc[nH]3)CC2)c(C(F)(F)F)c1	33999019	SRRHGTUDJFMQIV-UHFFFAOYSA-N	408.384	1.410	30	1	HDEF	in-man
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3CC[C@@H]12	34148724	OSKSRZJTOIVWJT-HHLLVUEASA-N	416.518	1.858	30	1	HDEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C	95711740	YILDFJGHILQKJK-MBOZVWFJSA-N	415.534	1.520	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(CO)/C=C\[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	102935824	FHAOJCKOQIDTRQ-YCLWFEEGSA-N	418.442	1.542	30	1	HDEF	
COc1cc2c(c(OC)c1OC)C1=C[C@@H]3O[C@]3(OC)C(=O)C=C1[C@@H](NC(C)=O)CC2	238784340	RPRGHOOQTQGQLG-LZFQIVBZSA-N	415.442	1.797	30	1	HDEF	
CSc1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1	586940360	NQBQEVMCIJHBMM-UHFFFAOYSA-N	415.500	1.751	30	1	HDEF	
C=C(C(=O)O[C@@H]1CC(C)=CCCC(COC(C)=O)=C[C@@H]2OC(=O)C(=C)[C@@H]21)[C@H](O)CO	2356444469	WRINAAVIHYRMOF-YSTOQKLRSA-N	420.458	1.525	30	1	HDEF	
CC(C=C[C@]1(O)C(C)=CC(=O)C[C@@]1(C)CO)=CC(=O)OC(C)(CC(=O)O)CC(=O)O	2356474718	CGWYBLKDTBVKHM-FPOVZHCZSA-N	424.446	1.389	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	27553515	MXKRWMBZSAHKRV-LLVKDONJSA-N	424.391	1.588	30	1	HDEF	
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/CO)CO)[C@H]12	137190978	XYPJAWWDSQFSQA-NZRYDAKTSA-N	420.458	1.525	30	1	HDEF	
O=C1C(C2=N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)=C(O)c2ccccc21	169301249	OUOKVJSVEGTKTA-CKEIUWERSA-N	402.362	1.866	30	1	HDEF	
COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(C#N)nc32)cc1OC	653905742	KEQVBEZXUNIPEZ-UHFFFAOYSA-N	423.477	1.757	30	1	HDEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](OC(C)=O)C[C@]57[C@H]2[C@H](O)[C@@H]1[C@H](OC(C)=O)[C@@H]3[C@H]7N4C6	2356408161	WNZAQACNVGQHRH-HAWNAFPWSA-N	413.514	1.906	30	1	HDEF	
CCCCCCC1=Cc2c/c(=C3/NN/C(=C4/C=CC=CC4=O)O3)c(=O)oc2=CC1=O	4337900	QALVPQWWFNCZOH-LPFJTETCSA-N	406.438	1.454	30	1	HDEF	
CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(C[C@](OC)(C(=O)c3ccccc3)NC2=O)O1	40951738	KJSZCAWSTRZRHK-MBHZPIQASA-N	415.442	1.032	30	1	HDEF	
COC(=O)CN/C=C1\C(=O)CC[C@]2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O	66066022	KYJACYRUGWRTAE-PZVJUEDKSA-N	421.405	1.897	30	1	HDEF	
CC(/C=C\C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	195449013	URGUBECARCAPRI-XMFXOJJUSA-N	417.458	1.513	30	1	HDEF	
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@H](O)CO3)no1	219518887	AWFVHVCDZZHDQC-RNODOKPDSA-N	411.439	1.890	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	238775156	COBQTOZVOKAIHU-BCYVFDFYSA-N	418.442	1.231	30	1	HDEF	
OC[C@H](O)[C@H](O)[C@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	253693567	XGYBQJZHEADNIN-CROXQLKHSA-N	410.229	1.102	30	1	HDEF	
CC(=O)O[C@@H]1[C@@H]2C(=CO[C@@H]3C=C(C)C(=O)O3)C(=O)O[C@@H]2[C@]23O[C@@]12CCCC3(C)C	2356744798	JMOKGABSEPTJPV-ZSZDTEDMSA-N	404.415	1.921	30	1	HDEF	
C=C1C(=O)[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H]1O[C@@]12C	2356783686	LWZIBQYIQKTBQF-ACCIKDMRSA-N	416.426	1.438	30	1	HDEF	
O=C(CCCCCNC(=O)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)NO	49035860	DEBSYXDRVTXVMW-UHFFFAOYSA-N	407.427	1.700	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]ccc4c3)NC(=O)NC1=O)C2	64573408	JVSTYSFDPAVLLJ-HSZRJFAPSA-N	414.421	1.762	30	1	HDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@@]12CCC[C@]4(C)[C@@H](O)O[C@@H]1O[C@@H]3C[C@H]42	255204388	CULNALOINGECFQ-QNQFCZLFSA-N	404.459	1.310	30	1	HDEF	
N#Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCSC3)CC2)c1	261137324	MJHMLQMSLLYYIV-ZOBUZTSGSA-N	408.549	1.256	30	1	HDEF	
CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2nc(C#N)c(C#N)nc2[nH]1	586935887	JOAXGTZQUGEYHP-LBPRGKRZSA-N	413.488	1.869	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@](C)(OC(C)=O)C(=O)C=C[C@@H](C)[C@H]2O	2356592876	NROPEXBVWKMTHZ-HFKPWDGOSA-N	420.458	1.810	30	1	HDEF	
COc1cc(C)c(C(=O)O[C@H]2CC3=C(COC(C=CCO)=C3)C(=O)[C@@]2(C)O)c(O)c1	2356651100	BZFOKKQJMFIXDI-AVRDEDQJSA-N	416.426	1.718	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	40499150	OHCQJHSOBUTRHG-HKXKVGDXSA-N	410.507	1.520	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@](C)(O)C(=O)CC=C(C)C[C@H]2OC(=O)C(=C)[C@H]21	2356488953	FCYRUIVZYHKCPI-QVWLALMTSA-N	406.431	1.564	30	1	HDEF	
O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)COc2ccccc21	29484320	YQDOHAUNEYURLH-YOEHRIQHSA-N	400.456	1.523	30	1	HDEF	
C=C1[C@H](O)[C@@]23C[C@@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)[C@@H](C=O)C(C)(C)CC[C@H]1OC3=O	2356680051	SDGHSGBMLDNKAV-WHDHUZAQSA-N	406.475	1.401	30	1	HDEF	
CC(=C[C@H](C)O)[C@H](O)[C@H](C)C=CC=CCC[C@H](O)CC1=C(C)C(=O)[C@](O)([C@@H](C)O)O1	2356791802	IYUCCYFQZJWTHD-JXMUPWGXSA-N	424.534	1.897	30	1	HDEF	
Nc1nc(C#CCCCC2CCCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49032000	ULQCKSPKFVTUII-UTQVJTIVSA-N	415.494	1.122	30	1	HDEF	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2nc(C#N)c(C#N)nc2[nH]1	586935885	JOAXGTZQUGEYHP-GFCCVEGCSA-N	413.488	1.869	30	1	HDEF	
CN=c1[nH]c(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1-c1ccnn1C	1857564843	FAPFURFWEKDCEB-AWEZNQCLSA-N	405.466	1.482	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]12CO[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	2356390385	AFHCYPUZVBANMB-WXPHRFIUSA-N	404.459	1.766	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12	2356448582	HXRGCHCPNUEBPG-QUGUMVHCSA-N	422.474	1.890	30	1	HDEF	
C=CC1=C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356554159	LIEIOJNANXUNDT-QKAVXHIFSA-N	405.447	1.356	30	1	HDEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1	95589000	BEIBFMIXBXIWQQ-AESZEHBQSA-N	421.423	1.793	30	1	HDEF	
C=CCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1	103255468	GEHXBJNYFJZDIS-DAXOMENPSA-N	401.410	1.594	30	1	HDEF	
COc1ccc(CN2C(=NCC(C)C)S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@@H](O)[C@@H]32)cc1	2356824972	HAHKEWLBPBRSNO-DISONHOPSA-N	407.536	1.220	30	1	HDEF	
COCCN1C=C2C(=O)[C@](C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1	13817101	FFURLHLPJRTSAW-OAQYLSRUSA-N	403.431	1.460	30	3	HDEF	
CN[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC/C1=N\OC	28708592	YNNXAZSZSBFMGS-QKIXXSFTSA-N	403.414	1.369	30	1	HDEF	
CN(C)C/C=C/C(=O)N1CC[C@H](n2nc(C#Cc3cccnc3)c3c(N)ncnc32)C1	222800277	RSKJKOCCSDYJNM-YXMMZVCTSA-N	416.489	1.095	30	1	HDEF	
CN=c1[nH]c(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)c2)ncc1-c1cnn(C)c1	1857546206	USTCXSWOJWMVSV-CYBMUJFWSA-N	407.482	1.680	30	1	HDEF	
CCCCCC[C@@H]1O[C@@]23CC[C@H](O)[C@]4(O)OC5=C(C(=O)[C@H](O)CC5)[C@@H](C[C@H]1O2)[C@H]34	2356681173	KBMYUOJGZWMLOK-FJVPKNSNSA-N	408.491	1.925	30	1	HDEF	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C1=C(N2)c2ccccc2C1=O	6505114	QWFNJIOUHDTJIS-HNNXBMFYSA-N	403.394	1.660	30	1	HDEF	
CC(=O)Nc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1	28567821	WWUBOZDLXLILNX-BHYGNILZSA-N	424.498	1.128	30	1	HDEF	
CCCC[S@@](=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	29339058	ZSDIUQQGMMZSGL-RMZHCJHVSA-N	404.569	1.740	30	1	HDEF	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCC#N)cc2)CC1	84671736	HVARXMDKPSLAGX-UHFFFAOYSA-N	408.480	1.181	30	1	HDEF	
CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@H]1N	299824863	IDQDTHZXYKUCQC-VDVUUWTPSA-N	407.377	1.057	30	1	HDEF	
N#Cc1cc(N2CC[C@@H](Oc3ccc(OCC4CC4)nc3)C2=O)cnc1N1CC(O)C1	1857589762	OTBCPISSYHSVIX-LJQANCHMSA-N	421.457	1.502	30	1	HDEF	
CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@]2(O)CO1	2356719036	MZHBZSGFVGKNQP-SFTDATJTSA-N	400.383	1.621	30	1	HDEF	
CN1CCC(C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC1	28817645	XXUDZJPOISUMDL-LJQANCHMSA-N	404.555	1.926	30	1	HDEF	
CN(C)C(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2	219425194	JCPXVYDLYCGCMT-UHFFFAOYSA-N	400.410	1.005	30	1	HDEF	
C=C(C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21)[C@H](O)COC(C)=O	2356535972	CWWRPXCOCWBKLA-YSTOQKLRSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356603693	LSZDMOGZSUTSKJ-YSTOQKLRSA-N	420.458	1.525	30	1	HDEF	
CCOC(=O)c1cnc2[nH]nc(-c3cccc(C#N)c3)c2c1N1CCO[C@H](CN)C1	82155048	XEAFNJRJCDEJPR-OAHLLOKOSA-N	406.446	1.837	30	1	HDEF	in-vitro
CC1(C)OB(c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C	170066187	WFQPSZZETFJVHV-UHFFFAOYSA-N	402.281	1.886	30	1	HDEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)C	95712435	CDFLZEIXHHMZCJ-LZJOCLMNSA-N	408.502	1.658	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO	95797832	XBXYEYIPSWSCAZ-DYXWJJEUSA-N	402.516	1.159	30	1	HDEF	
C=C1[C@H](O)CC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3OC(C)=O)C[C@@H]12	2356437518	VVVNXSUSPGKXID-CUQMOQMHSA-N	412.523	1.925	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@H]12)C[C@@H]1O[C@@]13C	2356613764	YBUYFISGJBZVBT-FZIIEHQJSA-N	418.442	1.613	30	1	HDEF	
CC(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@]3(C)C[C@](O)(c4ccoc4)O[C@@]31CCC(=O)[C@]21CO1	14773510	XCJRUBKUKRCPBT-FINMLKEYSA-N	420.458	1.672	30	1	HDEF	biogenic,in-vitro
C=C(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(F)(F)F	40567959	KJBWBWGSXXNUKD-CHWSQXEVSA-N	404.410	1.722	30	1	HDEF	
COc1ccc(S(=O)(=O)N2CCc3cc(O)c(OC)cc3[C@@H]2C(=O)NO)cc1	13588276	AYFCYVLVRYQGME-QGZVFWFLSA-N	408.432	1.203	30	1	HDEF	in-vivo
C/C(=N/NC(=N)N)c1cc(OCC(=O)Nc2ccccc2)cc(/C(C)=N\NC(=N)N)c1	66258670	HCFZYYQDUFBMOR-KTDSDSLMSA-N	423.481	1.118	30	1	HDEF	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)Nn1c(S)nc2ccccc2c1=O	102952378	XHARTLMKCFPBFS-UHFFFAOYSA-N	410.371	1.174	30	1	HDEF	
C#CCNC(=O)C[C@@H]1C[C@@](CCC(=O)OCC)(C(=O)OCC)C2=CCCCN2C1=O	203469087	RSMXNHRKQWVKOV-OPAMFIHVSA-N	418.490	1.545	30	3	HDEF	
COC1=C(C/C=C2/CCc3c(Cl)c(O)cc(O)c3C2=O)C(=O)C(NC=O)=CC1=O	49679517	ZKGKDEWJJHLWJD-OQFOIZHKSA-N	417.801	1.879	30	1	HDEF	
CC1=C(CCC(=O)OCO/[N+]([O-])=N/N2CCOCC2)C(=O)c2c(O)cccc2C1=O	1857747221	AMBWPHXAENJGLA-LSDHQDQOSA-N	419.390	1.510	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(=CCO)OC(C)=O)[C@H]12	2356419941	KFCKDZJAJBJSKU-LULLPPNCSA-N	406.431	1.483	30	1	HDEF	
CNC(=O)C[C@H](S)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC	11688434	MEBJQNPIWKXMKN-SQNIBIBYSA-N	423.579	1.565	30	1	HDEF	
C/C(=N\OCCNC(N)=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	96170342	YXLHJMBGSRZXID-RPPGKUMJSA-N	405.422	1.227	30	1	HDEF	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	195307594	URGUBECARCAPRI-VUWBCORRSA-N	417.458	1.513	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	4098085	ZFUOPNBNUOUKMM-NDSOHZTDSA-N	420.458	1.524	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)C[C@]1(CO1)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]21O	31970673	RGPNOZYPJYBPCP-XIZMLYTCSA-N	418.442	1.374	30	1	HDEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C#N)CCS(C)(=O)=O	82065119	AAUDPSLQRRQODF-SJORKVTESA-N	409.508	1.771	30	1	HDEF	
N#Cc1ccc(-c2ccc3c(n2)C(=O)N(C/C(O)=N/CCN2CCOCC2)C3)cc1	82083490	JPVPJMRDEIXRNK-UHFFFAOYSA-N	405.458	1.865	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	95898546	HLSMAPUQSFTYPM-RGIVZKHGSA-N	415.490	1.822	30	1	HDEF	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	169332776	UFUJVDBLKWSXDI-XTHUUODCSA-N	423.513	1.554	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)[C@](O)(CO)[C@H](C)S)[C@@H]12	238733818	VLJMGJBBVNUYSJ-YKNBGPBUSA-N	412.504	1.085	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@H](OC(C)=O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	238738220	VNLQAVAJZIGXMH-XRNGNQAJSA-N	418.442	1.231	30	1	HDEF	
CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)o1	586923841	XYPCUHGNIVZMHJ-UHFFFAOYSA-N	420.414	1.683	30	1	HDEF	
N#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1O[C@H]1CCOC1	1772571202	JDSIDNMVOWOKBD-INIZCTEOSA-N	423.429	1.805	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@H]1[C@@H](O)[C@@]3(O)OC2	2356729891	QJZVMTCAPKYCHJ-BBSHLRFMSA-N	420.502	1.337	30	1	HDEF	
CCCCS(=O)(=O)/C=C(\C)C[C@@H]1OC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	29336561	FNLZYKUJCRAPQF-DMQYBMFMSA-N	420.568	1.406	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	95898571	OISGRMDYSXSLAB-YDGZCJQPSA-N	415.490	1.822	30	1	HDEF	
C=CC(=O)N1CC(Cn2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1	222804062	NLNSWQPNSJQAHU-UHFFFAOYSA-N	418.457	1.470	30	1	HDEF	
C(=N/NC1=NCCN1)\C1c2ccccc2C(/C=N/NC2=NCCN2)c2ccccc21	6117150	IQYOWMGYNNQEBG-OCHFTUDZSA-N	400.490	1.333	30	1	HDEF	
CCOCC[C@]1(Oc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O	101035024	OFXJMYWLEABUGO-XMSQKQJNSA-N	423.425	1.448	30	1	HDEF	
Cc1ncnc(-c2ccc(C(=O)N3C[C@H](O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1	148874989	CAZSFPXTODYNIQ-INIZCTEOSA-N	419.416	1.716	30	1	HDEF	
CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@@H](N)CCCN=C(N)N	169302227	BIHZDNTYLFSMCY-TXXUCJGISA-N	401.555	1.604	30	1	HDEF	
O=C(c1cnccn1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95797092	VCUIMTGMOAETOU-ONTIZHBOSA-N	402.454	1.049	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@H](C[C@H]2O)[C@@H](OC(=O)/C(C)=C\C)C[C@H]1O	238738332	KFWOFWGINGAOHD-KVDNEKLWSA-N	408.447	1.046	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@@]3(C)[C@H](O)C/C=C(\C)C(N)=O)C1=O	83923310	GBBLKHXBUPVKJV-BNUTYJMASA-N	415.442	1.913	30	1	HDEF	in-vitro
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(C)=O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@@H](OC(C)=O)[C@H]1[C@@H](O)[C@@H]73	255277275	WNZAQACNVGQHRH-ASPBODHBSA-N	413.514	1.906	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@H]12	299814279	UZTYOOVAPGOQDZ-MQYLOSBVSA-N	420.458	1.762	30	1	HDEF	
CCC(=O)N(O)C[C@H]1CN(c2ccc(N3CCN(C(C)=O)CC3)c(F)c2)C(=O)O1	653779657	HMXJEVWCJBLRNV-OAHLLOKOSA-N	408.430	1.447	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)C(=O)O[C@](C)([C@@H](C)O)[C@@H]1OC(C)=O	2356457991	FTYXTJOWHDCJOE-QHTJZOJRSA-N	422.430	1.146	30	1	HDEF	
CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(C#N)cc3)[nH]c2=O)s1	26577027	JHAXZQDKCAFBCY-WHYMJUELSA-N	424.551	1.308	30	1	HDEF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)O[C@@]2(C)[C@@]2(C)O[C@@]12COC(=O)c1ccccc1	2356330490	KZNPJBMGWZIEBQ-BZUVJJDJSA-N	404.415	1.796	30	1	HDEF	
CC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)[C@H](O)C=C[C@]12C	2356807502	XVBZLQIHTVFDEG-MKTMECNUSA-N	406.475	1.662	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@@]3(C)[C@H](O)C/C=C(\C)C(N)=O)C1=O	83923312	GBBLKHXBUPVKJV-RFZPVSHXSA-N	415.442	1.913	30	1	HDEF	in-vitro
CCCCCCCCc1cc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)on1	96903605	HRPGKQDKHSWMRH-CGTJXYLNSA-N	407.467	1.735	30	1	HDEF	
N#Cc1nc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2nc1C#N	587186284	UKDZYGCWUQRVON-SNVBAGLBSA-N	415.198	1.943	30	1	HDEF	
COc1cc(C)c(C(=O)O[C@H]2CC3=C(COC(C=CCO)=C3)C(=O)[C@]2(C)O)c(O)c1	2356651102	BZFOKKQJMFIXDI-PGRDOPGGSA-N	416.426	1.718	30	1	HDEF	
CO[C@@H]1[C@H](C)O[C@@H]2Oc3cc(C=NO)nc(-c4ccccn4)c3O[C@@]2(OC)[C@H]1O	2356715971	YNXSNSIBBVMOQU-AZLWWZNZSA-N	403.391	1.186	30	1	HDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](OC(C)=O)[C@H](O)C[C@@H]1OC(C)=O	2356792880	GXGMSNSIRDXUBJ-CEGNMAFCSA-N	410.463	1.680	30	1	HDEF	
COC(=O)C1=C(CCO)C2=C3C1=C(O)[C@]1(O)C[C@H]4N(C[C@@H](CCC2=O)[C@@]34C)C[C@H]1C	200110081	OIJWGIZAUOQQJX-VBIFSVJFSA-N	415.486	1.415	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cncc(Cl)c3[nH]2)cc1	586939583	AIFGJSVVOWQONY-UHFFFAOYSA-N	404.839	1.078	30	1	HDEF	
CCC[C@H](C)C=CC(=O)[C@](C)(O)CC[C@H](O)[C@](C)(O)[C@H](O)C[C@H](O)[C@](C)(O)CC	2356516285	ROJKRLZBQTVDQH-VOTCESHMSA-N	418.571	1.464	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H]2O[C@]23C[C@]2(O)OC(=O)C(C)=C2[C@H](OC(=O)C(C)C)[C@@]3(C)[C@H]1C	2356563405	ARUFRASKALWZFE-PSKKTEQSSA-N	408.447	1.635	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	2356729894	QJZVMTCAPKYCHJ-XKJCYLNBSA-N	420.502	1.337	30	1	HDEF	
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@@H](CC(=O)NO)CC(C)C	13776868	GPKYERMOQBHGRC-KDOFPFPSSA-N	402.495	1.841	30	1	HDEF	
COc1ccc(CS(=O)(=O)C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)cc1	82064517	DABXXKUWNOIUOJ-SFHVURJKSA-N	415.471	1.048	30	1	HDEF	
CO[C@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2	95898578	OISGRMDYSXSLAB-QHERXFFYSA-N	415.490	1.822	30	1	HDEF	
CC(=O)Oc1ccccc1C(=O)Nc1c(C#N)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	101733904	NIOGQTFABSSHSP-UHFFFAOYSA-N	400.297	1.434	30	1	HDEF	
C[C@H](O)Cc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1	219324845	CMGDKMRQSURTJI-VPGFFAJUSA-N	412.469	1.021	30	1	HDEF	
Cc1cn2c3c(=O)n(CC#N)c(=O)n(C)c3nc2n1-c1ccccc1OC(F)(F)F	621431879	XJPDTHFYRMVTIK-UHFFFAOYSA-N	418.335	1.869	30	1	HDEF	
CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962763354	KDSZGPGXFVEYNQ-IYOUNJFTSA-N	412.364	1.794	30	1	HDEF	
C[C@@H]1C[C@@H]2O[C@H]2[C@@H]2O[C@@H]2C=C[C@@H](O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	1911572434	JZICSEPIPKWDGA-GWVQUULZSA-N	424.833	1.654	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@@]1(C)[C@@H]2[C@]2(CC[C@H]1OC(=O)C(=CC)COC(C)=O)CO2	2356685852	ICJKWZPWHNFBRJ-VELQECNNSA-N	420.458	1.455	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)[C@@]2(O)C[C@@H](OC(C)=O)[C@@]1(C)O2	2356781227	ATHCECYLBAJRAU-OWVDYMSYSA-N	406.431	1.721	30	1	HDEF	
CC(C)[C@H](CC(=O)NCCc1ccnc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O	58591934	FEADORLLBOLZFS-WMZOPIPTSA-N	413.474	1.714	30	1	HDEF	
CNC(=O)c1ccccc1N/N=C1\C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc21	145319042	LFXFJWRIVJXKJQ-UHFFFAOYSA-N	415.475	1.501	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@H]12)O3	2356434981	MEJPFLKDAHVOFR-LPCQMJKOSA-N	408.447	1.167	30	1	HDEF	
COc1cccc2c1C(=O)[C@]13C=CC4=C(C(=O)[C@H](O)[C@H](C)[C@@H]4OC(C)=O)[C@]1(C3)C2=O	2356781152	IABFCFVKJYQRCS-CEZRIXORSA-N	408.406	1.829	30	1	HDEF	
COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(CCCCO)C=C2C1=O	13817327	XXIWCJHYACCRFZ-JOCHJYFZSA-N	417.458	1.586	30	3	HDEF	
CCOC(=O)C1=NN2C(=O)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]2(C)C1	40584468	YDPJMUNNXAIBGE-KRWDZBQOSA-N	422.319	1.360	30	1	HDEF	
NS(=O)(=O)Oc1ccc(/C=C/C(=O)/C=C/c2ccc(OS(N)(=O)=O)cc2)cc1	40956382	BONRNUYKXDDRGR-FACPPWRESA-N	424.456	1.147	30	1	HDEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)CCS(C)(=O)=O	82065118	AAUDPSLQRRQODF-IRXDYDNUSA-N	409.508	1.771	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(COC(C)=O)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356648236	UELPQYXGRIZTHA-CGSRYZMKSA-N	420.458	1.764	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	156552184	BYUKSWNOQHMDGX-KZHXLZFJSA-N	420.458	1.764	30	1	HDEF	
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@@H](CF)O3)no1	473245217	WPEZZUZDEFULSE-SZNDQCEHSA-N	410.405	1.935	30	1	HDEF	
C#CCNCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)O	61944839	UJVAWJFYSPZHHL-LBPRGKRZSA-N	403.298	1.277	30	3	HDEF	
O=C1C(O)=C(c2c(O)cc(O)c3c2C(=O)C(O)=CC3=O)C(=O)c2c(O)cc(O)cc21	56874909	OOELZGXRYRWDSC-UHFFFAOYSA-N	410.290	1.678	30	1	HDEF	in-vitro
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	101702549	UZTYOOVAPGOQDZ-YEGNDWFDSA-N	420.458	1.762	30	1	HDEF	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(CC(N)=O)C1=O	169700441	JDDZMDIVSDUIPI-WQMGSUCASA-N	420.513	1.417	30	1	HDEF	
CC(C)(O)CNc1nc(C#CCO)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12	199108284	KRTBEZVYGAAVCC-UHFFFAOYSA-N	419.485	1.815	30	1	HDEF	
C#CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1	222819424	SENVOZNIDWYYED-HNNXBMFYSA-N	416.441	1.232	30	1	HDEF	
N#Cc1cc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2cc1C(F)(F)F	586937421	ZVUIJNTWGSSYKW-UHFFFAOYSA-N	423.376	1.884	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)[C@H](C)CC)[C@@H]12	2356438699	PFXSSGQUYSAATP-FVISRICZSA-N	422.474	1.844	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)C[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]3(C)[C@H](OC(C)=O)[C@@H]12	2356459402	KFWOFWGINGAOHD-UAUPAAEHSA-N	408.447	1.046	30	1	HDEF	
C=C[C@]1(C)[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)CO	2356494642	KYUNHTGKGDKBKQ-MRBCGUHKSA-N	420.458	1.237	30	1	HDEF	
NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc12	14960824	SFSCYVUZGPRXIE-CYBMUJFWSA-N	411.871	1.421	30	1	HDEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Nn2c(=O)c(=O)[nH]c3cc(Cl)ccc32)cc1	26579388	PKLZKPVXXIBWLM-UHFFFAOYSA-N	408.823	1.498	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@]2(O)[C@@H](O)C3=C(C)C(=O)O[C@@H]3C[C@H]2[C@]2(C)C(=O)C=CC(C)(C)[C@@H]12	238756929	GNFYFCGNBJAWLR-SHZRBOCQSA-N	404.459	1.463	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@@H](C)CO)C(=O)[C@]12C	2356694677	BRVZONRXRINYIX-HXNGOWOSSA-N	401.415	1.539	30	1	HDEF	
C[C@@H](O)[C@@H](NC(=O)N1CC[C@H](c2ccc(C#Cc3ccccc3)cc2)C1)C(=O)NO	66066590	FRRPRZPPVVXFEE-TYCQWZJGSA-N	407.470	1.840	30	1	HDEF	
O=C(Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1)[C@H]1CO1	84730485	HDMZPCXSXVOXQD-QGZVFWFLSA-N	407.492	1.047	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	95794948	ZSUKBHXIWPHONU-ONTIZHBOSA-N	416.543	1.549	30	1	HDEF	
Cc1ccc(NC(=O)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)/C2=N\NC(N)=S)cc1	103010501	DBNCGPLWFGPRTN-PUAIJGIWSA-N	409.471	1.621	30	1	HDEF	
N#C[C@H](Cc1ccc(N2CC[C@@H]3COC[C@@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219322915	FJQGLLQSIMRVNW-YHGOYJBYSA-N	412.509	1.990	30	1	HDEF	
C/C=C(/C(=O)OC)[C@@H]1C[C@H]2OC(=O)[C@]1(C=O)[C@@]13CCN(C)[C@@]21N(C)c1ccccc13	238734761	NSPNSWRQPIWQBJ-MNIBKQIVSA-N	410.470	1.656	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H]([C@@H](OC(=O)CC(C)C)C[C@H]1OC(C)=O)[C@H](C)[C@H]2O	238743114	JZZXHIGYDDCVDC-KLYHVEHESA-N	424.490	1.372	30	1	HDEF	
CC(=C[C@H](C)O)[C@H](O)[C@H](C)C=CC=CCC[C@H](O)CC1=C(C)C(=O)[C@](O)([C@H](C)O)O1	2356791804	IYUCCYFQZJWTHD-YLFINIPQSA-N	424.534	1.897	30	1	HDEF	
C/N=C(/NCC[C@H]1CCCC[C@@]1(/C(S)=N\C)c1cccnc1)NS(C)(=O)=O	13590029	FIVPTHUMJRHQBX-KDOFPFPSSA-N	411.597	1.982	30	1	HDEF	
C[C@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C[C@@H](C)O1	28563386	RQSQXMFOUVPKDM-AOOOYVTPSA-N	412.422	1.338	30	1	HDEF	
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/CCO)n2)cc1	38145053	SVYQRMQQKKCGBE-DUXPYHPUSA-N	400.460	1.265	30	1	HDEF	
N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCS(=O)(=O)CC3)nn2)CC1	95563810	GJFKTPPNJZRSOC-HNNXBMFYSA-N	405.505	1.648	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)/C=C/C(=O)[C@](C)(O)[C@@H]1OC(C)=O	100265754	COWWBPRRBQOULA-BUOMYNLWSA-N	406.431	1.420	30	1	HDEF	
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CCn3ccnc3)ccc1-2	142894328	LQTVLMJGKMGMCX-IBGZPJMESA-N	418.453	1.509	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC(=O)[C@](C)(O)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356443910	CTGVQTRUFDLXDN-SJTVKCHBSA-N	420.458	1.954	30	1	HDEF	
N#Cc1nc(CC[C@@H](c2nc(C#N)c(N)o2)N2C(=O)c3ccccc3C2=O)oc1N	1649976	LOXUYMJPHFXZRY-ZDUSSCGKSA-N	403.358	1.540	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(=O)CC)[C@@]2(C)O1	40499241	BCLVIIAXLNEFOX-NKJPLDODSA-N	424.534	1.910	30	1	HDEF	
CO/N=C1\C[C@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1	66080195	QHVVYFVEHHZXGO-VVLWHXBPSA-N	406.389	1.853	30	1	HDEF	
C=C1[C@H]2C[C@H](O)[C@H]3[C@@]4(COC(=O)[C@@]3(C2)[C@@H]1O)[C@H](OC(C)=O)CCC(C)(C)[C@H]4CO	2356523931	KHLHJVGCDLVING-QAURCGEHSA-N	408.491	1.194	30	1	HDEF	
C[C@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)CCc1ccccc1	61902187	ZFGMUUOLGFAMHW-OAQYLSRUSA-N	411.483	1.987	30	3	HDEF	
CCOCC[C@@]1(Oc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O	101035022	OFXJMYWLEABUGO-GCJKJVERSA-N	423.425	1.448	30	1	HDEF	
COCCNc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=C[C@@H](C)[C@H](C)OC2=O	1857743561	RMHAESHZTBMTMP-JGJJRYOWSA-N	419.474	1.896	30	1	HDEF	
CC=CCCCCCCC=CC(=O)N[C@@H]1C[C@]2(O)C(=O)C=C[C@H](OC)[C@H]2O[C@@H]1O	2356826587	HYAAONWBPLQURA-LAJDLSKKSA-N	407.507	1.936	30	1	HDEF	
N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Cl)c2)n2cnnc2)cc1	13524149	FFEGGMQPNANNRK-UHFFFAOYSA-N	404.839	1.855	30	1	HDEF	
CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cc(C)c(=O)[nH]c1=O	43598222	RODPFHDKOVCRPV-RMRDIRSESA-N	412.483	1.148	30	1	HDEF	
O=C(NO)[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	49771351	ITZCBFMTXHYHNQ-GOSISDBHSA-N	411.458	1.424	30	1	HDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1\C(=O)CO[C@H]1S(=O)(=O)O	95099193	DNJFCJNUKHDRQQ-WWSDKMCMSA-N	414.520	1.858	30	1	HDEF	biogenic,in-vitro
N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(F)c(F)[nH]c2c1=O	1857635723	AKHIZFYZUYRLCB-CYBMUJFWSA-N	402.380	1.989	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](OC(=O)C(=CCO)CO)[C@@H]12	2356674331	DLSZRADAIUXWLF-YRPNKDGESA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)C(C)=CC)[C@H]1[C@@H](C)[C@H]2O	2356752967	JGSQTFQFOCGEHF-GFTZULGPSA-N	422.474	1.292	30	1	HDEF	
COc1ccc(Oc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc1	13518189	PFUFYTLQYUUPMX-GFCCVEGCSA-N	407.448	1.798	30	1	HDEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)c3ccccc3)S(=O)(=O)[C@@H]12	27318275	CHAALFMUJSBWLN-FNHZYXHNSA-N	421.471	1.670	30	1	HDEF	
CCCn1c(=O)c2nc(-c3cnn(CC#CCN4CCCC4)c3)[nH]c2n(CCC)c1=O	1772626587	JPFVRGSQXAUSSY-UHFFFAOYSA-N	423.521	1.669	30	1	HDEF	
Cc1noc(C)c1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1	61905764	DZZOQNXZKRVIDH-GOSISDBHSA-N	402.432	1.273	30	3	HDEF	
COc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1[C@H]1OC(=O)NC1=O	27879679	PSBZJVWLYOWBRI-CQSZACIVSA-N	411.436	1.528	30	1	HDEF	
CO/N=C1\CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)CN	28260119	FWLGVVDFAIKPIN-YYTOJMEDSA-N	402.426	1.961	30	1	HDEF	
C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C)C(=O)O)cc1	40639404	KQTFJBLSYSHTRD-ZDUSSCGKSA-N	419.441	1.760	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(O)=C/CO)CC(=C)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@H]21	238736495	LTWOMFGDBYVFDQ-RPHARSQRSA-N	404.415	1.514	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@@H]1SC(=Nc1ccccc1)N2Cc1cccs1	2356308742	UMDAHPJYDRFKHO-JSRQGNBESA-N	403.529	1.949	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@]3(CCC=C(C(=O)OC)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@H]12)CO3	2356573570	SNTDNZRVQKXHKU-OVNJDOEUSA-N	406.431	1.375	30	1	HDEF	
C=C(CN(CC(=C)S(C)(=O)=O)[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1O)S(C)(=O)=O	40651547	DCUZXHTUJCEBLQ-ZACQAIPSSA-N	407.598	1.981	30	1	HDEF	
CN1CC[C@H]2CN(c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)C[C@@H]21	219313790	IJCSTYFRTDTKAN-UYHHXTEUSA-N	411.525	1.657	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@]1(C)C(=O)C[C@@H](O)[C@H]1[C@@H](C)[C@H]2OC(C)=O	2356428997	GGIUJUXDTBIQQS-GXLRUAHFSA-N	422.474	1.580	30	1	HDEF	
CC=C(C=C(C)C=CC=CC=C(C)C(=O)[C@]12O[C@@H]1[C@@](O)(CCO)NC2=O)C(=O)OC	2356576109	OHWILISHWFHITP-HJNYFJLDSA-N	417.458	1.018	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@@H]21	2356689275	DITPMESACDRAQN-SUQDKLLUSA-N	418.442	1.566	30	1	HDEF	
CC(C)C[C@H](NC(=O)[C@H](CC#Cc1cccc(F)c1)NCP(=O)(O)O)C(=O)O	13779377	VHXDFOBQYJQMPJ-HOTGVXAUSA-N	414.370	1.276	30	1	HDEF	
C=CCNC(=O)[C@](C=C)(CC)N(CCCN1CCOCC1)C(=O)c1cccnc1	28953427	XAPXYFNACMYRBQ-QFIPXVFZSA-N	400.523	1.883	30	1	HDEF	
CC(=O)N1CCN(C(=O)c2cnc(N3CCOCC3)nc2-c2ccc(C#N)cc2)CC1	82158726	LXRVGAMBLSAFHS-UHFFFAOYSA-N	420.473	1.156	30	1	HDEF	
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2C(F)(F)CO3)C1=O	219464079	NWHXMNVKYUOAAZ-SFHVURJKSA-N	419.409	1.338	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(F)c(F)cc3[nH]2)cc1	586940366	NVSFIKVWXIUXRP-UHFFFAOYSA-N	405.386	1.307	30	1	HDEF	
COc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)nn2)c(Cl)c1	95555022	HLRBMENBARUJAY-OAHLLOKOSA-N	402.860	1.306	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	238731065	DZOOBTRTICYMBF-VQTQVTBOSA-N	406.431	1.758	30	1	HDEF	
CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1cccc(C(=O)O)c1)C(=O)N2	40975289	UHEDDJMRJJHKNO-UHFFFAOYSA-N	402.432	1.840	30	1	HDEF	
COC(=O)[C@@]1(O)/C=C/C[C@H](C)OC(=O)c2c(O)cc(OC)cc2[C@H]2O[C@@H]2C[C@@H]1O	238753687	KFYHMUXHQAGCDJ-QSQJCSDYSA-N	408.403	1.001	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)CC(=C)[C@]1(O)C=C[C@@](C)(O)[C@H]21	2356731986	PZTCNOMGZILQIK-SDQFSJNHSA-N	418.442	1.133	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)COC(C)=O)CC(C)=C1C(=O)[C@@H]3O[C@]3(C)[C@@H]12	2356786921	SZOZPUPPJCQDKE-MJSGHORISA-N	416.426	1.582	30	1	HDEF	
O=C(N[C@@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1	5138982	LVRLSYPNFFBYCZ-UGUYLWEFSA-N	408.545	1.941	30	1	HDEF	investigational
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](O)[C@H](OC(=O)CC)[C@@]2(C)O1	27555307	BCLVIIAXLNEFOX-GNHXKFTJSA-N	424.534	1.910	30	1	HDEF	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(N=O)c(Cl)c1	100498201	ZHCMPRQSEGJZEH-UHFFFAOYSA-N	400.862	1.497	30	1	HDEF	
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-]	103147697	BQXORJPRQDBJAW-UHFFFAOYSA-N	409.236	1.751	30	1	HDEF	
Cc1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#C[C@@]3(O)CCN(C)C3=O)cc1-2	219474552	TVDUALYAPZPCOF-DVUMAKGASA-N	408.433	1.473	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/[C@H](C)O)=CC2=CC(=O)[C@@]1(C)O	1857644467	QNOKACNOBYOPFU-VFRXZMMBSA-N	416.426	1.659	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1CC(=C)C(=O)CC[C@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356604671	CGRXLBAUHIVAEZ-NKMKZGIRSA-N	404.415	1.726	30	1	HDEF	
CON[C@@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1	13803462	JBWUJRFOXXRXHG-CXAGYDPISA-N	407.448	1.267	30	1	HDEF	
CCOC(=O)c1ccc(N2C[C@H]3[C@H](NCC(=O)N4C[C@@H](F)C[C@H]4C#N)[C@H]3C2)cc1	101180535	KTNUSPOEGQOANN-AACLIANESA-N	400.454	1.350	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C/C(C)=C\[C@H](OC(C)=O)C[C@](C)(O)/C=C2/OC(=O)C(CO)=C21	238757007	GDVYNDCBHXBMIJ-JDITUTAQSA-N	406.431	1.627	30	1	HDEF	
O=C1CN(CCCc2ncc[nH]2)C(=O)[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1	40424770	UTEQEBWVEIOTSC-NRFANRHFSA-N	422.466	1.120	30	1	HDEF	
N#Cc1ccc(/N=N/c2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1	73142097	YVFRDQTZCYQBLC-MWDYDPEDSA-N	403.830	1.514	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\CO)[C@@H](OC(C)=O)C/C=C(/C)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	95786000	CGIBKCUDPWLIEI-OVQIXYJRSA-N	420.458	1.525	30	1	HDEF	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1	95869330	TWQBANXGRJTFLA-SJBKTWHCSA-N	416.543	1.549	30	1	HDEF	
CC(C)[C@H](C(=O)NO)N(CCN=[N+]=[N-])S(=O)(=O)c1ccc(OCCF)cc1	96934268	WCHOGKFWHQMHQW-CQSZACIVSA-N	403.436	1.866	30	1	HDEF	
CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@]2(O[C@H]1O)[C@H]1O[C@H]1[C@@H](O)[C@H]1O[C@H]12	238742488	NDLASBSIMFTZFG-YLUWOVPGSA-N	421.534	1.967	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(=C)[C@@H]1C[C@H]3O[C@@]3(C)[C@H]21	238777789	JGHRVXZPUCLANB-ORMKSPDASA-N	418.442	1.230	30	1	HDEF	
CC(C=C[C@]1(O)C(C)=CC(=O)C[C@]1(C)COC(=O)C[C@](C)(O)CC(=O)O)=CC(=O)O	2356484768	HBBVFDNZOWNNLQ-NJYVYQBISA-N	424.446	1.389	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C=C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C=C(C)COC(C)=O)[C@H]12	2356639278	KNPLDBVAZDMGMU-FHZCGSGISA-N	418.442	1.542	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	7999040	OHCQJHSOBUTRHG-HYVFZCEISA-N	410.507	1.520	30	1	HDEF	
CCCCCCCC(=O)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O	147004516	GOJOCECCYNILDO-KYHPRHEASA-N	419.881	1.935	30	1	HDEF	
CO[C@H]1CC[C@H]2CCN(C)C(=O)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	169305321	HKELRMMLFQBQDT-SZMVWBNQSA-N	401.463	1.434	30	1	HDEF	
Cc1nc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@H](O)CO3)no1	473244699	PVHXTQBIEWDJMW-BLVKFPJESA-N	412.427	1.285	30	1	HDEF	
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@H](CF)O3)no1	473245211	WPEZZUZDEFULSE-QKKBWIMNSA-N	410.405	1.935	30	1	HDEF	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	586947185	YGOSKDJOGHBSRX-LBPRGKRZSA-N	423.458	1.529	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@]1(C)[C@H](C)[C@@H]3O[C@]3(C)[C@@]21O	2356353631	RPAINGVMMMARLP-GINWZRNKSA-N	404.459	1.680	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C(=O)OC)C[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12	2356433961	ZXPYTEJDGFBPMI-SEFULMKJSA-N	406.431	1.374	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@H](O)CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356538887	ULQPNXVEHVDZLE-PCSKWENUSA-N	420.458	1.908	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356617628	KQOHKPVVWDQKJE-SNAABIAUSA-N	422.474	1.844	30	1	HDEF	
CCOC(=O)[C@H]1C=C2C(=O)N3C=CC=C[C@@H]3N=C2N(Cc2ccco2)/C1=N\C(C)=O	95798545	WQIYNNILMREHCU-HEBPFEOISA-N	408.414	1.796	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	1857742033	URGUBECARCAPRI-MXRFAKTLSA-N	417.458	1.513	30	1	HDEF	
C[C@]12CC[C@H](O)C[C@]1(O)C[C@H]1O[C@]13[C@@H]2CC[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@@]13O	2356413593	GATDLDUHCGAIMC-RLWUSQHGSA-N	404.503	1.851	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C=C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C=C(C)COC(C)=O)[C@@H]12	2356639281	KNPLDBVAZDMGMU-PNJDVYOFSA-N	418.442	1.542	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H]12	2356648766	PGEROJAKJWOTSP-YFZSRHSQSA-N	420.458	1.762	30	1	HDEF	
CCCCC[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O	2356820882	FPGCNPLWJPFKCT-LDQIIQMXSA-N	417.458	1.256	30	1	HDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C#N)c(OC)ccc3nc2-1	29048315	NTBRXDBNDVZHSA-QFIPXVFZSA-N	403.394	1.960	30	1	HDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](OC(C)=O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	34614181	LYXOICOQTBVFJY-AXKFECAUSA-N	402.443	1.686	30	1	HDEF	
CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@@H](C)[C@](C)(CCc3ccoc3)[C@@]1(O)CC[C@H](O)[C@]21CO1	238740016	WXSHKWVQZSHQBD-AWVSDTHSSA-N	422.474	1.003	30	1	HDEF	
C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)C[C@H](O)[C@@H]2C1=CC(=O)OC1	255219823	IMQSXGFUSQSPIM-ICLMISIVSA-N	404.503	1.754	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]3(C)[C@H](OC(C)=O)[C@H]12	2356337530	ZXJZGYQBAFUERW-ADWVSVSCSA-N	408.447	1.945	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@]3(CCC=C(C(=O)OC)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12)CO3	2356573573	SNTDNZRVQKXHKU-RRDHSJHKSA-N	406.431	1.375	30	1	HDEF	
COCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)C4CCCCC4)CC(=O)N3[C@H]2CO)cc1	95795294	KDYLLPKCSGYBGM-FUPPJEDESA-N	410.514	1.762	30	1	HDEF	
COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1C#N	653866837	YMQWYYUECBWZDS-UHFFFAOYSA-N	420.521	1.982	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	95898566	QGQQBUILFZGYME-FCNFAXOHSA-N	415.490	1.822	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@]2(O)[C@@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@@]12C	169363890	OHCQJHSOBUTRHG-ZQZXVVSLSA-N	410.507	1.520	30	1	HDEF	
C=C(C)[C@@H]1C[C@H]2O[C@](O)(C1)C[C@@H](OC(C)=O)C(=O)C=C(C)C[C@@H]1OC(=O)[C@]23O[C@@H]13	1857620138	UMEXAYAFSYGRFO-RMVQOODJSA-N	406.431	1.350	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(=O)CC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	27438872	FOHALDKUFXQGDM-ZIRODMBZSA-N	410.507	1.520	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	95898553	HLSMAPUQSFTYPM-YCEFEEMOSA-N	415.490	1.822	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)CC(=C)[C@]1(O)C=C[C@@](C)(O)[C@@H]21	2356731984	PZTCNOMGZILQIK-FDNYNCRQSA-N	418.442	1.133	30	1	HDEF	
C=CCOC(=O)N[C@H](CC(=O)O)C(=O)COc1c(C(N)=O)ccc2ccccc12	29214911	WRELNNOINOLNAF-OAHLLOKOSA-N	400.387	1.642	30	1	HDEF	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)CC#N)cc2)CC1	84688593	URGGKNOVAOUEKW-UHFFFAOYSA-N	408.480	1.780	30	1	HDEF	
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ccc(F)cn1	219496268	YUXUMKUTUURFNU-OAQYLSRUSA-N	410.380	1.974	30	1	HDEF	
C=C1C(=O)O[C@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238733187	LOQBOYSPYWSYGO-AUBMJEJFSA-N	424.490	1.744	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O)CC=C(C)C[C@@H](C(=O)/C(=C/COC(C)=O)CO)[C@@H]12	1857549242	WMDNNEDCVPSMQG-YLHRHWOUSA-N	404.459	1.799	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1	26376033	LKBUTYPNWIPXNY-LLVKDONJSA-N	424.391	1.588	30	1	HDEF	
N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(C(=O)O)cc1	35934418	KQSVMIMWOAPSFB-UHFFFAOYSA-N	405.846	1.060	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CC)[C@@H](O)[C@@]2(C)O1	40741516	ZJDCOSLEXQHQRD-YYNFFRTFSA-N	424.534	1.910	30	1	HDEF	
Cn1c(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc(=O)n(C)c1=O	68574359	WQLXLHMSHHUAPI-UHFFFAOYSA-N	401.185	1.696	30	1	HDEF	biogenic
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)CCC[C@@](C)(COCO)[C@H]1C[C@H]3O	504418860	YCOBYROHVHKCIM-BLKWDLGDSA-N	422.518	1.584	30	1	HDEF	biogenic
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C#N)cc(Br)c2[nH]1	586940299	ZGLKKKWQHPDIPB-MRVPVSSYSA-N	409.269	1.970	30	1	HDEF	
CCS(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1	26731361	ZVAKMIZOMSWYGQ-SJORKVTESA-N	417.572	1.599	30	1	HDEF	
CCC[C@]1([C@@H](NS(C)(=O)=O)C(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21	49112785	VAMFANNSFAANKK-HKUYNNGSSA-N	405.476	1.919	30	1	HDEF	
Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	254200452	QPMPADMFJMVFQR-DISONHOPSA-N	422.890	1.690	30	1	HDEF	
COc1cccc2c1N1C(=O)C=C3OC[C@H]4O[C@@]45CN(C)CC[C@@]24C(=O)C[C@H]5[C@H]3[C@H]14	2356413529	CJXJFPZVDOJEAR-FHQJOZLUSA-N	408.454	1.254	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21	2356454531	OUILZDWHSCZVKI-NBJYBMASSA-N	406.431	1.867	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@](C)([C@H](C)O)OC(=O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356457988	FTYXTJOWHDCJOE-CEIYEIFDSA-N	422.430	1.146	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@]4(CO)C(=O)O[C@@H]5CC[C@@H](C)[C@@]1(C)[C@@]5(O)C[C@@]24O3	2356540942	CLGSNTIARXYWGA-OUKQCKPWSA-N	418.486	1.807	30	1	HDEF	
CC(=O)O[C@@H]1C[C@H]2[C@H](O)[C@@H]3O[C@@]34C[C@@](C)(C=CC4=O)C(=O)[C@@H](O)C(=C1C)C2(C)C	2356688513	CDTQIEQRVJGYBX-RZKRPKJLSA-N	404.459	1.258	30	1	HDEF	
CC(=O)O[C@H]1[C@]23C[C@@H](CC[C@H]2[C@]24CO[C@H](CC2=O)C(C)(C)[C@H]4[C@H](O)C3=O)[C@]12CO2	197878322	LNLQGCZNVNCGKW-FWNFUMLBSA-N	404.459	1.047	30	1	HDEF	
C=CC[C@H](O)[C@@]12[C@@H]3C[C@H]4[C@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42	299811332	JSWHBVQUNCYCQO-VCWPNBNMSA-N	401.459	1.836	30	1	HDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)CO[C@H]1S(=O)(=O)O	95099189	DNJFCJNUKHDRQQ-AVTZPFEOSA-N	414.520	1.858	30	1	HDEF	biogenic,in-vitro
N#Cc1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)cc1	96286278	HXTQUDYQICAAJV-UHFFFAOYSA-N	401.474	1.463	30	1	HDEF	
COC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccccc4C#N)c(C)cn23)n(C)c1=O	621431682	WRWBUUDNOKNISO-LBPRGKRZSA-N	406.402	1.053	30	1	HDEF	
N#C[C@@H]1CNC(=O)[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963473836	UABVODCENSCUGE-XZRIDHLOSA-N	414.421	1.784	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@H](C)C(=O)CC[C@@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21	2356541792	NNKKUIWISOTKMG-YDZGXFTCSA-N	406.431	1.915	30	1	HDEF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CO	2356571644	XMEGXHDYCSUOJC-PAZYUCTJSA-N	424.534	1.981	30	1	HDEF	
CC(=O)OCC=C(C)C(=O)O[C@@H]1C(=O)C(COC(C)=O)=C[C@H](OC(C)=O)[C@H]1C(C)C	2356716642	SVLRTDXESNSEIT-NSHGMRRFSA-N	424.446	1.684	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@H](C)[C@@]34CCC(C(=O)O)=C3C[C@H]2[C@]42CN1CC[C@@H]2CNC	2356854196	RMQXGKVGZKXVLF-FFYQVXEPSA-N	410.562	1.944	30	1	HDEF	
Nc1c(/C=C2/C=CC(=O)C(O)=C2)c(=O)nc2sc(CC(=O)N3CCCCC3)nn12	15934774	ZXRFCLJTSCQGDT-FLIBITNWSA-N	413.459	1.252	30	3	HDEF	
O=C(NO)c1cnc(N2C[C@H]3CN(C(=O)CCCOc4ccccc4)C[C@H]3C2)nc1	64513730	LSORFKXQEWLGFM-CALCHBBNSA-N	411.462	1.349	30	1	HDEF	
CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1cccc(C(N)=O)c1)C(=O)N2	144025655	NONVCMXWQHQWDD-UHFFFAOYSA-N	401.448	1.241	30	1	HDEF	
C/C(=C\C[C@@]12OC[C@H]3C[C@@H](C1=O)[C@@H]1O[C@@]14C(=O)c1c(O)cccc1O[C@]324)CC(=O)O	1857571497	IIPWIVOPSCAKKR-ZHXCUFAYSA-N	412.394	1.643	30	1	HDEF	
C=C1CCC=C(C(=O)OC)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1O	2356415188	CBCGQGLQQYMVAZ-DFBDCSAJSA-N	406.431	1.133	30	1	HDEF	
Cn1cc(NC(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H](CC(=O)NO)CC2CCCC2)cn1	1911579510	JAKIWHGFMBWXKO-WBVHZDCISA-N	417.510	1.832	30	1	HDEF	
C=C[C@@]1(C)[C@H](C(=C)CO)[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]1OC(=O)C(=C)[C@H](O)COC(C)=O	2356494640	KYUNHTGKGDKBKQ-FVMNLGMYSA-N	420.458	1.237	30	1	HDEF	
C/C(=N\NC(=N)N)c1cccc(NC(=O)Nc2cccc(/C(C)=N/NC(=N)N)c2)c1	9133040	RTQKJDTXNVTSDW-LYXAAFRTSA-N	408.470	1.745	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2	95898657	LYYREMJMDQKNES-YCEFEEMOSA-N	415.490	1.822	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]21	2356689273	DITPMESACDRAQN-BUOYGBHESA-N	418.442	1.566	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	95794952	ZSUKBHXIWPHONU-VWPQPMDRSA-N	416.543	1.549	30	1	HDEF	
COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(C)=O)C[C@@H]34)cc2)c1	95795746	KNNTXALPNVXYMC-WMTXJRDZSA-N	404.466	1.612	30	1	HDEF	
CN(C)C(=O)c1cnn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)c1	219324397	ADLODPBTXCWQIJ-FORWCCJISA-N	424.480	1.405	30	1	HDEF	
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@@]4(O)C(C)=C(OC)C(=O)[C@@H]([C@@]2(C)C1=O)[C@@]34C	238769196	CCGOHJNZZOTPQL-SGFHTTBYSA-N	404.459	1.934	30	1	HDEF	
Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@H](NCc3cccc(C#N)c3)[C@H]2O)cc1	2356288201	YEURVEOCJWWXHP-SLFFLAALSA-N	401.488	1.063	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356422312	LOQBOYSPYWSYGO-PUHMQFGRSA-N	424.490	1.744	30	1	HDEF	
C=C[C@H](OC(=O)c1ccccc1)[C@@]12CO[C@@H]([C@@H](CNC(=O)c3ccccc3)O1)[C@H]2O	2356705264	CRKQEASDORHGNK-WNPAHNIUSA-N	409.438	1.725	30	1	HDEF	
CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@H]4[C@](O)(C=O)C(C(=O)O)=C(C1)[C@@]342	2356873094	ZCYKLJKLQWZOOV-WZQBZLNOSA-N	401.507	1.764	30	1	HDEF	
C/C(=N/NC(=N)N)c1ccc(NC(=O)NCc2ccc(/C(C)=N/NC(=N)N)cc2)cc1	169323537	HNEXAMAESZUKCX-RIBKEGSQSA-N	422.497	1.422	30	1	HDEF	
O=C(CCCCCNC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21)NO	221247818	ZKKSHANOTVFYGT-UHFFFAOYSA-N	411.466	1.620	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H]([C@@H](OC(=O)/C(C)=C\C)C[C@H]1O)[C@H](C)[C@H]2OC(C)=O	238781751	LLCAOOIKCKWJRE-GKSZCFFYSA-N	422.474	1.292	30	1	HDEF	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	253855497	URGUBECARCAPRI-GLJMXZDBSA-N	417.458	1.513	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C(=O)[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(COC(C)=O)[C@]1(C)[C@]21CO1	40822183	BSXMZJFQPNFQQS-MYFPZXJNSA-N	404.415	1.068	30	1	HDEF	
CNC[C@H]1Oc2ncc(C#Cc3cccc(OC)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95734627	FZSLNURVQGYNPU-DRSNIGMVSA-N	423.513	1.930	30	1	HDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H]3[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@H]12	95912400	COXOHTLJKLXHPR-SHTDPRGMSA-N	408.447	1.046	30	1	HDEF	biogenic,in-vitro
CCOC(=O)[C@H](CC(C)C)N1CN/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1	103207924	USBFPFICAGFSDK-LBPRGKRZSA-N	418.907	1.944	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H]([C@@H](OC(=O)[C@H](C)CC)C[C@H]1O)[C@H](C)[C@H]2O	238766170	MFFGHSQBNUURJR-ZGWYANJFSA-N	424.490	1.372	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	238781193	DZOOBTRTICYMBF-XMQOSLDXSA-N	406.431	1.758	30	1	HDEF	
C=C(C)O[C@]12[C@H](O)[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	2356598068	DKDNAXCFLHJSMY-MTWKWQDQSA-N	404.503	1.488	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@@H](C)[C@@]34C[C@@](O)(C=O)C(C(=O)O)=C3C[C@H]2[C@]42CCCN1C2	2356814032	BWWMXRIFKSHUCZ-HIQPNHAWSA-N	411.502	1.038	30	1	HDEF	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C2	40632168	ILLKWXJQMKUGBZ-JGFGOQIWSA-N	410.426	1.341	30	1	HDEF	
N#Cc1cccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)c1	72176571	AFHSVRQIICJULJ-FQEVSTJZSA-N	423.383	1.363	30	1	HDEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)CC1CC1	95702168	YGUJCWCHOZNLAS-OPOADAIRSA-N	415.534	1.376	30	1	HDEF	
C=C1C(=O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	95911189	KGGUXXFMDZSCBM-RETKFCCLSA-N	406.475	1.091	30	1	HDEF	biogenic,in-vitro
C=C(C)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@]4(CO)C(=O)O[C@@H]5CC[C@@H](C)[C@]1(C)[C@@]5(O)C[C@@]24O3	2356540954	CLGSNTIARXYWGA-ZUYYRPBZSA-N	418.486	1.807	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@H]12	2356642906	YOXQRQIFAYSGMZ-YRXWBPOGSA-N	408.447	1.215	30	1	HDEF	
CC[C@]12CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@]34CCN(C(=O)[C@@H]3O[C@H]31)[C@@H]42	2356660805	NCDJGOXCXAXUIG-VKDDMEKFSA-N	412.442	1.673	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(COC(C)=O)[C@H](CC3=O)OCC(C)(C)[C@H]1CO	2356759579	BWNXMEUIPMXUNC-GKCBTVALSA-N	406.475	1.055	30	1	HDEF	
CC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)[C@@H](O)C=C[C@]12C	2356807503	XVBZLQIHTVFDEG-SZNRHIEASA-N	406.475	1.662	30	1	HDEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCC(=O)O)cc1	13740746	YTAQQYIGRJXMKY-UHFFFAOYSA-N	404.426	1.686	30	1	HDEF	
CS(=O)(=O)OC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1	27881156	IQYHBRUTDXPOJT-UHFFFAOYSA-N	414.386	1.478	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc3c(ncn3C)c2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	169332975	MUNVTEPUQYCYQU-HGSQVTNESA-N	400.431	1.724	30	1	HDEF	
C=CC[C@@H]1C=C[C@@H](O/N=C/C[C@@H]2C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	169351199	DFAJNIRHBRNCAO-HGXKPKKTSA-N	423.462	1.458	30	1	HDEF	
COc1ccc(S(=O)(=O)N2Cc3cc([N+](=O)[O-])ccc3C[C@@H]2C(=O)NO)cc1	3939390	CCOMNSWISYQLEX-MRXNPFEDSA-N	407.404	1.224	30	1	HDEF	
CO/N=C(/N)c1ccc(OCCCCCOc2ccc(/C(N)=N\OC)nc2)cn1	42989935	ZDDBLPHKXBJELK-UHFFFAOYSA-N	402.455	1.638	30	1	HDEF	
COc1ccc(OC)c(NC2=CC(=O)c3c(cnc4c3c(=O)n(C)c(=O)n4C)C2=O)c1	102262404	ADSZFFAWCWEURL-UHFFFAOYSA-N	422.397	1.024	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	1857748396	NDQSVEZOIWZDTC-RWFDKFBSSA-N	420.458	1.525	30	1	HDEF	
CC(=C[C@H](C)[C@H](O)[C@@H](C)C(=O)O)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O	2356559539	JXBHTGKVYMFQBT-ZQOXVEAGSA-N	401.415	1.769	30	1	HDEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)OC2C3CC4CC(C3)CC2C4)cc1	28647445	FUTYODHCEHIGHB-UHFFFAOYSA-N	410.492	1.948	30	1	HDEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O	82166276	DMWHOYAJXLIJJE-IBGZPJMESA-N	414.506	1.173	30	1	HDEF	
CS(=O)(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1	219333524	NNBHPTYDDFGDIX-UHFFFAOYSA-N	402.480	1.390	30	1	HDEF	
CC(C)NC(=O)[C@H]1Cn2cc(C(N)=O)nc2-c2cc(C#CC3(O)CCCC3)ccc2O1	219454869	MMEJTRZAYYBWCM-LJQANCHMSA-N	422.485	1.591	30	1	HDEF	
COc1cc2c(c(OC)c1OC)C1=C[C@@H]3O[C@@]3(OC)C(=O)C=C1[C@H](NC(C)=O)CC2	2356524966	RPRGHOOQTQGQLG-QRFQSNJMSA-N	415.442	1.797	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(OC)C[C@@H](O)[C@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	85722710	MEJPFLKDAHVOFR-SHIHNXFASA-N	408.447	1.167	30	1	HDEF	in-man
C[C@@H]1C(=N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)[C@H](C)C1=O	148390774	MYDJXKAXPUCKDZ-QUDCQTCVSA-N	414.447	1.489	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)[C@]1(C)C(=O)C[C@@H](O)[C@H]1[C@H](C)[C@H]2OC(C)=O	238739057	GGIUJUXDTBIQQS-HZDCTREBSA-N	422.474	1.580	30	1	HDEF	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(CO)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	1857596525	UZHFRKPDXFJESQ-LBTVDEKVSA-N	404.459	1.791	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(C(=O)OC)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356439583	WEANIFDONKKUQV-FWEDZOCSSA-N	408.447	1.215	30	1	HDEF	
COC1=C(OC)C(=O)[C@]23C(=C1)[C@H](O)[C@H](C)[C@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2	2356600870	CSENXHQRKPKMRD-VYUIWXORSA-N	416.426	1.739	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCC[C@](C)(O)C[C@H](OC(=O)C(=CC)COC(C)=O)[C@H]12	2356665567	MXSFJGBBCLJHSF-MOXWOTFGSA-N	422.474	1.749	30	1	HDEF	
CCCCC[C@@H](CC)[S@+](C)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	28103344	VQEOYLKIRLOCCN-PTVTWAQMSA-N	410.564	1.635	30	1	HDEF	
CN(C)CC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1	95798107	JQRKUKGTMBKIFW-AWRGLXIESA-N	418.497	1.284	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@@H]12	101702537	UZTYOOVAPGOQDZ-DFGWECLYSA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(=O)[C@H](C)CC)C[C@H](OC(C)=O)C=C(CO)C(=O)C[C@@H]12	2356380605	LTIMCRDLRYFHGE-YZEYTEDMSA-N	420.458	1.813	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2O[C@]23C[C@]2(O)OC(=O)C(C)=C2[C@H](OC(C)=O)[C@]3(C)[C@H]1C	2356504403	PWJUIFHLEYIAEJ-HEZNNWPSSA-N	420.458	1.945	30	1	HDEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCS(C)(=O)=O	26730239	CRUJGPSCCJNSEA-IRXDYDNUSA-N	412.508	1.446	30	1	HDEF	
N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(=O)O)c1	28953238	HSRLNUAQDDFCIE-UHFFFAOYSA-N	415.427	1.530	30	1	HDEF	
CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cnccn4)C[C@H]23)cc1	95866738	FVXAHLQUXZBXGS-MQSCRBSSSA-N	418.497	1.686	30	1	HDEF	
C=C[C@@H](/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1	238765525	CUHXHQAEPUNRAQ-CYYOLSQCSA-N	414.454	1.554	30	1	HDEF	
C=C1[C@H]2CC[C@H]3[C@@]45CO[C@@H](O)[C@H]4C(C)(C)[C@@H](O)C[C@H]5OC(=O)[C@@]3(C2)[C@H]1OC(C)=O	2356458957	XCEZBWBWHUZDOU-NSYDZDGASA-N	406.475	1.558	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(=CC)CO)[C@H]12	2356477307	RDZDKJXIRQNZFT-XAUGGJLPSA-N	420.458	1.764	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@@H](O)[C@@]2(C)O1	40499184	CLOQVZCSBYBUPB-JUNUGENXSA-N	410.507	1.520	30	1	HDEF	
Cc1cc(CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c2ccc(-c3ccccc3)cc2)no1	225154857	QUFWPAPFZHOQEK-LJQANCHMSA-N	422.441	1.912	30	1	HDEF	
CCOC(=O)CC/N=C/c1c(O)nc(=O)n(-c2ccc(Br)cc2)c1O	1779667081	QZIFYPZMUHFBDT-GIJQJNRQSA-N	410.224	1.778	30	1	HDEF	
CC(=O)O[C@H]1C(=O)[C@]2(CO)[C@H](CCC[C@]23CO3)[C@@]2(C[C@@H](c3ccoc3)OC2=O)[C@@H]1C	238749173	PRXJLJDCUBFXSN-KHONAABLSA-N	418.442	1.952	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	2356555421	URGUBECARCAPRI-UWODPPMTSA-N	417.458	1.513	30	1	HDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@H](C(=C)C(=O)O)[C@H](O)[C@@H]1C(=C)CO	2356593948	CBLZOHGNZALBTH-ZLGIVVLRSA-N	422.474	1.786	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@]1(C)C(=O)C2=C(C=C(C=CC(=O)O)OC2)C[C@H]1O	2356719219	QPTACLRMSGFDEE-IIBYNOLFSA-N	416.382	1.507	30	1	HDEF	
Cc1ncnc(N2CCC(CNC(=O)CN(C)C)CC2)c1C#Cc1ccc(N)nc1	149159507	RAGCZKCVYALLPX-UHFFFAOYSA-N	407.522	1.056	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(C)=O)C[C@](C)(O)C=C2OC(=O)C(CO)=C21	2356402393	GDVYNDCBHXBMIJ-PXARDIRTSA-N	406.431	1.627	30	1	HDEF	
C=C(C)[C@@H]1C[C@H]2O[C@@](O)(C1)C[C@@H](OC(C)=O)C(=O)C=C(C)C[C@H]1OC(=O)[C@@]23O[C@@H]13	2356799466	UMEXAYAFSYGRFO-WQNOVTEVSA-N	406.431	1.350	30	1	HDEF	
O=C1C(C2=N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)=C(O)c2ccccc21	8578082	OUOKVJSVEGTKTA-VBQJREDUSA-N	402.362	1.866	30	1	HDEF	
O=C(CCc1cc2c(O)nc(O)nc2nc1-c1ccccc1)ON1C(=O)CCC1=O	587558906	VCXQQHMWBZFXDY-UHFFFAOYSA-N	408.370	1.643	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)CC(C)C)[C@H]12	2356492021	UVRIFAYGSSDVER-WLKAVUBYSA-N	422.474	1.890	30	1	HDEF	
COc1cc2c(c(OC)c1OC)C1=C[C@@H]3O[C@]3(OC)C(=O)C=C1[C@H](NC(C)=O)CC2	2356524965	RPRGHOOQTQGQLG-FXCLAUTBSA-N	415.442	1.797	30	1	HDEF	
O=C1C([N+](=O)[O-])=CC(Br)=C/C1=C\NN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	104016517	FLHYGMBYAPXMHL-BTDNLLNASA-N	406.192	1.204	30	3	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(=O)CC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	58504712	FOHALDKUFXQGDM-MSTGGBQGSA-N	410.507	1.520	30	1	HDEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	95586230	QBWOHOKBYOMPQP-KCMWZYNZSA-N	422.938	1.581	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	95797833	XBXYEYIPSWSCAZ-ZJOUEHCJSA-N	402.516	1.159	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	136441069	ZFUOPNBNUOUKMM-ZPLZDAQUSA-N	420.458	1.524	30	1	HDEF	
C/C=C(/C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@](C)(OC(C)=O)[C@@H]12	238757177	DITPMESACDRAQN-AZCFLQKASA-N	418.442	1.566	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(COC(C)=O)O[C@@H]2CCC(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356656060	OYWLTVRYTDIQRM-NPGRCNIMSA-N	406.431	1.375	30	1	HDEF	
CC1CCC2(CC1)S/C(=N/CCN1CCN(S(C)(=O)=O)CC1)NC2(C)C	1772633454	BKZQYISTXRDJSS-UHFFFAOYSA-N	402.630	1.984	30	1	HDEF	
C=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@@H]3OC(=O)[C@]1(C)[C@H]32	2356441285	MWNQLKJLBDPAKN-SCZJLXPGSA-N	404.415	1.333	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@H]1[C@@H](C)[C@H]2O	2356479192	GVODLXLNPNBYNC-TYUHRNKXSA-N	422.474	1.292	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(CCC[C@]2(C)CO[C@@H](OC(C)=O)[C@H]21)COC3=O	2356677858	LDVAMGJVECPOLP-UGCIMJFJSA-N	404.459	1.768	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356709980	DXPFQBFCOCKNEU-NJSDMQEFSA-N	420.458	1.810	30	1	HDEF	
CC[C@H](C)[C@H](S)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C	11688091	UOXNFAVZGOZSKT-STECZYCISA-N	410.536	1.989	30	1	HDEF	
Cc1ccccc1COc1ccc(S(=O)(=O)N2CC[C@H](O)C[C@@H]2C(=O)NO)cc1	13441623	KZFRIHIZMZYZCN-QFBILLFUSA-N	420.487	1.593	30	1	HDEF	
Cc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2	40403933	PDIVTNPHINYKJK-FCDQGJHFSA-N	413.522	1.773	30	1	HDEF	
CO/N=C(\N)c1cc(OCCCCCOc2ccnc(/C(N)=N/OC)c2)ccn1	43019880	JPLIXDBPXOZQNL-UHFFFAOYSA-N	402.455	1.638	30	1	HDEF	
C=C1[C@@H]2C[C@@H]3O[C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]3[C@]54C=O)[C@@H]1OC(C)=O	169664494	JXRIWSKKASMDPB-CAHSFIEJSA-N	404.459	1.765	30	1	HDEF	
CS(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C=O)Cc1ccccc1	13780267	PADDOHMKFDQTMN-FXAWDEMLSA-N	413.499	1.555	30	1	HDEF	
N#CCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O	209723622	ASPMLZKSYAVVLI-MRXNPFEDSA-N	418.409	1.983	30	1	HDEF	
N#C[C@H](Cc1ccc(N2CC[C@H]3COC[C@@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219322941	FJQGLLQSIMRVNW-BTWKCTJFSA-N	412.509	1.990	30	1	HDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](OC(C)=O)[C@H](O)C[C@H]1OC(C)=O	2356792882	GXGMSNSIRDXUBJ-RDWCLUPISA-N	410.463	1.680	30	1	HDEF	
C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	13478816	QRIBTCFGQIFVQQ-JQSHFVGCSA-N	409.446	1.454	30	3	HDEF	
Nc1nc(C#CCCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	26377962	ULQCKSPKFVTUII-BBTHKVSRSA-N	415.494	1.122	30	1	HDEF	
COc1ccc(/C=C/C(=O)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cc1	29545660	RVNQVLKSRHANIY-NDNVBCMTSA-N	420.502	1.579	30	1	HDEF	
C/C(=N\N1CC(=O)NC1=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	96169167	ONSWYBPPHXZSFA-OPEKNORGSA-N	401.390	1.094	30	1	HDEF	
CCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2Cl)CN1c1cncc(C#N)n1	143210107	VECRROHCGLIMPA-DZGCQCFKSA-N	420.878	1.986	30	1	HDEF	
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C[C@@]3(C(=O)C(Cl)=C[C@H](O)[C@@H]3O)[C@@H]1[C@](C)(O)C2=O	199175004	PHXAMGFMNFACCT-ZTZVJVCXSA-N	422.861	1.273	30	1	HDEF	
O=C(NO)c1ccc(-c2cn([C@H]3C[C@H](C(=O)O)N(Cc4ccccc4)C3)nn2)cc1	653919260	HRURVYQJHFUAIN-PKOBYXMFSA-N	407.430	1.964	30	1	HDEF	
CN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C[C@H]2C1=O	1857654353	JMZQHYDZZKGGMJ-IBGZPJMESA-N	418.453	1.534	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@]1(C)O[C@H]1C)[C@@H](OC(C)=O)C(C)=C1[C@@H](O)C=C(C)[C@H]12	2356461071	UWYJPRJAPVFDDT-QTRLLVJDSA-N	418.442	1.372	30	1	HDEF	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356471664	UXZCDTDGPVVXFM-JQOCJOCRSA-N	420.502	1.323	30	1	HDEF	
O=C(NO)[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1	13472412	OBUUIBMNGKBZBT-CYBMUJFWSA-N	402.354	1.116	30	1	HDEF	
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](C)C(=O)NO)n1	28460976	LZYLXYWFVZGCLR-LLVKDONJSA-N	401.419	1.755	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO	95866234	VINBIWDYRFSFCH-DPLHUUCSSA-N	410.514	1.762	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)C1=CO[C@@]3(CO)CC[C@@H]1[C@@H]23	140245077	NZVIXXXLIPEQIO-FMBNAZNWSA-N	418.442	1.579	30	1	HDEF	biogenic
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@H]2OC2(C)C)[C@@H](C[C@H](O)C(C)(C)O)C1=O	13334667	ZBRPCUWVJNPMIY-DFKBBNBESA-N	412.479	1.002	30	1	HDEF	in-man
CCCCCCCCCCCC[S@@](=O)[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]2COC(=O)N21	1857617198	USUBBLBZXUZTKN-UBZXTLHSSA-N	405.557	1.899	30	1	HDEF	
CC1=C(C(=O)O[C@@]23OC[C@]4(C)[C@@]2(C)C(=O)C[C@]2([C@@H](C)CC[C@]24O)[C@H]3O)CCC1=O	2356689858	BIBFBLSEWSBVEL-VQZCRVRVSA-N	404.459	1.443	30	1	HDEF	
CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)CO1	2356719033	MZHBZSGFVGKNQP-LEWJYISDSA-N	400.383	1.621	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@@]2(O)[C@H](O)[C@H]2C(C)(C)CCC[C@]52[C@H]3[C@](C)(OC(C)=O)C[C@@H]14	2356765745	MCKDXAKMMFXWJZ-QNELXUNYSA-N	418.486	1.701	30	1	HDEF	
C=C1[C@H]2C[C@@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]1O	2356703033	JGHRVXZPUCLANB-LBBNQTBWSA-N	418.442	1.230	30	1	HDEF	
COC1=C/C(=c2/cnc3n2NC(c2cc(OC)c(OC)c(OC)c2)=CC=3)C=CC1=O	205206458	QFXCBOUTKJZJCW-SSZFMOIBSA-N	407.426	1.108	30	3	HDEF	
N#Cc1c(-c2ccco2)c2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	17252285	RXCLXNSXZYZMNY-HXFGRODQSA-N	418.471	1.200	30	1	HDEF	
C#C/C=C\C[C@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C[C@H]1O	238751457	VQYGTWLBWVLVST-XHHYXZFCSA-N	410.463	1.680	30	1	HDEF	
N#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)nc1O[C@H]1CCOC1	1772592248	LBBMJKMGJVSUKG-HNNXBMFYSA-N	424.417	1.200	30	1	HDEF	
CC(C)CC(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356628125	HKSBPBVXBSYDAT-CQWYJFLJSA-N	416.898	1.547	30	1	HDEF	
CN(C)C(=O)C[C@@H]1COc2ccc(C#CC(C)(C)O)cc2-c2nc(C(N)=O)sc21	215742619	DPVLXYYUASYLOT-CYBMUJFWSA-N	413.499	1.986	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@H]2COC(C=CCO)=CC2=CC(=O)[C@]1(C)O	2356408594	KKSKNERURMTALE-DLVCFXQMSA-N	402.399	1.271	30	1	HDEF	
C=C(C)[C@@H]1CC=C(C(=O)OC)[C@H](O)C(=O)C[C@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	2356541801	IJDFHOFWIDWFDX-OEVHLYDDSA-N	420.458	1.918	30	1	HDEF	
O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cnccn1)NO	1911570599	GWYMZVRJLSJBSB-CVEARBPZSA-N	415.494	1.888	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(=O)[C@H](C)[C@H](C)O)C[C@H](OC(C)=O)[C@H]12	2356748061	QBXHZJQRALHGNV-WNIAQNEGSA-N	422.474	1.605	30	1	HDEF	
COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1	3821463	VILDLUTXDBUVFM-ROUUACIJSA-N	415.471	1.972	30	1	HDEF	
CCCCCCCCCC(=O)O[C@@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1O	58549867	RODPFHDKOVCRPV-NWGLXNPWSA-N	412.483	1.148	30	1	HDEF	
N#CCNC(=O)[C@]1(NC(=O)c2ccc(N3CCOCC3)cc2)CCc2ccccc2C1	82061676	VBCNBDIRGINANE-DEOSSOPVSA-N	418.497	1.820	30	1	HDEF	
CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccccc1C(=O)O)C(=O)N2	145316491	YVVPGGLPNDCZHO-UHFFFAOYSA-N	402.432	1.840	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356434982	MEJPFLKDAHVOFR-QBUOIHNDSA-N	408.447	1.167	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@H]1C[C@H]2O	2356570844	XXVFVBNBSVLKMY-GVHUKWMESA-N	408.447	1.046	30	1	HDEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(C(=O)O)cc1	26385670	CKPNLLQKJVUTEV-NSHDSACASA-N	423.403	1.378	30	1	HDEF	
CC(C)C[C@H](NC(=O)c1ccc(NC(=O)Nc2nncs2)cc1)C(=O)NCC#N	82061461	WMGKNMGKUSYDSI-AWEZNQCLSA-N	415.479	1.966	30	1	HDEF	
Cc1ccc(-n2[nH]c(C)c(/C=c3\cc/c(=C4/C=C([N+](=O)[O-])C=CC4=O)o3)c2=O)cc1	135978520	VOIAKHZXWLEEPN-HWWZFDGNSA-N	403.394	1.654	30	3	HDEF	
CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O	95593925	ZQYUIFUWNPDBAC-NJAFHUGGSA-N	421.469	1.677	30	1	HDEF	
CC[C@H](C)[C@@H](NC1=C(Cl)C(=O)C(N[C@@H](C)C(=O)OC)=C(Cl)C1=O)C(=O)OC	102031993	OFUPGJSJACVPAV-DKCNOQQISA-N	421.277	1.367	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)CO[C@@](C)([C@H](C)O)[C@H]1OC(C)=O	523041587	NCAKRLCHHKDUKE-PAMSWNPGSA-N	408.447	1.620	30	1	HDEF	biogenic
C=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)[C@@]2(O)C[C@H](OC(C)=O)[C@@]1(C)O2	2356781230	ATHCECYLBAJRAU-UQQOHFQVSA-N	406.431	1.721	30	1	HDEF	
N#Cc1ccc(C(=O)N2CCN3C(=O)[C@H](Cc4ccc(F)cc4)NC(=O)[C@H]3C2)cc1	4260138	FTMIFNJJYFCMTP-RBUKOAKNSA-N	406.417	1.091	30	1	HDEF	biogenic
O=C(Cc1ccccn1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95871333	PWFRVJBLYHDWHP-HWBMXIPRSA-N	415.493	1.583	30	1	HDEF	
Cn1ncnc1COc1cc(C(=O)N2CCC[C@@H](N)C2)nn1-c1ccc(C#N)cc1	1772623958	ILGNZEWOZLMYHC-OAHLLOKOSA-N	406.450	1.015	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@@]1(C)O[C@H]1C[C@@H](OC(C)=O)C(=C)[C@H]2O	2356521903	QIRCZVRQPIFQDK-MOCBWPNJSA-N	420.458	1.762	30	1	HDEF	
CC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@H](O)[C@H]2[C@]1(C)CO	2356534835	JXTGVDBHDXFAJS-BNPMBJQGSA-N	412.523	1.507	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@]4(CO)C(=O)O[C@@H]5CC[C@H](C)[C@@]1(C)[C@@]5(O)C[C@@]24O3	2356540947	CLGSNTIARXYWGA-UIXIQJRBSA-N	418.486	1.807	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12	2356642904	YOXQRQIFAYSGMZ-XWSJACJDSA-N	408.447	1.215	30	1	HDEF	
CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O	3820549	MVRHXCGLUWVMKH-CVEARBPZSA-N	403.545	1.208	30	1	HDEF	
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](NC(N)=O)c2ccccc2)CC1	13833268	HRPYXBODLSBBFG-PMACEKPBSA-N	406.490	1.899	30	1	HDEF	
COc1ccc(S(=O)(=O)N(Cc2ccc(F)nc2)[C@@H](C(=O)NO)C(C)C)cc1	28865144	BUEVFADAMKTXGD-QGZVFWFLSA-N	411.455	1.950	30	1	HDEF	
CC(=O)OC[C@@]12[C@H](CC[C@H](O)[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C[C@H]2O	238753035	XXWCCBODRGGARI-MOKFWHHHSA-N	420.458	1.744	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)Cc4ccc(O)cc4)[C@@H]12)C(=O)C[C@H]3CO	238762835	PUUMACFYOWTVCM-JNRDVGFFSA-N	412.438	1.862	30	1	HDEF	biogenic
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCCC(CO)=C[C@H](OC(=O)[C@H](C)[C@H](C)O)[C@H]12	2356629307	ZIBLLTNJLPGGIB-WNIAQNEGSA-N	422.474	1.605	30	1	HDEF	
COc1cccc(/C(O)=C/C(=O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)c1	85958849	WTEJOZDYNJGXFU-BOPFTXTBSA-N	418.427	1.627	30	3	HDEF	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	95875011	XLQHVCDYKWBXSI-LDLZHSJESA-N	419.525	1.879	30	1	HDEF	
CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@]1(C)CN	102149812	YLPPWLJBZCECFN-ORQKMDSUSA-N	417.441	1.746	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@H]3[C@@H](OC(C)=O)C[C@@H]14	103572024	AFBNZCDGSSSCST-HNWANNROSA-N	404.459	1.310	30	1	HDEF	biogenic,in-vitro
COc1ccc(S(=O)(=O)N[C@H]2CNc3ccc(C(=O)NO)cc3C2)cc1OC	113844536	YTLNGIIFTPBPHW-CYBMUJFWSA-N	407.448	1.138	30	1	HDEF	
COC1=C(OC)C(=O)[C@@]23C(=C1)[C@H](O)[C@@H](C)[C@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2	238748584	CSENXHQRKPKMRD-JACUEOHFSA-N	416.426	1.739	30	1	HDEF	
N#Cc1ccccc1N1CCN(CC(=O)N2CCN(c3ccccc3C#N)CC2)CC1	473166246	FPYGUAYMZHYMFY-UHFFFAOYSA-N	414.513	1.901	30	1	HDEF	
CNCCNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356694065	USBQJLWHZKRGGI-IMJYCFMASA-N	416.522	1.087	30	1	HDEF	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)C[S+](C)C)C(=O)O	36425190	GTVFGRJDZFVDPM-BBRMVZONSA-O	411.500	1.098	30	1	HDEF	
CNC(=O)c1c(N)n(C2CCCCC2)c2nc(C#C[C@](C)(O)COC)ccc2c1=O	43202186	WFUPSNYDUZZHML-QFIPXVFZSA-N	412.490	1.592	30	1	HDEF	
C=CCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1	66076592	GYKZETGGBYHDGE-FTWQHDNSSA-N	411.907	1.631	30	1	HDEF	
COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(C)=O)C[C@@H]34)cc2)cc1	95871561	DYWPORCZNYIPII-WMTXJRDZSA-N	404.466	1.612	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	95898563	QGQQBUILFZGYME-NVRFMJDISA-N	415.490	1.822	30	1	HDEF	
C[C@](CCc1ccc(-c2ccc3c(c2)C(=O)NC3)c(F)c1)(C(=O)NO)S(C)(=O)=O	169708216	AAEOUBQQWBJCRS-FQEVSTJZSA-N	420.462	1.977	30	1	HDEF	
C[C@@](C[C@H]1CN(c2ccc(C#CC3CC3)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O	1857539218	ZXMGACHEILAVEA-QFBILLFUSA-N	406.460	1.472	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(=CCOC(C)=O)CO)[C@@H]12	2356522159	XZKPJTYEMBUMKN-UAFMIMERSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCCC(CO)=C[C@H](OC(=O)[C@H](C)[C@H](C)O)[C@@H]12	2356629309	ZIBLLTNJLPGGIB-YWKLVARUSA-N	422.474	1.605	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C3=C[C@H](O)OC3)[C@@H]12	2356692559	BPXQFTVSXNBJTB-USYVTKNRSA-N	418.442	1.889	30	1	HDEF	
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CS	3812214	QNARFGGMEFFQAS-IRXDYDNUSA-N	404.536	1.402	30	1	HDEF	
O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O	13739942	NJJUZJOCORNVNF-ROUUACIJSA-N	400.500	1.846	30	1	HDEF	
COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1	95559342	DNJDUXGUNICGRU-CQSZACIVSA-N	406.450	1.979	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](OC(C)=O)[C@@]12O	2356609811	NPDAYTXAUCFFTR-FAJLJZNTSA-N	420.458	1.906	30	1	HDEF	
C=C1CC(=O)[C@@H]2O[C@]2(C)C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1OC(C)=O	2356685736	CMRWKFNKUIXEGC-QWQPUNKNSA-N	418.442	1.971	30	1	HDEF	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCC(N)=O)(CC[C@H]2C)[C@@H](C)[C@@H]1O	28643271	UCPMYIIOFDSIJE-UAQSOIMFSA-N	409.523	1.741	30	1	HDEF	
CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCOCC3)nn2)O1	40934247	RKEBFGYASVDXGN-RMVXJAJNSA-N	417.554	1.621	30	1	HDEF	
C[C@@](CCn1ccc(-c2cc(F)cc(F)c2)cc1=O)(C(=O)NO)S(C)(=O)=O	84596459	DBSGYTLEPVLAMK-QGZVFWFLSA-N	400.403	1.492	30	1	HDEF	
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCF)nc1	84617106	JEECOISCSCQYPO-KRWDZBQOSA-N	417.441	1.453	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)C3=C[C@@H](O)OC3)[C@@H]12	238780364	BPXQFTVSXNBJTB-OKACEAMOSA-N	418.442	1.889	30	1	HDEF	
N#Cc1c(C(F)(F)F)cc(N2CCN(CCO)CC2)nc1N1CCC[C@H](CO)C1	1772610805	XNJVLRJGPUMHDH-AWEZNQCLSA-N	413.444	1.295	30	1	HDEF	
C=C(CO)C(=O)O[C@H]1C[C@H](C)[C@@]2(O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2	2356470092	NGTWBDRDYZFHJM-KDKVXOAVSA-N	422.430	1.045	30	1	HDEF	
CN(C)CC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2cccc(C(=O)N(C)C)c2)[C@@H]1C#N	95667220	SKWOUUIRWZXIJN-QZNHQXDQSA-N	420.513	1.796	30	1	HDEF	
COCCOc1cc2ncnc(NC3=CC(=O)C(N4C[C@@H]4C)=CC3=O)c2cc1OC	137514537	SPCUFVISUKIZCA-UNHBDAOFSA-N	410.430	1.699	30	1	HDEF	
CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H]([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O	255209701	FPWNQXCUDWQVAY-FTQQZRIVSA-N	424.534	1.146	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@@]2(O)[C@@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@]12C	11678622	OHCQJHSOBUTRHG-HWPQAYJLSA-N	410.507	1.520	30	1	HDEF	
CC(=O)[C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(N2CCOCC2)cc1	82062217	HKYSVLVCTVPPAG-OALUTQOASA-N	400.479	1.265	30	1	HDEF	
C=C1C(=O)[C@]23C[C@@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)[C@H](CCC(C)(C)[C@H]1CO)OC3=O	101519515	OCELUFZNLBUKGF-TXKXFBDVSA-N	406.475	1.402	30	1	HDEF	
C=CC[C@@H](O)[C@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	169333953	JSWHBVQUNCYCQO-NPPKZEMSSA-N	401.459	1.836	30	1	HDEF	
Cn1c2nc(C#N)cc-2c(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O	169710339	LTMFEKWLZLUKFF-MRXNPFEDSA-N	405.437	1.545	30	1	HDEF	
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CC[C@@H](C#N)C3)n1CCO2	219430927	VWBMEVYJYTWGOX-INIZCTEOSA-N	419.485	1.509	30	1	HDEF	
C=C(C)[C@H]1C[C@H]2O[C@@](O)(C(C)=CC(=O)C=C(C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O	253633487	HMJCTYOUGGYKMA-HGACKCCLSA-N	418.442	1.516	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C[C@@H](OC(C)=O)C=C(C)C=C2OC(=O)C(CO)=C21	2356574062	LPPWEAUPTYGJCA-AVBTWRTFSA-N	406.431	1.627	30	1	HDEF	
CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](O)[C@]21CO1	31158196	LLGQNIJWUPJVIN-PWJGREASSA-N	418.442	1.952	30	1	HDEF	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc3c(c2)OCCO3)c2ccccc21	71318846	JXZKYFIEYCKTOP-HNNXBMFYSA-N	401.378	1.999	30	1	HDEF	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@H]23)cc1	95795293	KDYLLPKCSGYBGM-XPNTWCBSSA-N	410.514	1.762	30	1	HDEF	
COC(=O)CC1=C(C(=O)OC)[C@H](c2cc(OC)c(OC)cc2OC)[C@@H](C#N)C(=N)O1	169691348	ROEAOWKOUFJOCO-PIGZYNQJSA-N	418.402	1.933	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@H](C)O)cc1	586935164	CKHNLYSWXSZDDB-BJOHPYRUSA-N	421.866	1.892	30	1	HDEF	
CN(C)C(=O)c1ccc(-c2cc(C3=C(N4CC4)C(=O)C=C(N4CC4)C3=O)no2)s1	653823197	ZCKGYBDKSKWFGV-UHFFFAOYSA-N	410.455	1.483	30	1	HDEF	
COCCNc1cc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)ncc1C#N	1772606169	SYRAVIOIIKVUFT-UHFFFAOYSA-N	410.434	1.696	30	1	HDEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2Cc2cccc(Cl)c2)N1C	2356843979	NRGFRWFMIIETGF-QWFCFKBJSA-N	402.926	1.243	30	1	HDEF	
O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)Cc3ccccc3)cccc21	29241154	PVTNRGXREKAOCD-UHFFFAOYSA-N	410.451	1.817	30	1	HDEF	
N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccc[nH]c3=O)C2=O)cc1	40943291	AHNFQQHGOJRCIY-IBGZPJMESA-N	416.441	1.022	30	1	HDEF	
CNC[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95731476	RMBUYXDJUXDIKM-FRQCXROJSA-N	401.507	1.178	30	1	HDEF	
CCOC(=O)[C@H]1C=C2C(=O)N3C=CC=C[C@H]3N=C2N(Cc2ccco2)/C1=N\C(C)=O	95798543	WQIYNNILMREHCU-RKRZTECPSA-N	408.414	1.796	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356416232	MLZLMCHCVOHYEK-IRMPGXFPSA-N	420.458	1.954	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)C[C@@H](OC(=O)C(C)=CCO)[C@H]12	2356606197	HHADEQZTJCWSAJ-AQNXPRMDSA-N	420.458	1.527	30	1	HDEF	
COCCc1sc(S(=O)(=O)/N=C(\O)Nc2cc(OC)cc(N)n2)cc1C	71332625	VENIPLAGGDDZTO-UHFFFAOYSA-N	400.482	1.946	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1	95599829	JSCPLXPGRJXWAZ-XPNTWCBSSA-N	424.522	1.211	30	1	HDEF	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@](C)(c2ccccn2)c2ccc(C#N)cc21	219009043	GZPIAGZKTWNMIZ-YJLYGGOZSA-N	419.529	1.915	30	1	HDEF	
C=C[C@](C)(O)[C@H]1O[C@@H](O)[C@@]2([C@@H]1OC(C)=O)[C@@H](C)[C@@H](O)C[C@]1(C)C(C)=CC(=O)C[C@H]12	238745963	PNMCHRTWOOSOEC-BKILJNDESA-N	408.491	1.501	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@]4(CC[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@]3(C)C[C@H](O)[C@@H]12)CO4	238783350	ICJKWZPWHNFBRJ-YFYAEKAISA-N	420.458	1.455	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1[C@H](OC(=O)C(C)=CC)[C@@]1(C)C(=O)C[C@@H](O)[C@H]1[C@H]2C	2356447558	WDISZEOAIVKJTA-MLAUKIKLSA-N	420.458	1.500	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](OC(C)=O)[C@]12O	2356609812	NPDAYTXAUCFFTR-IXDLPNNQSA-N	420.458	1.906	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCCC(CO)=C[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]12	2356629308	ZIBLLTNJLPGGIB-XDHJGQITSA-N	422.474	1.605	30	1	HDEF	
CC[C@H](C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@@H]3OC(=O)[C@]1(C)[C@H]32	2356683401	UNFGCPCUYMXWDG-CCXZIKQASA-N	420.458	1.803	30	1	HDEF	
COc1cccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c1F	84597077	VVDYEYCNJFQNMM-GOSISDBHSA-N	412.439	1.362	30	1	HDEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C	95702513	YSSZQGHVSYAIPH-RZQQEMMASA-N	406.548	1.778	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	95797828	XBXYEYIPSWSCAZ-IRFCIJBXSA-N	402.516	1.159	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](O)[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12	2356578389	PZANPDUAIFOXLC-SLHNCBLASA-N	420.458	1.524	30	1	HDEF	
C#CCOCc1ccsc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	103199242	BRWNJLZDPLGMAV-UHFFFAOYSA-N	412.449	1.216	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H]([C@@H](OC(=O)/C(C)=C\C)C[C@H]1O)[C@H](C)[C@H]2O	169675823	JGSQTFQFOCGEHF-GKSZCFFYSA-N	422.474	1.292	30	1	HDEF	
O=C(NO)c1ccc(-c2cn([C@H]3C[C@H](CO)N(CCc4ccccc4)C3)nn2)cc1	653919255	HIOYVHVFNZZQDH-VQTJNVASSA-N	407.474	1.915	30	1	HDEF	
CCCC(=O)NCCCCc1nc(=C2C=CC(=O)C(O)=C2)c(=C2NC(C)=CS2)[nH]1	2356730460	JJEPBQLZQKMFOA-UHFFFAOYSA-N	414.531	1.644	30	1	HDEF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1cccc(F)c1	61929027	NHBMIYRDJXWUJP-LJQANCHMSA-N	401.419	1.807	30	3	HDEF	
N#Cc1nc(Cl)cc2nc(-c3nc(O)nc(O)c3I)[nH]c12	587182499	QAAQWHUEARMNHQ-UHFFFAOYSA-N	414.550	1.956	30	1	HDEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	587761952	RNLARFAEHBPBJY-UNLTUULFSA-N	412.259	1.128	30	1	HDEF	
O=C1C=C(CO)O[C@H](CN2CCOCC2)[C@@]12c1ccc(F)cc1C[C@@H]1CCCN12	963101570	LJNLRPHBCNOPGB-MTNREXPMSA-N	402.466	1.218	30	1	HDEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)[C@@H](O)C[C@@]43C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	2356592664	FJXWBXGFWCHFFE-WIPZTCKDSA-N	402.487	1.674	30	1	HDEF	
CCSc1[nH]c(/N=C(\NC(=O)c2ccccc2)NC(C)C)c(C(N)=O)c1C(N)=O	1638060	BEQDXDPJYMYIOC-UHFFFAOYSA-N	416.507	1.740	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)C(C)=C1C(=O)C=C(C)[C@H]12	13338557	QEDRCVLPCKIQNE-RAQJMWGFSA-N	416.426	1.580	30	1	HDEF	biogenic
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1	13863160	LKBUTYPNWIPXNY-NSHDSACASA-N	424.391	1.588	30	1	HDEF	
O=C(Cc1cccs1)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40568288	QCIHYIRXTNDOQK-HZPDHXFCSA-N	406.529	1.907	30	1	HDEF	
OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	169358815	KEHJMTZZVXLHOZ-PQBXPPGDSA-N	408.454	1.543	30	1	HDEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@]1(C)N	473147463	FNNIOHJWVXDONZ-RBWGNZEISA-N	407.377	1.057	30	1	HDEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	587761953	RNLARFAEHBPBJY-ZVTRXGDXSA-N	412.259	1.128	30	1	HDEF	
O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3cccnc32)cc1	1857540065	HRQSKMQSNCMRDZ-UHFFFAOYSA-N	416.437	1.968	30	1	HDEF	
CC(=C[C@](C)(O)[C@H](C)O)C=C(C)C(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O	2356383012	VZEQENBPVTXTLV-ORHBMQHOSA-N	401.459	1.839	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)CC(C)=C1C(=O)C=C(COC(=O)Cc3ccc(O)cc3)[C@H]12	2356448142	QCDLLIUTDGNCPO-ZJMJOCHXSA-N	410.422	1.782	30	1	HDEF	
CCCCCCCCCCC[C@H](O)[C@H](O)C(O)=C1C(=O)O[C@@H]([C@@H](O)C(=O)O)C1=O	2356488877	CEQWXQJYDPPTEF-MZTNWIODSA-N	416.467	1.381	30	1	HDEF	
CC(=O)OCC[C@H](C=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O	5437927	YTGNIIJMSNZCOG-SECBINFHSA-N	400.339	1.520	30	1	HDEF	biogenic
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	95702508	YSSZQGHVSYAIPH-GQIGUUNPSA-N	406.548	1.778	30	1	HDEF	
CCCN(C)C[C@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95710712	MYQHHELRUSFZCD-WAOWUJCRSA-N	416.566	1.557	30	1	HDEF	
CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@@H]4C(C#N)=NN[C@H]4C=C3)CC1)C2	261089813	DHCQVZRRSYYWJJ-IRXDYDNUSA-N	419.489	1.075	30	1	HDEF	
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1	1541992	WDTAZMZOZAASBO-HOTGVXAUSA-N	408.520	1.888	30	1	HDEF	
O=C(NCC(=O)N(O)CCCP(=O)(O)O)c1ccc(OC(F)(F)F)cc1	13644084	BSNRVHMVFQEWLQ-UHFFFAOYSA-N	400.246	1.101	30	1	HDEF	
C=C1C[C@@H](C(=O)Nc2ccc(F)c[n+]2[O-])N(C(=O)[C@H](CCCC)CN(O)C=O)C1	66079270	DRFPXXGXACDSEP-ZBFHGGJFSA-N	408.430	1.209	30	1	HDEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC[C@]1(C)N	71281435	IABAKLGHNLKEGM-WQZUMXOESA-N	403.414	1.499	30	1	HDEF	
C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C\C[C@@H]3O[C@]3(COC(=O)C=C(C)C)[C@H](O)C[C@H]12	136016039	IIXZMAXINFNCGN-DGRDYZOHSA-N	420.458	1.766	30	1	HDEF	biogenic
C#CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1	72119743	ZGHXXEUCEUZOGE-FTWQHDNSSA-N	424.902	1.519	30	1	HDEF	
COc1ccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1OC	1857637151	ZUNSHYMNWKHUDO-HNNXBMFYSA-N	420.470	1.063	30	1	HDEF	
CC(=O)C1=C(O)[C@H](N)[C@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O	31938065	IRCLZBUBOWPFCH-DTJNWYTMSA-N	411.410	1.265	30	1	HDEF	biogenic
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CNC[C@H]1S	96270019	BSTYDWORGHMRLI-MLHJIOFPSA-N	409.621	1.878	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(CC[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@]3(C)C[C@H](O)[C@@H]12)CO4	238753460	XEBIHJVLTHUZQM-DAZASVDCSA-N	420.458	1.455	30	1	HDEF	
CCO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@@H]1CN	299833475	YFBLAEJMKHEVJO-LGSSUNLKSA-N	406.389	1.662	30	1	HDEF	
O=C(NO)c1ccc(-c2cn([C@@H]3C[C@H](C(=O)O)N(Cc4ccccc4)C3)nn2)cc1	653919258	HRURVYQJHFUAIN-IEBWSBKVSA-N	407.430	1.964	30	1	HDEF	
C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC=O)[C@@H](O)[C@H]12	2356511942	QXSSFCXRWDJYLY-YGLHRAIISA-N	416.470	1.917	30	1	HDEF	
Cn1c(N2CCN(S(=O)(=O)c3cccc(C(=O)NO)c3)CC2)nc2ccccc21	96932420	KPBPVTXMDAPGKN-UHFFFAOYSA-N	415.475	1.203	30	1	HDEF	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@H](C(=O)c1ccccc1)C(=O)C(=O)N2CCOC	100292352	FQOXKKRGZJOOJR-NTKDMRAZSA-N	418.449	1.971	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	103148860	NAIFDMGWFMBGAC-HMEVTKFPSA-N	416.514	1.942	30	1	HDEF	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1CNC[C@]12C(=O)CO	139256566	FCYYSIXCYNAIJL-VNYZTCQKSA-N	421.484	1.682	30	1	HDEF	
C=CCNC(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccc(N(C)C)cc2)n1	2356838172	LQWGCXFUXNJHOS-WTGUMLROSA-N	424.505	1.642	30	1	HDEF	
CCC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(CC(=O)OC)C1=O	26170651	ZJGBNTKEURCATF-OAGGEKHMSA-N	413.515	1.241	30	1	HDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)[C@H]1CCSC1)C(C)(C)C	28767028	PQOSFDCYBJNHGK-LJISPDSOSA-N	401.573	1.800	30	1	HDEF	
CN1C[C@@H]2CCN(c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)[C@@H]2C1	219325461	HEZSCOPWBZQUPX-LLGGUXEOSA-N	411.525	1.657	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C=C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	254129397	FHAOJCKOQIDTRQ-MESUCSIXSA-N	418.442	1.542	30	1	HDEF	
CC[C@@H]1[C@@H]2[C@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@]23O)O[C@]12C=C(C)C(=O)O2	2356683962	IBSIXTBWRINYOT-KKPNBIBYSA-N	417.458	1.430	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(C=CCO)OC[C@H]2[C@@H]1O	2356704141	IBOLUJUHKDADNQ-MFMILTCTSA-N	402.399	1.271	30	1	HDEF	
COc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])[C@H](C)C(=O)NO)cc1	10450303	XVUIGVGFVWRFJO-GFCCVEGCSA-N	409.420	1.688	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	27557804	HNILXFWSQHHRIL-LLVKDONJSA-N	424.391	1.588	30	1	HDEF	
CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1	28355293	LKXBYRYJOKCGTP-SFHVURJKSA-N	422.514	1.939	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12CO[C@H](O)[C@@H]1[C@@](C)(COC(C)=O)CC[C@H]2OC3=O	2356692426	VYOSWDPVXMLMAE-CODZPYCCSA-N	404.459	1.768	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO	95795332	QFMSRDLSQPPWMX-OTNCWRBYSA-N	418.493	1.425	30	1	HDEF	
C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	95875008	XLQHVCDYKWBXSI-ABQRKTDGSA-N	419.525	1.879	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc(NCC(=O)O)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C	1857627897	RDOADNFRJSBQCD-AKSXLEGCSA-N	419.430	1.334	30	1	HDEF	
COC(OC)C1=CC2=CC(=O)[C@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1	2356332223	BAEBOEILJIPDEA-MPKWNAGQSA-N	420.414	1.341	30	1	HDEF	
C=C[C@@H](C=Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccc(O)cc1	2356402275	CUHXHQAEPUNRAQ-YDEHONBPSA-N	414.454	1.554	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(COC(C)=O)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356479181	GRGYCRXMZZXLJL-KALAIVBUSA-N	402.399	1.707	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C2=C(C=C(C=CCO)OC2)C[C@@H]1O	2356690508	ZRJGOGLZGFEQJT-UWJYYQICSA-N	402.399	1.415	30	1	HDEF	
CCCN(C)C[C@@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95710714	MYQHHELRUSFZCD-UEXGIBASSA-N	416.566	1.557	30	1	HDEF	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@@H]12	137291176	JSVOXPWUQZGBSV-RCQBEXCDSA-N	424.497	1.726	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)[C@H]3O[C@H]3[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	195493299	FGHHYGLRTWXEOP-MKTGSGBISA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	238759251	RDZDKJXIRQNZFT-JARGAAGTSA-N	420.458	1.764	30	1	HDEF	biogenic
Cc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4ccc(C#N)cc4)C3)C2=O)o1	2356295782	YHORVFMMGFIFME-AZUAARDMSA-N	420.469	1.018	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)C[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]3(C)[C@@H](OC(C)=O)[C@@H]12	2356459399	KFWOFWGINGAOHD-BVKSIYBKSA-N	408.447	1.046	30	1	HDEF	
C=C(C)[C@@H]1C[C@H]2O[C@](O)(C[C@H](OC(C)=O)C(=O)C=C(C)C[C@H]3OC(=O)[C@@]24O[C@@H]34)C1	2356799464	UMEXAYAFSYGRFO-LFCQGGJNSA-N	406.431	1.350	30	1	HDEF	
C#CC(C)(C)NS(=O)(=O)c1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1	6013444	NRRAENDOSDLNRQ-OAHLLOKOSA-N	407.536	1.599	30	1	HDEF	in-man
CC(C)C[C@@H](C(=O)N1CCCCC1)[C@@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO	26398082	XNKSQYFVFJZMOA-HUUCEWRRSA-N	410.515	1.455	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)[C@@H](O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	238733044	PGEROJAKJWOTSP-DPTUAYCRSA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CC[C@@H]3O[C@]3(COC(=O)C=C(C)C)[C@@H](O)C[C@H]12	2356632250	IIXZMAXINFNCGN-ZBHHGKBUSA-N	420.458	1.766	30	1	HDEF	
C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1	13478735	BHFOUJPUZNXZMH-HTAPYJJXSA-N	410.474	1.951	30	3	HDEF	
O=C(CCc1cccnc1)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40764401	IXCBRJANOPQSNS-ZWKOTPCHSA-N	415.515	1.631	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@]3(C)[C@H](O)C/C=C(\C)C(N)=O)C1=O	83923315	GBBLKHXBUPVKJV-YCKGNYMDSA-N	415.442	1.913	30	1	HDEF	in-vitro
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	195209248	UZTYOOVAPGOQDZ-DVXTVQOMSA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]3[C@H](OC(=O)[C@H](C)CC)C[C@H](OC(C)=O)[C@]3(C)[C@H](O)[C@@H]12	2356604296	WZXOOHRYBWQIBX-OZWZCOQHSA-N	424.490	1.372	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]3(C)[C@H](OC(C)=O)[C@@H]12	2356752966	JGSQTFQFOCGEHF-FQGUMUBPSA-N	422.474	1.292	30	1	HDEF	
CO[C@@H]1C(O)=C(C(C)=O)C(=O)[C@@]2(O)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12	5855034	YGEWGLOEJMBKRL-NKTYFGPESA-N	414.366	1.042	30	1	HDEF	in-vitro
CC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@@H](N)CCCN=C(N)N	28757252	BIHZDNTYLFSMCY-ONZODILHSA-N	401.555	1.604	30	1	HDEF	
COc1ccc(C#Cc2ccc([C@@H]3[C@H]4CN(C(C)=O)CC(=O)N4[C@H]3CO)cc2)cc1	95871556	DYWPORCZNYIPII-AOHZBQACSA-N	404.466	1.612	30	1	HDEF	
C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@H](O)[C@@H](O)[C@@H]2OCCCCC)cc1	2356540149	NKYGBRVAICAKJL-RSFSFSNISA-N	424.534	1.949	30	1	HDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@H](C(=C)C(=O)O)[C@H](O)[C@H]1C(=C)CO	2356593946	CBLZOHGNZALBTH-KSSXRGRSSA-N	422.474	1.786	30	1	HDEF	
COc1ccc(Oc2ccc(S(=O)(=O)NC3(C(=O)NO)CCOCC3)cc2)cc1	27076745	CIECVEXIXKIUIZ-UHFFFAOYSA-N	422.459	1.820	30	1	HDEF	
N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3cccnc3N)C2=O)cc1	40939049	ZAKVYFKOQFBNTN-LJQANCHMSA-N	415.457	1.311	30	1	HDEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	95871331	PWFRVJBLYHDWHP-TZBSWOFLSA-N	415.493	1.583	30	1	HDEF	
CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@@H]1N[C@H]12	169323224	IIRVNIYHMOQXIF-VAXFKTJZSA-N	400.395	1.111	30	1	HDEF	
C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1cccc(OS(N)(=O)=O)c1	1857773253	WURKNUPFWMTVEN-QGZVFWFLSA-N	420.443	1.939	30	1	HDEF	
C=C[C@H](C=Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccc(O)cc1	2356402274	CUHXHQAEPUNRAQ-WIYYMVNJSA-N	414.454	1.554	30	1	HDEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)CN	28259265	FBFAUZJZQKXEGH-IXOWOOARSA-N	403.414	1.356	30	1	HDEF	
COC1=C(CC[C@H]2CC(=O)c3c(O)cc(O)c(Cl)c3C2)C(=O)C(NC=O)=CC1=O	49679989	SUEGHYIIRWDVNT-SECBINFHSA-N	419.817	1.959	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4[C@H](C[C@@H]1[C@H]2O)OC(C)(C)O[C@H]1CCC(C)(C)[C@H]2[C@H](O)[C@@]3(O)OC[C@]142	238732706	ZMQMQOGLLZCWSG-VLUOZTMHSA-N	420.502	1.145	30	1	HDEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1S(N)(=O)=O)n(C)c(=O)n2C	587918436	ROHYFOQULHYGRG-UHFFFAOYSA-N	405.863	1.586	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356557483	QDFVQESOQXYKTD-WIKSGOJNSA-N	410.463	1.247	30	1	HDEF	
COc1cc(C/C(=N\O)C(=O)NCCS)cc(I)c1OC	44091375	QBEUTNOGJIPQFR-MHWRWJLKSA-N	424.260	1.727	30	1	HDEF	
N#Cc1cnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c2ccccc12	84687929	OOBFVBSOGDEMOA-PXNSSMCTSA-N	422.558	1.492	30	1	HDEF	
C[C@]12CC[C@@H]3[C@@]4(C=O)CC[C@H](O)C[C@]4(O)CC[C@@]3(O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	2356417906	QEEDOPNTJTXXMG-HLUDTCGWSA-N	420.502	1.013	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C=C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C=C(C)COC(C)=O)[C@@H]12	2356639279	KNPLDBVAZDMGMU-IEATVEBOSA-N	418.442	1.542	30	1	HDEF	
CO/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N\OC)cn2)nc1	43077725	WDLZICWTJSUBIE-UHFFFAOYSA-N	402.455	1.638	30	1	HDEF	
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)[C@H](C)C1=O	169715183	LAUJOCOHSBXAQU-TYANYSCSSA-N	419.488	1.732	30	1	HDEF	
CCOCc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1	219297029	ABSBTIIBDKCMEG-QOIOWGMHSA-N	412.469	1.634	30	1	HDEF	
CN(C)CC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1	220992752	DBJBEECEDABEEC-UHFFFAOYSA-N	409.494	1.519	30	1	HDEF	
CCC[C@H](C)/C=C/C(=O)[C@](C)(O)CC[C@H](O)[C@](C)(O)[C@H](O)C[C@H](O)[C@](C)(O)CC	238731318	ROJKRLZBQTVDQH-OTOXSGAJSA-N	418.571	1.464	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(C)=C1C=C[C@@](C)(O)[C@@H]12	238751440	VEADPODAIDAGDS-AMGZTXOWSA-N	418.442	1.372	30	1	HDEF	
Cc1ccc(S(=O)(=O)N2CCC(c3nc4nc(C#N)c(C#N)nc4[nH]3)CC2)cc1	586954435	IGKNGYODBAEWBG-UHFFFAOYSA-N	407.459	1.973	30	1	HDEF	
C=C(C)[C@@H]1CC=C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1	1772652286	GZBJYWLKANIMIX-CDUMDVBJSA-N	401.467	1.152	30	1	HDEF	
CC(=O)O[C@@H]1[C@H](Oc2ccc(CC#N)cc2)O[C@@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	14502920	CRZLVGUYFBECND-FZRWCWQDSA-N	405.403	1.671	30	1	HDEF	endogenous,in-man
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@H]3O[C@@]32C)[C@@H]1C	100303076	URGUBECARCAPRI-OQBVCFGOSA-N	417.458	1.513	30	1	HDEF	in-vitro
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@@H]12)C[C@@H]3OC(C)=O	138733491	FFEWGNMVSRKASV-ZLUAEICASA-N	408.447	1.801	30	1	HDEF	
C=C(C)[C@H]1C[C@H]2O[C@@](O)(/C(C)=C/C(=O)/C=C(/C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O	169310773	HMJCTYOUGGYKMA-UJMNDKRTSA-N	418.442	1.516	30	1	HDEF	
CO[C@@H]1[C@H](OC(=O)C=C[C@@H]2O[C@@H]2C)CC[C@]2(O)CO[C@](C)([C@@H](O)CC=C(C)C)[C@H]12	2356334935	PYDIXUYHVOZYTI-CVQDTJTRSA-N	410.507	1.904	30	1	HDEF	
C=C1CC[C@@H]([C@](C)(CC[C@@H](O)C(=C)C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)C[C@@H]1O	2356567228	MUWIWDWELLKLAD-YAWPOEEYSA-N	400.512	1.024	30	1	HDEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)c3ccccc3)S(=O)(=O)[C@H]12	3916899	CHAALFMUJSBWLN-YJLNNSPDSA-N	421.471	1.670	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)[C@H]21	38877927	UODLJGOMPZCURJ-ZYRLFZHTSA-N	406.431	1.723	30	1	HDEF	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc3c(c2)OCCO3)c2ccccc21	71318847	JXZKYFIEYCKTOP-OAHLLOKOSA-N	401.378	1.999	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@H](C)C2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1	40936639	ZIJKHFBDBBYMRR-SNVBAGLBSA-N	403.412	1.779	30	1	HDEF	
COc1ncc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc2)c(OC)n1	82065272	VAZRKNQREDDILT-KRWDZBQOSA-N	411.462	1.945	30	1	HDEF	
O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	95797090	VCUIMTGMOAETOU-KCZVDYSFSA-N	402.454	1.049	30	1	HDEF	
COCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95874276	PUWOUSAKVYRTJC-ARNLJNQMSA-N	419.525	1.879	30	1	HDEF	
CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H](C#N)CC(N)=O)cc1	653793813	ATQYPOFUDBHPST-HOCLYGCPSA-N	406.508	1.021	30	1	HDEF	
CCOC(=O)C1=C(NN=C(C#N)C#N)N=C2NNC(C)=C2[C@H]1c1ccc(N(C)C)cc1	1857654090	CPODIDHEJGBBOF-QGZVFWFLSA-N	418.461	1.398	30	1	HDEF	
COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCN(C)CC3)nc21	4239041	PNMCTSHRSNGWTR-UHFFFAOYSA-N	405.462	1.123	30	1	HDEF	
CC(C)[C@H](N)C(=O)OC[C@@H]1S[C@H](CC=O)S[C@@H]1COC(=O)[C@@H](N)C(C)C	96888307	PGZLSVXBGJBNAU-AICCOOGYSA-N	406.570	1.172	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@@]12C	13783470	OHCQJHSOBUTRHG-RMKTXRLGSA-N	410.507	1.520	30	1	HDEF	
O=C1CNCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2	103302833	ONOILFOKUNXXDQ-CQSZACIVSA-N	413.268	1.732	30	1	HDEF	
COc1ccc2c(c1Cl)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2	143611502	HUYCTIMCXRMSCV-HXUWFJFHSA-N	410.817	1.329	30	1	HDEF	
Nc1ccc(S(N)(=O)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896204	MLJNBEWKUWNUBQ-UHFFFAOYSA-N	412.298	1.933	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]3(C)[C@H](O)[C@@H]12	2356518279	LLCAOOIKCKWJRE-FQGUMUBPSA-N	422.474	1.292	30	1	HDEF	
CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)[C@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)O	2356696398	XHUWOZSYNQDIPZ-NNWRFLSQSA-N	417.458	1.320	30	1	HDEF	
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccccc3F)cc2)CCOCC1	27081830	OGAPQRGMHIGAGP-UHFFFAOYSA-N	410.423	1.951	30	1	HDEF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(S(C)(=O)=O)[C@H]3CO)cc2)cc1	95898297	DINYZOMRIFESDL-HSALFYBXSA-N	413.499	1.667	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	169290298	QGXSKKOWDFZPIV-QWPQAJQKSA-N	420.458	1.762	30	1	HDEF	
CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cc(C)c(=O)[nH]c1=O	169716923	RODPFHDKOVCRPV-XZKMEQPCSA-N	412.483	1.148	30	1	HDEF	
CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@H](N)CCCN=C(N)N	253634119	BIHZDNTYLFSMCY-KIQACKJLSA-N	401.555	1.604	30	1	HDEF	
C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	473097022	BRJDKRTYDQZTAY-KAEFDWCQSA-N	404.503	1.754	30	1	HDEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccnc(O)c3[nH]2)cc1	586959029	MZLHIBFQBXOTSH-UHFFFAOYSA-N	407.448	1.911	30	1	HDEF	
CO[C@H]1[C@@H]2[C@@](C)([C@H](O)CC=C(C)C)OC[C@@]2(O)CC[C@H]1OC(=O)C=C[C@@H]1O[C@@H]1C	2356334937	PYDIXUYHVOZYTI-TWVLCLAISA-N	410.507	1.904	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@H](OC(C)=O)C[C@](C)(O)C=C2OC(=O)C(CO)=C21	2356402392	GDVYNDCBHXBMIJ-NVAPDCRFSA-N	406.431	1.627	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(=O)CC(C)C)C[C@@H](OC(C)=O)C=C(CO)C(=O)C[C@@H]12	2356771084	PKRVXIIZNSTWTA-WSTZPKSXSA-N	420.458	1.813	30	1	HDEF	
CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSC(C)C)[C@@H](O)[C@H]3O)c2n1	13472027	RAMDKBQLXPYWQW-BGIGGGFGSA-N	405.524	1.711	30	1	HDEF	
CNC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OC	27179304	LTWUBSWYEHRPBA-KLRIFPEDSA-N	403.414	1.227	30	1	HDEF	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1	36287381	MGSUQMDEOVWSSY-FXAWDEMLSA-N	416.499	1.775	30	1	HDEF	
Cc1c(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C	40466080	ZHUCBYHEKJCVPB-QGEJRGBOSA-N	422.445	1.910	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccnc(SC)n3)CC(=O)NC1=O)C2	96173718	UFDBFMDXPBFVBG-NRFANRHFSA-N	422.466	1.248	30	1	HDEF	
CC(=O)O[C@@H]1C[C@H](C)[C@]2(C)C[C@H](C3=CC(=O)OC3)O[C@@H]3CC(=O)[C@]4(CO4)[C@]1(C)[C@H]32	2356468628	KGKAZCQJULPZCQ-JJNQOQHCSA-N	404.459	1.969	30	1	HDEF	
C=CCN(C)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(N(C)C)cc3)S[C@H]12	2356818480	DUHBZDYLVBLODC-MDMSPXHWSA-N	404.536	1.391	30	1	HDEF	
CCCCCCCCCC(=O)O[C@@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H](CO)[C@H]1O	43598219	RODPFHDKOVCRPV-RUENVJTFSA-N	412.483	1.148	30	1	HDEF	
C=CC[C@@H](NS(C)(=O)=O)C(=O)NCCc1ccc(OCC#CCC)c(OC)c1	103182368	FDJAWPOSXPLEAR-QGZVFWFLSA-N	408.520	1.640	30	1	HDEF	
C#C/C=C\C[C@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@@H](O)[C@H](OC(C)=O)C[C@H]1OC(C)=O	140617176	YMPWPCCKHJEKMC-XHHYXZFCSA-N	410.463	1.680	30	1	HDEF	
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	254013054	OSKSRZJTOIVWJT-UIVYVLBTSA-N	416.518	1.858	30	1	HDEF	
COc1cccc2c1N1C(=O)C=C3OC[C@@H]4O[C@@]45CN(C)CC[C@@]24C(=O)C[C@H]5[C@H]3[C@H]14	2356413531	CJXJFPZVDOJEAR-NSVLXUMSSA-N	408.454	1.254	30	1	HDEF	
C=CCc1ccc(O[C@@H]2O[C@H]([C@@H](O)CCCO)[C@H](O)[C@@H](O)[C@@H]2OCCCCC)cc1	2356540147	NKYGBRVAICAKJL-HZMAHWLLSA-N	424.534	1.949	30	1	HDEF	
CCCCNC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2ccccc12	27898879	NRUOQECZKQTCDY-QGZVFWFLSA-N	419.551	1.457	30	1	HDEF	
C#CCn1c(=O)n(CCN2CCN(c3ccccc3OC)CC2)c(=O)c2cscc21	29475234	STWNMRGWNNCCFX-UHFFFAOYSA-N	424.526	1.689	30	1	HDEF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3O	84635895	OKAHNPVYDMMABJ-GVUXCTFGSA-N	404.459	1.609	30	1	HDEF	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1C[C@@H]2O[C@](C)(O1)[C@@]1(C)O[C@H]1[C@@H]2O	198564166	LPAAPNGEFDCKHG-PQSUYKGESA-N	405.447	1.058	30	1	HDEF	
COc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C[C@H]2C(=O)NO)cc1	261171640	TVHNMQFVUGWIID-IBGZPJMESA-N	419.503	1.466	30	1	HDEF	
CCOC(=O)C1=C(NN=C(C#N)C#N)N=C2NNC(C)=C2[C@@H]1c1ccc(N(C)C)cc1	1857654089	CPODIDHEJGBBOF-KRWDZBQOSA-N	418.461	1.398	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(CO)=C(Cl)C(=O)C3=C(C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356722961	UYQGWIPKURAUPZ-GUDQWRGPSA-N	408.834	1.337	30	1	HDEF	
C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@]4(O)CCCC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	96901091	MCVOHUJEDFIRQZ-OMCNTIPVSA-N	404.503	1.898	30	1	HDEF	
CS(=O)(=O)NCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1	202403553	FEUICPFDFIIJQU-UHFFFAOYSA-N	415.427	1.834	30	1	HDEF	
Cn1c(=O)c2nc(SC/C(=N/O)c3ccc(Br)cc3)[nH]c2n(C)c1=O	1857542687	QMERXYUTIZNTAX-GRSHGNNSSA-N	424.280	1.693	30	1	HDEF	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	3340762	ZTMRESZQNUGLTB-PRRDBKRISA-N	417.443	1.097	30	1	HDEF	
N#Cc1ccc(N(Cc2ccc(Cl)c(OS(N)(=O)=O)c2)n2cnnc2)cc1	28701925	FVAUUDOGAUSBJQ-UHFFFAOYSA-N	404.839	1.855	30	1	HDEF	
C[C@@H]1CN(c2ncc(F)cn2)CCN1c1ncc(OCc2ccncc2C#N)cn1	84740825	AMHHRGZLTPMKNL-CQSZACIVSA-N	406.425	1.966	30	1	HDEF	
C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	195346522	OSKSRZJTOIVWJT-NNBUUVTISA-N	416.518	1.858	30	1	HDEF	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	199650107	URGUBECARCAPRI-MVUYIVJBSA-N	417.458	1.513	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238778390	JEQINSIZULHQFJ-SZTQGCOCSA-N	420.458	1.764	30	1	HDEF	biogenic
CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@H]4C(C#N)=NN[C@H]4C=C3)CC1)C2	261089814	DHCQVZRRSYYWJJ-SJORKVTESA-N	419.489	1.075	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@H]2CC[C@@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21	2356454533	OUILZDWHSCZVKI-XTCWOQMQSA-N	406.431	1.867	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(COC(C)=O)C[C@@H](OC(=O)C(=CCO)CO)[C@@H]12	2356765810	QJWIYDRMCKAHEA-UAFMIMERSA-N	418.442	1.137	30	1	HDEF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(N)=O	13731960	CVVQDESVICJNGB-IKGGRYGDSA-N	409.552	1.305	30	1	HDEF	
COCC1(COC)Oc2ccc(C#N)cc2[C@@H](/N=C(/NC#N)Nc2ccccc2)[C@@H]1O	27215975	YKICMGZHNRITPM-UXHICEINSA-N	421.457	1.923	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	27553874	OHCQJHSOBUTRHG-HOCHEVCGSA-N	410.507	1.520	30	1	HDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](OC(C)=O)[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1C[C@H]3O	71318844	RWFBEOGYZQEHMD-ANZJAFSJSA-N	406.475	1.702	30	1	HDEF	
C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(C)=O	96928466	GBWSOZILVHIOTA-HUAGGLHYSA-N	404.459	1.766	30	1	HDEF	
CN1CC[C@@H]2CN(c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)C[C@@H]21	219313823	IJCSTYFRTDTKAN-MVCAKEEGSA-N	411.525	1.657	30	1	HDEF	
C[C@H]1COc2ccc(C#C[C@]3(O)CCCN(C)C3=O)cc2-c2nc(C(N)=O)sc21	219472353	OMGDQBYEQUXTIU-LAJNKCICSA-N	411.483	1.740	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(Cl)nc3[nH]2)cc1	586940388	ONQPDIWGNVRWQH-UHFFFAOYSA-N	404.839	1.078	30	1	HDEF	
C#CCN1C(=O)N(CC#C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	5827983	HWOINVSGNIWHKK-LWSSLDFYSA-N	402.494	1.935	30	1	HDEF	
N/C(=N\C(=O)C[C@@H](c1ccc(F)c(F)c1)c1ncc[nH]1)NCCCc1c[nH]cn1	40894568	DGJMWXIXZSWRLP-AWEZNQCLSA-N	401.421	1.997	30	1	HDEF	in-vitro
CCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	138036999	YGMDMOWHQHQBIL-AEVYOOLXSA-N	421.498	1.712	30	1	HDEF	
C/C(=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)O)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O	238781288	JXBHTGKVYMFQBT-DWZMRKESSA-N	401.415	1.769	30	1	HDEF	
C/C(=N\n1c(N)cc(N)c(C#N)c1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	66099805	LJYWXKGVKZJGMU-YDZHTSKRSA-N	414.491	1.331	30	1	HDEF	
CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccccc1C(N)=O)C(=O)N2	145939452	QXKPWVJCAMAIBU-UHFFFAOYSA-N	401.448	1.241	30	1	HDEF	
CC(C)=CCC[C@]1(C)O[C@@H]1Cn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1	169331280	XWIODIOSTMLIGU-OCCSQVGLSA-N	409.316	1.406	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H](OC(=O)[C@H](C)CC)[C@@](O)(C(=O)C[C@H](C)OC)[C@@H](C)C(=O)C[C@H]12	2356447738	BXKGAYOASXGOFL-CLNQPJJASA-N	410.463	1.376	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)O)C(=O)[C@]12C	2356464419	IQMXQTINOPSJMU-HXUWFJFHSA-N	401.371	1.243	30	1	HDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3c2ccc(F)c3C)C1=O	13740619	SFTGOKOOQOOBTH-GSTVHYHFSA-N	424.384	1.552	30	1	HDEF	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1CN	27108030	BJMCACKEORBTAQ-KLRIFPEDSA-N	418.425	1.580	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	34171864	QGXSKKOWDFZPIV-UUZZQIOESA-N	420.458	1.762	30	1	HDEF	
C=C(CN(CC(=C)S(C)(=O)=O)[C@@H]1C[C@@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O	40651553	DCUZXHTUJCEBLQ-GVDBMIGSSA-N	407.598	1.981	30	1	HDEF	
CN(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccccc4)CC(=O)N3[C@H]2CO)cc1	95795602	ZQFRQLIUSFSJPL-GPXNEJASSA-N	417.509	1.411	30	1	HDEF	
C=C1[C@H](O)[C@@]23[C@H]4[C@@H](O)C[C@H]1[C@H]2O[C@@H]1O[C@]3(O)[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]241	2356427183	RJFSBZATPUTEOM-KSZIURPSSA-N	406.475	1.102	30	1	HDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H]3[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356655131	YKMGQINTLWXISC-XOIMKIFYSA-N	420.458	1.356	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Cl)cnc3[nH]2)cc1	586940109	IVBPBZSSOBGXJH-UHFFFAOYSA-N	404.839	1.078	30	1	HDEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(N)ncc3[nH]2)cc1	586960488	YHUOLSOPXDGHOP-UHFFFAOYSA-N	406.464	1.787	30	1	HDEF	
COC(OC)C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1	1857762097	BAEBOEILJIPDEA-LZHZSBQWSA-N	420.414	1.341	30	1	HDEF	
C#CCN(C)C(=O)C[C@@H]1c2[nH]c(=NC)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356389963	MFPYIHGHSVPTPI-SDFHGERASA-N	405.564	1.504	30	1	HDEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C	95715208	ZWVQEPOLYSDTGJ-TXPKVOOTSA-N	424.563	1.139	30	1	HDEF	
Cn1c(Cl)c(/C=N/NC(=N)N)c2cc3c(/C=N/NC(=N)N)c(Cl)n(C)c3cc21	653831348	WBWPNNPWRXHGKE-QVKIOAGYSA-N	421.296	1.611	30	1	HDEF	
COc1ccc2c(c1O)N(C(C)=O)[C@@H]1C[C@H]3CCN(C)CC[C@]21C(=O)[C@]31O[C@H]1C	2356424460	PCKNNBQTKQWZDD-YZNMLJQYSA-N	400.475	1.846	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H]3[C@@H](OC(C)=O)C[C@](C)(O)[C@H]2[C@]32OC(=O)C(COC)=C12	2356429705	FSSSQHDJVJJCMQ-DUNCECMVSA-N	420.458	1.455	30	1	HDEF	
CC[C@@H](C=CC=CC=CC(=O)c1c(O)c(C2(O)CCC(O)CC2)cn(O)c1=O)CO	2356693084	WXLPIUFTKBWEGE-KKWNJKKUSA-N	419.474	1.784	30	1	HDEF	
C=C[C@@]1(C)C[C@H](O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	27554357	VEIWENYQIDHOIY-NDMIEIBESA-N	412.523	1.312	30	1	HDEF	
CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(C)(C)C	26939249	XWXXVHYNTNIDBW-FGTMMUONSA-N	415.490	1.142	30	1	HDEF	
N/C(=N\O)c1c(Cl)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12	38171262	INHHFVHTXSGRGK-IDTAVKCVSA-N	410.641	1.308	30	1	HDEF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](C#N)N(S(C)(=O)=O)[C@H]3CO)cc2)cc1	95898296	DINYZOMRIFESDL-AABGKKOBSA-N	413.499	1.667	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)C(=O)CCC(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	40718872	KYKQKZPVGFJUKT-PVHSXGAPSA-N	408.491	1.728	30	1	HDEF	
CCCCOS(=O)(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1	1857562214	QYGCADKYWFBYQC-GVDBMIGSSA-N	418.560	1.351	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(O)[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	2356394591	DOLGSWNTGPHAQN-ICAIUHKLSA-N	418.442	1.708	30	1	HDEF	
CC=C(C(=O)OC)[C@@H]1C[C@H]2OC(=O)[C@@]1(C=O)[C@]13CCN(C)[C@]21N(C)c1ccccc13	2356481374	NSPNSWRQPIWQBJ-HUDOHWAWSA-N	410.470	1.656	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(COC(CCC(=O)O)=C2)C(=O)[C@@]1(C)O	2356654326	QWCDUMBXCJTJDP-IERDGZPVSA-N	418.398	1.731	30	1	HDEF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)O	11686451	VPJAVANMJXMGDB-IKGGRYGDSA-N	410.536	1.904	30	1	HDEF	
C/C(=N/NC(=N)N)c1cc(NC(=O)COc2ccccc2)cc(/C(C)=N/NC(=N)N)c1	66258611	PXAOGFDGXBTDQU-MKMZHBJZSA-N	423.481	1.118	30	1	HDEF	
Cn1cnc([C@](C)(O)C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)c1	215751847	XZFRBHYYMXVUQF-HXUWFJFHSA-N	412.446	1.976	30	1	HDEF	
CC(=O)OC[C@]1(C)[C@H](O)CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@@H](O)[C@H]21	2356443870	CCKUOYDCCGWXEK-JKORXLELSA-N	412.523	1.507	30	1	HDEF	
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)C	13776922	VWIDRIAWTQJPLN-KDOFPFPSSA-N	402.495	1.841	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(=O)[C@H](C)CC)C[C@@H](OC(C)=O)C=C(CO)C(=O)C[C@H]12	2356380603	LTIMCRDLRYFHGE-QBBVKUELSA-N	420.458	1.813	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C=CCO)=CC2=CC(=O)[C@]1(C)O	2356408597	KKSKNERURMTALE-VMRPVKRXSA-N	402.399	1.271	30	1	HDEF	
C=CC(C)(C)[C@]12C[C@]3(O)C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@H]1Nc1ccccc12	2356482287	KZSZQDUCTFQAES-COPCDDAFSA-N	405.458	1.703	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C(=CCO)CO)CC(COC(C)=O)=C1CC=C(C)[C@H]12	2356765811	QJWIYDRMCKAHEA-YSTOQKLRSA-N	418.442	1.137	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)Cc4ccc(O)cc4)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12	5766676	QCDLLIUTDGNCPO-AEMJNJESSA-N	410.422	1.782	30	1	HDEF	in-vitro
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CCNC3)c21	40429676	ATYOXMQKXVJYSG-GFCCVEGCSA-N	411.466	1.194	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)OC(C)=O)[C@@H]12	238777332	KFCKDZJAJBJSKU-PISPGCPMSA-N	406.431	1.483	30	1	HDEF	
Cc1nc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@H](O)CO3)no1	473244923	PVHXTQBIEWDJMW-BUXKBTBVSA-N	412.427	1.285	30	1	HDEF	
CC(=O)OCC1=C2[C@H](C[C@H](C)[C@H](OC(C)=O)CC[C@]3(C)O[C@H]3[C@@H]2OC(C)=O)OC1=O	2356695097	SVIJINNBMDYFKW-FSARJRLYSA-N	424.446	1.612	30	1	HDEF	
C#CCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	43015817	XYSFPLIBKRTVCN-PGMHBOJBSA-N	408.327	1.452	30	1	HDEF	
Cn1nccc1Cc1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2	215769400	YEIUTWFMRCCWQY-UHFFFAOYSA-N	423.448	1.627	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](OC(C)=O)/C(CO)=C\[C@@H]2OC(=O)C(=C)[C@@H]21	238767801	SMJYDOJVRWBLPE-WSNPLJAGSA-N	406.431	1.374	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	257475513	LOQBOYSPYWSYGO-ZGSKVVEESA-N	424.490	1.744	30	1	HDEF	endogenous,in-man
N#CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccc(Cl)c1	299834690	VEJLVHSRJODKDC-SFHVURJKSA-N	412.877	1.366	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@](C)([C@@H](C)O)OCC(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356287653	NCAKRLCHHKDUKE-HTTMHYQTSA-N	408.447	1.620	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(=CC)CO)[C@H]12	2356477308	RDZDKJXIRQNZFT-YNBFPDEDSA-N	420.458	1.764	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C(=O)OC)=CCC[C@]1(C)O[C@@H]21	2356677634	HAWFEKXNFPYSDV-FZBLHHDESA-N	406.431	1.374	30	1	HDEF	
CCCCCC[C@@H]1O[C@@]23CC[C@H](O)[C@]4(O)OC5=C(C(=O)[C@H](O)CC5)[C@H](C[C@H]1O2)[C@@H]34	2356681176	KBMYUOJGZWMLOK-WLIXMYCXSA-N	408.491	1.925	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C3=C[C@@H](O)OC3)[C@@H]12	2356692558	BPXQFTVSXNBJTB-UJMXGEILSA-N	418.442	1.889	30	1	HDEF	
CCO[C@H]1C[C@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)[C@@H]3O[C@]3(CO)[C@H]2[C@H](OCC)O1	35032733	YHNVNIVDFFAESM-PDVDFUCTSA-N	424.446	1.448	30	1	HDEF	
CCS(=O)(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1	220972103	ZLQQASUCQVPAFJ-UHFFFAOYSA-N	416.507	1.780	30	1	HDEF	
CCOC(=O)c1nn(-c2ncnc3c2c(Br)nn3C)c(OCC)c1C#N	587876247	MVGJTVZPGMOALD-UHFFFAOYSA-N	420.227	1.759	30	1	HDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC/C(=N/OC)[C@](C)(N)C3)c(F)c21	45303309	FZPVCWZENTXCIZ-AYBNGVQBSA-N	408.405	1.928	30	1	HDEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)C(=O)C=C(CO)O[C@@H]2CN1CCOCC1	962946899	MGNJPEGWDILKDK-AECOYVPUSA-N	411.502	1.464	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@H]21	2356531548	COBQTOZVOKAIHU-NUVQVEHOSA-N	418.442	1.231	30	1	HDEF	
C=C1C(=O)[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H]1O[C@]21C	2356783689	LWZIBQYIQKTBQF-JYDIOSNRSA-N	416.426	1.438	30	1	HDEF	
CO[C@@H]1C[C@]2(CC[C@@]3(O2)[C@]24CCC[C@@H](C(=O)OC2)[C@H]4[C@H](OC(C)=O)C[C@@]32CO2)CO1	2356353010	GCODRCOAJBAVSS-ZBFLUBEFSA-N	422.474	1.731	30	1	HDEF	
O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2F)cc1	13441611	MAHFPNFDBUALNZ-KBXCAEBGSA-N	424.450	1.424	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	95794987	JSCPLXPGRJXWAZ-QZNHQXDQSA-N	424.522	1.211	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@H]2CC[C@H](O)[C@]3(CO3)[C@@]21CO	238733450	YPSVWLQFDWURMS-MOKFWHHHSA-N	420.458	1.744	30	1	HDEF	
CC/N=C(/N=c1nc2[nH]n(C)cc2c2nc(-c3ccco3)nn12)NCCCN(C)C	473119270	AJAAGHYTDBRMNZ-UHFFFAOYSA-N	410.486	1.022	30	1	HDEF	
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cc(C#N)ccc21	1772634687	QYPSPXDLWDWBPE-HZPDHXFCSA-N	411.439	1.668	30	1	HDEF	
COC(OC)C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)[C@H]2CO1	2356332224	BAEBOEILJIPDEA-NVMYHKGLSA-N	420.414	1.341	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@@]3(OCC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@H]12)O3	2356549649	CQMHDUOGTKOQML-RRLDHYOWSA-N	424.490	1.637	30	1	HDEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])/C(O)=N/S(=O)(=O)c1ccccc1	13863193	MZQWLMIKEBSAEU-LBPRGKRZSA-N	422.419	1.594	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C)=O)cc3)NC(=O)NC1=O)C2	64560749	WJCXDUFRUQUBIL-HSZRJFAPSA-N	417.421	1.484	30	1	HDEF	
COC(=O)c1nnn([C@@H]2COC3=C(Cl)C(=O)C(=O)c4cccc2c43)c1C(=O)OC	96934566	UFXXCUQHAQVYMM-SECBINFHSA-N	417.761	1.144	30	1	HDEF	
CC#CCOc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(CCO3)N=C(C)C(N)=N2)cn1	169708520	LGQYIGQUEVQRCI-OAQYLSRUSA-N	404.430	1.898	30	1	HDEF	
CC=C(C)C(=O)O[C@H]1[C@@]23O[C@@H]2C[C@@H](OC(C)=O)[C@@H](C)[C@@]3(C)CC2=C(C)[C@@H](O)O[C@]21O	2356420100	OFOIXWJEIIJXIB-YSOCFOIKSA-N	422.474	1.737	30	1	HDEF	
C=C1[C@H]2C[C@H](O)[C@H]3[C@@]4(COC(C)=O)[C@@H](C=O)C(C)(C)CC[C@H]4OC(=O)[C@@]3(C2)[C@@H]1O	2356680050	SDGHSGBMLDNKAV-TZDVMRONSA-N	406.475	1.401	30	1	HDEF	
N#Cc1ccc(/C=C/c2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1	73157284	UHRABTHUORAMPK-JIAWYYOESA-N	401.854	1.269	30	1	HDEF	
C=C[C@](C)(O)C(=O)O[C@@H]1C[C@]2(C)CCC=C(C(=O)OC)[C@@H](O2)[C@H]2OC(=O)C(=C)[C@@H]21	238775672	MIZWRTJIIRMVJE-CGZTVDABSA-N	406.431	1.374	30	1	HDEF	
COC1=C[C@@H](C)[C@H]2[C@@H](O)[C@H]3O[C@H](O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@]43C)[C@@]2(C)C1=O	255203117	CPUBPWSAEZJWMG-XSKIPPOQSA-N	410.507	1.104	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356453383	WGMYFLYYIREESS-YWIXEDFESA-N	422.474	1.988	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@H](OC(=O)[C@H](C)CC)[C@@H]12)O3	2356741462	OEKVPPIIFHRGBC-RSSMQHJTSA-N	410.463	1.247	30	1	HDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H]3[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C/C)[C@@H]12	95919040	YKMGQINTLWXISC-YASIBEGASA-N	420.458	1.356	30	1	HDEF	biogenic,in-vitro
CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc3c(ccn3C)c2)cc1	473227450	IZTRZLWEKWVVKR-JOCHJYFZSA-N	408.458	1.927	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)C[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](OC(C)=O)[C@]3(C)[C@@H](O)[C@@H]12	2356570843	XXVFVBNBSVLKMY-BVKSIYBKSA-N	408.447	1.046	30	1	HDEF	
CC(=O)OCC=C(C)C(=O)O[C@@H]1C(=O)C(COC(C)=O)=C[C@@H](OC(C)=O)[C@@H]1C(C)C	2356716641	SVLRTDXESNSEIT-HBFSDRIKSA-N	424.446	1.684	30	1	HDEF	
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCOCC1	13745087	ROZJFWBHYHIGMW-HOTGVXAUSA-N	424.519	1.124	30	1	HDEF	
CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	95898660	LYYREMJMDQKNES-XIVBQZFQSA-N	415.490	1.822	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(Cl)cnc3N)CC(=O)NC1=O)C2	96173716	YNFFJCNYMKDEMZ-OAQYLSRUSA-N	424.844	1.366	30	1	HDEF	
CN1C(=O)/C(=N\Nc2ccccc2[N+](=O)[O-])c2cc(S(=O)(=O)N(C)C)ccc21	200775381	GCROTXMLGDJEHW-MNDPQUGUSA-N	403.420	1.638	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C2=CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	238748996	FRUDCXFMEKMPEW-MHLJCVFXSA-N	404.415	1.992	30	1	HDEF	
COC(=O)[C@H]1C2=C(C(=O)[C@]3(C)C(=O)C[C@](C)(O)[C@H]23)[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O	238768675	QIWPOBSSXXDHFZ-ASLPHOSDSA-N	416.470	1.753	30	1	HDEF	
CCN(C(=O)CO)[C@H]1CN(/C(=N/CCC2CC2)NC#N)N=C1c1ccc(Cl)cc1	653886005	TYUIWCLYIDJSSB-KRWDZBQOSA-N	416.913	1.796	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)/C(=C\CO)CO)[C@@H]12	1857636520	XYPJAWWDSQFSQA-WBQXWJAVSA-N	420.458	1.525	30	1	HDEF	
COC(=O)c1sc(C)nc1NC(=O)/C(=N/Nc1ccccc1C(=O)O)C(C)=O	1857655792	UJDIQKUKZXFHOG-CIAFOILYSA-N	404.404	1.932	30	1	HDEF	
Cc1ccc(NC(=O)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)/C2=N\NC(N)=S)cc1	103010504	DBNCGPLWFGPRTN-XKBVJOOISA-N	409.471	1.621	30	1	HDEF	
C[Si](C)(C)C#Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)s1	195481215	JLMXVESCHDEXEX-SQWLQELKSA-N	406.536	1.135	30	1	HDEF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C#N)ccc4[nH]3)cc2)CC1	586956769	HEUPFLDMJIZABE-UHFFFAOYSA-N	409.471	1.954	30	1	HDEF	
CC(=O)OCc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1	1857566188	JJAXHPGTQNKPTQ-INIZCTEOSA-N	418.454	1.050	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](OC(C)=O)C[C@](C)(O)[C@@H]3[C@@]23OC(=O)C(COC)=C13	2356529293	AEUZJLCKMSRIGV-WGSZKLJFSA-N	420.458	1.455	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@]4(CO)C(=O)O[C@@H]5CC[C@H](C)[C@]1(C)[C@@]5(O)C[C@@]24O3	2356540944	CLGSNTIARXYWGA-SKSDDZPMSA-N	418.486	1.807	30	1	HDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCCCSC)C(=O)NO)C(C)(C)C	13802393	IJOIQQOSGYLGFI-QLFBSQMISA-N	418.604	1.142	30	1	HDEF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4(C(=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OC(C)=O	84635897	DCPXDPSGPLBJJA-WHKVCIMCSA-N	402.443	1.817	30	1	HDEF	
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2ccc(CC#N)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	85909131	CRZLVGUYFBECND-HMUHJSPBSA-N	405.403	1.671	30	1	HDEF	in-man
CC#CCOc1cnc(C(=O)Nc2cccc([C@@]3(C)CC(=O)N(C)C(N)=N3)c2)cn1	142095439	RAZCVUGUPNQOCM-OAQYLSRUSA-N	406.446	1.523	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC[C@@H](C)O)C(=O)[C@]12C	2356760774	MKWRJUDSHLVUAW-IJSAXESFSA-N	401.415	1.539	30	1	HDEF	
COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1	103990263	BAWYWQXBLXAUTG-LCPUNJGISA-N	423.469	1.844	30	3	HDEF	
Cc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1	13492537	GRYWUGBESIFDLU-UXHICEINSA-N	416.522	1.977	30	1	HDEF	
O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)COc2ccccc21	29479838	BLWJOUOTJGBSKF-CVEARBPZSA-N	414.483	1.770	30	1	HDEF	
O=C1CN(CCCc2ncc[nH]2)C(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1	40424772	UTEQEBWVEIOTSC-OAQYLSRUSA-N	422.466	1.120	30	1	HDEF	
CN=c1[nH]c(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1ccnn1C	1857564844	FAPFURFWEKDCEB-CQSZACIVSA-N	405.466	1.482	30	1	HDEF	
C=C(CCC=C(C)C)CCO[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356447634	YRYNFWXCIFYHLE-RMMWZPCPSA-N	400.468	1.637	30	1	HDEF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)CN(C)C(=O)c2ccccc2)C1	4547233	QICUBVUVGGSHBC-MOPGFXCFSA-N	414.506	1.575	30	1	HDEF	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC(C)C)cc3)[C@H]2C1	95794990	MHQXSJVOHFTYKR-SBHAEUEKSA-N	404.532	1.405	30	1	HDEF	
COCCOc1cc2ncnc(NC3=CC(=O)C(OC)=C(OC)C3=O)c2cc1OC	138802635	UFGDSZDVVFEFRJ-UHFFFAOYSA-N	415.402	1.616	30	1	HDEF	
C=C[C@](C)(O)[C@H]1O[C@@H](O)[C@]2([C@@H](C)CC[C@@]3(C)[C@@H]2CC(=O)[C@@H]2O[C@@]23C)[C@@H]1OC(C)=O	169578270	HQMWDWMOOTXYIX-VOTUAMANSA-N	408.491	1.741	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C(=O)OC)=CCC[C@]1(C)O[C@H]21	2356677635	HAWFEKXNFPYSDV-SXZQLVFWSA-N	406.431	1.374	30	1	HDEF	
C=C(O[C@@H]1[C@H](O)C=CC2=C(O)C(=O)C[C@H]21)C(=O)OCC(=C)[C@@H](O)C(=O)CCCCC	2356718298	QEUHGZGGGPRQOJ-WELBPKCISA-N	420.458	1.827	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C[C@@H](C)O)=CC2=CC(=O)[C@]1(C)O	2356719367	WKBBEOYRGCTFKF-LQJOOLGCSA-N	404.415	1.493	30	1	HDEF	
CC(C)C[C@@H](NC(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)NCC#N	82061419	QSQGNHOVBJULFM-QGZVFWFLSA-N	401.467	1.335	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Cl)ncc3[nH]2)cc1	586940099	IKHIXZCDVGUCLZ-UHFFFAOYSA-N	404.839	1.078	30	1	HDEF	
C/C(=C\C[C@@]12OC[C@H]3C[C@@H](C1=O)[C@H]1O[C@]14C(=O)c1c(O)cccc1O[C@]324)CC(=O)O	1857571494	IIPWIVOPSCAKKR-DHSUGKAHSA-N	412.394	1.643	30	1	HDEF	
Cc1c(C(=O)N2CCC(n3cccc3C#N)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857589025	ZIJRSDDCFMFGOU-UHFFFAOYSA-N	416.445	1.667	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(C)=C1C[C@@H]3O[C@]3(C)[C@H]12	2356613763	YBUYFISGJBZVBT-BGOVINJJSA-N	418.442	1.613	30	1	HDEF	
CCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4C[C@H]3CN4C(=O)CC#N)n2)cc1	1857580375	YUJXKTRZTBIDCL-IRXDYDNUSA-N	405.462	1.673	30	1	HDEF	
C=C(CO)C(=O)O[C@@H]1CC(COC(C)=O)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]21	2356495814	GDGXWVYJAZGPJE-GUDVDZBRSA-N	406.431	1.137	30	1	HDEF	
Cn1c(O)cc(=NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n(C)c1=O	2356874495	YWNKPFREEWLJAV-UHFFFAOYSA-N	416.200	1.465	30	1	HDEF	
O=C1C([N+](=O)[O-])=CC(Br)=C/C1=C\NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	168092627	FLHYGMBYAPXMHL-CSVZBYLYSA-N	406.192	1.204	30	3	HDEF	
C[n+]1cccc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)c3ccccc3)ccc21	40504232	SRPPPRKXETVQFP-IBGZPJMESA-O	419.509	1.455	30	1	HDEF	
CC1=C[C@@H](O)[C@H]2/C=C/CC[C@H]3O[C@@]3(C)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]13	100066243	ZVOOXIHXOLLLNG-GQTGYHGQSA-N	403.519	1.898	30	1	HDEF	
Cc1c(N/N=C2/CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C	100761084	ZHUCBYHEKJCVPB-RQUDRXCASA-N	422.445	1.910	30	1	HDEF	
CCOC(=O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OCC)c1C#N	169316049	DHIDLNDWMSUGOR-UHFFFAOYSA-N	401.297	1.580	30	1	HDEF	
C[C@@H]1CN(C(=O)O[C@@H]2CCOC2)CCN1c1ncc(OCc2ccncc2C#N)cn1	169322376	ZUDZPIGJFSGJEW-CRAIPNDOSA-N	424.461	1.758	30	1	HDEF	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@@H]5OCO[C@H]5[C@@H]([C@@]2(C)C1=O)[C@@]34C	238750339	MPKJVOULXZBGDT-URNVVOBZSA-N	406.475	1.822	30	1	HDEF	
C=CC[C@@H]1C=C[C@H](ON=CC[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@H](CO)O1	299813618	DFAJNIRHBRNCAO-SJFWLOONSA-N	423.462	1.458	30	1	HDEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12COC(CN1CCOCC1)=CC2=O	587594583	MXCRWLPWDXCDEB-REWPJTCUSA-N	423.421	1.908	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(C)=C1C=C[C@](C)(O)[C@H]12	2356504528	VEADPODAIDAGDS-JCJFOJLNSA-N	418.442	1.372	30	1	HDEF	
COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1OS(N)(=O)=O	28701900	WGOHCQJWHOBZSW-UHFFFAOYSA-N	400.420	1.211	30	1	HDEF	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H](c1ccccc1)CN2	82210613	HLYRWNDLQATJGC-QGZVFWFLSA-N	403.442	1.983	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc4c(c3[nH]2)CCCC4)cc1	586939643	CDIAZFDJPIKKDA-UHFFFAOYSA-N	423.498	1.908	30	1	HDEF	
C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@]2(C)OC(=O)[C@@](C)(NC(=O)/C=C/C(=O)O)[C@@H]12	53658244	WVVJWXDENDJFEC-CVHNVBPNSA-N	417.414	1.793	30	1	HDEF	
N#C[C@H](Cc1ccc(N2CCN3CCC[C@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219298545	HLJGWEHAZHBPGN-FFUNNMLOSA-N	411.525	1.801	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)CCC(=O)[C@@H](C)[C@H]1O	238768776	NSLJTGZGTOMNNG-MYIKBXICSA-N	406.431	1.566	30	1	HDEF	
O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)N=c1cccn[nH]1)NO	1911582609	UIWGHQLFLNDGKG-CVEARBPZSA-N	415.494	1.310	30	1	HDEF	
CC=C(C)C(=O)O[C@H]1[C@@]23O[C@H]2C[C@@H](OC(C)=O)[C@@H](C)[C@@]3(C)CC2=C(C)C(=O)O[C@]21O	2356532103	GNNUZBCUYRDLNT-FHMYVILXSA-N	420.458	1.945	30	1	HDEF	
CN[C@@H]1C/C(=N\OC)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	66102320	AVAPZTCNKOXTGW-NHXKJMIOSA-N	403.414	1.369	30	1	HDEF	
CN(C)CC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2-c2cccc(C(=O)N(C)C)c2)[C@@H]1CO	95667232	SKWOUUIRWZXIJN-QNWVGRARSA-N	420.513	1.796	30	1	HDEF	
N#Cc1nc(C(=O)NCc2ccnnc2)c(O)c2ccn(Cc3ccccc3)c(=O)c12	169710948	PYJVPEVSBMANCT-UHFFFAOYSA-N	412.409	1.742	30	1	HDEF	
Cc1cc(COc2cc(C(=O)N3CCO[C@@H](CN)C3)nn2-c2ccc(C#N)cc2)on1	1772608817	IRJPFDIPVFCWOH-SFHVURJKSA-N	422.445	1.419	30	1	HDEF	
C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@@]4(O)CCCC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	2356339429	MCVOHUJEDFIRQZ-RHPOACNJSA-N	404.503	1.898	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(O)[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@@H]12	2356394594	DOLGSWNTGPHAQN-YPMMDKOUSA-N	418.442	1.708	30	1	HDEF	
CCCCCCCCC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	14963886	HTBGORAUJWANQC-BVNXPQQUSA-N	407.471	1.322	30	1	HDEF	
CCOC(=O)CN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1	28639660	ZQALEAYZNDRNBT-ROUUACIJSA-N	402.520	1.187	30	1	HDEF	
C=C1[C@@H]2C[C@@H]3OC(=O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]3[C@]54C=O)[C@@H]1OC(C)=O	95911659	DABPOQZSGVNAAS-DBEUBNQNSA-N	402.443	1.973	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(=C)[C@@H]1C(=O)C=C(C)[C@@H]12	238750004	DJOCELBIMJLMPG-BTIIRNRLSA-N	416.426	1.198	30	1	HDEF	
COc1ccc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(N)=O)n2c1	1857761914	VSFYURZOMRPUHE-QFIPXVFZSA-N	404.426	1.054	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H]2O[C@]23C[C@]2(O)OC(=O)C(C)=C2[C@H](OC(=O)C(C)C)[C@]3(C)[C@@H]1C	2356563404	ARUFRASKALWZFE-OQLADGRSSA-N	408.447	1.635	30	1	HDEF	
CC=C(C=C(C)C=CC=CC=C(C)C(=O)[C@@H]1C(=O)N[C@@]2(O)CCO[C@H]12)C(=O)OC	2356672121	XJKYTYUOGYTPSB-LRXVAGHRSA-N	401.459	1.903	30	1	HDEF	
COc1cccc(C#Cc2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(C)=O)C[C@@H]34)cc2)c1	95795747	KNNTXALPNVXYMC-FIXSFTCYSA-N	404.466	1.612	30	1	HDEF	
CC(=O)OC[C@@]12[C@@H](O)C[C@]3(C)O[C@@]4(c5ccoc5)C[C@]3(C)[C@]1(CCC(=O)[C@]21CO1)O4	95919018	YJFASSMQGOHSIM-GDLCRWSOSA-N	418.442	1.833	30	1	HDEF	biogenic,in-vitro
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C)nc3)NC(=O)NC1=O)C2	141350032	PHAVOBFSAQCHQY-OAQYLSRUSA-N	408.389	1.123	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	146458768	BZQDHZDSIXPDSS-IHFDPBLLSA-N	422.430	1.187	30	1	HDEF	
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(C#N)on1	215749832	HQDCELLKCAYOCY-HXUWFJFHSA-N	407.361	1.299	30	1	HDEF	
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2C[C@H](O)C(C)(C)[C@H]4[C@H](O)OC[C@]234)[C@@H]1OC(C)=O	238744309	XCEZBWBWHUZDOU-RWHMIWFVSA-N	406.475	1.558	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	254142608	FGHHYGLRTWXEOP-RRESJYOGSA-N	420.458	1.762	30	1	HDEF	
C[C@@](C[C@H]1CN(c2ccc(-c3ccccc3)cn2)C(=O)O1)(C(=O)NO)S(C)(=O)=O	1857572331	MXVRFXSOBVJBMX-HNAYVOBHSA-N	419.459	1.773	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@]32C)[C@@H]1C	2356555420	URGUBECARCAPRI-PTKGADPKSA-N	417.458	1.513	30	1	HDEF	
CC(=O)OCC1=C2[C@H](OC1=O)[C@H](OC(C)=O)[C@H](C)CCC[C@]1(C)O[C@H]1[C@@H]2OC(C)=O	2356607933	WRKXPKPQKPKQHU-CKKHCLSASA-N	424.446	1.612	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2	95898662	LYYREMJMDQKNES-SKWUIDRYSA-N	415.490	1.822	30	1	HDEF	
C=CCN1C(=O)[C@@]2(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=O)C(=O)N2CCOC	100292350	FQOXKKRGZJOOJR-YADARESESA-N	418.449	1.971	30	1	HDEF	
C=C1[C@H](O)[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(C)=CC(=O)[C@@H]12	2356391806	DJOCELBIMJLMPG-IGOIZDSHSA-N	416.426	1.198	30	1	HDEF	
N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C/C1=N\OCCF	26377554	JHVUEJNIPRSDFC-NYATXJBFSA-N	424.379	1.802	30	1	HDEF	
O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3cccs3)cccc21	29248377	QYMMWOUSDARABQ-UHFFFAOYSA-N	402.453	1.738	30	1	HDEF	
COc1ccc2cc([C@H](C)C(=O)N3C[C@H](O)C[C@@H]3C(=O)NCCS)ccc2c1	35997187	IJIYGFDQPZLRLV-BOFPYLFWSA-N	402.516	1.960	30	1	HDEF	
C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(c(C(F)(F)F)nn4C)c3=O)cc21	98082564	KQBKOUPWTBWMLP-UHFFFAOYSA-N	422.298	1.031	30	1	HDEF	
C=CC[C@H](NS(C)(=O)=O)C(=O)NCCc1ccc(OCC#CCC)c(OC)c1	103182371	FDJAWPOSXPLEAR-KRWDZBQOSA-N	408.520	1.640	30	1	HDEF	
C=C(C)[C@H]1C[C@@H]2O[C@@](O)(/C(C)=C\C(=O)/C=C(\C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O	195034480	HMJCTYOUGGYKMA-BSRHIWMISA-N	418.442	1.516	30	1	HDEF	
CN1CC[C@](O)(C#Cc2cc3c(cc2F)C2CC(C2)c2c-3nc(C(N)=O)n2C)C1=O	219470308	AKCFTKFEYMPOJW-YLOAVBGFSA-N	408.433	1.244	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(O)C=C(C)[C@H](O2)[C@H]2OC(=O)C(COC(C)=O)=C21	1857751822	OPKPQXGBARPPGH-NKMKZGIRSA-N	404.415	1.643	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(C(=O)OC)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@H]12	2356423586	GKZGEDREPNANQD-TTYWBHEPSA-N	410.463	1.295	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC[C@]3(C)O[C@]23[C@@H]2OC(=O)C(COC(C)=O)=C12	2356424951	AITOUDBWMUPZHE-HVWCFBOXSA-N	420.458	1.742	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(C(=O)OC)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356439585	WEANIFDONKKUQV-MWIANEHASA-N	408.447	1.215	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)CCC(=O)[C@@H](C)[C@@H]1O	2356465992	NSLJTGZGTOMNNG-PSVFENSKSA-N	406.431	1.566	30	1	HDEF	
C=CC(C)(C)[C@]12C[C@@]3(O)C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@H]1Nc1ccccc12	2356482286	KZSZQDUCTFQAES-BVYCBKJFSA-N	405.458	1.703	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@@]3(C)[C@H](O)CC=C(CO)CO)C1=O	6066989	BELRYDYMOWPKNR-LFENUTQHSA-N	418.442	1.392	30	1	HDEF	in-vitro
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO	95794945	JSCPLXPGRJXWAZ-GIWBLDEGSA-N	424.522	1.211	30	1	HDEF	
CO[C:20]1=[CH:16][C@H:9]2[C@@:5]3([c:3]4[c:2](OS(=O)(=O)O)[c:4]([O:7][CH3:14])[cH:8][cH:13][c:6]4[CH2:12][C@@H:15]2[N:19](C)[CH2:18][CH2:11]3)[CH2:10][C:17]1=[O:21]	100044521	BQYVPIDNDOXCLZ-NQCMUKECSA-N	409.460	1.494	30	1	HDEF	biogenic,in-vitro
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)O[C@H]2CCC(C)(C)[C@@H](C=O)[C@@]23COC(C)=O)[C@@H]1O	238753973	SDGHSGBMLDNKAV-QDLLGXJDSA-N	406.475	1.401	30	1	HDEF	
Cc1onc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1	587080733	YDGYJCCZFYXKGM-UHFFFAOYSA-N	410.741	1.866	30	1	HDEF	
C[C@@H]1C(=CC(=O)N(C)CCO)CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@](C)(C=O)[C@H](O)CC[C@@]12C	2356380606	MBPDKKVYCDQLOL-JIPRIGGXSA-N	407.551	1.773	30	1	HDEF	
CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1	40412484	KSJSGRZPRKRREP-SNVBAGLBSA-N	415.423	1.973	30	1	HDEF	
N#Cc1ccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N2CCCC2)cc1	82158531	NDTUOISQFSVONL-KRWDZBQOSA-N	404.474	1.953	30	1	HDEF	
C[C@H]1C(=N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)[C@H](C)C1=O	148390547	MYDJXKAXPUCKDZ-OODUDVRYSA-N	414.447	1.489	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2OC3=O	238773358	MWJMINDXYBAFMN-LGVMTJKVSA-N	404.459	1.766	30	1	HDEF	
N#Cc1ccc(OCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1	587191817	YEOCDFKUXCRBFU-UHFFFAOYSA-N	405.458	1.764	30	1	HDEF	
N#CCOc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O	209723592	ASPMLZKSYAVVLI-INIZCTEOSA-N	418.409	1.983	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356449206	FGHHYGLRTWXEOP-VPYUWIHPSA-N	420.458	1.762	30	1	HDEF	
CCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O	44086664	RODPFHDKOVCRPV-VYCZESIESA-N	412.483	1.148	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95866232	VINBIWDYRFSFCH-IMSXRSKXSA-N	410.514	1.762	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)CO)CC(COC(C)=O)=C1CC=C(C)[C@H]12	2356765812	QJWIYDRMCKAHEA-ZGXWSNOMSA-N	418.442	1.137	30	1	HDEF	
N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OCc1ccccc1	2356843139	NCGVGCYXXLUNJS-IZBJGVDFSA-N	400.456	1.588	30	1	HDEF	
CCC=C(C)[C@H](O)[C@H](C)C=CC=C[C@H](O)C[C@H](O)CC1=C(C)C(=O)[C@@](O)([C@@H](C)O)O1	2356853885	RKGIVDSECAAVSG-ZMBAJNELSA-N	424.534	1.897	30	1	HDEF	
COCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95874277	PUWOUSAKVYRTJC-JBRSBNLGSA-N	419.525	1.879	30	1	HDEF	
C=CC[C@@H](O)[C@@]12[C@@H]3C[C@H]4[C@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42	253778717	JSWHBVQUNCYCQO-KQIUOIJASA-N	401.459	1.836	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)[C@H](C)CC)[C@H]1[C@@H](C)[C@H]2O	2356604298	WZXOOHRYBWQIBX-WCBXWVLDSA-N	424.490	1.372	30	1	HDEF	
CN1CCN(CCCCn2c(O)cn(/N=C3\CCOc4ccc(O)cc43)c2=O)CC1	169721362	JXXXJSAUNICGBM-RELWKKBWSA-N	415.494	1.124	30	1	HDEF	
CC(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](O)[C@]21CO1	238781487	XXWCCBODRGGARI-DUGQJLNZSA-N	420.458	1.744	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21	2356454532	OUILZDWHSCZVKI-RFZJPIJTSA-N	406.431	1.867	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C(C)=CCO)[C@H]12	2356736632	CGIBKCUDPWLIEI-WCIQWLHISA-N	420.458	1.525	30	1	HDEF	
C[C@H]1Oc2ccccc2N(CC(=O)O)C(=O)[C@H]1NC(=O)[C@@H](S)Cc1ccccc1	29484323	PRNNUULGNBSAAT-FMEYXAORSA-N	414.483	1.911	30	1	HDEF	
CN1CCN(c2ccc(-c3c(C#N)c(N)[n+]4nc(S)n(C)c4c3C#N)cc2)CC1	43065562	SALICYJNIGEIJY-UHFFFAOYSA-O	405.511	1.192	30	1	HDEF	
N#Cc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1	72175717	KGJIQVYKFJRTTH-FQEVSTJZSA-N	423.383	1.363	30	1	HDEF	
N#CC1(C(=O)N2C[C@@H]3[C@H](CCN3C(=O)C[C@@H](N)Cc3cc(F)c(F)cc3F)C2)CC1	169703969	NDMMXUDYKKQNKW-UVBSCNOISA-N	420.435	1.727	30	1	HDEF	
O=C(C1=NN=C2N=CNN2[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1	1772577866	QRVXFOMTHBLIHC-NSHDSACASA-N	411.237	1.965	30	1	HDEF	
C#Cc1cccc(Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1	1772638791	KJPIJDUWFVHSIB-DHDCSXOGSA-N	400.402	1.604	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@H](O)C3=C(C)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H]12	2356461072	UWYJPRJAPVFDDT-VWLNVVANSA-N	418.442	1.372	30	1	HDEF	
CC=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@@H]3OC(=O)[C@]1(C)[C@@H]32	2356502009	UFJYTRFGWIFIBR-CBOKZWGASA-N	418.442	1.723	30	1	HDEF	
O=S(=O)(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O)c1ccccc1	28865061	NIVNRTCBBVONDN-YNEHKIRRSA-N	410.839	1.534	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@H](OC(=O)[C@H](C)CC)[C@@H]12	33918172	YZCAXCLLBWHFLS-UOAROQTCSA-N	422.474	1.603	30	1	HDEF	
COc1ccc(S(=O)(=O)N(CCC(=O)NO)CCc2ccccc2OC)cc1	95557869	FHIDHYIWSFRSHW-UHFFFAOYSA-N	408.476	1.833	30	1	HDEF	
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@]1(C)N	473167256	GZJNVYPSFHBOLU-YJLYEGIGSA-N	421.404	1.447	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@H]1SC(=Nc1ccccc1)N2Cc1cccs1	2356308740	UMDAHPJYDRFKHO-ALYAQQCSSA-N	403.529	1.949	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)C(C(=O)OC)=CCC[C@]1(C)O[C@@H]21	2356581083	JXROUJXCPKQFHH-HZKUYKEWSA-N	406.431	1.374	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CC[C@@H]3O[C@]3(COC(=O)C=C(C)C)[C@@H](O)C[C@@H]12	2356632247	IIXZMAXINFNCGN-KKXBDNRESA-N	420.458	1.766	30	1	HDEF	
CCn1nc(N[C@@H]2c3cc(C#N)ccc3OC(COC)(COC)[C@H]2O)ccc1=O	27304006	ACRQNFHJUWQMSY-MOPGFXCFSA-N	400.435	1.073	30	1	HDEF	
CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCNCCOC)nn2)O1	40919041	TZVGTYLPRVXURI-RMVXJAJNSA-N	419.570	1.869	30	1	HDEF	
O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](CS)C(=O)NCCc1ccc(O)c(O)c1	73198040	VRRNTOMUHCRYIG-ZRFDWSJLSA-N	418.471	1.296	30	1	HDEF	
C[C@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@H]23)cc1	95875006	XLQHVCDYKWBXSI-QMTRIVCPSA-N	419.525	1.879	30	1	HDEF	
O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#CCn3ccnc3)ccc1-2	142894518	LQTVLMJGKMGMCX-LJQANCHMSA-N	418.453	1.509	30	1	HDEF	
OC[C@H](O)[C@@H](O)[C@@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	169366902	XGYBQJZHEADNIN-VNBPWFKXSA-N	410.229	1.102	30	1	HDEF	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2nc(C#N)c(C#N)nc2[nH]1	587266146	IZXDPMJLOPBSGY-CPFSXVBKSA-N	409.322	1.447	30	1	HDEF	
Cc1cc(COc2cc(C(=O)N3CCO[C@H](CN)C3)nn2-c2ccc(C#N)cc2)on1	1772608816	IRJPFDIPVFCWOH-GOSISDBHSA-N	422.445	1.419	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@]1(C)[C@H](C)[C@@H]3O[C@@]3(C)[C@@]21O	2356353633	RPAINGVMMMARLP-HQCPRQSISA-N	404.459	1.680	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@@]1(C)O	2356588459	VPQNLDWXNPGQQT-ZILWMKKNSA-N	406.431	1.420	30	1	HDEF	
CCN(CC)CCCNC(=O)[C@H]1Cc2cc(OC)c(OC)cc2S(=O)(=O)O1	5846758	GKMUNXZFFRKDML-MRXNPFEDSA-N	400.497	1.182	30	1	HDEF	
C#CCCCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1	28571658	LWZOHIDILGLXGF-INIZCTEOSA-N	412.533	1.869	30	1	HDEF	
CN[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OC	28708564	GMXWRMHVDICRCE-UJLHSTPFSA-N	403.414	1.369	30	1	HDEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C	95702506	YSSZQGHVSYAIPH-FTRWYGJKSA-N	406.548	1.778	30	1	HDEF	
COc1cccc(OC)c1Cn1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1	1857750512	DUIPNTVDUKZPSN-HNNXBMFYSA-N	420.470	1.063	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@H]([C@H](O)[C@@H]3O[C@@]32C)[C@@H]1C	2356712848	PPAGWZPNZAEPAJ-KWDFCVRPSA-N	419.474	1.304	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(O)c(CSC[C@@H](NC(C)=O)C(=O)O)c2O)C1=O	15215940	UJIIOEFFGQEVBT-LLVKDONJSA-N	409.416	1.220	30	1	HDEF	biogenic
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C(=O)O	31459242	YYLPICOTWQVMKZ-OWAWIEFQSA-N	420.458	1.495	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	523041880	UZTYOOVAPGOQDZ-XUSPZTNLSA-N	420.458	1.762	30	1	HDEF	biogenic
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccnc(N)c3[nH]2)cc1	586957608	CNBQHFZVAGUWIY-UHFFFAOYSA-N	406.464	1.787	30	1	HDEF	
CCCCCCCCCCC[C@H](O)[C@H](O)C(O)=C1C(=O)O[C@H]([C@@H](O)C(=O)O)C1=O	2356488876	CEQWXQJYDPPTEF-KYABYICQSA-N	416.467	1.381	30	1	HDEF	
COc1ccc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)cc1OC	43080713	AKLNXIXJNPALNC-MRXNPFEDSA-N	401.467	1.050	30	1	HDEF	
CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	95798106	ZJLYRRADZFUBIO-FBLLAGFSSA-N	417.509	1.973	30	1	HDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccc(C(=O)N(C)C)cc2)[C@@H]1CO	95869411	WRKSJJAZGJZWGX-GIWBLDEGSA-N	420.513	1.796	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2	95898654	LYYREMJMDQKNES-WLWJZTKJSA-N	415.490	1.822	30	1	HDEF	
O=C(/C=C/c1cnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1)NO	28963655	UVJUPWZVBDPWQJ-ZZXKWVIFSA-N	412.468	1.312	30	1	HDEF	
C[C@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccncc4)CCCCN3[C@H]2CO)cc1	95875018	XLQHVCDYKWBXSI-UFONIEFXSA-N	419.525	1.879	30	1	HDEF	
N#Cc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	101726544	HAIKJAKXIQFMDN-UHFFFAOYSA-N	421.778	1.341	30	1	HDEF	
O=C(C1=NN=C2N=CNN2[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1	1772577865	QRVXFOMTHBLIHC-LLVKDONJSA-N	411.237	1.965	30	1	HDEF	
C=C(C)[C@@H]1CC=C(C(=O)OC)[C@H](O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	2356541798	IJDFHOFWIDWFDX-JMGHSTIFSA-N	420.458	1.918	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)[C@H](O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356563557	IOURGKLXEVLPNY-MRBCGUHKSA-N	420.458	1.764	30	1	HDEF	
COc1cccc2c1C(=O)[C@]13C=CC4=C(C(=O)[C@H](O)[C@H](C)[C@H]4OC(C)=O)[C@]1(C3)C2=O	2356781157	IABFCFVKJYQRCS-QZZMPIGHSA-N	408.406	1.829	30	1	HDEF	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(Cc4cncnc4)C[C@@H]23)cc1	95874261	UUEUNSAMGLIHSC-VXNXHJTFSA-N	406.530	1.899	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12	238766811	QGXSKKOWDFZPIV-UPQKUDAYSA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@H](O)C3=C(C)[C@@H](OC(C)=O)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	238769609	UWYJPRJAPVFDDT-HRQUSLGZSA-N	418.442	1.372	30	1	HDEF	
N#CC1(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1	1772587965	GSYMAZJSPJTCTH-SFHVURJKSA-N	418.432	1.920	30	1	HDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H]3[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356655129	YKMGQINTLWXISC-JFYONRKOSA-N	420.458	1.356	30	1	HDEF	
C/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)OC	13910312	OHWILISHWFHITP-OCKBFZBYSA-N	417.458	1.018	30	1	HDEF	
Cc1nc2ccccc2n1CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C	58592876	MJSGCNFYDWNMSU-HOTGVXAUSA-N	416.478	1.282	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	101646150	RDZDKJXIRQNZFT-BMLIUORXSA-N	420.458	1.764	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	169290841	ZFUOPNBNUOUKMM-ADDNDGKCSA-N	420.458	1.524	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2CC[C@@](C)(O)/C=C2/OC(=O)C(COC(C)=O)=C21	238736653	OUILZDWHSCZVKI-UWLFERECSA-N	406.431	1.867	30	1	HDEF	
C=C1CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC=O)[C@@H](O)[C@H]2C1=C	238756447	YKEQKQZVQARVPS-AVASFIJJSA-N	414.454	1.838	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)C[C@@H](OC)[C@](C)(C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12)O3	238776551	OEKVPPIIFHRGBC-UUXZUGTBSA-N	410.463	1.247	30	1	HDEF	
CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@]13O[C@@H]1[C@H](O)[C@@]1(CO1)[C@@]23C	254201072	TUOPMMVYGZYWAF-XNIIEBRTSA-N	424.534	1.554	30	1	HDEF	
CN(CCC#N)c1ccc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963210256	ZDUWKVIXIYTADF-BJLQDIEVSA-N	404.474	1.607	30	1	HDEF	
CO[C@@H]1[C@H](C)O[C@@H]2Oc3cc(C=NO)nc(-c4ccccn4)c3O[C@@]2(OC)[C@@H]1O	2356715973	YNXSNSIBBVMOQU-JNMNRVMHSA-N	403.391	1.186	30	1	HDEF	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2ncc(-c3ccccc3)o2)[C@H](O)[C@@H]1O	13652258	PYQWSWXZTXUVGK-DHSZMHADSA-N	403.475	1.795	30	1	HDEF	
CC/C=C\[C@H](O)CC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	40379868	ABVYJVMGGWAIQD-CDFZCAETSA-N	415.442	1.032	30	1	HDEF	
N=C(N)N/N=C1\CCc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21	45290611	GSAFSNDCDIPSHW-RGVLZGJSSA-N	423.911	1.983	30	1	HDEF	
O=C(c1cnccn1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	95797096	VCUIMTGMOAETOU-URVUXULASA-N	402.454	1.049	30	1	HDEF	
Cc1nccn1Cc1c(C(N)=O)nc2n1CCOc1ccc(C#CC(C)(C)O)cc1-2	215753460	XROYDFKUSORJMT-UHFFFAOYSA-N	405.458	1.717	30	1	HDEF	
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@@H]2OC2(C)C)[C@@H](C[C@H](O)C(C)(C)O)C1=O	238769409	ZBRPCUWVJNPMIY-OORNIURLSA-N	412.479	1.002	30	1	HDEF	endogenous,in-man
C=C1C(=O)[C@]23[C@@H]4O[C@@H]5O[C@@]2(O)[C@H](O)[C@H]2C(C)(C)CCC[C@]25[C@H]3[C@@](C)(OC(C)=O)C[C@H]14	238775858	MCKDXAKMMFXWJZ-MYYBXWATSA-N	418.486	1.701	30	1	HDEF	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H]([C@@H](O)[C@@H]3O[C@@]32C)[C@@H]1C	255259660	PPAGWZPNZAEPAJ-FMIPHWLDSA-N	419.474	1.304	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	257475512	LOQBOYSPYWSYGO-YPXZAYCYSA-N	424.490	1.744	30	1	HDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](O)C=C(C)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12	2356455242	LKSXRVKBBFPGKP-UEDWAMCQSA-N	420.458	1.524	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356457252	JEQINSIZULHQFJ-RYBCORMDSA-N	420.458	1.764	30	1	HDEF	
CC(=O)O[C@@H]1C[C@H]2[C@H](O)[C@H]3O[C@@]34C[C@@](C)(C=CC4=O)C(=O)[C@H](O)C(=C1C)C2(C)C	2356688511	CDTQIEQRVJGYBX-FKUBRLANSA-N	404.459	1.258	30	1	HDEF	
O=C(c1ccccc1O)N(O)CCOCCOCCN(O)C(=O)c1ccccc1O	26734705	WAPNBKAAYRGYNK-UHFFFAOYSA-N	420.418	1.494	30	1	HDEF	
O=C1C2=C(C(=O)c3ccccc31)[C@@]1(CS2)NC(=O)[C@H](Cc2ccccc2)NC1=O	28635784	UEYOIARWNACGGY-OYHNWAKOSA-N	404.447	1.663	30	1	HDEF	
O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)s1	28963434	SGGNCDFJUATHLZ-UHFFFAOYSA-N	418.500	1.926	30	1	HDEF	
N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3ccc[nH]c3=O)C2=O)cc1	40943293	AHNFQQHGOJRCIY-LJQANCHMSA-N	416.441	1.022	30	1	HDEF	
C[C@@H](O)[C@@H](NC(=O)N1CC[C@H](c2cccc(C#Cc3ccccc3)c2)C1)C(=O)NO	66098681	WZQOKONWHOKILD-TYCQWZJGSA-N	407.470	1.840	30	1	HDEF	
CC(=O)OCC1=CO[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@@]23CO3)[C@@]1(C)COC(C)=O	238767202	JHVOFEZRFCOCHL-GHDISZFOSA-N	408.447	1.963	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238779669	UELPQYXGRIZTHA-NGSQHQAFSA-N	420.458	1.764	30	1	HDEF	
C[C@@H]1CCC[C@H](O)[C@]2(O)C(=O)C=C[C@@H]3OC(C=CC=CC=CC(=O)O)=C(C(=O)O1)[C@@H]32	2356436359	JKARFACNOWLYIZ-DENKULMGSA-N	416.426	1.355	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]23O[C@@H]2C[C@H](OC(C)=O)[C@H](C)[C@@]13C	2356539652	VKQWUKUZWDUHDH-QYCJWUBQSA-N	406.431	1.555	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC)=C31)O2	2356651162	DDXJDWSBLGDVFX-PSOYPTMXSA-N	408.447	1.925	30	1	HDEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(CSc3ccccn3)CS(=O)(=O)[C@H]12	13601861	SEKPCSDHJMUOMS-WMLDXEAASA-N	410.517	1.655	30	1	HDEF	
O=C(NO)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(N2CCOCC2)cc1	27521462	MSWCSYXARJOPRA-IBGZPJMESA-N	417.487	1.144	30	1	HDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)O	2356330504	LCOXPNVKZBRGJS-KWVJBRQOSA-N	414.520	1.858	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]12CO[C@H](O)[C@H]1C(C)(C)CC[C@@H]2OC3=O	2356390386	AFHCYPUZVBANMB-XEQOUDDLSA-N	404.459	1.766	30	1	HDEF	
CC1=C(C(=O)O[C@@]23OC[C@]4(C)[C@@]2(C)C(=O)C[C@]2([C@@H](C)CC[C@]24O)[C@@H]3O)CCC1=O	2356689857	BIBFBLSEWSBVEL-JTCRFEQOSA-N	404.459	1.443	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)[C@H](C)CC)[C@H]12	14757650	YZCAXCLLBWHFLS-GDCLSDJTSA-N	422.474	1.603	30	1	HDEF	
CNC(=O)c1c(N)n(C2CCCCC2)c2nc(C#C[C@@](C)(O)COC)ccc2c1=O	43202187	WFUPSNYDUZZHML-JOCHJYFZSA-N	412.490	1.592	30	1	HDEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccccc3n2)c1=O	96284194	UQXZWOAEVRHHOF-GOSISDBHSA-N	403.486	1.557	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H]12	100090140	UVRIFAYGSSDVER-MBZNIOTRSA-N	422.474	1.890	30	1	HDEF	in-vitro
C=C1C(=O)O[C@@H]2C[C@@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	254075204	DXPFQBFCOCKNEU-VGGVJIKESA-N	420.458	1.810	30	1	HDEF	
C=C1[C@H](OC(=O)C(C)C)[C@@]23C[C@@]4(O)[C@@H]5[C@@]6(C)CCC[C@@]57[C@@H]2[C@@H](O)[C@]1(O)C[C@@H]3[C@H]7N4C6	255281757	XSDJVVZNKHIOBC-PRVJHFKZSA-N	415.530	1.435	30	1	HDEF	
N#Cc1ccc(Cn2cc(C(=O)c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)nn2)cc1	1857633852	QTFYDCOLSFWMMT-UHFFFAOYSA-N	414.385	1.977	30	1	HDEF	
C[C@@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccc([N+]2=CC=NC2)cc1	28350696	CZFAQFWFGNBLAW-JOCHJYFZSA-N	412.433	1.982	30	1	HDEF	
NC(N)=NC(=O)c1ccc(N2CCC[C@H](NC(=O)c3ccc[nH]3)C2)c(C(F)(F)F)c1	95552665	CETAOJVLFMUWJB-LBPRGKRZSA-N	422.411	1.846	30	1	HDEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95797774	DXYARNFQKKINBF-XJUOHMSHSA-N	408.498	1.372	30	1	HDEF	
C=C[C@](C)(O)CC/C=C(\C)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299820524	CQIHROPUFYISTM-HBVKIIBESA-N	400.512	1.193	30	1	HDEF	
C=CCOC(=O)N1CCCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	377815833	CTFUAVFOGRANPJ-UHFFFAOYSA-N	411.351	1.326	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C=C[C@@H](C)O)=CC2=CC(=O)[C@@]1(C)O	2356333384	QNOKACNOBYOPFU-MJVMPPHBSA-N	416.426	1.659	30	1	HDEF	
C=C1CC[C@H]([C@](C)(CC=CC(C)(C)O)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)C[C@H]1O	2356398099	VYUVVUVHIGXDTH-LXCLBLHJSA-N	400.512	1.024	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](OC(=O)C(C)=CCOC(C)=O)CC[C@@]3(CO3)[C@@H]21	2356473202	XEBIHJVLTHUZQM-JDNCCQRXSA-N	420.458	1.455	30	1	HDEF	
CCOC(=O)c1cnn(-c2nc(-c3cccc(OC)c3OC)c(C#N)c(=O)n2C)c1N	72184050	DMCRRROBZBNULY-UHFFFAOYSA-N	424.417	1.281	30	1	HDEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@H]3C[C@H]12	82051502	DCMSSKJGUVGMJI-XARADAHVSA-N	406.567	1.927	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO	95794949	ZSUKBHXIWPHONU-RZUBCFFCSA-N	416.543	1.549	30	1	HDEF	
CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#CCCO	38145078	VTVBUOLFUVNKPV-UHFFFAOYSA-N	417.487	1.130	30	1	HDEF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](C#N)N(S(C)(=O)=O)[C@H]3CO)cc2)cc1	95898299	DINYZOMRIFESDL-UFYCRDLUSA-N	413.499	1.667	30	1	HDEF	
O=C(NO)[C@@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)N1	653825426	ULVFEMHCOXBJMW-NRFANRHFSA-N	420.469	1.322	30	1	HDEF	
CN=c1[nH]c(Nc2cnc(C#N)c(OCC3CCNCC3)c2)ncc1-c1cnn(C)c1	1857601220	IAEXNCVNSYCXEU-UHFFFAOYSA-N	419.493	1.729	30	1	HDEF	
CCS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	95795533	TWQBANXGRJTFLA-JAXLGGSGSA-N	416.543	1.549	30	1	HDEF	
CN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1CO	95897760	LVEXNZNIAIQEFZ-FUDKSRODSA-N	420.513	1.796	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12)O3	104352259	PVBVYSOUXOHMEA-GDMIOVIYSA-N	418.442	1.889	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12	238740792	LKSXRVKBBFPGKP-ZIGPGTPSSA-N	420.458	1.524	30	1	HDEF	
O=C1C=C(CO)O[C@H](CN2CCOCC2)[C@]12c1ccc(F)cc1C[C@@H]1CCCN12	963101573	LJNLRPHBCNOPGB-WTOYTKOKSA-N	402.466	1.218	30	1	HDEF	
CC=CC1=C(OC)C(=O)[C@]2(C(=O)c3c(OC)cc(OC)cc3C(=O)OC)O[C@@H]2O1	2356750808	GBCJTWIBFDWTAP-PMACEKPBSA-N	404.371	1.802	30	1	HDEF	
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)N(C)C)cc1	18059210	ZDBLFOYEZBGIPZ-UHFFFAOYSA-N	411.487	1.395	30	1	HDEF	
N#C/N=C(\NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1	49050504	VKIPDPMJPUTFRW-UHFFFAOYSA-N	406.490	1.835	30	1	HDEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(N)ccnc3[nH]2)cc1	586959080	OFWQJTOVVHRITG-UHFFFAOYSA-N	406.464	1.787	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@H]2CC[C@H](O)[C@]3(CO3)[C@@]12CO	254194406	YPSVWLQFDWURMS-NZYMQACZSA-N	420.458	1.744	30	1	HDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2C[C@H]3OC	504815496	ZQIGHWRHTAZXRJ-ASAAANJXSA-N	418.486	1.809	30	1	HDEF	biogenic
N#C[C@H]1CNC(=O)[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963473816	UABVODCENSCUGE-IGMHASDESA-N	414.421	1.784	30	1	HDEF	
C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccnc(O)c3)cc21	1857745981	GAIKHGSQQPDOMN-KRWDZBQOSA-N	418.405	1.843	30	1	HDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3cc(OC)ccc32)C1=O	13740617	BWILLIXIFFWVRL-PFSBYRDKSA-N	422.393	1.114	30	1	HDEF	
CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cccnc1	28353633	HSDDYEHCQJJYDT-GOSISDBHSA-N	422.514	1.939	30	1	HDEF	
CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cnccn4)C[C@@H]23)cc1	95866777	FVXAHLQUXZBXGS-QZNHQXDQSA-N	418.497	1.686	30	1	HDEF	
C[C@@](CCc1ccc(-c2ccc3c(c2)CNC3=O)cc1)(C(=O)NO)S(C)(=O)=O	169708210	CEBDLUFYXBOUSF-HXUWFJFHSA-N	402.472	1.838	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@H](OC(=O)C(C)=CCO)[C@@H]12	2356546352	INXZZSZBRLXKNT-ZRNYENFQSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356603694	LSZDMOGZSUTSKJ-ZRNYENFQSA-N	420.458	1.525	30	1	HDEF	
COc1ccc(CN2C(=NCC(C)C)S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@H](O)[C@@H]32)cc1	2356824974	HAHKEWLBPBRSNO-RSJGLCBASA-N	407.536	1.220	30	1	HDEF	
COc1cc2c(CCCCN=C(N)N)cnc(CCCN=C(N)N)c2cc1OC	34167457	WKRLLRULODTOQU-UHFFFAOYSA-N	401.515	1.054	30	1	HDEF	biogenic
C=CC[C@@H]1C=C[C@H](ON=CC[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	299813619	DFAJNIRHBRNCAO-ZZAJFKAYSA-N	423.462	1.458	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@@]1(COC(C)=O)[C@@H](C=O)C(C)(C)CC[C@H]1OC3=O	2356725599	QKDLQFSLLCQTOH-JPCDUGAESA-N	404.459	1.609	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@@]1(COC(C)=O)[C@@H](CO)C(C)(C)CO[C@@H]1CC3=O	2356759578	BWNXMEUIPMXUNC-CNYIWYLKSA-N	406.475	1.055	30	1	HDEF	
C=CCC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@H](c1ccccc1)CN2	82210050	MDQZNCSUOVZVGS-INIZCTEOSA-N	423.473	1.162	30	1	HDEF	
Cc1nc([C@](C)(O)C#Cc2cc3c(cc2Cl)OCCn2cc(C(N)=O)nc2-3)no1	219604819	WZLQBQHPJBTNED-LJQANCHMSA-N	413.821	1.645	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](CO)C(=O)C[C@@H](OC)[C@](C)(OC)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	85967170	LOQBOYSPYWSYGO-OSRPDZBRSA-N	424.490	1.744	30	1	HDEF	in-man
COc1ccc2c(c1Cl)C(=O)N(C[C@]1(C#Cc3cccnc3)CC(=O)NC1=O)C2	96173714	DVZHXEANRAPQDF-NRFANRHFSA-N	409.829	1.784	30	1	HDEF	
C=C[C@](C)(O)CCC=C(C)COC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356394916	IYXSYVCBCIIIKA-CIQOUTPZSA-N	424.490	1.259	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C2=C(C=C(C=CCO)OC2)C[C@H]1O	2356690507	ZRJGOGLZGFEQJT-UTKZUKDTSA-N	402.399	1.415	30	1	HDEF	
CC(=O)OC[C@@]1(C)[C@H](O)CC[C@]2(C)C(CC[C@@](C)(O)CCO)=C(C)C(=O)[C@@H](O)[C@H]21	473128546	CCKUOYDCCGWXEK-WZDVCRERSA-N	412.523	1.507	30	1	HDEF	
C[C@]12CC[C@@H]3[C@@]4(C=O)CC[C@H](O)C[C@]4(O)CC[C@@]3(O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	2356417907	QEEDOPNTJTXXMG-UYCHEHLDSA-N	420.502	1.013	30	1	HDEF	
CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CC)CCN2C(=O)[C@H](N)CCCN=C(N)N	36215553	BIHZDNTYLFSMCY-WGQQHEPDSA-N	401.555	1.604	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)[C@@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12	238780281	LKSXRVKBBFPGKP-IUMRVOLUSA-N	420.458	1.524	30	1	HDEF	
Cc1cc(Cl)cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12	586940140	KRWBZRWUISCRLP-UHFFFAOYSA-N	417.878	1.991	30	1	HDEF	
N#CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2)CC1	1857582181	GKPQYVIFPQPUJP-UHFFFAOYSA-N	413.441	1.906	30	1	HDEF	
NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)OCc1ccccc1	28387345	WDDJXZHEUZVFTA-OALUTQOASA-N	417.554	1.566	30	1	HDEF	
CN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccccc2-c2ccc(C(=O)N(C)C)cc2)[C@@H]1CO	95869478	WRKSJJAZGJZWGX-FUDKSRODSA-N	420.513	1.796	30	1	HDEF	
O=C1C=CC2=C(c3ccccc3S(=O)(=O)O)c3ccc(O)c(O)c3O[C@@H]2C1=O	957931908	UOSIOKGFMKNHAB-SFHVURJKSA-N	400.364	1.615	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C=C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CCOC(C)=O)[C@@H]12	2356374768	FHAOJCKOQIDTRQ-ZBHHGKBUSA-N	418.442	1.542	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@H]12	2356642905	YOXQRQIFAYSGMZ-YDZRNGNQSA-N	408.447	1.215	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@@H](OC(=O)CC)[C@@]2(C)O1	27555301	BCLVIIAXLNEFOX-YYNFFRTFSA-N	424.534	1.910	30	1	HDEF	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	102188268	URGUBECARCAPRI-HHPHRQTRSA-N	417.458	1.513	30	1	HDEF	
CO[C@H]1[C@@H](OC(=O)/C=C/[C@H]2O[C@@H]2C)CC[C@@]2(O)CO[C@@](C)([C@H](O)CC=C(C)C)[C@H]12	1772605595	PYDIXUYHVOZYTI-KFAFQZCISA-N	410.507	1.904	30	1	HDEF	
CS(=O)(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1	1772630575	FODZOYACZQSCRY-QAQDUYKDSA-N	414.535	1.802	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@@H]12	2356429590	AYRJDRAUZQKPPW-JIQYFBHHSA-N	420.458	1.810	30	1	HDEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cn(C)c3ccccc23)N1C	2356824427	GUUWFEWDPIYOQW-AAIMPIBUSA-N	421.545	1.081	30	1	HDEF	
CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@H](O3)[C@](C)(O)C[C@@H]2OC(=O)[C@]2(C)CO2)OC1=O	53621803	NNFGXXPKKNSTHK-ULMZQRDOSA-N	422.430	1.080	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	95795271	QFMSRDLSQPPWMX-WRALFONMSA-N	418.493	1.425	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)C=C(OC(C)=O)C(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(O)C1=O	38231772	BPJCFHARVKYGQI-XFRCGTSASA-N	404.459	1.511	30	1	HDEF	biogenic,in-vitro
COCC#Cc1ccc([C@H]2[C@H]3CN(Cc4cncnc4)CCCCN3[C@H]2CO)cc1	95874263	UUEUNSAMGLIHSC-SGNDLWITSA-N	406.530	1.899	30	1	HDEF	
CCCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@H](OC)[C@@H]3O[C@@H]32)[C@H]1O	96902247	SGVOKQVCWJVGRH-UJSJBRGRSA-N	409.523	1.645	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	238750732	DMNKBAKLQVXYMR-CNDSSXFYSA-N	408.447	1.598	30	1	HDEF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](OC(C)=O)[C@@]21CO1	2356565368	ASFJLXDTSOQTGS-ORKRCOJWSA-N	404.415	1.082	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	15196058	MEJPFLKDAHVOFR-IHTSLVNYSA-N	408.447	1.167	30	1	HDEF	endogenous,in-man
C/C(=N\NC(=N)N)c1cccc(NC(=S)Nc2cccc(/C(C)=N/NC(=N)N)c2)c1	62242233	IEIFWPDVLLMQFL-LYXAAFRTSA-N	424.538	1.910	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	95898663	LYYREMJMDQKNES-QNDJGXFYSA-N	415.490	1.822	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@]12O	2356496818	OZRDSBAJYKLXCX-FAJLJZNTSA-N	420.458	1.906	30	1	HDEF	
CCOC(=O)C[n+]1cn(C)c(I)c1I	95588426	FRNNRYPLEPDUQJ-UHFFFAOYSA-N	420.996	1.085	30	1	HDEF	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@@]4(O)O[C@@H]5O[C@@H]2[C@@]34[C@@H]1O	101916518	RJFSBZATPUTEOM-WJCODXMCSA-N	406.475	1.102	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)Cc4ccc(O)cc4)=CC(=O)C3=C(C)C[C@@H](O)[C@@H]12	104966740	QCDLLIUTDGNCPO-XXMUNEJQSA-N	410.422	1.782	30	1	HDEF	
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CC[C@H](C#N)C3)n1CCO2	219464340	VWBMEVYJYTWGOX-MRXNPFEDSA-N	419.485	1.509	30	1	HDEF	
N#C[C@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)[C@H](O)CS3(=O)=O)n1	221817896	FMUDLBONTRUQIC-HFBAOOFYSA-N	415.475	1.801	30	1	HDEF	
Cc1cc(S(=O)(=O)N(Cc2ccc(CCN)cc2)[C@H](C)C(=O)NO)ccc1F	473151209	ODLZCIJRWRDEQS-CQSZACIVSA-N	409.483	1.720	30	1	HDEF	
O=C(NO)c1cccc(-c2cn([C@@H]3C[C@H](CO)N(CCc4ccccc4)C3)nn2)c1	653722456	LIMXAXNNYRTMIA-WOJBJXKFSA-N	407.474	1.915	30	1	HDEF	
CCS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	13780258	YQBJQKXVOBLSJT-VQTJNVASSA-N	418.515	1.438	30	1	HDEF	
CCN1[C@H](C(=O)N[C@H](C=O)CC(C)C)Cc2cc3c(cc2S1(=O)=O)OCCO3	13864484	IEOOUUUGLBHOIM-GJZGRUSLSA-N	410.492	1.123	30	1	HDEF	
C=CC[C@H](O)[C@@]12[C@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	195357798	JSWHBVQUNCYCQO-KTZWOPDHSA-N	401.459	1.836	30	1	HDEF	
COCCN(C)Cc1c(C(N)=O)nc2n1CCOc1ccc(C#CC(C)(C)O)cc1-2	215752884	KNAISOAHOXMUIT-UHFFFAOYSA-N	412.490	1.242	30	1	HDEF	
C[C@@](O)(C#Cc1ccc2c(c1)-n1nc(C(N)=O)cc1C(F)(F)CO2)c1cccnn1	215777203	NVMYSTBHIURMLR-LJQANCHMSA-N	411.368	1.505	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)C[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](OC(C)=O)[C@]3(C)[C@H](O)[C@@H]12	2356570846	XXVFVBNBSVLKMY-UAUPAAEHSA-N	408.447	1.046	30	1	HDEF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@H](C=O)C(C(=O)O)=C3C1	2356665984	HTZWPAKRURQJIM-ZMJBZLFPSA-N	400.523	1.828	30	1	HDEF	
C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC=C2C1=CC(=O)OC1	2356651911	HWGUYGUHKLZAGR-WVWFWKKWSA-N	402.487	1.818	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CC[C@@H]3O[C@]3(COC(=O)CC(C)C)[C@@H](O)C[C@@H]12	2356754049	ALKJEOWDCFQCTJ-KKXBDNRESA-N	422.474	1.845	30	1	HDEF	
CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1CN	27109374	MUDXGFVYJYJGIF-CTDKDSQOSA-N	421.404	1.292	30	1	HDEF	
COc1cccc(C#Cc2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(C)=O)C[C@@H]34)cc2)c1	95795742	KNNTXALPNVXYMC-WPFOTENUSA-N	404.466	1.612	30	1	HDEF	
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1[C@H](N1CCOCC1)CO2	205787386	NQFZEARUPTVCJV-OAHLLOKOSA-N	413.499	1.797	30	1	HDEF	
CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@H](C=O)C(C(=O)O)=C3C1	2356813987	BWLOIEUDZLSFSH-NZYONPFJSA-N	402.539	1.704	30	1	HDEF	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2nc(-c3ccccc3)no2)[C@H](O)[C@@H]1O	3938791	XBHHJDRVRQPCPS-UBPFNZRSSA-N	404.463	1.190	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(C(=O)O)cc1	26385667	CKPNLLQKJVUTEV-LLVKDONJSA-N	423.403	1.378	30	1	HDEF	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC[C@H]1N	95590593	DKYOXVRSVLTYER-NAADWCLRSA-N	404.398	1.332	30	1	HDEF	
CSC[C@@H]1N/C(=C2\CC=CC2=O)[C@H]([C@@H](C)[C@H]2C(=O)N(C)c3ccccc32)NC1=O	100305099	UAPDNDKYPBHNQT-RAZIWZPASA-N	411.527	1.985	30	1	HDEF	in-vitro
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)C(=O)O[C@@](C)([C@H](C)O)[C@H]1OC(C)=O	238739047	FTYXTJOWHDCJOE-GUMGBJCASA-N	422.430	1.146	30	1	HDEF	
N#C[C@H]1CC[C@H](Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)CC1	1772585458	LDZRHCQTYDIQQJ-OOPDSENQSA-N	407.438	1.373	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(CO1)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@H]21	2356597814	VNLQAVAJZIGXMH-NUVQVEHOSA-N	418.442	1.231	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@H]([C@H](O)[C@@H]3O[C@]32C)[C@@H]1C	2356712846	PPAGWZPNZAEPAJ-BARUPSMKSA-N	419.474	1.304	30	1	HDEF	
Cc1ccc(C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)c(O)n1	40575395	BAAPTGOGECNLMH-JKSUJKDBSA-N	417.487	1.326	30	1	HDEF	
N#Cc1cccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1	96286277	PWPQHTHIFAKRKV-UHFFFAOYSA-N	401.474	1.463	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2	2356752134	FRUDCXFMEKMPEW-NQERJWCQSA-N	404.415	1.992	30	1	HDEF	
CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)CC1	4238463	ZLLPURSCEJKCNE-UHFFFAOYSA-N	403.490	1.637	30	1	HDEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(OCC(=O)N3CCOCC3)cc1)C2=O	169348814	LRJJUUGPQSYULJ-PDGQHHTCSA-N	408.410	1.639	30	1	HDEF	
CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962763358	KDSZGPGXFVEYNQ-SUNYJGFJSA-N	412.364	1.794	30	1	HDEF	
CC(=C[C@](C)(O)[C@@H](C)O)C=C(C)C(=O)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O	2356446157	ZUJZBVBMOHTTMG-SRVWHDFXSA-N	401.459	1.839	30	1	HDEF	
O=C(CNS(=O)(=O)c1ccc(OCc2cccc(Br)c2)cc1)NO	96284920	YGTYRNSBOZPWFY-UHFFFAOYSA-N	415.265	1.812	30	1	HDEF	
CS(=O)(=O)N[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@@H](C#N)C1	222983088	TXBSXFKJVWHOHM-DIOULYMOSA-N	420.470	1.647	30	1	HDEF	
C=CC[C@H](O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@H]12	299811329	JSWHBVQUNCYCQO-FKKMBHMNSA-N	401.459	1.836	30	1	HDEF	
COc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NO)cc1	10450302	XVUIGVGFVWRFJO-LBPRGKRZSA-N	409.420	1.688	30	1	HDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2cccc(C(=O)N(C)C)c2)[C@H]1CO	95667228	SKWOUUIRWZXIJN-XPNTWCBSSA-N	420.513	1.796	30	1	HDEF	
CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)([C@H](O)Cc3ccoc3)[C@H]1[C@@H](O)CC[C@]21CO1	95912061	DTZLZYIULJKFLH-MZSLHXGGSA-N	406.475	1.888	30	1	HDEF	biogenic,in-vitro
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C#N)c(C#N)cc3[nH]2)[C@@H](C)O)cc1	586939565	WMZKLUWEQRTQOP-ZMZPIMSZSA-N	411.443	1.715	30	1	HDEF	
CCOc1ccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1	1857751352	HPUFAGOZTORERR-KRWDZBQOSA-N	404.471	1.444	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@H]12)C=C[C@@]3(C)O	2356504529	VEADPODAIDAGDS-JZSMOAFVSA-N	418.442	1.372	30	1	HDEF	
CC[C@@H](C(=O)NO)[C@H](CO)Cc1c[n+](Cc2ccc(Br)cc2)cn1C	169339303	FERDEYGFGWQJRM-WMLDXEAASA-O	411.320	1.806	30	1	HDEF	
COc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1F	586940623	YTDBBEGFXLYJJJ-UHFFFAOYSA-N	417.422	1.177	30	1	HDEF	
COc1c(C)cc([C@]2(CC#N)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1C	963201293	GFJNXZKGSPSQCN-IUKKYPGJSA-N	419.485	1.950	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2CC(C)=CCC(=O)[C@@](C)(O)[C@@H]1OC(C)=O	2356488951	FCYRUIVZYHKCPI-GANPKANLSA-N	406.431	1.564	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](OC(C)=O)C[C@](C)(O)[C@@H]3[C@]23OC(=O)C(COC)=C13	2356529292	AEUZJLCKMSRIGV-PYEZTSLZSA-N	420.458	1.455	30	1	HDEF	
CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1	27619462	KXEGEKRSCUZQMH-OJSPLJLUSA-N	423.422	1.889	30	1	HDEF	
CO/N=C1\C[C@@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1	66080196	QHVVYFVEHHZXGO-BVBWIXSXSA-N	406.389	1.853	30	1	HDEF	
CONc1nc(C#Cc2ccccc2Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21	84687361	XJRDLTFJYSVTSU-RBGFHWGBSA-N	411.849	1.765	30	1	HDEF	
C=C[C@](C)(O)C[C@H](C=C(C)CCC=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356389676	DBRKOXMXUVNKPH-NTHNXFDUSA-N	400.512	1.191	30	1	HDEF	
CCCCCC[C@@H]1O[C@@]23CC[C@H](O)[C@]4(O)OC5=C(C(=O)[C@H](O)CC5)[C@H](C[C@H]1O2)[C@H]34	2356681175	KBMYUOJGZWMLOK-PYPHKQQZSA-N	408.491	1.925	30	1	HDEF	
COc1cc(/C=N/Nc2nnc(-c3ncc([N+](=O)[O-])n3C)s2)cc([N+](=O)[O-])c1O	28975755	PZDDHVNFCQCTSY-FZSIALSZSA-N	420.367	1.915	30	1	HDEF	
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3cc(/C=N/NC4=NCCN4)ccc3oc2c1	40867354	KKCCUSOLSVSTEY-YSURURNPSA-N	422.397	1.680	30	1	HDEF	
C#CCN1C(=O)[C@@H](C(=O)OCC)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cccnc21	587398375	FTZXLPQHPJPQFQ-MBSDFSHPSA-N	419.437	1.992	30	1	HDEF	
CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962763356	KDSZGPGXFVEYNQ-PMUMKWKESA-N	412.364	1.794	30	1	HDEF	
C=CCN(C[C@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C(=O)OC(C)(C)C	963220125	LSRUREKDFVFXER-JYJNAYRXSA-N	415.494	1.632	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](OC(C)=O)[C@]3(C)[C@H](O)[C@@H]12	2356479190	GVODLXLNPNBYNC-FQGUMUBPSA-N	422.474	1.292	30	1	HDEF	
CCO[C@@H]1CC(=O)[C@H](O)[C@H](O)C[C@@H]2O[C@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C1	2356720773	JTLLMORCPKAAMY-GWMKOQMGSA-N	424.446	1.266	30	1	HDEF	
Cc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1	13488026	ROTHGUTUJGBIDO-PXNSSMCTSA-N	418.540	1.985	30	1	HDEF	
C=C[C@@]1(C)C[C@H](O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)O1	27554359	VEIWENYQIDHOIY-DRWPORAVSA-N	412.523	1.312	30	1	HDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCNCC2)nc1	587887111	AIAASRVOJDEUIK-UHFFFAOYSA-N	404.301	1.903	30	1	HDEF	
COC(=O)[C@@H](Cc1cccc(C#N)c1)NS(=O)(=O)c1ccc2c(c1)CC(=O)N2C	621431067	JPSDDLGLOXJOBE-QGZVFWFLSA-N	413.455	1.140	30	1	HDEF	
CCCCCCCCCCCCS(=O)(=O)[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21	1857548423	XDJAVDJDXMMQLX-UYTYNIKBSA-N	421.556	1.565	30	1	HDEF	
C=C[C@@H](C=Cc1ccc(O)cc1)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356609209	RNEMOJUBTJOCED-YDEHONBPSA-N	414.454	1.554	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1	26378615	HHBPKZBAARQLJG-LLVKDONJSA-N	424.391	1.588	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)C(=O)CCC(C)(C)[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	40718876	KYKQKZPVGFJUKT-GBVSWGERSA-N	408.491	1.728	30	1	HDEF	
C/C(=N\c1ccc2nc(N3CCN(C)CC3)c(N3CCN(C)CC3)nc2c1)N(C)C	53122792	LAAUFZAFPCQQJT-HAVVHWLPSA-N	410.570	1.745	30	1	HDEF	
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@@H]2OC2(C)C)[C@H](C[C@H](O)C(C)(C)O)C1=O	257752077	ZBRPCUWVJNPMIY-ZGZIYUGMSA-N	412.479	1.002	30	1	HDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	523041807	HXRGCHCPNUEBPG-QBGZVAEBSA-N	422.474	1.890	30	1	HDEF	biogenic
N#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1N[C@H]1CCOC1	1772605316	SMCBDIKLFBRPOE-INIZCTEOSA-N	422.445	1.839	30	1	HDEF	
Cc1c(C(=O)N2CCC([C@H](C#N)C3CC3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857577567	KQQKHGJZTQTCNV-MRXNPFEDSA-N	405.462	1.919	30	1	HDEF	
Nc1nc(C#CCCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	26377964	ULQCKSPKFVTUII-GCQDIAHQSA-N	415.494	1.122	30	1	HDEF	
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@@](C)(O)CO3)no1	219506434	XCILJWPVABWNPF-SFTDATJTSA-N	408.414	1.127	30	1	HDEF	
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@](C)(O)CO3)no1	219506510	XCILJWPVABWNPF-LEWJYISDSA-N	408.414	1.127	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C=C[C@H](C)O)=CC2=CC(=O)[C@@]1(C)O	2356333382	QNOKACNOBYOPFU-DNJOFPOZSA-N	416.426	1.659	30	1	HDEF	
CCN(CC)Cc1cc(Br)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763043	RFJPICXTWRKFGY-UHFFFAOYSA-N	405.318	1.108	30	1	HDEF	
NS(=O)(=O)c1ccc(COS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1	13835308	GODTZJVEBHTHTO-UHFFFAOYSA-N	417.333	1.935	30	1	HDEF	
N=C(N)N/N=C1\CCc2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21	45303165	APZPEQGMHIRRFU-RGVLZGJSSA-N	423.911	1.983	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@]3(OCC)C[C@@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	238779379	CQMHDUOGTKOQML-SBUWKBOFSA-N	424.490	1.637	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1C(=O)C=C(C)[C@@]12O	238779935	BPGYIXVQECGVQW-UHBCXECBSA-N	416.426	1.484	30	1	HDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncn(Cc2ncon2)c1=O	587891264	VVNHDNCBLPVYLH-UHFFFAOYSA-N	418.240	1.692	30	1	HDEF	
C/C=C(\C=C(C)\C=C\C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)OC	13910316	OHWILISHWFHITP-AWCCANKSSA-N	417.458	1.018	30	1	HDEF	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC(C)(C)O)cc3)[C@H]2C1	95874375	CSFNRWVVSOUUGY-NJYVYQBISA-N	420.575	1.383	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	96269580	UELPQYXGRIZTHA-XSEBJXQCSA-N	420.458	1.764	30	1	HDEF	biogenic
N#Cc1ccc(C(=O)Nc2cnc(F)c([C@]3(C(F)F)N=C(N)O[C@H]4C[C@H]43)c2)nc1	220649854	BJQWCYLYPFJZBO-SBOFIZKASA-N	402.336	1.933	30	1	HDEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(O)ncnc3[nH]2)cc1	586957589	CFYNFEDONWKLGM-UHFFFAOYSA-N	408.436	1.306	30	1	HDEF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@](C)(CC(=O)NO)c1ccccc1	29415363	VFPJVTCOXAYWBO-PGRDOPGGSA-N	413.474	1.322	30	1	HDEF	
CCOC(=O)c1nn(C(=O)Cn2cc(Br)c(C)n2)c(OCC)c1C#N	587877175	ZJIYGLSQYDQIPZ-UHFFFAOYSA-N	410.228	1.938	30	1	HDEF	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	1857609203	CCGOHJNZZOTPQL-JQQUVHGASA-N	404.459	1.934	30	1	HDEF	
C=C(C)[C@H]1C/C=C(\C(=O)OC)[C@H](O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	156602718	IJDFHOFWIDWFDX-VRTHMPKISA-N	420.458	1.918	30	1	HDEF	
C#CCCCO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	195489290	JSVOXPWUQZGBSV-JRBNADTISA-N	424.497	1.726	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356642248	AHYJGPRLHOAWQH-WIKSGOJNSA-N	410.463	1.247	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](OC(C)=O)C(CO)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356673649	SMJYDOJVRWBLPE-XDBFUARMSA-N	406.431	1.374	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@H](C)[C@@]34C[C@](O)(C=O)C(C(=O)O)=C3C[C@H]2[C@]42CCCN1C2	2356814035	BWWMXRIFKSHUCZ-VAMVOROUSA-N	411.502	1.038	30	1	HDEF	
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23	13585394	UNFGCPCUYMXWDG-WOCDXILNSA-N	420.458	1.803	30	1	HDEF	biogenic,in-vivo
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1CN	27182230	MWCWPTPJEIVXPL-VHAAKXEISA-N	403.414	1.356	30	1	HDEF	
O=C1C2=C(C(=O)c3ccccc31)[C@]1(CS2)NC(=O)[C@H](Cc2ccccc2)NC1=O	28636321	UEYOIARWNACGGY-NYHFZMIOSA-N	404.447	1.663	30	1	HDEF	
CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)c3cccc(OC)c3)nc21	43202183	YKUYLUJIUSRVHE-HSZRJFAPSA-N	420.469	1.626	30	1	HDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1CO	95897761	LVEXNZNIAIQEFZ-FUPPJEDESA-N	420.513	1.796	30	1	HDEF	
CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)CO	238762985	ZKHAJCMSUJTTGZ-RUZTYMMISA-N	400.475	1.794	30	1	HDEF	
N#Cc1cc(F)c([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c([N+](=O)[O-])c1	963220109	LLBMKCUFGFKGAS-JDFRZJQESA-N	410.365	1.176	30	1	HDEF	
C=C(C)C(=O)O[C@H]1CC(C)=CC(=O)C=C(C)[C@@H](O)[C@@H]2OC(=O)C(COC(C)=O)=C12	1857750810	PBUROJFWFQATGT-QXAKKESOSA-N	404.415	1.486	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C2=COC(C=CCO)=CC2=CC(=O)[C@@]1(C)O	2356751547	QKNQKIUAUKALFY-TZIWHRDSSA-N	400.383	1.538	30	1	HDEF	
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc(F)cc32)C1=O	13740599	BEOUZOQTTSXGRW-RBNQXFGJSA-N	410.357	1.244	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@@H](OC(=O)CC)[C@@]2(C)O1	40499243	BCLVIIAXLNEFOX-GLCHDCENSA-N	424.534	1.910	30	1	HDEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C	95715202	ZWVQEPOLYSDTGJ-GPMSIDNRSA-N	424.563	1.139	30	1	HDEF	
CC(=O)OCC1=C2[C@H](C[C@H](C)C[C@H](OC(C)=O)C[C@]3(C)O[C@@H]3[C@H]2OC(C)=O)OC1=O	2356609354	WSOAHCSNIZSVNV-LMYYUHKCSA-N	424.446	1.612	30	1	HDEF	
CC(=O)[C@@H]1C[C@H](O)[C@]2(C)[C@]3(O)C(=O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC(=O)[C@@]12C	2356817698	DMRGTRXELXADPE-FXDQNSRJSA-N	418.530	1.985	30	1	HDEF	
CCO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)N	45289132	FIZNHMLPUDFYHO-ZOLHPDHPSA-N	417.441	1.889	30	1	HDEF	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	95898568	QGQQBUILFZGYME-JKTDJZPLSA-N	415.490	1.822	30	1	HDEF	
O=C(CO[C@@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO	103233459	MLLATUOIXNODML-QFIPXVFZSA-N	410.470	1.474	30	1	HDEF	
O=C1NC(=O)C(/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)C(=O)N1	103235922	PXTDULUTTIDJJE-KGENOOAVSA-N	412.318	1.301	30	1	HDEF	
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncc(F)cn1	205808467	MJHURDVSKAVVBG-HXUWFJFHSA-N	411.368	1.369	30	1	HDEF	
N#C[C@H](Cc1ccc(N2CC[C@@H]3COC[C@H]3C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	261095927	FJQGLLQSIMRVNW-GADWMDBXSA-N	412.509	1.990	30	1	HDEF	
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@H]3OC(=O)[C@@]1(C)[C@@H]23	299807558	UNFGCPCUYMXWDG-DCMYXVFESA-N	420.458	1.803	30	1	HDEF	
N#Cc1nc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2nc1C#N	587002852	PBIZXIKPYDLWDX-UHFFFAOYSA-N	424.218	1.827	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)[C@@H](CC3=O)OCC(C)(C)[C@H]1CO	85531857	BWNXMEUIPMXUNC-VUKTVLQSSA-N	406.475	1.055	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C=C(COC(=O)CC(C)C)C[C@H](OC(C)=O)C=C(CO)C(=O)C[C@@H]12	253738130	PKRVXIIZNSTWTA-CMKODMSKSA-N	420.458	1.813	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)C(C)=CC)[C@H]1[C@@H](C)[C@H]2OC(C)=O	2356518281	LLCAOOIKCKWJRE-TYUHRNKXSA-N	422.474	1.292	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CC[C@@H]3O[C@]3(COC(=O)C=C(C)C)[C@H](O)C[C@@H]12	2356632249	IIXZMAXINFNCGN-SXUUSABNSA-N	420.458	1.766	30	1	HDEF	
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NC(N)=O)c2ccccc2)CC1	13833267	HRPYXBODLSBBFG-VQTJNVASSA-N	406.490	1.899	30	1	HDEF	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])c(Cl)c1	100172293	WTXSEGDBKBAVRJ-UHFFFAOYSA-N	416.861	1.007	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C#N)c(C#N)cc3[nH]2)[C@@H](C)O)cc1	586939562	WMZKLUWEQRTQOP-ADLMAVQZSA-N	411.443	1.715	30	1	HDEF	
COc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)NO)cc1	13797678	FKBDRAKAEJZJEQ-GOSISDBHSA-N	401.444	1.798	30	1	HDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O	95099186	LCOXPNVKZBRGJS-VOSWSFSHSA-N	414.520	1.858	30	1	HDEF	biogenic,in-vitro
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	100303085	URGUBECARCAPRI-PWLIJDBRSA-N	417.458	1.513	30	1	HDEF	in-vitro
C[C@@H]1COc2ccc(C#C[C@]3(O)CCCN(C)C3=O)cc2-c2nc(C(N)=O)sc21	219468818	OMGDQBYEQUXTIU-XUSGNXJCSA-N	411.483	1.740	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@]3(O)O[C@@](C)(C[C@@H]3OC(C)=O)C[C@@H](OC(=O)C(C)C)[C@@H]12	238769969	FFEWGNMVSRKASV-KMIJILSMSA-N	408.447	1.801	30	1	HDEF	
C#CC(=O)N1CCC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1	1857593391	JDAPNXNOHHKACL-MRXNPFEDSA-N	400.442	1.636	30	1	HDEF	
COCCNC(=O)[C@H]1CCC[C@H](NC(=O)c2ccc(C#N)cc2)CN(C)C(=O)C1	2356302326	RPICZRKDQYHRPI-ROUUACIJSA-N	400.479	1.068	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C[C@@H](OC(C)=O)C=C(C)C=C2OC(=O)C(CO)=C21	2356574063	LPPWEAUPTYGJCA-OXTHUFEASA-N	406.431	1.627	30	1	HDEF	
COc1ccc(CN2C(=NCC(C)C)S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@H](O)[C@H]32)cc1	2356824973	HAHKEWLBPBRSNO-MDMSPXHWSA-N	407.536	1.220	30	1	HDEF	
COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3cccc4ccccc34)S[C@H]12	2356835932	KVOKEHWDMUYSQI-VINWQNLFSA-N	415.515	1.405	30	1	HDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@H]1CO	95897574	JGASAQCRFHELFK-XPNTWCBSSA-N	420.513	1.796	30	1	HDEF	
C=C1C(=O)[C@]23[C@H]4[C@H](C[C@H]1[C@H]2O)OC(C)(C)O[C@H]1CCC(C)(C)[C@H]2[C@H](O)[C@@]3(O)OC[C@]142	95911188	ZMQMQOGLLZCWSG-LBZBAOPTSA-N	420.502	1.145	30	1	HDEF	biogenic,in-vitro
NS(=O)(=O)c1ccc(NC(=S)NN=C2C(=O)Nc3c(Cl)cccc32)cc1	1772617692	HIHZSQVRMUGQDQ-UHFFFAOYSA-N	409.880	1.630	30	1	HDEF	
COC1=C/C(=C/NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)C=C([N+](=O)[O-])C1=O	15961921	IGTZQILJBCIRTG-VAWYXSNFSA-N	407.448	1.925	30	3	HDEF	
CCCCNC(=S)N/N=C1\C(=O)N(CN2CCOCC2)c2ccc([N+](=O)[O-])cc21	28651542	RUNANRYZBRFUCW-SILNSSARSA-N	420.495	1.199	30	1	HDEF	
COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@@]21NC(=N)N(CC(N)(F)F)C1=O	1772587212	AUHUWNLISAPYNL-OQRDJCCKSA-N	403.433	1.803	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@]2(O1)[C@](C)(O)[C@H](O)[C@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@@H](O)[C@@]12C	2356608142	GIILMYMPOMMNMF-QCDUZCBPSA-N	410.507	1.520	30	1	HDEF	
CC1=C/C(=C2\C=C(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)NN2)C(=O)C=C1	104020335	ZDANNYITOYIKGK-MSUUIHNZSA-N	403.442	1.754	30	3	HDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@]3(O)O[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@H]12)C[C@H]3OC(C)=O	195467792	FFEWGNMVSRKASV-BKSLCZEQSA-N	408.447	1.801	30	1	HDEF	
C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	13478873	DKTGSDOVAVZDAS-UIPULRCOSA-N	421.457	1.620	30	3	HDEF	
COc1ccc(S(=O)(=O)N2Cc3cc([N+](=O)[O-])ccc3C[C@H]2C(=O)NO)cc1	1489011	CCOMNSWISYQLEX-INIZCTEOSA-N	407.404	1.224	30	1	HDEF	
CS(=O)(=O)c1ccc(Nc2nn([C@H]3CC[C@@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1	221849100	HFIMQKPETJSAHQ-KFNAQCHYSA-N	403.464	1.355	30	1	HDEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H](CCO)CCCC)cc1	2356414871	TYYDCWXIABCATP-NFOFIHSESA-N	410.507	1.559	30	1	HDEF	
COc1ccc(CCCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1	58590749	PPACBCFRZQTQAI-WMZOPIPTSA-N	406.479	1.565	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	103952531	OHCQJHSOBUTRHG-NKZPQHGYSA-N	410.507	1.520	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@H](OC(C)=O)C(=C)[C@]1(O)CC=C(C)[C@H]21	238737410	XDWMWDMIPCSQNB-NKDHHQRPSA-N	418.442	1.372	30	1	HDEF	
C=C[C@]1(C)[C@@H]2O[C@@H](OC(C)=O)[C@@]3(CO3)[C@H]1[C@@H](OC(=O)C(C)C)[C@@H]1C(=C)C(=O)O[C@@H]12	238758000	UKKQHKIAOHJEFX-FWIIMRQWSA-N	406.431	1.531	30	1	HDEF	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	253851710	KEHJMTZZVXLHOZ-PWQJVZBHSA-N	408.454	1.543	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(CCC[C@]2(C)CO[C@H](OC(C)=O)[C@@H]21)COC3=O	2356677857	LDVAMGJVECPOLP-OJSWZPBRSA-N	404.459	1.768	30	1	HDEF	
CCc1ccc(C2=C(C)C(=O)[C@@]3(O2)C(=O)N[C@@](OC)(C(=O)c2ccccc2)[C@H]3O)o1	13367975	PXIIDWGMSCTXAQ-ILWGZMRPSA-N	411.410	1.627	30	1	HDEF	
Cc1ccccc1Oc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1	28373861	ZXSHUUVACBVHFP-IEBWSBKVSA-N	407.444	1.586	30	1	HDEF	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@@H]12	34148759	JSVOXPWUQZGBSV-WKPBBPEKSA-N	424.497	1.726	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(/C)C[C@@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12	238732732	XZKPJTYEMBUMKN-VHYIJHCKSA-N	420.458	1.525	30	1	HDEF	
Cc1c(F)ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12	586940451	RYJOJAIQYKFDII-UHFFFAOYSA-N	401.423	1.477	30	1	HDEF	
Cc1sc2c(c1C)CCN[C@@]21CCC(=O)[C@@]12NOC(=O)CNC(=O)OC2(C)C	963009387	LQQCLJITFYIWNM-OALUTQOASA-N	407.492	1.374	30	1	HDEF	
CCC=C[C@@H]1O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@H]2O	2356609273	UCUHTBUWKCQZNJ-ASDBKBKSSA-N	413.426	1.048	30	1	HDEF	
CSC[C@@H]1NC(=C2CC=CC2=O)[C@H]([C@H](C)[C@H]2C(=O)N(C)c3ccccc32)NC1=O	2356621889	UAPDNDKYPBHNQT-VBRXXALCSA-N	411.527	1.985	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H]2O[C@@H]2[C@H](C)[C@]1(O)C(=O)C[C@@H](C)OCC	2356723267	CLNYGANQQXSRKV-DBSWEBHSSA-N	424.490	1.575	30	1	HDEF	
COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](O)C[C@@H]3C(=O)NCCS)ccc2c1	35997189	IJIYGFDQPZLRLV-SOVGHPHASA-N	402.516	1.960	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	141511323	RDZDKJXIRQNZFT-NLFDTEPDSA-N	420.458	1.764	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	525915246	PFXSSGQUYSAATP-NJBGEDAYSA-N	422.474	1.844	30	1	HDEF	biogenic
Cc1cc(O)cc(O)c1C(=O)O[C@H]1CC2=C(COC(C=CCO)=C2)C(=O)[C@]1(C)O	2356405920	IJXINSBAHMLBBL-LAUBAEHRSA-N	402.399	1.415	30	1	HDEF	
C=C[C@@]1(C)[C@H](C(=C)CO)[C@H]2OC(=O)C(=C)[C@H]2C[C@H]1OC(=O)C(=C)[C@H](O)COC(C)=O	2356494641	KYUNHTGKGDKBKQ-LYEKVEMZSA-N	420.458	1.237	30	1	HDEF	
C=CCc1ccc(O[C@H]2O[C@H]([C@H](O)CCCO)[C@H](O)[C@@H](O)[C@@H]2OCCCCC)cc1	2356540146	NKYGBRVAICAKJL-GNWGRXFHSA-N	424.534	1.949	30	1	HDEF	
C=C[C@@]1(C)C[C@@H](O)C2=C([C@H]1O)[C@H](OC(C)=O)C[C@H]1[C@]2(C)[C@@H](O)CC[C@@]1(C)C(=O)OC	31157113	OKEBEOPRWZEJIC-AJZSHPDJSA-N	422.518	1.893	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C=C[C@H](C)O)=CC2=CC(=O)[C@]1(C)O	2356333385	QNOKACNOBYOPFU-UCKPHOHISA-N	416.426	1.659	30	1	HDEF	
COc1ccc2c(c1O)N(C(C)=O)[C@@H]1C[C@H]3CCN(C)CC[C@]21C(=O)[C@@]31O[C@H]1C	2356424459	PCKNNBQTKQWZDD-WEYVMXHUSA-N	400.475	1.846	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	2356438698	PFXSSGQUYSAATP-CKNRQXRDSA-N	422.474	1.844	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-]	26296041	MMQDSLKYJQNMKJ-LLVKDONJSA-N	424.391	1.588	30	1	HDEF	
O=C1C2=C(C(=O)c3ccccc31)[C@@]1(CS2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O	28636323	PHBSNMGRVZOHTB-OYHNWAKOSA-N	420.446	1.368	30	1	HDEF	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1OC	95556897	BPVVNBZGAODJNC-QZTJIDSGSA-N	414.506	1.799	30	1	HDEF	
CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)CC#N)C[C@@H]43)c(F)c2)C(=O)O1	101972105	NVOGEKVQDAPFJT-HWLIBYHHSA-N	400.410	1.372	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(C)=C1C=C[C@@](C)(O)[C@H]12	2356504530	VEADPODAIDAGDS-NPXAPSLPSA-N	418.442	1.372	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21	2356541790	NNKKUIWISOTKMG-LSWYUMSHSA-N	406.431	1.915	30	1	HDEF	
CO[C@@H]1[C@H](C)O[C@@H]2Oc3cc(C=NO)nc(-c4ccccn4)c3O[C@]2(OC)[C@@H]1O	2356715974	YNXSNSIBBVMOQU-NHXCRNQVSA-N	403.391	1.186	30	1	HDEF	
O=C(NCCN1CCCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=Nc3ccccc3)S[C@@H]12	2356870678	XTRCBXARSCYJED-LFDJNIOPSA-N	418.563	1.092	30	1	HDEF	
C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	13478818	QRIBTCFGQIFVQQ-PYMMGVMUSA-N	409.446	1.454	30	3	HDEF	
C/C(CN1C(=O)c2ccccc2C1=O)=N\NS(=O)(=O)c1cccc(C(=O)O)c1	17212451	SARVTTPZBNPTSE-YBFXNURJSA-N	401.400	1.335	30	1	HDEF	
CCCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	43569475	YLVSKHWXLBYCTG-WERVVEIQSA-N	422.522	1.421	30	1	HDEF	
CC#CCOc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCO3)N=C(C)C(N)=N2)cn1	169708519	LGQYIGQUEVQRCI-NRFANRHFSA-N	404.430	1.898	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@](C)(O)/C=C2\OC(=O)C(COC(C)=O)=C21	238770755	NNKKUIWISOTKMG-ABPLQGRYSA-N	406.431	1.915	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@@H]12	254193957	UZTYOOVAPGOQDZ-ZHQFXFGZSA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@@H](OC(=O)C(=CC)CO)[C@@H]12	2356747729	SKJJPOYYPMEUNU-WTGUMLROSA-N	420.458	1.525	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1SC(=NCc1ccco1)N2Cc1ccc(F)cc1	2356814057	BXCYIMNIOXVSGT-MDMSPXHWSA-N	419.478	1.488	30	1	HDEF	
CCCCC[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@H]2O	2356820885	FPGCNPLWJPFKCT-SZLKJRAXSA-N	417.458	1.256	30	1	HDEF	
O=C1C(C2=N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)=C(O)c2ccccc21	8578080	OUOKVJSVEGTKTA-CPUCHLNUSA-N	402.362	1.866	30	1	HDEF	
O=C1C(C2=N[C@@H](C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)=C(O)c2ccccc21	13865048	OUOKVJSVEGTKTA-GRDNDAEWSA-N	402.362	1.866	30	1	HDEF	
O=C(Cc1ccsc1)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40767001	AXSIACOWQZYXSH-HZPDHXFCSA-N	406.529	1.907	30	1	HDEF	
CC(C)[C@H](CC(=O)N1CCN(c2ccccc2)CC1)C(=O)N[C@H](C=O)CC(=O)O	58590468	RLTMXFUHUPRYDG-WMZOPIPTSA-N	403.479	1.156	30	1	HDEF	
CC(C)CS(=O)(=O)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCC#N	95572965	COHDBAOKWSPGSL-AWEZNQCLSA-N	407.517	1.710	30	1	HDEF	
NCCCCNC1=C2C(=O)c3c(O)ccc(O)c3C(=O)C2=C(NCCCCN)CC1	169323874	QRSXKJKWPBAIMR-UHFFFAOYSA-N	414.506	1.436	30	1	HDEF	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	169359040	URGUBECARCAPRI-LINDUQSNSA-N	417.458	1.513	30	1	HDEF	
COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@@H]2[C@@H]1C	2356317012	JYIBFERRNVZOGH-ZRHQJTOQSA-N	407.555	1.949	30	1	HDEF	
O=C1C=C(CO)C(=O)[C@@H]1Cc1cc(O)c(O)c(Br)c1Br	2356801266	RKZPFSHHOASLHQ-SSDOTTSWSA-N	406.026	1.852	30	1	HDEF	
CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@](C)(C=O)[C@@]12O[C@@H](O)CC2(C)C	2356839311	LSWYHGKQCPIPOM-VEMQMTOOSA-N	418.442	1.731	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C(C)=C1CC=C(C)[C@@]12O	238734415	SFKJILQRXVUOPX-WZTLTSTHSA-N	418.442	1.516	30	1	HDEF	
COc1ccccc1[C@H](C)n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1	1857751504	XYTMRDRBLGUEDP-BBRMVZONSA-N	404.471	1.615	30	1	HDEF	
C=CC(C)(C)[C@]1(C[C@H]2NC(=O)C(=Cc3c[nH]cn3)NC2=O)C(=O)N(O)c2ccccc21	2356823099	GIYROBMIPLLHQE-ZHRRBRCNSA-N	421.457	1.641	30	1	HDEF	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@@](C)(c2ccccn2)c2ccc(C#N)cc21	219008958	GZPIAGZKTWNMIZ-ROMRWMGNSA-N	419.529	1.915	30	1	HDEF	
CCCCCCCCCCCC[S@@](=O)[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21	1857574272	USUBBLBZXUZTKN-CPXLMBNHSA-N	405.557	1.899	30	1	HDEF	
O=C1C(C2=N[C@@H](C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)=C(O)c2ccccc21	13865051	OUOKVJSVEGTKTA-JKIFEVAISA-N	402.362	1.866	30	1	HDEF	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC(C)(C)O)cc3)[C@H]2C1	95874377	CSFNRWVVSOUUGY-NJDAHSKKSA-N	420.575	1.383	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@@H](OC(=O)C(C)=CCO)[C@H]12	2356546349	INXZZSZBRLXKNT-UAFMIMERSA-N	420.458	1.525	30	1	HDEF	
O=C(NCCc1ccccn1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O	13779395	PUAOSZVSSGLNOX-SFHVURJKSA-N	423.356	1.554	30	1	HDEF	
C=C(C)[C@H]1C[C@H]2O[C@@](O)(/C(C)=C\C(=O)/C=C(/C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O	29470206	HMJCTYOUGGYKMA-XEADWFIOSA-N	418.442	1.516	30	1	HDEF	
C=C1[C@H]2C[C@@H]3O[C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@](C2)([C@@H]3[C@@]54C=O)[C@@H]1OC(C)=O	2356416912	JXRIWSKKASMDPB-OQBQMCFQSA-N	404.459	1.765	30	1	HDEF	
CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@](C)(C=O)[C@@]12O[C@H](O)CC2(C)C	2356839309	LSWYHGKQCPIPOM-IKHXMJMHSA-N	418.442	1.731	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@H](C)[C@@]34CCC(C(=O)O)=C3C[C@H]2[C@]42CN1CC[C@H]2CNC	2356854195	RMQXGKVGZKXVLF-BWWKSHDKSA-N	410.562	1.944	30	1	HDEF	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C[C@@H]2C(=O)NO)cc1	13804586	GOLRDGXHDIYHCN-GOSISDBHSA-N	405.476	1.076	30	1	HDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O	2356475344	YMPWPCCKHJEKMC-OLGWUGKESA-N	410.463	1.680	30	1	HDEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@H](CCN2Cc2cccc(Cl)c2)N1C	2356843978	NRGFRWFMIIETGF-HBFSDRIKSA-N	402.926	1.243	30	1	HDEF	
COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(C)=O)C[C@H]34)cc2)cc1	95871560	DYWPORCZNYIPII-CQOQZXRMSA-N	404.466	1.612	30	1	HDEF	
C[C@@H]1CN(C(=O)O[C@H]2CCOC2)CCN1c1ncc(OCc2ccncc2C#N)cn1	169322378	ZUDZPIGJFSGJEW-QAPCUYQASA-N	424.461	1.758	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@H]12	2356429591	AYRJDRAUZQKPPW-NJSDMQEFSA-N	420.458	1.810	30	1	HDEF	
COC(=O)c1ccc(CCCCN/C(N)=N\C(=O)c2nc(Cl)c(N)nc2N)cc1	34662327	BLDRVAKLJPKASG-UHFFFAOYSA-N	419.873	1.148	30	1	HDEF	
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)n1	167400771	GIKOSRRRDYUWLE-SFHVURJKSA-N	404.352	1.896	30	1	HDEF	
C[C@](CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1)(C(=O)NO)S(C)(=O)=O	169708174	DBRUEVNKHQJZOQ-FQEVSTJZSA-N	405.472	1.770	30	1	HDEF	
N#C[C@H](Cc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	221946430	WFGUJMCVHUBYAT-IIZPIQPGSA-N	421.545	1.437	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)C(=CCOC(C)=O)CO)[C@H]12	2356399916	KJVWRZGLXRPUHV-ZCNNSNEGSA-N	420.458	1.527	30	1	HDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cnc(C#CCN)cc1c2C	13740834	POYHVRFAKWNGSN-QHCPKHFHSA-N	416.437	1.093	30	1	HDEF	
CN1Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCOCC4)cc3)cc2C1=O	113496283	ALYPEORYGVOPDI-FQEVSTJZSA-N	418.497	1.998	30	1	HDEF	
COCCN1CC[C@@H](c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C1	219322872	IQICHZGNSROSIQ-MOFJNDHNSA-N	414.525	1.953	30	1	HDEF	
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12	473113000	HCEZBQKGULOZLN-CAOOACKPSA-N	424.826	1.954	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@H]12	2356474327	NBRAQNXWMLYAFU-OACYRQNASA-N	408.447	1.644	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	2356555422	URGUBECARCAPRI-UYCZECGFSA-N	417.458	1.513	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@H]12)C[C@@H]1O[C@]13C	2356613765	YBUYFISGJBZVBT-PGFYNELSSA-N	418.442	1.613	30	1	HDEF	
COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OC)nn1)C3=CC2=O	27737022	GWJYYOWJVUROLU-KPYIBPHBSA-N	420.425	1.802	30	1	HDEF	
CC(=O)O[C@H]1CC[C@@H]2[C@]3(C[C@H](O)c4ccoc4)C(=O)OC[C@]2([C@H](O)C[C@H]3C)[C@@]12CO2	95919020	YXZZVNUGSZFDMS-UHRCTWHHSA-N	420.458	1.744	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C/C(C)=C\CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	169646477	MLZLMCHCVOHYEK-YAIVRRDKSA-N	420.458	1.954	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(=CCOC(C)=O)CO)[C@H]12	2356522160	XZKPJTYEMBUMKN-WCIQWLHISA-N	420.458	1.525	30	1	HDEF	
CC(C)C[C@H](NC(=O)c1cccc(-c2csc(N=C(N)N)n2)c1)C(=O)NCC#N	82061240	MSDWTCJJTBTXBY-AWEZNQCLSA-N	413.507	1.499	30	1	HDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O	95099185	LCOXPNVKZBRGJS-ADXOPFBHSA-N	414.520	1.858	30	1	HDEF	biogenic,in-vitro
COCCNC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(C#N)cc1	82159874	FWSSBNSNXOPLSG-MRXNPFEDSA-N	408.462	1.093	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1	95797838	XBXYEYIPSWSCAZ-SBHAEUEKSA-N	402.516	1.159	30	1	HDEF	
N#Cc1cnccc1COc1cnc(N2CCN(C(=O)O[C@@H]3CCOC3)CC2)nc1	116207380	RAUPTGZJXGKYBU-QGZVFWFLSA-N	410.434	1.370	30	1	HDEF	
CC(=O)N[C@@H]1CCCN(c2ccnc3c2n(Cc2ccccc2C#N)c(=O)n3C)C1	299822614	APXBKBRLYLFTQV-GOSISDBHSA-N	404.474	1.760	30	1	HDEF	
COc1cccc(OC)c1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1	1857604290	FCUBHAZZUHVYSN-ZDUSSCGKSA-N	406.443	1.004	30	1	HDEF	
CO[C@@H]1C2=C(C(=O)C3=C(C2=O)S(=O)(=O)CCN3)C(C)(C)[C@@H]2CC[C@](C)(OC)[C@@H]12	2356638326	ZTZWYSPNHVXCJT-LSOZTSDHSA-N	409.504	1.151	30	1	HDEF	
COCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(C#N)cc2)n1	82158777	MUPCDNAWNDUESB-UHFFFAOYSA-N	408.462	1.378	30	1	HDEF	
C[C@@](CCc1ccc(-c2ccc3c(c2)C(=O)NC3)c(F)c1)(C(=O)NO)S(C)(=O)=O	169708215	AAEOUBQQWBJCRS-HXUWFJFHSA-N	420.462	1.977	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	238779226	DXPFQBFCOCKNEU-FSJVVUHQSA-N	420.458	1.810	30	1	HDEF	
CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1	587261969	KGHUPABZUOYZLX-UHFFFAOYSA-N	416.415	1.870	30	1	HDEF	
Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1N1CCOCC1	587890198	VAOOTYNPIGHUQF-UHFFFAOYSA-N	420.300	1.913	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)C3=C[C@@H](O)OC3)[C@@H]12	1857749611	BPXQFTVSXNBJTB-MFKWGIFDSA-N	418.442	1.889	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356461466	HLEQIALHIWJEKM-DNUSTOCVSA-N	408.447	1.167	30	1	HDEF	
C=C1C(=O)O[C@H]2C=C(CO)CCC=C(C)C[C@@H](OC(=O)C(=C)[C@@H](O)COC(C)=O)[C@H]12	2356535947	CWWRPXCOCWBKLA-YRPNKDGESA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCC[C@](C)(O)C[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12	2356665565	MXSFJGBBCLJHSF-GHDARCQNSA-N	422.474	1.749	30	1	HDEF	
N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3N)C2=O)cc1	40939047	ZAKVYFKOQFBNTN-IBGZPJMESA-N	415.457	1.311	30	1	HDEF	
CNC[C@H]1Oc2ncc(C#Cc3cccc(OC)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95734414	FZSLNURVQGYNPU-HYFFOGBASA-N	423.513	1.930	30	1	HDEF	
CO[C:20]1=[CH:16][C@H:9]2[C@:5]3([c:3]4[c:2](OS(=O)(=O)O)[c:4]([O:7][CH3:14])[cH:8][cH:13][c:6]4[CH2:12][C@@H:15]2[N:19](C)[CH2:18][CH2:11]3)[CH2:10][C:17]1=[O:21]	100044517	BQYVPIDNDOXCLZ-QHRIQVFBSA-N	409.460	1.494	30	1	HDEF	biogenic,in-vitro
CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(-c2ccc3c(ccn3C)c2)cc1	225161012	IZTRZLWEKWVVKR-QFIPXVFZSA-N	408.458	1.927	30	1	HDEF	
C=C1CC[C@@H]2[C@](C)(COC(=O)C(=O)O)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1C(=O)OC[C@H]1O	2356836541	LBWGMBCRIXRVEF-GHVKUXKMSA-N	422.474	1.598	30	1	HDEF	
N#Cc1ccc(Oc2ccc(S(=O)(=O)NC3(C(=O)NO)CCOCC3)cc2)cc1	27090952	KWEXGQXQATXFLU-UHFFFAOYSA-N	417.443	1.683	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](OC(=O)CC)[C@@H](O)[C@@]2(C)O1	40741515	ZJDCOSLEXQHQRD-MDPFJFIBSA-N	424.534	1.910	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@@](C)(CCC=C3C(=O)OC)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	85693683	LZXZHYRFNAIDPV-YAUQZUFNSA-N	406.431	1.614	30	1	HDEF	
CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1C1(O)COC1	219485724	AQIZGKWTHZEPDX-UHFFFAOYSA-N	411.433	1.560	30	1	HDEF	
C=C[C@@H]1CN2CC[C@@]3(C(=O)Nc4cccc(OC)c43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)CO	238773587	LPPSQLSKPLHWFA-CWMNIPHRSA-N	412.486	1.873	30	1	HDEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)[C@H](O)C[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	255209333	FJXWBXGFWCHFFE-SZNBYBCESA-N	402.487	1.674	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(/C=C/CO)OC[C@H]2[C@@H]1O	474606907	IBOLUJUHKDADNQ-XWEVTOJWSA-N	402.399	1.271	30	1	HDEF	
N#Cc1ccc(N(CC(=O)N2CCC(CN)CC2)Cc2ccc(C(N)=O)cc2)cc1	1772644449	SBBJJNPEXFTNDK-UHFFFAOYSA-N	405.502	1.861	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)C(C)=CC(=O)[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356460084	JLBQEAAXUJNTIF-PGIRCJHISA-N	418.442	1.971	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@@H]21	2356689272	DITPMESACDRAQN-AHJHQAMKSA-N	418.442	1.566	30	1	HDEF	
C[C@@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	82230080	ODJLBQGVINUMMR-YXKQBRRISA-N	404.503	1.898	30	1	HDEF	
C[C@@](CCn1ccc(-c2ccc(F)c(F)c2F)cc1=O)(C(=O)NO)S(C)(=O)=O	84633541	VIZDLJJVSWKHAS-QGZVFWFLSA-N	418.393	1.631	30	1	HDEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)C	95712423	CDFLZEIXHHMZCJ-CBGDNZLLSA-N	408.502	1.658	30	1	HDEF	
C=C(COC(C)=O)C(=O)O[C@@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@H](O)C/C=C(\C)[C@H]1O	238773223	RQEOTJKJDMCFIQ-ZJICUATBSA-N	406.431	1.133	30	1	HDEF	
C=C(NNC(N)=S)[C@@H]1C(=O)OC(C)=C[C@]12N[C@@H]1CC[C@@H]1c1ccc(OC)cc12	962991609	DOAMUEBFLBMYEV-WVSUBDOOSA-N	400.504	1.668	30	1	HDEF	
C=C(C)[C@H](CC(=O)OC)C1=C[C@@H]2C(=O)O[C@@H]3C[C@](C)(O)[C@H]([C@H]23)[C@@]12CC(=O)C[C@@H]2O	2356585503	RTCUGKLGJQJCEB-LUCSDMRESA-N	404.459	1.321	30	1	HDEF	
CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1	13835742	HAIGFFSNUYJTQK-MAUKXSAKSA-N	411.524	1.598	30	1	HDEF	
O=C(NO)[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1	35270749	KHPCWXARHPFXQT-LJQANCHMSA-N	422.485	1.306	30	1	HDEF	
C=CCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C(=O)O)cc3C)cc2)C1=S	169336828	ZRSQAYWBSUZVJY-UHFFFAOYSA-N	420.472	1.183	30	1	HDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C#N	27316698	GQZZNTHTFLEHKH-QFIPXVFZSA-N	403.394	1.960	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	40499244	BCLVIIAXLNEFOX-AXYNBTRTSA-N	424.534	1.910	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)CO[C@](C)([C@@H](C)O)[C@@H]1OC(C)=O	2356287652	NCAKRLCHHKDUKE-CVDYJQMJSA-N	408.447	1.620	30	1	HDEF	
CS(=O)(=O)c1ccc(O[C@@H]2COCCN(C(=O)c3ccc(C#N)cc3)C2)cc1	2356456707	NSCHPRGTZOISIN-SFHVURJKSA-N	400.456	1.882	30	1	HDEF	
COC(=O)[C@]12O[C@@H]1[C@H]1C[C@@H]3[C@@]4(C)C[C@@H](c5ccoc5)O[C@@]45C[C@@H](OC5=O)[C@]32C(=O)O1	2356565637	FZLCCQVZOOLAJI-BOECBDNLSA-N	416.382	1.058	30	1	HDEF	
CCO[C@@H]1CC(=O)[C@H](O)[C@H](O)C[C@@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C1	2356720774	JTLLMORCPKAAMY-HXBIRQHCSA-N	424.446	1.266	30	1	HDEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2Cc2cn(C)c3ccccc23)N1C	2356824428	GUUWFEWDPIYOQW-JMUQELJHSA-N	421.545	1.081	30	1	HDEF	
C[C@@H](OCc1ccccc1)[C@@H](NS(C)(=O)=O)C(=O)N[C@H](C=O)Cc1ccccc1	26578631	FBLCORIGBOTKPH-LSTHTHJFSA-N	418.515	1.436	30	1	HDEF	
CC(C)O/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1CN	27109753	BRUHCMALFYOTMM-OIGYVUSJSA-N	417.441	1.745	30	1	HDEF	
NC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCF	73200327	ARRPUODNJCLQGP-NOLAOJQXSA-N	407.377	1.263	30	1	HDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2cccc(C(=O)N(C)C)c2)[C@H]1CO	95667132	SKWOUUIRWZXIJN-MQSCRBSSSA-N	420.513	1.796	30	1	HDEF	
COc1ccc(-c2nc3c(C(=O)NCC(=O)N4CCC[C@H]4C#N)ccnc3[nH]2)cc1	169310713	KNEATCQGGFDGRB-AWEZNQCLSA-N	404.430	1.878	30	1	HDEF	
C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)O)cc2c1C=c1nc(O)c(=C)nc1O	299867215	XRXRJPUJKHKSBM-IBGZPJMESA-N	423.513	1.746	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]3[C@H](OC(=O)CC(C)C)C[C@H](OC(C)=O)[C@]3(C)[C@H](O)[C@@H]12	2356441221	JZZXHIGYDDCVDC-PUJWAPMDSA-N	424.490	1.372	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](OC(=O)C(C)=CCOC(C)=O)CC[C@]3(CO3)[C@@H]21	2356473204	XEBIHJVLTHUZQM-NJOKITKISA-N	420.458	1.455	30	1	HDEF	
CC=C1C[C@H](C)[C@@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356516491	ZOIAVVNLMDKOIV-KPFBPEDLSA-N	407.463	1.580	30	1	HDEF	
CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	3821383	USEJKZYMWYHGSP-KSZLIROESA-N	405.495	1.416	30	1	HDEF	
CCO/N=C1\C[C@@H](NC)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	66074995	WXJQYALOYUYNRS-BDTGEYNQSA-N	417.441	1.759	30	1	HDEF	
N#C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)c1c[nH]c2ccccc12	87529088	FGSKBDHSKRORJJ-AEGPPILISA-N	404.448	1.227	30	1	HDEF	in-vitro
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(COC([C@H]3O[C@@H]3C)=C2)C(=O)[C@]1(C)O	238765035	QSVFYERHYCOPJJ-KYXQRLCFSA-N	402.399	1.653	30	1	HDEF	
COc1c(C)cc([C@@]2(CC#N)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1C	963201286	GFJNXZKGSPSQCN-BSRJHKFKSA-N	419.485	1.950	30	1	HDEF	
Cc1ccccc1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1	593002	XWNLDJDYIDRBJI-UYAOXDASSA-N	421.471	1.373	30	1	HDEF	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	66075597	HTDUMBMYPNRUSM-IPRZREKISA-N	401.463	1.701	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	95898659	LYYREMJMDQKNES-OPNNQBFTSA-N	415.490	1.822	30	1	HDEF	
Cc1ncnc(N2CCC(CC(=O)NCCN(C)C)CC2)c1C#Cc1ccc(N)nc1	149206575	SDOUTXVRXSDMAY-UHFFFAOYSA-N	421.549	1.446	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)C[C@H](O)C(C)=C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356447287	ZFUOPNBNUOUKMM-PXTPFGJHSA-N	420.458	1.524	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(=CCO)COC(C)=O)[C@H]12	2356516201	OWLQZICLPSGTPU-WTGUMLROSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](O)[C@H](OC(=O)C(=CC)COC(C)=O)[C@H]12	2356578388	PZANPDUAIFOXLC-LTFPLMDUSA-N	420.458	1.524	30	1	HDEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2cnc3ccccc3c2)CC1	95591594	BFXIUZSTRFRTSU-LGYWMIHWSA-N	403.486	1.927	30	1	HDEF	
CC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)[C@@](C)(O)C(O)=C(C(C)=O)C2=O)C1=O	1772604982	QIIXDIMXGJECAI-HXUWFJFHSA-N	406.387	1.746	30	1	HDEF	
CCCn1c(=O)c2nc(-c3cnn(CC#CC4(O)CCCC4)c3)[nH]c2n(CCC)c1=O	1772643310	NACSZQXZJDFEIU-UHFFFAOYSA-N	424.505	1.878	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356449205	FGHHYGLRTWXEOP-TYNFCZEMSA-N	420.458	1.762	30	1	HDEF	
C=CC(C)(C)[C@]12C[C@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@@H]1N(C=O)c1ccccc12	2356718846	IARYZEMKPILIFA-HARLFGEKSA-N	417.469	1.934	30	1	HDEF	
N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](O)CN32)cc1	96940503	YLKLDYMLLCFZFB-SXYSDOLCSA-N	405.429	1.989	30	1	HDEF	
Cc1ccc(S(=O)(=O)N2CCS[C@@H]2C(=O)N[C@@H](C=O)Cc2ccccc2)cc1	169337276	ROTHGUTUJGBIDO-YLJYHZDGSA-N	418.540	1.985	30	1	HDEF	
O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(C(=O)NO)c1	473107471	JEFFYIBQTHPKLI-UHFFFAOYSA-N	403.416	1.369	30	1	HDEF	
Cc1c([C@@]2(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c(C#N)c2n1CCC2	963209349	WBDPNYUPVMLZES-HOIFWPIMSA-N	404.474	1.359	30	1	HDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)[C@@H](O)C[C@H]2C1=CC(=O)OC1	2356510895	QJKATDKDXQSALV-YBZSRYRESA-N	404.503	1.754	30	1	HDEF	
COC1=CC(=C2NN=C(SCC(=O)Nc3cc(C)on3)N2C)C=C(OC)C1=O	104024762	BOPSWXAYRXVNSF-UHFFFAOYSA-N	405.436	1.316	30	3	HDEF	
C[C@@](CCc1ccc(-c2ccc3c(c2)C(=O)NC3)cc1)(C(=O)NO)S(C)(=O)=O	169708223	IYYRHZAMZHSRBJ-HXUWFJFHSA-N	402.472	1.838	30	1	HDEF	
CN1CCN(CCCn2c(O)cn(/N=C3\CCOc4ccc(Cl)cc43)c2=O)CC1	169721357	DFTVYKQNZZTRNH-OQKWZONESA-N	419.913	1.681	30	1	HDEF	
CC1(C)[C@@H]2CC[C@]3(C)OB(CC[C@H](N)C(=O)NS(=O)(=O)C(F)(F)F)O[C@]13C2	170026946	AGCVSCGKRJZOKJ-XXSPCDMZSA-N	412.239	1.542	30	1	HDEF	
CC1(C)O[C@H]2O[C@H](CNC3=C(Br)C(=O)c4ccccc4C3=O)[C@H](O)[C@H]2O1	1857770689	ZPCVLBIYJCLNKY-ITDAGMBRSA-N	424.247	1.499	30	1	HDEF	
CC(=O)OC[C@@]1(C)[C@H]2[C@H](O)C(=O)C(C)=C(CC[C@](C)(O)CCO)[C@@]2(C)CC[C@H]1O	2356443872	CCKUOYDCCGWXEK-SROFAIGKSA-N	412.523	1.507	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@H](C)[C@H]12	2356519913	SLVGRMVYTQSPOA-NHGPQLKBSA-N	414.882	1.467	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	15157892	BYUKSWNOQHMDGX-LZKMZAPUSA-N	420.458	1.764	30	1	HDEF	
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	17252276	RXCLXNSXZYZMNY-YCVVXREPSA-N	418.471	1.200	30	1	HDEF	
CC(C)O/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN	27109751	BRUHCMALFYOTMM-NBSCSRKSSA-N	417.441	1.745	30	1	HDEF	
CN[C@H]1C/C(=N\OC)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	66102322	AVAPZTCNKOXTGW-KILFYSHISA-N	403.414	1.369	30	1	HDEF	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	169294561	XANIKYZLQSODCB-QUVRYOLLSA-N	413.518	1.441	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@@H](O)[C@@]2(C)O1	238783147	CLOQVZCSBYBUPB-OOKDPJQCSA-N	410.507	1.520	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@H]12	2356466335	BGNYEVHTEQZTRS-LAZUMZDMSA-N	408.447	1.500	30	1	HDEF	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](CC(=O)O)C(=O)NO)cc1	95562565	FKXLMCJOOJLADK-INIZCTEOSA-N	408.432	1.235	30	1	HDEF	
CC(C)CCN(CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)OCO2	103205401	DHOMHRUCOXXIAN-HNNXBMFYSA-N	420.466	1.792	30	1	HDEF	
C#CCN1C(=O)[C@@H](C(=O)OCC)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cccnc21	587398373	FTZXLPQHPJPQFQ-FDDCHVKYSA-N	419.437	1.992	30	1	HDEF	
Cn1cncc1C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	143115929	JZZYQXJKGTXYCE-IBGZPJMESA-N	418.453	1.394	30	1	HDEF	
COCCC(=O)NCC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1	149159768	YEXFZJLTJPZMAH-UHFFFAOYSA-N	408.506	1.531	30	1	HDEF	
C=C1C(=O)O[C@H]2C=C(COC(C)=O)[C@@H](O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	299806919	IOURGKLXEVLPNY-RJKGZPAWSA-N	420.458	1.764	30	1	HDEF	
O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCOCC1	1483841	QWBFNTUMBVGNBO-UHFFFAOYSA-N	406.460	1.599	30	1	HDEF	
CCc1ccc(C2=C(C)C(=O)[C@@]3(O2)C(=O)N[C@@](OC)(C(=O)c2ccccc2)[C@@H]3O)o1	13367981	PXIIDWGMSCTXAQ-BAGYTPMASA-N	411.410	1.627	30	1	HDEF	
NC(N)=NC(=O)c1ccc(N2CCC(NC(=O)c3ccc[nH]3)CC2)c(C(F)(F)F)c1	95557322	RGQILMPUTAKOOX-UHFFFAOYSA-N	422.411	1.846	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	95898542	HLSMAPUQSFTYPM-QNDJGXFYSA-N	415.490	1.822	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CN=O)cc3)NC(=O)NC1=O)C2	169724330	NHJFUEUFHUNKDT-JOCHJYFZSA-N	418.409	1.547	30	1	HDEF	
Cc1sc2c(c1C)CCN[C@]21CCC(=O)[C@@]12NOC(=O)CNC(=O)OC2(C)C	963009384	LQQCLJITFYIWNM-MOPGFXCFSA-N	407.492	1.374	30	1	HDEF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H]1CO	2356571643	XMEGXHDYCSUOJC-GMAVWKQNSA-N	424.534	1.981	30	1	HDEF	
COc1cc(OC)cc(N2CCN(CCNCC(=O)N3CCC[C@H]3C#N)C2=O)c1	43023409	IXMYURGAKWCXHH-HNNXBMFYSA-N	401.467	1.050	30	1	HDEF	
CC(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@@H]3O)[C@H]1CC[C@H](O)[C@]21CO1	238745781	MBQWDBKXNSBRQQ-BNOJVWAASA-N	422.474	1.536	30	1	HDEF	
C=C[C@](C)(CCC=C(C)CCC=C(C)C(=O)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356555140	KHCKIJOBWGIPFP-GOGWGUGKSA-N	414.495	1.285	30	1	HDEF	
COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(CCC#N)c2=O)cc1	4238298	USJIODRRONGRON-UHFFFAOYSA-N	405.462	1.528	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@H]12)O3	2356434983	MEJPFLKDAHVOFR-SHTNYLHPSA-N	408.447	1.167	30	1	HDEF	
COC(=O)[C@]1(O)C=CC[C@H](C)OC(=O)c2c(O)cc(OC)cc2[C@@H]2O[C@@H]2C[C@@H]1O	2356506367	KFYHMUXHQAGCDJ-FZFVGNJESA-N	408.403	1.001	30	1	HDEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C	95711753	YILDFJGHILQKJK-SQGPQFPESA-N	415.534	1.520	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO	95794954	ZSUKBHXIWPHONU-URVUXULASA-N	416.543	1.549	30	1	HDEF	
N#Cc1nc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2nc1C#N	587186280	UKDZYGCWUQRVON-JTQLQIEISA-N	415.198	1.943	30	1	HDEF	
C#CCNC(=O)C[C@@H]1c2[nH]c(=NCC=C)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356559148	YODPVLUQZRSXRG-DJSHNRDVSA-N	417.575	1.718	30	1	HDEF	
C[C@H]1CCC(=NNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ncc(C(=O)O)c(=O)n21	253691502	RXXMPMCQLZYZSW-QMMMGPOBSA-N	402.323	1.929	30	1	HDEF	
CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@]13O[C@@H]1[C@@H](O)[C@]1(CO1)[C@@]23C	254201071	TUOPMMVYGZYWAF-WDZQMRSESA-N	424.534	1.554	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@@H](C)O)cc1	586935172	CKHNLYSWXSZDDB-RFAUZJTJSA-N	421.866	1.892	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@@H]1[C@H](OC(C)=O)[C@@H]3O[C@@]3(C)[C@]21O	2356449667	UKUKZUAKMMJYFZ-OEDRWROYSA-N	418.442	1.372	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)C(C)=CC)[C@H]1[C@@H](C)[C@H]2O	2356752968	JGSQTFQFOCGEHF-TYUHRNKXSA-N	422.474	1.292	30	1	HDEF	
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1)NO	13808267	WPXAJFJACNOICK-UHFFFAOYSA-N	410.364	1.199	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)[C@H]3O[C@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	17126436	FGHHYGLRTWXEOP-DLFFXYQZSA-N	420.458	1.762	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@H](C)[C@@H](OC(C)=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CO)=C12	34636066	PHZVXWDOWQSRIQ-IFTCQUJZSA-N	408.447	1.598	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C=N/O)cc3)NC(=O)NC1=O)C2	64559390	ADTUKIIOXCSSRZ-NYNQOQISSA-N	418.409	1.089	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	95795270	QFMSRDLSQPPWMX-HWBMXIPRSA-N	418.493	1.425	30	1	HDEF	
CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356735993	XMNJPMKZYYHSAJ-FYNANDHISA-N	416.898	1.547	30	1	HDEF	
O=C1C([N+](=O)[O-])=CC(Br)=C/C1=C\NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	263592158	FLHYGMBYAPXMHL-HEROCDIPSA-N	406.192	1.204	30	3	HDEF	
C=CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C(\C#N)c1nnc2n1CCCCC2	12470258	MFDQMEXYSHRTRS-IMWYKSJCSA-N	419.510	1.671	30	1	HDEF	
COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1	40866658	KLUHQYUTDOJTMN-DKKFBQAASA-N	416.497	1.888	30	1	HDEF	
Cc1cc2nc(C)c(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(C)n2n1	73199882	YZARUVQCPYHDDR-INIZCTEOSA-N	411.510	1.267	30	1	HDEF	
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2ccc(CC#N)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	257399245	CRZLVGUYFBECND-NXJNMNOHSA-N	405.403	1.671	30	1	HDEF	endogenous,in-man
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@H]1[C@H]2O)[C@@]1(C)CCC[C@@](C)(COCO)[C@H]1C[C@H]3O	504418861	YCOBYROHVHKCIM-BSZWHKGBSA-N	422.518	1.584	30	1	HDEF	biogenic
N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OC[C@@H](O)C(F)(F)F)cc1	1772603709	KZHLEDUVDQZNAW-CZUORRHYSA-N	423.395	1.609	30	1	HDEF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccsc1	61897489	KCINKVQLFJOCCV-GOSISDBHSA-N	403.485	1.658	30	3	HDEF	
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(CC#N)on1	219415314	YNMIXWBRZBNKGR-NRFANRHFSA-N	421.388	1.494	30	1	HDEF	
O=C(N[C@H]1CCC[C@H]2SCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1	27867708	HSNXSUNHPADRNW-YHUYYLMFSA-N	408.545	1.941	30	1	HDEF	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95709336	JWDORKHJPNTCEI-GJYPPUQNSA-N	410.536	1.015	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCN(C)C)C(=O)[C@@]12C	1772612101	MVPMNWPUCQNSDZ-QMUTUGEISA-N	414.458	1.720	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC[C@]3(C)O[C@@]23[C@@H]2OC(=O)C(COC(C)=O)=C12	2356424953	AITOUDBWMUPZHE-WHRUZXKUSA-N	420.458	1.742	30	1	HDEF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@H](C=O)C(C(=O)O)=C3C1	2356665978	HTZWPAKRURQJIM-KJBJECQHSA-N	400.523	1.828	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CC[C@@H]3O[C@]3(COC(=O)CC(C)C)[C@H](O)C[C@H]12	2356754048	ALKJEOWDCFQCTJ-FHRFECMSSA-N	422.474	1.845	30	1	HDEF	
C=CC(C)(C)[C@@]1(C[C@@H]2NC(=O)C(=Cc3c[nH]cn3)NC2=O)C(=O)N(O)c2ccccc21	2356823097	GIYROBMIPLLHQE-KSFYIVLOSA-N	421.457	1.641	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C[C@@]1(CO1)[C@]1(C)[C@H](C)[C@H]3O[C@@]3(C)[C@]21O	70454043	RPAINGVMMMARLP-KSESBLNDSA-N	404.459	1.680	30	1	HDEF	biogenic,in-vitro
CCc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1C#Cc1ccc(N)nc1	148836410	LPWMGXFYMASJBJ-UHFFFAOYSA-N	402.458	1.971	30	1	HDEF	
C=C[C@@H](/C=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1	238789334	CUHXHQAEPUNRAQ-MKEZTBMLSA-N	414.454	1.554	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)CC=CCOC(C)=O)[C@@H]12)O3	2356616867	IYDOUDKESZDAFQ-WUXWCAAHSA-N	418.442	1.889	30	1	HDEF	
Cc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(C)n1	13518147	SZWRRABFHREDHM-CQSZACIVSA-N	420.491	1.588	30	1	HDEF	
N#Cc1ccccc1COC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O	1857641013	WYXUJDKWALSCJL-DMVWFOPNSA-N	418.816	1.747	30	1	HDEF	
CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1	3923933	YVUNEHSVUBACDW-SDLDRHLBSA-N	406.420	1.145	30	1	HDEF	
O=C1/C(=N\NC(=S)NC2CCCCC2)c2cc(F)ccc2N1CN1CCOCC1	28651494	YLGBCUDOCMCYLP-NKFKGCMQSA-N	419.526	1.963	30	1	HDEF	
CCOC(=O)c1cnn(-c2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)n2C)c1N	72183861	URAHITNNEHDGDR-UHFFFAOYSA-N	407.434	1.330	30	1	HDEF	
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@@](C)(O)CO3)no1	219489878	XCILJWPVABWNPF-RTWAWAEBSA-N	408.414	1.127	30	1	HDEF	
Cc1c(NC(=O)C2=C/C(=C3\C=C(Cl)C=CC3=O)NN2)c(=O)n(-c2ccccc2)n1C	100586475	LZFHYYTVNQJOIV-NXVVXOECSA-N	423.860	1.930	30	3	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)[C@@H](OC(C)=O)C[C@@H](O)[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	36401537	UABMYELNJDXARW-SYUVKRIKSA-N	410.463	1.126	30	1	HDEF	biogenic,in-vitro
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(F)ccc3n2)c1=O	96284190	QIHMOUKJDLOSDC-GOSISDBHSA-N	421.476	1.696	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)[C@H](C)CC)[C@@](C)(O)[C@H]1[C@H](OC(C)=O)C=C(C)[C@H]21	238753597	KZCPYDNEPXNLPT-GAQNSBNESA-N	422.474	1.292	30	1	HDEF	
C=CCOC(=O)N[C@H](CC(=O)O)C(=O)COc1ccc2ccccc2c1C(N)=O	29213832	GHBPNPYZSAVPFL-CQSZACIVSA-N	400.387	1.642	30	1	HDEF	
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3cccnc3)n2)cc1	38145062	OFVMIXKKOOXFCD-UHFFFAOYSA-N	407.455	1.931	30	1	HDEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cnnc(O)c3[nH]2)cc1	586958308	IALBFKCPIHJQMX-UHFFFAOYSA-N	408.436	1.306	30	1	HDEF	
Cn1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(NN)ncnc21	587890594	NTADCISXCQMANV-UHFFFAOYSA-N	404.261	1.666	30	1	HDEF	
CCCCCCCCCCn1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c1	95587530	HGWZIIXYBMYRRK-UHFFFAOYSA-O	413.368	1.918	30	1	HDEF	in-vitro
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C/C=C(\CO)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12	238752363	GUVXVIGSSHXLHI-JTVNRMEUSA-N	420.458	1.525	30	1	HDEF	biogenic
C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@H](O)[C@@H]1C(=O)[C@](C)(CCC(C)=O)CC[C@@H]21	2356700178	ARNMDKSRTRVUEF-HWKAFWEHSA-N	402.443	1.529	30	1	HDEF	
CCCCNC(=O)C1CCN(CC(=O)Nc2cc(N)c(C#N)c(OCC)n2)CC1	14960125	DWLWDAIUYUOIEU-UHFFFAOYSA-N	402.499	1.501	30	1	HDEF	
COc1ccc(/C=C/C(=O)NCCCN2CCc3nc(C(=O)NO)sc3C2)cc1	84652911	PCYQTUOAMLWLBY-VMPITWQZSA-N	416.503	1.849	30	1	HDEF	
NC(=S)N/N=C/c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1	103217940	SVLARBFNFGPWLL-KEBDBYFISA-N	400.489	1.354	30	1	HDEF	
OC[C@H](O)[C@@H](O)[C@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	253693576	XGYBQJZHEADNIN-SXSRJLBYSA-N	410.229	1.102	30	1	HDEF	
C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccc(=N)[nH]c3)cc21	1857630528	UVOYFVQXBWGCHT-KRWDZBQOSA-N	417.421	1.550	30	1	HDEF	
CC(=O)OC[C@]1(C)[C@H](O)CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@H](O)[C@H]21	2356443869	CCKUOYDCCGWXEK-BNPMBJQGSA-N	412.523	1.507	30	1	HDEF	
CC#CCn1c(N2CCC[C@H](N)C2)nc2cnn(Cc3nc4ccccc4o3)c(=O)c21	29045173	LEVQHEFNAMEETG-HNNXBMFYSA-N	417.473	1.733	30	1	HDEF	
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#Cc3ncccn3)ccc1-2	143019275	RORQQZAQQRNVCC-SFHVURJKSA-N	416.437	1.450	30	1	HDEF	
COc1ccc2c(c1Cl)C(=O)N(C[C@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2	146516971	HUYCTIMCXRMSCV-FQEVSTJZSA-N	410.817	1.329	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@H](C)/C=C\C(=O)[C@@](C)(O)[C@@H]1OC(C)=O	225784399	COWWBPRRBQOULA-PJQPIYFLSA-N	406.431	1.420	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)C(=O)O[C@@](C)([C@H](C)O)[C@H]1OC(C)=O	238747317	FTYXTJOWHDCJOE-UMPNWFCISA-N	422.430	1.146	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1[C@@H]2[C@](C)(O)[C@@H]2O[C@H]12	238765468	VALWHQZJHBDGSZ-ACNOXPBPSA-N	418.442	1.372	30	1	HDEF	
CCN(CC)CCNC(=O)c1ccc(-c2cn(CCCCCC(=O)NO)nn2)cn1	1772614229	MCTRDIIBQIPGJD-UHFFFAOYSA-N	417.514	1.478	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)[C@H](O)[C@H](O)[C@@H]2C	2356619127	UBJIPEORQUJGGG-PQOHAPKISA-N	421.490	1.144	30	1	HDEF	
CCCCC[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	2356820884	FPGCNPLWJPFKCT-SFPRVHAESA-N	417.458	1.256	30	1	HDEF	
CCO[C@@H]1C[C@@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)[C@@H]3O[C@]3(CO)[C@@H]2[C@H](OCC)O1	2356697949	YHNVNIVDFFAESM-LCHDIEPNSA-N	424.446	1.448	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C(=O)[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(COC(C)=O)[C@]1(C)[C@@]21CO1	17125280	BSXMZJFQPNFQQS-XBBICBGYSA-N	404.415	1.068	30	1	HDEF	
C=C(CN(CC(=C)S(C)(=O)=O)[C@H]1C[C@@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O	29342471	DCUZXHTUJCEBLQ-YESZJQIVSA-N	407.598	1.981	30	1	HDEF	
Cc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)ccc2c1O/C(=C\c1ccc(O)cc1)C2=O	59774716	QAHBZNNBXKMITG-LGCAXDLXSA-N	414.410	1.523	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]cnc4c3)NC(=O)NC1=O)C2	64549047	RYWQUAWGPJFTEM-JOCHJYFZSA-N	415.409	1.157	30	1	HDEF	
Cc1nc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)cn1C	215748729	DCJDHAIIIILFFK-NRFANRHFSA-N	409.421	1.482	30	1	HDEF	
CN1C(=O)[C@@]2(C3=C(N=C4N=NNN42)c2ccccc2C(=O)C3=O)c2cccc(F)c21	1857544080	CJLPVWDXIFOXOS-FQEVSTJZSA-N	402.345	1.731	30	1	HDEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	95797673	LLBKVUVZWMEGRS-RQTOMXEWSA-N	415.493	1.583	30	1	HDEF	
CN1C[C@@H]2CCN(c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)[C@H]2C1	261104645	HEZSCOPWBZQUPX-UYHHXTEUSA-N	411.525	1.657	30	1	HDEF	
CC(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1	586940491	UMRCXYICEOUVJC-UHFFFAOYSA-N	411.443	1.232	30	1	HDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(C(=O)NCCO)c1	587889202	WJZIQZBAAASLCF-UHFFFAOYSA-N	406.269	1.821	30	1	HDEF	
COC1=C(I)C(=O)C(I)=C(OC)C1=O	1857635664	IJYOGHCYMILPRK-UHFFFAOYSA-N	419.940	1.724	30	1	HDEF	
CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@@]1(C)C[C@@H](OC(C)=O)C=C(C)C[C@H]2OC(C)=O	2356402028	WYSOXKVYHUNUBW-DJNKVENRSA-N	422.430	1.533	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)C(C(=O)OC)=CCC[C@]1(C)O[C@H]21	2356581084	JXROUJXCPKQFHH-ONRMODJTSA-N	406.431	1.374	30	1	HDEF	
CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CC)CCN2C(=O)[C@H](N)CCCN=C(N)N	36215555	BIHZDNTYLFSMCY-OSGXGRJZSA-N	401.555	1.604	30	1	HDEF	
C=CC[C@@H]1C=C[C@H](ON=CC[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)[C@@H](CO)O1	299813617	DFAJNIRHBRNCAO-RDWCLUPISA-N	423.462	1.458	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	299844280	FGHHYGLRTWXEOP-ZWJZTRQISA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(C(=O)OC)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356439584	WEANIFDONKKUQV-FXXCCUJSSA-N	408.447	1.215	30	1	HDEF	
Cc1cccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)c1	13441621	HRFNCDYTGOTSMJ-QFBILLFUSA-N	420.487	1.593	30	1	HDEF	
COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](O)C[C@H]3C(=O)NCCS)ccc2c1	103284099	IJIYGFDQPZLRLV-IXDGSTSKSA-N	402.516	1.960	30	1	HDEF	
O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1	1772646412	KIFMIERGZLRHIR-BZSNNMDCSA-N	411.458	1.221	30	1	HDEF	
CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](N)CS)CC1)C(=O)O	13490182	FLFNSORDYCBQRT-IRXDYDNUSA-N	421.563	1.419	30	1	HDEF	
N#Cc1cnccc1COc1cnc(N2CCN(C(=O)O[C@H]3CCOC3)CC2)nc1	116207381	RAUPTGZJXGKYBU-KRWDZBQOSA-N	410.434	1.370	30	1	HDEF	
CC(/C=C\C(O)=C1\C(=O)CNC1=O)=C/[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	195449020	URGUBECARCAPRI-YIEZDJQTSA-N	417.458	1.513	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)[C@H](CCC(C)(C)[C@H]1C=O)OC3=O	238753869	QKDLQFSLLCQTOH-LCWLZCIKSA-N	404.459	1.609	30	1	HDEF	
C=C(C(=O)O[C@H]1C/C(C)=C/CC/C(COC(C)=O)=C\[C@@H]2OC(=O)C(=C)[C@@H]21)[C@@H](O)CO	238772345	WRINAAVIHYRMOF-BVSAIYMCSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@H]12	2356474329	NBRAQNXWMLYAFU-RWBBEJTFSA-N	408.447	1.644	30	1	HDEF	
CC(C=C[C@]1(O)C(C)=CC(=O)C[C@@]1(C)COC(=O)C[C@](C)(O)CC(=O)O)=CC(=O)O	2356484766	HBBVFDNZOWNNLQ-HBMCJLEFSA-N	424.446	1.389	30	1	HDEF	
C=C(O[C@H]1[C@H]2CC(=O)C(O)=C2C=C[C@H]1O)C(=O)OCC(=C)[C@@H](O)C(=O)CCCCC	2356718297	QEUHGZGGGPRQOJ-RWCSOYMTSA-N	420.458	1.827	30	1	HDEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(CSc3ccccn3)CS(=O)(=O)[C@@H]12	27319149	SEKPCSDHJMUOMS-YOEHRIQHSA-N	410.517	1.655	30	1	HDEF	
CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC(C)C)cc3)[C@@H]2C1	95794991	MHQXSJVOHFTYKR-ZVDOUQERSA-N	404.532	1.405	30	1	HDEF	
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/CO)CO)[C@@H]12	103585841	XYPJAWWDSQFSQA-QSPJOFSFSA-N	420.458	1.525	30	1	HDEF	biogenic,in-vitro
C[C@H]1CN(C(=O)CC#N)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccnc(F)c3)cc12	261119036	JFSPTZXXACPXKE-BLLLJJGKSA-N	421.436	1.807	30	1	HDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)C[C@H](O)[C@H]2C1=CC(=O)OC1	2356391924	IMQSXGFUSQSPIM-RHWKASBYSA-N	404.503	1.754	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356422315	LOQBOYSPYWSYGO-VYVNQMORSA-N	424.490	1.744	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(=O)C(C)=CC)[C@@H](OC(C)=O)[C@H]12	2356721072	SQSXFUQNHWCTLO-NJSDMQEFSA-N	420.458	1.810	30	1	HDEF	
C=CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2	101507594	MFDQMEXYSHRTRS-NZMUFIEBSA-N	419.510	1.671	30	3	HDEF	
COC1=C(C(=O)N[C@H](C=O)Cc2ccccc2)N(C)S(=O)(=O)c2ccccc21	13864488	JLQJPHGAXGVRMI-HNNXBMFYSA-N	400.456	1.562	30	1	HDEF	
COc1ccc(NC2=CC(=O)c3c(c(C)nc4c3c(=O)n(C)c(=O)n4C)C2=O)cc1	45301293	ZCMDOJFVKMNGCW-UHFFFAOYSA-N	406.398	1.324	30	1	HDEF	
COCCCNC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(C#N)cc1	82154647	NLEMSRDLGVSGNN-KRWDZBQOSA-N	422.489	1.483	30	1	HDEF	
CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)CN	102149816	YLPPWLJBZCECFN-ZOLHPDHPSA-N	417.441	1.746	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\CO)[C@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@@H](OC(=O)[C@H](C)CC)[C@H]12	136618998	YZCAXCLLBWHFLS-RABDXXRHSA-N	422.474	1.603	30	1	HDEF	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(CC(N)=O)C1=O	169700442	JDDZMDIVSDUIPI-FXLJNVFASA-N	420.513	1.417	30	1	HDEF	
CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1	221947506	WVRGGTHVDOHXER-KRQVXIAISA-N	424.526	1.843	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(C(=O)OC)[C@H](O)[C@H](OC(=O)CC(C)C)[C@@H]12	2356423583	GKZGEDREPNANQD-BMYMKOSGSA-N	410.463	1.295	30	1	HDEF	
C/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)OC	3929540	OHWILISHWFHITP-JOJNDLSJSA-N	417.458	1.018	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@]3(O)O[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@H]12)C[C@H]3OC(C)=O	15197835	FFEWGNMVSRKASV-UGBPAFKLSA-N	408.447	1.801	30	1	HDEF	
C=CCN1C(=O)[C@]2(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=O)C(=O)N2CCOC	100292353	FQOXKKRGZJOOJR-CYFREDJKSA-N	418.449	1.971	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12	2356466334	BGNYEVHTEQZTRS-KPVRSKSOSA-N	408.447	1.500	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C=CC)[C@H]12	2356688897	QBZQJQKLBDBBAO-KNJLUTJBSA-N	406.431	1.420	30	1	HDEF	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C1=C(N2)c2ccccc2C1=O	6505113	QWFNJIOUHDTJIS-OAHLLOKOSA-N	403.394	1.660	30	1	HDEF	
CCCCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	36176901	IMWVGIWROMGXIY-KSVNGYGVSA-N	420.514	1.285	30	1	HDEF	
Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCN(CC(=O)N4CCCC4)C3=O)ccc2o1	43016124	MNMRIPXOAVTNOQ-KRWDZBQOSA-N	408.462	1.803	30	1	HDEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95797297	DXYARNFQKKINBF-FUDKSRODSA-N	408.498	1.372	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(COC(C)=O)O[C@@H]2CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12	238770875	OYWLTVRYTDIQRM-BSNZWDELSA-N	406.431	1.375	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@@]2(O)[C@H](O)[C@H]2C(C)(C)CC[C@H](OC(C)=O)[C@]52[C@H]3CC[C@@H]14	2356418597	OWZOEAKQPTYTKK-DXAAQEPHSA-N	404.459	1.310	30	1	HDEF	
COC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)N[C@@H](C#N)[C@@H](N)Cc1ccccc1	29306273	XFIFYSDGOLDFKE-MUGJNUQGSA-N	400.523	1.617	30	1	HDEF	
C=CCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O	61948757	UYKULNUHSFFYMS-UHFFFAOYSA-N	412.467	1.816	30	3	HDEF	
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(N)=O)c2ccccc2)CC1	13833266	HRPYXBODLSBBFG-UXHICEINSA-N	406.490	1.899	30	1	HDEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	95869583	PWFRVJBLYHDWHP-SLSDLSHTSA-N	415.493	1.583	30	1	HDEF	
CCOC(=S)/C=N/Cc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	101458224	DRPKGNAZZMOSQF-XKENVVIXSA-N	411.476	1.398	30	1	HDEF	
N#CC1(c2ccc([N+](=O)[O-])cc2)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1	1772633350	UYEHCTBWKPFTAW-UHFFFAOYSA-N	407.390	1.989	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@]3(O)C[C@@H](OC)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	15196185	QDFVQESOQXYKTD-LMHWJCRWSA-N	410.463	1.247	30	1	HDEF	
CC(=O)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@@]2(O)C1=O	31938062	IRCLZBUBOWPFCH-OLZZKDKNSA-N	411.410	1.265	30	1	HDEF	biogenic
CCO/N=C1\C[C@H](N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	66102315	BFEFHAHFFFXJIT-KILFYSHISA-N	403.414	1.499	30	1	HDEF	
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)[C@H](C)C1=O	169715185	YYPXDEWTAPOPSQ-OXSBNVCHSA-N	414.447	1.066	30	1	HDEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc1	587918590	YLHNTIPFDBZEQX-INIZCTEOSA-N	409.847	1.472	30	1	HDEF	
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2O[C@H]2CCOC2)nc1	28569559	AERFMCXFXFZKNH-VIFPVBQESA-N	402.354	1.729	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/C)[C@@H]12	238758949	QBZQJQKLBDBBAO-WTNLSQCBSA-N	406.431	1.420	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(COC(C)=O)=C[C@H]2OC(=O)C(=C)[C@H]21	2356479180	GRGYCRXMZZXLJL-BZSOYRFXSA-N	402.399	1.707	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95866265	VINBIWDYRFSFCH-YZUZCNPQSA-N	410.514	1.762	30	1	HDEF	
Cn1cnc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)c1	215751894	XZFRBHYYMXVUQF-FQEVSTJZSA-N	412.446	1.976	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@H](OC(C)=O)C[C@@](C)(O)/C=C2\OC(=O)C(CO)=C21	238764497	GDVYNDCBHXBMIJ-CDQLMVIASA-N	406.431	1.627	30	1	HDEF	
C=C(COC(C)=O)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2C=C(C)[C@@H](O)CC=C(C)[C@H]1O	2356473075	RQEOTJKJDMCFIQ-FKSLSLAPSA-N	406.431	1.133	30	1	HDEF	
COc1ccccc1N1CCN(c2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-])CC1	101969073	NYTSVEOTVVHFDD-UHFFFAOYSA-N	411.849	1.967	30	1	HDEF	
CC(F)(F)C[C@H](NC(=O)N1CC2(CCN(C3CC3)CC2)C1)C(=O)NC1(C#N)CC1	113628092	UPGVOWXXAVOTAA-HNNXBMFYSA-N	409.481	1.842	30	1	HDEF	
Cn1cc(/N=C(\O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)NCCO)n1	150070175	ITKFEZGZGIEZCQ-UHFFFAOYSA-N	422.449	1.585	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)[C@H](O)/C=C(/C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12	238779010	LKSXRVKBBFPGKP-AEWHPCHGSA-N	420.458	1.524	30	1	HDEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1S(N)(=O)=O	587895878	KIYLSFOASFDOCK-UHFFFAOYSA-N	412.298	1.933	30	1	HDEF	
C=C(C)[C@@H]1CC=C(C(=O)OC)[C@@H](O)C(=O)C[C@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	2356541800	IJDFHOFWIDWFDX-NHLCRCCNSA-N	420.458	1.918	30	1	HDEF	
N#Cc1nsnc1-c1nc(-c2nsnc2C#N)nc(-c2nsnc2C#N)n1	1647598	XIYCCFAOCMHBJK-UHFFFAOYSA-N	408.417	1.042	30	1	HDEF	
COC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)N[C@H](C#N)[C@@H](N)Cc1ccccc1	29254846	XFIFYSDGOLDFKE-HAGHYFMRSA-N	400.523	1.617	30	1	HDEF	
COc1cc(Cc2nc3c(N)ncnc3n2CCCC#CCO)cc(OC)c1OC	40943134	FNJUNWACJBGZHX-UHFFFAOYSA-N	411.462	1.801	30	1	HDEF	
C/C(=N/n1cc(O)nc1O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	473233309	PLCIYNSLLPYSPV-GATIEOLUSA-N	401.390	1.698	30	1	HDEF	
C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@H](O)[C@@H]1C(=O)[C@](C)(CCC(C)=O)CC[C@H]21	2356700181	ARNMDKSRTRVUEF-SOGQDFPQSA-N	402.443	1.529	30	1	HDEF	
CC(=O)O[C@@H]1[C@@H]2C(=CO[C@@H]3C=C(C)C(=O)O3)C(=O)O[C@@H]2[C@@]23O[C@@]12CCCC3(C)C	2356744797	JMOKGABSEPTJPV-XBUAKOBSSA-N	404.415	1.921	30	1	HDEF	
CC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)[C@H](O)C=C[C@@]12C	2356807504	XVBZLQIHTVFDEG-YTBNIPILSA-N	406.475	1.662	30	1	HDEF	
CO/N=C1\CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@]1(C)CN	28260124	FWLGVVDFAIKPIN-UZXYXVAJSA-N	402.426	1.961	30	1	HDEF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO	85555134	XMEGXHDYCSUOJC-KXOLBLKYSA-N	424.534	1.981	30	1	HDEF	
C=C(CO)C(=O)O[C@H]1C/C(COC(C)=O)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12	238754716	GDGXWVYJAZGPJE-DYOQOXSKSA-N	406.431	1.137	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@H]2CC[C@H](O)[C@]3(CO3)[C@]12CO	254194408	YPSVWLQFDWURMS-XTDASDFISA-N	420.458	1.744	30	1	HDEF	
C=C1[C@H]2C[C@H](O)[C@H]3[C@@]45CCCC(C)(C)[C@@H]4[C@@H](OC(C)=O)[C@@]4(O)O[C@H]5O[C@H]2[C@@]34[C@@H]1O	2356427181	RJFSBZATPUTEOM-GYWGYYBGSA-N	406.475	1.102	30	1	HDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@@H](OC(C)=O)C[C@H]1OC(C)=O	2356475342	YMPWPCCKHJEKMC-HXIANDDZSA-N	410.463	1.680	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@@H]2OC(C)=O	2356752536	WQURIPSNRXUTEV-DNVJANKESA-N	406.475	1.091	30	1	HDEF	
C=C1C(=O)[C@]23C[C@@]1(OCC)CC[C@H]2[C@@]12C=CC(=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	101918947	ABOLSRGVILSDMS-RHUWTTMGSA-N	400.427	1.547	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238765196	KQOHKPVVWDQKJE-BANLIZBNSA-N	422.474	1.844	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C3=C[C@H](O)OC3)[C@H]12	2356692556	BPXQFTVSXNBJTB-IVDHNXQLSA-N	418.442	1.889	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC=C(COC(C)=O)C[C@H](OC(=O)[C@](C)(O)CO)[C@@H]12	2356709390	BMBQOZRXHDZFFO-HJTIFDPFSA-N	408.447	1.215	30	1	HDEF	
COc1ccc(S(=O)(=O)N(Cc2cccnc2F)[C@@H](C(=O)NO)C(C)C)cc1	28865133	YVCXCHMORKNFGU-MRXNPFEDSA-N	411.455	1.950	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	95898569	QGQQBUILFZGYME-QTLCSOKXSA-N	415.490	1.822	30	1	HDEF	
CSC[C@@H]1N/C(=C2\CC=CC2=O)[C@H]([C@@H](C)[C@@H]2C(=O)N(C)c3ccccc32)NC1=O	100305105	UAPDNDKYPBHNQT-WVPMBWLTSA-N	411.527	1.985	30	1	HDEF	in-vitro
N#CC1(C(=O)N2C[C@@H]3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)[C@@H]3C2)CC1	169703970	NDMMXUDYKKQNKW-WPKBUWHJSA-N	420.435	1.727	30	1	HDEF	
O=C(O)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)nc1=O	587891108	NSVLZVSWIDTFOL-UHFFFAOYSA-N	410.213	1.051	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@H]1SC(=Nc1ccccc1)N2Cc1cccs1	2356308743	UMDAHPJYDRFKHO-XAJHFOFHSA-N	403.529	1.949	30	1	HDEF	
CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@@H]4[C@](O)(C=O)C(C(=O)O)=C(C1)[C@@]342	2356873090	ZCYKLJKLQWZOOV-DMBVFQDUSA-N	401.507	1.764	30	1	HDEF	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]2[C@H]1O	2356873941	YKHDLLLYHNQXPV-IFOXIEKZSA-N	413.584	1.736	30	1	HDEF	
CNC(=N)N1CC[C@@H]2CC[C@@H]3[C@](O)(C=O)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@@]25C1	2356833210	IFHWDZSDZMPAEH-KWLJAIFHSA-N	401.507	1.620	30	1	HDEF	
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC#N)C(=O)NO	27087993	FFXXPNZFDBREQS-IKGGRYGDSA-N	420.535	1.240	30	1	HDEF	
CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@H]23)cc1	95795603	ZQFRQLIUSFSJPL-AKFKNWHVSA-N	417.509	1.411	30	1	HDEF	
CC(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cnccn4)C[C@@H]23)cc1	95866737	FVXAHLQUXZBXGS-FUDKSRODSA-N	418.497	1.686	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@@H]2CCc3ccc(C(=O)NO)cc3C2)cc1OC	113844058	IWZMYLUINPCHTJ-OAHLLOKOSA-N	406.460	1.659	30	1	HDEF	
C=C(C)[C@H]1C[C@@H]2O[C@@](O)(/C(C)=C/C(=O)/C=C(\C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O	195034495	HMJCTYOUGGYKMA-FSZKNCBUSA-N	418.442	1.516	30	1	HDEF	
CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962763353	KDSZGPGXFVEYNQ-DEYYWGMASA-N	412.364	1.794	30	1	HDEF	
C=C(C)C(=O)O[C@H]1CC(C)=CC(=O)C[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	1857751971	FADVQHNVGGUZOS-QUJKESNLSA-N	404.415	1.726	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	2356429000	GGIUJUXDTBIQQS-WZBQUPALSA-N	422.474	1.580	30	1	HDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c(/C=N/OC)c3ccccc3[n+]([O-])c2-1	26978868	KEGWNFNIXMEAGR-XVWINKBRSA-N	421.409	1.298	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1	27553871	OHCQJHSOBUTRHG-AOPBGEDASA-N	410.507	1.520	30	1	HDEF	
CN[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OC	28708562	GMXWRMHVDICRCE-MGONWTETSA-N	403.414	1.369	30	1	HDEF	
N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1	34327072	LMJDJBLEINGHKU-QGZVFWFLSA-N	404.496	1.160	30	1	HDEF	
C[C@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	95875014	XLQHVCDYKWBXSI-IMNFJDCFSA-N	419.525	1.879	30	1	HDEF	
Cc1c(N/N=C2/CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C	100761078	ZHUCBYHEKJCVPB-KMOKPBRQSA-N	422.445	1.910	30	1	HDEF	
Cc1ccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)cc1	103231965	UPGCHGPZKCQKNK-JKSUJKDBSA-N	404.467	1.153	30	1	HDEF	
C=C1CC[C@H]([C@](C)(C/C=C/C(C)(C)O)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1O	200177788	VYUVVUVHIGXDTH-GHAUBZJLSA-N	400.512	1.024	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(/C(=O)OC)C[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	238779609	ZXPYTEJDGFBPMI-SXKZJOKFSA-N	406.431	1.374	30	1	HDEF	
C=CCN1[C@H](c2ccccn2)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@@H]1c1ccccn1	28970635	VNRGZGMBZXQNDQ-SEXKYXSUSA-N	409.442	1.908	30	1	HDEF	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CCCN3)c21	72135834	BKDRXZKRHMEDHE-LBPRGKRZSA-N	411.466	1.337	30	1	HDEF	
C=CC[C@@H]1C=C[C@H](ON=CC[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)[C@H](CO)O1	299813616	DFAJNIRHBRNCAO-CEGNMAFCSA-N	423.462	1.458	30	1	HDEF	
C#Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1	13607991	RQQMOAPALWFNRK-INIZCTEOSA-N	416.434	1.626	30	1	HDEF	
O=C(N[C@H]1CCC[C@H]2SC[C@@H](C(=O)O)N2C1=O)[C@@H](CS)Cc1ccccc1	27852967	ASDIXJNGUORFBI-FXUDXRNXSA-N	408.545	1.799	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	95898559	QGQQBUILFZGYME-YDGZCJQPSA-N	415.490	1.822	30	1	HDEF	
COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@@H](O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	136777242	POGHHDUAPIJTLG-HARGONDASA-N	410.507	1.248	30	1	HDEF	
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C[C@@]3(C(=O)C(Cl)=C[C@H](O)[C@H]3O)[C@@H]1[C@](C)(O)C2=O	199175017	PHXAMGFMNFACCT-QAGFVOIRSA-N	422.861	1.273	30	1	HDEF	
COC(=O)[C@@]12O[C@@H]1[C@@H]1C[C@@H]3[C@]2(C(=O)O1)[C@H]1C[C@]2(O[C@@H](c4ccoc4)C[C@@]32C)C(=O)O1	238733267	FZLCCQVZOOLAJI-RDWYMFLLSA-N	416.382	1.058	30	1	HDEF	
Cc1cc([N+](=O)[O-])ccc1C1=CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1	35246446	CDQQKPZINNWUDS-ROUUACIJSA-N	414.462	1.783	30	1	HDEF	
O=C(N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1O	40568387	HAWLEEYYSGKWKH-JKSUJKDBSA-N	402.472	1.623	30	1	HDEF	
N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	96940501	YLKLDYMLLCFZFB-SYAJIYQZSA-N	405.429	1.989	30	1	HDEF	
C=C1[C@@H]2[C@H](O)[C@@H](OC=O)C3=C(C(=O)[C@H](OC(C)=O)[C@@]4(C[C@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	238762444	QXSSFCXRWDJYLY-RSJSVUOHSA-N	416.470	1.917	30	1	HDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC=C2C1=CC(=O)OC1	2356651913	HWGUYGUHKLZAGR-YOZIAGSJSA-N	402.487	1.818	30	1	HDEF	
COc1ccc(N2NC(=O)N[C@@]3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1	40379419	WSGPGBRUDKIIGH-HXUWFJFHSA-N	422.422	1.470	30	1	HDEF	
O=C1O[C@@H](C/N=C/NN[N+](=O)[O-])CN1c1ccc(-n2cc3cccnc3c2)c(F)c1	40764180	MDCGNOMHELZFGM-AWEZNQCLSA-N	413.369	1.804	30	1	HDEF	
CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(\C)Nc1ncc(Cl)cn1)C2=O	169310879	WZUZZFAOMSITGS-MTVPDVBBSA-N	422.869	1.932	30	1	HDEF	
CCCCCCCCc1cn([C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]3[C@H]2O)c(=O)nc1N	169325046	DPVVCDMZWYYHRB-IXYNUQLISA-N	417.399	1.503	30	1	HDEF	
CCC=C(C)[C@H](O)[C@H](C)C=CC=C[C@H](O)C[C@H](O)CC1=C(C)C(=O)[C@](O)([C@H](C)O)O1	2356853882	RKGIVDSECAAVSG-AUNVYWCJSA-N	424.534	1.897	30	1	HDEF	
C=CC(C)(C)[C@@]12C[C@@]3(O)C(=O)N/C(=C/c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12	238733468	KZSZQDUCTFQAES-ZVGNNNCYSA-N	405.458	1.703	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@@H]12	238752665	AYRJDRAUZQKPPW-MBWLHKRJSA-N	420.458	1.810	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C2=C(C=C(/C=C/C(=O)O)OC2)C[C@H]1O	473121696	QPTACLRMSGFDEE-DMDWLKPBSA-N	416.382	1.507	30	1	HDEF	
Cc1cnc(Cl)c2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc12	586940505	VCVWPSUJHKQLLG-UHFFFAOYSA-N	418.866	1.386	30	1	HDEF	
CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@H](O3)[C@](C)(O)C[C@@H]2OC(=O)[C@]2(C)CO2)OC1=O	2356432025	NNFGXXPKKNSTHK-LFDFRMOKSA-N	422.430	1.080	30	1	HDEF	
CNCCNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356694067	USBQJLWHZKRGGI-MCBCHBBLSA-N	416.522	1.087	30	1	HDEF	
C=C(C)[C@@H]1CC(=O)[C@]2(C(=O)OC)[C@H](OC)C(=O)C3=C(C)C[C@@H]4OC(=O)[C@H]([C@@H]34)[C@H]2C1	2356790374	FMUPRXNHWDFIHK-LPCJGOSISA-N	402.443	1.793	30	1	HDEF	
C=CCCCCCCCCC(=O)NCCOC(=O)C[C@H](C(=O)O)S(=O)(=O)O	5157642	LQBCFBVZKXBOIE-CQSZACIVSA-N	407.485	1.684	30	1	HDEF	
O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2cccc(F)c2)cc1	13441609	GPJUMXDCOLWYIL-MAUKXSAKSA-N	424.450	1.424	30	1	HDEF	
CCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1	27518844	BLDIAFCHXVRHEP-KRWDZBQOSA-N	419.459	1.876	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	33831143	ZFUOPNBNUOUKMM-XJKPZWMGSA-N	420.458	1.524	30	1	HDEF	biogenic,in-vitro
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	169359039	URGUBECARCAPRI-IWDIQKDJSA-N	417.458	1.513	30	1	HDEF	
COc1cc(C(=O)NO)ccc1Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	299851587	GWDGJQYGMLZQBU-UHFFFAOYSA-N	407.360	1.061	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C=CCO)=CC2=CC(=O)[C@@]1(C)O	2356408596	KKSKNERURMTALE-QFIXIFRTSA-N	402.399	1.271	30	1	HDEF	
CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3nc4ccccc4o3)c(=O)c21	29045170	LEVQHEFNAMEETG-OAHLLOKOSA-N	417.473	1.733	30	1	HDEF	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95709332	JWDORKHJPNTCEI-JTDSTZFVSA-N	410.536	1.015	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C	137738549	JQCYCDNNKRKSQM-NZWPUXTISA-N	406.431	1.062	30	1	HDEF	biogenic
C[C@@](C[C@H]1CN(c2ccc(Br)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O	1857592569	FWVQOSCCQXOVGR-SMDDNHRTSA-N	421.269	1.473	30	1	HDEF	
COC1=C(OC)C(=O)[C@]23C(=C1)[C@H](O)[C@H](C)[C@@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2	2356600869	CSENXHQRKPKMRD-RQSHZJAISA-N	416.426	1.739	30	1	HDEF	
CCN1C(SCC(=O)N(C(C)C)C(C)C)=NN/C1=C1\C=c2ccccc2=CC1=O	104024804	ZTWAQHLJZNRBFR-UZYVYHOESA-N	412.559	1.617	30	3	HDEF	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)CN2C(=O)c3ccccc3C2=O)cc1	17212446	YHPNVCYNJVSXGT-CIAFOILYSA-N	414.443	1.595	30	1	HDEF	
CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C[C@@H]1N	26376466	PSNPCPARTVVHAS-CJVAQADSSA-N	408.817	1.977	30	1	HDEF	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	39180911	JDNQFMFKCWFYHR-VIZYBNJFSA-N	404.459	1.790	30	1	HDEF	
C/C=C/C=C/C(O)=C1\C(=O)[C@@]2(C)C[C@@]3(C(=O)C(Cl)=C[C@H](O)[C@H]3O)[C@@H]1[C@](C)(O)C2=O	238784086	PHXAMGFMNFACCT-CBMQCRMYSA-N	422.861	1.273	30	1	HDEF	
CC(=O)O[C@@H]1[C@@H](Oc2ccc(CC#N)cc2)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O	257399246	CRZLVGUYFBECND-PVPIVFLYSA-N	405.403	1.671	30	1	HDEF	endogenous,in-man
C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)N[C@@H]3CCN(O)C3=O)c2cn1)c1ccccc1	261123420	JVZIVDXYPKXNRM-BXUZGUMPSA-N	423.433	1.561	30	1	HDEF	
COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C	2356317011	JYIBFERRNVZOGH-XJAZXDLFSA-N	407.555	1.949	30	1	HDEF	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34O)[C@]13O[C@@H]3[C@@H](O)[C@H]2c1ccc(=O)oc1	2356644957	YZSMQRNPAVFZGJ-PJIQDUGASA-N	418.486	1.069	30	1	HDEF	
C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@H](O)[C@@H]1C(=O)[C@@](C)(CCC(C)=O)CC[C@H]21	2356700180	ARNMDKSRTRVUEF-OROPXNHZSA-N	402.443	1.529	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@@]2(O)C[C@H](OC(C)=O)[C@@]1(C)O2	2356781226	ATHCECYLBAJRAU-CGYPGZLNSA-N	406.431	1.721	30	1	HDEF	
CCCC[S@](=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	29339062	ZSDIUQQGMMZSGL-QODXFXHLSA-N	404.569	1.740	30	1	HDEF	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(Cc4cncnc4)C[C@H]23)cc1	95874257	UUEUNSAMGLIHSC-WXFUMESZSA-N	406.530	1.899	30	1	HDEF	
COCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(Cc4cncnc4)C[C@@H]23)cc1	95874260	UUEUNSAMGLIHSC-HJOGWXRNSA-N	406.530	1.899	30	1	HDEF	
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)[C@@H](C)C1=O	169715182	LAUJOCOHSBXAQU-OCTDTISZSA-N	419.488	1.732	30	1	HDEF	
C#CCCCO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	195489286	JSVOXPWUQZGBSV-HHECRNDYSA-N	424.497	1.726	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCN(C)C)C(=O)[C@]12C	1772612100	MVPMNWPUCQNSDZ-DAXPHYLKSA-N	414.458	1.720	30	1	HDEF	
C[C@H](O)[C@H](O)C=CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(CO)CC[C@]3(C)[C@@]1(C)[C@]21CO1	2356378754	VOMLNLQETZSQIE-GMIPLLGWSA-N	420.502	1.418	30	1	HDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(Cl)cc3C2)C(=O)N1	64573952	MLZSREQEKWMXEA-STECZYCISA-N	418.856	1.540	30	1	HDEF	
C=CC[C@H](O)[C@@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	169327444	JSWHBVQUNCYCQO-JTTRSOSWSA-N	401.459	1.836	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H]([C@@](C)(O)C[C@H]3OC(C)=O)[C@]23OC(=O)C(COC)=C13	2356529290	AEUZJLCKMSRIGV-HHUODHGRSA-N	420.458	1.455	30	1	HDEF	
CC[C@]12O[C@@]13CCCCN(C3=O)[C@H]([C@@H]1C[C@H](C)C(=O)O1)CC(=O)[C@@H]1[C@@H](C)C(=O)O[C@H]12	2356632763	RVGOCRLKCOGJNM-HIQYJENRSA-N	419.474	1.387	30	1	HDEF	
Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O	68248150	LEMRFTMHRMUKQX-VXKWHMMOSA-N	422.485	1.317	30	1	HDEF	
C[C@@H]1C(=O)/C(=N\Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=N)[C@@H](C)C1=O	100789888	MYDJXKAXPUCKDZ-JPJUEUOTSA-N	414.447	1.489	30	1	HDEF	
C/C(=N\N=C(N)N)c1ccc(NC(=S)Nc2ccc(/C(C)=N/N=C(N)N)cc2)cc1	137027254	AKHAZQIJARHIBM-LYXAAFRTSA-N	424.538	1.490	30	1	HDEF	
CC1=CC(=O)C[C@@](C)(COC(=O)C[C@](C)(O)CC(=O)O)[C@@]1(O)/C=C/C(C)=C\C(=O)O	238733365	HBBVFDNZOWNNLQ-OMWNSDKNSA-N	424.446	1.389	30	1	HDEF	
N#Cc1cccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)Nc4ccccc4)[C@@H]32)c1	2356864712	VYRAHISBLCZGDM-ZSXDVEMLSA-N	408.483	1.370	30	1	HDEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	95797676	LLBKVUVZWMEGRS-SLSDLSHTSA-N	415.493	1.583	30	1	HDEF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H](C#N)N(S(C)(=O)=O)[C@H]3CO)cc2)cc1	95898301	DINYZOMRIFESDL-SLFFLAALSA-N	413.499	1.667	30	1	HDEF	
C=C(C)[C@H]1C/C=C(/C(=O)OC)[C@H](O)C(=O)C[C@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	140556507	IJDFHOFWIDWFDX-KFVFCDCKSA-N	420.458	1.918	30	1	HDEF	
CO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@H]1N	299832955	XONYOAPMOHFAKW-RVFWHNAVSA-N	406.389	1.662	30	1	HDEF	
O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1	473110508	WLAALRGKUWBQGX-UHFFFAOYSA-N	403.416	1.369	30	1	HDEF	
CCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21	1857592964	RSHKUDAKRMLDCT-VOTSOKGWSA-N	423.477	1.814	30	1	HDEF	
Cn1nc(-c2nn([C@H]3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cc1C(C)(C)O	1857618500	OKVLLXMYIJJTQN-LBPRGKRZSA-N	423.481	1.114	30	1	HDEF	
COc1ccc(CN2C(=NCC(C)C)S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@@H](O)[C@H]32)cc1	2356824971	HAHKEWLBPBRSNO-CWQOZTLDSA-N	407.536	1.220	30	1	HDEF	
C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(C)=O	169350100	RGDLMCLSYBVVIM-BPXGTKEFSA-N	402.443	1.974	30	1	HDEF	
CC(C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356586268	SKUDQVAPWPVZPH-NWAQHIOOSA-N	402.871	1.157	30	1	HDEF	
CC(=O)OCC1=C2[C@H](C[C@H](C)C[C@H](OC(C)=O)C[C@]3(C)O[C@H]3[C@@H]2OC(C)=O)OC1=O	2356609355	WSOAHCSNIZSVNV-LXOGIVFGSA-N	424.446	1.612	30	1	HDEF	
C=C1[C@H]2C[C@H]3O[C@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]1O	2356703031	JGHRVXZPUCLANB-KTSLSFADSA-N	418.442	1.230	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CCC(=O)[C@]12C	27554286	KYKQKZPVGFJUKT-CISZBEMNSA-N	408.491	1.728	30	1	HDEF	
C[C@H]1CC/C(=N\Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ncc(C(=O)O)c(=O)n21	40631616	RXXMPMCQLZYZSW-DOSSUMKYSA-N	402.323	1.929	30	1	HDEF	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@@H]23)cc1	95795292	KDYLLPKCSGYBGM-XJUOHMSHSA-N	410.514	1.762	30	1	HDEF	
COCCN1CC[C@H](c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C1	219322845	IQICHZGNSROSIQ-OTVISBKVSA-N	414.525	1.953	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1C[C@H]2O[C@@](C)(O1)[C@]1(C)O[C@@H]1[C@@H]2O	2356628934	LPAAPNGEFDCKHG-AAPVZJSBSA-N	405.447	1.058	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1CC2=C(COC(CCC(=O)O)=C2)C(=O)[C@]1(C)O	2356654325	QWCDUMBXCJTJDP-HRAATJIYSA-N	418.398	1.731	30	1	HDEF	
CS(=O)(=O)N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@@H](C#N)C1	221845681	TXBSXFKJVWHOHM-WPGHFRTFSA-N	420.470	1.647	30	1	HDEF	
CC(=O)O[C@@H]1C[C@H]2[C@H](O)[C@@H]3O[C@@]34C[C@@](C)(C=CC4=O)C(=O)[C@H](O)C(=C1C)C2(C)C	2356688512	CDTQIEQRVJGYBX-NPSVVJKDSA-N	404.459	1.258	30	1	HDEF	
C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	238781685	WQURIPSNRXUTEV-CHGLSHLMSA-N	406.475	1.091	30	1	HDEF	
O=C(/C=C/c1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NO	299852410	RMVNCAWMXWBJRH-DHZHZOJOSA-N	403.372	1.452	30	1	HDEF	
COc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1C	586939637	BWLNICAPSXJGGA-UHFFFAOYSA-N	413.459	1.346	30	1	HDEF	
CNC(=O)c1cc(F)ccc1C/N=C(\O)c1nc2n(c(=O)c1O)CCOC2(C)C	35012470	QOZUICSVLJMIDW-UHFFFAOYSA-N	404.398	1.218	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](O)[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12	2356578390	PZANPDUAIFOXLC-SWBPCFCJSA-N	420.458	1.524	30	1	HDEF	
CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	28865118	YJBLORWBSQLNFW-MRXNPFEDSA-N	408.436	1.711	30	1	HDEF	
COC1=C(CC[C@H]2Cc3c(Cl)c(O)cc(O)c3C2=O)C(=O)C(NC=O)=CC1=O	49678163	UHEZEAREYQRZHC-QMMMGPOBSA-N	405.790	1.569	30	1	HDEF	
CC(C)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccccn4)CC(=O)N3[C@H]2CO)cc1	95795852	KCDGTZPYCFMYSV-GIWBLDEGSA-N	403.482	1.900	30	1	HDEF	
C=CC[C@@H]1C=C[C@@H](O/N=C\C[C@@H]2C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	169351197	DFAJNIRHBRNCAO-XRHQEFEISA-N	423.462	1.458	30	1	HDEF	
C=CC[C@H]1C=C[C@@H](O/N=C/C[C@@H]2C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	169351203	DFAJNIRHBRNCAO-OEKRUXGUSA-N	423.462	1.458	30	1	HDEF	
CS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)c1	96282693	IOJIGEMYRWLEQO-UHFFFAOYSA-N	407.411	1.422	30	1	HDEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1Cl	653804904	JQBFPBAFSFUHLV-JQWIXIFHSA-N	419.290	1.030	30	1	HDEF	
C=C(CC=C[C@](O)(C(=O)O)[C@H](O)[C@H](C)CC)CCC(=O)[C@@H]1C(=O)C[C@H](C)OC1=O	2356634803	OFVHHCDOMZQVQV-MPZKKPTJSA-N	410.463	1.582	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C(=O)OC)=CCC[C@@]1(C)O[C@@H]21	2356677636	HAWFEKXNFPYSDV-VJJHWLLZSA-N	406.431	1.374	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@H](C)[C@@]34C[C@@](O)(C=O)C(C(=O)O)=C3C[C@H]2[C@]42CCCN1C2	2356814033	BWWMXRIFKSHUCZ-KUWJAQDOSA-N	411.502	1.038	30	1	HDEF	
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/CO)CO)[C@@H]12	33953370	XYPJAWWDSQFSQA-XUFSWUDVSA-N	420.458	1.525	30	1	HDEF	
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(CC#CC)CC2)cc1	34801901	YLPGDDBCDVVMDA-UHFFFAOYSA-N	418.515	1.473	30	1	HDEF	
C/C(=N\N1CC(=O)NC1=O)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1	96169151	WMOLJGSJFIWWOQ-BRJLIKDPSA-N	400.402	1.539	30	1	HDEF	
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cccnc3C)NC(=O)NC1=O)C2	167571651	RGMDTCMAVVGYIV-OAQYLSRUSA-N	408.389	1.123	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	1772609092	ZLPFPOWQHYJXJI-XWXABKBSSA-N	406.431	1.374	30	1	HDEF	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC[C@@]1(C)N	71294186	QBCLZHISUVOJNM-PNCPTMAVSA-N	418.425	1.722	30	1	HDEF	
N#C[C@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)c1c[nH]c2ccccc12	95635738	FGSKBDHSKRORJJ-CFVMTHIKSA-N	404.448	1.227	30	1	HDEF	in-vitro
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\CO)CO)[C@@H]12	106004267	XYPJAWWDSQFSQA-VMCYIVQPSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12)O3	523041628	OEKVPPIIFHRGBC-VUMNBBEPSA-N	410.463	1.247	30	1	HDEF	biogenic
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)C(=O)C=C(CO)O[C@H]2CN1CCOCC1	962946901	MGNJPEGWDILKDK-XFEVJDRUSA-N	411.502	1.464	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@H]12	2356466336	BGNYEVHTEQZTRS-OUDAKTKXSA-N	408.447	1.500	30	1	HDEF	
CC=CC=CC(=O)C1=C(O)C(C)=C(O)[C@]2(C)OC(=O)[C@](C)(NC(=O)C=CC(=O)O)[C@H]12	2356849213	PTUNHLLKCWVQQV-IOMROCGXSA-N	417.414	1.793	30	1	HDEF	
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(=O)O)c1	27556357	XBPHQBHEHZWXJN-NSHDSACASA-N	423.403	1.378	30	1	HDEF	
C=CCNC(=O)[C@H](N(CCCN1CCOCC1)C(=O)c1cccnc1)C(F)(F)F	28953134	HGEIFOMMTBNMLG-INIZCTEOSA-N	414.428	1.479	30	1	HDEF	
CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2	95898664	LYYREMJMDQKNES-TWKWOARYSA-N	415.490	1.822	30	1	HDEF	
COc1ccc2c(c1)[C@@]13CCN(C)C[C@@]45O[C@@H]4CO[C@@H]4CC(=O)N2[C@H]1[C@H]4[C@H]5CC3=O	238731740	NLKBFRHZXRCIQI-VREQWWOWSA-N	410.470	1.129	30	1	HDEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)[C@H](O)C[C@@]43C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	255209332	FJXWBXGFWCHFFE-MINMNCFMSA-N	402.487	1.674	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356416230	MLZLMCHCVOHYEK-HPKPQTJESA-N	420.458	1.954	30	1	HDEF	
CCCCCCCCCC(=O)O[C@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H](CO)[C@H]1O	43598216	RODPFHDKOVCRPV-WFEDQXDTSA-N	412.483	1.148	30	1	HDEF	
CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H](O)CCN4)cc3)ccc2C1=O	169347423	XXVWENSFIHCLPM-ONTIZHBOSA-N	418.497	1.603	30	1	HDEF	
CCCCCCNC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)[C@H](O)[C@H]3O	201831466	CRNXVWSMAHCASQ-HBMCJLEFSA-N	405.447	1.232	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356519911	SLVGRMVYTQSPOA-DLWGUIQESA-N	414.882	1.467	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(=O)CC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	27438867	FOHALDKUFXQGDM-AKBMHYGPSA-N	410.507	1.520	30	1	HDEF	
COC1=C(C[C@@H](C)OC(=O)c2cc(Cl)c(O)cc2O)C(=O)C(NC=O)=CC1=O	49710340	WJOCXYVCMMPHIA-MRVPVSSYSA-N	409.778	1.369	30	1	HDEF	
CC(C)[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	143012167	FQYOAZIPVGMPMX-WIYYLYMNSA-N	410.470	1.629	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C/C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H]12	169364767	UVRIFAYGSSDVER-IHVGNVLISA-N	422.474	1.890	30	1	HDEF	
C=C[C@H](/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	238747275	RNEMOJUBTJOCED-INZUIGQRSA-N	414.454	1.554	30	1	HDEF	
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/CO)CO)[C@H]12	238756175	XYPJAWWDSQFSQA-QNMQHTFMSA-N	420.458	1.525	30	1	HDEF	
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@H](O)CO3)no1	473243793	AWFVHVCDZZHDQC-RBZFPXEDSA-N	411.439	1.890	30	1	HDEF	
C=C1CC[C@H]([C@](C)(CC[C@@H](O)C(=C)C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)C[C@@H]1O	2356567225	MUWIWDWELLKLAD-JHRQTXSFSA-N	400.512	1.024	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(C=CCO)OC[C@@H]2[C@H]1O	2356704142	IBOLUJUHKDADNQ-NYSBEXSLSA-N	402.399	1.271	30	1	HDEF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1cccc(F)c1	61929029	NHBMIYRDJXWUJP-IBGZPJMESA-N	401.419	1.807	30	3	HDEF	
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	13840081	JDTFJZLQFITSFR-NSHDSACASA-N	424.391	1.588	30	1	HDEF	
CC(C)(C)[C@@H]1NC(=O)[C@@H](CC(=O)NO)NC(=O)CCCCCCCCCNC1=O	29047933	OJPUOTSLYCSHFA-RHSMWYFYSA-N	412.531	1.148	30	1	HDEF	
C#Cc1cn(C[C@H]2CN(c3cc(F)c(N4CCCOCC4)c(F)c3)C(=O)O2)nn1	34775981	NFEKVYLFRFCSBF-HNNXBMFYSA-N	403.389	1.790	30	1	HDEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95871329	PWFRVJBLYHDWHP-WRALFONMSA-N	415.493	1.583	30	1	HDEF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](C#N)N(S(C)(=O)=O)[C@@H]3CO)cc2)cc1	95898300	DINYZOMRIFESDL-AQNXPRMDSA-N	413.499	1.667	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	95898573	OISGRMDYSXSLAB-SOHDHNSJSA-N	415.490	1.822	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(C(=O)OC)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@H]12	2356423584	GKZGEDREPNANQD-LENQJPSJSA-N	410.463	1.295	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@]1(C)O	2356588457	VPQNLDWXNPGQQT-PYUNZZMJSA-N	406.431	1.420	30	1	HDEF	
CC(C)[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	143011497	FQYOAZIPVGMPMX-RXVVDRJESA-N	410.470	1.629	30	1	HDEF	
C=CC[C@@H]1C=C[C@@H](O/N=C\C[C@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)[C@@H](CO)O1	195420605	DFAJNIRHBRNCAO-CNTUEUCMSA-N	423.462	1.458	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(COC(C)=O)[C@H](CCC(C)(C)[C@@H]1C=O)OC3=O	2356725601	QKDLQFSLLCQTOH-OUMAAJIKSA-N	404.459	1.609	30	1	HDEF	
C=C(CN(CC(=C)S(C)(=O)=O)[C@@H]1C[C@@H](C(C)(C)C)CC[C@@H]1O)S(C)(=O)=O	40651549	DCUZXHTUJCEBLQ-BBWFWOEESA-N	407.598	1.981	30	1	HDEF	
O=C1N/C(=N/N=C2/C(=O)Nc3ccc(S(=O)(=O)O)cc32)S/C1=C\c1ccco1	94815666	DBUSJFAIUHYMER-SDQBBNPISA-N	418.412	1.443	30	1	HDEF	in-vitro
O=C(CCCCN1C(=O)c2ccc(NC(=O)c3ccccc3)cc2S1(=O)=O)NO	103266731	AQESPBFTYMRQFC-UHFFFAOYSA-N	417.443	1.759	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@H]2CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	238751157	DZOOBTRTICYMBF-FANVELHESA-N	406.431	1.758	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CCO)[C@@H]12	2356464781	BYUKSWNOQHMDGX-MRBCGUHKSA-N	420.458	1.764	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@H](C)[C@@]34C[C@@](O)(C=O)C(C(=O)O)=C3C[C@H]2[C@]42CC=CN1C2	2356557399	MXSUZXOMRKGUKZ-KUWJAQDOSA-N	409.486	1.162	30	1	HDEF	
CC(C)Oc1nc(C(=O)N(C)Cc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N	28888111	KSNMMDCBUSLMLR-UHFFFAOYSA-N	402.476	1.998	30	1	HDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C/C(=N\OC)[C@@H](/C(N)=N\O)C3)c(F)c21	64560784	SJIJHAPMZTZXOR-SVGCJPMISA-N	423.376	1.183	30	1	HDEF	
CS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1cccc(C(F)(F)F)c1	113209514	VFEHBKRICPOHDX-UHFFFAOYSA-N	408.362	1.297	30	1	HDEF	
CCC[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	142885347	VUIPUKDNNNJULW-MOPGFXCFSA-N	410.470	1.773	30	1	HDEF	
CC(C)NC(=O)[C@@H]1Cn2cc(C(N)=O)nc2-c2cc(C#CC3(O)CCCC3)ccc2O1	219448291	MMEJTRZAYYBWCM-IBGZPJMESA-N	422.485	1.591	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@@]4(CO)C(=O)O[C@H]5CC[C@H](C)[C@]1(C)[C@@]5(O)C[C@@]24O3	238734894	CLGSNTIARXYWGA-LFOJYBOHSA-N	418.486	1.807	30	1	HDEF	
CC(=C[C@H](C)O)[C@H](O)[C@H](C)C=CC=CCC[C@H](O)CC1=C(C)C(=O)[C@@](O)([C@@H](C)O)O1	2356791803	IYUCCYFQZJWTHD-YBLDQYLDSA-N	424.534	1.897	30	1	HDEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95871334	PWFRVJBLYHDWHP-SGIRGMQISA-N	415.493	1.583	30	1	HDEF	
CC(C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356586266	SKUDQVAPWPVZPH-KCGVILEQSA-N	402.871	1.157	30	1	HDEF	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCC(N)=O)(CC[C@@H]2C)[C@@H](C)[C@@H]1O	28643276	UCPMYIIOFDSIJE-FONFLNAFSA-N	409.523	1.741	30	1	HDEF	
COC(=O)NCCO/N=C(\C)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	96170341	MLJLRCOGNFZSIE-LGJNPRDNSA-N	420.433	1.914	30	1	HDEF	
NC(=O)c1cn2c(n1)-c1cc(C#C[C@@]3(O)CCc4cccnc43)c(F)cc1OCC2	219606953	ZBVSTKJJVYYQEG-QFIPXVFZSA-N	404.401	1.761	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@]3(C)[C@H](O)CC=C(CO)CO)C1=O	6067119	BELRYDYMOWPKNR-KGHVGMSESA-N	418.442	1.392	30	1	HDEF	in-vitro
CC(C)[C@@H](NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO	10450342	JCUTWTFOYUXMPS-SCSAIBSYSA-N	414.246	1.862	30	1	HDEF	
CCCCS(=O)(=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	29336565	FNLZYKUJCRAPQF-GOKPDGFWSA-N	420.568	1.406	30	1	HDEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H]1CCCN1C(=O)CCCC1CCCCC1	40471982	LJJOQFAFSFYFPR-ZWKOTPCHSA-N	407.559	1.675	30	1	HDEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@H]23)cc1	95661839	SUPMNDPPMMPPBV-RQTOMXEWSA-N	417.509	1.829	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)C/C=C\COC(C)=O)[C@@H]12)O3	95912829	IYDOUDKESZDAFQ-HDWITJJZSA-N	418.442	1.889	30	1	HDEF	biogenic,in-vitro
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)CN2C(=O)c2ccccc2)CC1	103242362	QPFQLSLZNYYLMR-MOPGFXCFSA-N	423.494	1.916	30	1	HDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O	2356330506	LCOXPNVKZBRGJS-VFPCOIFRSA-N	414.520	1.858	30	1	HDEF	
C[C@]1(CN)CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C/C1=N\OCF	73198854	RJKUFDOKWQLOAZ-WQZUMXOESA-N	403.414	1.514	30	1	HDEF	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	95898548	HLSMAPUQSFTYPM-XIVBQZFQSA-N	415.490	1.822	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	169300723	VWPIHGHCEVEOCF-OWSIXZBRSA-N	406.431	1.721	30	1	HDEF	
Cc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1F	586940123	JNUCYTLRTYZMIT-UHFFFAOYSA-N	401.423	1.477	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(CO)O[C@@H]2CCC(COC(C)=O)=C[C@H]2OC(=O)C(=C)[C@H]12	1857742161	GFLCDEMBDDXLFO-ATOXUGOLSA-N	406.431	1.375	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356422314	LOQBOYSPYWSYGO-RZDUQXNZSA-N	424.490	1.744	30	1	HDEF	
CNC(=O)[C@@H]1CCc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	13863586	CFUYAVWBVRZFLA-OTWHNJEPSA-N	419.522	1.807	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@@H](O)[C@@]2(C)O1	27554071	CLOQVZCSBYBUPB-WWVGWVLGSA-N	410.507	1.520	30	1	HDEF	
COc1ccc(C2=NNC(=O)/C2=N\Nc2ccc(N3CCOCC3)cc2)cc1OC	49126081	SZWMNQXKKRYAEN-UHFFFAOYSA-N	409.446	1.842	30	1	HDEF	
COc1ccc2cc(NC(=O)C3=NO[C@H]4CC(=O)C=C[C@@]4(O)C3)c(=O)oc2c1OC	1772617256	DTRIVRNQQYHZAZ-MGPUTAFESA-N	414.370	1.154	30	1	HDEF	
C=C1CCC=C(C(=O)OC)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1O	2356415189	CBCGQGLQQYMVAZ-DISONHOPSA-N	406.431	1.133	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@H]2[C@]32OC(=O)C(COC)=C12	2356429706	FSSSQHDJVJJCMQ-JJULEZAOSA-N	420.458	1.455	30	1	HDEF	
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc(C)cc32)C1=O	28011361	OTJCXQYCTIYIPM-YAECTWJJSA-N	406.394	1.413	30	1	HDEF	
CC(C)[C@H](CC(=O)N1CCC[C@H](Oc2ccccc2)C1)C(=O)N[C@H](C=O)CC(=O)O	62224951	QHPJLPSKZQMNHC-WDSOQIARSA-N	418.490	1.877	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	70454441	QGXSKKOWDFZPIV-OPGRUCBLSA-N	420.458	1.762	30	1	HDEF	
O=C(O)CNC(=O)c1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1	96921915	KGEWIJKDMPOACG-DJKKODMXSA-N	401.404	1.730	30	1	HDEF	
CC/C(=N\CCCN1CCOCC1)c1c(O)nc(=O)n(-c2ccccc2C)c1O	1779705209	CIUSAPYPVJWFCQ-CJLVFECKSA-N	400.479	1.874	30	1	HDEF	
CC[C@H](C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@@H]3OC(=O)[C@]1(C)[C@@H]32	2356683404	UNFGCPCUYMXWDG-NNAAEFRQSA-N	420.458	1.803	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)CC(=C)[C@]1(O)C=C[C@](C)(O)[C@H]21	2356731983	PZTCNOMGZILQIK-AGDMHFJJSA-N	418.442	1.133	30	1	HDEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@H](CCN2Cc2cccc(Cl)c2)N1C	2356843980	NRGFRWFMIIETGF-WSTZPKSXSA-N	402.926	1.243	30	1	HDEF	
N#CCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	4533695	TVTGEQPDGDNYOX-QUCCMNQESA-N	407.474	1.739	30	1	HDEF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)O[C@@H]1Oc1ccc(CC#N)cc1	14502926	CRZLVGUYFBECND-GIRKXNMZSA-N	405.403	1.671	30	1	HDEF	endogenous,in-man
CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C[C@H](O)O[C@H]3O2)[C@H]2C[C@H]3C[C@]4(CO4)[C@@]12[C@@H](O)O3	255273342	VNNHJRDFAKPJHC-DXLQPWSISA-N	424.490	1.317	30	1	HDEF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)O[C@]2(C)[C@@]2(C)O[C@@]12COC(=O)c1ccccc1	2356330495	KZNPJBMGWZIEBQ-QCZDDFMUSA-N	404.415	1.796	30	1	HDEF	
Cc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)ccc2c1OC(=Cc1ccc(O)cc1)C2=O	2356477203	QAHBZNNBXKMITG-CZMGHXKTSA-N	414.410	1.523	30	1	HDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1	587888449	LFMGRYCSCKELAT-UHFFFAOYSA-N	403.225	1.629	30	1	HDEF	
CCOc1ccc(NC(=O)CCCCC(=O)N[C@@H](CCC(=O)NO)C(=O)OC)cc1	1772623504	CXLRNBDZHYLIHH-INIZCTEOSA-N	423.466	1.528	30	1	HDEF	
C[C@@H]1CCC[C@H](O)[C@]2(O)C(=O)C=C[C@H]3OC(C=CC=CC=CC(=O)O)=C(C(=O)O1)[C@H]32	2356436358	JKARFACNOWLYIZ-DAWVXXTRSA-N	416.426	1.355	30	1	HDEF	
C[C@@H]1C(=O)NC2=CC(=O)C=C(C2=O)[C@@H](Nc2ccccc2C(=O)O)CC=CC=C[C@@H]1O	2356840325	MPVQPROGFMSZBU-GMVOTWDCSA-N	422.437	1.757	30	1	HDEF	
C/C(CN1C(=O)c2ccccc2C1=O)=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1	5810872	IAJWUVNNMXKRCZ-WOJGMQOQSA-N	402.388	1.545	30	1	HDEF	
COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NO)cc1	10450307	HLJHTDAQDAFOFS-LBPRGKRZSA-N	409.420	1.688	30	1	HDEF	
O=C(CCCSC[C@H](NC(=O)C1CCCC1)C(=O)NCc1ccccc1)NO	26744855	HRVAEILJMOFLGB-KRWDZBQOSA-N	407.536	1.997	30	1	HDEF	
O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95797091	VCUIMTGMOAETOU-VWPQPMDRSA-N	402.454	1.049	30	1	HDEF	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	102185133	KEHJMTZZVXLHOZ-VCHGWQPJSA-N	408.454	1.543	30	1	HDEF	
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)COCC(N)=N2)n1	167590648	GIKOSRRRDYUWLE-GOSISDBHSA-N	404.352	1.896	30	1	HDEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@]1(C)CN	473144805	AVJOYGUKMIWTPQ-QCCOOSMJSA-N	421.404	1.304	30	1	HDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)CN)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O	1857542412	HOBGPDMGZWCWAJ-JNVLNVLSSA-N	402.491	1.784	30	1	HDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O	2356330509	LCOXPNVKZBRGJS-WDBHGICGSA-N	414.520	1.858	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@H](OC(=O)[C@H](C)CC)[C@@H]12	2356428998	GGIUJUXDTBIQQS-JDBPQFJXSA-N	422.474	1.580	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H](O)C(CO)=C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356544669	YFZOFRUGGINRJU-MDMHHNQBSA-N	420.458	1.524	30	1	HDEF	
Cc1ccc(-n2[nH]c(C)c(/C=c3/cc/c(=C4\C=C([N+](=O)[O-])C=CC4=O)o3)c2=O)cc1	12480657	VOIAKHZXWLEEPN-WJCPARMISA-N	403.394	1.654	30	1	HDEF	
CC(=O)O[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@@H]1O[C@@H]1C4=O	39181514	CAPROFDKAFNFLG-DNZJRFRTSA-N	422.345	1.681	30	1	HDEF	
O=C(CNS(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1)NO	96284924	QPWBTJDQYIYLND-UHFFFAOYSA-N	415.265	1.812	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@@H]12	100899471	UZTYOOVAPGOQDZ-AYIQOETKSA-N	420.458	1.762	30	1	HDEF	in-vitro
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@H](O)[C@]31CO1	238744280	XUTVYBGHJNBZLU-UTWHODEZSA-N	420.458	1.744	30	1	HDEF	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](OC(C)=O)CCC(C)(C)[C@H]2CO)[C@@H]1O	238775121	KHLHJVGCDLVING-QDLLGXJDSA-N	408.491	1.194	30	1	HDEF	
N#Cc1nc(Cl)cc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12	587271731	GLCSITRCNRCHFP-KBPBESRZSA-N	402.754	1.424	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](C(=O)/C(=C/CO)CO)[C@@H]12	1857598281	KSRNJXFYHKKWCV-YLHRHWOUSA-N	404.459	1.799	30	1	HDEF	
C=C1[C@H](O)[C@@]23[C@H]4[C@@H](O)C[C@H]1[C@H]2O[C@@H]1O[C@]3(O)[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]241	2356427184	RJFSBZATPUTEOM-LNEBEFQHSA-N	406.475	1.102	30	1	HDEF	
C[C@@H]1CCC[C@H](O)[C@]2(O)C(=O)C=C[C@@H]3OC(C=CC=CC=CC(=O)O)=C(C(=O)O1)[C@H]32	2356436360	JKARFACNOWLYIZ-NABXXIPMSA-N	416.426	1.355	30	1	HDEF	
N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1NC[C@@H]1CCCO1	28563111	OHHOEBPZBMYVLT-VIFPVBQESA-N	416.385	1.396	30	1	HDEF	
COCC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(Cc4cncnc4)C[C@@H]23)cc1	95874259	UUEUNSAMGLIHSC-KMDXXIMOSA-N	406.530	1.899	30	1	HDEF	
Cc1ccccc1NC(=O)[C@H]1C(=O)N(c2ccccc2C)C(=O)/C1=N\NC(N)=S	102918307	IWGALPMHLJKRMA-PUAIJGIWSA-N	409.471	1.621	30	1	HDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](OC(C)=O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)OC	2356480674	LYXOICOQTBVFJY-OPQACBNRSA-N	402.443	1.686	30	1	HDEF	
C=CCNC(=O)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(N(C)C)cc4)n3)CO[C@@H]12	2356838170	LQWGCXFUXNJHOS-NMLBUPMWSA-N	424.505	1.642	30	1	HDEF	
CC#CCOc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2C(=O)NO)cc1	13561002	NENCWWVOMWLSRC-IBGZPJMESA-N	400.456	1.882	30	1	HDEF	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95709331	JWDORKHJPNTCEI-GPMSIDNRSA-N	410.536	1.015	30	1	HDEF	
CC(=O)O[C@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@@H](O)[C@@]31CO1	169290674	XUTVYBGHJNBZLU-PRPRNENJSA-N	420.458	1.744	30	1	HDEF	
CCc1ncnc(N2CCC(O)CC2)c1C#Cc1cnc(C)c(NS(C)(=O)=O)c1	169697509	JIMWYWRDYLXBCX-UHFFFAOYSA-N	415.519	1.475	30	1	HDEF	
COC(=O)C1=NN=C2N=NNN2[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1772641696	LBAAFEMFVBTQLN-YFKPBYRVSA-N	416.160	1.229	30	1	HDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H]3[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356655130	YKMGQINTLWXISC-VKBQMLCNSA-N	420.458	1.356	30	1	HDEF	
C=C[C@@H](/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	238735129	RNEMOJUBTJOCED-CYYOLSQCSA-N	414.454	1.554	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H]2O[C@@H]2[C@H](C)[C@]1(O)C(=O)C[C@H](C)OCC	2356723268	CLNYGANQQXSRKV-IGOOJFSLSA-N	424.490	1.575	30	1	HDEF	
N#CCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	4533696	TVTGEQPDGDNYOX-ICSRJNTNSA-N	407.474	1.739	30	1	HDEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)OCc2ccc(Cl)cc2)cc1	28647440	WZGKUAJQZGCNHS-UHFFFAOYSA-N	400.840	1.977	30	1	HDEF	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](O)CCC(C)(C)[C@H]2C=O)[C@@H]1OC(C)=O	34585040	JWXPOWPHISXIMI-QDLLGXJDSA-N	406.475	1.401	30	1	HDEF	
CC(C)CCNC(=O)c1cnc(-n2ncc3cc(C#N)c(N)nc32)cc1NC1COC1	1772583658	BHSXDRPIWNYYLO-UHFFFAOYSA-N	420.477	1.856	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12CO[C@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2OC3=O	2356692429	VYOSWDPVXMLMAE-ZBVLCXGQSA-N	404.459	1.768	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@H](OC(=O)[C@@H](C)CC)[C@@H]12)O3	2356741460	OEKVPPIIFHRGBC-JHAMCODBSA-N	410.463	1.247	30	1	HDEF	
N#Cc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC[C@H]3C2=O)CC1	13861505	QOCZOARDHLPYDZ-NRFANRHFSA-N	409.534	1.684	30	1	HDEF	
COc1ccc(OC)c([N+](=O)[O-])c1-c1nc2scc(C)n2c1/C=N/N=C(N)N	28470066	VAKBUTDKUYJDDA-KPSZGOFPSA-N	403.424	1.904	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@]1(C)[C@@H](O)C[C@H](OC(=O)/C(C)=C\C)[C@H]1[C@H](C)[C@H]2O	40874412	JGSQTFQFOCGEHF-AIWFISDYSA-N	422.474	1.292	30	1	HDEF	
O=C(C#Cc1ccccc1)NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1	40892085	RPRLOVBRQBKAFJ-UHFFFAOYSA-N	402.498	1.583	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238781542	JXROUJXCPKQFHH-QYKNEVFHSA-N	406.431	1.374	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCC[C@](C)(O)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12	2356665568	MXSFJGBBCLJHSF-YXTQBTIXSA-N	422.474	1.749	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(CCC[C@]2(C)CO[C@H](OC(C)=O)[C@H]21)COC3=O	2356677855	LDVAMGJVECPOLP-CVYUDEKRSA-N	404.459	1.768	30	1	HDEF	
CCCC/N=C(/NC#N)N1C[C@@H](N(CC)C(=O)CO)C(c2ccc(Cl)cc2)=N1	653885940	DRBVFAILYCGTBT-MRXNPFEDSA-N	404.902	1.796	30	1	HDEF	
C=CCNC(=O)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(N(C)C)cc4)n3)CO[C@H]12	2356838169	LQWGCXFUXNJHOS-MTQWCTHYSA-N	424.505	1.642	30	1	HDEF	
CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1	3987662	SYRVEVZSXHRXIX-KRWDZBQOSA-N	407.559	1.717	30	1	HDEF	
COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2scc(C)n2c1/C=N/N=C(N)N	28476361	SZIVACNRJYVIOF-KPSZGOFPSA-N	403.424	1.904	30	1	HDEF	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccc(F)cc2)[C@H](O)[C@@H]1O	101226037	SFPWNUTWFYUGGX-REDYMSDKSA-N	424.465	1.269	30	1	HDEF	
Cc1c([C@@H](O)CN2CC[C@@H](NC[C@H](O)c3ccc(C#N)cn3)C2)ccc2c1COC2=O	205636718	NKBZGONMEFHMMS-XGRCMKMKSA-N	422.485	1.363	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	238757683	PFXSSGQUYSAATP-SXNDHGHISA-N	422.474	1.844	30	1	HDEF	biogenic
C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](OC(C)=O)C[C@]57[C@H]2[C@@H](O)[C@@H]1[C@@H](OC(C)=O)[C@@H]3[C@H]7N4C6	2356408163	WNZAQACNVGQHRH-VFPRNJIYSA-N	413.514	1.906	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@@]21O	2356524129	RGPNOZYPJYBPCP-APBCMLNWSA-N	418.442	1.374	30	1	HDEF	
N#Cc1cccc(/N=N/c2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1	73142101	CIDSOLSQWMJQBZ-MWDYDPEDSA-N	403.830	1.514	30	1	HDEF	
CC(=O)O[C@H]1C[C@@H](C)[C@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@@H](O)[C@@]31CO1	169290675	XUTVYBGHJNBZLU-KFUAGQJQSA-N	420.458	1.744	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(C[C@H](OC(=O)CC=CCOC(C)=O)[C@@H]12)O3	2356616865	IYDOUDKESZDAFQ-IYSACSQVSA-N	418.442	1.889	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@@H](C)C2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1	40936637	ZIJKHFBDBBYMRR-JTQLQIEISA-N	403.412	1.779	30	1	HDEF	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95709334	JWDORKHJPNTCEI-TXPKVOOTSA-N	410.536	1.015	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@H](C[C@H]2O)[C@@H](OC(=O)/C(C)=C\C)C[C@H]1OC(C)=O	238778865	XXVFVBNBSVLKMY-KVDNEKLWSA-N	408.447	1.046	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(C[C@H](C)O)=CC2=CC(=O)[C@@]1(C)O	474609865	WKBBEOYRGCTFKF-WZGZRYFISA-N	404.415	1.493	30	1	HDEF	
CC1CCN(C[C@@H]2OC(CO)=CC(=O)[C@@]23N[C@H](C(=O)O)Cc2cccc(F)c23)CC1	962903362	AHYOUEBSMIFKLA-LQBOVUBWSA-N	418.465	1.196	30	1	HDEF	
Cc1cc(N2CCC(C3=C4C(=NC(=O)[C@H](O)[C@@H]4C(F)(F)F)NN3)CC2)cnc1C#N	1857550076	YSWOTFYQFSBFNX-GDBMZVCRSA-N	420.395	1.318	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356457251	JEQINSIZULHQFJ-MRBCGUHKSA-N	420.458	1.764	30	1	HDEF	
C[n+]1c(-c2ccc(/C=N/NC(=N)NCCN3CCOCC3)cc2)cn2ccccc21	26823260	IOFSCYPXWDGREY-PCLIKHOPSA-N	406.514	1.211	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC(=O)[C@]12C	27554282	KYKQKZPVGFJUKT-TXBWYJBJSA-N	408.491	1.728	30	1	HDEF	
CC#CCn1c(NC[C@H](C)N)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21	29044870	HYBQECPBYZXFJO-AWEZNQCLSA-N	416.489	1.675	30	1	HDEF	
O=C1O[C@@H](C/N=C/NN[N+](=O)[O-])CN1c1ccc(N2Cc3cccnc3C2)c(F)c1	40567228	MQMFLLIXRVRTFD-AWEZNQCLSA-N	415.385	1.380	30	1	HDEF	
O=C(Cc1ccccc1)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40568555	ZUJCPVLKDVDZFP-ZWKOTPCHSA-N	400.500	1.846	30	1	HDEF	
O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O	101075321	ZRGQCEQPAHCYJU-WQRHYEAKSA-N	406.394	1.659	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	238757257	UBOLKRSAKMGLTQ-XRJAEYSFSA-N	406.431	1.806	30	1	HDEF	
Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	254200454	QPMPADMFJMVFQR-MDMSPXHWSA-N	422.890	1.690	30	1	HDEF	
N#Cc1ccc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1=S	254224409	OOIZQMMAUYMGCV-BPKGMFCQSA-N	408.863	1.382	30	1	HDEF	
CC1CCN(C[C@@H]2OC(CO)=CC(=O)[C@]23N[C@H](C(=O)O)Cc2cccc(F)c23)CC1	962903358	AHYOUEBSMIFKLA-JLMWRMLUSA-N	418.465	1.196	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356461468	HLEQIALHIWJEKM-QBUOIHNDSA-N	408.447	1.167	30	1	HDEF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)O[C@@H]1Oc1ccc(CC#N)cc1	14502929	CRZLVGUYFBECND-KBSXIIDISA-N	405.403	1.671	30	1	HDEF	endogenous,in-man
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	95797677	LLBKVUVZWMEGRS-TZBSWOFLSA-N	415.493	1.583	30	1	HDEF	
N#C[C@@H]1CNC(=O)[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963473841	UABVODCENSCUGE-ZPBXOSQXSA-N	414.421	1.784	30	1	HDEF	
COc1ccc2c(c1)NC(=O)[C@]21C2=C(N=C3N=NNN31)c1ccccc1C(=O)C2=O	1857573211	QRBYZDGJSPMOQI-HXUWFJFHSA-N	400.354	1.576	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)[C@@H](C)CC)[C@H]12	2356438701	PFXSSGQUYSAATP-OGUMQVCESA-N	422.474	1.844	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356519910	SLVGRMVYTQSPOA-CSMMIWBUSA-N	414.882	1.467	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356617626	KQOHKPVVWDQKJE-GUKYZWFRSA-N	422.474	1.844	30	1	HDEF	
CNC(=O)[C@@H](Cc1cccc2cccnc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C	26295979	URVVMIUWONGKFU-IAGOWNOFSA-N	400.479	1.566	30	1	HDEF	
C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	95875007	XLQHVCDYKWBXSI-VCFYHUQZSA-N	419.525	1.879	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@H](C)OC)[C@H]2OC(=O)[C@H](C)CC	165953608	BXKGAYOASXGOFL-JOUYPQPFSA-N	410.463	1.376	30	1	HDEF	biogenic
Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCNCC2)c2ccc(C#N)cc2)cc1	1772578307	HMCKHMLHKAVWGP-UHFFFAOYSA-N	412.515	1.930	30	1	HDEF	
CC[C@@H](C#N)C1(O)CCN(C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2C)CC1	1857593987	XTYDNXBVXBEVMY-AWEZNQCLSA-N	409.450	1.034	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356617629	KQOHKPVVWDQKJE-SSHXTSQHSA-N	422.474	1.844	30	1	HDEF	
C[C@H]1COc2c(N3CC[C@@H]([C@@H](N)CC#N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23	9133098	BDAYFZXWTZOMHU-RWSFTLGLSA-N	400.410	1.859	30	1	HDEF	
COC(=O)/C=C1/C(=O)NC(=S)N1/N=C/c1c[nH]nc1-c1ccc(SC)cc1	72179559	DUOOBSFBKBOCSK-HKCWPJCJSA-N	401.473	1.906	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	95794988	JSCPLXPGRJXWAZ-QNWVGRARSA-N	424.522	1.211	30	1	HDEF	
CCO[C@H]1CC(=O)[C@@H](O)[C@@H](O)C[C@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C1	203452857	JTLLMORCPKAAMY-SWINRYQLSA-N	424.446	1.266	30	1	HDEF	
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCCC3=O)n1CCO2	215753794	NDKJYJLBMNIXFR-UHFFFAOYSA-N	408.458	1.286	30	1	HDEF	
CON1CCN=C1Nc1ccc(NC(O)=C2C=CC(=NC3=[N+](OC)CCN3)C=C2)cc1	653728083	NYQCAYAPTFUDCP-UHFFFAOYSA-O	424.485	1.613	30	1	HDEF	
COc1ccc(CCCCCN/C(N)=N\C(=O)c2nc(Cl)c(N)nc2N)cc1	36176093	FKMGPZDWUWYQLF-UHFFFAOYSA-N	405.890	1.761	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\COC(C)=O)[C@@H](O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	169370133	IOURGKLXEVLPNY-JFOUDCIQSA-N	420.458	1.764	30	1	HDEF	
N#CCC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1	219332280	DDDOWUREPTVVNF-UHFFFAOYSA-N	410.413	1.405	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@]1(CO1)[C@@H]1[C@@H](O)C=C(C)[C@H]21	2356531549	COBQTOZVOKAIHU-PVAHAGOESA-N	418.442	1.231	30	1	HDEF	
CC(C)c1cccc(N2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1	29037965	NNEYUWWQEQYTDH-OALUTQOASA-N	400.523	1.722	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/COC(C)=O)[C@@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	36409873	IOURGKLXEVLPNY-MIQFQOKASA-N	420.458	1.764	30	1	HDEF	
CCNC(=O)[C@H]1C(=O)ON(C(=O)c2ccc(N3CCOCC3)c(F)c2)[C@H]1C(C)C	1772611261	NMWPNXBBIBGSJF-IRXDYDNUSA-N	407.442	1.353	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(C)=O)[C@H]12	2356337531	ZXJZGYQBAFUERW-KILQWIPLSA-N	408.447	1.945	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@H]12)O3	2356642249	AHYJGPRLHOAWQH-WXQIFAQXSA-N	410.463	1.247	30	1	HDEF	
C=C(C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@@H]21)[C@@H](C)O	13338421	MEGAIYLFOJKEBX-HFKPWDGOSA-N	418.442	1.564	30	1	HDEF	biogenic
C=C(C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(F)(F)F	40567957	KJBWBWGSXXNUKD-QWHCGFSZSA-N	404.410	1.722	30	1	HDEF	
CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N/C1=N\CCNCc1ccc([N+](=O)[O-])cc1	49034035	KABCWHGVLPUOKP-YVLHZVERSA-N	423.429	1.872	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1	95795380	QFMSRDLSQPPWMX-RQTOMXEWSA-N	418.493	1.425	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	254142603	FGHHYGLRTWXEOP-DUKXGCOKSA-N	420.458	1.762	30	1	HDEF	
C[C@@H]1C(=CC(=O)N(C)CCO)CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@](C)(C=O)[C@@H](O)CC[C@]12C	2356380609	MBPDKKVYCDQLOL-YXLBWPBXSA-N	407.551	1.773	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](OC(C)=O)[C@@]2(C)CO[C@H](O)[C@H]21)COC3=O	95919105	VUARSBBYBPNEMO-KPNNWHNKSA-N	404.459	1.768	30	1	HDEF	biogenic,in-vitro
N#Cc1ccc(N(CC(=O)N2CCC(CN)CC2)Cc2cccc(C(N)=O)c2)cc1	1772606497	KKNHGEXEKKLEBO-UHFFFAOYSA-N	405.502	1.861	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)C(=O)CCC(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	27554284	KYKQKZPVGFJUKT-PYOHVKMUSA-N	408.491	1.728	30	1	HDEF	
O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95797095	VCUIMTGMOAETOU-TUNNFDKTSA-N	402.454	1.049	30	1	HDEF	
COCC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95874280	PUWOUSAKVYRTJC-CUYJMHBOSA-N	419.525	1.879	30	1	HDEF	
C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccnc(O)c3)cc21	1857745982	GAIKHGSQQPDOMN-QGZVFWFLSA-N	418.405	1.843	30	1	HDEF	
C[C@@H]1C(=O)NC2=CC(=O)C=C(C2=O)[C@H](Nc2ccccc2C(=O)O)CC=CC=C[C@H]1O	2356840324	MPVQPROGFMSZBU-CYFNAFFESA-N	422.437	1.757	30	1	HDEF	
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3ccc(/C=N/NC4=NCCN4)cc3oc2c1	40976598	WRAUKUIREOSMRP-YSURURNPSA-N	422.397	1.680	30	1	HDEF	
COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)N(O)C2=O)cc1N	141047619	SACFPBRSTMYHDH-UHFFFAOYSA-N	400.387	1.972	30	1	HDEF	
CCC[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	142885558	VUIPUKDNNNJULW-OALUTQOASA-N	410.470	1.773	30	1	HDEF	
CC[C@@H]1[C@H]2OC(=O)[C@@H](C)[C@H]2[C@]2(O)C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@@]14O[C@@]324	255249195	NVEUGMGMNHXGNJ-ILBRQJTASA-N	405.491	1.610	30	1	HDEF	
C=CC[C@H](O)[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42	299811330	JSWHBVQUNCYCQO-JRKXQAPFSA-N	401.459	1.836	30	1	HDEF	
CCOC(=O)c1nn(C(=O)Cn2ncc(Br)c2C)c(OCC)c1C#N	587876937	XEBLEPJVRRBXEC-UHFFFAOYSA-N	410.228	1.938	30	1	HDEF	
COC(=O)CCNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NC(C)C	1772621279	VZKYLMPMBMBJGF-UHFFFAOYSA-N	407.434	1.800	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(O)=CCO)CC(=C)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@H]21	2356530874	LTWOMFGDBYVFDQ-VWQYPGANSA-N	404.415	1.514	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(C(=O)O)c1	26376043	FMPMGHMTDYQHRH-LLVKDONJSA-N	423.403	1.378	30	1	HDEF	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@@H]23)cc1	95795869	KCDGTZPYCFMYSV-QZNHQXDQSA-N	403.482	1.900	30	1	HDEF	
CN1CC[C@@H]2CN(c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)C[C@H]21	261113463	IJCSTYFRTDTKAN-QGDCXRJCSA-N	411.525	1.657	30	1	HDEF	
COC1=C/C(=C/N/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)C=CC1=O	13118871	PJWBXSMONQOGQJ-BCBKWDIHSA-N	415.427	1.729	30	3	HDEF	
CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccccc12)C(=O)N[C@H](C=O)CC(=O)O	58590620	UVMXVPMJXVGFOO-RDJZCZTQSA-N	401.463	1.647	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H](O)[C@@H](C)/C=C/C(=O)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238741991	NROPEXBVWKMTHZ-OYWUVROQSA-N	420.458	1.810	30	1	HDEF	
CC(=O)NCCCCCN([C@H](C)C(=O)NO)S(=O)(=O)c1ccc(F)c(C)c1	473146848	DOQSNVWXKRHEOT-CYBMUJFWSA-N	403.476	1.325	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@H]3O[C@@]32C)[C@@H]1C	1857742034	URGUBECARCAPRI-WVKTZRQXSA-N	417.458	1.513	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](OC(C)=O)C(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356673647	SMJYDOJVRWBLPE-LQVFFHMTSA-N	406.431	1.374	30	1	HDEF	
CN(C(=O)NC1CCN(c2cccc(C#N)c2)CC1)C1CCN(S(C)(=O)=O)CC1	29126576	CIVVEZUMLRAOGF-UHFFFAOYSA-N	419.551	1.592	30	1	HDEF	
N#C[C@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)[C@@H](O)CS3(=O)=O)n1	222972483	FMUDLBONTRUQIC-LYRGGWFBSA-N	415.475	1.801	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	238751065	RDZDKJXIRQNZFT-RQJDNMMASA-N	420.458	1.764	30	1	HDEF	biogenic
C=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)CCC(=O)[C@H](C)[C@@H]1O	2356465993	NSLJTGZGTOMNNG-SZUHRMQMSA-N	406.431	1.566	30	1	HDEF	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	299872623	ODJLBQGVINUMMR-GHLBEBJDSA-N	404.503	1.898	30	3	HDEF	in-vitro
Cn1nccc1-c1ccc2c(n1)C(=O)N(C1(/C(O)=N/CCN3CCOCC3)CC1)C2	82083974	WLYWVBBIVAEUKC-UHFFFAOYSA-N	410.478	1.259	30	1	HDEF	
C/C(=N\NC(=N)N)c1ccc(NC(=O)N(C)c2ccc(/C(C)=N/NC(=N)N)cc2)cc1	169323550	UOYNURZFHSQREJ-JCAXBWHZSA-N	422.497	1.769	30	1	HDEF	
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	253851705	KEHJMTZZVXLHOZ-BQEBRMGKSA-N	408.454	1.543	30	1	HDEF	
NC(=O)c1cc(Cl)c2c(Cl)c(C#C[C@@H]3CNCCO3)n([C@H]3CCCNC3)c2n1	1857615642	UAFYSVAOAUUNBN-NWDGAFQWSA-N	422.316	1.706	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@H](OC(=O)C(=CC)CO)[C@@H]12	2356747731	SKJJPOYYPMEUNU-ZRNYENFQSA-N	420.458	1.525	30	1	HDEF	
COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC[C@H](c2ccccc2)C1	29038146	VDWUMLKWSKKGLE-ULQDDVLXSA-N	401.463	1.745	30	1	HDEF	
CC(C)C[C@H](NC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCC#N	82065350	IFFBYMLHYMGJSW-KRWDZBQOSA-N	402.455	1.481	30	1	HDEF	
CNC[C@@H]1Oc2ncc(C#Cc3cccc(OC)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95734418	FZSLNURVQGYNPU-HOIFWPIMSA-N	423.513	1.930	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	95898666	LYYREMJMDQKNES-IAAVTCLWSA-N	415.490	1.822	30	1	HDEF	
COC(=O)c1cn([C@@H]2COC3=C(Br)C(=O)C(=O)c4cccc2c43)nn1	96934592	GLUADSVWIHIOMJ-SNVBAGLBSA-N	404.176	1.513	30	1	HDEF	
CN=c1[nH]c(Nc2cnc(C#N)c(OC3CCN(C)CC3)c2)ncc1-c1cnn(C)c1	1857569080	JGYRJUWGRADHOY-UHFFFAOYSA-N	419.493	1.824	30	1	HDEF	
O=CCNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O	1857591534	XDGPGIJAAMLWOB-PPLBCVRQSA-N	418.837	1.048	30	1	HDEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@H](CCN2Cc2cn(C)c3ccccc23)N1C	2356824430	GUUWFEWDPIYOQW-RZFNWQHOSA-N	421.545	1.081	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)C[C@H](O)[C@@H](C)C[C@H]2OC(=O)C(=C)[C@H]12	14816614	LHUKQTIIKXACBO-DUHMTSJKSA-N	408.447	1.644	30	1	HDEF	
C#CC1(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CCCCC1	64469048	JGOAYKQNWWGHOO-UHFFFAOYSA-N	408.432	1.607	30	1	HDEF	
CC(=O)NCCCCCCN([C@H](C)C(=O)NO)S(=O)(=O)c1ccc(F)c(C)c1	473150180	LCFBLRWFLNRWHR-CQSZACIVSA-N	417.503	1.715	30	1	HDEF	
CC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@H](O)[C@@H]2[C@]1(C)CO	2356534840	JXTGVDBHDXFAJS-RDGNZTEISA-N	412.523	1.507	30	1	HDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@H]1CO	95897759	LVEXNZNIAIQEFZ-XPNTWCBSSA-N	420.513	1.796	30	1	HDEF	
O=C(Nc1ncns1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)C2CC2)cc1	201152514	VYGSQXYTLDDDEK-RCCKNPSSSA-N	405.505	1.913	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C=C[C@@H]3O[C@]3(C)C[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	254129392	FHAOJCKOQIDTRQ-IMNQVDFASA-N	418.442	1.542	30	1	HDEF	
CCNC(=O)[C@H](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	299847328	AMVOSMMWUPSGNN-FLWKJDGESA-N	403.519	1.493	30	1	HDEF	
CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1	15110453	ICJJPTZLMALYBH-HCVBXHPISA-N	412.438	1.862	30	1	HDEF	
COC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C#N)c2)CC3)C1	113569386	CKCUHFXJTVOUSR-HNNXBMFYSA-N	410.434	1.534	30	1	HDEF	
CN1C[C@@H]2[C@H](CCN2c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C1	219325490	HEZSCOPWBZQUPX-QGDCXRJCSA-N	411.525	1.657	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)[C@H](O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356563558	IOURGKLXEVLPNY-RYBCORMDSA-N	420.458	1.764	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)C[C@@H](OC(=O)C(C)=CCO)[C@@H]12	2356606198	HHADEQZTJCWSAJ-VAMGGRTRSA-N	420.458	1.527	30	1	HDEF	
CN(C)S(=O)(=O)c1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O	71316436	AQOOMVHUQFSSAH-UHFFFAOYSA-N	418.450	1.862	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\COC(C)=O)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	146897408	HUECRIVMVDCTHS-PMUZBTFISA-N	420.458	1.527	30	1	HDEF	biogenic
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)[C@H](O)CS3(=O)=O)n1	221817950	FMUDLBONTRUQIC-XFBWCDHKSA-N	415.475	1.801	30	1	HDEF	
C=C[C@@]1(C)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O	961782814	KRYOPUYOAHFPLH-HFMPRLQTSA-N	421.497	1.779	30	1	HDEF	
CCNc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772597457	MRZQBRMLEFOCBE-MRXNPFEDSA-N	411.441	1.958	30	1	HDEF	
CO[C@@H]1[C@H](OC(=O)C=C[C@H](O)[C@H](C)O)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C	2356613532	PBVLBMJXKARLBU-CJFHYBPASA-N	410.507	1.904	30	1	HDEF	
COc1cccc2c1C(=O)[C@]13C=CC4=C(C(=O)[C@H](O)[C@H](C)[C@H]4OC(C)=O)[C@@]1(C3)C2=O	2356781156	IABFCFVKJYQRCS-KCQCDQAUSA-N	408.406	1.829	30	1	HDEF	
C=C[C@](C)(CC/C=C(\C)[C@H](O)CC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	35271459	HNWGKCAQMUZXDX-SOOTYEFKSA-N	400.512	1.191	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	95898545	HLSMAPUQSFTYPM-SKWUIDRYSA-N	415.490	1.822	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)[C@H](O)[C@@H](O)[C@H]2C	2356619126	UBJIPEORQUJGGG-PNHGXEQOSA-N	421.490	1.144	30	1	HDEF	
NS(=O)(=O)c1ccc(N=C2NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)cc1	1857645190	QMJXAJVVIKYUSC-YPKPFQOOSA-N	400.441	1.548	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@H]2COC(C=CC(=O)O)=CC2=CC(=O)[C@@]1(C)O	2356719473	ZDFHVFVPRFCIRZ-UQIDSAAFSA-N	416.382	1.363	30	1	HDEF	
CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1	40380499	LKJAZJMUPQPJNA-GOSISDBHSA-N	406.460	1.959	30	1	HDEF	
O=C(Cc1cc(I)c(O)c([N+](=O)[O-])c1)ON1C(=O)CCC1=O	64633480	ZGRJDGSLCNYUDZ-UHFFFAOYSA-N	420.115	1.055	30	1	HDEF	in-vitro
O=C(c1cnccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95797093	VCUIMTGMOAETOU-JAXLGGSGSA-N	402.454	1.049	30	1	HDEF	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	95898557	QGQQBUILFZGYME-QHERXFFYSA-N	415.490	1.822	30	1	HDEF	
CC(=O)OC/C=C(\C)C(=O)O[C@@H]1C(=O)C(COC(C)=O)=C[C@@H](OC(C)=O)[C@H]1C(C)C	238776215	SVLRTDXESNSEIT-RLLBJQCESA-N	424.446	1.684	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@@H](OC(=O)C(C)=CCO)[C@@H]12	2356546350	INXZZSZBRLXKNT-WTGUMLROSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@@](C)(OC(C)=O)C(=O)C=C[C@@H](C)[C@H]2O	2356592877	NROPEXBVWKMTHZ-JIDSWIPGSA-N	420.458	1.810	30	1	HDEF	
CCOC(=O)CCN(CC1CC1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1	27204510	GQJHNLAPADDXSE-UHFFFAOYSA-N	420.510	1.774	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@@]2(O)[C@@](C)(O1)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	103952526	OHCQJHSOBUTRHG-WJQAGSPMSA-N	410.507	1.520	30	1	HDEF	
CN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N	28254157	KGKAGNZVPHWNBZ-CEXWTWQISA-N	415.538	1.189	30	1	HDEF	
C[C@H]1C(=N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)[C@@H](C)C1=O	100789885	MYDJXKAXPUCKDZ-HPPUXFPRSA-N	414.447	1.489	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@H](O)[C@]31CO1	238775169	XUTVYBGHJNBZLU-MOKFWHHHSA-N	420.458	1.744	30	1	HDEF	
COCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@@H]23)cc1	95795319	KDYLLPKCSGYBGM-QNWVGRARSA-N	410.514	1.762	30	1	HDEF	
C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C\C[C@@H]3O[C@]3(COC(=O)CC(C)C)[C@H](O)C[C@H]12	145710404	ALKJEOWDCFQCTJ-DGRDYZOHSA-N	422.474	1.845	30	1	HDEF	biogenic
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(C=O)on1	215749955	BRBXESAAAUDGPO-HXUWFJFHSA-N	410.361	1.240	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(OC(C)=O)[C@@H]2OC(=O)[C@@](C)(O)[C@@H]12	2356462107	GUJOYTGKGUVISW-NKZSYWOGSA-N	418.442	1.708	30	1	HDEF	
CO[C@@H]1[C@H](OC(=O)C=C[C@H](O)[C@H](C)O)CC[C@]2(CO2)[C@@H]1[C@]1(C)O[C@H]1CC=C(C)C	2356613531	PBVLBMJXKARLBU-BQMNZTCBSA-N	410.507	1.904	30	1	HDEF	
CC(=O)C1=C(O)[C@H](N)[C@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@@]2(O)C1=O	11616886	IRCLZBUBOWPFCH-JJJFATQHSA-N	411.410	1.265	30	1	HDEF	biogenic
Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	586947184	YGOSKDJOGHBSRX-GFCCVEGCSA-N	423.458	1.529	30	1	HDEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1CN(C)C	27107195	MCCFUDAOIAHKKV-NBRNMXKUSA-N	417.441	1.569	30	1	HDEF	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@@H](C=O)Cc2ccccc2)cc1	36287384	MGSUQMDEOVWSSY-YLJYHZDGSA-N	416.499	1.775	30	1	HDEF	
CC(C)NC(=O)c1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N	38145051	COOCCMZGCSDHLF-UHFFFAOYSA-N	415.475	1.007	30	1	HDEF	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	195307585	URGUBECARCAPRI-IUHRXEHFSA-N	417.458	1.513	30	1	HDEF	
CNC(=O)C[C@H]1COc2cc(C#N)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2	1857583743	BQUVGFBXPQYTCL-AWEZNQCLSA-N	406.398	1.433	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(=CCO)COC(C)=O)[C@H]12	2356516200	OWLQZICLPSGTPU-WCIQWLHISA-N	420.458	1.525	30	1	HDEF	
O=C(/C=C/c1cccc(NC(=O)Nc2ccccc2)c1)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	299829466	KTXZFZDHVKUINN-UPLSYIHXSA-N	412.442	1.785	30	1	HDEF	
COC1=C[C@H]2[C@H]3Cc4ccc(OC)c(OS(=O)(=O)O)c4[C@@]2(CCN3C)CC1=O	2356698558	BQYVPIDNDOXCLZ-QUJCMNEKSA-N	409.460	1.494	30	1	HDEF	
COc1ccc(CN(c2ccc(C#N)cc2)n2cnnc2)cc1OS(N)(=O)=O	28701928	GTZUPBJZUMOMPV-UHFFFAOYSA-N	400.420	1.211	30	1	HDEF	
Cc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)ccc2c1O/C(=C\c1ccc(O)cc1)C2=O	59774714	QAHBZNNBXKMITG-JZSIADBTSA-N	414.410	1.523	30	1	HDEF	
CC(=O)N1CCN(C(=O)c2cnc(N3CCCC3)nc2-c2ccc(C#N)cc2)CC1	82159567	GSUAAHRBLHDISV-UHFFFAOYSA-N	404.474	1.920	30	1	HDEF	
COC(=O)c1nnn([C@H]2COC3=C(Cl)C(=O)C(=O)c4cccc2c43)c1C(=O)OC	96934567	UFXXCUQHAQVYMM-VIFPVBQESA-N	417.761	1.144	30	1	HDEF	
C[C@H]1CN(C(=O)CC#N)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(F)nc3)cc12	261170037	SSVAKYANEZCRLP-BLLLJJGKSA-N	421.436	1.807	30	1	HDEF	
CC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@@H](C)C(=O)C=C[C@]12C	2356381811	AFOJSGQJHJLSLV-QLDDPYHBSA-N	404.459	1.870	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@H]([C@H](O)[C@H]3O[C@]32C)[C@@H]1C	2356712849	PPAGWZPNZAEPAJ-YPIWBGQDSA-N	419.474	1.304	30	1	HDEF	
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	7998563	NZSHQNUZJOFWFT-BOXUHVKZSA-N	414.502	1.968	30	1	HDEF	
CC(C)C[C@H](NC(=O)OCCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O	95598126	YPLAIXQUFBUWEU-FHWLQOOXSA-N	417.506	1.580	30	1	HDEF	
CCCN(C)C[C@H]1Oc2ncc(C#CCOC)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95715647	YUSZPIWIVHBCAW-FUHIMQAGSA-N	403.523	1.641	30	1	HDEF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](OC(C)=O)[C@]21CO1	238733567	ASFJLXDTSOQTGS-LHPNVNLSSA-N	404.415	1.082	30	1	HDEF	
O=S1CC(N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)C1	1911586252	ISGARSAEPGCOHC-UHFFFAOYSA-N	404.221	1.184	30	1	HDEF	
N#Cc1c(-c2ccco2)c2c(n([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	17252289	RXCLXNSXZYZMNY-IQRFUGTFSA-N	418.471	1.200	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	34171862	QGXSKKOWDFZPIV-URFUURLCSA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(CO)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12	2356572609	GUVXVIGSSHXLHI-UAFMIMERSA-N	420.458	1.525	30	1	HDEF	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1CN	27109098	CBVCDISSDBUUBF-NOLAOJQXSA-N	406.389	1.710	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	33988396	OHCQJHSOBUTRHG-PEDFYBSMSA-N	410.507	1.520	30	1	HDEF	
CC[C@H]1[C@H]2[C@@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@@]23O)O[C@]12C=C(C)C(=O)O2	40414428	IBSIXTBWRINYOT-AHIFVVERSA-N	417.458	1.430	30	1	HDEF	biogenic,in-vitro
COC(=O)c1cccc(N2C[C@]23C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)c1	72142883	WXLJJQKHFVIOHA-GOGLVOPHSA-N	411.454	1.880	30	1	HDEF	
CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@@H](N)CCCN=C(N)N	169302229	BIHZDNTYLFSMCY-UYZIEWPDSA-N	401.555	1.604	30	1	HDEF	
N#CC1(C(=O)N2C[C@@H]3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)[C@H]3C2)CC1	208207940	NDMMXUDYKKQNKW-WRSAYESZSA-N	420.435	1.727	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O1)[C@](C)(O)[C@@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	238787950	GIILMYMPOMMNMF-KGGHGJDLSA-N	410.507	1.520	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@@]1(C)[C@@H]2[C@@]2(CC[C@H]1OC(=O)C(C)=CCOC(C)=O)CO2	2356473203	XEBIHJVLTHUZQM-MRVUZGHDSA-N	420.458	1.455	30	1	HDEF	
O=C1c2cccc3c2[C@@]2(Oc4ccc(O)c5c4[C@@](O3)(O2)[C@@H]2O[C@@H]2[C@@H]5O)[C@H]2CCC[C@@]12O	2356646771	PGWYTUHCGYSVOJ-XSCJZHAQSA-N	422.389	1.741	30	1	HDEF	
CC1=C[C@H](O)[C@H]2/C=C/CC[C@H]3O[C@@]3(C)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]13	35270715	ZVOOXIHXOLLLNG-BAAKQOSNSA-N	403.519	1.898	30	1	HDEF	
C[C@@H](O)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccncc4)CCCCN3[C@H]2CO)cc1	95875021	XLQHVCDYKWBXSI-LKDDOFHYSA-N	419.525	1.879	30	1	HDEF	
COc1ccc2c(c1)/C(=N/n1cc(O)n(CCCN3CCN(C)CC3)c1=O)CCO2	169721352	LAKAUYDBSZPPPF-RELWKKBWSA-N	415.494	1.036	30	1	HDEF	
C/C=C(/C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@@H]3OC(=O)[C@@]1(C)[C@@H]32	238732437	UFJYTRFGWIFIBR-MXRLXUHPSA-N	418.442	1.723	30	1	HDEF	
C=C1CCC=C(C(=O)OC)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1O	2356415191	CBCGQGLQQYMVAZ-UYTYNIKBSA-N	406.431	1.133	30	1	HDEF	
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)O[C@@H]2C[C@H](O)C(C)(C)[C@@H]4[C@H](O)OC[C@]432)[C@@H]1OC(C)=O	2356458954	XCEZBWBWHUZDOU-AVRBEALUSA-N	406.475	1.558	30	1	HDEF	
C[C@@]12[C@H](C3=CC(=O)OC3)CC[C@]1(O)[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C=O)[C@H]1C[C@H]2O	2356504001	BRJDKRTYDQZTAY-JEJPMVBSSA-N	404.503	1.754	30	1	HDEF	
O=C1c2cccc3c2[C@@]2(Oc4ccc(O)c5c4[C@@](O3)(O2)[C@@H]2O[C@@H]2[C@@H]5O)[C@@H]2CCC[C@]12O	2356646768	PGWYTUHCGYSVOJ-HPFUTVMSSA-N	422.389	1.741	30	1	HDEF	
CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@]1(C)N	101878959	VRTFQDPISWTPJK-CSMVZQPBSA-N	403.414	1.499	30	1	HDEF	
CCOC(=O)CC/N=C\c1c(O)nc(=O)n(-c2ccc(Br)cc2)c1O	1779667082	QZIFYPZMUHFBDT-NVMNQCDNSA-N	410.224	1.778	30	1	HDEF	
C#Cc1cn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857564879	NJWHFGKLLBVQAN-PPLBCVRQSA-N	400.822	1.001	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(C)=C1C(=O)C=C(COC(=O)Cc3ccc(O)cc3)[C@H]12	2356448141	QCDLLIUTDGNCPO-ZIPUMODLSA-N	410.422	1.782	30	1	HDEF	
C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	2356504000	BRJDKRTYDQZTAY-HGSYIYTCSA-N	404.503	1.754	30	1	HDEF	
C[C@@H]1C(=O)NC2=CC(=O)C=C(C2=O)[C@H](Nc2ccccc2C(=O)O)CC=CC=C[C@@H]1O	2356840326	MPVQPROGFMSZBU-VIZZQPHQSA-N	422.437	1.757	30	1	HDEF	
CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1N	26377155	PJFOSVBKBSSZSM-BVBWIXSXSA-N	407.377	1.045	30	1	HDEF	
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](C)C(=O)NO)n1	28460973	LZYLXYWFVZGCLR-NSHDSACASA-N	401.419	1.755	30	1	HDEF	
CCO/N=C1\C[C@@H](N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	66102318	BFEFHAHFFFXJIT-NHXKJMIOSA-N	403.414	1.499	30	1	HDEF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)c1	4548082	YNUKZTDZAKYMKC-PKOBYXMFSA-N	409.446	1.315	30	1	HDEF	
NC(N)=NC(=O)c1ccc(N2CCC[C@@H](NC(=O)c3ccc[nH]3)C2)c(C(F)(F)F)c1	95552664	CETAOJVLFMUWJB-GFCCVEGCSA-N	422.411	1.846	30	1	HDEF	
C[C@@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	95875017	XLQHVCDYKWBXSI-IBURTVSXSA-N	419.525	1.879	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	299844278	FGHHYGLRTWXEOP-DYLKXDIGSA-N	420.458	1.762	30	1	HDEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)C(C)C	3812210	MQOPTJYOSJSPJX-OKZBNKHCSA-N	407.580	1.945	30	1	HDEF	
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@@H]2OC2(C)C)[C@H](C[C@@H](O)C(C)(C)O)C1=O	100772730	ZBRPCUWVJNPMIY-NCSQUDOFSA-N	412.479	1.002	30	1	HDEF	endogenous,in-man
CN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C[C@@H]2C1=O	1857654354	JMZQHYDZZKGGMJ-LJQANCHMSA-N	418.453	1.534	30	1	HDEF	
CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2/C1=N\Cc1ccccc1	104188693	WLAJSCPDQMFSDE-QDYOGBJSSA-N	412.490	1.115	30	3	HDEF	
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN	27182224	MWCWPTPJEIVXPL-KLRIFPEDSA-N	403.414	1.356	30	1	HDEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95797674	LLBKVUVZWMEGRS-SGIRGMQISA-N	415.493	1.583	30	1	HDEF	
C=C1C[C@@H](O)[C@H]2[C@@H]([C@H]3C(COC(C)=O)=CO[C@H](OC(C)=O)[C@@H]13)[C@]2(C)COC(C)=O	238775146	FOECWOWXOWQSLT-GTNVEZLYSA-N	408.447	1.721	30	1	HDEF	
CC(=C[C@](C)(O)[C@@H](C)O)C=C(C)C(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	2356446158	ZUJZBVBMOHTTMG-UVQUFPMPSA-N	401.459	1.839	30	1	HDEF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO	2356571642	XMEGXHDYCSUOJC-DYOAIXABSA-N	424.534	1.981	30	1	HDEF	
COc1cccc(C(=O)N[C@@H](CS(=O)(=O)Cc2ccccc2)C(=O)NCC#N)c1	82065683	VAKFKFNVIQETJV-SFHVURJKSA-N	415.471	1.048	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO	95795493	JSCPLXPGRJXWAZ-FUPPJEDESA-N	424.522	1.211	30	1	HDEF	
N#Cc1cc2cnn(-c3cc(NC4COC4)c(C(=O)NCCC4CC4)cn3)c2nc1N	1772646409	JYKLLLXAAPTLND-UHFFFAOYSA-N	418.461	1.610	30	1	HDEF	
C=CCN1C(=O)[C@]2(c3ccccc31)[C@H](C(=O)c1ccccc1)C(=O)C(=O)N2CCOC	100292354	FQOXKKRGZJOOJR-DVECYGJZSA-N	418.449	1.971	30	1	HDEF	
C=C1[C@H]2CC[C@H]3[C@@]45CO[C@@H](O)[C@H]4C(C)(C)[C@@H](O)C[C@H]5OC(=O)[C@@]3(C2)[C@@H]1OC(C)=O	2356458959	XCEZBWBWHUZDOU-UKDOSZSVSA-N	406.475	1.558	30	1	HDEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2cnc3ccccc3n2)CC1	95592440	KFVPRQYKGOWDER-QBTDHISASA-N	404.474	1.322	30	1	HDEF	
CCCN(C)C[C@H]1Oc2ncc(C#CCOC)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95715646	YUSZPIWIVHBCAW-MBOZVWFJSA-N	403.523	1.641	30	1	HDEF	
CCCC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(cc4cccc(O)c4c3O)C[C@H]2[C@H](O)C1=O	13380301	MEQAURSZQFPCKG-PABBHPJBSA-N	412.394	1.462	30	1	HDEF	
O=C1C(C2=N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)=C(O)c2ccccc21	18143647	OUOKVJSVEGTKTA-ZQIUZPCESA-N	402.362	1.866	30	1	HDEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ncc(C#Cc3cccnc3)cc2C1=O	95712438	CDFLZEIXHHMZCJ-WWMYMODYSA-N	408.502	1.658	30	1	HDEF	
O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)N1CCCC1	114996244	NOUZHOVZVQEFTM-IBGZPJMESA-N	419.503	1.514	30	1	HDEF	
Cc1c(C(=O)N2CCC([C@H](C#N)CCF)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857579196	YSUPGYWDVYJERL-HNNXBMFYSA-N	411.441	1.868	30	1	HDEF	
C=C[C@](C)(O)C[C@@H](C=C(C)CCC=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356389675	DBRKOXMXUVNKPH-MIDILNBFSA-N	400.512	1.191	30	1	HDEF	
CC(=O)SC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	27087047	YETFNSJPTTYKAT-IKGGRYGDSA-N	423.535	1.263	30	1	HDEF	
N#Cc1nc(CC[C@H](c2nc(C#N)c(N)o2)N2C(=O)c3ccccc3C2=O)oc1N	31871510	LOXUYMJPHFXZRY-CYBMUJFWSA-N	403.358	1.540	30	1	HDEF	
C=C[C@](C)(CC/C=C(\C)[C@@H](O)CC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	35271457	HNWGKCAQMUZXDX-NUQPGOBVSA-N	400.512	1.191	30	1	HDEF	
N/C(=N\O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1	38497497	LLSIOEGBVBQMDY-UHFFFAOYSA-N	403.406	1.653	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(/C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@@H]12	105223920	UZTYOOVAPGOQDZ-NLAOUIRXSA-N	420.458	1.762	30	1	HDEF	
NC(N)=NCCC[C@H](C=O)NC(=O)[C@H]1CCCN1C(=O)CCCC1CCCCC1	139854918	LJJOQFAFSFYFPR-QZTJIDSGSA-N	407.559	1.465	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](O)C=C(C)C[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12	2356455240	LKSXRVKBBFPGKP-IVDHNXQLSA-N	420.458	1.524	30	1	HDEF	
CCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	14963883	HTBGORAUJWANQC-ZSKVKKPNSA-N	407.471	1.322	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	205575135	INXZZSZBRLXKNT-RXVLHUGDSA-N	420.458	1.525	30	1	HDEF	
CC(=O)O[C@H]1C2=C(C(=O)[C@]3(C)C(=O)C[C@](C)(O)[C@H]23)[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O	238737313	YIPCVFIBEWISGO-CHKDSREVSA-N	416.470	1.895	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(COC(=O)Cc4ccc(O)cc4)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12	238749467	QCDLLIUTDGNCPO-ZJQURUERSA-N	410.422	1.782	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@H]12)O3	2356461469	HLEQIALHIWJEKM-SHTNYLHPSA-N	408.447	1.167	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@H](OC(=O)C(=CC)CO)[C@H]12	2356747730	SKJJPOYYPMEUNU-YSTOQKLRSA-N	420.458	1.525	30	1	HDEF	
CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(N(C)C)cc1	28865116	BXSPGECKGKAUCR-GOSISDBHSA-N	406.508	1.869	30	1	HDEF	
N/C(=N\O)c1c(Cl)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12	49021137	INHHFVHTXSGRGK-PYUPQCDSSA-N	410.641	1.308	30	1	HDEF	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@H]23)cc1	95875015	XLQHVCDYKWBXSI-WJXFIBLPSA-N	419.525	1.879	30	1	HDEF	
CS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCOCC3)cc2C(N)=O)cc1	204970915	QQRVLNOTCDSHLS-UHFFFAOYSA-N	403.464	1.548	30	1	HDEF	
C/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)[C@@H]1C(=O)N[C@@]2(O)CCO[C@@H]12)C(=O)OC	238762615	XJKYTYUOGYTPSB-ZFYXYVEYSA-N	401.459	1.903	30	1	HDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@H]1C[C@@](C)(OC(C)=O)[C@H]2[C@]12CCCC(C)(C)[C@@H]1[C@@H](O)[C@@]3(O)OC2	238775821	QJZVMTCAPKYCHJ-XISYAJHPSA-N	420.502	1.337	30	1	HDEF	
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	254047069	JSVOXPWUQZGBSV-FNADFNBSSA-N	424.497	1.726	30	1	HDEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	587761949	RNLARFAEHBPBJY-PWVDTXNTSA-N	412.259	1.128	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356519912	SLVGRMVYTQSPOA-GVTKBDJSSA-N	414.882	1.467	30	1	HDEF	
O=C(O)OC[C@@H]1C=C(F)C(=O)[C@H](Cn2ccc(NC(=O)c3ccccc3)nc2=O)O1	28641570	KJAIFHGGAZWPLQ-JSGCOSHPSA-N	417.349	1.380	30	1	HDEF	
CCc1ncnc(-c2ccc(C(=O)N3C[C@H](O)CO3)cc2)c1C#Cc1ccc(N)nc1	148277462	VKNCHRHOXLHESX-SFHVURJKSA-N	415.453	1.831	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc3c(ncn3C)c2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	169332980	MUNVTEPUQYCYQU-TYZIHJBKSA-N	400.431	1.724	30	1	HDEF	
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@]1(C)N	473167254	GZJNVYPSFHBOLU-QCCOOSMJSA-N	421.404	1.447	30	1	HDEF	
CC(C)(O)CCNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NC1COC1	1772619640	YXXQOSPDXBXADA-UHFFFAOYSA-N	421.461	1.389	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(O)[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@@H]12	2356394593	DOLGSWNTGPHAQN-NKZSYWOGSA-N	418.442	1.708	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H](O)C(CO)=C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356544672	YFZOFRUGGINRJU-UTBUEMAESA-N	420.458	1.524	30	1	HDEF	
CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@H]2C[C@@H]1C(=COC)C(=O)CO	2356587841	ZKHAJCMSUJTTGZ-NRLRZVTCSA-N	400.475	1.794	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)=CC)C[C@@](C)(OC(C)=O)C(=O)C=C[C@@H](C)[C@H]2O	2356592878	NROPEXBVWKMTHZ-JVZICFAOSA-N	420.458	1.810	30	1	HDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](OC(C)=O)[C@@H](O)C[C@@H]1OC(C)=O	2356792881	GXGMSNSIRDXUBJ-PXQJOHHUSA-N	410.463	1.680	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@H](O)[C@@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	5341519	COBQTOZVOKAIHU-LXEPOLQVSA-N	418.442	1.231	30	1	HDEF	
N#Cc1ccccc1OC[C@H](O)CNCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1	27103505	PTBUQKNSWAAGBF-GOSISDBHSA-N	421.457	1.140	30	1	HDEF	
C#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(Br)c2)n(C)c1=O	103251257	QCNBBPGRAQMBJB-UHFFFAOYSA-N	414.263	1.834	30	1	HDEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@]1(C)N	473147462	FNNIOHJWVXDONZ-OUYCJUQHSA-N	407.377	1.057	30	1	HDEF	
CCOC(=O)c1nn(C(=O)c2nn(CC)cc2Br)c(OCC)c1C#N	587876581	RMRZLMUWPIZDCE-UHFFFAOYSA-N	410.228	1.998	30	1	HDEF	
CC(C)(O)CCCCC(=O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO	14612893	MNQGARVVYWAUOX-SFHVURJKSA-N	402.532	1.724	30	1	HDEF	biogenic
CCCn1nc(N[C@@H]2c3cc(C#N)ccc3OC(COC)(COC)[C@H]2O)ccc1=O	27211661	PDDGHRKFSAXQDK-UXHICEINSA-N	414.462	1.463	30	1	HDEF	
CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(C#Cc3cc[nH]c(=O)c3)n2)cc1	203853467	NNQPHDJUWFXIRH-UHFFFAOYSA-N	421.482	1.597	30	1	HDEF	
C[C@@H](O)Cc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1	219324873	CMGDKMRQSURTJI-YDYQUNTCSA-N	412.469	1.021	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2O[C@]23C[C@]2(O)OC(=O)C(C)=C2[C@H](OC(C)=O)[C@]3(C)[C@@H]1C	2356504406	PWJUIFHLEYIAEJ-WJRHMWHCSA-N	420.458	1.945	30	1	HDEF	
CN1C(=O)CN(CCC(=O)O)C(=O)c2cc(C#Cc3ccc(C(=N)N)cc3)ccc21	1541370	ZGISQAAIGWPLSR-UHFFFAOYSA-N	404.426	1.264	30	1	HDEF	
C=C[C@@]1(C)C[C@H](O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	40421433	VEIWENYQIDHOIY-GFJDSEGRSA-N	412.523	1.312	30	1	HDEF	
O=[N+]([O-])c1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)o1	1911583134	VBCNCXOMEKMGFH-XDHOZWIPSA-N	410.394	1.821	30	1	HDEF	
CCCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN	27191670	QHQXWCQZVJWOMX-NBSCSRKSSA-N	417.441	1.746	30	1	HDEF	
C=CCNC(=O)[C@@H](N(CCCN1CCOCC1)C(=O)c1cccnc1)C(F)(F)F	28953137	HGEIFOMMTBNMLG-MRXNPFEDSA-N	414.428	1.479	30	1	HDEF	
NS(=O)(=O)c1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(F)cc4c32)nc1	70460256	CUQWUCULNRRVSG-YDZHTSKRSA-N	402.411	1.299	30	1	HDEF	
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC[C@]1(C)N	71282240	SRKIZMCKESKMID-UDIPQKBFSA-N	417.441	1.889	30	1	HDEF	
C=C/C1=C\[C@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	238780066	LIEIOJNANXUNDT-QASCVIOZSA-N	405.447	1.356	30	1	HDEF	
CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NO)cc1	13863166	BIQVCMPTCWVLRY-LBPRGKRZSA-N	421.431	1.882	30	1	HDEF	
CS(=O)(=O)Nc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1	29040186	SCUINSOZTKPDBY-UHFFFAOYSA-N	411.487	1.994	30	1	HDEF	
C/C=C(\C=C(C)\C=C\C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)OC	40771761	OHWILISHWFHITP-AZIJUPOCSA-N	417.458	1.018	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	238747194	RDZDKJXIRQNZFT-WNBJFWHJSA-N	420.458	1.764	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(O)=CCO)CC(=C)[C@H]1[C@H]2C(C)=C[C@@H]1OC(C)=O	2356530869	LTWOMFGDBYVFDQ-IDOBQSHNSA-N	404.415	1.514	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	5492630	YZCAXCLLBWHFLS-PVVBKTSNSA-N	422.474	1.603	30	1	HDEF	
CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(C#Cc2ccc(Cl)cc2)cc1	29128307	MTGNXLIVWGHNAC-KRWDZBQOSA-N	408.863	1.372	30	1	HDEF	
N#Cc1cccc(/C=C/c2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1	68198891	STRXWVUOPFNAGN-MDNUZETRSA-N	401.854	1.269	30	1	HDEF	
CC(C)CS(=O)(=O)C[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)NCC#N	95572966	COHDBAOKWSPGSL-CQSZACIVSA-N	407.517	1.710	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)CO[C@](C)([C@H](C)O)[C@@H]1OC(C)=O	2356287654	NCAKRLCHHKDUKE-IMQJNAHMSA-N	408.447	1.620	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(CO)=C(Cl)C(=O)C3=C(C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356722963	UYQGWIPKURAUPZ-WAWQUYLISA-N	408.834	1.337	30	1	HDEF	
C=C1CC[C@@H]2[C@](C)(COC(=O)C(=O)O)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1C(=O)OC[C@@H]1O	2356836543	LBWGMBCRIXRVEF-RSNQWFNOSA-N	422.474	1.598	30	1	HDEF	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(/C=C3\NC(=O)N(C)C3=O)cc2)cc1	1649588	SVOIJGOIZUSFFW-XAJBPTSZSA-N	414.443	1.530	30	1	HDEF	
C#CCN1C(=O)CC[C@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@@H]2N(C)c1ccccc13	72135859	OCAUTPGIMYHCES-PGRDOPGGSA-N	407.426	1.011	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1	95795382	QFMSRDLSQPPWMX-TZBSWOFLSA-N	418.493	1.425	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H](OC(C)=O)C/C=C(/C)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	100267449	CGIBKCUDPWLIEI-GLSAKTIBSA-N	420.458	1.525	30	1	HDEF	
C=C[C@H](C=Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccc(O)cc1	2356402272	CUHXHQAEPUNRAQ-CIKIIZDISA-N	414.454	1.554	30	1	HDEF	
CCC=C(C)[C@H](O)[C@H](C)C=CC=C[C@H](O)C[C@H](O)CC1=C(C)C(=O)[C@@](O)([C@H](C)O)O1	2356853883	RKGIVDSECAAVSG-CTORTKCJSA-N	424.534	1.897	30	1	HDEF	
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@@H]23	13585393	UNFGCPCUYMXWDG-NRPOSBSASA-N	420.458	1.803	30	1	HDEF	in-vivo
CCc1c2c(nc3cnc(C#N)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	13740828	YHFOIKXOOLBZHV-QFIPXVFZSA-N	402.410	1.909	30	1	HDEF	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1CN	27108033	BJMCACKEORBTAQ-VHAAKXEISA-N	418.425	1.580	30	1	HDEF	
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC[C@@H]1NC	28708569	IFZGDCLRKBGXGN-HXNWEGJNSA-N	417.441	1.759	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(COC(C=CC(=O)O)=C2)C(=O)[C@]1(C)O	2356334544	JIHUSDLTKANHNQ-IIBYNOLFSA-N	416.382	1.507	30	1	HDEF	
CC=C(C=C(C)C=CC=CC=C(C)C(=O)[C@@H]1C(=O)N[C@@]2(O)CCO[C@@H]12)C(=O)OC	2356672120	XJKYTYUOGYTPSB-LQBOVUBWSA-N	401.459	1.903	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1C2=COC(C=CCO)=CC2=CC(=O)[C@]1(C)O	2356751545	QKNQKIUAUKALFY-FPOVZHCZSA-N	400.383	1.538	30	1	HDEF	
COC(=O)CCC(=O)Nc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1	82061432	QZNWOCWMTUOWLC-INIZCTEOSA-N	402.451	1.363	30	1	HDEF	
C=CCc1cccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12	586940296	MICQIBXDSDLOFY-UHFFFAOYSA-N	409.471	1.758	30	1	HDEF	
CC(C=C[C@]1(O)C(C)=CC(=O)C[C@@]1(C)COC(=O)C[C@@](C)(O)CC(=O)O)=CC(=O)O	2356484765	HBBVFDNZOWNNLQ-ACRUOGEOSA-N	424.446	1.389	30	1	HDEF	
N#Cc1ccc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1=S	17260830	OOIZQMMAUYMGCV-UHDSXZAQSA-N	408.863	1.382	30	1	HDEF	
C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)/C=N/N	28635396	IGAVODHDYVBSNY-QGYBYMFISA-N	412.446	1.248	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)[C@@H](O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12	238758550	PGEROJAKJWOTSP-QPCJLBCUSA-N	420.458	1.762	30	1	HDEF	
C/C(=N\c1cccc2nc(N3CCN(C)CC3)c(N3CCN(C)CC3)nc12)N(C)C	53098726	MFRBIJQERFHNJK-HAVVHWLPSA-N	410.570	1.745	30	1	HDEF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2C[C@@H](O)[C@H](C#N)C2)CC1	117616049	JDJMAGGKGTYJPA-PNBKFKSVSA-N	418.523	1.099	30	1	HDEF	
N#CCCN(c1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)C1CCCC1	205045219	NTVYWJDIJVZXAT-GDNBJRDFSA-N	421.465	1.542	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@]2(C)[C@@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3[C@@]23OC(=O)C(COC)=C13	238779947	AEUZJLCKMSRIGV-ODPNLXIGSA-N	420.458	1.455	30	1	HDEF	
N#CC[C@@]1(c2cc3cccnc3s2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963200478	DRIGVXVFKZTKQE-VFCRVFHLSA-N	418.482	1.935	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)NCCN1CCOCC1)=CCC[C@@]1(C)O[C@@H]21	1857535977	SPZJKUBWCKFMLK-ZVVDCOBXSA-N	420.506	1.801	30	1	HDEF	
COC(=O)CNC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	2356484048	HOOJKJQZLZOKPI-OAQYLSRUSA-N	415.398	1.331	30	1	HDEF	
CSC[C@@H]1NC(=C2CC=CC2=O)[C@H]([C@@H](C)[C@@H]2C(=O)N(C)c3ccccc32)NC1=O	2356621887	UAPDNDKYPBHNQT-IHUDTTQWSA-N	411.527	1.985	30	1	HDEF	
C=C[C@@](C)(CC/C=C(\C)[C@@H](O)CC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	35271463	HNWGKCAQMUZXDX-QMMIAQEBSA-N	400.512	1.191	30	1	HDEF	
Cc1cc(C#N)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)n1	167222521	PNPFQZBTMZOMJV-HUUCEWRRSA-N	418.436	1.585	30	1	HDEF	
C=CCC1=C(O)C(=O)C2=C(C1=O)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)[C@@H](O)CC[C@]21C	238759633	XZHKSLJWBCMKCY-ALXQXQAHSA-N	404.459	1.933	30	1	HDEF	
O=C(NO)c1ccc(-c2cn([C@@H]3C[C@H](CO)N(CCc4ccccc4)C3)nn2)cc1	653919256	HIOYVHVFNZZQDH-WOJBJXKFSA-N	407.474	1.915	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(=CCO)COC(C)=O)[C@@H]12	2356516199	OWLQZICLPSGTPU-UAFMIMERSA-N	420.458	1.525	30	1	HDEF	
C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)ccc(C3=CC[C@H](O)[C@@H](C)O3)c1C2=O	2356796289	NBYDPDSCCMCUBB-BLWOXTSRSA-N	412.394	1.681	30	1	HDEF	
COC(=O)/C=c1\s/c(=C(C#N)\C(O)=N\Cc2ccco2)n(-c2ccccc2)c1=O	13115814	SGKQXRXCSRWKCS-DVYNXQHUSA-N	409.423	1.276	30	1	HDEF	
CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NO)cc1	13840093	UAZNQIMPXZDEFV-LBPRGKRZSA-N	421.431	1.882	30	1	HDEF	
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1	27310569	FWOWEGODOUCDGO-QPJQQBGISA-N	401.448	1.663	30	1	HDEF	
COCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(C#N)cc1	82217248	PGGRIRUEIFPZFA-UHFFFAOYSA-N	408.462	1.060	30	1	HDEF	
N#Cc1ccc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1=S	254224413	OOIZQMMAUYMGCV-ZHCJQAHYSA-N	408.863	1.382	30	1	HDEF	
C[C@@]12[C@H](C3=CC(=O)OC3)CC[C@]1(O)[C@@H]1CC[C@@]3(O)CCCC[C@]3(C=O)[C@H]1C[C@H]2O	2356339431	MCVOHUJEDFIRQZ-YXKQBRRISA-N	404.503	1.898	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)C(=O)O[C@H](C)[C@](C)(O)[C@@H]1OC(C)=O	2356744049	YKOIYJGATBCXHF-NLITUVNOSA-N	422.430	1.146	30	1	HDEF	
Cc1ccc(S(=O)(=O)Oc2cccc3c2C(=O)C(N2CC2)=C(N2CC2)C3=O)cc1	29247428	GPDLMPDESCMTMK-UHFFFAOYSA-N	410.451	1.985	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(OC)CC[C@@](C)(/C=C3/OC(=O)C(COC)=C31)O2	238741017	DDXJDWSBLGDVFX-NFJXKXBBSA-N	408.447	1.925	30	1	HDEF	
N#Cc1nc2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc-2[nH]c1C#N	586947083	RXGCISKKZXICCT-GFCCVEGCSA-N	409.431	1.172	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]3C(COC(C)=O)=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)CC[C@H]12	2356482142	GTYQNTOYAREYPG-SSMAHJEJSA-N	406.431	1.867	30	1	HDEF	
CC(C)[C@H](CC(=O)N1CCC[C@@H](Oc2ccccc2)C1)C(=O)N[C@H](C=O)CC(=O)O	58582897	QHPJLPSKZQMNHC-UHOSZYNNSA-N	418.490	1.877	30	1	HDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(=O)NC4CC4)cc3)C[C@@H]21	101180568	RJBQZELNMCCKGD-DSJBJITLSA-N	411.481	1.066	30	1	HDEF	
CC#CC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	103148856	DNHKLSOWBRIZHT-VESOFAMCSA-N	414.498	1.389	30	1	HDEF	
Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2C#N)n(C)c1=O	43207163	XCTNLNITUUOHNO-JOCHJYFZSA-N	424.480	1.415	30	1	HDEF	
CCO/N=C1\C[C@@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1	66075519	CNFRDSQEJFYIGU-RCAFBIDQSA-N	418.425	1.722	30	1	HDEF	
CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O	95598160	CZMUQIYXGOYLKC-SZMVWBNQSA-N	421.469	1.677	30	1	HDEF	
C=CC(C)(C)[C@@]12C[C@]3(O)C(=O)N/C(=C\c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12	238769674	KZSZQDUCTFQAES-LLYJTOGPSA-N	405.458	1.703	30	1	HDEF	
C[C@]12CC[C@H]3[C@@](O)(CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	2356417909	QEEDOPNTJTXXMG-WFZHMHSVSA-N	420.502	1.013	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](O)C=C(C)C[C@H](OC(=O)C(=CC)COC(C)=O)[C@H]12	2356455241	LKSXRVKBBFPGKP-RMMWZPCPSA-N	420.458	1.524	30	1	HDEF	
COc1ccc(S(=O)(=O)N(C)c2c(Cn3ccnc3)cccc2C(=O)NO)cc1	26748275	AJXYMDJBIXFLCO-UHFFFAOYSA-N	416.459	1.884	30	1	HDEF	
CC(=C[C@](C)(O)[C@H](C)O)C=C(C)C(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	2356446155	ZUJZBVBMOHTTMG-JKXTWKSPSA-N	401.459	1.839	30	1	HDEF	
COCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1	27194567	FNMIWSGJIOIANM-UHFFFAOYSA-N	404.467	1.851	30	1	HDEF	
O=C(CCCCCNC(=O)NC(=O)c1ccc(I)cc1)NO	49035231	FWBKUFKXMVZPTG-UHFFFAOYSA-N	419.219	1.796	30	1	HDEF	
COc1cccc2c1N1C(=O)C[C@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@@H]5[C@@H]3[C@H]14	238743103	IFOYLWILHMGLMS-BFRQYSRCSA-N	410.470	1.129	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@@H]1O[C@@H]4OC[C@]5([C@H](CC[C@@](C)(COC(C)=O)[C@@H]45)OC2=O)[C@H]13	238777336	CYAORDQHZAHYIE-FCUYKMQESA-N	402.443	1.784	30	1	HDEF	
CC=CC=CC(O)=C1C(=O)C(C)=C(O)[C@]2(C)OC(=O)[C@@](C)(NC(=O)C=CC(=O)O)[C@@H]12	2356603074	WVVJWXDENDJFEC-JRGCBEDISA-N	417.414	1.793	30	1	HDEF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)c1	4548079	YNUKZTDZAKYMKC-IEBWSBKVSA-N	409.446	1.315	30	1	HDEF	
C=C(C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12)[C@@H](C)O	137763569	MEGAIYLFOJKEBX-SEOXUHDOSA-N	418.442	1.564	30	1	HDEF	
CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@H]1CN	217110272	BAAWPQURTJMLPF-VTUDOQLASA-N	421.404	1.304	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(C)=O)C[C@@](C)(O)C=C2OC(=O)C(CO)=C21	2356402390	GDVYNDCBHXBMIJ-CMPZQBNXSA-N	406.431	1.627	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@]32C)[C@H]1C	2356555423	URGUBECARCAPRI-ZKZPYOMRSA-N	417.458	1.513	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)C(=O)CCC(C)(C)[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	27554280	KYKQKZPVGFJUKT-QIVLDXRCSA-N	408.491	1.728	30	1	HDEF	
COc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1	40866374	BEVVLZVLGYHKBQ-DKKFBQAASA-N	416.497	1.888	30	1	HDEF	
N#Cc1cccc(-n2cnn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)c1	72176572	AFHSVRQIICJULJ-HXUWFJFHSA-N	423.383	1.363	30	1	HDEF	
C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@H]23)cc1	95875012	XLQHVCDYKWBXSI-LWZKNFMGSA-N	419.525	1.879	30	1	HDEF	
CN(C)C(=O)[C@@H]1Cn2cc(C(N)=O)nc2-c2cc(C#CC3(O)CCCC3)ccc2O1	219489561	BPQZCVSJMFKHNL-SFHVURJKSA-N	408.458	1.155	30	1	HDEF	
C/C=C(/C=C(C)/C=C/C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@](O)(CCO)NC2=O)C(=O)OC	238732165	OHWILISHWFHITP-FHQJYIGUSA-N	417.458	1.018	30	1	HDEF	
CC(=O)OCC1=CO[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@@]23CO3)[C@]1(C)COC(C)=O	238735344	JHVOFEZRFCOCHL-ATWVFEABSA-N	408.447	1.963	30	1	HDEF	
C[C@@H]1C(=CC(=O)N(C)CCO)CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@](C)(C=O)[C@@H](O)CC[C@@]12C	2356380607	MBPDKKVYCDQLOL-LPVZSZODSA-N	407.551	1.773	30	1	HDEF	
CC(=O)[C@@H]1C[C@H](O)[C@]2(C)[C@]3(O)C(=O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC(=O)[C@]12C	2356817697	DMRGTRXELXADPE-BVMONPFTSA-N	418.530	1.985	30	1	HDEF	
O=C(CCCSC[C@H](NC(=O)c1ccco1)C(=O)NCc1ccccc1)NO	26752123	PWBCJDGHFWHXEB-HNNXBMFYSA-N	405.476	1.713	30	1	HDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)[C@@H]1CCSC1)C(C)(C)C	28767026	PQOSFDCYBJNHGK-APIJFGDWSA-N	401.573	1.800	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC(=O)[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356443907	CTGVQTRUFDLXDN-DAOUZZFVSA-N	420.458	1.954	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/COC(C)=O)C[C@]1(CO1)[C@@H]1[C@@H](O)C=C(C)[C@@H]12	238787727	COBQTOZVOKAIHU-LPHOAGHGSA-N	418.442	1.231	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)C(C)=C1[C@@H](O)C=C(C)[C@H]12	2356461069	UWYJPRJAPVFDDT-AQCUOXJUSA-N	418.442	1.372	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@](C)(O)[C@@H](C)OC(=O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356744052	YKOIYJGATBCXHF-SNJUKWDQSA-N	422.430	1.146	30	1	HDEF	
CC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCC[C@H]3CO)c(C#N)c21	33487584	BUDWWCFXAAVIMG-NSHDSACASA-N	409.494	1.705	30	3	HDEF	
C=CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C(\C#N)c1nnc2n1CCCCC2	12470252	MFDQMEXYSHRTRS-JWRHMULSSA-N	419.510	1.671	30	1	HDEF	
COc1cc2c(cc1OC)CN(C(=O)CCNCC(=O)N1CCC[C@H]1C#N)CC2	13679141	XDQQWXJAAYYRMM-KRWDZBQOSA-N	400.479	1.083	30	1	HDEF	
C[C@H](OCc1ccccc1)[C@@H](NS(C)(=O)=O)C(=O)N[C@H](C=O)Cc1ccccc1	13780263	FBLCORIGBOTKPH-FFZOFVMBSA-N	418.515	1.436	30	1	HDEF	
CC(C)(C)N/N=C(C(\O)=N\c1n[nH]c(=S)[nH]1)/[C@@H]1C(=O)Nc2ccccc2[S@]1=O	16957760	OXMMNWQZXAMBFO-GDSYYUOXSA-N	421.508	1.928	30	1	HDEF	
Cc1ccc(N2NC(=O)N[C@]3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1	40848337	DJMAZMQCAGJMQH-FQEVSTJZSA-N	406.423	1.770	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\CO)[C@H](OC(C)=O)C/C=C(/C)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	95786003	CGIBKCUDPWLIEI-YPQXKFFBSA-N	420.458	1.525	30	1	HDEF	
Cc1ncnc(-c2ccc(C(=O)N3C[C@@H](O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1	148874790	CAZSFPXTODYNIQ-MRXNPFEDSA-N	419.416	1.716	30	1	HDEF	
C[C@]12CC[C@H]3C(=CC[C@H]4C[C@@H](O)[C@H](O)C[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	255284694	YLOYXTXFQUNHHV-XWRSMLSYSA-N	402.487	1.674	30	1	HDEF	
O=C(NO)c1ccc(-c2cn([C@H]3C[C@@H](C(=O)O)N(Cc4ccccc4)C3)nn2)cc1	653919257	HRURVYQJHFUAIN-HKUYNNGSSA-N	407.430	1.964	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@H]12	2356429593	AYRJDRAUZQKPPW-RVPNRMHJSA-N	420.458	1.810	30	1	HDEF	
CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@H](O3)[C@](C)(O)C[C@H]2OC(=O)[C@@]2(C)CO2)OC1=O	2356432024	NNFGXXPKKNSTHK-GJPLELSBSA-N	422.430	1.080	30	1	HDEF	
CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)[C@]12O[C@@H]1[C@](O)(CCO)NC2=O)C(=O)O	2356696396	XHUWOZSYNQDIPZ-FCEUIQTBSA-N	417.458	1.320	30	1	HDEF	
O=C(NO)c1cnc(N2CCN([C@@H](/C=C/c3ccc(Cl)cc3)CO)CC2)nc1	45387573	MUIRESFGWICKLJ-ZVVFDCPKSA-N	403.870	1.445	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(C(=O)OC)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H]12	2356423585	GKZGEDREPNANQD-NPIHVYMDSA-N	410.463	1.295	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@@]1(C)O[C@H]1C(=O)CC(=C)[C@H]2OC(C)=O	2356685737	CMRWKFNKUIXEGC-XFDVGANFSA-N	418.442	1.971	30	1	HDEF	
CC[C@H](C=CC=CC=CC(=O)c1c(O)c(C2(O)CCC(O)CC2)cn(O)c1=O)CO	2356693083	WXLPIUFTKBWEGE-HOKUHMFPSA-N	419.474	1.784	30	1	HDEF	
O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3cccc(F)c3)cc2)CCOCC1	27073994	FWHAUZNOWRAZOA-UHFFFAOYSA-N	424.450	1.738	30	1	HDEF	
C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C/CC/C(CO)=C/[C@@H](OC(=O)[C@H](C)[C@H](C)O)[C@H]12	238738431	ZIBLLTNJLPGGIB-IWSIMPSASA-N	422.474	1.605	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@H]3[C@@](C)(O)C[C@@H](OC(=O)C(=CCO)COC(C)=O)[C@H]12	2356539059	ASIOTCDZQTZAME-WUOGMODZSA-N	420.458	1.215	30	1	HDEF	
C[C@H](CS)C(=O)N1C[C@@H](NC(=O)[C@H](CS)Cc2ccccc2)C[C@H]1C(=O)O	26578873	BVEZVWDJQNJONB-OEAJRASXSA-N	410.561	1.511	30	1	HDEF	
CCC=C[C@@H]1O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	2356609274	UCUHTBUWKCQZNJ-DWXUJZIOSA-N	413.426	1.048	30	1	HDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc(F)cc32)C1=O	13740598	BEOUZOQTTSXGRW-HZBHDWBUSA-N	410.357	1.244	30	1	HDEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	95590959	WPHIRNWHQYLGFP-XWSJACJDSA-N	402.520	1.069	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	95898579	OISGRMDYSXSLAB-NLCWTHGUSA-N	415.490	1.822	30	1	HDEF	
N#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1O[C@@H]1CCOC1	1772572026	JDSIDNMVOWOKBD-MRXNPFEDSA-N	423.429	1.805	30	1	HDEF	
C=C(C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21)[C@@H](O)COC(C)=O	2356535974	CWWRPXCOCWBKLA-ZGXWSNOMSA-N	420.458	1.525	30	1	HDEF	
C[C@@]1(CN)CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C/C1=N\OCF	73198855	RJKUFDOKWQLOAZ-IXOWOOARSA-N	403.414	1.514	30	1	HDEF	
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1	95560128	YIOKZYGRSNWOOM-UHFFFAOYSA-N	401.496	1.512	30	1	HDEF	
CC(=C[C@](C)(O)[C@H](C)O)C=C(C)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	2356383011	VZEQENBPVTXTLV-JKXTWKSPSA-N	401.459	1.839	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)[C@](O)(CO)[C@H](C)S)[C@H]12	2356597141	VLJMGJBBVNUYSJ-OEGABVSNSA-N	412.504	1.085	30	1	HDEF	
COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2	40424061	VVFOXBMFGUEEGE-RELWKKBWSA-N	415.494	1.084	30	1	HDEF	
CCC[C@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C([C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O)=CC3=O	238766138	SZBHSSGJBUMHOR-WDNLGCKUSA-N	416.426	1.411	30	1	HDEF	
CC(=O)N1CCN(c2cccc(-c3cc(C#N)c4c(N)ncnn34)c2)C(=O)C1(C)C	1772643294	MDKVYZZHQMKYIY-UHFFFAOYSA-N	403.446	1.824	30	1	HDEF	
CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]2(O)C[C@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@@]14O[C@]324	2356412325	NVEUGMGMNHXGNJ-ILOJKLRWSA-N	405.491	1.610	30	1	HDEF	
CC(=C[C@H](C)[C@@H](O)[C@@H](C)C(=O)O)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O	2356559537	JXBHTGKVYMFQBT-UISHXFLQSA-N	401.415	1.769	30	1	HDEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)[C@@H](O)C[C@@]43C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	2356592662	FJXWBXGFWCHFFE-ARQOOKJBSA-N	402.487	1.674	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(C[C@H](OC(=O)CC=CCOC(C)=O)[C@H]12)O3	2356616866	IYDOUDKESZDAFQ-LLZYVPLJSA-N	418.442	1.889	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)C(C)=C1[C@@H]3O[C@@H]3[C@](C)(O)[C@H]12	2356729935	VALWHQZJHBDGSZ-NDZNCUNWSA-N	418.442	1.372	30	1	HDEF	
N#Cc1cccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)Nc4ccccc4)[C@H]32)c1	2356864710	VYRAHISBLCZGDM-UJWQCDCRSA-N	408.483	1.370	30	1	HDEF	
CS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c(Cl)c1	14947593	YPMDOGSZRWVDOZ-WWGRRREGSA-N	411.911	1.757	30	1	HDEF	
CN1C(=O)[C@@]2(C)O[C@@](C)(C1=O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12	58603352	GQNKEHHQRCDONG-KZBLUPIWSA-N	421.331	1.229	30	1	HDEF	
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCC2)CC1	103242353	JGDFHTDGKYZIEI-BRWVUGGUSA-N	401.488	1.260	30	1	HDEF	
C=C(C)[C@H]1C/C=C2\C(=O)O[C@H](C[C@@](C)(O)/C=C3\C=C(C(=O)OC)[C@@](OC)(C1)O3)[C@@H]2O	238770942	KRZMVRUXIAXUIQ-LQZIYLCPSA-N	420.458	1.683	30	1	HDEF	
CN(C)S(=O)(=O)n1nccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896271	JIHXDHUJWNVUHV-UHFFFAOYSA-N	415.302	1.555	30	1	HDEF	
C=C[C@@](C)(O)CCC=C(C)COC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356394918	IYXSYVCBCIIIKA-RKYRPXKFSA-N	424.490	1.259	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H]2O[C@@H]2[C@H](C)[C@@]1(O)C(=O)C[C@@H](C)OCC	2356723269	CLNYGANQQXSRKV-QYHPZSMISA-N	424.490	1.575	30	1	HDEF	
CN(C)c1ccc(CN(CCCNCCCCN)C(=O)CCCCC(=O)NO)cc1	13674148	SYFXACLFTGJDTQ-UHFFFAOYSA-N	421.586	1.866	30	1	HDEF	
C[S@+](CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O	28862443	XTBVLAJXWADHHA-DEOSSOPVSA-O	401.334	1.095	30	1	HDEF	
NC(=O)c1cn2c(n1)-c1cc(C#C[C@]3(O)CCc4cccnc43)c(F)cc1OCC2	219606872	ZBVSTKJJVYYQEG-JOCHJYFZSA-N	404.401	1.761	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1CC(=C)C(=O)CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	238739434	CGRXLBAUHIVAEZ-FLTJSSMESA-N	404.415	1.726	30	1	HDEF	
CC(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO	1772628363	DYUKRNJQLXLVPQ-UHFFFAOYSA-N	401.196	1.576	30	1	HDEF	
O=C([C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=Nc3ccc4c(c3)OCO4)S[C@@H]12)N1CCCCC1	2356667258	UVROSUFARPHXIZ-VGVSJJQXSA-N	419.503	1.231	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@@H]1SC(=NCc1ccco1)N2Cc1cccs1	2356814144	BYFCBSFFJAIJRS-OLMNGRFOSA-N	407.517	1.410	30	1	HDEF	
O=C(NCCN1CCCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=Nc3ccccc3)S[C@H]12	2356870679	XTRCBXARSCYJED-MTHXSQLBSA-N	418.563	1.092	30	1	HDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	5857234	LQWWDXLONKHWEL-UXOZTJGMSA-N	420.458	1.237	30	1	HDEF	
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NC(N)=O)c2ccccc2)CC1	13833265	HRPYXBODLSBBFG-WOJBJXKFSA-N	406.490	1.899	30	1	HDEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(NCCO)CC1	222078802	KYGGDTBDGWJIOM-UHFFFAOYSA-N	400.458	1.998	30	1	HDEF	
Cn1c(=O)c2c(nc3n2CCN(CC#Cc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O	1857570647	ODAULZSWPJYYBZ-UHFFFAOYSA-N	418.284	1.608	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@H]1SC(=NCc1ccco1)N2Cc1cccs1	2356814145	BYFCBSFFJAIJRS-YXMSTPNBSA-N	407.517	1.410	30	1	HDEF	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@](C)(O)[C@@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C	33833033	SNMPZKRDNBYWNT-MZUJJXPBSA-N	406.475	1.377	30	1	HDEF	
CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@]1(O)CCC[C@]21CO1	35879179	DXODNKAZIJJHJD-HZGBZVSPSA-N	420.458	1.888	30	1	HDEF	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@H]23)cc1	95795291	KDYLLPKCSGYBGM-MQSCRBSSSA-N	410.514	1.762	30	1	HDEF	
O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1)NO	103232976	HFFOCGFIJMCQCW-HOTGVXAUSA-N	404.467	1.235	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(/C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	195209235	UZTYOOVAPGOQDZ-IVFQZVORSA-N	420.458	1.762	30	1	HDEF	
CCCCCC[C@H](O)C(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@]13O[C@@H]1[C@@H](O)[C@@]1(CO1)[C@@]23C	254201074	TUOPMMVYGZYWAF-YIPBLZLWSA-N	424.534	1.554	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C=C[C@@H](C)O)=CC2=CC(=O)[C@]1(C)O	2356333383	QNOKACNOBYOPFU-HCEDBLNZSA-N	416.426	1.659	30	1	HDEF	
CCCCCCCCCC=CC(=O)N[C@@H]1C[C@@]2(O)C(=O)[C@@H]([C@@H]1O)[C@H](OC)[C@H]1O[C@@H]12	2356425796	SGVOKQVCWJVGRH-XXPAONDYSA-N	409.523	1.645	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(C(=O)OC)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356439586	WEANIFDONKKUQV-XABWRGDLSA-N	408.447	1.215	30	1	HDEF	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@H]2[C@H]1O	2356873942	YKHDLLLYHNQXPV-LSTAUHRDSA-N	413.584	1.736	30	1	HDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)CO	15054273	LQWWDXLONKHWEL-NWOBGIHZSA-N	420.458	1.237	30	1	HDEF	biogenic
COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CCF)n2)[C@@H]1O	27215821	MFGQIQVAVDYBDI-MOPGFXCFSA-N	418.425	1.023	30	1	HDEF	
N#CCCN(CCC#N)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccco1	82142285	LXIKEWONBGVZSI-OAHLLOKOSA-N	421.461	1.708	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	95795378	QFMSRDLSQPPWMX-FBLLAGFSSA-N	418.493	1.425	30	1	HDEF	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	95898555	QGQQBUILFZGYME-MWHZBGGUSA-N	415.490	1.822	30	1	HDEF	
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OC[C@H](F)c2sc(C(N)=O)nc2-3)C1=O	215776635	QCYSVWXSKKLNFN-BUXKBTBVSA-N	419.409	1.396	30	1	HDEF	
Cc1ccc(O)c(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)c1	28875351	XXIMIPMEJJQSBH-SSDVNMTOSA-N	404.430	1.932	30	1	HDEF	
C=CCNC(=O)[C@](C)(C(C)C)N(CCCN1CCOCC1)C(=O)c1cccnc1	28953356	OVNXCOLWBGPDLP-QFIPXVFZSA-N	402.539	1.963	30	1	HDEF	
CO[C@]12[C@H]3N[C@@H]3CN1c1c(O)c(C)c(/N=C3/C=CN=N3)c(O)c1[C@@H]2COC(N)=O	169323223	IIRVNIYHMOQXIF-YADPLIBKSA-N	400.395	1.111	30	1	HDEF	
CN1C[C@H]2CCN(c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)[C@H]2C1	261104644	HEZSCOPWBZQUPX-MVCAKEEGSA-N	411.525	1.657	30	1	HDEF	
C[C@@]12[C@H](C3=CC(=O)OC3)CC[C@@]1(O)[C@@H]1CC[C@@]3(O)CCCC[C@]3(C=O)[C@H]1C[C@H]2O	2356339430	MCVOHUJEDFIRQZ-YLHLEPJUSA-N	404.503	1.898	30	1	HDEF	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)C2=CCCCC2)[C@H](O)[C@@H]1O	29548990	ZOHXUHZGFXALPL-MRQXEPQISA-N	410.507	1.316	30	1	HDEF	
CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@](C)(O)c3cccc(OC)c3)nc21	43202182	YKUYLUJIUSRVHE-QHCPKHFHSA-N	420.469	1.626	30	1	HDEF	
O=C(Nc1ccc(CN2CCCC2)cc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168616	NDYNEXCTYKMDQX-CVEARBPZSA-N	424.479	1.224	30	1	HDEF	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34O)[C@]13O[C@@H]3[C@@H](O)[C@@H]2c1ccc(=O)oc1	2356644955	YZSMQRNPAVFZGJ-IAUSKFFRSA-N	418.486	1.069	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)C(C)=C1[C@@H]3O[C@@H]3[C@@](C)(O)[C@H]12	2356729937	VALWHQZJHBDGSZ-YAGWTEKFSA-N	418.442	1.372	30	1	HDEF	
C=C[C@@]1(C)C[C@H](O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1	27554355	VEIWENYQIDHOIY-XNQGRMJCSA-N	412.523	1.312	30	1	HDEF	
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC[C@@]1(C)N	71282238	SRKIZMCKESKMID-FBTHGLLTSA-N	417.441	1.889	30	1	HDEF	
COc1ccc(C#Cc2ccc([C@H]3[C@H]4CN(C(C)=O)CC(=O)N4[C@H]3CO)cc2)cc1	95871558	DYWPORCZNYIPII-GPXNEJASSA-N	404.466	1.612	30	1	HDEF	
CC[C@@H](C)C(=O)O[C@H]1C[C@@](C)(O)[C@]23O[C@H]2C[C@](C)(O)[C@]3(Cl)[C@H]2OC(=O)[C@@H](C)[C@H]12	238746744	XMNJPMKZYYHSAJ-UATQIPCHSA-N	416.898	1.547	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@H](OC(=O)C(C)=CCO)[C@H]12	2356546351	INXZZSZBRLXKNT-YSTOQKLRSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@H]2OC(C)=O	2356752537	WQURIPSNRXUTEV-KIGIOHMISA-N	406.475	1.091	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@@]1(CCC[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O	5664165	BUJZGALXYNSLEB-KZNLHOGRSA-N	404.459	1.610	30	1	HDEF	
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)/C(O)=N/S(=O)(=O)c1ccccc1)NO	13808301	ACSSJLXQNWFMSO-UHFFFAOYSA-N	408.392	1.205	30	1	HDEF	
CNc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)OC)n1	587881648	VFOSYOVMWDJVCZ-UHFFFAOYSA-N	407.257	2.322	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(C)=O)C[C@@H](OC(=O)C(=CCO)CO)[C@@H]12	2356419869	HUECRIVMVDCTHS-AQNXPRMDSA-N	420.458	1.527	30	1	HDEF	
CNC(=O)N(CCC#N)CCN(CCN(C(=O)NC)c1ccccc1)C(=O)NC	5840002	YOYZLJBPNYRVIR-UHFFFAOYSA-N	403.487	1.029	30	1	HDEF	
NC[C@@H](NC(=O)N1CCC(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO	66079686	ICALIFPVALCWRY-OAQYLSRUSA-N	406.486	1.808	30	1	HDEF	
COC[C@@]1(O)CC[C@@H]2C1=C[C@]1(O)C(=C(C(C)C)C(=O)[C@]1(C)OC(C)=O)C[C@H](O)[C@@H]2C	39064531	BXZRFNRVGCBGTM-FCMQQKAHSA-N	422.518	1.689	30	1	HDEF	
C=C(C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12)[C@H](O)COC(C)=O	103546482	CWWRPXCOCWBKLA-YEBFWQNLSA-N	420.458	1.525	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	205575152	INXZZSZBRLXKNT-PZXWXBCTSA-N	420.458	1.525	30	1	HDEF	
N#CC1(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(-c3cn[nH]c3)c2)CC1	1857756446	IXPKVGOPEDLUEF-IBGZPJMESA-N	400.442	1.985	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	523041436	BYUKSWNOQHMDGX-COLRZTPMSA-N	420.458	1.764	30	1	HDEF	biogenic
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(COC(C)=O)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356648237	UELPQYXGRIZTHA-WDHPPJNLSA-N	420.458	1.764	30	1	HDEF	
O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#Cc3ncccn3)ccc1-2	143019474	RORQQZAQQRNVCC-GOSISDBHSA-N	416.437	1.450	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1SC(=Nc1ccccc1)N2Cc1cccs1	2356308741	UMDAHPJYDRFKHO-BPKGMFCQSA-N	403.529	1.949	30	1	HDEF	
C[C@H](O)[C@H](O)C=CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(CO)CC[C@@]3(C)[C@@]1(C)[C@@]21CO1	2356378753	VOMLNLQETZSQIE-ABHLUOJGSA-N	420.502	1.418	30	1	HDEF	
C[S@@+](CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O	28862441	XTBVLAJXWADHHA-XMMPIXPASA-O	401.334	1.095	30	1	HDEF	
C/C=C(/C)C(=O)O[C@H]1CC(CO)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(C(C)=O)[C@H]12	40872950	XRDAGANPEKIGCB-VITIEYFVSA-N	402.443	1.839	30	1	HDEF	
COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccccc2C(=O)O)cc1	60049711	JLDBRJWNHIAREL-UHFFFAOYSA-N	422.459	1.522	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@@H](C)OC)[C@H]2OC(=O)[C@H](C)CC	165953393	BXKGAYOASXGOFL-FVQUFJCWSA-N	410.463	1.376	30	1	HDEF	biogenic
C=C(C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2CC[C@](C)(O)/C=C2\OC(=O)C(COC(C)=O)=C21	238779270	OUILZDWHSCZVKI-FKGWACJVSA-N	406.431	1.867	30	1	HDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)C[C@@H](O)[C@H]2C1=CC(=O)OC1	2356391923	IMQSXGFUSQSPIM-DDOSQGOXSA-N	404.503	1.754	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(COC(C)=O)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356479183	GRGYCRXMZZXLJL-ONFYXGJMSA-N	402.399	1.707	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)C(C)=C1C(=O)C=C(C)[C@@]12O	2356524698	BPGYIXVQECGVQW-FMWLHBMDSA-N	416.426	1.484	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12CO[C@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O	2356692428	VYOSWDPVXMLMAE-WVLJIFILSA-N	404.459	1.768	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4[nH]cnc4c3)NC(=O)N=C1O)C2	64559288	JXDVPBBUPYQRGT-OAQYLSRUSA-N	416.397	1.393	30	1	HDEF	
Cc1c([C@@H](O)CN[C@@H]2CCN(C[C@@H](O)c3ccc(C#N)cn3)C2)ccc2c1COC2=O	205636829	IYPSIBVXIRMPDN-URZJWIJPSA-N	422.485	1.363	30	1	HDEF	
CN1CCC(Oc2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1	226088295	HYUGWMVHDPXQBJ-DLRJPAPCSA-N	400.498	1.990	30	1	HDEF	
C=C1C[C@H]2OC(=O)C3=C[C@@H](O)C[C@@H]4[C@@]1(C[C@@H](OC(C)=O)c1ccoc1)[C@@H](O)OC[C@]342	238739711	CRUGKFQBOCUEHC-JOLOOGMRSA-N	416.426	1.788	30	1	HDEF	
CC(=O)C1=C(O)[C@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@H]2[C@H](N)C1=O	5892598	LUYXWZOOMKBUMB-IEBOFQNGSA-N	411.410	1.265	30	1	HDEF	biogenic
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NO	13808269	BITXXJKMASUYME-UHFFFAOYSA-N	410.364	1.199	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc(C(O)(F)F)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	169336069	LEQFSJPJJXGYKZ-CFUKBDAYSA-N	412.385	1.879	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H]3O[C@@]34C[C@](C)(C=CC4=O)C(=O)[C@@H](O)C(=C1C)C2(C)C	238754085	CDTQIEQRVJGYBX-XJQWLCLKSA-N	404.459	1.258	30	1	HDEF	
C=CCOC(=O)N1c2ccc(O)cc2[C@@]23O[C@]24[C@@H](C)CC(=O)[C@@]3(O)C#CC=CC#C[C@H]14	254079395	UAAMEOYPINWBRY-RGSUOFGHSA-N	417.417	1.784	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/C(=O)O)=CC2=CC(=O)[C@]1(C)O	473126124	ZDFHVFVPRFCIRZ-SMGAZDJTSA-N	416.382	1.363	30	1	HDEF	
CC(C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@H](C)[C@H]12	2356586269	SKUDQVAPWPVZPH-YIZGGDPUSA-N	402.871	1.157	30	1	HDEF	
CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@](C)(C=O)[C@]12O[C@H](O)CC2(C)C	2356839310	LSWYHGKQCPIPOM-NGJMQHDXSA-N	418.442	1.731	30	1	HDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO)C(C)(C)C	3821314	RCJJPUINEATAJF-GCKMJXCFSA-N	407.511	1.159	30	1	HDEF	
N#Cc1nc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2nc1C#N	587025842	RVQLEKBCBCKIBR-UHFFFAOYSA-N	402.403	1.581	30	1	HDEF	
Cc1cc(COc2ccc(S(=O)(=O)NCC(=O)NO)cc2)c2ccccc2n1	1857758774	HHHOAMDOELNONB-UHFFFAOYSA-N	401.444	1.906	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C/C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	169729606	DXPFQBFCOCKNEU-NSBAMZQUSA-N	420.458	1.810	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=C[C@@H](OC(C)=O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	238739212	VNLQAVAJZIGXMH-PABYJQGHSA-N	418.442	1.231	30	1	HDEF	
CC(=O)OCC1=C2[C@H](OC(C)=O)CC(C)=C[C@H](OC(C)=O)C[C@]3(C)O[C@H]3[C@@H]2OC1=O	2356402030	WYSOXKVYHUNUBW-RUKFVKDASA-N	422.430	1.533	30	1	HDEF	
CC(=O)OCC1=C2[C@H](C[C@H](C)CC[C@H](OC(C)=O)[C@]3(C)O[C@@H]3[C@@H]2OC(C)=O)OC1=O	2356637647	ZKILSFMRIITHSX-KVRMQAMMSA-N	424.446	1.612	30	1	HDEF	
CC=CC1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@]2(O)CO1	2356719035	MZHBZSGFVGKNQP-RTWAWAEBSA-N	400.383	1.621	30	1	HDEF	
CN(C)CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1	95798098	JQRKUKGTMBKIFW-LGVFNWMJSA-N	418.497	1.284	30	1	HDEF	
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cccnc3C)CC(=O)NC1=O)C2	96173790	QOLHNXRVYVLZLU-JOCHJYFZSA-N	407.401	1.578	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(CCC[C@]2(C)CO[C@@H](OC(C)=O)[C@@H]21)COC3=O	2356677856	LDVAMGJVECPOLP-OCMVYGQQSA-N	404.459	1.768	30	1	HDEF	
C=CCN(C)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(C(C)C)cc3)[C@@H]21	2356849731	PMEMEJQFTMCYDO-SPOLIRPYSA-N	403.548	1.628	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356422313	LOQBOYSPYWSYGO-QUWTYBAYSA-N	424.490	1.744	30	1	HDEF	
Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	17252254	QPMPADMFJMVFQR-HSFUPAIVSA-N	422.890	1.690	30	1	HDEF	
C=CC[C@@H]1C=C[C@@H](O/N=C/C[C@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)[C@@H](CO)O1	195420612	DFAJNIRHBRNCAO-XCCBVCETSA-N	423.462	1.458	30	1	HDEF	
CN(C)C(=O)N1CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1	221935085	FXTYSGPGXVFGQR-JTJHWIPRSA-N	424.549	1.182	30	1	HDEF	
COC1=C[C@@H](C)[C@@H]2[C@@H](O)[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C	255273316	VNEGYUPJHGUJPY-TVQAPPBHSA-N	408.491	1.312	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Cl)c(F)cc3[nH]2)cc1	586940139	KNUUGLQTWRXUHT-UHFFFAOYSA-N	421.841	1.822	30	1	HDEF	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2nc(C#N)c(C#N)nc2[nH]1	587266149	IZXDPMJLOPBSGY-FUXBKTLASA-N	409.322	1.447	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)C(=CCOC(C)=O)CO)[C@@H]12	2356399915	KJVWRZGLXRPUHV-XUVXKRRUSA-N	420.458	1.527	30	1	HDEF	
CCCN(C)C[C@@H]1Oc2ncc(C#CCOC)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95716242	YUSZPIWIVHBCAW-ZWOKBUDYSA-N	403.523	1.641	30	1	HDEF	
CC1(C)Oc2ccc(NC(=O)c3ccc(C#N)cn3)cc2[C@@]2(COC(N)=N2)C12COC2	207168275	GPWZMCGYHYETLO-QFIPXVFZSA-N	419.441	1.933	30	1	HDEF	
C=C(CO)C(=O)O[C@@H]1CC(COC(C)=O)=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356495815	GDGXWVYJAZGPJE-IPMKNSEASA-N	406.431	1.137	30	1	HDEF	
COC1=C/C(=C/N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)C=CC1=O	13118873	PJWBXSMONQOGQJ-PGSKLWODSA-N	415.427	1.729	30	3	HDEF	
O=C(/C=N\O)Nc1ccc[n+](CCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1	169348198	XZRDJRVQNUXHQW-UHFFFAOYSA-P	414.466	1.319	30	1	HDEF	
CC#CC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1	205787037	RSNPNQJDIOQTSQ-UHFFFAOYSA-N	411.506	1.543	30	1	HDEF	
C#Cc1nc(NCCN2CCOCC2)c2nc(C)n(-c3ccc(OC)c(OC)c3)c2n1	653872506	IDJLKIJQQZMILT-UHFFFAOYSA-N	422.489	1.867	30	1	HDEF	
CC(C=C[C@@]1(O)C(C)=CC(=O)C[C@@]1(C)CO)=CC(=O)OC(C)(CC(=O)O)CC(=O)O	2356474719	CGWYBLKDTBVKHM-PZJWPPBQSA-N	424.446	1.389	30	1	HDEF	
O=c1[nH]nc(-c2ccccc2)n1/N=C\CC/C=N\n1c(-c2ccccc2)n[nH]c1=O	17261138	JIZNRIXKUBOICV-JZTLMNBPSA-N	402.418	1.938	30	1	HDEF	
O=C(/C=C/c1cccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1)NO	38412105	PDBOVVKJYVWGQA-CMDGGOBGSA-N	405.451	1.855	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](CO)C(=O)C[C@@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	85967166	LOQBOYSPYWSYGO-DFHMPQSISA-N	424.490	1.744	30	1	HDEF	in-man
O=[N+]([O-])c1ccc(/C=N/NC(=S)Nn2c(S)nnc2-c2ccncc2)cc1	98081966	VJZQGOOCSPVHIW-RQZCQDPDSA-N	400.449	1.989	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@](C)([C@H](C)O)OCC(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356287655	NCAKRLCHHKDUKE-PKPJFTFUSA-N	408.447	1.620	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](OC(=O)C(=CCO)CO)[C@H]12	2356674332	DLSZRADAIUXWLF-ZGXWSNOMSA-N	420.458	1.525	30	1	HDEF	
CC(=O)Nc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3[C@H]2C#N)cc1	61942511	XQVKBJPSYGPTCT-LJQANCHMSA-N	408.443	1.995	30	3	HDEF	
CN(C)CC(=O)N1[C@@H](C#N)[C@@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1CO	95897763	LVEXNZNIAIQEFZ-QNWVGRARSA-N	420.513	1.796	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	28971895	UZTYOOVAPGOQDZ-NAUJODKHSA-N	420.458	1.762	30	1	HDEF	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)NCC#N)cc2)CC1	84703881	VKSJBNDHTGNPLF-UHFFFAOYSA-N	423.495	1.573	30	1	HDEF	
N#Cc1cccnc1N1CCC(Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)CC1	95576441	ZZMLEFIKPCGQBM-UHFFFAOYSA-N	417.425	1.750	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@]3(O)C=C[C@](C)(C[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@H]12)O3	238737459	PVBVYSOUXOHMEA-HNDFWLMWSA-N	418.442	1.889	30	1	HDEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(OC)c(OC)c2)c1=O	1857637613	GOWXJFCZTUBWLQ-QGZVFWFLSA-N	412.490	1.026	30	1	HDEF	
C=C1[C@@H]2C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)[C@@H]1OC(=O)C(=CC)COC(C)=O	2356467795	FLHOOQHXTCQIJQ-JNBFIKRNSA-N	418.442	1.230	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)CC(C)C)[C@@H]12	2356492016	UVRIFAYGSSDVER-SREYVEIGSA-N	422.474	1.890	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2OC(C)=O	2356752538	WQURIPSNRXUTEV-PMKIZHBPSA-N	406.475	1.091	30	1	HDEF	
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-]	103147748	ILMQGMWIRZOSQN-UHFFFAOYSA-N	409.236	1.751	30	1	HDEF	
C=CC[C@H](O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@@H]12	299811331	JSWHBVQUNCYCQO-MMKITMNJSA-N	401.459	1.836	30	1	HDEF	
N=S1(=O)CC(N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)C1	1911574887	IZFWCQWBJATDGT-UHFFFAOYSA-N	419.236	1.482	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)CC(=C)[C@]1(O)C=C[C@](C)(O)[C@@H]21	2356731985	PZTCNOMGZILQIK-FMRFCHHCSA-N	418.442	1.133	30	1	HDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1ccccc1)C(=O)NO)C(C)(C)C	13802389	BEVXZSSVZCPHEU-FGTMMUONSA-N	420.554	1.589	30	1	HDEF	
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCS(N)(=O)=O	49783897	PPVKMZOFNGBPFQ-UHFFFAOYSA-N	420.438	1.578	30	1	HDEF	
CN(Cc1ccccc1)C(=O)[C@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N	28254163	KGKAGNZVPHWNBZ-QRVBRYPASA-N	415.538	1.189	30	1	HDEF	
Cc1ccc(S(=O)(=O)N2CCN(c3ncc(/C=C/C(=O)NO)s3)CC2)cc1	28963607	HXKDKASSZUQWBA-QPJJXVBHSA-N	408.505	1.481	30	1	HDEF	
COc1ccc(C(=O)/C=C/C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cc1	29545664	MTMCLFVYVMZOLP-BKSWBJRFSA-N	420.502	1.735	30	1	HDEF	
N#Cc1ccccc1Oc1ncnc(N2CCC(On3ccc(N)nc3=O)CC2)c1F	49033337	QVDSNGZBECVWHI-UHFFFAOYSA-N	423.408	1.516	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@@H](C)OC)[C@H]2OC(=O)[C@@H](C)CC	165953513	BXKGAYOASXGOFL-CWSCMPIPSA-N	410.463	1.376	30	1	HDEF	biogenic
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	254142604	FGHHYGLRTWXEOP-GVFPZECSSA-N	420.458	1.762	30	1	HDEF	
COc1cc(C)c(C(=O)O[C@]2(C)C(=O)C3=C(C=C(C=CCO)OC3)C[C@H]2O)c(O)c1	2356720154	RXZVFRWOOCCTMJ-GCJKJVERSA-N	416.426	1.718	30	1	HDEF	
CC(=O)c1cn([C@@H](N=C(C(=O)O)[C@H](O)Cc2ccccc2)C(C)C)c(CO)cc1=O	2356721743	NLTBWOYMJODYQC-TZIWHRDSSA-N	414.458	1.827	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C=O	14763659	ORDKVFHKMGUXSQ-TURJNOCPSA-N	404.459	1.609	30	1	HDEF	biogenic,in-vitro
Fc1cccc2c(/C=N/NC3=NCCN3)c3ccccc3c(/C=N/NC3=NCCN3)c12	27560279	QBRHTMUIGHJDRZ-UUYAOZHUSA-N	416.464	1.898	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/CO)=CC2=CC(=O)[C@@]1(C)O	84632643	KKSKNERURMTALE-XWEVTOJWSA-N	402.399	1.271	30	1	HDEF	
C=CCN1C(=O)[C@H]2[C@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	169294564	XANIKYZLQSODCB-UIOOOSCTSA-N	413.518	1.441	30	1	HDEF	
Cc1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#C[C@]3(O)CCN(C)C3=O)cc1-2	219448173	TVDUALYAPZPCOF-PZEOVBFPSA-N	408.433	1.473	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)C3=C(C)C[C@H](OC(=O)Cc3ccc(O)cc3)[C@H]12	238748059	UMVSOHBRAQTGQI-MQGJPIDWSA-N	410.422	1.782	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@H](OC(C)=O)C[C@H](O)C(C)=C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	253761743	ZFUOPNBNUOUKMM-FGWWNVITSA-N	420.458	1.524	30	1	HDEF	
CC(=O)O[C@@H]1C[C@H](C)[C@]2(C)C[C@H](C3=CC(=O)OC3)O[C@@H]3CC(=O)[C@]4(CO4)[C@@]1(C)[C@@H]32	2356468627	KGKAZCQJULPZCQ-COKALSBVSA-N	404.459	1.969	30	1	HDEF	
CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@H]23)cc1	95798105	ZJLYRRADZFUBIO-RQTOMXEWSA-N	417.509	1.973	30	1	HDEF	
C[C@H](O)[C@H](O)C=CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(CO)CC[C@@]3(C)[C@@]1(C)[C@]21CO1	2356378755	VOMLNLQETZSQIE-HXUAIPOVSA-N	420.502	1.418	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)C[C@H](O)C(C)=C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356447288	ZFUOPNBNUOUKMM-UTBUEMAESA-N	420.458	1.524	30	1	HDEF	
C=C(C)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]1O)C2(C)C	2356598069	DKDNAXCFLHJSMY-SIGPJMHSSA-N	404.503	1.488	30	1	HDEF	
CC[C@]12CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@]34CCN(C(=O)[C@@H]3O[C@H]31)[C@H]42	2356660806	NCDJGOXCXAXUIG-VSHLJNTCSA-N	412.442	1.673	30	1	HDEF	
N/C(=N\C(=O)C[C@H](c1ccc(F)c(F)c1)c1ncc[nH]1)NCCCc1c[nH]cn1	40894565	DGJMWXIXZSWRLP-CQSZACIVSA-N	401.421	1.997	30	1	HDEF	in-vitro
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@H](C)CC)[C@@H](OC(C)=O)C1=CO[C@@]3(CO)CC[C@@H]1[C@@H]23	140244768	VBXKWULNKXQYJM-OMABHWJYSA-N	420.458	1.659	30	1	HDEF	biogenic
C=C(C)[C@@H]1CC[C@H](C(=O)OC)[C@@H](O)C(=O)C[C@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	238764015	YRXOAIMFDGABGW-FYVJEAPESA-N	422.474	1.998	30	1	HDEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)C	95712433	CDFLZEIXHHMZCJ-XGHQBKJUSA-N	408.502	1.658	30	1	HDEF	
C=CC[C@H](O)[C@@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	169327450	JSWHBVQUNCYCQO-PRAQJMGZSA-N	401.459	1.836	30	1	HDEF	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	169332778	UFUJVDBLKWSXDI-APLYEEPTSA-N	423.513	1.554	30	1	HDEF	
CC(=O)OCC1=C2[C@H](OC1=O)[C@@H]1O[C@@]1(C)C[C@@H](OC(C)=O)C=C(C)C[C@H]2OC(C)=O	2356402029	WYSOXKVYHUNUBW-NSQMUFKYSA-N	422.430	1.533	30	1	HDEF	
CCO[C@@H]1CC(=O)[C@H](O)[C@H](O)C[C@@H]2O[C@H]2c2cc(OC)cc(O)c2C(=O)O[C@H](C)C1	2356720776	JTLLMORCPKAAMY-ZGSPOCRXSA-N	424.446	1.266	30	1	HDEF	
COc1cccc(C#Cc2ccc([C@@H]3[C@H]4CN(C(C)=O)CC(=O)N4[C@H]3CO)cc2)c1	95795744	KNNTXALPNVXYMC-AOHZBQACSA-N	404.466	1.612	30	1	HDEF	
COCC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95874275	PUWOUSAKVYRTJC-LSQMVHIFSA-N	419.525	1.879	30	1	HDEF	
C=CCOC(=O)N1c2ccc(O)cc2[C@@]23O[C@]24[C@@H](C)CC(=O)[C@@]3(O)C#C/C=C\C#C[C@H]14	102982238	UAAMEOYPINWBRY-KFOFRCPYSA-N	417.417	1.784	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@H]2CC[C@H](O)[C@@]3(CO3)[C@]12CO	254194407	YPSVWLQFDWURMS-WACALGCCSA-N	420.458	1.744	30	1	HDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34O)[C@]13O[C@@H]3[C@H](O)[C@@H]2c1ccc(=O)oc1	255286552	YZSMQRNPAVFZGJ-KDZSNZLNSA-N	418.486	1.069	30	1	HDEF	
CN(Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929139	QDIXFARORKSRKP-UHFFFAOYSA-N	404.473	1.659	30	1	HDEF	
CO[C@@H]1C[C@]2(CC[C@@]3(O2)[C@]24CCC[C@@H](C(=O)OC2)[C@@H]4[C@@H](OC(C)=O)C[C@@]32CO2)CO1	2356353009	GCODRCOAJBAVSS-XGZNIJJASA-N	422.474	1.731	30	1	HDEF	
CNC(=N)N1CC[C@@H]2CC[C@@H]3[C@](O)(C=O)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@]25C1	2356833212	IFHWDZSDZMPAEH-WYBMIWTFSA-N	401.507	1.620	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)C[C@@H](OC)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	15196050	HLEQIALHIWJEKM-QJYIFRKLSA-N	408.447	1.167	30	1	HDEF	
CO[C@@]1(C(=O)c2ccccc2)N=C(O)[C@]2(OC(CN3CCCCC3)=C(C)C2=O)[C@H]1O	40949875	VJOHVXNAPGAYNZ-CEMLEFRQSA-N	414.458	1.641	30	1	HDEF	
CO/N=C1\C[C@@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1	66103045	PVBRMWPPODGZQF-NHXKJMIOSA-N	418.425	1.722	30	1	HDEF	
CC(C)[C@@H](O)[C@H](N)/C(O)=N/S(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1	95598119	CKBTUCFDXHFPFY-YMPXZSTISA-N	405.480	1.327	30	1	HDEF	
CO[C@H]1C2=C(C(=O)C3=C(C[C@@H](O)[C@H](OC)O3)C2=O)[C@@]2(C)CCC(C)=C(C)[C@@H]2[C@@H]1O	169648945	IEFIUHLKOQZIJM-CIZRWHSSSA-N	404.459	1.585	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	238757459	HXRGCHCPNUEBPG-XZJGUMLGSA-N	422.474	1.890	30	1	HDEF	biogenic
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(N(C)C)nc12	473121809	GYCFMPYWCHHTMW-VCHYOVAHSA-N	417.451	1.667	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](OC(=O)C(=CCOC(C)=O)CO)[C@@H]12	2356399914	KJVWRZGLXRPUHV-VAMGGRTRSA-N	420.458	1.527	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(OC(C)=O)[C@@H]2OC(=O)[C@](C)(O)[C@H]12	2356462106	GUJOYTGKGUVISW-JZCCTDPDSA-N	418.442	1.708	30	1	HDEF	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@@H]1N(C=O)c1ccccc12	2356718847	IARYZEMKPILIFA-JZWVFAODSA-N	417.469	1.934	30	1	HDEF	
CSCC[C@H](NC(=O)c1cccc2c(NC(=O)[C@@H](N)CS)cccc12)C(=O)O	13762276	DOOYRJLMWIPDFF-HOCLYGCPSA-N	421.544	1.972	30	1	HDEF	
CCNC(=O)[C@@H](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	95554185	AMVOSMMWUPSGNN-IKHIXNFFSA-N	403.519	1.493	30	1	HDEF	
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ccc(F)cn1	219496338	YUXUMKUTUURFNU-NRFANRHFSA-N	410.380	1.974	30	1	HDEF	
CC(C)C[C@@H](NC(=O)c1ccc(NC(=O)Nc2nncs2)cc1)C(=O)NCC#N	82061463	WMGKNMGKUSYDSI-CQSZACIVSA-N	415.479	1.966	30	1	HDEF	
N#C/N=C(\NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1	82156564	WKZQUDQDAFOJQQ-UHFFFAOYSA-N	406.490	1.835	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H]([C@@H](OC(=O)CC(C)C)C[C@H]1O)[C@H](C)[C@H]2O	238762557	AMXZJSUHONLORI-KLYHVEHESA-N	424.490	1.372	30	1	HDEF	
CS(=O)(=O)NCCCNc1nonc1/C(=N/O)Nc1cccc(C(F)(F)F)c1	113208049	NQNWGOYDURQABD-UHFFFAOYSA-N	422.389	1.688	30	1	HDEF	
CN(Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929707	YXDBNNZNQYTMGI-UHFFFAOYSA-N	406.445	1.502	30	1	HDEF	
CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O	1772644009	UJDYIYXTVDTCJW-UFYCRDLUSA-N	415.534	1.894	30	1	HDEF	
C=C[C@@](C)(O)C[C@H](C=C(C)CCC=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356389677	DBRKOXMXUVNKPH-OQZLCYPDSA-N	400.512	1.191	30	1	HDEF	
C=C1[C@H]2C[C@@H](C(C)(C)O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3OC(C)=O)CC[C@@]2(C)CC[C@H]1O	2356437517	VVVNXSUSPGKXID-CIDPMWANSA-N	412.523	1.925	30	1	HDEF	
CCCCCCCCC(=O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	14963890	HTBGORAUJWANQC-RXMXQMHTSA-N	407.471	1.322	30	1	HDEF	
N#CC(=O)NCCCOc1c(Br)cc([C@@H](O)CN)cc1Br	49807782	BKBCHPBOYFBMRI-NSHDSACASA-N	421.089	1.612	30	1	HDEF	biogenic
CCCN(C)C[C@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95710707	MYQHHELRUSFZCD-LVCYWYKZSA-N	416.566	1.557	30	1	HDEF	
CO[C@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	95898572	OISGRMDYSXSLAB-JKTDJZPLSA-N	415.490	1.822	30	1	HDEF	
Cc1c(NN=C2CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C	253637133	ZHUCBYHEKJCVPB-LBPRGKRZSA-N	422.445	1.910	30	1	HDEF	
COc1cc2c(c(OC)c1OC)C1=C[C@@H]3O[C@@]3(OC)C(=O)C=C1[C@@H](NC(C)=O)CC2	2356524967	RPRGHOOQTQGQLG-VPKVUBIPSA-N	415.442	1.797	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCCC(CO)=C[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@@H]12	2356629306	ZIBLLTNJLPGGIB-CEGKKGQVSA-N	422.474	1.605	30	1	HDEF	
CC#CCn1c(NCCN)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21	29044876	XQXLKLOWYXOIOJ-UHFFFAOYSA-N	402.462	1.287	30	1	HDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)O	95547288	LCOXPNVKZBRGJS-XWIHJEQYSA-N	414.520	1.858	30	1	HDEF	
N/C(=N\OCc1ccc(NC(=O)CC[C@H](N)C(=O)O)cc1)NCCc1ccccc1	96908108	SZBNQYGZFXNTJO-SFHVURJKSA-N	413.478	1.396	30	1	HDEF	
CCOC(=O)[C@H]([C@@H](C)CC)N1CN/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1	103217037	WUTOHHJOVCIYJI-WFASDCNBSA-N	412.878	1.883	30	1	HDEF	
CC(=O)/C(=N\Nc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	1857550898	IFTMMSBZECZPRT-HMMYKYKNSA-N	405.392	1.238	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)[C@H](C)CC)[C@H]1[C@@H](C)[C@H]2O	2356604295	WZXOOHRYBWQIBX-GZMXFCBFSA-N	424.490	1.372	30	1	HDEF	
COc1cc(C)c(C(=O)O[C@@]2(C)C(=O)C3=C(C=C(C=CCO)OC3)C[C@H]2O)c(O)c1	2356720156	RXZVFRWOOCCTMJ-XMSQKQJNSA-N	416.426	1.718	30	1	HDEF	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC[C@]1(C)N	71294187	QBCLZHISUVOJNM-ZNOZRMLFSA-N	418.425	1.722	30	1	HDEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	587761951	RNLARFAEHBPBJY-QPWKKTDDSA-N	412.259	1.128	30	1	HDEF	
Cc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)ccc2c1OC(=Cc1ccc(O)cc1)C2=O	2356477205	QAHBZNNBXKMITG-DOALQOJOSA-N	414.410	1.523	30	1	HDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@H](C(=C)C(=O)O)[C@@H](O)[C@@H]1C(=C)CO	2356593947	CBLZOHGNZALBTH-NJCLPOECSA-N	422.474	1.786	30	1	HDEF	
C[C@H](O)[C@H](C)CCCC(=O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO	14612890	DLXLQTOJOTUSNG-GJYPPUQNSA-N	402.532	1.580	30	1	HDEF	biogenic
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cccc(F)c3)cc2)CCOCC1	27079570	IEJULHWWGPPJNO-UHFFFAOYSA-N	410.423	1.951	30	1	HDEF	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	95898547	HLSMAPUQSFTYPM-OYSPMZIOSA-N	415.490	1.822	30	1	HDEF	
CCOC(=O)c1cn([C@@H]2COC3=C(Br)C(=O)C(=O)c4cccc2c43)nn1	96934590	RAGHFKSXKZLPOG-LLVKDONJSA-N	418.203	1.903	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(CO)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238737270	YFZOFRUGGINRJU-WMMMBPACSA-N	420.458	1.524	30	1	HDEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NCC(N)=O)cc1C(=O)O	587918334	NHKAMTNWLNUFLK-UHFFFAOYSA-N	422.846	1.210	30	1	HDEF	
COCCn1cc(-c2nn(C[C@H]3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1	1857767188	RNDWNJQXNLMNFL-AWEZNQCLSA-N	423.481	1.071	30	1	HDEF	
COC(OC)C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1	2356332222	BAEBOEILJIPDEA-GIWSNZPPSA-N	420.414	1.341	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(CO)C[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12	2356572612	GUVXVIGSSHXLHI-ZRNYENFQSA-N	420.458	1.525	30	1	HDEF	
CSC[C@@H]1NC(=C2CC=CC2=O)[C@H]([C@@H](C)[C@H]2C(=O)N(C)c3ccccc32)NC1=O	2356621888	UAPDNDKYPBHNQT-SRRFXAJZSA-N	411.527	1.985	30	1	HDEF	
CCCCO[C@H]1C[C@H](C(=O)NCCC#N)N(C(=O)CN(C)C(=O)c2ccccc2)C1	4547230	QICUBVUVGGSHBC-RBUKOAKNSA-N	414.506	1.575	30	1	HDEF	
CCCCC[C@H](CC)[S@@+](C)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	28103338	VQEOYLKIRLOCCN-NVZUPCBBSA-N	410.564	1.635	30	1	HDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C1CCN(C)CC1)C(C)(C)C	28768749	ACEQKTCZFYDQCP-IXDOHACOSA-N	412.575	1.389	30	1	HDEF	
CCOC(=O)c1cnc2[nH]nc(-c3cccc(C#N)c3)c2c1N1CCO[C@@H](CN)C1	82155050	XEAFNJRJCDEJPR-HNNXBMFYSA-N	406.446	1.837	30	1	HDEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)O[C@H]2CCOC2)C1	222076832	OICZVPWZUJVGIC-HNNXBMFYSA-N	410.434	1.576	30	1	HDEF	
CC(=O)OCC1=C2[C@H](OC(C)=O)CC(C)=C[C@H](OC(C)=O)C[C@]3(C)O[C@@H]3[C@@H]2OC1=O	2356402027	WYSOXKVYHUNUBW-DBKAPMEGSA-N	422.430	1.533	30	1	HDEF	
C/N=C1\Nc2cc(-c3cccc(CCNS(N)(=O)=O)c3)sc2N2[C@@H](C)C=N[C@@H]12	72116600	IYPMFGHETBOTGF-APPDUMDISA-N	418.548	1.810	30	1	HDEF	
CC(=O)N1CCN(c2ncc(C(=O)N3CCCC3)c(-c3ccc(C#N)cc3)n2)CC1	82158626	ZTKDTUYYZZQCJM-UHFFFAOYSA-N	404.474	1.920	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95866233	VINBIWDYRFSFCH-AWRGLXIESA-N	410.514	1.762	30	1	HDEF	
COC(OC)C1=CC2=CC(=O)[C@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@H]2CO1	2356332221	BAEBOEILJIPDEA-FPSMJMQUSA-N	420.414	1.341	30	1	HDEF	
CS(=O)(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	1657749	LRMIBIGOYIYIOH-RLVOKJKJSA-N	421.515	1.301	30	1	HDEF	
C=C(C)[C@H]1C/C=C(/C(=O)OC)[C@H](O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	15158842	IJDFHOFWIDWFDX-CGEBBODBSA-N	420.458	1.918	30	1	HDEF	
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccncc3)n2)cc1	38151275	FAUFFPCPZRRZKT-UHFFFAOYSA-N	407.455	1.931	30	1	HDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@](C)(N)/C(=N/OC)C3)c(F)c21	71280865	YODODDMVWVXICA-QNDYCBLQSA-N	408.405	1.928	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1	95866264	VINBIWDYRFSFCH-PQNGQFLHSA-N	410.514	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	1857628745	ZLPFPOWQHYJXJI-ZQXUJUBFSA-N	406.431	1.374	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/C(=O)O)=CC2=CC(=O)[C@@]1(C)O	1857646885	ZDFHVFVPRFCIRZ-VTPDZOMWSA-N	416.382	1.363	30	1	HDEF	
CC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(CC)CCN2C(=O)[C@H](N)CCCN=C(N)N	100706967	BIHZDNTYLFSMCY-NSAZKJPHSA-N	401.555	1.604	30	1	HDEF	
COc1cc(O)c2c(c1)C=C1C[C@]3(O)CC(O)=C(C(C)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	105576377	CIWXXQSJBGNZNJ-LEWJYISDSA-N	414.366	1.032	30	1	HDEF	in-vitro
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)CC(C)C)C[C@@H](OC(C)=O)/C=C(\CO)C(=O)C[C@@H]12	157046579	PKRVXIIZNSTWTA-JYONKHJDSA-N	420.458	1.813	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	238775368	RDZDKJXIRQNZFT-WCALIGMFSA-N	420.458	1.764	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	254142606	FGHHYGLRTWXEOP-LYLSSBGVSA-N	420.458	1.762	30	1	HDEF	
Cc1nc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)no1	1772650295	BINMIFARNCTJDS-OAHLLOKOSA-N	407.434	1.578	30	1	HDEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@@H]23)cc1	95795853	KCDGTZPYCFMYSV-XJUOHMSHSA-N	403.482	1.900	30	1	HDEF	
CC(=O)OC[C@@]12[C@H](CCC(=O)[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)O[C@@H]1O)[C@H](C)C[C@H]2O	238752695	LODLOXLOCXDUTE-PJSDHQIXSA-N	420.458	1.744	30	1	HDEF	
CC1(C)Cc2c(C#N)c(SCCc3nnn[nH]3)nc(N3CCOCC3)c2CO1	299869236	UIBOZDUMEIVZBI-UHFFFAOYSA-N	401.496	1.489	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CCO)[C@H]12	2356464790	BYUKSWNOQHMDGX-YNBFPDEDSA-N	420.458	1.764	30	1	HDEF	
CCCCCC[C@@H](O)C(=O)O[C@H]1[C@@H]2[C@@H](CC1(C)C)[C@@H](O)[C@@]13O[C@@H]1[C@@H](O)[C@@]1(CO1)[C@@]23C	14970427	TUOPMMVYGZYWAF-ACWVMTJWSA-N	424.534	1.554	30	1	HDEF	
N#Cc1nc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2nc1C#N	586942583	NIOVTPGUWLPXHP-UHFFFAOYSA-N	424.265	1.399	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](O)C=C(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@@H]12	2356481512	RTTZVQOUFITRBN-IVDHNXQLSA-N	420.458	1.524	30	1	HDEF	
CC=C1C[C@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356516490	ZOIAVVNLMDKOIV-IFCGJNOESA-N	407.463	1.580	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(=CCOC(C)=O)CO)[C@H]12	2356522161	XZKPJTYEMBUMKN-WTGUMLROSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)C=CC(=O)[C@](C)(OC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356592879	NROPEXBVWKMTHZ-RRLYAJPQSA-N	420.458	1.810	30	1	HDEF	
Fc1ccc2c(/C=N/NC3=NCCN3)c3ccccc3c(/C=N/NC3=NCCN3)c2c1	27564249	KNIGNORNWBRJMB-UUYAOZHUSA-N	416.464	1.898	30	1	HDEF	
NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC=O)=CC3=O)n1	27647837	MQPRWEQHZCQWIF-UHFFFAOYSA-N	411.377	1.886	30	1	HDEF	
C[C@@](CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1F)(C(=O)NO)S(C)(=O)=O	169708190	GWZXGIHZCDKXKZ-HXUWFJFHSA-N	423.462	1.909	30	1	HDEF	
N#Cc1nc(-c2ccc(-c3ccccc3S(=O)(=O)NCCO)cc2F)cnc1N	224752380	OGJTZFZUQFAJAX-UHFFFAOYSA-N	413.434	1.674	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1[C@H](OC(C)=O)[C@@H]3O[C@@]3(C)[C@@H]12	2356451482	HLEALBHOIZPSHG-BMLMSEBOSA-N	418.442	1.372	30	1	HDEF	
O=C([C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3ccc4c(c3)OCO4)S[C@H]12)N1CCCCC1	2356667255	UVROSUFARPHXIZ-PXZKYJSBSA-N	419.503	1.231	30	1	HDEF	
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	13840083	HNILXFWSQHHRIL-NSHDSACASA-N	424.391	1.588	30	1	HDEF	
CCn1c(S)n[n+]2c(N)c(C#N)c(-c3ccc(N4CCOCC4)cc3)c(C#N)c12	43017987	IXQAITHNWOIGOQ-UHFFFAOYSA-O	406.495	1.760	30	1	HDEF	
C#CCOc1cccc([C@@H](C)CS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1	96172698	ZKQRWNATNSFTCW-INIZCTEOSA-N	420.487	1.131	30	1	HDEF	
C=CC[C@@H](O)[C@@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	169333950	JSWHBVQUNCYCQO-LJBUGZFQSA-N	401.459	1.836	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@H](OC(=O)[C@H](C)CC)[C@@H]12	299844380	YZCAXCLLBWHFLS-DZTACEMGSA-N	422.474	1.603	30	1	HDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](OC(C)=O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	2356480675	LYXOICOQTBVFJY-XOZGNKRKSA-N	402.443	1.686	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)COC(C)=O)C[C@](C)(O)[C@@H]1CC=C(C)[C@H]21	2356539058	ASIOTCDZQTZAME-WDHPPJNLSA-N	420.458	1.215	30	1	HDEF	
CC(=C[C@H](C)[C@@H](O)[C@H](C)C(=O)O)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O	2356559536	JXBHTGKVYMFQBT-QVPHYQLJSA-N	401.415	1.769	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CNC(=O)C(F)(F)F)[C@H]12	26490887	PYXGTUBFFIUXIS-BRLHCGTESA-N	415.364	1.476	30	1	HDEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C	95711744	YILDFJGHILQKJK-QKLQHJQFSA-N	415.534	1.520	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12)O3	2356588320	PVBVYSOUXOHMEA-SCFBQEJPSA-N	418.442	1.889	30	1	HDEF	
C=C(C)O[C@]12[C@H](O)[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	2356598070	DKDNAXCFLHJSMY-WRDILQHKSA-N	404.503	1.488	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CC[C@](C)(CO)[C@H]1CO	14817338	DLMCBELEVORZHL-IUUKJPRSSA-N	406.475	1.404	30	1	HDEF	biogenic,in-vitro
N#Cc1ccc(-c2ccc(Cl)cc2)n([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1=S	17260839	OOIZQMMAUYMGCV-NRKLIOEPSA-N	408.863	1.382	30	1	HDEF	
Cc1ccc2c(c1)ncn2CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C	58582700	MDMJEFMEHWNFDO-HOTGVXAUSA-N	416.478	1.282	30	1	HDEF	
C[C@@](CCn1ccc(-c2cc(F)ccc2F)cc1=O)(C(=O)NO)S(C)(=O)=O	84596460	UXFLRKNQCXXJPM-QGZVFWFLSA-N	400.403	1.492	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO	95798033	LGSRTSLIXAFCBQ-RZUBCFFCSA-N	410.495	1.017	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O	95914928	VYOSWDPVXMLMAE-NWNJIRAHSA-N	404.459	1.768	30	1	HDEF	biogenic,in-vitro
CC(C)(CNC(=O)c1nc(C#N)c2c(=O)n(Cc3ccccc3)ccc2c1O)C(=O)O	169710938	BSDHYFGOZVREFF-UHFFFAOYSA-N	420.425	1.863	30	1	HDEF	
O=C(CN1C(=O)C2(OCCO2)c2cc(Cl)ccc21)Nc1ccc(C(=O)NO)cc1	223272530	HZLMYJQOVVAAQU-UHFFFAOYSA-N	417.805	1.644	30	1	HDEF	
CC(C)(O)CNc1cc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)ncc1C#N	1772620266	BDUWZHPSURRDNF-UHFFFAOYSA-N	424.461	1.821	30	1	HDEF	
C=C(C)[C@H](CC(=O)OC)C1=C[C@@H]2C(=O)O[C@@H]3C[C@](C)(O)[C@H]([C@H]23)[C@]12CC(=O)C[C@@H]2O	2356585502	RTCUGKLGJQJCEB-CXIZCGPOSA-N	404.459	1.321	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@H]1SC(=NCc1ccco1)N2CC1CCCCC1	2356842514	MVGMSNBAERHBBX-FPSMNIFISA-N	407.536	1.729	30	1	HDEF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccsc1	61897490	KCINKVQLFJOCCV-SFHVURJKSA-N	403.485	1.658	30	3	HDEF	
C=C(C)[C@H]1C/C=C(/C(=O)OC)[C@@H](O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	101626996	IJDFHOFWIDWFDX-VCIQZNAFSA-N	420.458	1.918	30	1	HDEF	
C=C1CC[C@]2(C)C3=C(C(=O)[C@@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC=O)[C@@H](O)[C@H]2C1=C	197213654	YKEQKQZVQARVPS-ABOFSPKUSA-N	414.454	1.838	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](CO)[C@]3(O)C[C@@H](OC)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	238756654	QDFVQESOQXYKTD-VUSOTCELSA-N	410.463	1.247	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(CO)/C=C\[C@@H]3O[C@]3(C)C[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	299844127	FHAOJCKOQIDTRQ-USSWZAKXSA-N	418.442	1.542	30	1	HDEF	
CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@H]2C[C@H]1C(=COC)C(=O)CO	2356587842	ZKHAJCMSUJTTGZ-UENWRYSESA-N	400.475	1.794	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)CC(C)C)C[C@H](OC(C)=O)/C=C(\CO)C(=O)C[C@@H]12	14816461	PKRVXIIZNSTWTA-JEZPPIJJSA-N	420.458	1.813	30	1	HDEF	biogenic
CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC/C1=N\OC	28708594	YNNXAZSZSBFMGS-FVQJWRHTSA-N	403.414	1.369	30	1	HDEF	
CCN(CC)CCN1CC(=O)N[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	40954626	MMYZPKKKEVSKFB-OAQYLSRUSA-N	413.499	1.106	30	1	HDEF	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)[C@H](O)[C@H](O)[C@H]2C	255270937	UBJIPEORQUJGGG-SDXUQBBQSA-N	421.490	1.144	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@H](C)[C@@]34C[C@@H](O)C(C(=O)O)=C3C[C@H]2[C@]42CN1C=C[C@@H]2CNC	2356778673	ATVBHURSEZASLH-LOYXGBADSA-N	424.545	1.038	30	1	HDEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95797775	DXYARNFQKKINBF-QNWVGRARSA-N	408.498	1.372	30	1	HDEF	
CC1=C[C@H](O)[C@@H]2/C=C/CC[C@H]3O[C@@]3(C)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]13	100066239	ZVOOXIHXOLLLNG-NPLRUGMSSA-N	403.519	1.898	30	1	HDEF	
C[C@](CCc1ccc(-c2ccc3c(c2)C(=O)NC3)cc1F)(C(=O)NO)S(C)(=O)=O	169708207	UBQNRAXRGQDPNP-FQEVSTJZSA-N	420.462	1.977	30	1	HDEF	
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	254200592	RXCLXNSXZYZMNY-VINWQNLFSA-N	418.471	1.200	30	1	HDEF	
C=C1[C@H](O)[C@@]23C[C@@H]1C[C@H](O)[C@H]2[C@@]1(COC(C)=O)[C@@H](C=O)C(C)(C)CC[C@H]1OC3=O	2356680049	SDGHSGBMLDNKAV-OPCWMWMRSA-N	406.475	1.401	30	1	HDEF	
COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=Nc3cccc4ccccc34)S[C@@H]12	2356835933	KVOKEHWDMUYSQI-XXQMMXQMSA-N	415.515	1.405	30	1	HDEF	
Cc1noc(C)c1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1	61905763	DZZOQNXZKRVIDH-SFHVURJKSA-N	402.432	1.273	30	3	HDEF	
C[C@@H]1c2[nH]c(=O)c(C[S@@](C)=O)nc2C2=C(CCC2=O)[C@@]12C(=O)N(C)c1ccccc12	14587063	CHBPKOUSULUSHV-OENRJQJHSA-N	423.494	1.796	30	1	HDEF	biogenic
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)[C@@H](C)C1=O	169715184	YYPXDEWTAPOPSQ-DNSAIQABSA-N	414.447	1.066	30	1	HDEF	
C=CC(C)(C)[C@@]12C[C@]3(O)C(=O)N/C(=C/c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12	238781424	KZSZQDUCTFQAES-GMFUVEGCSA-N	405.458	1.703	30	1	HDEF	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C[C@H]2C(=O)NO)cc1	253639500	GOLRDGXHDIYHCN-SFHVURJKSA-N	405.476	1.076	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	257475511	LOQBOYSPYWSYGO-CRDMIZOPSA-N	424.490	1.744	30	1	HDEF	endogenous,in-man
CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cccnc1	28353628	HSDDYEHCQJJYDT-SFHVURJKSA-N	422.514	1.939	30	1	HDEF	
OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	169358814	KEHJMTZZVXLHOZ-WYFRYUFGSA-N	408.454	1.543	30	1	HDEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)O[C@@H]2CCOC2)C1	222076778	OICZVPWZUJVGIC-OAHLLOKOSA-N	410.434	1.576	30	1	HDEF	
COc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1	473119477	AYLQSRFNFBZNQA-RQZCQDPDSA-N	404.408	1.609	30	1	HDEF	
NC(=O)c1cc(Cl)c2c(Cl)c(C#C[C@H]3CNCCO3)n([C@H]3CCCNC3)c2n1	1857615643	UAFYSVAOAUUNBN-RYUDHWBXSA-N	422.316	1.706	30	1	HDEF	
C=C(C(=O)O[C@@H]1CC(C)=CCCC(COC(C)=O)=C[C@@H]2OC(=O)C(=C)[C@H]21)[C@H](O)CO	2356444471	WRINAAVIHYRMOF-ZRNYENFQSA-N	420.458	1.525	30	1	HDEF	
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccncc3)cc2)[C@@H]1C(=O)NO	28973798	DOOZILOLHOKUGO-IEBWSBKVSA-N	421.475	1.070	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@H]12	299844238	UZTYOOVAPGOQDZ-FUHRQSTMSA-N	420.458	1.762	30	1	HDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)COC(=O)C(=O)O)[C@H]1CC=C1C(=O)OC[C@H]1O	2356836544	LBWGMBCRIXRVEF-ZLOWFNOISA-N	422.474	1.598	30	1	HDEF	
CNC(=O)OCc1c2c(n3c1[C@H](OC(C)=O)CC3)C(=O)C=C(N1CCCC1)C2=O	28002239	CCNKTMXLKOSDPE-OAHLLOKOSA-N	401.419	1.711	30	1	HDEF	
CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1NC	28708601	DBCLUVXUMSGOHE-DTVDJLOLSA-N	417.441	1.759	30	1	HDEF	
C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COc1c(C(N)=O)ccc2ccccc12	29214916	WRELNNOINOLNAF-HNNXBMFYSA-N	400.387	1.642	30	1	HDEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	82235202	GAYZNARCACGFFH-VQIMIIECSA-N	414.506	1.253	30	1	HDEF	
C=CCN1C(=O)[C@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	104410636	UFUJVDBLKWSXDI-QOAWSLPDSA-N	423.513	1.554	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@H]1[C@H]2OC(C)=O	2356447560	WDISZEOAIVKJTA-ZPWOWQKGSA-N	420.458	1.500	30	1	HDEF	
C=C(COC(C)=O)C(=O)O[C@@H]1[C@H](O)C(C)=CC[C@H](O)C(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356473076	RQEOTJKJDMCFIQ-QTMHVTGLSA-N	406.431	1.133	30	1	HDEF	
C=C1[C@@H]2CC[C@@H]3[C@H](OC(=O)CC)[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O	5768413	VVXZWGWGAMWPOU-AHKSFZKISA-N	408.535	1.934	30	1	HDEF	
N#Cc1ccc2c(c1)c(O)nn2C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	40422852	OYGUKKKBQJAWTN-UHFFFAOYSA-N	412.427	1.323	30	1	HDEF	
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C#N)cc1)C(C)(C)C	1857534570	OXUULQVWMAOYDZ-NUDXDXSLSA-N	414.506	1.248	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@@]2(O)[C@@](C)(O1)[C@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@]12C	11678617	OHCQJHSOBUTRHG-UKVVENBFSA-N	410.507	1.520	30	1	HDEF	
COc1cc2c(cc1OC)S(=O)(=O)O[C@H](C(=O)N[C@H](C=O)Cc1ccccc1)C2	13864459	LQRZTYSMBCPWTG-YJBOKZPZSA-N	419.455	1.260	30	1	HDEF	
CCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	36124225	GZFLOSJRKROOQT-XNWPKKHHSA-N	407.515	1.990	30	1	HDEF	
Cc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)N[C@@H](C=O)Cc2ccccc2)cc1	36287342	MEDVLNVWQZGNNW-IEBWSBKVSA-N	418.540	1.985	30	1	HDEF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N(S(C)(=O)=O)[C@H]3C#N)cc2)cc1	95898298	DINYZOMRIFESDL-ZCNNSNEGSA-N	413.499	1.667	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H]([C@@](C)(O)C[C@H]3OC(C)=O)[C@@]23OC(=O)C(COC)=C13	2356529291	AEUZJLCKMSRIGV-JMMNNSKASA-N	420.458	1.455	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@@]1(C)[C@@H]2[C@@]2(CC[C@H]1OC(=O)C(=CC)COC(C)=O)CO2	2356685850	ICJKWZPWHNFBRJ-MRVUZGHDSA-N	420.458	1.455	30	1	HDEF	
COC(=O)[C@@H](C#N)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O	169721440	LMFICECOKVAVDM-OKZBNKHCSA-N	401.463	1.147	30	1	HDEF	
CC(C)NCc1cn(-c2cc3c(cc2F)c(=O)c(C(=O)NO)cn3C2CC2)nn1	1911570534	LKHRUGOEXMXHKD-UHFFFAOYSA-N	400.414	1.673	30	1	HDEF	
C=C1[C@H]2C[C@@H]3O[C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@](C2)([C@@H]3[C@]54C=O)[C@@H]1OC(C)=O	2356416911	JXRIWSKKASMDPB-IIAQYDOMSA-N	404.459	1.765	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)C(C)=CCOC(C)=O)[C@H]12	2356531550	COBQTOZVOKAIHU-ROFWYDEWSA-N	418.442	1.231	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1C[C@H]2O[C@@](C)(O1)[C@]1(C)O[C@H]1[C@@H]2O	2356628935	LPAAPNGEFDCKHG-KDXFRRIBSA-N	405.447	1.058	30	1	HDEF	
CN(C)/C=N/S(=O)(=O)c1nn2c(C=O)c(-c3ccc([N+](=O)[O-])cc3)nc2s1	6244602	PJBIYCFFSDKDFJ-OVCLIPMQSA-N	408.421	1.457	30	1	HDEF	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2nnc(-c3ccccc3)o2)[C@H](O)[C@@H]1O	13652257	QJMNHMDXWLXDFS-UBPFNZRSSA-N	404.463	1.190	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(F)cc(F)c3[nH]2)cc1	586940138	KMKPWQGMWKQWTM-UHFFFAOYSA-N	405.386	1.307	30	1	HDEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C[C@]3(C(=O)C(Cl)=C[C@H](O)[C@@H]3O)[C@H]1[C@](C)(O)C2=O	2356393664	PHXAMGFMNFACCT-MUEMUFHTSA-N	422.861	1.273	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)O1	27553876	OHCQJHSOBUTRHG-IDHPTZGCSA-N	410.507	1.520	30	1	HDEF	
CNC(=S)N/N=C1\C(=O)N(CN2CCOCC2)c2ccc(OC(F)(F)F)cc21	40918763	XVUCSRVEJRHOPH-BKUYFWCQSA-N	417.413	1.020	30	1	HDEF	
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cccc(C#N)c3)C2)nc(C)c1F	96173875	ZCEVKFOAMRRGNE-VBKZILBWSA-N	409.425	1.132	30	1	HDEF	
C/C=C(/C)C(=O)O[C@H]1CC(CO)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	137763757	CYHCRTITWHTHSY-VITIEYFVSA-N	418.442	1.566	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\CO)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	238754811	HHADEQZTJCWSAJ-GASPSRRMSA-N	420.458	1.527	30	1	HDEF	
C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299820531	CQIHROPUFYISTM-ZPMTXWBDSA-N	400.512	1.193	30	1	HDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)O	2356330512	LCOXPNVKZBRGJS-YDWUEFBCSA-N	414.520	1.858	30	1	HDEF	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356471663	UXZCDTDGPVVXFM-FZASTXCSSA-N	420.502	1.323	30	1	HDEF	
CC=C(C=C(C)C=CC=CC=C(C)C(=O)[C@]12O[C@@H]1[C@](O)(CCO)NC2=O)C(=O)OC	2356576108	OHWILISHWFHITP-FCEUIQTBSA-N	417.458	1.018	30	1	HDEF	
C=C(O[C@H]1[C@H]2CC(=O)C(O)=C2C=C[C@H]1O)C(=O)OCC(=C)[C@H](O)C(=O)CCCCC	2356718296	QEUHGZGGGPRQOJ-MRCYXTNMSA-N	420.458	1.827	30	1	HDEF	
Cc1cc(Cc2ccc(C(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	28821948	XIFKHHXNMFGMBU-PZJWPPBQSA-N	404.470	1.957	30	1	HDEF	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95709337	JWDORKHJPNTCEI-FRQCXROJSA-N	410.536	1.015	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	95898562	QGQQBUILFZGYME-UQOODKLHSA-N	415.490	1.822	30	1	HDEF	
Cc1ccccc1NC(=O)[C@@H]1C(=O)N(c2ccccc2C)C(=O)/C1=N\NC(N)=S	102918308	IWGALPMHLJKRMA-XKBVJOOISA-N	409.471	1.621	30	1	HDEF	
NC(=O)c1nc2n(c1C1CC1)C1CC(C1)c1cc(F)c(C#C[C@@]3(O)CCNC3=O)cc1-2	219502926	FDZZDVMZCOXPFV-ZUGFLLEASA-N	420.444	1.700	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)C[C@@H]3[C@H](OC(=O)CC(C)C)C[C@H](O)[C@]3(C)[C@H](OC(C)=O)[C@@H]12	2356677202	KLJZYQGJDZOIRP-XIVPZAANSA-N	410.463	1.126	30	1	HDEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O	95715205	ZWVQEPOLYSDTGJ-JTDSTZFVSA-N	424.563	1.139	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	238739477	BYUKSWNOQHMDGX-UKGUGWFASA-N	420.458	1.764	30	1	HDEF	
CCCn1c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O	587890971	HJDZCWKEKRIJLA-UHFFFAOYSA-N	423.300	1.556	30	1	HDEF	
CCCCCCCCCC=CC(=O)N[C@@H]1C[C@@]2(O)C(=O)[C@H]([C@H](OC)[C@@H]3O[C@@H]32)[C@@H]1O	2356425794	SGVOKQVCWJVGRH-QTKMSAHMSA-N	409.523	1.645	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356557481	QDFVQESOQXYKTD-LSLNHORQSA-N	410.463	1.247	30	1	HDEF	
NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCCC3)cc12	14960796	FKLXTEJVWZKEGC-UHFFFAOYSA-N	411.871	1.469	30	1	HDEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C(N)=O)cn12	28652844	MNBUNQCMLJCWQL-AWQFTUOYSA-N	416.419	1.304	30	1	HDEF	
CC(=O)O[C@H]1C[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@@H]2CC[C@@H](O)[C@@]3(CO3)[C@]12CO	31862327	YPSVWLQFDWURMS-MRYUNQLPSA-N	420.458	1.744	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO	95866235	VINBIWDYRFSFCH-ZFGGDYGUSA-N	410.514	1.762	30	1	HDEF	
CCNc1nc2ccc(C#C[C@@](C)(O)c3cc(C)on3)cc2n1-c1ncnc(N)n1	218860109	XPWVBCAWYZGUPL-HXUWFJFHSA-N	404.434	1.780	30	1	HDEF	
C#CCOc1cnc(C(=O)Nc2cnc(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1	226081463	QNCZDUQHVRCMGE-SZEPBZDZSA-N	414.372	1.173	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@@]1(C)O[C@H]1C(=O)CC(=C)[C@H]2OC(C)=O	2356685735	CMRWKFNKUIXEGC-MPINGQCISA-N	418.442	1.971	30	1	HDEF	
COc1ccc(CCNC(=O)C2=C/C(=C3/C=C(Cl)C=CC3=O)NN2)cc1OC	103918023	WEBDDHOKENBGDD-CCEZHUSRSA-N	401.850	1.870	30	3	HDEF	
N#Cc1ccc(-c2ccc(Cl)cc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1=S	17260834	OOIZQMMAUYMGCV-QEOTZNIISA-N	408.863	1.382	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(OC)C[C@@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	85722707	MEJPFLKDAHVOFR-RBBGJNRZSA-N	408.447	1.167	30	1	HDEF	in-man
C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@@H](O)[C@@H]1C(=C)[C@@](C)(OC(C)=O)CC[C@]21C	238732716	UZBXGCKWOMZMIO-KFPWLUIXSA-N	402.443	1.853	30	1	HDEF	
COc1cc(C)c(C(=O)O[C@]2(C)C(=O)C3=C(C=C(C=CCO)OC3)C[C@@H]2O)c(O)c1	2356720153	RXZVFRWOOCCTMJ-AVRDEDQJSA-N	416.426	1.718	30	1	HDEF	
CC(C)CC(=O)C1=C(O)[C@@](O)(C(=O)C[C@@H]2OC2(C)C)[C@@H](C[C@@H](O)C(C)(C)O)C1=O	15104251	ZBRPCUWVJNPMIY-XXLGZCRASA-N	412.479	1.002	30	1	HDEF	endogenous,in-man
CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)OCC	36222730	ITHJRJBUTDRAMW-JYJNAYRXSA-N	413.515	1.994	30	1	HDEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cn[nH]c2)CC1	222099672	SCJZMYOVSLFBHB-UHFFFAOYSA-N	423.456	1.888	30	1	HDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@H]1O	2356715894	VQYGTWLBWVLVST-PXQJOHHUSA-N	410.463	1.680	30	1	HDEF	
CC#CCOc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN(C(=O)OC)C2)cc1	28951464	RZISBFWRHNXABZ-IBGZPJMESA-N	424.475	1.216	30	1	HDEF	
COc1cc(C)c(C(=O)O[C@H]2CC3=C(COC(/C=C/CO)=C3)C(=O)[C@@]2(C)O)c(O)c1	40863584	BZFOKKQJMFIXDI-NQQCORKOSA-N	416.426	1.718	30	1	HDEF	
C/C(=N/N1CCNC1=O)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1	213128284	ISCCHVIRTOEBAV-RAWMCFOBSA-N	405.397	1.706	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@H]4CC[C@]3(CO)OC=C4[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356334828	NZVIXXXLIPEQIO-TWBPDQKVSA-N	418.442	1.579	30	1	HDEF	
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3c(C)cccc32)C1=O	28010247	ATXQDAVRDRMNCG-CNCHJIQNSA-N	406.394	1.413	30	1	HDEF	
COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@H]1C	2356317010	JYIBFERRNVZOGH-NZBOVIOPSA-N	407.555	1.949	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](OC(C)=O)C(C)=C1[C@@H]3O[C@@H]3[C@](C)(O)[C@H]12	2356663944	ASUISTIQHYLSGU-NDZNCUNWSA-N	418.442	1.372	30	1	HDEF	
C=C1C(=O)O[C@H]2C[C@@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	100782870	LOQBOYSPYWSYGO-UKBGCHOISA-N	424.490	1.744	30	1	HDEF	endogenous,in-man
C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1	226081954	KFLVKAJIGVJPJS-GQWAEJPESA-N	413.384	1.778	30	1	HDEF	
C=C[C@@](C)(O)[C@H]1O[C@@H](O)[C@@]2([C@@H]1OC(C)=O)[C@@H](C)[C@@H](O)C[C@]1(C)C(C)=CC(=O)C[C@H]12	238766790	PNMCHRTWOOSOEC-MRAIAUHYSA-N	408.491	1.501	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@H]1[C@H]2OC(C)=O	2356447557	WDISZEOAIVKJTA-CWGLIZQPSA-N	420.458	1.500	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	100899476	UZTYOOVAPGOQDZ-QZQSKFSRSA-N	420.458	1.762	30	1	HDEF	in-vitro
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC=C2C1=CC(=O)OC1	118938789	HWGUYGUHKLZAGR-SMXCFACLSA-N	402.487	1.818	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@@]12C	169363887	OHCQJHSOBUTRHG-PXXBUXKHSA-N	410.507	1.520	30	1	HDEF	
CC1CCN(C[C@H]2OC(CO)=CC(=O)[C@]23N[C@H](C(=O)O)Cc2cccc(F)c23)CC1	962903360	AHYOUEBSMIFKLA-KPLVRAHFSA-N	418.465	1.196	30	1	HDEF	
C=C1[C@H]2C[C@@H](C(C)(C)O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC(C)=O)CC[C@@]2(C)CC[C@H]1O	2356437519	VVVNXSUSPGKXID-MAZZSXRESA-N	412.523	1.925	30	1	HDEF	
O=C(N[C@H]1CCC[C@@H]2SCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1	27866529	HSNXSUNHPADRNW-VGWMRTNUSA-N	408.545	1.941	30	1	HDEF	
CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@@H]1N[C@@H]12	40447796	IIRVNIYHMOQXIF-MAHBXFABSA-N	400.395	1.111	30	1	HDEF	
CC(C)(O)[C@@H](NC(=O)N1CCN(c2ccc(-c3ccccc3)cc2)CC1)C(=O)NO	66078986	SIVILNBKTVDFQQ-IBGZPJMESA-N	412.490	1.830	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C(C)=C2C(=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@@H]2[C@H]1OC(C)=O	85943022	YDGBMDXNALLWDE-JYTGUGRZSA-N	402.399	1.094	30	1	HDEF	
CCOc1ccc(C[C@@H]2C[C@@H]2C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1	1772651379	HDBVIGOTKGSSOC-OLZOCXBDSA-N	411.462	1.969	30	1	HDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@H](OC(C)=O)C[C@H]1OC(C)=O	2356475343	YMPWPCCKHJEKMC-LEZSPFLNSA-N	410.463	1.680	30	1	HDEF	
C=CC(C)(C)c1[nH]c2ccc(C[C@@H](O)C(C)(C)O)cc2c1C=c1nc(O)c(=C)[nH]c1=O	2356804186	XRXRJPUJKHKSBM-LJQANCHMSA-N	423.513	1.334	30	1	HDEF	
CCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	70690466	HTBGORAUJWANQC-XXHPDZBISA-N	407.471	1.322	30	1	HDEF	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC[C@@H]1N	95590592	DKYOXVRSVLTYER-HKOMJXKTSA-N	404.398	1.332	30	1	HDEF	
C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccn(C)n3)cc21	1857631073	FSDCNNMKTJJSQA-MRXNPFEDSA-N	405.410	1.476	30	1	HDEF	
CO[C@@H]1[C@H](OC(=O)C=C[C@@H]2O[C@@H]2C)CC[C@]2(O)CO[C@](C)([C@H](O)CC=C(C)C)[C@H]12	2356334936	PYDIXUYHVOZYTI-PUHDPWRPSA-N	410.507	1.904	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)COC(C)=O)C[C@](C)(O)[C@@H]1CC=C(C)[C@@H]21	2356539060	ASIOTCDZQTZAME-XKZOZUNESA-N	420.458	1.215	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12)[C@@H]1O[C@@H]1[C@]3(C)O	2356663945	ASUISTIQHYLSGU-NERCOFDDSA-N	418.442	1.372	30	1	HDEF	
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2O[C@@H]2CCOC2)nc1	28569558	AERFMCXFXFZKNH-SECBINFHSA-N	402.354	1.729	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2OC3=O	95911196	MWJMINDXYBAFMN-SUOWKSPQSA-N	404.459	1.766	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]12CO[C@H](O)[C@H]1C(C)(C)CC[C@H]2OC3=O	2356390383	AFHCYPUZVBANMB-HPLKPVCJSA-N	404.459	1.766	30	1	HDEF	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCNC3)c21	40429678	ATYOXMQKXVJYSG-LBPRGKRZSA-N	411.466	1.194	30	1	HDEF	
N#CCCN(CCC#N)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccco1	82142283	LXIKEWONBGVZSI-HNNXBMFYSA-N	421.461	1.708	30	1	HDEF	
N#C[C@H](Cc1ccc2c(c1)c(=O)[nH]c1ccc(N)cc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219325394	VIGJRKVBPIHCQW-QRHKASNESA-N	401.470	1.955	30	1	HDEF	
O=C(O)[C@@H]1CN(CCO)CCN(CCON=C(c2ccccc2)c2ccccc2)C1	299857413	CUUQYNJOQUKLDZ-OAQYLSRUSA-N	411.502	1.766	30	1	HDEF	
CC(=O)O[C@@H]1C[C@H](C)[C@]2(C)C[C@H](C3=CC(=O)OC3)O[C@@H]3CC(=O)[C@]4(CO4)[C@]1(C)[C@@H]32	2356468630	KGKAZCQJULPZCQ-ZGLORPKHSA-N	404.459	1.969	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(CO)=C(Cl)C(=O)C3=C(C)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356722964	UYQGWIPKURAUPZ-YVEZLPLXSA-N	408.834	1.337	30	1	HDEF	
C=CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2	6343475	MFDQMEXYSHRTRS-NXNKHYCMSA-N	419.510	1.671	30	1	HDEF	
C=C(CCC=C(C)C)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O	34370167	YRYNFWXCIFYHLE-OUUBHVDSSA-N	400.468	1.637	30	1	HDEF	
Cc1nc(-c2nc(C(=O)N[C@H](C(=O)NCCC(=O)NO)C(C)C)cs2)cs1	147363580	OXNCBLKNFUGWJR-ZDUSSCGKSA-N	411.509	1.341	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)C(C)=CC(=O)[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356460083	JLBQEAAXUJNTIF-MRBCGUHKSA-N	418.442	1.971	30	1	HDEF	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC[C@@H]1N	95589511	CYSKDXJJGVXUTF-UJLHSTPFSA-N	418.425	1.722	30	1	HDEF	
CC(C)C#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	95663633	SUPMNDPPMMPPBV-HWBMXIPRSA-N	417.509	1.829	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	95795331	QFMSRDLSQPPWMX-SGIRGMQISA-N	418.493	1.425	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)C/C=C(\CO)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12	238749814	GUVXVIGSSHXLHI-JYKINDNNSA-N	420.458	1.525	30	1	HDEF	biogenic
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12)[C@@H]1O[C@@H]1[C@@]3(C)O	2356663943	ASUISTIQHYLSGU-CBKOQHFMSA-N	418.442	1.372	30	1	HDEF	
CC(=O)N1CCN(c2ncc(C(=O)NCC3CC3)c(-c3ccc(C#N)cc3)n2)CC1	82160054	YCEYFVFWXKKXFO-UHFFFAOYSA-N	404.474	1.824	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	299844240	UZTYOOVAPGOQDZ-YAXKKBQXSA-N	420.458	1.762	30	1	HDEF	
C[N+](C)(CC#CCOC1=NOCC1)CCCC[N+](C)(C)CC#CCOC1=NOCC1	1857549320	LOEPXHXLWYUNQA-UHFFFAOYSA-N	420.554	1.427	30	1	HDEF	
COc1ccc2c(c1)/C(=N\O)C(=O)N2Cc1cn(Cc2ccc(C(=O)NO)cc2)nn1	1857561503	YPMMXKMDKYIXSY-RELWKKBWSA-N	422.401	1.179	30	1	HDEF	
COc1ccc(S(=O)(=O)N(CCC(=O)NO)CCc2ccc([N+](=O)[O-])cc2)cc1	95557925	HHEPLSZEFQVUDW-UHFFFAOYSA-N	423.447	1.732	30	1	HDEF	
Cc1ncnc(N2CCC(CC(=O)N3CCOCC3)CC2)c1C#Cc1ccc(N)nc1	149258440	AFEDBZIUBHABQS-UHFFFAOYSA-N	420.517	1.627	30	1	HDEF	
C/C(Cc1ncccn1)=N\OC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1	169707524	GQMLYNXCQKUYTD-MFZKSGLQSA-N	406.446	1.616	30	1	HDEF	
CCN1[C@@H](C(=O)N[C@H](C=O)CC(C)C)Cc2cc3c(cc2S1(=O)=O)OCCO3	13864483	IEOOUUUGLBHOIM-LSDHHAIUSA-N	410.492	1.123	30	1	HDEF	
CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1N	45301094	KSZDSPPAHYDVDZ-UJLHSTPFSA-N	418.425	1.722	30	1	HDEF	
CC1(C)[C@H]2CC[C@]3(C)OB(CC[C@H](N)C(=O)NS(=O)(=O)C(F)(F)F)O[C@]13C2	170026941	AGCVSCGKRJZOKJ-TXFQPVFDSA-N	412.239	1.542	30	1	HDEF	
O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1	1772645529	MWVDRXSZUDCNPV-UFYCRDLUSA-N	422.485	1.023	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CC[C@H](O)C(C)=CCC[C@]3(COC(C)=O)O[C@@H]3C[C@H]12	2356664371	SBTZVNIBVMVSSU-GMUUUMDPSA-N	406.475	1.973	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@H]1SC(=NCc1ccco1)N2CC1CCCCC1	2356842517	MVGMSNBAERHBBX-WKULXVSPSA-N	407.536	1.729	30	1	HDEF	
CN(CC#CCN1CCCC1)C(=O)CCCNC(=O)CCNC(=O)OC(C)(C)C	40720106	CZQGGNAUFBUCRS-UHFFFAOYSA-N	408.543	1.355	30	1	HDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC/C(=N\OC)[C@@H](CN)C3)c(F)c21	71340411	LXHCMTGFJYXWJH-SEMHABDUSA-N	408.405	1.785	30	1	HDEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O	95711751	YILDFJGHILQKJK-UWVAXJGDSA-N	415.534	1.520	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@@H]2CNc3ccc(C(=O)NO)cc3C2)cc1OC	113844534	YTLNGIIFTPBPHW-ZDUSSCGKSA-N	407.448	1.138	30	1	HDEF	
CO[C@H]1CC[C@H]2CC(=O)N(C)CCN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	169340305	QIHNNQZOLWLSHY-SZMVWBNQSA-N	401.463	1.434	30	1	HDEF	
N#CC1(C(=O)N2C[C@@H]3[C@H](CCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C2)CC1	169703971	NDMMXUDYKKQNKW-RVZJWNSFSA-N	420.435	1.727	30	1	HDEF	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2nc(C#N)c(C#N)nc2[nH]1	587128552	MMICRIHRLXGKEG-UHFFFAOYSA-N	413.323	1.520	30	1	HDEF	
C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)COC(C)=O)C2	653882864	MOZHPMDNQVOFIK-PLCHWVDCSA-N	402.399	1.421	30	1	HDEF	
Cc1cc(S(N)(=O)=O)ccc1N=Cc1c(O)nc(=O)n(-c2ccccc2)c1O	1779686192	KKGOWGVUBUERBF-UHFFFAOYSA-N	400.416	1.350	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](OC(=O)C(=CCOC(C)=O)CO)[C@H]12	2356399913	KJVWRZGLXRPUHV-AQNXPRMDSA-N	420.458	1.527	30	1	HDEF	
NC(=O)CC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	26727799	ILRINFIJMBXSGP-OALUTQOASA-N	411.458	1.473	30	1	HDEF	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC(C)(C)O)cc3)[C@@H]2C1	95874374	CSFNRWVVSOUUGY-HBMCJLEFSA-N	420.575	1.383	30	1	HDEF	
N#CC1(C(=O)N2C[C@@H]3CCN(C(=O)C[C@@H](N)Cc4cc(F)c(F)cc4F)[C@H]3C2)CC1	208207900	NDMMXUDYKKQNKW-YEWDVWPNSA-N	420.435	1.727	30	1	HDEF	
Cc1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(Cc4ccc(C#N)cc4)C3)C2=O)o1	2356295784	YHORVFMMGFIFME-ICSRJNTNSA-N	420.469	1.018	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)[C@H](O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356563560	IOURGKLXEVLPNY-YNBFPDEDSA-N	420.458	1.764	30	1	HDEF	
C=C(CC=C[C@](O)(C(=O)O)[C@H](O)[C@H](C)CC)CCC(=O)[C@H]1C(=O)C[C@@H](C)OC1=O	2356634806	OFVHHCDOMZQVQV-ZREDEFPJSA-N	410.463	1.582	30	1	HDEF	
CC(=O)OCC=C(C)C(=O)O[C@@H]1C(=O)C(COC(C)=O)=C[C@H](OC(C)=O)[C@@H]1C(C)C	2356716639	SVLRTDXESNSEIT-BJLQDIEVSA-N	424.446	1.684	30	1	HDEF	
CC=CC=CC(=O)C1=C(O)C(C)=C(O)[C@]2(C)OC(=O)[C@@](C)(NC(=O)C=CC(=O)O)[C@H]12	2356849212	PTUNHLLKCWVQQV-DZFGPLHGSA-N	417.414	1.793	30	1	HDEF	
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1=S)CCCC2	136077433	RXCLXNSXZYZMNY-QFACEVIFSA-N	418.471	1.200	30	1	HDEF	
CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C	3820443	WORSVFBVUCBRIP-VNQPRFMTSA-N	408.499	1.734	30	1	HDEF	in-man
COCCOc1cc2ncnc(/N=C3/CC(=O)C(OC)=C(OC)C3=O)c2cc1OC	28530895	TZXSATRAGMUHBG-QRVIBDJDSA-N	415.402	1.782	30	1	HDEF	
C[C@]12[C@H](O)C[C@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	255200830	BRJDKRTYDQZTAY-MMZYKDMKSA-N	404.503	1.754	30	1	HDEF	
N#Cc1nc(C#N)n(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccccc1	6244587	NWDUSWKCEYLGNQ-UHFFFAOYSA-N	413.440	1.664	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4[C@@H](OC(C)=O)C[C@@H]1[C@H]2O[C@H]1O[C@@]3(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]142	101452147	AFBNZCDGSSSCST-LKXIHEMSSA-N	404.459	1.310	30	1	HDEF	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@H]3O[C@]32C)[C@@H]1C	101998218	URGUBECARCAPRI-HYPUYVJVSA-N	417.458	1.513	30	1	HDEF	
O=C1C=C(NCc2cn(CN3C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21	103154259	NMBYSNURAOTDCI-UHFFFAOYSA-N	413.393	1.585	30	1	HDEF	
C=C(C)[C@H]1C[C@H]2O[C@@](O)(/C(C)=C\C(=O)/C=C(\C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O	169310777	HMJCTYOUGGYKMA-FVYTVBHTSA-N	418.442	1.516	30	1	HDEF	
CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#CC3(O)CCCCC3)cc1-2	215776228	GJHXEJKNRBMCKS-UHFFFAOYSA-N	408.458	1.448	30	1	HDEF	
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(CC#N)on1	219415241	YNMIXWBRZBNKGR-OAQYLSRUSA-N	421.388	1.494	30	1	HDEF	
C#Cc1cccc(Oc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1	219521042	QFIDXJROTWJUOP-DHDCSXOGSA-N	401.386	1.653	30	1	HDEF	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@@H]23)cc1	95795318	KDYLLPKCSGYBGM-QZNHQXDQSA-N	410.514	1.762	30	1	HDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O	238765821	JMGNVBRWADJYSA-MSKDQIQVSA-N	422.474	1.246	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C[C@H](C)O)=CC2=CC(=O)[C@]1(C)O	2356719368	WKBBEOYRGCTFKF-PPIJTRGMSA-N	404.415	1.493	30	1	HDEF	
CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@H](C=O)C(C(=O)O)=C3C1	2356813986	BWLOIEUDZLSFSH-KXNGQVRJSA-N	402.539	1.704	30	1	HDEF	
O=C(Cc1cccs1)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40568290	QCIHYIRXTNDOQK-JKSUJKDBSA-N	406.529	1.907	30	1	HDEF	
CC(C)CS(=O)(=O)C[C@H](NC(=O)c1cc2ccsc2s1)C(=O)NCC#N	95580481	AJQHUNCVRFWZTR-LBPRGKRZSA-N	413.546	1.772	30	1	HDEF	
Cc1c([C@@H](O)CN[C@@H]2CCN(C[C@H](O)c3ccc(C#N)cn3)C2)ccc2c1COC2=O	205636807	IYPSIBVXIRMPDN-XGRCMKMKSA-N	422.485	1.363	30	1	HDEF	
C[C@](CCc1ccc(-c2ccc3c(c2)C(=O)NC3)cc1)(C(=O)NO)S(C)(=O)=O	473214398	IYYRHZAMZHSRBJ-FQEVSTJZSA-N	402.472	1.838	30	1	HDEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(N)ncnc3[nH]2)cc1	586958348	IUSBIWISKWPIJD-UHFFFAOYSA-N	407.452	1.182	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@H]1[C@@H](C)[C@H]2O	2356479191	GVODLXLNPNBYNC-GFTZULGPSA-N	422.474	1.292	30	1	HDEF	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@H]2[C@@H]1O	2356873940	YKHDLLLYHNQXPV-DSMPTJRISA-N	413.584	1.736	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@@]2(C)CO[C@H](OC(C)=O)[C@H]21)COC3=O	39596459	LDVAMGJVECPOLP-URISUBOOSA-N	404.459	1.768	30	1	HDEF	biogenic,in-vitro
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(F)ccn1	215749514	WMOYCVGPYSNHJW-NRFANRHFSA-N	410.380	1.974	30	1	HDEF	
COCCCOC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1	222076456	FGPDQCPRRJDHMZ-UHFFFAOYSA-N	412.450	1.823	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(=CCO)COC(C)=O)[C@@H]12	2356516198	OWLQZICLPSGTPU-IYWMVGAKSA-N	420.458	1.525	30	1	HDEF	
CC(=O)OCC1=C2[C@H](OC1=O)[C@H](OC(C)=O)[C@H](C)CCC[C@]1(C)O[C@@H]1[C@H]2OC(C)=O	2356607935	WRKXPKPQKPKQHU-QMTDUZIISA-N	424.446	1.612	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](OC(C)=O)C(C)=C1[C@@H]3O[C@@H]3[C@@](C)(O)[C@H]12	2356663946	ASUISTIQHYLSGU-YAGWTEKFSA-N	418.442	1.372	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(=O)[C@H](C)[C@H](C)O)C[C@@H](OC(C)=O)[C@@H]12	2356748059	QBXHZJQRALHGNV-DYJNYSHOSA-N	422.474	1.605	30	1	HDEF	
CCO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@]1(C)N	45289136	FIZNHMLPUDFYHO-ORQKMDSUSA-N	417.441	1.889	30	1	HDEF	
COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@H](O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	70454200	POGHHDUAPIJTLG-DQNJLCSRSA-N	410.507	1.248	30	1	HDEF	biogenic,in-vitro
CNC[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95732060	RMBUYXDJUXDIKM-BXWFABGCSA-N	401.507	1.178	30	1	HDEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(C)ccc3n2)c1=O	96284189	QCTNBSORTFEAEF-LJQANCHMSA-N	417.513	1.866	30	1	HDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1CC=C1C(=O)CO[C@H]1S(=O)(=O)O	2356329976	DNJFCJNUKHDRQQ-MWVHYEFZSA-N	414.520	1.858	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)[C@](O)(CO)[C@H](C)S)[C@@H]12	2356597142	VLJMGJBBVNUYSJ-OOBLHPBESA-N	412.504	1.085	30	1	HDEF	
C=C1[C@@H]2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@H]1OC(=O)/C(=C/C)COC(C)=O	238747578	FLHOOQHXTCQIJQ-LEHMWLKXSA-N	418.442	1.230	30	1	HDEF	
CNC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C	13776870	UTMWGWRRRXPAQY-PBHICJAKSA-N	402.495	1.509	30	1	HDEF	
CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1NC	28708600	DBCLUVXUMSGOHE-WTJYETQFSA-N	417.441	1.759	30	1	HDEF	
COC(=O)[C@H](CCCCN)NC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C	66075595	QIMQTJLIUOSSHE-FTEFRSOGSA-N	406.523	1.952	30	1	HDEF	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@H](c1ccccc1)CN2	82210610	HLYRWNDLQATJGC-KRWDZBQOSA-N	403.442	1.983	30	1	HDEF	
Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)NO)cc2)cc1	95920730	AEXNUUIGAXOZGM-NRFANRHFSA-N	413.437	1.242	30	1	HDEF	in-vitro
CC(C)CC(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356628126	HKSBPBVXBSYDAT-PXOJSHEMSA-N	416.898	1.547	30	1	HDEF	
Cc1c(C(=O)N2CCC(n3ccc(C#N)c3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857620073	FQQBPJJTTMDOMI-UHFFFAOYSA-N	416.445	1.667	30	1	HDEF	
CC=C(C)C(=O)O[C@H]1[C@@]23O[C@@H]2C[C@@H](OC(C)=O)[C@@H](C)[C@@]3(C)CC2=C(C)C(=O)O[C@]21O	2356532106	GNNUZBCUYRDLNT-IUIYIANZSA-N	420.458	1.945	30	1	HDEF	
CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2	95898656	LYYREMJMDQKNES-CBVHJVASSA-N	415.490	1.822	30	1	HDEF	
C=C1C(=O)O[C@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	100782868	LOQBOYSPYWSYGO-PVELCHHZSA-N	424.490	1.744	30	1	HDEF	endogenous,in-man
CC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@@H](O)[C@H]2[C@@]1(C)CO	473130119	JXTGVDBHDXFAJS-MRARYGSRSA-N	412.523	1.507	30	1	HDEF	
C=C(CO)C(=O)O[C@@H]1CC(COC(C)=O)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356495817	GDGXWVYJAZGPJE-QRVBRYPASA-N	406.431	1.137	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(=C)[C@@]1(O)CC=C(C)[C@H]21	2356588504	XDWMWDMIPCSQNB-MLOCQTGMSA-N	418.442	1.372	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@H]2COC(C=CC(=O)O)=CC2=CC(=O)[C@]1(C)O	2356719475	ZDFHVFVPRFCIRZ-ZKYUUJBMSA-N	416.382	1.363	30	1	HDEF	
CN(C)CCCNC(=S)NCCNc1nc2cc3c(cc2cc1C#N)OCO3	4964330	QBAUVOQYXLLTTM-UHFFFAOYSA-N	400.508	1.663	30	3	HDEF	
CC(C)[C@H](NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO	10450343	JCUTWTFOYUXMPS-BYPYZUCNSA-N	414.246	1.862	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356648238	UELPQYXGRIZTHA-XKZOZUNESA-N	420.458	1.764	30	1	HDEF	
COc1ccccc1CCN/C(N)=N/c1nc(-c2cnc(CNC(C)=O)[nH]2)cs1	29318081	XXVARASWXWZLRY-UHFFFAOYSA-N	413.507	1.956	30	1	HDEF	
N#CC1(n2cc([C@@H](NC(=O)N3CCS(=O)(=O)CC3)C3CCCCC3)nn2)CC1	95558565	URIFJTKYUUAVCI-INIZCTEOSA-N	406.512	1.352	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)[C@@H]12	223577814	SQSXFUQNHWCTLO-MBWLHKRJSA-N	420.458	1.810	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CCO)[C@@H]12	2356464783	BYUKSWNOQHMDGX-RYBCORMDSA-N	420.458	1.764	30	1	HDEF	
CNC(=O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NC(C)C	1772619910	OBRJOEWIXBNRHD-OAHLLOKOSA-N	424.440	1.321	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@H]4CC[C@]3(CO)OC=C4[C@@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356334826	NZVIXXXLIPEQIO-CVKLYVDHSA-N	418.442	1.579	30	1	HDEF	
CCO[C@@H]1C[C@@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)[C@@H]3O[C@]3(CO)[C@@H]2[C@@H](OCC)O1	2356697948	YHNVNIVDFFAESM-IACIXEOASA-N	424.446	1.448	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@@H]12	100899475	UZTYOOVAPGOQDZ-JNQJUSRGSA-N	420.458	1.762	30	1	HDEF	biogenic,in-vitro
CCOC(=O)[C@H](CC(C)C)N1CN/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1	103207927	BWINVJWLQHGPCH-AWEZNQCLSA-N	412.878	1.883	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)CC(C)C)[C@H]1[C@@H](C)[C@H]2O	2356441220	JZZXHIGYDDCVDC-BYQOZTKQSA-N	424.490	1.372	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)C(C(=O)OC)=CCC[C@@]1(C)O[C@@H]21	2356581082	JXROUJXCPKQFHH-ALPQHIHASA-N	406.431	1.374	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)COC(C)=O)[C@@H]12	13323957	OWLQZICLPSGTPU-CTFXLQMFSA-N	420.458	1.525	30	1	HDEF	biogenic
Cc1ccc(S(=O)(=O)/N=C(\O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1	13808307	WEACEEZKOJLZFG-UHFFFAOYSA-N	422.419	1.514	30	1	HDEF	
CS(=O)(=O)Nc1ccc(C(C(=O)NO)c2ccc(NS(C)(=O)=O)cc2)cc1	45286163	NDCGISZPOIMWEF-UHFFFAOYSA-N	413.477	1.067	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CO)[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	107131742	LQQVURUBFJKELJ-TWGUMGITSA-N	422.474	1.605	30	1	HDEF	
NC(=O)c1cnn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12	587890631	AFOMLLAXHFDKJM-UHFFFAOYSA-N	402.241	1.845	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356434980	MEJPFLKDAHVOFR-DNUSTOCVSA-N	408.447	1.167	30	1	HDEF	
COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCC/C=N/N=C(N)N)c1	27315358	OVTINMISLFADJH-ODCIPOBUSA-N	406.464	1.799	30	1	HDEF	
COc1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1	64559458	VRGMRKNAXIYVGL-JOCHJYFZSA-N	405.410	1.290	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	1857742361	VWPIHGHCEVEOCF-UJMJUFQRSA-N	406.431	1.721	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC)=C31)O2	2356651161	DDXJDWSBLGDVFX-JWOSDPRPSA-N	408.447	1.925	30	1	HDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@H]1O	2356715892	VQYGTWLBWVLVST-CEGNMAFCSA-N	410.463	1.680	30	1	HDEF	
CNC[C@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95731738	RMBUYXDJUXDIKM-GPMSIDNRSA-N	401.507	1.178	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@H]21	2356464813	CYHCRTITWHTHSY-OQBVHNQKSA-N	418.442	1.566	30	1	HDEF	
C=C(CC=C[C@](O)(C(=O)O)[C@H](O)[C@H](C)CC)CCC(=O)[C@@H]1C(=O)C[C@@H](C)OC1=O	2356634805	OFVHHCDOMZQVQV-QHFMHODHSA-N	410.463	1.582	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1SC(=NCc1ccco1)N2CC1CCCCC1	2356842515	MVGMSNBAERHBBX-MDMSPXHWSA-N	407.536	1.729	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)NO)cc1	26181867	MOIWKKQNXIXITK-CQSZACIVSA-N	417.484	1.152	30	1	HDEF	
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC[C@H]1NC	28708571	IFZGDCLRKBGXGN-DSDXLYQOSA-N	417.441	1.759	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	103554511	RTTZVQOUFITRBN-BEQCSDHQSA-N	420.458	1.524	30	1	HDEF	biogenic,in-vitro
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(-c3n[nH]c(C4CC4)n3)n1CCO2	215767632	NVIUGDCICIHXMY-UHFFFAOYSA-N	418.457	1.826	30	1	HDEF	
CS(=O)(=O)N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1	221141045	TXBSXFKJVWHOHM-PEYYIBSZSA-N	420.470	1.647	30	1	HDEF	
CN1CCOc2ccc(S(=O)(=O)Nc3ccc4c(c3)/C(=N/NC(=N)N)CC4)cc21	45284811	JPIZXNVPMUUAEV-CJLVFECKSA-N	414.491	1.449	30	1	HDEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)C	95712441	CDFLZEIXHHMZCJ-CSODHUTKSA-N	408.502	1.658	30	1	HDEF	
CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	95898556	QGQQBUILFZGYME-VTCANLHHSA-N	415.490	1.822	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc3c(ncn3C)c2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	169332978	MUNVTEPUQYCYQU-FADJQZQSSA-N	400.431	1.724	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(=CC)CO)[C@@H]12	2356477306	RDZDKJXIRQNZFT-RYBCORMDSA-N	420.458	1.764	30	1	HDEF	
COc1cccc2c1C(=O)[C@]13C=CC4=C(C(=O)[C@H](O)[C@H](C)[C@@H]4OC(C)=O)[C@@]1(C3)C2=O	2356781154	IABFCFVKJYQRCS-FBZDMKBVSA-N	408.406	1.829	30	1	HDEF	
CC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@@H]2[C@H](N)C1=O	5892603	LUYXWZOOMKBUMB-CKRFGLGXSA-N	411.410	1.265	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(OC)c(CSC[C@@H](NC(C)=O)C(=O)O)c2O)C1=O	15215934	DGYGIAQKHJSFNM-GFCCVEGCSA-N	423.443	1.523	30	1	HDEF	biogenic
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C	70454197	DUAQCTANPNATFA-UVNXTJPKSA-N	406.475	1.822	30	1	HDEF	biogenic,in-vitro
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(Br)cc1	169348302	IBPXYGJUPZPJQF-KBPBESRZSA-N	423.267	1.434	30	1	HDEF	
CCOC(=O)[C@@H]1C=C2C(=O)N3C=CC=C[C@@H]3N=C2N(Cc2ccco2)/C1=N\C(C)=O	95798544	WQIYNNILMREHCU-AWBIDYJKSA-N	408.414	1.796	30	1	HDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)[C@@H](OC(=O)[C@@]4(C)O[C@H]4C)CC[C@@]4(CO4)[C@@H]3[C@@H](OC(C)=O)[C@H]12	238737359	CMZLEIIWKXKLMG-FSQLGYFPSA-N	420.458	1.694	30	1	HDEF	
C[C@H]1/C(=C/C(=O)N(C)CCO)CC[C@H]2[C@H]1[C@@H](O)C[C@H]1[C@@](C)(C=O)[C@@H](O)CC[C@]21C	238756101	MBPDKKVYCDQLOL-PQTOTZOPSA-N	407.551	1.773	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cnc4ccccc4c3[nH]2)cc1	586939802	FVJJDWPWOKGGLL-UHFFFAOYSA-N	420.454	1.577	30	1	HDEF	
CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccccc2c(=NCCCC(=O)NO)[nH]1	1857541773	OQBTZSPSRKQWJQ-ZDUSSCGKSA-N	421.465	1.979	30	1	HDEF	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C)c(O)c(/C=N/NC(=S)NC)c1	1857762178	AKDGNRTVQDKGKP-CSLHCHJMSA-N	405.480	1.319	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)C(C)=CC)[C@H]1C[C@H]2O	2356459400	KFWOFWGINGAOHD-GVHUKWMESA-N	408.447	1.046	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@@]1(C)O[C@H]1C[C@@H](OC(C)=O)C(=C)[C@H]2O	2356521906	QIRCZVRQPIFQDK-YXHXERERSA-N	420.458	1.762	30	1	HDEF	
C=CC(C)(C)[C@]12C[C@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@H]1N(C=O)c1ccccc12	2356718848	IARYZEMKPILIFA-ZEYPLWLESA-N	417.469	1.934	30	1	HDEF	
CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1N(C)C	28708627	OPURPCVIFPDDQF-PFRBSUFTSA-N	417.441	1.711	30	1	HDEF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@H](C=O)C(C(=O)O)=C3C1	2356665982	HTZWPAKRURQJIM-NZYONPFJSA-N	400.523	1.828	30	1	HDEF	
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12	73197954	MHDUMDWFTNDKTK-VXLYETTFSA-N	414.403	1.777	30	1	HDEF	
COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)C[C@H]2C(=O)NO)cc1	13818585	OOCSYABQMHKMLM-SFHVURJKSA-N	419.459	1.127	30	1	HDEF	
O=C[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	36287371	CSBNXBZZBDQHGB-PKOBYXMFSA-N	404.463	1.905	30	1	HDEF	
Cc1nc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@H](O)CO3)no1	219454514	PVHXTQBIEWDJMW-HXPMCKFVSA-N	412.427	1.285	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C(=O)OC)C[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	2356433962	ZXPYTEJDGFBPMI-SMNAOCAHSA-N	406.431	1.374	30	1	HDEF	
O=C([C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=Nc3ccc4c(c3)OCO4)S[C@H]12)N1CCCCC1	2356667253	UVROSUFARPHXIZ-FRULXJFHSA-N	419.503	1.231	30	1	HDEF	
Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(CCC#N)c2=O)c2ccccc21	4238921	IUWLVODOLJPCEL-UHFFFAOYSA-N	414.473	1.668	30	1	HDEF	
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@@H]12	7998568	NZSHQNUZJOFWFT-HHLLVUEASA-N	414.502	1.968	30	1	HDEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C	95702509	YSSZQGHVSYAIPH-YRNRMSPPSA-N	406.548	1.778	30	1	HDEF	
C[C@@](CCc1ccc(-c2ccc3c(c2)C(=O)NC3)cc1F)(C(=O)NO)S(C)(=O)=O	169708206	UBQNRAXRGQDPNP-HXUWFJFHSA-N	420.462	1.977	30	1	HDEF	
CS(=O)(=O)N[C@@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1	221141157	TXBSXFKJVWHOHM-SGIREYDYSA-N	420.470	1.647	30	1	HDEF	
O=C(NO)c1cccc(-c2cn([C@@H]3C[C@@H](CO)N(CCc4ccccc4)C3)nn2)c1	653723905	LIMXAXNNYRTMIA-UXHICEINSA-N	407.474	1.915	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC[C@]3(C)O[C@]23[C@H]2OC(=O)C(COC(C)=O)=C21	2356424952	AITOUDBWMUPZHE-JMPZWHHMSA-N	420.458	1.742	30	1	HDEF	
O=C(CNS(=O)(=O)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1)NO	96284922	APPNLLFVKPQJGQ-UHFFFAOYSA-N	420.365	1.948	30	1	HDEF	
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/CO)CO)[C@@H]12	105558694	XYPJAWWDSQFSQA-VFDFDHHESA-N	420.458	1.525	30	1	HDEF	biogenic
COC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc2ccccc2)[nH]1	1857601057	HNIZDEUYJONYJM-LPHOPBHVSA-N	413.474	1.872	30	1	HDEF	
C=C1[C@H](O)[C@@]23C[C@@H]1C[C@H](O)[C@H]2[C@]1(COC3=O)[C@@H](CO)C(C)(C)CC[C@H]1OC(C)=O	2356523932	KHLHJVGCDLVING-WHDHUZAQSA-N	408.491	1.194	30	1	HDEF	
C[C@@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	95875010	XLQHVCDYKWBXSI-JMBSJVKXSA-N	419.525	1.879	30	1	HDEF	
Cc1ccc2c(c1)/C(=N/n1cc(O)n(CCCCN3CCN(C)CC3)c1=O)CCO2	169721364	NHUQNKGXTKKUKJ-FCDQGJHFSA-N	413.522	1.726	30	1	HDEF	
C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cncc(N)c3)cc21	1857745190	WDLZRMDUPKYHGU-SFHVURJKSA-N	417.421	1.720	30	1	HDEF	
C=C1C(=O)[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H]1O[C@]12C	2356783687	LWZIBQYIQKTBQF-CWTSUDHESA-N	416.426	1.438	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@@H](O)[C@@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	5341520	COBQTOZVOKAIHU-JYMRTOMYSA-N	418.442	1.231	30	1	HDEF	
C/C(O)=N/S(=O)(=O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCCc1ccccc1O	27524647	MMZPGJCJHDEWEI-VDHUWJSZSA-N	417.480	1.222	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	95898655	LYYREMJMDQKNES-JZGRTCEGSA-N	415.490	1.822	30	1	HDEF	
C[C@@H]1NS(=O)(=O)c2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc21	1772657149	BYXNEKGOGSKHAW-RWSFTLGLSA-N	416.463	1.180	30	1	HDEF	
CNC[C@@H](Nc1ncnc2c1=C[C@@H](c1ccc(C#N)cc1)CC=2C(N)=O)c1ccccc1	167078702	SKNOUMVTNJSHIO-SIKLNZKXSA-N	424.508	1.325	30	1	HDEF	
CC(=O)O[C@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@H]2CC[C@@H](O)[C@@]31CO1	195355430	XUTVYBGHJNBZLU-MRYUNQLPSA-N	420.458	1.744	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	257397835	COBQTOZVOKAIHU-OSHPMBQPSA-N	418.442	1.231	30	1	HDEF	
CCCCCCCCCCC[C@H](O)[C@H](O)C(O)=C1C(=O)O[C@H]([C@H](O)C(=O)O)C1=O	2356488878	CEQWXQJYDPPTEF-ZUXXIDCJSA-N	416.467	1.381	30	1	HDEF	
CCC=C[C@@H]1O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@H]2O	2356609276	UCUHTBUWKCQZNJ-QWSUUYCKSA-N	413.426	1.048	30	1	HDEF	
NC(N)=NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1	13470492	TXWFROAATAZXFK-XFFZJAGNSA-N	414.472	1.664	30	1	HDEF	
COc1ccc(N2CCN(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)CC2)cc1	73314133	UPIWQKZYNWDFBS-BJMVGYQFSA-N	417.487	1.725	30	1	HDEF	
C=CC(C)(C)c1[nH]c2ccc(C[C@@H]3OC3(C)C)cc2c1/C=c1\[nH]c(=O)c(=C)[nH]c1=O	85564497	XMXFNKUBZDSBML-OVCORXIESA-N	405.498	1.967	30	1	HDEF	
O=C(c1cnccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	95797094	VCUIMTGMOAETOU-RZUBCFFCSA-N	402.454	1.049	30	1	HDEF	
CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(C#CCOC)cc2)cc1	225121487	NREUSUOSSDKUQP-IBGZPJMESA-N	409.442	1.044	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]3C(CO)=CC(=O)C3=C(C)C[C@H](OC(=O)Cc3ccc(O)cc3)[C@H]12	238750830	UMVSOHBRAQTGQI-AGOPTVSRSA-N	410.422	1.782	30	1	HDEF	
CN1[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)ccc2S1(=O)=O	13864476	ICVMQKWIUIJYIR-IRXDYDNUSA-N	406.891	1.812	30	1	HDEF	
O=C(N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cccc(O)c1	40810634	WVRWZKFANICORW-IAGOWNOFSA-N	402.472	1.623	30	1	HDEF	
CC(C)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccccn4)CC(=O)N3[C@H]2CO)cc1	95795851	KCDGTZPYCFMYSV-FUPPJEDESA-N	403.482	1.900	30	1	HDEF	
CC1(C)CCC[C@]23C(=O)O[C@H]([C@@H](C(=O)O)C4=C2C(=O)[C@]2(C)C(=O)C[C@](C)(O)[C@H]42)[C@@H]13	238753528	WIPKTIQWGKMDAB-KBXADXSKSA-N	402.443	1.665	30	1	HDEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(=O)C(C)C)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@@H](O)[C@H]1[C@@H](O)[C@@H]73	255200095	BKHLAQWOXOLRLR-NBNRPSMLSA-N	415.530	1.086	30	1	HDEF	
Cn1c(O)c([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(C=O)cc2)c(=O)n(C)c1=O	299832380	LSEQFIUZZZZNNP-INIZCTEOSA-N	412.442	1.935	30	1	HDEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12COC(CN1CCOCC1)=CC2=O	587594571	MXCRWLPWDXCDEB-NFBKMPQASA-N	423.421	1.908	30	1	HDEF	
C=C(NNC(N)=S)[C@@H]1C(=O)OC(C)=C[C@]12N[C@H]1CC[C@@H]1c1ccc(OC)cc12	962991613	DOAMUEBFLBMYEV-XNWPKKHHSA-N	400.504	1.668	30	1	HDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1C(=O)CO[C@H]1S(=O)(=O)O	2356329978	DNJFCJNUKHDRQQ-UFGPKIGGSA-N	414.520	1.858	30	1	HDEF	
CN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N	28253977	KGKAGNZVPHWNBZ-GUDVDZBRSA-N	415.538	1.189	30	1	HDEF	
N#C[C@H](Cc1ccc(N2CCN3C(=O)CC[C@@H]3C2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	221934894	WUHKLQRFFJWQAC-JAZLEBMFSA-N	407.518	1.189	30	1	HDEF	
COc1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc1	299823764	UOYGURJJPUNZDR-UDWIEESQSA-N	417.491	1.239	30	1	HDEF	
CC=CC1=C(OC)C(=O)[C@@]2(C(=O)c3c(OC)cc(OC)cc3C(=O)OC)O[C@H]2O1	2356750811	GBCJTWIBFDWTAP-WOJBJXKFSA-N	404.371	1.802	30	1	HDEF	
N#Cc1ccc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=S	254224411	OOIZQMMAUYMGCV-DRRXZNNHSA-N	408.863	1.382	30	1	HDEF	
CC=CCCCCCCC=CC(=O)N[C@@H]1C[C@]2(O)C(=O)C=C[C@H](OC)[C@@H]2O[C@@H]1O	2356826588	HYAAONWBPLQURA-VDWMVFLBSA-N	407.507	1.936	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CC)[C@@H](O)[C@@]2(C)O1	27553879	ZJDCOSLEXQHQRD-GLCHDCENSA-N	424.534	1.910	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\CO)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	156891298	SKJJPOYYPMEUNU-ZUVSQNSOSA-N	420.458	1.525	30	1	HDEF	biogenic
CNC[C@@H](Nc1ncnc2c1=C[C@H](c1ccc(C#N)cc1)CC=2C(N)=O)c1ccccc1	167078920	SKNOUMVTNJSHIO-DENIHFKCSA-N	424.508	1.325	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@](C)(O)[C@@H](C)OC(=O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356744051	YKOIYJGATBCXHF-RZIPGOEVSA-N	422.430	1.146	30	1	HDEF	
C[C@@H]1NCCN(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1C(=O)NO	13539421	SHBOXSNAYNDDGN-KBXCAEBGSA-N	405.476	1.122	30	1	HDEF	
CN(CC#CCN1CCCC1)C(=O)CCCCCNC(=O)CNC(=O)OC(C)(C)C	27850346	GABPDMYCKPCZNM-UHFFFAOYSA-N	422.570	1.745	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(C)=O)C[C@H](OC(=O)C(=CCO)CO)[C@@H]12	2356419868	HUECRIVMVDCTHS-AABGKKOBSA-N	420.458	1.527	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@]1(C)C(=O)C2=C(C=C(C=CC(=O)O)OC2)C[C@@H]1O	2356719217	QPTACLRMSGFDEE-HRAATJIYSA-N	416.382	1.507	30	1	HDEF	
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F	68153020	ZPAVWCJTQRQRQL-VOJFVSQTSA-N	415.454	1.194	30	1	HDEF	in-vitro
C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@@H](O)CC(=O)O)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O	85488202	FHNHBFMCHOREPJ-GPBSYSOESA-N	411.543	1.071	30	1	HDEF	biogenic,in-vitro
C=C(C)C(=O)O[C@@H]1C[C@]2(COC(C)=O)O[C@@H]2CCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]21	2356656061	OYWLTVRYTDIQRM-PDOZGGDVSA-N	406.431	1.375	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	4098086	QGXSKKOWDFZPIV-CXDYXSGLSA-N	420.458	1.762	30	1	HDEF	biogenic,in-vitro
CCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cc(C)c(=O)[nH]c1=O	43598225	RODPFHDKOVCRPV-XPYUAMARSA-N	412.483	1.148	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)CC(C)C)[C@@](C)(O)[C@H]1[C@H](OC(C)=O)C=C(C)[C@H]21	238736876	NORZIJGYGVHETR-JIVPAQSJSA-N	422.474	1.292	30	1	HDEF	
O=C1c2cccc3c2[C@@]2(Oc4ccc(O)c5c4[C@@](O3)(O2)[C@@H]2O[C@@H]2[C@@H]5O)[C@H]2CCC[C@]12O	2356646769	PGWYTUHCGYSVOJ-OQCZUSGUSA-N	422.389	1.741	30	1	HDEF	
CC(=O)[C@@H]1C[C@H](O)[C@]2(C)[C@]3(O)C(=O)C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC(=O)[C@]12C	2356817699	DMRGTRXELXADPE-OZRAFBLZSA-N	418.530	1.985	30	1	HDEF	
CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC=O)CCCN=C(N)N	29311802	BGXMJBRSMCYYBS-ROUUACIJSA-N	419.526	1.107	30	1	HDEF	
O=C(CNS(=O)(=O)c1ccc(OCc2cccc(OC(F)(F)F)c2)cc1)NO	96284918	RMRVSLSYZNRHKL-UHFFFAOYSA-N	420.365	1.948	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)CC(C)C)C[C@H](OC(C)=O)/C=C(/CO)C(=O)C[C@@H]12	169360319	PKRVXIIZNSTWTA-JLSYYUQOSA-N	420.458	1.813	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(=C)[C@]1(O)CC=C(C)[C@H]21	2356588503	XDWMWDMIPCSQNB-BKVBLMHDSA-N	418.442	1.372	30	1	HDEF	
C=C[C@H](OC(=O)c1ccccc1)[C@@]12CO[C@@H]([C@H](CNC(=O)c3ccccc3)O1)[C@H]2O	2356705263	CRKQEASDORHGNK-BCYLSMINSA-N	409.438	1.725	30	1	HDEF	
C=C(C)[C@@H]1CC(=O)[C@]2(C(=O)OC)[C@H](OC)C(=O)C3=C(C)C[C@@H]4OC(=O)[C@H]([C@@H]34)[C@@H]2C1	2356790376	FMUPRXNHWDFIHK-SXWCWQAFSA-N	402.443	1.793	30	1	HDEF	
C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)ccc(C3=CC[C@H](O)[C@H](C)O3)c1C2=O	2356796291	NBYDPDSCCMCUBB-ODOCGEAYSA-N	412.394	1.681	30	1	HDEF	
COc1ccc2c(c1O)N(C(C)=O)[C@H]1C[C@@H]3CCN(C)CC[C@@]21C(=O)[C@]31O[C@H]1C	84651906	PCKNNBQTKQWZDD-JIYRDRQMSA-N	400.475	1.846	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@H](O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21	169645167	JXROUJXCPKQFHH-NWNQHXKHSA-N	406.431	1.374	30	1	HDEF	biogenic
COC(=O)[C@H](CCC(=O)NO)NC(=O)CCCCC(=O)Nc1ccc(OC)cc1	1772592894	ZHLAPIUYSSONKV-HNNXBMFYSA-N	409.439	1.138	30	1	HDEF	
CO[C@@H]1[C@H](OC(=O)C=C[C@H](O)[C@H](C)O)CC[C@]2(CO2)[C@@H]1[C@]1(C)O[C@@H]1CC=C(C)C	2356613530	PBVLBMJXKARLBU-BFAKMYJDSA-N	410.507	1.904	30	1	HDEF	
CC(=O)c1cn([C@@H](N=C(C(=O)O)[C@@H](O)Cc2ccccc2)C(C)C)c(CO)cc1=O	2356721742	NLTBWOYMJODYQC-PZJWPPBQSA-N	414.458	1.827	30	1	HDEF	
C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	13478875	DKTGSDOVAVZDAS-LHWHXYJMSA-N	421.457	1.620	30	3	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	523042438	UELPQYXGRIZTHA-LPOBGAQFSA-N	420.458	1.764	30	1	HDEF	biogenic
CCCCCC[C@H](O)C(=O)O[C@H]1[C@@H]2[C@@H](CC1(C)C)[C@@H](O)[C@@]13O[C@@H]1[C@@H](O)[C@@]1(CO1)[C@@]23C	14970431	TUOPMMVYGZYWAF-TYCHMMSCSA-N	424.534	1.554	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4cc[nH]c4c3)NC(=O)NC1=O)C2	64559039	QBBIIQFBUDNRQD-HSZRJFAPSA-N	414.421	1.762	30	1	HDEF	
N#Cc1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	101726540	DEBCZLUEWCZCBY-UHFFFAOYSA-N	421.778	1.341	30	1	HDEF	
CCO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@H]1CN	217114799	KOBADWSPGIBBLM-AVGNVWJESA-N	420.416	1.909	30	1	HDEF	
CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(C#CCOC)cc2)cc1	225121532	NREUSUOSSDKUQP-LJQANCHMSA-N	409.442	1.044	30	1	HDEF	
O=C(c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1)N1CCN(CCO)CC1	587192137	RKXDDJPVTKXDRW-UHFFFAOYSA-N	407.474	1.864	30	1	HDEF	
C/C(=C\C[C@@]12OC[C@H]3C[C@@H](C1=O)[C@@H]1O[C@]14C(=O)c1c(O)cccc1O[C@]324)CC(=O)O	1857571496	IIPWIVOPSCAKKR-QJSCGQRLSA-N	412.394	1.643	30	1	HDEF	
C=C1[C@@H]2CC[C@@H]3[C@@H](O)[C@@]2(C[C@@H](OC(C)=O)[C@@]2(O)[C@H]1[C@@H](OC)[C@H](O)C2(C)C)C[C@@]3(C)O	1857629307	BNPCEQAFFFCRCJ-PYTXENDMSA-N	424.534	1.169	30	1	HDEF	
CCC[C@H](C)C=CC(=O)[C@](C)(O)CC[C@H](O)[C@](C)(O)[C@H](O)C[C@@H](O)[C@@](C)(O)CC	2356516283	ROJKRLZBQTVDQH-POYSHKPISA-N	418.571	1.464	30	1	HDEF	
C#CCNC(=O)C[C@@H]1c2[nH]c(=NCC=C)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356559149	YODPVLUQZRSXRG-XZKAFTKBSA-N	417.575	1.718	30	1	HDEF	
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)CN	2356566848	XEXJOPLDBYLHLY-RDVBVLFPSA-N	419.518	1.291	30	1	HDEF	
O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCS)C(=O)O	13739926	RSYIFQNOJNLNAN-MSOLQXFVSA-N	416.499	1.682	30	1	HDEF	
CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O)C(=O)O	13779368	BEZIZHUQNFZUES-HOTGVXAUSA-N	414.370	1.276	30	1	HDEF	
C=C(C)C(=O)O[C@H]1CC(CO)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	14816818	MPVMGEKZWJBZHH-WNXQOTDXSA-N	404.415	1.176	30	1	HDEF	
N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C/C1=N\OCCF	26377552	JHVUEJNIPRSDFC-CBOPYVSYSA-N	424.379	1.802	30	1	HDEF	
NCCCn1cc(CNc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)nn1	29047742	VYBKJKUFXIAVJM-UHFFFAOYSA-N	417.514	1.425	30	1	HDEF	
C=C[C@@]1(C)C[C@@H](O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	40421435	VEIWENYQIDHOIY-FVCPACNYSA-N	412.523	1.312	30	1	HDEF	
C=CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2C)cc1	72118194	VEWXOYYSRUHCPZ-RQXATKFSSA-N	406.500	1.727	30	1	HDEF	
CC(C)C[C@H](NC(=O)c1cccc(NC(=O)N2CCN(C)CC2)c1)C(=O)NCC#N	82061351	VTBAMYZHHBHQLO-SFHVURJKSA-N	414.510	1.250	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1	95794946	JSCPLXPGRJXWAZ-XJUOHMSHSA-N	424.522	1.211	30	1	HDEF	
C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cn2)cc1	169316606	KTLVWUGSSBROGK-XCHCQHLDSA-N	409.458	1.140	30	1	HDEF	
CCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OC[C@H](N)C(=O)O	473137257	XLFMXEPONOVGCN-KGLIPLIRSA-N	413.404	1.577	30	1	HDEF	
COC(=O)c1nn(CC(N)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587885409	HBZPSLQUNSTZIU-UHFFFAOYSA-N	423.256	1.172	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12	2356648767	PGEROJAKJWOTSP-ZRIUAFCFSA-N	420.458	1.762	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(=O)CC)[C@@]2(C)O1	27555305	BCLVIIAXLNEFOX-MDPFJFIBSA-N	424.534	1.910	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	137702314	AFHCYPUZVBANMB-YOUWFLLPSA-N	404.459	1.766	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)[C@@H](O)/C=C(\C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	238740144	RTTZVQOUFITRBN-FOBGNBPUSA-N	420.458	1.524	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)C[C@H]3OC(C)=O	257414191	FFEWGNMVSRKASV-LCOBDCOHSA-N	408.447	1.801	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	95898561	QGQQBUILFZGYME-SOHDHNSJSA-N	415.490	1.822	30	1	HDEF	
C=C1[C@H](OC(=O)C(C)C)[C@]23C[C@@]4(O)[C@@H]5[C@@]6(C)CCC[C@]57[C@H]([C@@H]2C[C@@]1(O)[C@H](O)[C@@H]73)N4C6	103109541	XSDJVVZNKHIOBC-BUVTXSIQSA-N	415.530	1.435	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\COC(C)=O)C[C@]1(CO1)[C@@H]1[C@@H](O)C=C(C)[C@@H]12	238763355	COBQTOZVOKAIHU-JEMZGUFXSA-N	418.442	1.231	30	1	HDEF	
N#Cc1c(N)ncnc1N[C@@H](CCO)c1nn2cccc2c(=O)n1-c1ccccc1	1772577553	GVWHXKSBBIZYGT-HNNXBMFYSA-N	402.418	1.265	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(CO)C[C@H](OC(=O)C(=CC)COC(C)=O)[C@H]12	2356572611	GUVXVIGSSHXLHI-YSTOQKLRSA-N	420.458	1.525	30	1	HDEF	
CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@H](C)[C@H]12	2356735995	XMNJPMKZYYHSAJ-PTCFYQEESA-N	416.898	1.547	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@H](C)C(N)=O)C(=O)[C@@]12C	2356763794	RQQZUURROCFJTM-BTKVJGODSA-N	414.414	1.032	30	1	HDEF	
C=C(C)[C@@H]1CC[C@@]23O[C@H]2[C@@H](C[C@](C)(O)C=C2C=C(C(=O)OC)[C@@](OC)(C1)O2)OC3=O	2356798279	PBJQENJBNWACML-FUWOCPADSA-N	420.458	1.923	30	1	HDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2/C=N/OC	26972502	ZDIJDEOQXSNZIK-NMZMLHJNSA-N	421.409	1.766	30	1	HDEF	
CC(C)COc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N	38145050	XRHSVYXJHZMCCY-UHFFFAOYSA-N	402.476	1.904	30	1	HDEF	
Cc1nc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)cn1C	215748678	DCJDHAIIIILFFK-OAQYLSRUSA-N	409.421	1.482	30	1	HDEF	
O=C1C=C(CO)O[C@H](CN2CCOCC2)[C@@]12c1ccc(F)cc1C[C@H]1CCCN12	963101578	LJNLRPHBCNOPGB-ZPMCFJSWSA-N	402.466	1.218	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	1857742031	URGUBECARCAPRI-GERIFQPZSA-N	417.458	1.513	30	1	HDEF	
C[C@@H]1C(=O)NC2=CC(=O)C=C(C2=O)[C@@H](Nc2ccccc2C(=O)O)CC=CC=C[C@H]1O	2356840327	MPVQPROGFMSZBU-YHJVDBJQSA-N	422.437	1.757	30	1	HDEF	
O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCCOC1	590141	MRSUSKBPRPSZTK-GOSISDBHSA-N	410.423	1.951	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)C2=CC(=O)[C@](C)(O2)[C@H]1OC(C)=O	85690341	ZGWLGOOKDGKGSZ-GHDNZMBXSA-N	402.399	1.706	30	1	HDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](NC)/C(=N/OC)C3)c(F)c21	95591246	DZZOBJVLDNUPHQ-ODSPIHKRSA-N	408.405	1.798	30	1	HDEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O	95711742	YILDFJGHILQKJK-FUHIMQAGSA-N	415.534	1.520	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccnc(Cl)c3[nH]2)cc1	586940494	UQMDDSVCNSSNNI-UHFFFAOYSA-N	404.839	1.078	30	1	HDEF	
O=C(NO)[C@@H](CO)OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1	653712801	POYKTANVTHQRFM-JOCHJYFZSA-N	410.470	1.302	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](OC(=O)C(=CC)COC(C)=O)CC[C@]3(CO3)[C@@H]21	2356685851	ICJKWZPWHNFBRJ-NJOKITKISA-N	420.458	1.455	30	1	HDEF	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	36381073	KEHJMTZZVXLHOZ-JNMTVZCOSA-N	408.454	1.543	30	1	HDEF	
NNC(=S)N/N=C/c1c2ccccc2c(/C=N/NC(=S)NN)c2ccccc12	43919825	MUUBLXAMJBCBDQ-VGENTYGXSA-N	410.532	1.336	30	1	HDEF	
CO[C@@H]1C(=O)C(C(C)=O)=C(O)[C@@]2(O)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@H]12	100303010	KIDUWMLDPAHEJH-NHTJXEOOSA-N	414.366	1.042	30	1	HDEF	in-vitro
C/C=C(/C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@]2(O)[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	144518469	DOLGSWNTGPHAQN-XHGSNOJXSA-N	418.442	1.708	30	1	HDEF	
N#Cc1ccc(N(CCc2coc3ccc(OS(N)(=O)=O)cc23)n2cnnc2)cc1	473135994	MLFXPOYOMCTETM-UHFFFAOYSA-N	424.442	1.991	30	1	HDEF	
CCCCCCCCCCCCS(=O)(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21	1857553848	XDJAVDJDXMMQLX-DFBDCSAJSA-N	421.556	1.565	30	1	HDEF	
NNS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587897276	VRAVIRGQCIIQBL-UHFFFAOYSA-N	412.298	1.856	30	1	HDEF	
N#Cc1cccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)nc2)c1	1772634310	MARDDAMFTMEBHW-UHFFFAOYSA-N	418.438	1.987	30	1	HDEF	
C=C1[C@H](O)CC[C@]2(C)CC[C@H](C(C)(C)O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC(C)=O)C[C@@H]12	2356437520	VVVNXSUSPGKXID-ZOAYHQSFSA-N	412.523	1.925	30	1	HDEF	
C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]1OC(C)=O	36374456	LRQGTWAPLSIREM-RJJZMVLGSA-N	406.431	1.865	30	1	HDEF	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC[C@H]1N	95589512	CYSKDXJJGVXUTF-MGONWTETSA-N	418.425	1.722	30	1	HDEF	
C=C(CO)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	238763785	NGTWBDRDYZFHJM-LOJSWMOUSA-N	422.430	1.045	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)CC(=O)[C@@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238780493	CTGVQTRUFDLXDN-SXQYMRLSSA-N	420.458	1.954	30	1	HDEF	
CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)C=CC=C[C@H](O)[C@H](C)O)[C@@](C)([C@@]2(CO)CC1)[C@@]31CO1	2356508064	QFKRKMXPKBHGGO-FUQWIVEHSA-N	420.502	1.418	30	1	HDEF	
O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3ccccc3F)cc2)CCOCC1	27074001	SVDCGRYSXBTBBO-UHFFFAOYSA-N	424.450	1.738	30	1	HDEF	
N#CCNC(=O)[C@@]1(NC(=O)c2ccc(N3CCOCC3)cc2)CCc2ccccc2C1	82061675	VBCNBDIRGINANE-XMMPIXPASA-N	418.497	1.820	30	1	HDEF	
CN(C)C(=O)Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21	299866214	VISHOEGWJXXUOW-UHFFFAOYSA-N	406.446	1.873	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(C=CCO)OC[C@@H]2[C@@H]1O	2356704143	IBOLUJUHKDADNQ-PAXLWEDBSA-N	402.399	1.271	30	1	HDEF	
CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@H](C=O)C(C(=O)O)=C3C1	2356813988	BWLOIEUDZLSFSH-ZMJBZLFPSA-N	402.539	1.704	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	27553513	JDTFJZLQFITSFR-LLVKDONJSA-N	424.391	1.588	30	1	HDEF	
CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	95798115	ZJLYRRADZFUBIO-SGIRGMQISA-N	417.509	1.973	30	1	HDEF	
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)[C@@H](O)CS3(=O)=O)n1	222972542	FMUDLBONTRUQIC-RLCCDNCMSA-N	415.475	1.801	30	1	HDEF	
CC(=O)OCC1=C2[C@H](C[C@H](C)C[C@H](OC(C)=O)C[C@]3(C)O[C@@H]3[C@@H]2OC(C)=O)OC1=O	2356609352	WSOAHCSNIZSVNV-GPVIUPSPSA-N	424.446	1.612	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@]1(C)C(=O)C2=C(C=C(C=CCO)OC2)C[C@H]1O	2356690505	ZRJGOGLZGFEQJT-DYESRHJHSA-N	402.399	1.415	30	1	HDEF	
CC[C@@H](C)C(=O)C(=O)NCCc1c(-c2ccc[n+](CC(N)=O)c2)[nH]c2ccccc12	29463894	ZGOALMSVGAYXEQ-OAHLLOKOSA-O	407.494	1.882	30	1	HDEF	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](OC(C)=O)CCC(C)(C)[C@H]2C=O)[C@@H]1O	34345529	MDSFUBJRODELKH-QDLLGXJDSA-N	406.475	1.401	30	1	HDEF	biogenic,in-vitro
C[C@H]1O[C@@H](O[C@]23C(=Cc4c(Cl)cc(CC#N)cc42)C=C[C@@H]3O)[C@H](O)C(=O)[C@@]1(C)O	38225712	YQLQWGVOWKPLFR-SFLKYZCSSA-N	417.845	1.371	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	40499242	BCLVIIAXLNEFOX-LSGZECLDSA-N	424.534	1.910	30	1	HDEF	
COC1=C(C[C@H](C)OC(=O)c2cc(Cl)c(O)cc2O)C(=O)C(NC=O)=CC1=O	49710336	WJOCXYVCMMPHIA-QMMMGPOBSA-N	409.778	1.369	30	1	HDEF	
C/C(=N\n1cc(O)[nH]c1=O)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1	169694222	KBKGDWOMVPYVCF-NSKAYECMSA-N	419.380	1.425	30	1	HDEF	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	195307576	URGUBECARCAPRI-VGJYPRFCSA-N	417.458	1.513	30	1	HDEF	
Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(OS(C)(=O)=O)CC1	84724800	AOKQSMLYNGZIMV-UHFFFAOYSA-N	408.527	1.558	30	1	HDEF	
N#C[C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)c1c[nH]c2ccccc12	87529089	FGSKBDHSKRORJJ-QEJZJMRPSA-N	404.448	1.227	30	1	HDEF	in-vitro
C[C@@H]1CC/C(=N\Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ncc(C(=O)O)c(=O)n21	101168225	RXXMPMCQLZYZSW-CNAGEKEJSA-N	402.323	1.929	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(COC(CCC(=O)O)=C2)C(=O)[C@]1(C)O	1772613306	QWCDUMBXCJTJDP-IIBYNOLFSA-N	418.398	1.731	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)[C@H](O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356563559	IOURGKLXEVLPNY-XAUGGJLPSA-N	420.458	1.764	30	1	HDEF	
C=CC[C@@H]1C=C[C@@H](O/N=C/C[C@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	195420622	DFAJNIRHBRNCAO-BPYVIECNSA-N	423.462	1.458	30	1	HDEF	
Cc1nc([C@](C)(O)C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)no1	219535562	LCEQIPYWTCJCFT-LJQANCHMSA-N	414.418	1.934	30	1	HDEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)C=C(CO)O[C@@H]2CN1CCOCC1	962946902	MGNJPEGWDILKDK-YCASGBEESA-N	411.502	1.464	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@H](C)[C@@]34C[C@](O)(C=O)C(C(=O)O)=C3C[C@H]2[C@]42CC=CN1C2	2356557401	MXSUZXOMRKGUKZ-VAMVOROUSA-N	409.486	1.162	30	1	HDEF	
C=C1CCN([C@H](CC(C)C)C(=O)NN2CCOCC2)S(=O)(=O)c2ccccc21	13830155	FRJFJIGBMIGFTD-GOSISDBHSA-N	407.536	1.872	30	1	HDEF	
Cc1c(C#N)c(O)nc(O)c1/C=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	16694102	XRBWYMSXLITELF-RGVLZGJSSA-N	402.432	1.444	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(=O)CC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	40496326	FOHALDKUFXQGDM-GYMKSAHXSA-N	410.507	1.520	30	1	HDEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)C	95712430	CDFLZEIXHHMZCJ-FVJLSDCUSA-N	408.502	1.658	30	1	HDEF	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)O[C@H]2CCC(C)(C)[C@H]4[C@H](O)OC[C@]234)[C@@H]1OC(C)=O	95915124	JUJKSMRAYVDOKO-JFRMTHNBSA-N	406.475	1.558	30	1	HDEF	biogenic,in-vitro
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23	238753318	UNFGCPCUYMXWDG-MIBBRFEQSA-N	420.458	1.803	30	1	HDEF	
CN=c1[nH]c(Nc2cnc(C#N)c(OC3CCNCC3)c2)ncc1-c1cnn(C)c1	1857545805	FLUFHGRAUVDOAE-UHFFFAOYSA-N	405.466	1.482	30	1	HDEF	
C=C(C)[C@@H]1CC[C@H](C(=O)OC)[C@@H](O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	2356534220	YRXOAIMFDGABGW-UUIGLSAGSA-N	422.474	1.998	30	1	HDEF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)Cc1ccccc1	27618369	FHXJUTPJUFGFBB-QHAWAJNXSA-N	417.550	1.995	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@H](O)C/C=C(\C)C(N)=O)C1=O	83923313	GBBLKHXBUPVKJV-PILGHQHZSA-N	415.442	1.913	30	1	HDEF	in-vitro
C=C1C(=O)O[C@H]2[C@H]3C(CO)=CC(=O)C3=C(C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	100779254	UMVSOHBRAQTGQI-HLRQEUIKSA-N	410.422	1.782	30	1	HDEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC)=C31)O2	2356651159	DDXJDWSBLGDVFX-CGRMTHRGSA-N	408.447	1.925	30	1	HDEF	
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	64454402	KACHFHHZYWYJEN-JDAAMCMNSA-N	422.518	1.355	30	1	HDEF	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	169332779	UFUJVDBLKWSXDI-OJXHSUHUSA-N	423.513	1.554	30	1	HDEF	
CO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@H]1CN	217110378	JBZFBUOBRYZTNE-FYPYJOANSA-N	406.389	1.519	30	1	HDEF	
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	254047072	JSVOXPWUQZGBSV-HFDGIODVSA-N	424.497	1.726	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	299814280	UZTYOOVAPGOQDZ-XPFRXMQCSA-N	420.458	1.762	30	1	HDEF	
COc1cc(Br)c([C@H](N)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1OC	586973939	AGOKCHDEJLSMLL-ZDUSSCGKSA-N	414.223	1.924	30	1	HDEF	
COc1cc(N)c(I)cc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	587179198	RQJVJEHJCLYEMQ-UHFFFAOYSA-N	417.170	1.959	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CC[C@H](O)C(C)=CCC[C@]3(COC(C)=O)O[C@H]3C[C@H]12	2356664373	SBTZVNIBVMVSSU-ZJICWGJPSA-N	406.475	1.973	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CC[C@@H]3O[C@]3(COC(=O)CC(C)C)[C@H](O)C[C@@H]12	2356754050	ALKJEOWDCFQCTJ-SXUUSABNSA-N	422.474	1.845	30	1	HDEF	
CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F	73386550	XTQHNBUPIXFRJV-DJKKODMXSA-N	402.367	1.908	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(C)=O)C(C)=C1[C@@H]2[C@](C)(O)[C@@H]2O[C@H]12	238782309	ASUISTIQHYLSGU-ACNOXPBPSA-N	418.442	1.372	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@H](OC(C)=O)[C@]12O	238783347	NPDAYTXAUCFFTR-JESUJWINSA-N	420.458	1.906	30	1	HDEF	
CC1CCN(C[C@H]2OC(CO)=CC(=O)[C@@]23N[C@H](C(=O)O)Cc2cccc(F)c23)CC1	962903363	AHYOUEBSMIFKLA-LRXVAGHRSA-N	418.465	1.196	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC(=O)[C@H](C)[C@](O)(C(=O)C[C@H](C)OC)[C@@H]2OC(=O)[C@H](C)CC	2356447740	BXKGAYOASXGOFL-GDDRSZMDSA-N	410.463	1.376	30	1	HDEF	
CC=CC1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)CO1	2356719034	MZHBZSGFVGKNQP-NHCUHLMSSA-N	400.383	1.621	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@@]2(O)[C@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@H]3[C@](C)(OC(C)=O)C[C@@H]14	2356765746	MCKDXAKMMFXWJZ-YTFZVTJASA-N	418.486	1.701	30	1	HDEF	
CC(=O)[C@@H]1C[C@H](O)[C@]2(C)[C@]3(O)C(=O)C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC(=O)[C@@]12C	2356817700	DMRGTRXELXADPE-YUMJWEEFSA-N	418.530	1.985	30	1	HDEF	
CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccc(F)cc2c1)[C@H](O)C(=O)NO)C(N)=O	26941962	LZBZUJWYYDTNDA-IXDOHACOSA-N	419.453	1.020	30	1	HDEF	
NS(=O)(=O)c1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(F)cc4c32)cc1	70460255	HHFWVTPKPTWKPB-BUVRLJJBSA-N	401.423	1.904	30	1	HDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H]3[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356655128	YKMGQINTLWXISC-IRYDTOISSA-N	420.458	1.356	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C2=C(C=C(C=CC(=O)O)OC2)C[C@@H]1O	2356719220	QPTACLRMSGFDEE-KKSFZXQISA-N	416.382	1.507	30	1	HDEF	
CCO[C@@H]1CC(=O)[C@H](O)[C@H](O)C[C@@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@H](C)C1	2356720775	JTLLMORCPKAAMY-UCNCJUNBSA-N	424.446	1.266	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C(C)=CCO)[C@@H]12	2356736630	CGIBKCUDPWLIEI-IYWMVGAKSA-N	420.458	1.525	30	1	HDEF	
CC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)[C@@H](O)C=C[C@@]12C	2356807501	XVBZLQIHTVFDEG-CVQQGBSQSA-N	406.475	1.662	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C#N)c3)NC(=O)NC1=O)C2	64560581	WVQWBJZMWQUZLL-JOCHJYFZSA-N	400.394	1.153	30	1	HDEF	
C[C@@](CCn1ccc(-c2c(F)cccc2F)cc1=O)(C(=O)NO)S(C)(=O)=O	84596457	KZNKQDJYTSFUTI-QGZVFWFLSA-N	400.403	1.492	30	1	HDEF	
Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)/N=C(\O)[C@@H](N)[C@@H](C)O)c3)cc2n1	95593342	CTJLRNBGVURJQO-QGHHPUGFSA-N	415.475	1.541	30	1	HDEF	in-vitro
CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O	95598161	CZMUQIYXGOYLKC-NJAFHUGGSA-N	421.469	1.677	30	1	HDEF	
C[C@H]1O[C@@H](O[C@]23C(=Cc4ccc(CC#N)c(Cl)c42)C=C[C@@H]3O)[C@H](O)C(=O)[C@@]1(C)O	136326643	FMQYEPDNLFRUQP-LPYYISIISA-N	417.845	1.371	30	1	HDEF	
CC(=O)OCC1=C2[C@H](OC1=O)[C@H](OC(C)=O)[C@H](C)CCC[C@]1(C)O[C@@H]1[C@@H]2OC(C)=O	2356607936	WRKXPKPQKPKQHU-RBZDERKPSA-N	424.446	1.612	30	1	HDEF	
C=CCN1C(=O)[C@H]2[C@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCC1	12471589	XANIKYZLQSODCB-FWXJUILDSA-N	413.518	1.441	30	1	HDEF	
Cc1ccccc1S(=O)(=O)/N=C(\O)Nn1c(=O)c(=O)[nH]c2cc(Cl)ccc21	26639261	RDRGRPKNHQWPJN-UHFFFAOYSA-N	408.823	1.498	30	1	HDEF	
N#Cc1ccc(F)cc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(C(=O)O)cc1	84615204	NVTXIYQWWARLLH-KRWDZBQOSA-N	416.409	1.547	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@H](OC(=O)[C@H](C)CC)[C@H]12)O3	2356741461	OEKVPPIIFHRGBC-JRCUOOKBSA-N	410.463	1.247	30	1	HDEF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC	11688313	BFLGZTXJYJUDGJ-SQNIBIBYSA-N	424.563	1.992	30	1	HDEF	
COc1ccc(S(=O)(=O)N/N=C(\C)CN2C(=O)c3ccccc3C2=O)cc1OC	17212455	RSTPSKDABVLYGH-UDWIEESQSA-N	417.443	1.654	30	1	HDEF	
C=C(CN(CC(=C)S(C)(=O)=O)[C@H]1C[C@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O	29342470	DCUZXHTUJCEBLQ-IXDOHACOSA-N	407.598	1.981	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)C(=C)[C@H]21	36374454	LRQGTWAPLSIREM-CESLEGSUSA-N	406.431	1.865	30	1	HDEF	
CN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccccc2-c2cccc(C(=O)N(C)C)c2)[C@@H]1CO	95667241	SKWOUUIRWZXIJN-FUDKSRODSA-N	420.513	1.796	30	1	HDEF	
C=C1C(=O)[C@@]23[C@@H]4O[C@H]5O[C@@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@H]3[C@@H](OC(C)=O)C[C@@H]14	100076981	AFBNZCDGSSSCST-LQCNBJROSA-N	404.459	1.310	30	1	HDEF	biogenic,in-vitro
C#Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)no1	215750198	JHSYJKQFTZQISC-OAQYLSRUSA-N	406.373	1.409	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@]1(C)[C@@H](C[C@@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H](C)[C@H]2OC(C)=O	523042117	NNVOBODDOSOXOJ-LILLMROESA-N	408.447	1.945	30	1	HDEF	biogenic
C#CCO[C@@H]1CCN(C(=O)c2csc(C)n2)[C@@H](C(=O)N[C@H](CC(C)C)C(N)=O)C1	2356316495	QMIMGIOTWHYDOV-BFYDXBDKSA-N	420.535	1.091	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@@H]1[C@H](OC(C)=O)[C@@H]3O[C@]3(C)[C@]21O	2356449668	UKUKZUAKMMJYFZ-SYMMTBCJSA-N	418.442	1.372	30	1	HDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](OC(C)=O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)OC	2356480676	LYXOICOQTBVFJY-XPIPRHOTSA-N	402.443	1.686	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H](OC(C)=O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)C(C)=CCO)[C@H]12	2356597813	VNLQAVAJZIGXMH-CUALPGCMSA-N	418.442	1.231	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CC[C@@H]3O[C@]3(COC(=O)CC(C)C)[C@@H](O)C[C@H]12	2356754051	ALKJEOWDCFQCTJ-ZBHHGKBUSA-N	422.474	1.845	30	1	HDEF	
CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cnccn4)C[C@H]23)cc1	95866736	FVXAHLQUXZBXGS-XPNTWCBSSA-N	418.497	1.686	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12	96269587	ZXJZGYQBAFUERW-BRLYISDVSA-N	408.447	1.945	30	1	HDEF	biogenic
C=C1CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@H]4C)[C@@H](OC(C)=O)C3=O)[C@H](OC=O)[C@@H](O)[C@H]2C1=C	238753875	YKEQKQZVQARVPS-CMIJCOMGSA-N	414.454	1.838	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	85723803	FVQGWCSFUSNRTN-YEKVIWIJSA-N	406.431	1.867	30	1	HDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccncc3)nn2)cc1	96283317	TXKQSGSKNLUUNX-PMACEKPBSA-N	401.474	1.773	30	1	HDEF	
O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCNC1=O)C(=O)Nc1ccccc1)NO	103232983	IZNDXKIRFLMXIW-CVEARBPZSA-N	404.467	1.092	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C=CC(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H]12	299812606	UVRIFAYGSSDVER-SIPDCTQESA-N	422.474	1.890	30	1	HDEF	
O=C(NO)c1cccc(-c2cn([C@@H]3C[C@H](C(=O)O)N(Cc4ccccc4)C3)nn2)c1	653721506	RKIIWZWOQGYILB-IEBWSBKVSA-N	407.430	1.964	30	1	HDEF	
Cc1c(C(=O)N2CCC([C@@H](C#N)CCF)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857579197	YSUPGYWDVYJERL-OAHLLOKOSA-N	411.441	1.868	30	1	HDEF	
C[C@]12CC[C@H](O)C[C@]1(O)C[C@H]1O[C@]13[C@@H]2CC[C@]1(C)[C@H](C2=CC(=O)OC2)CC[C@@]13O	2356413591	GATDLDUHCGAIMC-LZRURRIXSA-N	404.503	1.851	30	1	HDEF	
CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)C=CC=C[C@H](O)[C@H](C)O)[C@](C)([C@]34CO4)[C@@]2(CO)CC1	2356508074	QFKRKMXPKBHGGO-ZTGODJRFSA-N	420.502	1.418	30	1	HDEF	
CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1	14971120	HBOZUMOKFHNMQI-STQMWFEESA-N	407.389	1.604	30	1	HDEF	
COC(=O)C[C@H]1c2ccccc2[C@H]2C(=C[C@@H](C)[C@H]3C(=O)N(O)C(=O)[C@@H]23)N1C(=O)OC	13817782	PCONDELPXKOUFG-GXWLWPJJSA-N	414.414	1.980	30	1	HDEF	
CO[C@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@H]1N[C@H]12	53074082	IIRVNIYHMOQXIF-DFQGZLTLSA-N	400.395	1.111	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	84653302	DXPFQBFCOCKNEU-RMCHFIGYSA-N	420.458	1.810	30	1	HDEF	biogenic
CC(C)CS(=O)(=O)C[C@@H](NC(=O)c1cc2ccsc2s1)C(=O)NCC#N	95580482	AJQHUNCVRFWZTR-GFCCVEGCSA-N	413.546	1.772	30	1	HDEF	
CCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCN(S(=O)(=O)c2ccccc2)CC1	95589508	APTRYYIIDPQPAH-KCITZHQASA-N	416.547	1.708	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@@]2(O)[C@@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@@]12C	169363888	OHCQJHSOBUTRHG-DEZONBHQSA-N	410.507	1.520	30	1	HDEF	
Cc1c(I)cnn1[C@@H](C)c1nc2nc(C#N)c(C#N)nc2[nH]1	587182031	LCBRJIQDBMJRAJ-ZETCQYMHSA-N	404.175	1.815	30	1	HDEF	
N#Cc1c(C(F)(F)F)cc(N2CCN(CCO)CC2)nc1N1CCC[C@@H](CO)C1	1772610806	XNJVLRJGPUMHDH-CQSZACIVSA-N	413.444	1.295	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC=C(COC(C)=O)C[C@H](OC(=O)[C@](C)(O)CO)[C@H]12	2356709389	BMBQOZRXHDZFFO-CVENWACVSA-N	408.447	1.215	30	1	HDEF	
CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1	27621504	USIBDKCJHKIPNX-VJOZSWGJSA-N	405.432	1.750	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@@H](O)[C@@]2(C)O1	40499183	CLOQVZCSBYBUPB-HOCHEVCGSA-N	410.507	1.520	30	1	HDEF	
C=CC[C@H](O)[C@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	169327447	JSWHBVQUNCYCQO-ZMVRLRNBSA-N	401.459	1.836	30	1	HDEF	
C=C1[C@@]2(CO2)[C@@H](OC(C)=O)C[C@H]2C(=O)[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@H](C)C[C@]12O	169671349	RDGPPDMUUVUTHY-KIYXZOCWSA-N	416.426	1.871	30	1	HDEF	
C/C(=N\n1cc(O)[nH]c1=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	169694212	PLCIYNSLLPYSPV-OPEKNORGSA-N	401.390	1.286	30	1	HDEF	
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)C2CC(C2)c2c-3nc(C(N)=O)n2C)C1=O	219475266	AKCFTKFEYMPOJW-ZFPHJIABSA-N	408.433	1.244	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C=C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@H]12	2356374765	FHAOJCKOQIDTRQ-GPUAKUCWSA-N	418.442	1.542	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)[C@](O)(CO)[C@@H](C)S)[C@@H]12	2356597140	VLJMGJBBVNUYSJ-LBAXQKCOSA-N	412.504	1.085	30	1	HDEF	
CCCCC[C@H](CC)[S@+](C)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	28103350	VQEOYLKIRLOCCN-WACJAIGVSA-N	410.564	1.635	30	1	HDEF	
NC(N)=Nc1nc(CCCC/C(N)=N/S(=O)(=O)NC2CCCCC2)cs1	29480941	HXFROBVAPFCXLD-UHFFFAOYSA-N	401.562	1.285	30	1	HDEF	
C=C[C@]1(COC(C)=O)C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)COC(C)=O	2356574855	QETMYTMLGOYCEH-MFPFFRNPSA-N	406.431	1.891	30	1	HDEF	
Cc1nccn1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc1ccccc1	14972200	FSIREUUIWZPQTN-UXHICEINSA-N	411.506	1.948	30	1	HDEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C	95702511	YSSZQGHVSYAIPH-QINHECLXSA-N	406.548	1.778	30	1	HDEF	
COc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(C#N)cc1)CC2	169702811	IESOURHSOHZHPB-UHFFFAOYSA-N	408.458	1.688	30	1	HDEF	
N#Cc1cnc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)cn1	1857540628	BINQQVXFXFQQOR-MRXNPFEDSA-N	407.356	1.547	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)CCC(=O)[C@H](C)[C@H]1O	2356465994	NSLJTGZGTOMNNG-ZLKDORHNSA-N	406.431	1.566	30	1	HDEF	
C[n+]1ccn(CCCN(Cc2ccccc2)S(=O)(=O)C(F)(F)F)c1/C=N/O	28769931	NXXZFSCFQXPKEK-UHFFFAOYSA-O	405.422	1.863	30	1	HDEF	
Cc1ccc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)c(O)n1	40575397	BAAPTGOGECNLMH-HZPDHXFCSA-N	417.487	1.326	30	1	HDEF	
Cc1c(Cl)ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12	586940467	SUBDBHDVGVFVQC-UHFFFAOYSA-N	417.878	1.991	30	1	HDEF	
CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]2(O)C[C@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@@]14O[C@@]324	2356412324	NVEUGMGMNHXGNJ-CHNUWRQDSA-N	405.491	1.610	30	1	HDEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H](CCO)CCCC)cc1	2356414869	TYYDCWXIABCATP-AIURUUSXSA-N	410.507	1.559	30	1	HDEF	
CN(Cc1ccccc1)C(=O)[C@H]1CCCC[C@@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N	28253345	KGKAGNZVPHWNBZ-QYZOEREBSA-N	415.538	1.189	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C#N)c(C#N)cc3[nH]2)[C@H](C)O)cc1	586939563	WMZKLUWEQRTQOP-BBATYDOGSA-N	411.443	1.715	30	1	HDEF	
C=C[C@]1(COC(C)=O)C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)COC(C)=O	2356574856	QETMYTMLGOYCEH-VDRZXAFZSA-N	406.431	1.891	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@H](OC(=O)[C@@H](C)CC)[C@H]12)O3	2356741463	OEKVPPIIFHRGBC-SXOYAROFSA-N	410.463	1.247	30	1	HDEF	
CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C[C@H]1N	26376468	PSNPCPARTVVHAS-JEHRSMSHSA-N	408.817	1.977	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(Cl)(Cl)Cl	27553980	IBQOWEOSMQAKNM-SSDOTTSWSA-N	420.658	1.948	30	1	HDEF	
CC(C)NC(=O)CN1CCN(C2=C(Cl)C(=O)c3c(O)ccc(O)c3C2=O)CC1	73335298	RMZMZDRJAJOOIF-UHFFFAOYSA-N	407.854	1.069	30	1	HDEF	
C=C1CCC=C(C(=O)OC)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1O	2356415190	CBCGQGLQQYMVAZ-RSJGLCBASA-N	406.431	1.133	30	1	HDEF	
C=C(C)[C@@H]1CC=C2C(=O)O[C@@H](C[C@](C)(O)C=C3C=C(C(=O)OC)[C@@](OC)(C1)O3)[C@@H]2O	2356553016	KRZMVRUXIAXUIQ-JOZCZFSDSA-N	420.458	1.683	30	1	HDEF	
CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2/C1=N/Cc1ccccc1	61942177	WLAJSCPDQMFSDE-JDMGHPFVSA-N	412.490	1.115	30	3	HDEF	
Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1	13489450	ORHXLXWFKMHILK-UHFFFAOYSA-N	404.448	1.608	30	1	HDEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C	95702507	YSSZQGHVSYAIPH-JXXFODFXSA-N	406.548	1.778	30	1	HDEF	
O=C(NO)[C@@H]1CC2(CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)SCCS2	103249742	BGGQTTOJIJRRBX-NSHDSACASA-N	405.479	1.040	30	1	HDEF	
C=C1[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H](O)[C@H]2C(=C)C(=O)O[C@H]2[C@@H]2[C@H]1C[C@@H]1O[C@@]12C	2356467794	FLHOOQHXTCQIJQ-IYNIZDRKSA-N	418.442	1.230	30	1	HDEF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@H](C=O)C(C(=O)O)=C3C1	2356665981	HTZWPAKRURQJIM-KXNGQVRJSA-N	400.523	1.828	30	1	HDEF	
O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)O	13739927	RSYIFQNOJNLNAN-ROUUACIJSA-N	416.499	1.682	30	1	HDEF	
CC(=O)OC[C@@]12C(=O)[C@@H](O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3O)[C@H]1CCC[C@]21CO1	238782373	GZLKMBIXFMGIDE-BNWJHFICSA-N	420.458	1.744	30	1	HDEF	
CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@H](C)C[C@@H]2OC(=O)[C@@]2(C)CO2)OC1=O	2356621741	ORXXRLWNQGSINF-DJDMLMGHSA-N	422.430	1.285	30	1	HDEF	
O=C1c2cccc3c2[C@@]2(Oc4ccc(O)c5c4[C@@](O3)(O2)[C@@H]2O[C@@H]2[C@@H]5O)[C@@H]2CCC[C@@]12O	2356646770	PGWYTUHCGYSVOJ-WUWKDUPTSA-N	422.389	1.741	30	1	HDEF	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2cc(-c3ccccc3)on2)[C@H](O)[C@@H]1O	3938786	ZENQTNUVTQLMEQ-MRQXEPQISA-N	403.475	1.795	30	1	HDEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C[C@]3(C(=O)C(Cl)=C[C@H](O)[C@H]3O)[C@H]1[C@@](C)(O)C2=O	2356393665	PHXAMGFMNFACCT-PNBPLJRPSA-N	422.861	1.273	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@@H]1[C@@H](OC(C)=O)C=C(C)[C@]21O	2356524130	RGPNOZYPJYBPCP-FFXVNVKOSA-N	418.442	1.374	30	1	HDEF	
O=C(NCCN1CCCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3ccccc3)S[C@H]12	2356870677	XTRCBXARSCYJED-HVMFNXBNSA-N	418.563	1.092	30	1	HDEF	
C[C@@H]1COc2c(N3CC[C@@H]([C@@H](N)CC#N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23	28703408	BDAYFZXWTZOMHU-HFAKWTLXSA-N	400.410	1.859	30	1	HDEF	
CCCCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	36272988	STEJKDXTRBFPKN-LKCJXIOFSA-N	403.483	1.122	30	1	HDEF	
CCOC(=O)C1=NN2C(=O)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@]2(C)C1	40584470	YDPJMUNNXAIBGE-QGZVFWFLSA-N	422.319	1.360	30	1	HDEF	
CN(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@@H]23)cc1	95795604	ZQFRQLIUSFSJPL-WPFOTENUSA-N	417.509	1.411	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2	95898580	OISGRMDYSXSLAB-BGRCLHOASA-N	415.490	1.822	30	1	HDEF	
CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(C)(=O)=O)c1	169697518	ZZBZHYQDFQAQHC-UHFFFAOYSA-N	417.491	1.051	30	1	HDEF	
CN1CCC[C@@](O)(C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)C1=O	215746373	KGGNTPHOHCTRNP-HXUWFJFHSA-N	415.446	1.318	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)C=C[C@@]3(O)C(=C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	238761981	PZTCNOMGZILQIK-QPIXWEKVSA-N	418.442	1.133	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)C(C)=C1C(=O)C=C(C)[C@]12O	2356524699	BPGYIXVQECGVQW-FNHONLOCSA-N	416.426	1.484	30	1	HDEF	
C=C(C)[C@@H]1CC[C@@]23O[C@@H]2[C@@H](C[C@@](C)(O)C=C2C=C(C(=O)OC)[C@@](OC)(C1)O2)OC3=O	2356798277	PBJQENJBNWACML-CCBCMNDOSA-N	420.458	1.923	30	1	HDEF	
CN1CCN(C(=O)c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1	13676322	LANZJFBEZJGLEJ-UHFFFAOYSA-N	411.506	1.147	30	1	HDEF	
O=C(NO)c1cnc(N2CCN([C@H](/C=C/c3ccc(Cl)cc3)CO)CC2)nc1	45387577	MUIRESFGWICKLJ-ZNNBYXKUSA-N	403.870	1.445	30	1	HDEF	
C[C@]1(CN)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCF	73197483	DEDXBRSPOPDACC-OEBVFIGYSA-N	421.404	1.653	30	1	HDEF	
CSC[C@@H]1N/C(=C2\CC=CC2=O)[C@@H]([C@@H](C)[C@@H]2C(=O)N(C)c3ccccc32)NC1=O	100305095	UAPDNDKYPBHNQT-GMLBKFBWSA-N	411.527	1.985	30	1	HDEF	in-vitro
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COCC)=C31)O2	238778217	UBMOPFJLLXVNIM-BPFZVFJGSA-N	408.447	1.661	30	1	HDEF	
CN1C(=O)[C@]2(C3=C(N=C4N=NNN42)c2ccccc2C(=O)C3=O)c2cccc(F)c21	1857544081	CJLPVWDXIFOXOS-HXUWFJFHSA-N	402.345	1.731	30	1	HDEF	
CNCCNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356694064	USBQJLWHZKRGGI-GMPGMJKSSA-N	416.522	1.087	30	1	HDEF	
CC(=O)OC[C@@]12C(=O)[C@@H](O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC[C@]21CO1	5037504	OTBYKTCXWWCEQU-YOKDNFLFSA-N	418.442	1.952	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@H](OC(C)=O)[C@H]3O[C@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	17126441	FGHHYGLRTWXEOP-UBPWJKSLSA-N	420.458	1.762	30	1	HDEF	
C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OCc1ccc(-c2ccccc2)cc1	28457437	KDJMCSRVPUIIAH-KXBFYZLASA-N	411.506	1.282	30	1	HDEF	
COc1ccc2c(c1O)N(C(C)=O)[C@@H]1C[C@H]3CCN(C)CC[C@]21C(=O)[C@]31O[C@@H]1C	2356424457	PCKNNBQTKQWZDD-PXIODXGLSA-N	400.475	1.846	30	1	HDEF	
C[C@H](C(=O)NO)N1CCNc2cc(Oc3cccc([N+](=O)[O-])c3)ccc2S1(=O)=O	13518198	HEHZCMROVKSJTK-LLVKDONJSA-N	422.419	1.697	30	1	HDEF	
CCCCCCCCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	14963879	HTBGORAUJWANQC-DNQNPRGNSA-N	407.471	1.322	30	1	HDEF	
CNC(=O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC3(O)CCC3)cc1-2	219549999	JFVKREBHCALAFX-UHFFFAOYSA-N	408.433	1.846	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@H](C)O)cc1	586935174	CKHNLYSWXSZDDB-VFZGTOFNSA-N	421.866	1.892	30	1	HDEF	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2nc(C#N)c(C#N)nc2[nH]1	587266155	IZXDPMJLOPBSGY-WPPNPWJKSA-N	409.322	1.447	30	1	HDEF	
NS(=O)(=O)c1ccc(NC(=S)NN=C2C(=O)Nc3ccc(Cl)cc32)cc1	1772586101	HHAFMPLQGRQLNZ-UHFFFAOYSA-N	409.880	1.630	30	1	HDEF	
C=CCN(C)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(C(C)C)cc3)[C@H]21	2356849730	PMEMEJQFTMCYDO-BCYZHJNNSA-N	403.548	1.628	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(OC(C)=O)[C@@H]2OC(=O)[C@](C)(O)[C@@H]12	2356462108	GUJOYTGKGUVISW-YPMMDKOUSA-N	418.442	1.708	30	1	HDEF	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccccc2)[C@H](O)[C@@H]1O	29544593	BLXLSCWSLDXQSF-MRQXEPQISA-N	406.475	1.130	30	1	HDEF	
CCN(C1=CC(=O)c2c(c(C)nc3c2c(=O)n(C)c(=O)n3C)C1=O)c1ccccc1	64436414	OTHODTCLPVSMRU-UHFFFAOYSA-N	404.426	1.730	30	1	HDEF	
CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C/C1=N\OC	95586445	ZYAJEQWHXZHEES-QPQFJPGKSA-N	418.425	1.593	30	1	HDEF	
COc1cc(O)c2c(c1)C=C1C[C@@]3(O)CC(O)=C(C(C)=O)C(=O)[C@]3(O)C(O)=C1C2=O	105576380	CIWXXQSJBGNZNJ-RTWAWAEBSA-N	414.366	1.032	30	1	HDEF	in-vitro
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(C#N)cccc4[nH]3)cc2)CC1	586956812	JRURRSMHIAWPHO-UHFFFAOYSA-N	409.471	1.954	30	1	HDEF	
C#CCNc1ccnc(N2C[C@H]3C[C@@H]2CN3/C=C/C(=O)c2cccc(OC)c2O)n1	653887839	SLDSPTPDLGRIQU-ZVYLKZBJSA-N	405.458	1.895	30	1	HDEF	
CCCCCCCCCCCC[S@](=O)[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]2COC(=O)N21	1857620619	USUBBLBZXUZTKN-OWFQYJTESA-N	405.557	1.899	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1CC2=C(COC(C=CC(=O)O)=C2)C(=O)[C@]1(C)O	2356334542	JIHUSDLTKANHNQ-HRAATJIYSA-N	416.382	1.507	30	1	HDEF	
COC1=C(OC)C(=O)[C@]23C(=C1)[C@H](O)[C@H](C)[C@]2(C)[C@H](O)c1cc2c(c(OC)c13)OCO2	2356600867	CSENXHQRKPKMRD-FGTIHJDLSA-N	416.426	1.739	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)C[C@H]12	5618666	MOYXNJHXWIYEQO-KSKIZGMASA-N	408.447	1.945	30	1	HDEF	
COc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(S(=O)(=O)O)cc32)cc1	40408496	JWYHTPYDYUBLML-UHFFFAOYSA-N	406.445	1.585	30	1	HDEF	
CCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	43569520	FUMMCCAGIZOKAB-FTEYMNFISA-N	408.495	1.030	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@H]2CC[C@H](O)[C@@]3(CO3)[C@@]12CO	254194405	YPSVWLQFDWURMS-KDSIHQBQSA-N	420.458	1.744	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1[C@]2(O)OC(=O)C(C)=C2C[C@]2(C)[C@H](C)[C@H](OC(C)=O)C[C@@H]3O[C@]312	2356532108	GNNUZBCUYRDLNT-OAFCDWNESA-N	420.458	1.945	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC)=C31)O2	2356651160	DDXJDWSBLGDVFX-FCRQHZQGSA-N	408.447	1.925	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@H]21	2356689274	DITPMESACDRAQN-FLAFYDAQSA-N	418.442	1.566	30	1	HDEF	
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cc(F)ccn3)cc2)CCOCC1	27082518	AWPPALPLPMDYKF-UHFFFAOYSA-N	411.411	1.346	30	1	HDEF	
CC(=O)[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(N2CCOCC2)cc1	82062220	HKYSVLVCTVPPAG-RBUKOAKNSA-N	400.479	1.265	30	1	HDEF	
N#Cc1nc2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc-2[nH]c1C#N	586947086	RXGCISKKZXICCT-LBPRGKRZSA-N	409.431	1.172	30	1	HDEF	
COc1ccc(CCn2c(O)c(/C=N\CCCN(C)C)c(O)nc2=O)cc1OC	1779666914	WQLWJPZDXSAZBN-BKUYFWCQSA-N	404.467	1.285	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(=CCO)OC(C)=O)[C@H]12	2356419943	KFCKDZJAJBJSKU-OWYHZJEWSA-N	406.431	1.483	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(/C=C\C(=O)O)OC=C2C1=O	102797926	ZJIWQCFXEQSFGR-VKUXZERMSA-N	412.350	1.839	30	1	HDEF	
COc1ccc2c(c1)n(O)c(C#N)c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[n+]2=O	139101803	DXBGBGTZXIGYBM-UHFFFAOYSA-N	423.409	1.908	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(CO)/C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	195460458	FHAOJCKOQIDTRQ-ZLDVGGDKSA-N	418.442	1.542	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)C(C)=CCOC(C)=O)[C@H]12	2356531547	COBQTOZVOKAIHU-CUALPGCMSA-N	418.442	1.231	30	1	HDEF	
CC(=O)OCC1=C2[C@H](C[C@H](C)CC[C@H](OC(C)=O)[C@]3(C)O[C@H]3[C@@H]2OC(C)=O)OC1=O	2356637648	ZKILSFMRIITHSX-ZQNVNATHSA-N	424.446	1.612	30	1	HDEF	
COc1cc(C)c(C(=O)O[C@@H]2CC3=C(COC(C=CCO)=C3)C(=O)[C@@]2(C)O)c(O)c1	2356651101	BZFOKKQJMFIXDI-GCJKJVERSA-N	416.426	1.718	30	1	HDEF	
N#CCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1	4533693	TVTGEQPDGDNYOX-UYAOXDASSA-N	407.474	1.739	30	1	HDEF	
CN(C)CC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2ccc(C(=O)N(C)C)cc2)[C@@H]1C#N	95869269	WRKSJJAZGJZWGX-QZNHQXDQSA-N	420.513	1.796	30	1	HDEF	
C=C[C@]1(COC(C)=O)C[C@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)COC(C)=O	238737692	QETMYTMLGOYCEH-KWLWEVDOSA-N	406.431	1.891	30	1	HDEF	
CCCCCCCCCCCC[S@](=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21	1857556921	USUBBLBZXUZTKN-PDPYQYTQSA-N	405.557	1.899	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356709981	DXPFQBFCOCKNEU-NWRCUYJPSA-N	420.458	1.810	30	1	HDEF	
CC(=O)C1=C(O)[C@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@@H]2[C@H](N)C1=O	5892599	LUYXWZOOMKBUMB-KGFDFFDMSA-N	411.410	1.265	30	1	HDEF	biogenic
C[C@H](CS)C(=O)N1C[C@H](NC(=O)[C@H](CS)Cc2ccccc2)C[C@H]1C(=O)O	26642980	BVEZVWDJQNJONB-BVUBDWEXSA-N	410.561	1.511	30	1	HDEF	
O=C(O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)C1(S)Cc2ccccc2C1)CC3	26725150	HGYGLTSWQBVWFB-ROUUACIJSA-N	422.506	1.927	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C[C@H](OC(C)=O)/C=C(C)/C=C2/OC(=O)C(CO)=C21	146438626	LPPWEAUPTYGJCA-WCHKYIFFSA-N	406.431	1.627	30	1	HDEF	
O=C1C=C(CO)O[C@H](CN2CCOCC2)[C@]12c1ccc(F)cc1C[C@H]1CCCN12	963101576	LJNLRPHBCNOPGB-YHYVQYDKSA-N	402.466	1.218	30	1	HDEF	
COc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C[C@@H]2C(=O)NO)cc1	26578620	TVHNMQFVUGWIID-LJQANCHMSA-N	419.503	1.466	30	1	HDEF	
CCCCCCCCCCCCOCC#CCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	95587371	PULCWWJRUSBGHA-CTWRKMMKSA-N	416.555	1.744	30	1	HDEF	
C=C[C@@](C)(O)[C@H]1O[C@@H](O)[C@]2([C@@H](C)CC[C@@]3(C)[C@H]2CC(=O)[C@@H]2O[C@@]23C)[C@@H]1OC(C)=O	169674892	HQMWDWMOOTXYIX-RWKZPBRJSA-N	408.491	1.741	30	1	HDEF	
C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@@H](O)[C@H]1C(=C)[C@@](C)(OC(C)=O)CC[C@]21C	238766632	UZBXGCKWOMZMIO-ZLICUJJFSA-N	402.443	1.853	30	1	HDEF	
CC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)[C@](C)(O)C(O)=C(C(C)=O)C2=O)C1=O	1772604981	QIIXDIMXGJECAI-FQEVSTJZSA-N	406.387	1.746	30	1	HDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1C(=O)CO[C@@H]1S(=O)(=O)O	2356329971	DNJFCJNUKHDRQQ-BGTOTAHLSA-N	414.520	1.858	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@H](C)[C@@]34C[C@H](O)C(C(=O)O)=C3C[C@H]2[C@]42CN1C=C[C@@H]2CNC	2356778674	ATVBHURSEZASLH-NIMMIQEUSA-N	424.545	1.038	30	1	HDEF	
C=C1CCN([C@@H](CC(C)C)C(=O)NN2CCOCC2)S(=O)(=O)c2ccccc21	12478877	FRJFJIGBMIGFTD-SFHVURJKSA-N	407.536	1.872	30	3	HDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@H](C)OC)[C@H]2OC(=O)[C@@H](C)CC	165953715	BXKGAYOASXGOFL-WJMLIAETSA-N	410.463	1.376	30	1	HDEF	biogenic
CC(C)=CCC[C@@]1(C)O[C@@H]1Cn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1	169338601	XWIODIOSTMLIGU-TZMCWYRMSA-N	409.316	1.406	30	1	HDEF	
O=C(NC1CC1)c1ccc(-c2cnc3c(NCCCO)nc(C#CCO)cn23)cc1	199104060	SNNBVDKVJINVIY-UHFFFAOYSA-N	405.458	1.427	30	1	HDEF	
Cc1c(O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc2c1O/C(=C\c1ccc(O)cc1)C2=O	238732016	QAHBZNNBXKMITG-DADZJWIHSA-N	414.410	1.523	30	1	HDEF	
N#Cc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC[C@@H]3C2=O)CC1	13861506	QOCZOARDHLPYDZ-OAQYLSRUSA-N	409.534	1.684	30	1	HDEF	
COc1ccc(N2CCN(CCNCC(=O)N3CCC[C@H]3C#N)C2=O)cc1OC	43080715	AKLNXIXJNPALNC-INIZCTEOSA-N	401.467	1.050	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	95898661	LYYREMJMDQKNES-RGIVZKHGSA-N	415.490	1.822	30	1	HDEF	
CC(=O)O[C@@H]1[C@@]2(CO2)[C@H]2CC[C@H]3[C@]45CO[C@H](CC4=O)C(C)(C)[C@H]5[C@H](O)C(=O)[C@@]13C2	95911375	LNLQGCZNVNCGKW-YQYISZNNSA-N	404.459	1.047	30	1	HDEF	biogenic,in-vitro
C=CC[C@H]1C=C[C@@H](O/N=C\C[C@@H]2C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](CO)O1	169351201	DFAJNIRHBRNCAO-ULGLRAFXSA-N	423.462	1.458	30	1	HDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O	238734035	JMGNVBRWADJYSA-SPQNKEBTSA-N	422.474	1.246	30	1	HDEF	
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\CO)CO)[C@@H]12	238770782	XYPJAWWDSQFSQA-DEUHMGDLSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	257481421	MEJPFLKDAHVOFR-CGEJCFONSA-N	408.447	1.167	30	1	HDEF	endogenous,in-man
O=C1c2ccccc2C(=O)N1CN1C(=O)CS/C1=N\N=C\c1ccc2c(c1)OCO2	653795278	PGADLSYIVUEZPS-BPQLSNLKSA-N	422.422	1.934	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]23O[C@@H]2C[C@H](OC(C)=O)[C@H](C)[C@@]13C	2356604815	HJGNQXYRDPMTDY-LDKCXOLRSA-N	420.458	1.945	30	1	HDEF	
CSC[C@@H]1NC(=C2CC=CC2=O)[C@H]([C@H](C)[C@@H]2C(=O)N(C)c3ccccc32)NC1=O	2356621886	UAPDNDKYPBHNQT-CPIREHHASA-N	411.527	1.985	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@@]12C	13783472	OHCQJHSOBUTRHG-WFAZYTIZSA-N	410.507	1.520	30	1	HDEF	
Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2ccccc2C#N)n(C)c1=O	64560349	WHJPUFYUBTUSAK-JOCHJYFZSA-N	406.490	1.276	30	1	HDEF	
CO[C@H]1C[C@]2(CC[C@]3(O2)[C@]24CCC[C@H](C(=O)OC2)[C@@H]4[C@H](OC(C)=O)C[C@@]32CO2)CO1	95913553	GCODRCOAJBAVSS-HPEUSGCSSA-N	422.474	1.731	30	1	HDEF	biogenic,in-vitro
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)[C@@H](C)C1=O	169715194	IQJTUUUXZKEOGF-WIDXYARISA-N	413.459	1.671	30	1	HDEF	
O=C(NO)c1ccc(-c2cn([C@@H]3C[C@@H](C(=O)O)N(Cc4ccccc4)C3)nn2)cc1	653919259	HRURVYQJHFUAIN-MJGOQNOKSA-N	407.430	1.964	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)C3=C[C@H](O)OC3)[C@@H]12	1857749612	BPXQFTVSXNBJTB-OMQSBVIBSA-N	418.442	1.889	30	1	HDEF	
CCC[C@@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C([C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)=CC3=O	2356341186	IDTDMPAJKPYISC-SYWZRKTQSA-N	416.426	1.411	30	1	HDEF	
CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1N	26377154	PJFOSVBKBSSZSM-VVLWHXBPSA-N	407.377	1.045	30	1	HDEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	95797777	DXYARNFQKKINBF-GIWBLDEGSA-N	408.498	1.372	30	1	HDEF	
C=CCn1c(S)n[n+]2c(N)c(C#N)c(-c3ccc(N4CCOCC4)cc3)c(C#N)c12	42924261	PFGAENSDIYGVBD-UHFFFAOYSA-O	418.506	1.926	30	1	HDEF	
COC(=O)[C@H](C#N)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O	169721441	LMFICECOKVAVDM-FGTMMUONSA-N	401.463	1.147	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	238762437	DZOOBTRTICYMBF-IIEAFVJASA-N	406.431	1.758	30	1	HDEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N[C@H](CO)C(=O)O)cc1	587918591	YLHNTIPFDBZEQX-MRXNPFEDSA-N	409.847	1.472	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@@H]12	2356429592	AYRJDRAUZQKPPW-NWRCUYJPSA-N	420.458	1.810	30	1	HDEF	
CC[C@@H]1[C@@H]2[C@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@@]23O)O[C@]12C=C(C)C(=O)O2	2356683965	IBSIXTBWRINYOT-ZPPLPENSSA-N	417.458	1.430	30	1	HDEF	
C[C@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccc([N+]2=CC=NC2)cc1	28350704	CZFAQFWFGNBLAW-QFIPXVFZSA-N	412.433	1.982	30	1	HDEF	
CC(=O)N1CCN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccco3)n2)CC1	82142277	WCWNWJBGOLZVKB-UHFFFAOYSA-N	421.461	1.675	30	1	HDEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C(N)=O)cc12	82154510	IKKYNZZKVPZLTE-DJKKODMXSA-N	416.419	1.304	30	1	HDEF	
CSC[C@@H]1N/C(=C2/CC=CC2=O)[C@H]([C@@H](C)[C@@H]2C(=O)N(C)c3ccccc32)NC1=O	105567465	UAPDNDKYPBHNQT-WYQUJLIOSA-N	411.527	1.985	30	1	HDEF	investigational
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(CO)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12	2356572610	GUVXVIGSSHXLHI-WTGUMLROSA-N	420.458	1.525	30	1	HDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)O	95547289	LCOXPNVKZBRGJS-UQZPWQSVSA-N	414.520	1.858	30	1	HDEF	
C=C(C)[C@@H]1CC=C(C(=O)OC)[C@@H](O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	2356541804	IJDFHOFWIDWFDX-PXROXKMBSA-N	420.458	1.918	30	1	HDEF	
C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@H](C)C(=O)O)cc1	40639405	KQTFJBLSYSHTRD-CYBMUJFWSA-N	419.441	1.760	30	1	HDEF	
CCCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	95798117	ZJLYRRADZFUBIO-WRALFONMSA-N	417.509	1.973	30	1	HDEF	
N#Cc1ccc(N(CCn2ccc3cc(OS(N)(=O)=O)ccc32)n2cnnc2)cc1	473136597	SKWPJNYSMVJSHG-UHFFFAOYSA-N	423.458	1.657	30	1	HDEF	
CC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCC[C@@H]3CO)c(C#N)c21	33487582	BUDWWCFXAAVIMG-LLVKDONJSA-N	409.494	1.705	30	3	HDEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C	95712444	YILDFJGHILQKJK-ZWOKBUDYSA-N	415.534	1.520	30	1	HDEF	
Cc1c(I)cnn1[C@H](C)c1nc2nc(C#N)c(C#N)nc2[nH]1	587182029	LCBRJIQDBMJRAJ-SSDOTTSWSA-N	404.175	1.815	30	1	HDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@]1(O)[C@H](O)C[C@H]2C1=CC(=O)OC1	2356510894	QJKATDKDXQSALV-HRPJXQOOSA-N	404.503	1.754	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H](O)C(=C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356521904	QIRCZVRQPIFQDK-OXEQMPKKSA-N	420.458	1.762	30	1	HDEF	
CCN(CC)CCCNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2S(=O)(=O)O1	5846752	GKMUNXZFFRKDML-INIZCTEOSA-N	400.497	1.182	30	1	HDEF	
CC(=O)OC[C@@]12[C@H](C[C@H](O)C[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C[C@H]2O	31168099	QBUFIBYHAIKJCS-IZZFZGLZSA-N	420.458	1.744	30	1	HDEF	in-vitro
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)C(=O)O[C@H](C)[C@@](C)(O)[C@H]1OC(C)=O	238768214	YKOIYJGATBCXHF-QRUBYOASSA-N	422.430	1.146	30	1	HDEF	
COCC#CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1)C(=O)O	13862452	SBJYHMQPQSBUBA-MRXNPFEDSA-N	409.464	1.086	30	1	HDEF	
NS(=O)(=O)c1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(Cl)cc4c32)nc1	70460242	IMZIAVORACCVMN-YDZHTSKRSA-N	418.866	1.813	30	1	HDEF	
COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(C)=O)C[C@@H]34)cc2)cc1	95871563	DYWPORCZNYIPII-ZDXQCDESSA-N	404.466	1.612	30	1	HDEF	
C=c1[nH]n(CCC#N)c(=O)/c1=C\c1cc(OC)c(OC(C)C)cc1Br	110920461	HYJHAGKFASQLFC-ZSOIEALJSA-N	406.280	1.887	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	299806461	RDZDKJXIRQNZFT-GWDUIUSASA-N	420.458	1.764	30	1	HDEF	
C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cc[nH]c(=N)c3)cc21	1857635876	QWQNQYONJSSPHM-KRWDZBQOSA-N	417.421	1.550	30	1	HDEF	
CC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@H]3[C@@]1(C)CC[C@@H](O)[C@@]3(C)CO)CO2	1857749120	NAURXZFHWXEHHU-TVQQKXRKSA-N	408.491	1.746	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)[C@H](O)[C@@H](O)[C@@H]2C	2356619128	UBJIPEORQUJGGG-SYMWGGESSA-N	421.490	1.144	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](OC(=O)C(C)=CC)[C@@H](OC(C)=O)[C@H]12)[C@@H]1O[C@@H]1[C@]3(C)O	2356729936	VALWHQZJHBDGSZ-NERCOFDDSA-N	418.442	1.372	30	1	HDEF	
CN(C)C(=O)[C@H]1Cn2cc(C(N)=O)nc2-c2cc(C#CC3(O)CCCC3)ccc2O1	219501968	BPQZCVSJMFKHNL-GOSISDBHSA-N	408.458	1.155	30	1	HDEF	
CC(=O)O[C@@H]1CC[C@@H]2[C@@]3(C)CCc4ccoc4[C@@]3(C)[C@@]3(O)OC[C@]2([C@H]3O)[C@@]12CO2	238751919	RHJZNBYYAGFXDR-LFDPYUKSSA-N	404.459	1.680	30	1	HDEF	
CCCCn1cnc2c(NCCCCCC(=O)NO)nc(N3CCOCC3)nc21	653782508	QGOGEYVRTJMPGI-UHFFFAOYSA-N	405.503	1.941	30	1	HDEF	
C[C@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	22116573	WXURHACBFYSXBI-DNVCMXBESA-N	410.457	1.844	30	1	HDEF	
N#Cc1cnc(Nc2cc(N3CCN(CCCN4CCOCC4)CC3)ncn2)s1	28570553	GOEFOVAJSQGKCV-UHFFFAOYSA-N	414.539	1.393	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)[C@@H](OC(C)=O)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	238750786	QEDRCVLPCKIQNE-XTVRSYDUSA-N	416.426	1.580	30	1	HDEF	
Cc1cccc(Oc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1	28382755	YEBHJCQWJHLMTP-IEBWSBKVSA-N	407.444	1.586	30	1	HDEF	
CC1=C(C(=O)O[C@@]23OC[C@]4(C)[C@@]5(O)CC[C@@H](C)[C@@]5(CC(=O)[C@]24C)[C@H]3O)CCC1=O	103148145	BIBFBLSEWSBVEL-DWRALUFWSA-N	404.459	1.443	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@@H](O)[C@@]31CO1	169290677	XUTVYBGHJNBZLU-JRVYTEEPSA-N	420.458	1.744	30	1	HDEF	
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@](C)(O)CO3)no1	219489963	XCILJWPVABWNPF-NHCUHLMSSA-N	408.414	1.127	30	1	HDEF	
C[C@]12CC[C@@H]3C(=CC[C@H]4C[C@@H](O)[C@H](O)C[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	255284693	YLOYXTXFQUNHHV-QHTHXNOTSA-N	402.487	1.674	30	1	HDEF	
C[C@H]1CCC[C@@H](O)[C@]2(O)C(=O)C=C[C@@H]3OC(/C=C/C=C/C=C/C(=O)O)=C(C(=O)O1)[C@@H]32	14966892	JKARFACNOWLYIZ-LMBUFRTKSA-N	416.426	1.355	30	1	HDEF	
C/C(=N\NC(=S)NCCNC(=S)N/N=C(\C)c1ccccn1)c1ccccn1	17252666	OCOPLUDKYCFUIL-RNIAWFEPSA-N	414.564	1.553	30	1	HDEF	
Cc1cccc(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1	28380475	UBFOQDMFNBRRSY-UYAOXDASSA-N	421.471	1.373	30	1	HDEF	
N#Cc1ccccc1C(=O)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1	34517626	PCDOGMVCJDRQNC-UHFFFAOYSA-N	404.474	1.841	30	1	HDEF	
C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(COCCO)c(F)c2F)c(F)c1	34661576	IWUXQVAYFVEXJE-UHFFFAOYSA-N	424.375	1.991	30	1	HDEF	
CC(=O)O[C@H]1CCC(C)(C)[C@@H](C=O)[C@@]12COC(=O)[C@@]13C[C@@H](C[C@H](O)[C@H]12)[C@@H](C)C3=O	95914755	FOZIRCRTSCHOHT-TUXYLBHMSA-N	406.475	1.689	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	156890091	INXZZSZBRLXKNT-YTLIWXSPSA-N	420.458	1.525	30	1	HDEF	
CO/N=C/C1=C(COC(C)=O)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12	169323164	SVJSBBDFGDXPPK-ILFNLNJKSA-N	409.489	1.140	30	1	HDEF	
CN(Cc1nc2nc(Br)c[nH]c-2n1)S(=O)(=O)c1ccc(C#N)cc1	586929682	YKXFVBAOQLBJEM-UHFFFAOYSA-N	407.253	1.759	30	1	HDEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C[C@]3(C(=O)C(Cl)=C[C@H](O)[C@@H]3O)[C@H]1[C@@](C)(O)C2=O	2356393663	PHXAMGFMNFACCT-LQSNZWPOSA-N	422.861	1.273	30	1	HDEF	
CNC(=N)N1CC[C@@H]2CC[C@@H]3[C@](O)(C=O)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]25C1	2356833209	IFHWDZSDZMPAEH-IEJAWZNSSA-N	401.507	1.620	30	1	HDEF	
COCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1	13801775	XGJAXXYDMLECBQ-HNNXBMFYSA-N	418.537	1.492	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95798032	LGSRTSLIXAFCBQ-TUNNFDKTSA-N	410.495	1.017	30	1	HDEF	
C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)C=C(NCCc1ccccc1)C3=O	103023569	VTJHOQMFTAAQLT-HJPURHCSSA-N	409.438	1.924	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C[C@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	169300724	UELPQYXGRIZTHA-LRRFFZOGSA-N	420.458	1.764	30	1	HDEF	
C=C1[C@H](O)[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC(=O)[C@@H]12	2356391805	DJOCELBIMJLMPG-IEJRGFGGSA-N	416.426	1.198	30	1	HDEF	
CC=CC=CC(=O)C1=C(O)C(C)=C(O)[C@]2(C)OC(=O)[C@](C)(NC(=O)C=CC(=O)O)[C@@H]12	2356849211	PTUNHLLKCWVQQV-DUXKGJEZSA-N	417.414	1.793	30	1	HDEF	
C#CCNC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C	13557175	DSRWIOFDOOOHLR-UHFFFAOYSA-N	423.517	1.508	30	1	HDEF	
COCC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95874273	PUWOUSAKVYRTJC-SONWIMMPSA-N	419.525	1.879	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@@H]12	103546289	KJVWRZGLXRPUHV-FSBSVGJXSA-N	420.458	1.527	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	136570716	QGXSKKOWDFZPIV-SMJMKIRDSA-N	420.458	1.762	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O1	253637088	CLOQVZCSBYBUPB-AOPBGEDASA-N	410.507	1.520	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	95898567	QGQQBUILFZGYME-NLCWTHGUSA-N	415.490	1.822	30	1	HDEF	
COc1cc(Br)c([C@@H](N)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1OC	586973932	AGOKCHDEJLSMLL-CYBMUJFWSA-N	414.223	1.924	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@H](OC(C)=O)C[C@@](C)(O)C=C2OC(=O)C(CO)=C21	2356402391	GDVYNDCBHXBMIJ-IUSZMWJPSA-N	406.431	1.627	30	1	HDEF	
COCC#CC[C@H](NS(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1)C(=O)O	13862453	SBJYHMQPQSBUBA-INIZCTEOSA-N	409.464	1.086	30	1	HDEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Cn2c(=O)c(=O)[nH]c3cc(C)c(C)cc32)cc1	26671716	IQEZNGDKASVBHS-UHFFFAOYSA-N	401.444	1.960	30	1	HDEF	
C=CCc1ccc(O[C@H]2O[C@H]([C@H](O)CCCO)[C@@H](O)[C@H](O)[C@H]2OCCCCC)cc1	85592258	NKYGBRVAICAKJL-XNZMWDKWSA-N	424.534	1.949	30	1	HDEF	biogenic,in-vitro
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	95898543	HLSMAPUQSFTYPM-HYEGPXJVSA-N	415.490	1.822	30	1	HDEF	
CCc1ncnc(N2CCN(C(=O)c3ccccn3)CC2)c1C#Cc1ccc(N)nc1	149248808	HXOGYTDHOXWLMN-UHFFFAOYSA-N	413.485	1.773	30	1	HDEF	
C=C1[C@H]2C[C@@H]3[C@H]4N5[C@@H]6[C@@H]7[C@](C)(CCC[C@@]74[C@H]([C@@H]2O)[C@]3([C@@H]6OC(=O)C(C)C)[C@@H]1O)[C@H]5O	255220654	JAONFTKYPDCXJH-JNADDAEVSA-N	415.530	1.289	30	1	HDEF	
C=C[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@H]2C[C@H]1C(=COC)C(=O)CO	2356444128	LPPSQLSKPLHWFA-IIEPYNNQSA-N	412.486	1.873	30	1	HDEF	
C=C(C(=O)O[C@@H]1CC(C)=CCCC(COC(C)=O)=C[C@@H]2OC(=O)C(=C)[C@@H]21)[C@@H](O)CO	2356444470	WRINAAVIHYRMOF-ZGXWSNOMSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356709979	DXPFQBFCOCKNEU-JIQYFBHHSA-N	420.458	1.810	30	1	HDEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc3ccccc3n2)cc1	13764118	VFQQYQDWXYLYBQ-UHFFFAOYSA-N	401.444	1.940	30	1	HDEF	
CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	26181003	BJOZETKUSDMMAN-QRVBRYPASA-N	419.522	1.807	30	1	HDEF	
C[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1	299828186	HJVHLHRZTIEKNT-QGHHPUGFSA-N	422.272	1.380	30	1	HDEF	
CC(=O)OCC1=C2[C@H](C[C@H](C)[C@H](OC(C)=O)CC[C@]3(C)O[C@H]3[C@H]2OC(C)=O)OC1=O	2356695096	SVIJINNBMDYFKW-BXWBLBRMSA-N	424.446	1.612	30	1	HDEF	
CC(=O)c1cn([C@H](N=C(C(=O)O)[C@H](O)Cc2ccccc2)C(C)C)c(CO)cc1=O	2356721740	NLTBWOYMJODYQC-CTNGQTDRSA-N	414.458	1.827	30	1	HDEF	
O=C(N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cccc(O)c1	40810635	WVRWZKFANICORW-DLBZAZTESA-N	402.472	1.623	30	1	HDEF	
CC(C)[C@H](CC(=O)NCCc1cncc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O	58583359	MBDJAEAEBLABLR-HKUYNNGSSA-N	413.474	1.714	30	1	HDEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	95871332	PWFRVJBLYHDWHP-RQTOMXEWSA-N	415.493	1.583	30	1	HDEF	
CCCCCC[C@@H]1O[C@]23CC[C@H](O)[C@@]4(O)OC5=C(C(=O)[C@H](O)CC5)[C@H](C[C@@H]1O2)[C@@H]43	143506294	KBMYUOJGZWMLOK-OBPUOHQXSA-N	408.491	1.925	30	1	HDEF	
C#CCN1C(=O)CC[C@@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@H]2N(C)c1ccccc13	169355818	OCAUTPGIMYHCES-GCJKJVERSA-N	407.426	1.011	30	1	HDEF	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	195346533	OSKSRZJTOIVWJT-HBORNEMZSA-N	416.518	1.858	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	238783402	UBOLKRSAKMGLTQ-HXNNHABZSA-N	406.431	1.806	30	1	HDEF	
N#Cc1nc(Cl)cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12	586942627	YJTKBPOMPRNNKC-UHFFFAOYSA-N	405.823	1.733	30	1	HDEF	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2nc(C#N)c(C#N)nc2[nH]1	587266152	IZXDPMJLOPBSGY-UHLUBPPHSA-N	409.322	1.447	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC(=O)[C@H](C)[C@](O)(C(=O)C[C@H](C)OC)[C@@H]2OC(=O)[C@@H](C)CC	2356447741	BXKGAYOASXGOFL-OTDOCGPQSA-N	410.463	1.376	30	1	HDEF	
C=C[C@H](C=Cc1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356609206	RNEMOJUBTJOCED-CIKIIZDISA-N	414.454	1.554	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)COC(C)=O)CC(C)=C1C(=O)[C@@H]3O[C@@]3(C)[C@H]12	2356786920	SZOZPUPPJCQDKE-LMYWCVEZSA-N	416.426	1.582	30	1	HDEF	
C=CCn1c(=O)/c(=C\c2cc(OC)c(OC)c(OC)c2)[nH]c(=O)/c1=C\c1ccccc1	169348708	DJMVEGOZHCDYON-KLCVKJMQSA-N	420.465	1.406	30	1	HDEF	
C#CCN1C(=O)CC[C@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@H]2N(C)c1ccccc13	169355817	OCAUTPGIMYHCES-XMSQKQJNSA-N	407.426	1.011	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(O)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356373243	VWPIHGHCEVEOCF-IGYPPAOUSA-N	406.431	1.721	30	1	HDEF	
C=C(CN(CC(=C)S(C)(=O)=O)[C@@H]1C[C@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O	40651551	DCUZXHTUJCEBLQ-BRWVUGGUSA-N	407.598	1.981	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	95898653	LYYREMJMDQKNES-HYEGPXJVSA-N	415.490	1.822	30	1	HDEF	
CCC#CCOc1ccc(CCNC(=O)[C@H](CCC)NS(C)(=O)=O)cc1OC	103181064	YOKZNYLBRBFZPQ-KRWDZBQOSA-N	410.536	1.864	30	1	HDEF	
C[C@@](O)(C#Cc1ccc(N2CCOCC2)c(N=c2cc[nH]c(=N)[nH]2)c1)c1nccs1	1911582757	VCUYMRXFDJRYRL-OAQYLSRUSA-N	422.514	1.607	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]23O[C@@H]2C[C@H](OC(C)=O)[C@@H](C)[C@]13C	2356604817	HJGNQXYRDPMTDY-YZSLOGFLSA-N	420.458	1.945	30	1	HDEF	
COC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)c1ccc(OCC=C(C)C)cc1	96905737	GOCNONUZNMWLGG-INIZCTEOSA-N	421.454	1.179	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@]1(C)O	103549100	VPQNLDWXNPGQQT-NABHEWRGSA-N	406.431	1.420	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12	523041552	LKSXRVKBBFPGKP-UGVOCDAYSA-N	420.458	1.524	30	1	HDEF	biogenic
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356709982	DXPFQBFCOCKNEU-RVPNRMHJSA-N	420.458	1.810	30	1	HDEF	
CNc1ccc(C(=O)Oc2cc(ON[N+](=O)N(C)C)c(C#N)cc2[N+](=O)[O-])cc1	473099559	GPKBBNAZBQMMBD-UHFFFAOYSA-O	401.359	1.781	30	1	HDEF	
COc1cccc2c1N1C(=O)C=C3OC[C@@H]4O[C@@]45CN(C)CC[C@@]24C(=O)C[C@H]5[C@H]3[C@@H]14	2356413532	CJXJFPZVDOJEAR-XPKNTCFMSA-N	408.454	1.254	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)CC(C)C)[C@H]1C[C@H]2O	2356677199	KLJZYQGJDZOIRP-CYHRBBOXSA-N	410.463	1.126	30	1	HDEF	
C=CCN(C)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(N(C)C)cc3)S[C@@H]12	2356818479	DUHBZDYLVBLODC-FPSMNIFISA-N	404.536	1.391	30	1	HDEF	
O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1	13441607	FCLQINRREQAAHO-MAUKXSAKSA-N	424.450	1.424	30	1	HDEF	
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(C#N)on1	215749887	HQDCELLKCAYOCY-FQEVSTJZSA-N	407.361	1.299	30	1	HDEF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4(C=CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OS(C)(=O)=O	1857629215	VXJAWGWJZNKRIQ-YQILLVORSA-N	422.499	1.827	30	1	HDEF	
COCCNC(=O)[C@H]1CCC[C@@H](NC(=O)c2ccc(C#N)cc2)CN(C)C(=O)C1	2356302327	RPICZRKDQYHRPI-ZWKOTPCHSA-N	400.479	1.068	30	1	HDEF	
CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@H](C=O)C(C(=O)O)=C3C1	2356813985	BWLOIEUDZLSFSH-KJBJECQHSA-N	402.539	1.704	30	1	HDEF	
COC1=C/C(=C/NNC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)C=CC1=O	13123076	IXFMPUHMJVFEPR-VAWYXSNFSA-N	408.505	1.281	30	3	HDEF	
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3c2ccc(F)c3C)C1=O	13740620	SFTGOKOOQOOBTH-UPMCQBDUSA-N	424.384	1.552	30	1	HDEF	
COC1=C(C/C=C2/Cc3c(Cl)c(O)cc(O)c3C2=O)C(=O)C(NC=O)=CC1=O	101856875	KHHWICIGTLTABY-WAPJZHGLSA-N	403.774	1.489	30	1	HDEF	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@@H]12	137289580	OSKSRZJTOIVWJT-VUPLCWKBSA-N	416.518	1.858	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@H]2[C@]3(C)C=C(OC(C)=O)C(=O)C(C)(C)[C@H]3C[C@H](O)[C@]2(O)C1=O	238742195	BPJCFHARVKYGQI-VXQACOIFSA-N	404.459	1.511	30	1	HDEF	
COC[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1	299833450	SEOPFNFBRKAXBL-HNNXBMFYSA-N	422.272	1.645	30	1	HDEF	
CCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/CC(C)C)nc32)[C@H](O)[C@@H]1O	13472030	RBMRAKBRTSQFJZ-DXALFEDPSA-N	423.543	1.615	30	1	HDEF	
Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	254200457	QPMPADMFJMVFQR-RSJGLCBASA-N	422.890	1.690	30	1	HDEF	
CC/C(=N/CCCN1CCOCC1)c1c(O)nc(=O)n(-c2ccccc2C)c1O	1779705211	CIUSAPYPVJWFCQ-JWGURIENSA-N	400.479	1.874	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(=CCO)OC(C)=O)[C@@H]12	2356419942	KFCKDZJAJBJSKU-NXWXRZEISA-N	406.431	1.483	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)C=CC(=O)[C@@]1(C)O	2356588458	VPQNLDWXNPGQQT-SKGSVYIYSA-N	406.431	1.420	30	1	HDEF	
COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCCON=C(N)N)c1	13489451	HLMOWVJEQDTZRJ-UHFFFAOYSA-N	409.464	1.745	30	1	HDEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1	13863159	HHBPKZBAARQLJG-NSHDSACASA-N	424.391	1.588	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1	95601947	ZSUKBHXIWPHONU-KCZVDYSFSA-N	416.543	1.549	30	1	HDEF	
C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	211530802	KHCKIJOBWGIPFP-WZZDBOSUSA-N	414.495	1.285	30	1	HDEF	
C=CCCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)C(C)C)C(C)C	1857774664	ZJXWRUNOHLOIPK-KFGODFMUSA-N	424.538	1.975	30	1	HDEF	
COC1=C/C(=c2/cnc3n2NC(c2cccc(OC(F)(F)F)c2)=CC=3)C=CC1=O	205206532	YMGWJXFSFRABCA-SSZFMOIBSA-N	401.344	1.980	30	3	HDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12CO[C@H](O)[C@@H]1[C@@](C)(COC(C)=O)CC[C@@H]2OC3=O	2356692427	VYOSWDPVXMLMAE-KPNNWHNKSA-N	404.459	1.768	30	1	HDEF	
CCCCO[C@@H]1C[C@H](C(=O)NCCC#N)N(C(=O)CN(C)C(=O)c2ccccc2)C1	4547226	QICUBVUVGGSHBC-RTBURBONSA-N	414.506	1.575	30	1	HDEF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)c1	4548089	YNUKZTDZAKYMKC-HKUYNNGSSA-N	409.446	1.315	30	1	HDEF	
C=CCN1C(=O)[C@H]2[C@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCC1	12471594	XANIKYZLQSODCB-YULQKLFDSA-N	413.518	1.441	30	1	HDEF	
C=CCN1[C@H](c2ccccn2)[C@@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@@H]1c1ccccn1	28970625	VNRGZGMBZXQNDQ-MKXGPGLRSA-N	409.442	1.908	30	1	HDEF	
CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NN1CCNCC1)CO2	45255120	WMVXXLHWHUTRDV-TWYNJABESA-N	409.527	1.609	30	1	HDEF	
CC(C)C#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	95663186	SUPMNDPPMMPPBV-WRALFONMSA-N	417.509	1.829	30	1	HDEF	
CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C#N)c2)CC3)C1	113566734	QYKVVILWEUZZEO-INIZCTEOSA-N	408.462	1.704	30	1	HDEF	
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C/[C@H]3OC(=O)[C@@]1(C)[C@@H]23	169360662	UNFGCPCUYMXWDG-BWGQGWTKSA-N	420.458	1.803	30	1	HDEF	
C[C@@H]1CCC(=NNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ncc(C(=O)O)c(=O)n21	253691499	RXXMPMCQLZYZSW-MRVPVSSYSA-N	402.323	1.929	30	1	HDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)COC(=O)C(=O)O)[C@H]1CC=C1C(=O)OC[C@@H]1O	2356836542	LBWGMBCRIXRVEF-LQTXRRJTSA-N	422.474	1.598	30	1	HDEF	
C#CCNC(=O)C[C@@H]1c2nc(NC(C)=O)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222259	LHTPVJLGTHJSNM-OOMPXQIXSA-N	419.547	1.657	30	1	HDEF	biogenic
CN1C(=O)NC2(CCN(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)CC2)C1=O	28958259	USHMVOYUHZUPCH-UHFFFAOYSA-N	409.494	1.865	30	1	HDEF	
Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@H](NCc3cccc(C#N)c3)[C@@H]2O)cc1	2356288202	YEURVEOCJWWXHP-UFYCRDLUSA-N	401.488	1.063	30	1	HDEF	
O=C1C(O)=C(C2=C(O)C(=O)c3cc(O)cc(O)c3C2=O)C(=O)c2c(O)cc(O)cc21	56874907	NOKUEYSCIIGRDQ-UHFFFAOYSA-N	410.290	1.591	30	1	HDEF	biogenic,in-vitro
N#Cc1cc2nc(-c3nn(CC(=O)O)cc3I)[nH]c2cc1C#N	587185631	MYRZTQHRSNKGFQ-UHFFFAOYSA-N	418.154	1.859	30	1	HDEF	
O=C(O)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1	587885171	BWHWPFPRJRFDBQ-UHFFFAOYSA-N	411.201	1.893	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@H]3O[C@@]32C)[C@H]1C	1857742032	URGUBECARCAPRI-KTMJZPIGSA-N	417.458	1.513	30	1	HDEF	
CC(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]23O[C@H]2C[C@](C)(O)[C@]3(Cl)[C@H]2OC(=O)[C@@H](C)[C@H]12	238759963	SKUDQVAPWPVZPH-HFDQNHLESA-N	402.871	1.157	30	1	HDEF	
C=C(CO)C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	238777117	AALHLBOYBDTNEN-XDFHRJKLSA-N	418.398	1.029	30	1	HDEF	
CCCC/N=C(/NC#N)N1C[C@H](N(CC)C(=O)CO)C(c2ccc(Cl)cc2)=N1	653885939	DRBVFAILYCGTBT-INIZCTEOSA-N	404.902	1.796	30	1	HDEF	
CN1C(=O)[C@]2(C#N)CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cnccc21	1772579290	KDKCFKZBENJPAX-AUUYWEPGSA-N	412.427	1.085	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@H](O)CC[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356538886	ULQPNXVEHVDZLE-NJYHUXDQSA-N	420.458	1.908	30	1	HDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CC#N)c(O)ccc3nc2-1	13649180	NZCYVATWWVIJLW-QFIPXVFZSA-N	403.394	1.851	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)CC)[C@@]2(C)O1	27555303	BCLVIIAXLNEFOX-DASNBJDUSA-N	424.534	1.910	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@@]12C	169363889	OHCQJHSOBUTRHG-LHZIVXLGSA-N	410.507	1.520	30	1	HDEF	
CC1=C(C(=O)O[C@]23OC[C@]4(C)[C@@]5(O)CC[C@@H](C)[C@@]5(CC(=O)[C@]24C)[C@H]3O)CCC1=O	1772647662	BIBFBLSEWSBVEL-ZNJMZROBSA-N	404.459	1.443	30	1	HDEF	
C=C1C(=O)[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H]1O[C@@]21C	2356783688	LWZIBQYIQKTBQF-FOKYSUQNSA-N	416.426	1.438	30	1	HDEF	
Cc1c(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C	40466078	ZHUCBYHEKJCVPB-DWXAVSTPSA-N	422.445	1.910	30	1	HDEF	
CCCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Cc4cccnc4)CC(=O)N3[C@H]2CO)cc1	95798119	ZJLYRRADZFUBIO-OTNCWRBYSA-N	417.509	1.973	30	1	HDEF	
C[C@H](O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	95875019	XLQHVCDYKWBXSI-ZQAWKMMESA-N	419.525	1.879	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	95898558	QGQQBUILFZGYME-BGRCLHOASA-N	415.490	1.822	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H]([C@@H](OC(=O)/C(C)=C\C)C[C@H]1OC(C)=O)[C@H](C)[C@H]2O	238732396	GVODLXLNPNBYNC-GKSZCFFYSA-N	422.474	1.292	30	1	HDEF	
C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccn(C)n3)cc21	1857631072	FSDCNNMKTJJSQA-INIZCTEOSA-N	405.410	1.476	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@@H](O)CC=C(C)C(N)=O)C1=O	2356412882	GBBLKHXBUPVKJV-GSCBBHAMSA-N	415.442	1.913	30	1	HDEF	
Cc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c1OC(=Cc1ccc(O)cc1)C2=O	2356477206	QAHBZNNBXKMITG-JOQNPRAKSA-N	414.410	1.523	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C[C@H](OC(C)=O)C=C(C)C=C2OC(=O)C(CO)=C21	2356574065	LPPWEAUPTYGJCA-ZVGUJKQYSA-N	406.431	1.627	30	1	HDEF	
CO[C@@H]1[C@H](C)O[C@@H]2Oc3c(cc(C=NO)nc3-c3ccccn3)O[C@@]2(OC)[C@@H]1O	2356700645	DFSOBOMFQVOJDJ-JNMNRVMHSA-N	403.391	1.186	30	1	HDEF	
CC(C)C[C@H](NC(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)NCC#N	82061417	QSQGNHOVBJULFM-KRWDZBQOSA-N	401.467	1.335	30	1	HDEF	
CC(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)[C@H](O)[C@@]3(C[C@@H]3C)C2=O)[C@@]2(C)CC(=O)C(C)=C(C)[C@@H]12	238781700	USCKUXUXQDJZGI-GTDHGYMOSA-N	402.443	1.060	30	1	HDEF	
CC(=O)OC[C@@]12[C@H](CCC(=O)[C@@]13CO3)[C@@]1(C[C@@H](c3ccoc3)O[C@@H]1O)[C@H](C)C[C@H]2O	1642676554	LODLOXLOCXDUTE-BBBSVGCKSA-N	420.458	1.744	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)CCC(=O)[C@@H](C)[C@H]1O	2356465991	NSLJTGZGTOMNNG-BYIJLXJXSA-N	406.431	1.566	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	2356648764	PGEROJAKJWOTSP-AHIBWEKBSA-N	420.458	1.762	30	1	HDEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95869582	PWFRVJBLYHDWHP-FBLLAGFSSA-N	415.493	1.583	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C=C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CCOC(C)=O)[C@H]12	2356374766	FHAOJCKOQIDTRQ-NFSXTHTRSA-N	418.442	1.542	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(C)=O)C[C@@H](OC(=O)C(=CCO)CO)[C@H]12	2356419871	HUECRIVMVDCTHS-VAMGGRTRSA-N	420.458	1.527	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C(=O)OC)C[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12	2356433960	ZXPYTEJDGFBPMI-LPEDPZOBSA-N	406.431	1.374	30	1	HDEF	
CO[C@@H]1[C@H](OC(=O)C=C[C@H](O)[C@H](C)O)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	2356613533	PBVLBMJXKARLBU-ZQINFGIGSA-N	410.507	1.904	30	1	HDEF	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34O)[C@]13O[C@@H]3[C@H](O)[C@@H]2c1ccc(=O)oc1	2356644954	YZSMQRNPAVFZGJ-FJQGPRPDSA-N	418.486	1.069	30	1	HDEF	
CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)O	2356696395	XHUWOZSYNQDIPZ-BVSLBCMMSA-N	417.458	1.320	30	1	HDEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-]	13863161	MMQDSLKYJQNMKJ-NSHDSACASA-N	424.391	1.588	30	1	HDEF	
CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@H]1O2	95898665	LYYREMJMDQKNES-OYSPMZIOSA-N	415.490	1.822	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(=O)[C@H](C)CC)C[C@@H](OC(C)=O)C=C(CO)C(=O)C[C@@H]12	2356380604	LTIMCRDLRYFHGE-YGHRRAFVSA-N	420.458	1.813	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2O[C@]23C[C@]2(O)OC(=O)C(C)=C2[C@H](OC(C)=O)[C@@]3(C)[C@@H]1C	2356504405	PWJUIFHLEYIAEJ-SZIZGESBSA-N	420.458	1.945	30	1	HDEF	
COC(=O)[C@]12O[C@@H]1[C@H]1C[C@@H]3[C@@]4(C)C[C@H](c5ccoc5)O[C@@]45C[C@@H](OC5=O)[C@]32C(=O)O1	2356565639	FZLCCQVZOOLAJI-RYDMLDGASA-N	416.382	1.058	30	1	HDEF	
C/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1	40556695	XLZPLJIJVNNCMP-AWEZNQCLSA-N	424.502	1.577	30	1	HDEF	
CC(C)C[C@H](C(=O)NCC#N)n1cnc2c(NCCCN3CCOCC3)ncnc21	82061667	QSHAVTXTMJDTFT-MRXNPFEDSA-N	414.514	1.187	30	1	HDEF	
CC[C@H](/C=C/C=C/C=C/C(=O)c1c(O)c([C@]2(O)CC[C@@H](O)CC2)cn(O)c1=O)CO	102809558	WXLPIUFTKBWEGE-PSDYKBHNSA-N	419.474	1.784	30	1	HDEF	
C=CC[C@@H](O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@@H]12	253778726	JSWHBVQUNCYCQO-OYDXOGPDSA-N	401.459	1.836	30	1	HDEF	
CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C#N)cc3F)nn2)CC1	1857534547	BBQWHVCROOEWIC-UHFFFAOYSA-N	400.414	1.971	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H](O)C(CO)=C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356544671	YFZOFRUGGINRJU-OMQSBVIBSA-N	420.458	1.524	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@@H]2COC(C=CC(=O)O)=CC2=CC(=O)[C@@]1(C)O	2356719474	ZDFHVFVPRFCIRZ-YFZFPPMRSA-N	416.382	1.363	30	1	HDEF	
CC1=CC(=O)/C(=C2/C=C(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)NN2)C=C1	104027675	ZVWZQUSGKYCBKS-MSUUIHNZSA-N	403.442	1.754	30	3	HDEF	
C[C@@H](N)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO	66099284	VMHKUNCVQNGEJS-DYESRHJHSA-N	421.501	1.139	30	1	HDEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(CCOCCO)CC4)[C@H]3C[C@H]12	82051506	DCMSSKJGUVGMJI-AIDNLNPPSA-N	406.567	1.927	30	1	HDEF	
Cc1nnc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)o1	1772590764	UVBVJNRVACKCMP-OAHLLOKOSA-N	407.434	1.578	30	1	HDEF	
CO[C@@H]1C[C@]2(CC[C@@]3(O2)[C@]24CCC[C@@H](C(=O)OC2)[C@H]4[C@@H](OC(C)=O)C[C@@]32CO2)CO1	2356353007	GCODRCOAJBAVSS-QEZIDLHRSA-N	422.474	1.731	30	1	HDEF	
C=C(O[C@@H]1[C@H](O)C=CC2=C(O)C(=O)C[C@H]21)C(=O)OCC(=C)[C@H](O)C(=O)CCCCC	2356718295	QEUHGZGGGPRQOJ-DOSUHQCWSA-N	420.458	1.827	30	1	HDEF	
C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)ccc(C3=CC[C@@H](O)[C@@H](C)O3)c1C2=O	2356796292	NBYDPDSCCMCUBB-VKGQZYTDSA-N	412.394	1.681	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@]1(C)C(=O)C2=C(C=C(/C=C/CO)OC2)C[C@H]1O	14723066	ZRJGOGLZGFEQJT-RIEYKTBPSA-N	402.399	1.415	30	1	HDEF	
CN(C)CC(=O)N1[C@H](CO)[C@@H](c2ccccc2-c2ccc(C(=O)N(C)C)cc2)[C@@H]1C#N	95797695	WRKSJJAZGJZWGX-XJUOHMSHSA-N	420.513	1.796	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H](C)[C@@H]3[C@H](O)CC(=O)[C@@]3(C)[C@@H](OC(=O)[C@H](C)CC)[C@H]1[C@@H]2OC(C)=O	238732197	OKARVHNNDURWNX-HZDCTREBSA-N	422.474	1.580	30	1	HDEF	
CC(C=C[C@]1(O)C(C)=CC(=O)C[C@]1(C)COC(=O)C[C@@](C)(O)CC(=O)O)=CC(=O)O	2356484767	HBBVFDNZOWNNLQ-HKBOAZHASA-N	424.446	1.389	30	1	HDEF	
CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@@H]1C(=COC)C(=O)CO	2356587840	ZKHAJCMSUJTTGZ-BFSXNFSYSA-N	400.475	1.794	30	1	HDEF	
CC(C)CC(=O)C1=C(O)[C@@](O)(C(=O)C[C@H]2OC2(C)C)[C@@H](C[C@H](O)C(C)(C)O)C1=O	13334668	ZBRPCUWVJNPMIY-MQGLRAHYSA-N	412.479	1.002	30	1	HDEF	in-man
C=CCN1[C@H](c2ccccn2)[C@@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)[C@@H]1c1ccccn1	28970631	VNRGZGMBZXQNDQ-QGFMHUBQSA-N	409.442	1.908	30	1	HDEF	
O=C(O)CN1C(=O)CN(/N=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)s2)C1=O	29043974	GVUYLQBYFPWEFW-NGYBGAFCSA-N	403.372	1.502	30	1	HDEF	
COCCOc1cc2ncnc(NC3=CC(=O)C(N4C[C@H]4C)=CC3=O)c2cc1OC	137514464	SPCUFVISUKIZCA-KAZICMLHSA-N	410.430	1.699	30	1	HDEF	
CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1	238752424	PPVSMIDZHQQZSB-SHBWHFDQSA-N	418.442	1.952	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	299844277	FGHHYGLRTWXEOP-DXLJMWEQSA-N	420.458	1.762	30	1	HDEF	
CCCC[C@H](O)/C=C/C1=C(CO)[C@@H](O)[C@@H](O)[C@](Cl)(C/C=C(\C)C(=O)O)C1=O	1857590115	SVHYCWCWJWZMDV-UBZHSZHPSA-N	402.871	1.086	30	1	HDEF	
N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CO)n1	168478704	NZZCZIGYDUQCSB-NEPJUHHUSA-N	412.393	1.781	30	1	HDEF	
C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23	238751096	MWNQLKJLBDPAKN-TVESPBQWSA-N	404.415	1.333	30	1	HDEF	
Cn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21	1857565491	SDSHFKBDYCVKDZ-AATRIKPKSA-N	409.450	1.331	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356457253	JEQINSIZULHQFJ-XAUGGJLPSA-N	420.458	1.764	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]21	2356464817	CYHCRTITWHTHSY-USIAYAAPSA-N	418.442	1.566	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	95794953	ZSUKBHXIWPHONU-TUNNFDKTSA-N	416.543	1.549	30	1	HDEF	
C=CCOCc1ccsc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	103196222	HEEWQSBRRNFXKA-UHFFFAOYSA-N	414.465	1.768	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc(NCCO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	169362802	QOOIBMDGLSHHAN-MOEJVMLJSA-N	405.447	1.242	30	1	HDEF	
COC(=O)[C@@H](C#N)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(C)=O	169721442	LMFICECOKVAVDM-BZSNNMDCSA-N	401.463	1.147	30	1	HDEF	
C=C1[C@H]2C(=O)C=C(C)[C@H]2[C@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]1O	2356391807	DJOCELBIMJLMPG-WMDIELAYSA-N	416.426	1.198	30	1	HDEF	
O=C(NCc1ccc(Cl)cc1)c1cn(CCO)c2sc(C#CCO)cc2c1=O	1549290	BNXIDEJNZJEGHM-UHFFFAOYSA-N	416.886	1.983	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@@]3(OC)C[C@@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	15196054	MEJPFLKDAHVOFR-ROIJRDMDSA-N	408.447	1.167	30	1	HDEF	endogenous,in-man
CC(C)[C@H](NC(=O)c1csc(-c2cscn2)n1)C(=O)NCCCC(=O)NO	147359351	JUCCYZNRZWSEEO-ZDUSSCGKSA-N	411.509	1.423	30	1	HDEF	
C=C(C)[C@H]1C[C@@H]2O[C@@](O)(/C(C)=C/C(=O)/C=C(/C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O	195034515	HMJCTYOUGGYKMA-SQHTUUGSSA-N	418.442	1.516	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H](O)[C@@H]12	523041879	UZTYOOVAPGOQDZ-WGQDDTGRSA-N	420.458	1.762	30	1	HDEF	biogenic
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@H](O)CC=C(C)C(N)=O)C1=O	2356412884	GBBLKHXBUPVKJV-MHLYXQECSA-N	415.442	1.913	30	1	HDEF	
COc1ccc(C=C2Oc3cc(OCC(=O)N[C@H](CO)C(=O)O)ccc3C2=O)cc1	2356537070	XIWFLOOIDHJLOF-MRXNPFEDSA-N	413.382	1.252	30	1	HDEF	
CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O	3963763	UUXBTSRITCUIRR-LPHOPBHVSA-N	413.474	1.941	30	1	HDEF	
CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])[C@H](C)C(=O)NO)cc1	26296890	BIQVCMPTCWVLRY-GFCCVEGCSA-N	421.431	1.882	30	1	HDEF	
C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@@H]12	34148761	JSVOXPWUQZGBSV-LELQSCERSA-N	424.497	1.726	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCc3ccccc3)cc1)[C@@H]2CO	95795272	QFMSRDLSQPPWMX-SLSDLSHTSA-N	418.493	1.425	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)OC(C)=O)[C@@H]12	238778082	KFCKDZJAJBJSKU-OZUMLPCYSA-N	406.431	1.483	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	523041437	BYUKSWNOQHMDGX-YPWLOKRNSA-N	420.458	1.764	30	1	HDEF	biogenic
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)O[C@@H]2C[C@H](O)C(C)(C)[C@@H]4[C@H](O)OC[C@]432)[C@H]1OC(C)=O	2356458956	XCEZBWBWHUZDOU-FCVUTZPESA-N	406.475	1.558	30	1	HDEF	
CC[C@]12O[C@@]13CCCCN(C3=O)[C@H]([C@@H]1C[C@H](C)C(=O)O1)CC(=O)[C@@H]1[C@H](C)C(=O)O[C@H]12	2356632765	RVGOCRLKCOGJNM-SWAFOGPNSA-N	419.474	1.387	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H]1O[C@@]1(COC(C)=O)CCC=C(C)[C@@H](O)CC=C(C)[C@H]2O	2356664372	SBTZVNIBVMVSSU-ILCWUGSVSA-N	406.475	1.973	30	1	HDEF	
CO[C@@H]1[C@H](C)O[C@@H]2Oc3c(cc(C=NO)nc3-c3ccccn3)O[C@]2(OC)[C@H]1O	2356700644	DFSOBOMFQVOJDJ-FFIOCQKFSA-N	403.391	1.186	30	1	HDEF	
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(Cl)(Cl)Cl)NO	13808246	JVBPIOHSXSYBRG-UHFFFAOYSA-N	406.631	1.560	30	1	HDEF	
C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)CO1	72178995	MZHBZSGFVGKNQP-QLAYCGNHSA-N	400.383	1.621	30	1	HDEF	in-vitro
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)O[C@@H]2CCC(C)(C)[C@H]4[C@H](OC(C)=O)OC[C@@]324)[C@@H]1O	238759476	USFFJRSZHZFELR-WOPTXYMMSA-N	406.475	1.558	30	1	HDEF	
CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@H]1CN	299823249	DOYXFBAYCBKTSP-DBILBVKRSA-N	407.377	1.057	30	1	HDEF	
CCOc1ccc(C[C@H]2C[C@H]2C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1	1772651380	HDBVIGOTKGSSOC-QWHCGFSZSA-N	411.462	1.969	30	1	HDEF	
CC(=O)OCC1=C2[C@H](OC(C)=O)[C@@H]3O[C@@]3(C)CCC[C@@H](C)[C@@H](OC(C)=O)[C@H]2OC1=O	2356607934	WRKXPKPQKPKQHU-CXVOIWHASA-N	424.446	1.612	30	1	HDEF	
CN(C)CC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@@H]1C#N	95897576	JGASAQCRFHELFK-QZNHQXDQSA-N	420.513	1.796	30	1	HDEF	
COC(=O)CC1=C(C(=O)OC)[C@@H](c2cc(OC)c(OC)cc2OC)[C@@H](C#N)C(=N)O1	169691347	ROEAOWKOUFJOCO-DIFFPNOSSA-N	418.402	1.933	30	1	HDEF	
CC#CCn1c(N2CCC[C@H](N)C2)nc2cnn(CC(=O)c3ccccc3)c(=O)c21	29045337	WUQZEVWHZRAQLY-KRWDZBQOSA-N	404.474	1.427	30	1	HDEF	
CN(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccccc4)CC(=O)N3[C@H]2CO)cc1	95795601	ZQFRQLIUSFSJPL-AOHZBQACSA-N	417.509	1.411	30	1	HDEF	
CC(C)CC(=O)C1=C(O)[C@@](O)(C(=O)C[C@@H]2OC2(C)C)[C@H](C[C@@H](O)C(C)(C)O)C1=O	100772731	ZBRPCUWVJNPMIY-VBYPKRBJSA-N	412.479	1.002	30	1	HDEF	endogenous,in-man
OB1OCc2ccc(/N=C/c3ccc(/C=N/c4ccc5c(c4)B(O)OC5)s3)cc21	1857593667	ZIDJLFURKBSKJY-WDBPGAOMSA-N	402.049	1.685	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(CO)=C(Cl)C(=O)C3=C(C)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356722962	UYQGWIPKURAUPZ-VLMXICCQSA-N	408.834	1.337	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	27553868	OHCQJHSOBUTRHG-JUNUGENXSA-N	410.507	1.520	30	1	HDEF	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	169294562	XANIKYZLQSODCB-ZFXLNCEJSA-N	413.518	1.441	30	1	HDEF	
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncc(F)cn1	205808486	MJHURDVSKAVVBG-FQEVSTJZSA-N	411.368	1.369	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	257475510	LOQBOYSPYWSYGO-BZWSFICKSA-N	424.490	1.744	30	1	HDEF	endogenous,in-man
C=C1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O[C@@]2(COC(C)=O)CC[C@H]2[C@@H]([C@H]1O)C2(C)C	2356538575	JSIKPTZSUFAQIO-MQHYHEFHSA-N	410.463	1.534	30	1	HDEF	
C=C[C@@](C)(CCC=C(C)CCC=C(C)C(=O)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356555141	KHCKIJOBWGIPFP-OVDOOKCHSA-N	414.495	1.285	30	1	HDEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@H](CCN2Cc2cn(C)c3ccccc23)N1C	2356824429	GUUWFEWDPIYOQW-JZWVFAODSA-N	421.545	1.081	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	523041878	UZTYOOVAPGOQDZ-QORSTCNQSA-N	420.458	1.762	30	1	HDEF	biogenic
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C#N)cc(Br)c2[nH]1	586940302	ZGLKKKWQHPDIPB-QMMMGPOBSA-N	409.269	1.970	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCC[C@](C)(O)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12	2356665566	MXSFJGBBCLJHSF-IWQHBPENSA-N	422.474	1.749	30	1	HDEF	
CCN(CC)C(=O)c1ccc(C2=c3ccccc3=C(N=C3C=CC(=O)C=C3)NN2)cc1	13126036	QZIQUTJBNIUTFY-UHFFFAOYSA-N	412.493	1.635	30	3	HDEF	
CC(=O)O[C@H]1CC[C@@H]2[C@]3(C[C@@H](O)c4ccoc4)C(=O)OC[C@]2([C@H](O)C[C@H]3C)[C@@]12CO2	32302223	YXZZVNUGSZFDMS-TZYYKWLLSA-N	420.458	1.744	30	1	HDEF	
C=C(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(CO)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	135746408	SGOTVEBFZHNFHE-YTBPQBKGSA-N	404.415	1.176	30	1	HDEF	
COC(=O)[C@H]1CCCN1C(=O)[C@H](CC(C)C)N[C@H](C#N)[C@@H](N)Cc1ccccc1	29254852	XFIFYSDGOLDFKE-VNTMZGSJSA-N	400.523	1.617	30	1	HDEF	
CC/C=C\[C@@H]1O[C@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	40402216	UCUHTBUWKCQZNJ-HEXMCVDWSA-N	413.426	1.048	30	1	HDEF	
C=C1C(=O)O[C@H]2C[C@H](CO)[C@]3(O)C[C@@H](OC)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	238738354	QDFVQESOQXYKTD-ITGBKOQGSA-N	410.463	1.247	30	1	HDEF	
C=CC(C)(C)[C@@]12C[C@@]3(O)C(=O)N/C(=C\c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12	238769684	KZSZQDUCTFQAES-XJIPBONXSA-N	405.458	1.703	30	1	HDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](OC(C)=O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)OC	2356480673	LYXOICOQTBVFJY-DVNHXMFWSA-N	402.443	1.686	30	1	HDEF	
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NCC2OCCO2)nc1	28566110	HAJMCNFBWNOTTB-UHFFFAOYSA-N	417.369	1.346	30	1	HDEF	
CO[C@]12[C@H]3N[C@H]3CN1c1c(O)c(C)c(/N=C3/C=CN=N3)c(O)c1[C@@H]2COC(N)=O	169323227	IIRVNIYHMOQXIF-BIBQKANESA-N	400.395	1.111	30	1	HDEF	
C=C[C@@]1(C)[C@H]2[C@@H](OC(=O)C(C)C)[C@@H]3C(=C)C(=O)O[C@@H]3[C@@H]1O[C@H](OC(C)=O)[C@@]21CO1	169663126	UKKQHKIAOHJEFX-LYEGGWQISA-N	406.431	1.531	30	1	HDEF	
COC(=O)[C@]1(O)C=CC[C@H](C)OC(=O)c2c(O)cc(OC)cc2[C@@H]2O[C@@H]2C[C@H]1O	2356506374	KFYHMUXHQAGCDJ-ZWIRJNJJSA-N	408.403	1.001	30	1	HDEF	
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccncc3)cc2)[C@H]1C(=O)NO	28394277	DOOZILOLHOKUGO-PKOBYXMFSA-N	421.475	1.070	30	1	HDEF	
CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)N	101878966	VRTFQDPISWTPJK-JVMBGAFUSA-N	403.414	1.499	30	1	HDEF	
COC[C@@H](COc1nc(Oc2ccc3c(c2)COB3O)c(Cl)cc1C#N)OC	169938774	WLRPIEXEHDHNIW-AWEZNQCLSA-N	404.615	1.657	30	1	HDEF	
CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2CNC1=CC(=O)c2ccccc2C1=O	1857774095	IRTXXWRMLWHLET-DABHTEOTSA-N	415.442	1.936	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](O)C=C(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@H]12	2356481513	RTTZVQOUFITRBN-RMMWZPCPSA-N	420.458	1.524	30	1	HDEF	
C=C(C)[C@@H]1CC[C@H](C(=O)OC)[C@H](O)C(=O)C[C@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	2356534221	YRXOAIMFDGABGW-YHILVRBYSA-N	422.474	1.998	30	1	HDEF	
CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cnccn4)C[C@@H]23)cc1	95866735	FVXAHLQUXZBXGS-XJUOHMSHSA-N	418.497	1.686	30	1	HDEF	
C#CCCCO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	195346545	OSKSRZJTOIVWJT-JLYZWFCQSA-N	416.518	1.858	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356617627	KQOHKPVVWDQKJE-JYQXMMRDSA-N	422.474	1.844	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@@H](C)[C@@]34C[C@](O)(C=O)C(C(=O)O)=C3C[C@H]2[C@]42CCCN1C2	2356814034	BWWMXRIFKSHUCZ-PHMMDLCTSA-N	411.502	1.038	30	1	HDEF	
Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)n1[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	17252258	QPMPADMFJMVFQR-DZVNLGKHSA-N	422.890	1.690	30	1	HDEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1	82065578	FWFPFRAOQXVFDP-KRWDZBQOSA-N	421.519	1.915	30	1	HDEF	
N#Cc1ccc2oc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc2c1	84687229	ARWOQKSGCIDNNZ-RDJZCZTQSA-N	412.519	1.085	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@](C)(O)C(=O)CC=C(C)C[C@H]2OC(=O)C(=C)[C@H]21	2356488952	FCYRUIVZYHKCPI-JYTGUGRZSA-N	406.431	1.564	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	5518754	OHCQJHSOBUTRHG-WWVGWVLGSA-N	410.507	1.520	30	1	HDEF	biogenic,in-vitro
COc1ccc2c(c1)[n+]([O-])c(C#N)c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[n+]2[O-]	5582868	OROONQAAYQLBOY-UHFFFAOYSA-N	422.401	1.222	30	1	HDEF	
CCCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1CN	27191676	QHQXWCQZVJWOMX-OIGYVUSJSA-N	417.441	1.746	30	1	HDEF	
C=CC(C)(C)c1[nH]c2ccc(C[C@H]3OC3(C)C)cc2c1/C=c1\[nH]c(=O)c(=C)[nH]c1=O	85564499	XMXFNKUBZDSBML-XLXASQRYSA-N	405.498	1.967	30	1	HDEF	
COc1ccc(S(=O)(=O)N(CCC(=O)NO)CCc2cccc(OC)c2)cc1	95562556	LJUMGEXWFSGEGC-UHFFFAOYSA-N	408.476	1.833	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H]12	137934794	UVRIFAYGSSDVER-QGYAONMESA-N	422.474	1.890	30	1	HDEF	biogenic
CC1=C(N)/C(=N/Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)[C@H](C)C1=O	169715195	IQJTUUUXZKEOGF-CFXPEFFESA-N	413.459	1.671	30	1	HDEF	
O=C(NO)c1ccc(-c2cn([C@@H]3C[C@@H](CO)N(CCc4ccccc4)C3)nn2)cc1	653919254	HIOYVHVFNZZQDH-UXHICEINSA-N	407.474	1.915	30	1	HDEF	
CCNC(=O)[C@@H]1C(=O)ON(C(=O)c2ccc(N3CCOCC3)c(F)c2)[C@H]1C(C)C	1772611262	NMWPNXBBIBGSJF-SJORKVTESA-N	407.442	1.353	30	1	HDEF	
C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cc[nH]c(=N)c3)cc21	1857635877	QWQNQYONJSSPHM-QGZVFWFLSA-N	417.421	1.550	30	1	HDEF	
Cc1ccc([N+](=O)[O-])cc1NC(=O)/C(CC(=O)c1sc(C(N)=S)nc1C)=N\N	17214694	CKSJMDVUZWMVAE-NHDPSOOVSA-N	420.476	1.829	30	1	HDEF	
CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NO)cc1	27555708	UAZNQIMPXZDEFV-GFCCVEGCSA-N	421.431	1.882	30	1	HDEF	
CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC(C)(C)O)cc3)[C@@H]2C1	95874378	CSFNRWVVSOUUGY-ACRUOGEOSA-N	420.575	1.383	30	1	HDEF	
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OCCc2cc(C(N)=O)sc2-3)C1=O	219497741	FBSPGNYLGCSGPJ-FQEVSTJZSA-N	400.431	1.533	30	1	HDEF	
C=C(C)[C@H](CC(=O)OC)C1=C[C@H]2C(=O)O[C@@H]3C[C@](C)(O)[C@@H]([C@@H]32)[C@]12CC(=O)C[C@@H]2O	238757510	RTCUGKLGJQJCEB-URLGSJTKSA-N	404.459	1.321	30	1	HDEF	
C/C=C/C=C/C(O)=C1\C(=O)[C@@]2(C)C[C@@]3(C(=O)C(Cl)=C[C@H](O)[C@@H]3O)[C@@H]1[C@](C)(O)C2=O	238765601	PHXAMGFMNFACCT-UESXOCAJSA-N	422.861	1.273	30	1	HDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@H]1[C@H]2O)[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2C[C@H]3OC	504815497	ZQIGHWRHTAZXRJ-BXUYCDQVSA-N	418.486	1.809	30	1	HDEF	biogenic
COc1cc(/C=N\NC(N)=S)ccc1OCc1cn(CC(=O)c2ccccc2)nn1	1857630942	LFSGCLYJZXBWES-YVNNLAQVSA-N	424.486	1.916	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356732138	ZGWLGOOKDGKGSZ-MZAFEIHVSA-N	402.399	1.706	30	1	HDEF	
CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(O)cc43)C2=O)CC1	40403783	MPQQCGOFEJUTCO-RELWKKBWSA-N	415.494	1.171	30	1	HDEF	
CON1CCN/C1=N\c1ccc(NC(=O)c2ccc(/N=C3\NCCN3OC)cc2)cc1	95585461	WPWNDMVEBUUHCJ-UHFFFAOYSA-N	423.477	1.847	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C=O)NC(=O)NC1=O)C2	149667506	CEYGEGGSWNVPPZ-JOCHJYFZSA-N	403.394	1.093	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](OC(=O)CC)[C@H](O)[C@@]2(C)O1	253819965	ZJDCOSLEXQHQRD-GNHXKFTJSA-N	424.534	1.910	30	1	HDEF	
CCOc1ccc(C[C@@H]2C[C@H]2C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1	1772651378	HDBVIGOTKGSSOC-CHWSQXEVSA-N	411.462	1.969	30	1	HDEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC[C@@]1(C)N	71281437	IABAKLGHNLKEGM-IXOWOOARSA-N	403.414	1.499	30	1	HDEF	
C=CC(=O)N1CC(n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1	222790090	GYXODBZTJVUDOH-UHFFFAOYSA-N	404.430	1.395	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@H](C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12	6037434	OLFNVRXCVQOTPN-ZBTOSGMISA-N	408.447	1.644	30	1	HDEF	in-vitro
OC[C@@H](O)[C@@H](O)[C@@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	43663992	XGYBQJZHEADNIN-HRMDOYOZSA-N	410.229	1.102	30	1	HDEF	
CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1N	45301092	KSZDSPPAHYDVDZ-MGONWTETSA-N	418.425	1.722	30	1	HDEF	
CCCCCCCC(=O)O[C@H]1[C@@H](F)[C@H](n2ccc(N)nc2=O)O[C@@]1(CO)CCl	147005728	FRUJOUZBMFXGEM-KYHPRHEASA-N	419.881	1.935	30	1	HDEF	
CC=C(C(=O)OC)[C@@H]1C[C@H]2OC(=O)[C@@]1(C=O)[C@]13CCN(C)[C@@]21N(C)c1ccccc13	2356481375	NSPNSWRQPIWQBJ-QZWSAVPRSA-N	410.470	1.656	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@H](C)C(=O)CC[C@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21	2356541787	NNKKUIWISOTKMG-FFUDGTDTSA-N	406.431	1.915	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC[C@H](C)O)C(=O)[C@]12C	2356760773	MKWRJUDSHLVUAW-HXNGOWOSSA-N	401.415	1.539	30	1	HDEF	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](O)CCC(C)(C)[C@H]2C=O)[C@H]1OC(C)=O	95913366	JWXPOWPHISXIMI-AAHLJTSFSA-N	406.475	1.401	30	1	HDEF	biogenic,in-vitro
C=CCN1C(=O)COc2cc(F)c(-n3nnc4c(c(C(F)(F)F)nn4C)c3=O)cc21	98084512	HGENQNFGKYMZGM-UHFFFAOYSA-N	424.314	1.584	30	1	HDEF	
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2ccc(CC#N)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	238738894	CRZLVGUYFBECND-FXCHBBSNSA-N	405.403	1.671	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(C)=C1C[C@@H]3O[C@@]3(C)[C@H]12	2356613766	YBUYFISGJBZVBT-PVDOFQJXSA-N	418.442	1.613	30	1	HDEF	
O=C1C=CC2=C(c3ccc(O)c(I)c3)C(=O)NC(=O)C2=C1O	2356803445	XCMCDKMJTXSXKE-UHFFFAOYSA-N	409.135	1.358	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	4972867	QGXSKKOWDFZPIV-FZLKMTPASA-N	420.458	1.762	30	1	HDEF	
Cc1ccccc1S(=O)(=O)/N=C(\O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1	13808309	UOHZYJYLFKMPMQ-UHFFFAOYSA-N	422.419	1.514	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(=O)CC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	40496328	FOHALDKUFXQGDM-ISSJZETNSA-N	410.507	1.520	30	1	HDEF	
O=C(CCCCC[C@H](NC(=O)[C@H]1CCCNC1=O)C(=O)Nc1ccccc1)NO	103232985	IZNDXKIRFLMXIW-HOTGVXAUSA-N	404.467	1.092	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(COC(C=CCO)=C2)C(=O)[C@]1(C)O	2356405919	IJXINSBAHMLBBL-DYESRHJHSA-N	402.399	1.415	30	1	HDEF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@@]21CO1	2356565369	ASFJLXDTSOQTGS-OXWGTGQVSA-N	404.415	1.082	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(COC(/C=C/CO)=C2)C(=O)[C@]1(C)O	14723049	IJXINSBAHMLBBL-RIEYKTBPSA-N	402.399	1.415	30	3	HDEF	
CC/C=C/[C@H]1O[C@@H]1C1=C(C)C(=O)[C@@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O	238733437	UCUHTBUWKCQZNJ-IBNIAEFUSA-N	413.426	1.048	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(=O)[C@H](C)[C@H](C)O)C[C@H](OC(C)=O)[C@@H]12	2356748062	QBXHZJQRALHGNV-YWKLVARUSA-N	422.474	1.605	30	1	HDEF	
CCO[C@@H]1C[C@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)[C@@H]3O[C@]3(CO)[C@H]2[C@@H](OCC)O1	34842911	YHNVNIVDFFAESM-LYJJHTRHSA-N	424.446	1.448	30	1	HDEF	
O=C(N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1O	40568385	HAWLEEYYSGKWKH-HZPDHXFCSA-N	402.472	1.623	30	1	HDEF	
CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O	95595032	WAVFVNTVKUAUFE-BZSNNMDCSA-N	403.479	1.682	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CNC(=O)C(F)(F)F)[C@H]12	101259311	PYXGTUBFFIUXIS-GRZHRCQJSA-N	415.364	1.476	30	1	HDEF	
CCOC(=O)[C@H]([C@@H](C)CC)N1CN/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1	103207930	DLWDOWSLOODEFG-JQWIXIFHSA-N	418.907	1.944	30	1	HDEF	
CCC[C@]1([C@H](NS(C)(=O)=O)C(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21	49110739	VAMFANNSFAANKK-MJGOQNOKSA-N	405.476	1.919	30	1	HDEF	
CCCCCCCCCCCCS(=O)(=O)[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]2COC(=O)N21	1857555429	XDJAVDJDXMMQLX-DISONHOPSA-N	421.556	1.565	30	1	HDEF	
N#Cc1cccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)Nc4ccccc4)[C@@H]32)c1	2356864711	VYRAHISBLCZGDM-XCDZQEORSA-N	408.483	1.370	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	27554074	CLOQVZCSBYBUPB-PEDFYBSMSA-N	410.507	1.520	30	1	HDEF	
CNC[C@@H]1Oc2ncc(C#Cc3cccc(OC)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95734179	FZSLNURVQGYNPU-JKSBSHDWSA-N	423.513	1.930	30	1	HDEF	
Cc1cc(CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c2ccc(-c3ccccc3)cc2)no1	225154820	QUFWPAPFZHOQEK-IBGZPJMESA-N	422.441	1.912	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCCN1CCOCC1)=C\CC[C@@]1(C)O[C@@H]21	299839710	SPZJKUBWCKFMLK-YUPLBTLJSA-N	420.506	1.801	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@@H]21	2356464819	CYHCRTITWHTHSY-ZZPMQTAHSA-N	418.442	1.566	30	1	HDEF	
CN1CN(C)C([S@@](C)=O)=C1C(=O)c1nc(C(=O)O)cc2c1[nH]c1ccc(O)cc12	2356828379	IGALDDFJFUXPNA-GDLZYMKVSA-N	414.443	1.685	30	1	HDEF	
COc1ccc(C(=O)N[C@H]2CCN(S(=O)(=O)c3ccccc3C(=O)NO)C2)cc1	26721705	SCJDSSFAEYTLGW-AWEZNQCLSA-N	419.459	1.007	30	1	HDEF	
C=C[C@@](C)(CC/C=C(\C)[C@H](O)CC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	35271466	HNWGKCAQMUZXDX-VVORQNAHSA-N	400.512	1.191	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H]1O[C@@H]4OC[C@]5([C@H](CC[C@@](C)(COC(C)=O)[C@@H]45)OC2=O)[C@H]13	238737947	CYAORDQHZAHYIE-WOOIKFHMSA-N	402.443	1.784	30	1	HDEF	
CCCC[C@@H](O)/C=C/C1=C(CO)[C@@H](O)[C@@H](O)[C@](Cl)(C/C=C(\C)C(=O)O)C1=O	1857590116	SVHYCWCWJWZMDV-XNEZZPFESA-N	402.871	1.086	30	1	HDEF	
CN1C(=O)/C(=C2\SC(=Nc3ccc(S(N)(=O)=O)cc3)NC2=O)c2ccccc21	1857759465	AWIHYDJNJUXLBA-PFONDFGASA-N	414.468	1.572	30	1	HDEF	
C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)ccc(C3=CC[C@@H](O)[C@H](C)O3)c1C2=O	2356796290	NBYDPDSCCMCUBB-IBNXHZDNSA-N	412.394	1.681	30	1	HDEF	
O=C1C=C(CO)C(=O)[C@H]1Cc1cc(O)c(O)c(Br)c1Br	2356801267	RKZPFSHHOASLHQ-ZETCQYMHSA-N	406.026	1.852	30	1	HDEF	
C=CC(C)(C)[C@@]1(C[C@H]2NC(=O)C(=Cc3c[nH]cn3)NC2=O)C(=O)N(O)c2ccccc21	2356823098	GIYROBMIPLLHQE-OPAMFIHVSA-N	421.457	1.641	30	1	HDEF	
CS(=O)(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	13780272	LFXDKGYPGBYESW-OALUTQOASA-N	404.488	1.047	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@H](C[C@H]2O)[C@@H](OC(=O)CC(C)C)C[C@H]1O	238780444	KLJZYQGJDZOIRP-VHAOZWTISA-N	410.463	1.126	30	1	HDEF	
NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCn4cnnc4C3)c1)C2=O	1857594844	TXUGMQHQKCOZTL-YVLHZVERSA-N	415.409	1.649	30	1	HDEF	
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1	6616189	LXEDKIMJQBOMSU-MOPGFXCFSA-N	402.495	1.668	30	1	HDEF	in-vivo
CO[C@H]1CC[C@H]2CCN(C)C(=O)CCN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	169304030	AKJGTUUYAFXYHD-WDSOQIARSA-N	415.490	1.824	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H](OC(C)=O)/C(C)=C\C(=O)[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	238771608	JLBQEAAXUJNTIF-KKLCZLGZSA-N	418.442	1.971	30	1	HDEF	
CN(Cc1nc(C2CCN(Cc3ccccc3)CC2)no1)c1ncc(C(=O)NO)cn1	1857565732	DWHOGYBJDRERTO-UHFFFAOYSA-N	423.477	1.995	30	1	HDEF	
CCCOc1ccc(S(=O)(=O)N2Cc3cc(O)c(O)cc3C[C@@H]2C(=O)NO)cc1	13472392	RVKICTWJJOJLKN-MRXNPFEDSA-N	422.459	1.508	30	1	HDEF	
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1	13804372	LXQIIMCHLJPJFP-UHFFFAOYSA-O	404.497	1.396	30	1	HDEF	
C[C@@H]1c2[nH]c(=O)c(C[S@@](C)=O)nc2C2=C(CCC2=O)[C@]12C(=O)N(C)c1ccccc12	39144106	CHBPKOUSULUSHV-YPTVLEKWSA-N	423.494	1.796	30	1	HDEF	biogenic
COC1=C(CC[C@@H]2Cc3c(Cl)c(O)cc(O)c3C2=O)C(=O)C(NC=O)=CC1=O	49678161	UHEZEAREYQRZHC-MRVPVSSYSA-N	405.790	1.569	30	1	HDEF	
Cc1cc(C#N)nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1	167222633	PNPFQZBTMZOMJV-GJZGRUSLSA-N	418.436	1.585	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@H]1SC(=NCc1ccco1)N2Cc1ccc(F)cc1	2356814056	BXCYIMNIOXVSGT-FPSMNIFISA-N	419.478	1.488	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](O)[C@](C)(O)C[C@@H]2O[C@H]3[C@@H]4[C@H]2C(C)=CC(=O)[C@@H]4[C@@H](C)CO[C@]31C	38898684	LQWJYPVUEOEETL-GFLKERTHSA-N	408.491	1.394	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(COC(C)=O)=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O	138556663	GTYQNTOYAREYPG-UCWVGABGSA-N	406.431	1.867	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@H]12	238762747	DXPFQBFCOCKNEU-CWOPDIFVSA-N	420.458	1.810	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@@H](O)[C@]31CO1	254094651	XUTVYBGHJNBZLU-FQDAFVLDSA-N	420.458	1.744	30	1	HDEF	
N#Cc1cc(F)c([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c([N+](=O)[O-])c1	963220115	LLBMKCUFGFKGAS-RVSPLBMKSA-N	410.365	1.176	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1CC2=C(COC(C=CCO)=C2)C(=O)[C@@]1(C)O	2356405922	IJXINSBAHMLBBL-UWJYYQICSA-N	402.399	1.415	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@H]([C@H](O)[C@H]3O[C@@]32C)[C@@H]1C	2356712847	PPAGWZPNZAEPAJ-KIDFFJDESA-N	419.474	1.304	30	1	HDEF	
O=C(NO)[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1	13472408	GMFPKJABHKHCAR-LJQANCHMSA-N	410.455	1.765	30	1	HDEF	
NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CS	48999872	CADMOORLSKVXLV-OALUTQOASA-N	424.526	1.338	30	1	HDEF	
CC(C)C[C@@H](C(=O)NCC#N)n1cnc2c(NCCCN3CCOCC3)ncnc21	82061665	QSHAVTXTMJDTFT-INIZCTEOSA-N	414.514	1.187	30	1	HDEF	
C[C@]12CC[C@H]3[C@@](O)(CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	2356417908	QEEDOPNTJTXXMG-VSKBZREKSA-N	420.502	1.013	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)CC[C@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356453381	WGMYFLYYIREESS-KIWNFZDFSA-N	422.474	1.988	30	1	HDEF	
Cc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1	13441648	RADBGCOAJQAKKE-VQIMIIECSA-N	420.487	1.593	30	1	HDEF	
COc1ccc(S(=O)(=O)N2CCOCCSC(C)(C)[C@@H]2C(=O)NO)cc1	13801789	IBRCQOLHLBIVAH-AWEZNQCLSA-N	404.510	1.102	30	1	HDEF	
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/CO)CO)[C@H]12	33833654	XYPJAWWDSQFSQA-FCQSPSPPSA-N	420.458	1.525	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc(NCCO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	38460010	QOOIBMDGLSHHAN-UGPLPDIRSA-N	405.447	1.242	30	1	HDEF	
CC(=O)OC[C@@]1(C)[C@H](O)CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@@H](O)[C@H]21	473128542	CCKUOYDCCGWXEK-MRARYGSRSA-N	412.523	1.507	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1[C@H](OC(C)=O)[C@@H]3O[C@@]3(C)[C@H]12	2356451481	HLEALBHOIZPSHG-AAEKTBTQSA-N	418.442	1.372	30	1	HDEF	
CC[C@]12O[C@@]13CCCCN(C3=O)[C@H]([C@@H]1C[C@H](C)C(=O)O1)CC(=O)[C@H]1[C@@H]2OC(=O)[C@@H]1C	2356632764	RVGOCRLKCOGJNM-PFKXIJFUSA-N	419.474	1.387	30	1	HDEF	
CO[C@@H]1[C@H](C)O[C@@H]2Oc3cc(C=NO)nc(-c4ccccn4)c3O[C@]2(OC)[C@H]1O	2356715972	YNXSNSIBBVMOQU-FFIOCQKFSA-N	403.391	1.186	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@@H]1O2	95898564	QGQQBUILFZGYME-NBPAUJCUSA-N	415.490	1.822	30	1	HDEF	
Cc1cccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)c1	103231961	DAGWCJGDWGPDPA-JKSUJKDBSA-N	404.467	1.153	30	1	HDEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C[C@]3(C(=O)C(Cl)=C[C@H](O)[C@H]3O)[C@H]1[C@](C)(O)C2=O	2356393662	PHXAMGFMNFACCT-FFFMJZSNSA-N	422.861	1.273	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)CC(C)C)[C@H]1[C@@H](C)[C@H]2O	2356441223	JZZXHIGYDDCVDC-ZHJCUUNQSA-N	424.490	1.372	30	1	HDEF	
Cc1c(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc2c1OC(=Cc1ccc(O)cc1)C2=O	2356477208	QAHBZNNBXKMITG-RQSGMNGXSA-N	414.410	1.523	30	1	HDEF	
C[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)/C=N/N	28635393	IGAVODHDYVBSNY-RCGYLJAZSA-N	412.446	1.248	30	1	HDEF	
CS(=O)(=O)/N=C(\O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1	40878608	MNJSUFNFALWRNV-UHFFFAOYSA-N	405.455	1.665	30	1	HDEF	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95709335	JWDORKHJPNTCEI-MDZRGWNJSA-N	410.536	1.015	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1	95797830	XBXYEYIPSWSCAZ-SFHLNBCPSA-N	402.516	1.159	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)C[C@H]3OC(C)=O	195467796	FFEWGNMVSRKASV-PAFUZKQKSA-N	408.447	1.801	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12	238780312	BGNYEVHTEQZTRS-NABHEWRGSA-N	408.447	1.500	30	1	HDEF	biogenic
CC(C)CC(=O)O[C@H]1C[C@@](C)(O)[C@]23O[C@H]2C[C@](C)(O)[C@]3(Cl)[C@H]2OC(=O)[C@@H](C)[C@H]12	238783517	HKSBPBVXBSYDAT-LPOBFPNRSA-N	416.898	1.547	30	1	HDEF	
C=C1C[C@@H](OC(=O)/C(=C\C)CO)[C@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C[C@H]1O	1857746811	RDTSNPPYNHHXLZ-GDZQPIJHSA-N	420.458	1.524	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@H](C)[C@@]34C[C@H](O)C(C(=O)O)=C3C[C@H]2[C@]42CN1C=C[C@H]2CNC	2356778672	ATVBHURSEZASLH-KVHTVWCOSA-N	424.545	1.038	30	1	HDEF	
C=C(C)[C@@H]1C[C@H]2O[C@](O)(C[C@H](OC(C)=O)C(=O)C=C(C)C[C@H]3OC(=O)[C@@]24O[C@H]34)C1	2356799463	UMEXAYAFSYGRFO-BZVPJVENSA-N	406.431	1.350	30	1	HDEF	
O=C(/N=C/c1ccc(O)cc1)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCOCC1	73169075	UYAIOVBMJIDIIH-WSDLNYQXSA-N	408.414	1.862	30	1	HDEF	
C#CCCCO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@@H]12	169333924	OSKSRZJTOIVWJT-PZDZYNRTSA-N	416.518	1.858	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238732192	DXPFQBFCOCKNEU-CMOXUZMJSA-N	420.458	1.810	30	1	HDEF	
O=C(COc1ccccc1)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40568381	PMMFZLZAIPIJDH-QZTJIDSGSA-N	416.499	1.682	30	1	HDEF	
CC[C@H](C(=O)NO)[C@H](CO)Cc1c[n+](Cc2ccc(Br)cc2)cn1C	169339306	FERDEYGFGWQJRM-YOEHRIQHSA-O	411.320	1.806	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)C3=C(C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	898598	UMVSOHBRAQTGQI-GFRNBQLOSA-N	410.422	1.782	30	1	HDEF	endogenous,in-man
CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC(C)(C)O)cc3)[C@@H]2C1	95874376	CSFNRWVVSOUUGY-PCCBWWKXSA-N	420.575	1.383	30	1	HDEF	
CC(=O)OC[C@]12[C@H](CCC[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)O[C@@H]1O)[C@H](C)[C@@H](O)[C@@H]2O	103290506	HEDLRFWEHLCVJJ-IMUOMVRHSA-N	422.474	1.536	30	1	HDEF	
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	254047073	JSVOXPWUQZGBSV-SZEHAOPLSA-N	424.497	1.726	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@H](OC(=O)[C@@H](C)CC)[C@H]12	299844383	YZCAXCLLBWHFLS-QFMHKQARSA-N	422.474	1.603	30	1	HDEF	
O=C(NO)c1cccc(-c2cn([C@H]3C[C@H](C(=O)O)N(Cc4ccccc4)C3)nn2)c1	653919285	RKIIWZWOQGYILB-PKOBYXMFSA-N	407.430	1.964	30	1	HDEF	
CC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)C(=O)C=C[C@]12C	2356381813	AFOJSGQJHJLSLV-WACALGCCSA-N	404.459	1.870	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@H]2CC[C@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21	2356454530	OUILZDWHSCZVKI-ALGWMNEGSA-N	406.431	1.867	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)O)C(=O)[C@]12C	2356762142	CCXDRVRDUNLDLW-OAQYLSRUSA-N	415.398	1.633	30	1	HDEF	
COc1ccccc1NC1=CC(=O)c2c(c(C)nc3c2c(=O)n(C)c(=O)n3C)C1=O	102259843	QAZHJBYNKPCWRC-UHFFFAOYSA-N	406.398	1.324	30	1	HDEF	
Cc1c([C@@H](O)CN2CC[C@@H](NC[C@@H](O)c3ccc(C#N)cn3)C2)ccc2c1COC2=O	205636739	NKBZGONMEFHMMS-HVETUWLQSA-N	422.485	1.363	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@@]3(OCC)C[C@H](O)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@H]12)O3	2356549647	CQMHDUOGTKOQML-FHLONOQVSA-N	424.490	1.637	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2	2356752132	FRUDCXFMEKMPEW-GQWLDOHISA-N	404.415	1.992	30	1	HDEF	
C=C(CN(CC(=C)S(C)(=O)=O)[C@H]1C[C@H](C(C)(C)C)CC[C@@H]1O)S(C)(=O)=O	29342474	DCUZXHTUJCEBLQ-IKGGRYGDSA-N	407.598	1.981	30	1	HDEF	
COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1OC	49036607	VQNOMKDKYPNXAG-ZFWWWQNUSA-N	406.458	1.863	30	1	HDEF	
COCC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95874274	PUWOUSAKVYRTJC-GIFXNVAJSA-N	419.525	1.879	30	1	HDEF	
CC1=CC(=O)C[C@](C)(CO)[C@@]1(O)/C=C/C(C)=C\C(=O)OC(C)(CC(=O)O)CC(=O)O	238758066	CGWYBLKDTBVKHM-XKDIPWARSA-N	424.446	1.389	30	1	HDEF	
CCCN(O)C(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12	1857572740	DPSUFEBHLNZRCF-DNVCBOLYSA-N	405.476	1.367	30	1	HDEF	
NS(=O)(=O)c1ccc(N=C2NC(=O)/C(=C3/C(=O)Nc4ccc(F)cc43)S2)cc1	1857639738	BVTPAAHGCSCLAH-YPKPFQOOSA-N	418.431	1.687	30	1	HDEF	
CCCCCCCCO[C@H](CC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O	43100153	KHKMSELTEQHSSL-IDCNUPLLSA-N	412.531	1.656	30	1	HDEF	
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CCO)ccc1-2	220165832	QPPQVPOYXSXYQM-KRWDZBQOSA-N	417.421	1.424	30	1	HDEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC#N	621428601	DWZIBJAOIIVRGY-LPHOPBHVSA-N	408.458	1.669	30	1	HDEF	
C=C1C[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)CC[C@@H]1O	2356781400	BBZQRHIYUIVXFF-QQTXCOBCSA-N	422.474	1.746	30	1	HDEF	
Cc1c([C@H](O)CN2CCN(C[C@@H](O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O	168244393	LEMRFTMHRMUKQX-FGZHOGPDSA-N	422.485	1.317	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(CO)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	195460441	FHAOJCKOQIDTRQ-ZQMPPLCVSA-N	418.442	1.542	30	1	HDEF	
N#CCNC(=O)CN1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587584432	XXIZEIOCABSTCT-LJQANCHMSA-N	407.426	1.828	30	1	HDEF	
C/C(=C\C[C@@]12OC[C@H]3C[C@@H](C1=O)[C@H]1O[C@@]14C(=O)c1c(O)cccc1O[C@]324)CC(=O)O	1857571495	IIPWIVOPSCAKKR-JKLPSZGYSA-N	412.394	1.643	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@H]12)O3	2356557484	QDFVQESOQXYKTD-WXQIFAQXSA-N	410.463	1.247	30	1	HDEF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO	2356571645	XMEGXHDYCSUOJC-RFOYGVQPSA-N	424.534	1.981	30	1	HDEF	
CC=C(C=C(C)C=CC=CC=C(C)C(=O)[C@@H]1C(=O)N[C@]2(O)CCO[C@H]12)C(=O)OC	2356672119	XJKYTYUOGYTPSB-KPLVRAHFSA-N	401.459	1.903	30	1	HDEF	
CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	6778250	BAMWIJDDCPVIJO-INIZCTEOSA-N	409.512	1.569	30	3	HDEF	
O=C1C(C2=N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)=C(O)c2ccccc21	18143646	OUOKVJSVEGTKTA-KEYYUXOJSA-N	402.362	1.866	30	1	HDEF	
CNC(=O)[C@@H](Cc1cnc2ccccc2c1)NC(=O)[C@@H](CC(=O)NO)CC(C)C	26295136	KXYFKTLZKSANJT-SJLPKXTDSA-N	400.479	1.566	30	1	HDEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(C(=O)O)c1	26376045	FMPMGHMTDYQHRH-NSHDSACASA-N	423.403	1.378	30	1	HDEF	
C=CCN1[C@H](c2ccccn2)[C@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)[C@@H]1c1ccccn1	28970640	VNRGZGMBZXQNDQ-CADBVGFASA-N	409.442	1.908	30	1	HDEF	
COC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4ccccc4C#N)c(C)cn23)n(C)c1=O	621431681	WRWBUUDNOKNISO-GFCCVEGCSA-N	406.402	1.053	30	1	HDEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)C(C)(C)C)S(=O)(=O)[C@H]12	3916907	CQZFUUBXQYEBJR-GLQYFDAESA-N	401.481	1.403	30	1	HDEF	
CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Sc2ccc(F)cc2)cc1	29127659	VPPPUOKULYHXCC-HNNXBMFYSA-N	400.453	1.609	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	95898554	HLSMAPUQSFTYPM-IWKCEXAMSA-N	415.490	1.822	30	1	HDEF	
N#CCCOc1ccc([C@@H](O)[C@@H](CO)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1	147384869	NJAYXEKPZAOGBH-WOJBJXKFSA-N	407.426	1.854	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(F)c(F)c3[nH]2)cc1	586939826	GBLMXHYGBPMBMX-UHFFFAOYSA-N	405.386	1.307	30	1	HDEF	
N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCc1cccc(n1)Nc1cc2ccn1	1911573423	ZOBZVCDRKRZKKJ-OYHNWAKOSA-N	418.457	1.749	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@]1(C)[C@H](C)[C@@H]3O[C@@]3(C)[C@]21O	2356353625	RPAINGVMMMARLP-BWOLDHCKSA-N	404.459	1.680	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)C=CC(=O)[C@]1(C)O	2356588456	VPQNLDWXNPGQQT-CHYKCVIISA-N	406.431	1.420	30	1	HDEF	
C=C1[C@H]2C[C@H](O)[C@@H]3[C@@](C2)(C(=O)O[C@@H]2CCC(C)(C)[C@H](C=O)[C@@]32COC(C)=O)[C@@H]1O	2356680048	SDGHSGBMLDNKAV-JGMYJUFCSA-N	406.475	1.401	30	1	HDEF	
CCC=C(C)[C@H](O)[C@H](C)C=CC=C[C@H](O)C[C@H](O)CC1=C(C)C(=O)[C@](O)([C@@H](C)O)O1	2356853884	RKGIVDSECAAVSG-LZXRKSSCSA-N	424.534	1.897	30	1	HDEF	
Cc1nc([C@@](C)(O)C#Cc2cc3c(cc2Cl)OCCn2cc(C(N)=O)nc2-3)no1	219604887	WZLQBQHPJBTNED-IBGZPJMESA-N	413.821	1.645	30	1	HDEF	
C=C(NNC(N)=S)[C@@H]1C(=O)OC(C)=C[C@]12N[C@@H]1CC[C@H]1c1ccc(OC)cc12	962991603	DOAMUEBFLBMYEV-CNVJLJKISA-N	400.504	1.668	30	1	HDEF	
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	17252281	RXCLXNSXZYZMNY-GYFISPQKSA-N	418.471	1.200	30	1	HDEF	
N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O	34517718	JGXFXMGPAVKVHK-CQSZACIVSA-N	406.259	1.992	30	1	HDEF	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(Cc4cncnc4)C[C@@H]23)cc1	95874258	UUEUNSAMGLIHSC-RBZQAINGSA-N	406.530	1.899	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)C[C@H]2OC3=O	103109568	MWJMINDXYBAFMN-QLQUTFLHSA-N	404.459	1.766	30	1	HDEF	
N#Cc1ccc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1=S	105530769	OOIZQMMAUYMGCV-JSRQGNBESA-N	408.863	1.382	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@@]2(O)[C@H](O)[C@@H]2C(C)(C)CC[C@H](OC(C)=O)[C@]52[C@H]3CC[C@@H]14	2356418599	OWZOEAKQPTYTKK-OKYXHXJLSA-N	404.459	1.310	30	1	HDEF	
N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@@H](OCc3ccccc3)CO[C@@H]21	2356843140	NCGVGCYXXLUNJS-PIKOESSRSA-N	400.456	1.588	30	1	HDEF	
CC(=C/[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C)/C=C/C(O)=C1/C(=O)CNC1=O	254134956	URGUBECARCAPRI-LGSZQQBOSA-N	417.458	1.513	30	3	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@]1(C)O[C@H]1C)[C@@H](OC(C)=O)C(C)=C1C(=O)C=C(C)[C@H]12	13338559	QEDRCVLPCKIQNE-BTNNMAIISA-N	416.426	1.580	30	1	HDEF	biogenic
O=C1C2=C(C(=O)c3ncccc31)[C@]1(CS2)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	45498247	FFOLIJUFOTVDCR-IBGZPJMESA-N	422.378	1.865	30	1	HDEF	
COC(=O)CN/C=C1\C(=O)CC[C@@]2(C)c3cc4c(cc3C(=O)C(=O)[C@@H]12)C(=O)C=CC4=O	169724443	YSVLLECAPBLCBU-VJSYDASESA-N	421.405	1.271	30	1	HDEF	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34O)[C@]13O[C@@H]3[C@H](O)[C@H]2c1ccc(=O)oc1	2356644956	YZSMQRNPAVFZGJ-LOUDUVCWSA-N	418.486	1.069	30	1	HDEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](S)Cc1ccccc1)C(=O)O	15894751	CNILVMARPONFBX-JCGIZDLHSA-N	400.500	1.844	30	1	HDEF	in-vivo
Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1	103522352	QXXMSXCGXIRLPM-ISTRZQFTSA-N	403.460	1.842	30	1	HDEF	in-vitro
CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/C23CN4CN(CN(C4)C2)C3)=C1O	103529476	OACXSLWFHWNSMH-HCGXMYGOSA-N	408.458	1.862	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	299844279	FGHHYGLRTWXEOP-HQQMWFHTSA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(C)CCC[C@@](C)(COCO)[C@H]1C[C@H]3O	504418863	YCOBYROHVHKCIM-WBAQLCIMSA-N	422.518	1.584	30	1	HDEF	biogenic
Cc1sc2c(c1C)CCN[C@@]21CCC(=O)[C@]12NOC(=O)CNC(=O)OC2(C)C	963009389	LQQCLJITFYIWNM-RBUKOAKNSA-N	407.492	1.374	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@@H](C)[C@@]34C[C@](O)(C=O)C(C(=O)O)=C3C[C@H]2[C@]42CC=CN1C2	2356557400	MXSUZXOMRKGUKZ-PHMMDLCTSA-N	409.486	1.162	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(CO)O[C@@H]2CC/C(COC(C)=O)=C/[C@H]2OC(=O)C(=C)[C@H]12	5601322	GFLCDEMBDDXLFO-BSNZWDELSA-N	406.431	1.375	30	1	HDEF	
C/C=C(/C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@]2(OC(C)=O)[C@@H]2OC(=O)[C@@](C)(O)[C@H]12	139757299	GUJOYTGKGUVISW-XHGSNOJXSA-N	418.442	1.708	30	1	HDEF	
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	33833024	OFOPXAFBCZQTFU-UVNXTJPKSA-N	408.491	1.456	30	1	HDEF	biogenic,in-vitro
CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(/C=C/C=C/C(C)=O)=C(C)C2=O)[C@H]1O	40915158	BRZMNDHMIVKXMO-QKYSSCQJSA-N	411.410	1.016	30	1	HDEF	
CN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@@H]1CO	95897569	JGASAQCRFHELFK-FUDKSRODSA-N	420.513	1.796	30	1	HDEF	
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@H](CF)O3)no1	219494671	WPEZZUZDEFULSE-LHSJRXKWSA-N	410.405	1.935	30	1	HDEF	
CO[C@@H]1C[C@]2(CC[C@@]3(O2)[C@]24CCC[C@@H](C(=O)OC2)[C@@H]4[C@H](OC(C)=O)C[C@@]32CO2)CO1	2356353008	GCODRCOAJBAVSS-UYVFXBSHSA-N	422.474	1.731	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356457254	JEQINSIZULHQFJ-YNBFPDEDSA-N	420.458	1.764	30	1	HDEF	
CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@H]4[C@@](O)(C=O)C(C(=O)O)=C(C1)[C@@]342	2356873087	ZCYKLJKLQWZOOV-AODNEYMWSA-N	401.507	1.764	30	1	HDEF	
Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)c(C)c1	13804347	UMQKBQBFYFCRAJ-UHFFFAOYSA-O	413.317	1.948	30	1	HDEF	
CCCCNC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2c(c1)CCCC2	27985148	LJBZLKAYYVQQIZ-SFHVURJKSA-N	423.583	1.182	30	1	HDEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	653793155	FIYQZLXSNYWDBU-ZANVPECISA-N	419.290	1.030	30	1	HDEF	
CC(=O)OCC1=C2[C@H](C[C@H](C)C[C@H](OC(C)=O)C[C@]3(C)O[C@H]3[C@H]2OC(C)=O)OC1=O	2356609353	WSOAHCSNIZSVNV-GZPHMNNOSA-N	424.446	1.612	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](OC(=O)C(C)=CC)[C@@H](OC(C)=O)[C@H]12)[C@@H]1O[C@@H]1[C@@]3(C)O	2356729934	VALWHQZJHBDGSZ-CBKOQHFMSA-N	418.442	1.372	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@@H](C)C(N)=O)C(=O)[C@]12C	2356763795	RQQZUURROCFJTM-JLTPVHFHSA-N	414.414	1.032	30	1	HDEF	
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(OCC3CC3)n2)cc1	34802952	KUPWEENZVLBVNM-UHFFFAOYSA-N	400.460	1.658	30	1	HDEF	
O=C(NO)[C@H](Cc1ccccc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	35269439	ZJIVGCPKIRNABK-KRWDZBQOSA-N	408.458	1.857	30	1	HDEF	
C[C@@H](O)[C@H](N)/C(O)=N/S(=O)(=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1	95597972	QIPHQMPGDDKWIL-HWPZZCPQSA-N	401.448	1.232	30	1	HDEF	in-vitro
COCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)C4CCCCC4)CC(=O)N3[C@H]2CO)cc1	95795317	KDYLLPKCSGYBGM-GIWBLDEGSA-N	410.514	1.762	30	1	HDEF	
CN(C)CC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@@H]1C#N	95897570	JGASAQCRFHELFK-XJUOHMSHSA-N	420.513	1.796	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)COC(C)=O)[C@@H]12	238789160	OWLQZICLPSGTPU-VHYIJHCKSA-N	420.458	1.525	30	1	HDEF	
N#Cc1ccc(N(C[C@@H]2CCc3cc(OS(N)(=O)=O)ccc3C2)n2cnnc2)cc1	473135483	ILDRPLIIWNNAIA-MRXNPFEDSA-N	424.486	1.807	30	1	HDEF	
CCCCCCCCCCCC[S@](=O)[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21	1857596077	USUBBLBZXUZTKN-PMDAIPHHSA-N	405.557	1.899	30	1	HDEF	
CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N2CCCCC2)cc1N1CCCCC1	13763118	NNMNASJTXDACMF-UHFFFAOYSA-N	407.540	1.484	30	1	HDEF	
C=CCn1nc(N[C@@H]2c3cc(C#N)ccc3OC(COC)(COC)[C@H]2O)ccc1=O	27303999	SQDOROCVKMWRJW-UXHICEINSA-N	412.446	1.239	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](OC(=O)CC)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	27553885	ZJDCOSLEXQHQRD-AXYNBTRTSA-N	424.534	1.910	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/COC(=O)CC(C)C)C[C@H](OC(C)=O)/C=C(\CO)C(=O)C[C@@H]12	169360318	PKRVXIIZNSTWTA-ZZDCBNIESA-N	420.458	1.813	30	1	HDEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccn[nH]2)CC1	220986904	FJRYIGYJONJTBO-UHFFFAOYSA-N	423.456	1.888	30	1	HDEF	
COc1ccc(Cl)cc1C#C/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O	587899314	AVAUZJVCYNHAAW-YYGCIHPXSA-N	418.833	1.317	30	1	HDEF	
O=C(NO)c1cccc(-c2cn([C@H]3C[C@@H](C(=O)O)N(Cc4ccccc4)C3)nn2)c1	653919284	RKIIWZWOQGYILB-HKUYNNGSSA-N	407.430	1.964	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1SC(=NCc1ccco1)N2Cc1cccs1	2356814142	BYFCBSFFJAIJRS-DGADGQDISA-N	407.517	1.410	30	1	HDEF	
O=C(CN1CCCC[C@H](/N=C(/C[N+](=O)[O-])Nc2ccccc2)C1=O)N1CCCC1	28530278	OBVYOFMTVVXAHQ-KRWDZBQOSA-N	401.467	1.777	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	96269581	VWPIHGHCEVEOCF-MSPXDCNVSA-N	406.431	1.721	30	1	HDEF	
C=C1C(=O)[C@@]23[C@@H]([C@H](OC(C)=O)C[C@H]1[C@H]2O)[C@@]1(C)CCC[C@@](C)(COCO)[C@H]1C[C@H]3O	504418862	YCOBYROHVHKCIM-KBMGXVTRSA-N	422.518	1.584	30	1	HDEF	biogenic
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12COC(CN1CCOCC1)=CC2=O	587594580	MXCRWLPWDXCDEB-OFNKIYASSA-N	423.421	1.908	30	1	HDEF	
COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCNC(=O)/C(C)=N/O)cc1	1772644407	QEGWEPAJAZYATH-HZHRSRAPSA-N	406.483	1.295	30	1	HDEF	
COc1ccc(N/N=C(\C(C)=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC	1857621379	ILMMSCUFGYFLBL-OQKWZONESA-N	420.447	1.347	30	1	HDEF	
CC(=C[C@](C)(O)[C@H](C)O)C=C(C)C(=O)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O	2356446156	ZUJZBVBMOHTTMG-ORHBMQHOSA-N	401.459	1.839	30	1	HDEF	
COC(=O)[C@]1(O)C=CC[C@H](C)OC(=O)c2c(O)cc(OC)cc2[C@@H]2O[C@H]2C[C@@H]1O	2356506369	KFYHMUXHQAGCDJ-MURHVIDZSA-N	408.403	1.001	30	1	HDEF	
C=C1[C@H]2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]1O	2356703032	JGHRVXZPUCLANB-KYASKZMOSA-N	418.442	1.230	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(C=CCO)OC[C@H]2[C@H]1O	2356704144	IBOLUJUHKDADNQ-QFIXIFRTSA-N	402.399	1.271	30	1	HDEF	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C2	40632166	ILLKWXJQMKUGBZ-PJQXDXOGSA-N	410.426	1.341	30	1	HDEF	
C=CCC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@@H](c1ccccc1)CN2	82210052	MDQZNCSUOVZVGS-MRXNPFEDSA-N	423.473	1.162	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@]1(C)O	136364760	VPQNLDWXNPGQQT-WJLROFGWSA-N	406.431	1.420	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H](O)[C@@H]12	195412314	UZTYOOVAPGOQDZ-WAIDJEKPSA-N	420.458	1.762	30	1	HDEF	biogenic
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)[C@H](O)C=C(C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	1857631973	JINQTWSVNPNCHU-RCCXJAKISA-N	420.458	1.524	30	1	HDEF	
CCCCCCCCCC=CC(=O)N[C@@H]1C[C@@]2(O)C(=O)[C@H]([C@H](OC)[C@@H]3O[C@H]32)[C@@H]1O	2356425793	SGVOKQVCWJVGRH-HVFBKPLUSA-N	409.523	1.645	30	1	HDEF	
COc1cccc(C=C2Oc3cc(OCC(=O)N[C@H](CO)C(=O)O)ccc3C2=O)c1	2356566588	MQAZBFQBSCFAJI-MRXNPFEDSA-N	413.382	1.252	30	1	HDEF	
N#Cc1ccc(-c2ccc(Cl)cc2)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1=S	17260826	OOIZQMMAUYMGCV-BQJWPVKWSA-N	408.863	1.382	30	1	HDEF	
C#CCOc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O	621429242	NVCZXMAKARRQEE-AGPGGMAGSA-N	402.399	1.030	30	1	HDEF	
C#CCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccc(Cl)cc3)C(=O)N12	1857557882	XOYBWDVPCOHSLP-CRAIPNDOSA-N	420.874	1.569	30	1	HDEF	
C=C(COC(C)=O)C(=O)O[C@@H]1[C@H](O)C(C)=CC[C@H](O)C(C)=C[C@H]2OC(=O)C(=C)[C@@H]12	2356473077	RQEOTJKJDMCFIQ-VHPHOLNESA-N	406.431	1.133	30	1	HDEF	
C[C@@H]1Oc2ccccc2N(CC(=O)O)C(=O)[C@H]1NC(=O)[C@@H](S)Cc1ccccc1	29477027	PRNNUULGNBSAAT-IXDGSTSKSA-N	414.483	1.911	30	1	HDEF	
C=C[C@@]1(C)C[C@@H](O)C2=C([C@H]1O)[C@H](OC(C)=O)C[C@@H]1[C@]2(C)[C@@H](O)CC[C@@]1(C)C(=O)OC	31157118	OKEBEOPRWZEJIC-XQZPBNDJSA-N	422.518	1.893	30	1	HDEF	
O=C(Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1)[C@@H]1CO1	84730479	HDMZPCXSXVOXQD-KRWDZBQOSA-N	407.492	1.047	30	1	HDEF	
CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@@H]23)cc1	95795605	ZQFRQLIUSFSJPL-ZDXQCDESSA-N	417.509	1.411	30	1	HDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC[C@@](C)(O)C[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@H]12	238769312	MXSFJGBBCLJHSF-JARQZZONSA-N	422.474	1.749	30	1	HDEF	
C=C(C)[C@@H]1CC[C@@]23O[C@H]2[C@@H](C[C@@](C)(O)C=C2C=C(C(=O)OC)[C@@](OC)(C1)O2)OC3=O	2356798280	PBJQENJBNWACML-SVQXEKLFSA-N	420.458	1.923	30	1	HDEF	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C/CN2C(=O)c3ccccc3C2=O)cc1	5663581	UEYDEMUWHMOJRO-VXLYETTFSA-N	400.416	1.205	30	1	HDEF	
O=C(N[C@H]1CCC[C@H]2SCC[C@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1	27866522	HSNXSUNHPADRNW-XUWVNRHRSA-N	408.545	1.941	30	1	HDEF	
Cc1ccc2c(c1)/C(=N/NC(=S)NO)C(=O)N2CN1CCN(c2ccccc2)CC1	66100643	GRKAGECKAGKBOT-QOCHGBHMSA-N	424.530	1.679	30	1	HDEF	
N#CCc1ccc(Oc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1	205046463	WQSKHUIHHPGNEN-DHDCSXOGSA-N	416.401	1.737	30	1	HDEF	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C	255270950	UBNPPKCODLQETN-CWZKULPXSA-N	418.486	1.531	30	1	HDEF	
C#CCN(C)C(=O)C[C@@H]1c2[nH]c(=NC)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356389962	MFPYIHGHSVPTPI-RIDVTSBRSA-N	405.564	1.504	30	1	HDEF	
CCCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	95798120	ZJLYRRADZFUBIO-HWBMXIPRSA-N	417.509	1.973	30	1	HDEF	
O=C(CN(CCC1CCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1cnccn1)NO	103205391	MFPNGRXUXRGPOY-HNNXBMFYSA-N	404.471	1.387	30	1	HDEF	
CCOC(=O)[C@H](C(C)C)N1CN/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1	103207916	NVKSJJINQXHYJD-NSHDSACASA-N	404.880	1.554	30	1	HDEF	
O=C(CO[C@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO	103233457	MLLATUOIXNODML-JOCHJYFZSA-N	410.470	1.474	30	1	HDEF	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	8035782	JSVOXPWUQZGBSV-DHLQSACDSA-N	424.497	1.726	30	1	HDEF	
COc1ccc(S(=O)(=O)N2C[C@@H](NCCc3ccccc3)C[C@@H]2C(=O)NO)cc1	13835721	KUEURUPTKRCKAQ-QFBILLFUSA-N	419.503	1.165	30	1	HDEF	
CC(=O)OCC1=CO[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@@H](CC[C@@]23CO3)[C@@]1(C)COC(C)=O	238757514	JHVOFEZRFCOCHL-KGUXUILGSA-N	408.447	1.963	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](OC(C)=O)/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	238771936	DLSZRADAIUXWLF-OCEDBXPTSA-N	420.458	1.525	30	1	HDEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)C=C(CO)O[C@H]2CN1CCOCC1	962946900	MGNJPEGWDILKDK-LDLFBNOTSA-N	411.502	1.464	30	1	HDEF	
COc1cc(C)c(C(=O)O[C@@H]2CC3=C(COC(C=CCO)=C3)C(=O)[C@]2(C)O)c(O)c1	2356651103	BZFOKKQJMFIXDI-XMSQKQJNSA-N	416.426	1.718	30	1	HDEF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cnccn3)C2)c1	4548085	YNUKZTDZAKYMKC-MJGOQNOKSA-N	409.446	1.315	30	1	HDEF	
CCCCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	36272986	STEJKDXTRBFPKN-IULIOSHDSA-N	403.483	1.122	30	1	HDEF	
Cc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1	36287339	MEDVLNVWQZGNNW-PKOBYXMFSA-N	418.540	1.985	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)C(=O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1	40718878	KYKQKZPVGFJUKT-OAUGPMCWSA-N	408.491	1.728	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@@H]12)C[C@@H]3OC(C)=O	238770063	FFEWGNMVSRKASV-GWPULCKLSA-N	408.447	1.801	30	1	HDEF	
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1	1772570698	CEMJBAMHSPLINN-QMMMGPOBSA-N	422.840	1.761	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@@H](OC(=O)[C@H](C)CC)[C@H]12	17106810	YZCAXCLLBWHFLS-QQQJCBKSSA-N	422.474	1.603	30	1	HDEF	
CCCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)Cc4cccnc4)CC(=O)N3[C@H]2CO)cc1	95798116	ZJLYRRADZFUBIO-SLSDLSHTSA-N	417.509	1.973	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	95898549	HLSMAPUQSFTYPM-FXECBMLZSA-N	415.490	1.822	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(C)=O)C1=CO[C@@]3(CO)CC[C@@H]1[C@@H]23	140244924	VBXKWULNKXQYJM-VCQGIHFUSA-N	420.458	1.659	30	1	HDEF	biogenic
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	169358816	KEHJMTZZVXLHOZ-XSXAQUMGSA-N	408.454	1.543	30	1	HDEF	
C=C1C(=O)[C@@]23[C@@H]([C@H](OC(C)=O)C[C@H]1[C@H]2O)[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2C[C@H]3OC	504815498	ZQIGHWRHTAZXRJ-MRTBRPISSA-N	418.486	1.809	30	1	HDEF	biogenic
C=C1CC[C@H]([C@](C)(CC=CC(C)(C)O)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)C[C@@H]1O	2356398102	VYUVVUVHIGXDTH-XFHMMMQYSA-N	400.512	1.024	30	1	HDEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](OC(C)=O)C[C@]57[C@H]2[C@@H](O)[C@@H]1[C@H](OC(C)=O)[C@@H]3[C@H]7N4C6	2356408162	WNZAQACNVGQHRH-IKRMSHOCSA-N	413.514	1.906	30	1	HDEF	
O=C(CCCCCCNC(=O)c1cnc(N(CCO)c2ccccc2)nc1)NO	118362091	CURWPFBNTHXHSD-UHFFFAOYSA-N	401.467	1.793	30	1	HDEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cccnc21	587398376	FTZXLPQHPJPQFQ-WZONZLPQSA-N	419.437	1.992	30	1	HDEF	
Nc1ncc(S(=O)(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587897214	UWVVXRGBJFRIEA-UHFFFAOYSA-N	414.270	1.928	30	1	HDEF	
C#CCN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)c1nc(O)ncc1F	1857759999	LAVCQSRQYKZCAB-GOSISDBHSA-N	404.352	1.219	30	1	HDEF	
C=C(C)[C@@H]1CC=C2C(=O)O[C@@H](C[C@@](C)(O)C=C3C=C(C(=O)OC)[C@@](OC)(C1)O3)[C@H]2O	2356553017	KRZMVRUXIAXUIQ-KIUQYZLOSA-N	420.458	1.683	30	1	HDEF	
C#CC(C)(C)NS(=O)(=O)c1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1	4214462	NRRAENDOSDLNRQ-HNNXBMFYSA-N	407.536	1.599	30	1	HDEF	in-man
C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(COC(C)=O)=C\[C@H]2OC(=O)C(=C)[C@H]12	15159060	GRGYCRXMZZXLJL-KQTLGRQDSA-N	402.399	1.707	30	1	HDEF	
COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(C)=O)C[C@@H]34)cc2)c1	95795726	KNNTXALPNVXYMC-ZDXQCDESSA-N	404.466	1.612	30	1	HDEF	
CC(=O)C1=C(O)[C@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@H]2[C@@H](N)C1=O	136615655	LUYXWZOOMKBUMB-OLZZKDKNSA-N	411.410	1.265	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(F)c(F)c(F)c3[nH]2)cc1	586940050	HCFKVRFLLBWSTN-UHFFFAOYSA-N	423.376	1.447	30	1	HDEF	
CC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)C(=O)C=C[C@@]12C	2356381812	AFOJSGQJHJLSLV-QSGWKCRESA-N	404.459	1.870	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)C(=O)O[C@H](C)[C@@](C)(O)[C@@H]1OC(C)=O	2356744050	YKOIYJGATBCXHF-QHTJZOJRSA-N	422.430	1.146	30	1	HDEF	
CC=CC1=C(OC)C(=O)[C@]2(C(=O)c3c(OC)cc(OC)cc3C(=O)OC)O[C@H]2O1	2356750809	GBCJTWIBFDWTAP-UXHICEINSA-N	404.371	1.802	30	1	HDEF	
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NO	26500325	CIGYCPJWGCKCTF-KBRIMQKVSA-N	417.466	1.284	30	1	HDEF	
CCOC(=O)Nc1cccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NO)c1	27519208	HPJZLIJTRCEDRH-KRWDZBQOSA-N	419.459	1.876	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C#N)c(C#N)cc3[nH]2)[C@H](C)O)cc1	586939564	WMZKLUWEQRTQOP-VOJFVSQTSA-N	411.443	1.715	30	1	HDEF	
NS(=O)(=O)c1cccc(N=C2NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)c1	1857763520	GPVQCLNAYXPBGF-YPKPFQOOSA-N	400.441	1.548	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@H]12	2356448581	HXRGCHCPNUEBPG-HJNOUIIISA-N	422.474	1.890	30	1	HDEF	
N#C[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)c1c[nH]c2ccccc12	95635737	FGSKBDHSKRORJJ-NWANDNLSSA-N	404.448	1.227	30	1	HDEF	in-vitro
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO	95797831	XBXYEYIPSWSCAZ-SVFBPWRDSA-N	402.516	1.159	30	1	HDEF	
COCC#Cc1ccc([C@@H]2[C@H]3CN(Cc4cncnc4)CCCCN3[C@H]2CO)cc1	95874262	UUEUNSAMGLIHSC-TZRRMPRUSA-N	406.530	1.899	30	1	HDEF	
C=C(C)[C@H]1C[C@@H]2O[C@@](O)(/C(C)=C\C(=O)/C=C(/C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O	100800168	HMJCTYOUGGYKMA-LHYAMKQZSA-N	418.442	1.516	30	1	HDEF	
Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/NC(N)=S)cc1	103217950	BMFVOHSFNDEASR-UFFVCSGVSA-N	414.516	1.662	30	1	HDEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1cccc(Br)c1	169348301	LPFLCGZKBREVOP-KBPBESRZSA-N	423.267	1.434	30	1	HDEF	
N#Cc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1C#N	587186476	XVXZHTPPGZLZNF-UHFFFAOYSA-N	418.154	1.854	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CC[C@@H](O)[C@@]12C	9213563	OHCQJHSOBUTRHG-KGYITLCCSA-N	410.507	1.520	30	1	HDEF	
CC(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CC(C)C	27618245	YMZBAMUVBSCJEU-KURKYZTESA-N	413.559	1.567	30	1	HDEF	
CC[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@@H](N)CCCN=C(N)N	28757255	BIHZDNTYLFSMCY-FUOQNJDISA-N	401.555	1.604	30	1	HDEF	
COc1ccc2c(c1Cl)C(=O)N(C[C@@]1(C#Cc3cccnc3)CC(=O)NC1=O)C2	96173715	DVZHXEANRAPQDF-OAQYLSRUSA-N	409.829	1.784	30	1	HDEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](OC(C)=O)C[C@]57[C@H]2[C@H](O)[C@@H]1[C@@H](OC(C)=O)[C@@H]3[C@H]7N4C6	2356408160	WNZAQACNVGQHRH-AYZOCRNISA-N	413.514	1.906	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)C[C@H](O)C(C)=C[C@H](OC(=O)C(C)=CC)[C@H]12	2356447289	ZFUOPNBNUOUKMM-YHDCXSKOSA-N	420.458	1.524	30	1	HDEF	
CSCC[C@H](NC(=O)c1cccc2cc(NC(=O)[C@@H](N)CS)ccc12)C(=O)O	13762278	BHQZHBWMNRIQRW-HOTGVXAUSA-N	421.544	1.972	30	1	HDEF	
O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(N2CCOCC2)cc1	13797754	MSWCSYXARJOPRA-LJQANCHMSA-N	417.487	1.144	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@]12O	169640083	OZRDSBAJYKLXCX-AGXHWNHCSA-N	420.458	1.906	30	1	HDEF	
C=CCN(C[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C(=O)OC(C)(C)C	963220124	LSRUREKDFVFXER-HRCADAONSA-N	415.494	1.632	30	1	HDEF	
C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccc(=N)[nH]c3)cc21	1857630529	UVOYFVQXBWGCHT-QGZVFWFLSA-N	417.421	1.550	30	1	HDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@H](C(=C)C(=O)O)[C@@H](O)[C@H]1C(=C)CO	2356593945	CBLZOHGNZALBTH-FEEZOJJESA-N	422.474	1.786	30	1	HDEF	
CC(=O)OCC1=C2[C@H](C[C@H](C)[C@H](OC(C)=O)CC[C@]3(C)O[C@@H]3[C@H]2OC(C)=O)OC1=O	2356695099	SVIJINNBMDYFKW-KXQOKIKKSA-N	424.446	1.612	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@@H](OC(=O)C(=CC)CO)[C@H]12	2356747728	SKJJPOYYPMEUNU-UAFMIMERSA-N	420.458	1.525	30	1	HDEF	
CC(=C[C@H](C)O)[C@H](O)[C@H](C)C=CC=CCC[C@H](O)CC1=C(C)C(=O)[C@@](O)([C@H](C)O)O1	2356791805	IYUCCYFQZJWTHD-YSTPXVGPSA-N	424.534	1.897	30	1	HDEF	
CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@](C)(C=O)[C@]12O[C@@H](O)CC2(C)C	2356839308	LSWYHGKQCPIPOM-CQODHCMNSA-N	418.442	1.731	30	1	HDEF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCS(C)(=O)=O	26726604	BVKIEGJXNBRRND-HOTGVXAUSA-N	412.508	1.241	30	1	HDEF	
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3cccc(/C=N\NC4=NCCN4)c3oc2c1	40974399	FIXLHPUUJBCHHJ-VROXFSQNSA-N	422.397	1.680	30	1	HDEF	
O=C(O)CCNS(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2	100574593	YUMWTEQTRGUBMA-MSUUIHNZSA-N	413.411	1.411	30	1	HDEF	
C#CCCCO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@@H]12	169356336	JSVOXPWUQZGBSV-ANUCPXSVSA-N	424.497	1.726	30	1	HDEF	
CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4cccc(O)c43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)CO	238761540	ZKHAJCMSUJTTGZ-JPNQXLPQSA-N	400.475	1.794	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](O)C=C(C)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12	2356455243	LKSXRVKBBFPGKP-WAPOTWQKSA-N	420.458	1.524	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(COC(C)=O)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356479182	GRGYCRXMZZXLJL-LTVCHDBBSA-N	402.399	1.707	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)C(C)=CC)[C@H]1[C@@H](C)[C@H]2OC(C)=O	2356518280	LLCAOOIKCKWJRE-GFTZULGPSA-N	422.474	1.292	30	1	HDEF	
CC(=O)OCC1=C2[C@H](C[C@H](C)[C@H](OC(C)=O)CC[C@]3(C)O[C@@H]3[C@@H]2OC(C)=O)OC1=O	2356695098	SVIJINNBMDYFKW-GSWZFGGASA-N	424.446	1.612	30	1	HDEF	
COC[C@H](C(N)=O)N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1	95556829	QPTXCLSRXVQQTM-QGZVFWFLSA-N	407.879	1.903	30	1	HDEF	
C/C(=N\N1CCNC1=O)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1	96169189	ISCCHVIRTOEBAV-KBKYJPHKSA-N	405.397	1.706	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	169364458	RDZDKJXIRQNZFT-XTGDOMASSA-N	420.458	1.764	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(O)[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@H]12	2356394592	DOLGSWNTGPHAQN-JZCCTDPDSA-N	418.442	1.708	30	1	HDEF	
CCO[C@@H]1C[C@@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)[C@@H]3O[C@]3(CO)[C@H]2[C@H](OCC)O1	2356697947	YHNVNIVDFFAESM-HQECNCKNSA-N	424.446	1.448	30	1	HDEF	
C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1	13478737	BHFOUJPUZNXZMH-JTSKRJEESA-N	410.474	1.951	30	3	HDEF	
O=C(NCCCC[C@H](NC(=O)c1cccnc1)C(=O)NO)OCc1ccccc1	40979837	TUJUERHPOXOKCW-KRWDZBQOSA-N	400.435	1.782	30	1	HDEF	
COCCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(C#N)cc2)n1	82158644	ZYXNFXJHXPEYKP-UHFFFAOYSA-N	422.489	1.768	30	1	HDEF	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95866231	VINBIWDYRFSFCH-HFMPRLQTSA-N	410.514	1.762	30	1	HDEF	
COc1ccc(S(=O)(=O)N[C@H]2CCc3ccc(C(=O)NO)cc3C2)cc1OC	113844060	IWZMYLUINPCHTJ-HNNXBMFYSA-N	406.460	1.659	30	1	HDEF	
CC(=C/[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C)/C=C/C(O)=C1/C(=O)CNC1=O	195449027	URGUBECARCAPRI-GYMBYWJNSA-N	417.458	1.513	30	1	HDEF	
CO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@H]1CN	217110353	JBZFBUOBRYZTNE-VSCBDBIHSA-N	406.389	1.519	30	1	HDEF	
C=C1C(=O)O[C@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	299807127	RDZDKJXIRQNZFT-ZLAAQFNRSA-N	420.458	1.764	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(COC(C)=O)O[C@@H]2CCC(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356656059	OYWLTVRYTDIQRM-DKLJTFSYSA-N	406.431	1.375	30	1	HDEF	
CC[C@@H](/C=C/C=C/C=C/C(=O)c1c(O)c([C@]2(O)CC[C@@H](O)CC2)cn(O)c1=O)CO	102809556	WXLPIUFTKBWEGE-PNPVSWLZSA-N	419.474	1.784	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc(C(O)(F)F)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	169336067	LEQFSJPJJXGYKZ-MMQXKQHJSA-N	412.385	1.879	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C=C[C@@H]3O[C@]3(C)C[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	254129408	FHAOJCKOQIDTRQ-YJLRXBNKSA-N	418.442	1.542	30	1	HDEF	
C=C(C)[C@H](O)CC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)[C@H]1CCC(=C)[C@H](O)C1	2356567226	MUWIWDWELLKLAD-MUHHAPIYSA-N	400.512	1.024	30	1	HDEF	
CCCC[S@](=O)/C=C(\C)C[C@@H]1OC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	29339054	ZSDIUQQGMMZSGL-WAHQVSGZSA-N	404.569	1.740	30	1	HDEF	
N=C(N)NS(=O)(=O)c1ccc(/N=C/[C@@H]2C(=O)Nc3ccc4ncsc4c32)cc1	169685168	MKNMWANXTACEPD-QPVSSGOPSA-N	414.472	1.906	30	1	HDEF	
CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12	587262402	UEUBPJAIGQURES-UHFFFAOYSA-N	416.415	1.870	30	1	HDEF	
C=C(C)[C@H](CC(=O)OC)C1=C[C@@H]2C(=O)O[C@@H]3C[C@](C)(O)[C@H]([C@H]23)[C@]12CC(=O)C[C@H]2O	2356585504	RTCUGKLGJQJCEB-VMNVGDEESA-N	404.459	1.321	30	1	HDEF	
CC(C)COC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2	87612868	JQMQQPJLUPJHES-UHFFFAOYSA-N	416.459	1.915	30	1	HDEF	in-vitro
O=C(NC1(C(=O)NO)CCS(=O)(=O)CC1)c1ccc(C#Cc2ccccc2)cc1	96910090	LCWQCPFRCGRQFJ-UHFFFAOYSA-N	412.467	1.269	30	1	HDEF	
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/CO)CO)[C@H]12	100266466	XYPJAWWDSQFSQA-KGNKWZFPSA-N	420.458	1.525	30	1	HDEF	
CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@H]1N[C@@H]12	100825680	IIRVNIYHMOQXIF-PZKWCYRBSA-N	400.395	1.111	30	1	HDEF	
CC(C)[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	143011697	FQYOAZIPVGMPMX-GHTZIAJQSA-N	410.470	1.629	30	1	HDEF	
C=CC[C@@H](O)[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42	253778709	JSWHBVQUNCYCQO-IUGMMTSZSA-N	401.459	1.836	30	1	HDEF	
NS(=O)(=O)c1cccc2c1C(=O)C=C(Nc1ccccc1N1CCNCC1)C2=O	1772648742	OESYHAALOVZISZ-UHFFFAOYSA-N	412.471	1.119	30	1	HDEF	
CC[C@H](C#N)C1(O)CCN(C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2C)CC1	1857593988	XTYDNXBVXBEVMY-CQSZACIVSA-N	409.450	1.034	30	1	HDEF	
Cc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(C#N)cc4)C3)C2=O)o1	2356295785	YHORVFMMGFIFME-UYAOXDASSA-N	420.469	1.018	30	1	HDEF	
CC=C(C(=O)OC)[C@@H]1C[C@H]2OC(=O)[C@@]1(C=O)[C@@]13CCN(C)[C@]21N(C)c1ccccc13	2356481373	NSPNSWRQPIWQBJ-DYCPSGBQSA-N	410.470	1.656	30	1	HDEF	
C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@H](O)[C@@H]1C(=O)[C@@](C)(CCC(C)=O)CC[C@@H]21	2356700179	ARNMDKSRTRVUEF-LRAGYPLHSA-N	402.443	1.529	30	1	HDEF	
Cc1cc2c(cc1C)-n1nnnc1[C@@H](N1CCN(c3ncccc3C#N)CC1)C(=O)N2	95604842	VTFWTCVNRFJHLQ-GOSISDBHSA-N	415.461	1.361	30	3	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@]1(C)C(=O)C=C2C=C(/C=C\C(=O)O)OC=C2C1=O	102797929	ZJIWQCFXEQSFGR-YOXWTLATSA-N	412.350	1.839	30	1	HDEF	
N#CC1(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(-c3ncc[nH]3)c2)CC1	1857758520	QWPJTGULBYJGHB-SFHVURJKSA-N	400.442	1.985	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)C(C)=C1C(=O)C=C(C)[C@@]12O	2356524701	BPGYIXVQECGVQW-JGFQCWQPSA-N	416.426	1.484	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)C(C)=CC)[C@H]1[C@@H](C)[C@H]2O	2356752965	JGSQTFQFOCGEHF-CUFKNBONSA-N	422.474	1.292	30	1	HDEF	
CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O	95595033	WAVFVNTVKUAUFE-SQNIBIBYSA-N	403.479	1.682	30	1	HDEF	
CCS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCC(C)C)cc3)[C@@H]2C1	95794989	MHQXSJVOHFTYKR-IRFCIJBXSA-N	404.532	1.405	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]12CO[C@H](O)[C@@H]1C(C)(C)CC[C@H]2OC3=O	2356390384	AFHCYPUZVBANMB-KQLWKFMUSA-N	404.459	1.766	30	1	HDEF	
C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COc1cc2ccccc2cc1C(N)=O	1541606	MXYVVRXIBMRWDP-HNNXBMFYSA-N	400.387	1.642	30	1	HDEF	
C=C/C1=C/[C@@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	4098640	LIEIOJNANXUNDT-XEUSKNNYSA-N	405.447	1.356	30	1	HDEF	biogenic,in-vitro
O=C[C@H](Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(F)cc1	36287430	ZCMDOQMWCXCTGH-FUHWJXTLSA-N	422.503	1.816	30	1	HDEF	
O=C1c2cccc3c2[C@@]2(Oc4ccc(O)c5c4[C@](O3)(O2)[C@@H]2O[C@@H]2[C@@H]5O)[C@@H]2CCC[C@@]12O	40423524	PGWYTUHCGYSVOJ-VICRBMHYSA-N	422.389	1.741	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@H](O)[C@@]31CO1	254094653	XUTVYBGHJNBZLU-MXLOXTRESA-N	420.458	1.744	30	1	HDEF	
CC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC#N	299832691	QRGGIHKDVXJVNS-MRXNPFEDSA-N	413.305	1.823	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@H](O)CC[C@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356538885	ULQPNXVEHVDZLE-JIYAKBSESA-N	420.458	1.908	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356648239	UELPQYXGRIZTHA-YBDKOWRTSA-N	420.458	1.764	30	1	HDEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1F	1772632735	FLUHFYOPTZLAQG-UHFFFAOYSA-N	412.395	1.229	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1C2=COC(/C=C/CO)=CC2=CC(=O)[C@@]1(C)O	1857762054	QKNQKIUAUKALFY-AWJROHARSA-N	400.383	1.538	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@@H](O)[C@@]3(O)OC2	2356729892	QJZVMTCAPKYCHJ-GBOWKOGISA-N	420.502	1.337	30	1	HDEF	
CN([C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1)S(C)(=O)=O	13780261	PUVKLGMUNYRTQB-VQTJNVASSA-N	418.515	1.390	30	1	HDEF	
C/C(O)=N/S(=O)(=O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCC[C@@H]1CCCCC1=O	27525690	YLHATOXTMFWNSR-QBBQCFRVSA-N	421.512	1.423	30	1	HDEF	
O=C[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	36287373	CSBNXBZZBDQHGB-IEBWSBKVSA-N	404.463	1.905	30	1	HDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(Cl)cc3C2)C(=O)N1	64564719	QKVTWRWVIYKMPH-JQFCIGGWSA-N	400.866	1.592	30	1	HDEF	
COCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	95874278	PUWOUSAKVYRTJC-VDKIKQQVSA-N	419.525	1.879	30	1	HDEF	
Cc1nc([C@](O)(C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)CF)no1	219453650	ZMNSEOOSCYUVSM-IBGZPJMESA-N	415.356	1.081	30	1	HDEF	
CNC(=O)c1c[nH]c(=NCCN=c2ccc([N+](=O)[O-])c[nH]2)nc1-c1ccc(C#N)cc1	1857627982	IEJHSMJLCFNCRC-UHFFFAOYSA-N	418.417	1.046	30	1	HDEF	
CC1=C(C(=O)O[C@@]23OC[C@]4(C)[C@@]2(C)C(=O)C[C@]2([C@H](C)CC[C@]24O)[C@H]3O)CCC1=O	2356689859	BIBFBLSEWSBVEL-XDOAKQSPSA-N	404.459	1.443	30	1	HDEF	
O=C(N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cccnc1S	40576134	RBNRJRHGQNYTCU-LSDHHAIUSA-N	419.528	1.601	30	1	HDEF	
C=CC[C@@H](O)[C@@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	169333956	JSWHBVQUNCYCQO-RNLJGDDXSA-N	401.459	1.836	30	1	HDEF	
CC(=O)OC[C@@]12[C@H](CCC(=O)[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C[C@H]2O	238763445	QVTQLIONWHARQP-GMRLWNMISA-N	418.442	1.952	30	1	HDEF	
COC1=C(OC)C(=O)[C@@]2(C)[C@H](C1)C[C@H]1OC(=O)C[C@H]3C(CO)=C(OC)C(=O)[C@H]2[C@@]13C	1857568957	BHVFNEOSBJSDNE-YHWAVCITSA-N	420.458	1.520	30	1	HDEF	
C=CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)C(C)C)C(C)C	1857773184	HCQRRPYERGCDMA-QUSNUVHPSA-N	410.511	1.585	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C(=O)OC)C[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H]12	2356433959	ZXPYTEJDGFBPMI-IUJLCCFRSA-N	406.431	1.374	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@]3(CCC=C(C(=O)OC)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]12)CO3	2356573572	SNTDNZRVQKXHKU-QTIHUPTLSA-N	406.431	1.375	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)C(C)=CCO)[C@@H]12	2356736631	CGIBKCUDPWLIEI-UAFMIMERSA-N	420.458	1.525	30	1	HDEF	
CNC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OC	27179298	LTWUBSWYEHRPBA-VHAAKXEISA-N	403.414	1.227	30	1	HDEF	
CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(CC(=O)c3ccccc3)c(=O)c21	29045334	WUQZEVWHZRAQLY-QGZVFWFLSA-N	404.474	1.427	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](C)N)cc3)NC(=O)NC1=O)C2	64573041	JLSSUXZVBDSGFX-LFVRLGFBSA-N	418.453	1.301	30	1	HDEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C=O)CC(=O)NC1=O)C2	96173645	LRLANZOQCCFBAX-HSZRJFAPSA-N	402.406	1.548	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/COC(C)=O)[C@@H](O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	101574249	IOURGKLXEVLPNY-VFYPQEPDSA-N	420.458	1.764	30	1	HDEF	
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	254200589	RXCLXNSXZYZMNY-RSRPTUBKSA-N	418.471	1.200	30	1	HDEF	
N#Cc1nc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c2nc1C#N	587263459	UQYHDCKKXLYLOC-UHFFFAOYSA-N	417.389	1.487	30	1	HDEF	
C=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@@H]3OC(=O)[C@@]1(C)[C@H]32	2356441286	MWNQLKJLBDPAKN-WRSLVCQJSA-N	404.415	1.333	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(OC(C)=O)[C@@H]2OC(=O)[C@@](C)(O)[C@H]12	2356462105	GUJOYTGKGUVISW-ICAIUHKLSA-N	418.442	1.708	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]23O[C@@H]2C[C@H](OC(C)=O)[C@H](C)[C@]13C	2356604814	HJGNQXYRDPMTDY-FHVHVYPPSA-N	420.458	1.945	30	1	HDEF	
C[C@H](CS)C(=O)N1C[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C[C@H]1C(=O)O	26578872	BVEZVWDJQNJONB-OJLVUWQFSA-N	410.561	1.511	30	1	HDEF	
CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1	149269076	WTFBJKSOBKLYMD-UHFFFAOYSA-N	405.550	1.632	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	2356448580	HXRGCHCPNUEBPG-BPTZCKMDSA-N	422.474	1.890	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1[C@]2(O)OC(=O)C(C)=C2C[C@]2(C)[C@H](C)[C@H](OC(C)=O)C[C@H]3O[C@@]132	2356532100	GNNUZBCUYRDLNT-FEJLWGSDSA-N	420.458	1.945	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@H]1C[C@H]2O	2356570845	XXVFVBNBSVLKMY-QPOQOJNUSA-N	408.447	1.046	30	1	HDEF	
C=C1CC(=O)[C@@H]2O[C@]2(C)C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1OC(C)=O	2356685738	CMRWKFNKUIXEGC-ZXLNZJBRSA-N	418.442	1.971	30	1	HDEF	
CC=C(C)C(=O)OCc1nccc2c1C(=O)C(NCCS(=O)(=O)O)=C(C)C2=O	2356800644	QFEJPGOGKHRMDW-UHFFFAOYSA-N	408.432	1.221	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(=O)CC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	27438878	FOHALDKUFXQGDM-GXCHEVQWSA-N	410.507	1.520	30	1	HDEF	
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)[C@H](O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	38308783	QKTMESQWNPDQGL-BRFGWKHQSA-N	406.475	1.582	30	1	HDEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O	82236040	NSYGDKSCDCMVDB-SFHVURJKSA-N	414.506	1.173	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@H](O)C(C)=C1C(=O)C(Cl)=C(CO)[C@@H]12	238783321	UYQGWIPKURAUPZ-ACVCRENQSA-N	408.834	1.337	30	1	HDEF	
Cn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3cccc([N+](=O)[O-])c3)ncc21	1911586760	LMPSJFZWEHIVFD-UFFVCSGVSA-N	409.406	1.960	30	1	HDEF	
O=C([C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3ccc4c(c3)OCO4)S[C@@H]12)N1CCCCC1	2356667251	UVROSUFARPHXIZ-FGPFUNDFSA-N	419.503	1.231	30	1	HDEF	
CS(=O)(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	13780268	ZWWFTIUCCNWEGY-RBUKOAKNSA-N	420.556	1.764	30	1	HDEF	
Cc1ccc(Oc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)cc1	28376818	OUPAYUKAUNZSER-IEBWSBKVSA-N	407.444	1.586	30	1	HDEF	
O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	95797135	VCUIMTGMOAETOU-SJBKTWHCSA-N	402.454	1.049	30	1	HDEF	
COc1cc(O)c2c(c1)C=C1C[C@@]3(O)CC(O)=C(C(C)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	105576375	CIWXXQSJBGNZNJ-NHCUHLMSSA-N	414.366	1.032	30	1	HDEF	in-vitro
C=C1CC[C@H]([C@](C)(CC=CC(C)(C)O)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1O	2356398100	VYUVVUVHIGXDTH-LYQIYCJCSA-N	400.512	1.024	30	1	HDEF	
C=CC(C)(C)[C@]12C[C@@]3(O)C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12	2356482289	KZSZQDUCTFQAES-YUXAGFNASA-N	405.458	1.703	30	1	HDEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(Cl)c2)N1C	2356843977	NRGFRWFMIIETGF-GGPKGHCWSA-N	402.926	1.243	30	1	HDEF	
CCSC[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/CC(C)C)nc32)[C@H](O)[C@@H]1O	13472029	VCPIKIQUZLARFA-DNZQAUTHSA-N	409.516	1.225	30	1	HDEF	
CCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO	169344726	NTDLEMWAPIECGO-ZWQIFLOQSA-N	411.499	1.519	30	1	HDEF	
O=C(NO)[C@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)O1	653825417	QVUIOMYYJBWMPV-OAQYLSRUSA-N	421.453	1.749	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(O)=CCO)CC(=C)[C@@H]1[C@@H](OC(C)=O)C=C(C)[C@H]21	2356530877	LTWOMFGDBYVFDQ-ZOFHRBRSSA-N	404.415	1.514	30	1	HDEF	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2cc(-c3ccccc3)no2)[C@H](O)[C@@H]1O	3938787	XHYWZPXUTMEBMX-MRQXEPQISA-N	403.475	1.795	30	1	HDEF	
CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(Cl)cc2)cc1	29039694	JZEPJLQIDIDDKA-HNNXBMFYSA-N	400.840	1.765	30	1	HDEF	
COc1cccc(C#Cc2ccc([C@H]3[C@H]4CN(C(C)=O)CC(=O)N4[C@H]3CO)cc2)c1	95795748	KNNTXALPNVXYMC-GPXNEJASSA-N	404.466	1.612	30	1	HDEF	
COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(C)=O)C[C@@H]34)cc2)cc1	95871559	DYWPORCZNYIPII-FIXSFTCYSA-N	404.466	1.612	30	1	HDEF	
C=C1[C@@H]2C[C@@H]3OC(C)(C)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)[C@@]6(O)OC[C@@]45[C@H]3[C@@]6(C2)[C@@H]1O	95919401	SWSXUNGOPTYIGL-AYEPMMFHSA-N	406.519	1.966	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@@H](O)O[C@@]13[C@H](OCc1ccccc1)C(=O)O[C@@]23C	96921641	IOUOVOHYRJFNHE-QMDSWMCQSA-N	414.410	1.052	30	1	HDEF	
C=C(CO)C(=O)O[C@H]1C[C@@H](C)[C@@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	238741186	NGTWBDRDYZFHJM-SAGDIXFDSA-N	422.430	1.045	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12)[C@H](OC(C)=O)[C@H]1O[C@@]31C	238744820	HLEALBHOIZPSHG-BTZNYIOCSA-N	418.442	1.372	30	1	HDEF	
CC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@@](C)(O)CCO)=C(C)C(=O)[C@@H](O)[C@H]2[C@@]1(C)CO	473130120	JXTGVDBHDXFAJS-WZDVCRERSA-N	412.523	1.507	30	1	HDEF	
C=CC(=O)Nc1ccc(Cl)c(S(=O)(=O)/N=C(\O)Nc2nccc(OC)n2)c1	73280324	LHUCERMGLMQMTD-UHFFFAOYSA-N	411.827	1.978	30	1	HDEF	
CNC[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95731649	RMBUYXDJUXDIKM-FCEWJHQRSA-N	401.507	1.178	30	1	HDEF	
CC(C)C#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@@H]23)cc1	95795849	KCDGTZPYCFMYSV-FUDKSRODSA-N	403.482	1.900	30	1	HDEF	
COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@@H]2[C@H]1C	2356317009	JYIBFERRNVZOGH-FKCLDPJRSA-N	407.555	1.949	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C=CC)[C@@H]12	2356688896	QBZQJQKLBDBBAO-FYIYWQLASA-N	406.431	1.420	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C2=COC(/C=C/C(=O)O)=CC2=CC(=O)[C@]1(C)O	85551577	KEFMWOFGFUZREC-MPTWLCKMSA-N	414.366	1.631	30	1	HDEF	
C/C(=N\N1CC(=O)NC1=O)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1	96169186	CFPNJJONEXXJLJ-NSKAYECMSA-N	419.380	1.233	30	1	HDEF	
CC[C@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23	136110127	UNFGCPCUYMXWDG-RSRHCMCLSA-N	420.458	1.803	30	1	HDEF	biogenic
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1C[C@H]2O[C@@](C)(O1)[C@]1(C)O[C@@H]1[C@H]2O	2356628936	LPAAPNGEFDCKHG-OETULXFRSA-N	405.447	1.058	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@H]1SC(=NCc1ccco1)N2Cc1cccs1	2356814143	BYFCBSFFJAIJRS-LEOABGAYSA-N	407.517	1.410	30	1	HDEF	
O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3ccc(F)cc3)cccc21	29247307	XPBLOQHLOQFANZ-UHFFFAOYSA-N	414.414	1.815	30	1	HDEF	
Cc1nc2c(c3c1C(=O)C(Nc1ccc([N+](=O)[O-])cc1)=CC3=O)c(=O)n(C)c(=O)n2C	102271582	FXTNEUKWDYTXTM-UHFFFAOYSA-N	421.369	1.224	30	1	HDEF	
COC(=O)C1=C(C)OC(=N)[C@H](C#N)[C@@H]1c1cc(OC)c(OCC(N)=O)cc1Cl	169687374	XGQDJUVWTMGWPH-HWPZZCPQSA-N	407.810	1.891	30	1	HDEF	
N#C[C@H]1CNC(=O)[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1	963473831	UABVODCENSCUGE-PIFXAOAFSA-N	414.421	1.784	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC[C@]3(C)O[C@@]23[C@H]2OC(=O)C(COC(C)=O)=C21	2356424954	AITOUDBWMUPZHE-YEVHNGJASA-N	420.458	1.742	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)C(=O)O[C@](C)([C@H](C)O)[C@@H]1OC(C)=O	2356457990	FTYXTJOWHDCJOE-OFEZPRAASA-N	422.430	1.146	30	1	HDEF	
O=C(NO)[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(F)c(F)c2)CC1	13587228	CLESUFGBEUYOJA-MRXNPFEDSA-N	401.435	1.659	30	1	HDEF	
C/C(=N\n1c(O)cc(N)c(C#N)c1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	66099806	JHLKOFZUEGEUHY-LPYMAVHISA-N	415.475	1.455	30	1	HDEF	
COC(=O)c1cn([C@H]2COC3=C(Br)C(=O)C(=O)c4cccc2c43)nn1	96934593	GLUADSVWIHIOMJ-JTQLQIEISA-N	404.176	1.513	30	1	HDEF	
C[C@@H]1CN(C(=O)OC2(C)COC2)CCN1c1ncc(OCc2ccncc2C#N)cn1	169322373	HTHOBZGXJWTDBR-OAHLLOKOSA-N	424.461	1.758	30	1	HDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC/C(=N/OC)[C@@](C)(N)C3)c(F)c21	45303308	FZPVCWZENTXCIZ-VFOSSOBBSA-N	408.405	1.928	30	1	HDEF	
C[C@@H](O)[C@@H](NC(=O)N1CC[C@@H](c2ccc(C#Cc3ccccc3)cc2)C1)C(=O)NO	66066591	FRRPRZPPVVXFEE-MAODMQOUSA-N	407.470	1.840	30	1	HDEF	
CCOC(=O)[C@@H]1C=C2C(=O)N3C=CC=C[C@H]3N=C2N(Cc2ccco2)/C1=N\C(C)=O	95798542	WQIYNNILMREHCU-HJBZLIQNSA-N	408.414	1.796	30	1	HDEF	
CNC(=O)c1cccc(N/N=C2\C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc32)c1	144683455	ZXMXOZOFOZGSMX-UHFFFAOYSA-N	415.475	1.501	30	1	HDEF	
CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)nc1	221930797	RBZZNFNJNPCUHN-NYUBLWNDSA-N	424.526	1.843	30	1	HDEF	
CC[C@]12O[C@]13CCCCN(C3=O)[C@H]([C@@H]1C[C@H](C)C(=O)O1)CC(=O)[C@H]1[C@H](C)C(=O)O[C@@H]12	238782152	RVGOCRLKCOGJNM-TUAXWLTCSA-N	419.474	1.387	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)C[C@@H]3OC(C)=O	257414192	FFEWGNMVSRKASV-NKTQXXLESA-N	408.447	1.801	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@]1(C)[C@H](C)[C@@H]3O[C@]3(C)[C@]21O	2356353628	RPAINGVMMMARLP-BXYFDIFYSA-N	404.459	1.680	30	1	HDEF	
O=C(CCCSC[C@H](NC(=O)c1cccnc1)C(=O)NCc1ccccc1)NO	26817063	DFXWDBHZEHYAQZ-KRWDZBQOSA-N	416.503	1.515	30	1	HDEF	
CC#CCOc1cnc(C(=O)Nc2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)cn1	142095207	RAZCVUGUPNQOCM-NRFANRHFSA-N	406.446	1.523	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(C)=O)/C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]21	523041399	SMJYDOJVRWBLPE-ZKFGLTLXSA-N	406.431	1.374	30	1	HDEF	biogenic
C=C1C(=O)O[C@H]2[C@H](OC(=O)[C@@H](C)CC)[C@@](O)(C(=O)C[C@H](C)OC)[C@@H](C)C(=O)C[C@H]12	2356447739	BXKGAYOASXGOFL-DLVGCJLWSA-N	410.463	1.376	30	1	HDEF	
CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@@H](O)C(=O)NO	95570450	FWFGIHPGRQZWIW-FGTMMUONSA-N	406.479	1.858	30	1	HDEF	
COc1ccc(C#Cc2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(C)=O)C[C@@H]34)cc2)cc1	95871562	DYWPORCZNYIPII-WPFOTENUSA-N	404.466	1.612	30	1	HDEF	
CO[C@@H]1CC[C@@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@@H]1O2	95898574	OISGRMDYSXSLAB-FCNFAXOHSA-N	415.490	1.822	30	1	HDEF	
COc1cc(O)c2c(c1)C=C1C[C@]3(O)CC(O)=C(C(C)=O)C(=O)[C@]3(O)C(O)=C1C2=O	105576383	CIWXXQSJBGNZNJ-SFTDATJTSA-N	414.366	1.032	30	1	HDEF	in-vitro
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(OC)C[C@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	238749061	MEJPFLKDAHVOFR-YULBFNRDSA-N	408.447	1.167	30	1	HDEF	
COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1	34011032	VZWCHVSKNHVWHI-UHFFFAOYSA-N	408.476	1.833	30	1	HDEF	
COc1cc(/C=C/C(=O)[C@@H]2C(=O)NC(=O)N(CCc3ccccc3)C2=O)ccc1O	169693153	VAZWQJBIYGFNNQ-LHUXKHBRSA-N	408.410	1.920	30	1	HDEF	
Cn1cnc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)n1	1772607748	HGHCIXJQNBNLKL-OAHLLOKOSA-N	406.450	1.015	30	1	HDEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(=O)C(C)C)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@@H](O)[C@@H]1[C@@H](O)[C@H]73	103556106	BKHLAQWOXOLRLR-YDNWUGGXSA-N	415.530	1.086	30	1	HDEF	biogenic,in-vitro
CCC[C@@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C([C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=CC3=O	2356341185	IDTDMPAJKPYISC-DRXOMFRESA-N	416.426	1.411	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@H]12	2356474326	NBRAQNXWMLYAFU-COOXJJLMSA-N	408.447	1.644	30	1	HDEF	
CC(C)[C@H](CC(=O)NCCNc1cccc(Cl)c1)C(=O)N[C@H](C=O)CC(=O)O	58583258	RWWJWXSUNCUWBU-HOTGVXAUSA-N	411.886	1.689	30	1	HDEF	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C	85531527	MPKJVOULXZBGDT-JAIDWCDSSA-N	406.475	1.822	30	1	HDEF	biogenic,in-vitro
NC(=S)N/N=C/c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(F)cc1	103217942	NCXXFMSETIAFTJ-ZVBGSRNCSA-N	418.479	1.493	30	1	HDEF	
CC[C@@H](C(=O)NO)[C@@H](CO)Cc1c[n+](Cc2ccc(Br)cc2)cn1C	169339298	FERDEYGFGWQJRM-RHSMWYFYSA-O	411.320	1.806	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C[C@@H](O)C(C)=C[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	253666755	QGXSKKOWDFZPIV-HYMAYHTQSA-N	420.458	1.762	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc(Cl)c3[nH]2)cc1	586940117	JFFULAVMLYKJLB-UHFFFAOYSA-N	403.851	1.683	30	1	HDEF	
COCCn1cc(-c2nn(C[C@@H]3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1	1857767189	RNDWNJQXNLMNFL-CQSZACIVSA-N	423.481	1.071	30	1	HDEF	
CC(=O)OC[C@@]12C(=O)[C@H](O)[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1[C@@H](O)CC[C@]21CO1	34576118	RDODYPGIYNDBAE-MJVBHVPDSA-N	406.475	1.888	30	1	HDEF	biogenic,in-vitro
N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(Cc2ccccc2)CC1	82061519	OUJZECFYJDBASE-NRFANRHFSA-N	405.502	1.765	30	1	HDEF	
COCCNC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(C#N)cc1	82159873	FWSSBNSNXOPLSG-INIZCTEOSA-N	408.462	1.093	30	1	HDEF	
CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#CC(C)(C)O	95562155	DUAIKRSCDYZBNR-CQSZACIVSA-N	409.494	1.980	30	1	HDEF	
Cc1nc(N2CCOCC2)ccc1N=c1nc(NC(C)(C)CO)c2c(C#N)c[nH]c2[nH]1	1857535762	JCVATYGNKPJBLI-UHFFFAOYSA-N	422.493	1.718	30	1	HDEF	
CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@H](C)C[C@H]2OC(=O)[C@@]2(C)CO2)OC1=O	2356621742	ORXXRLWNQGSINF-MPWVFMFXSA-N	422.430	1.285	30	1	HDEF	
CC(=O)O[C@H]1C[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@@H]2CC[C@@H](O)[C@@]3(CO3)[C@@]12CO	14973715	YPSVWLQFDWURMS-QDHUEAJRSA-N	420.458	1.744	30	1	HDEF	
O=C(NO)c1cnc(N2C[C@H]3CN(C(=O)c4ccc5ccccc5c4)C[C@H]3C2)nc1	35078030	LOWILHBHMVLGAV-KDURUIRLSA-N	403.442	1.957	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(CO)\C=C\[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@H]12	195460448	FHAOJCKOQIDTRQ-DSOVJTARSA-N	418.442	1.542	30	1	HDEF	
COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCNC(=O)/C=N/O)cc1	1772576784	SDOGACTWVDWVPH-YDZHTSKRSA-N	420.510	1.685	30	1	HDEF	
COC1=C(OC)C(=O)[C@]23C(=C1)[C@H](O)[C@H](C)[C@@]2(C)[C@H](O)c1cc2c(c(OC)c13)OCO2	2356600868	CSENXHQRKPKMRD-MNUGBKLTSA-N	416.426	1.739	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O	15053495	BUJZGALXYNSLEB-YCYJFFQMSA-N	404.459	1.610	30	1	HDEF	biogenic,in-vitro
OC[C@H](O)[C@H](O)[C@@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	169366905	XGYBQJZHEADNIN-XWYXEPNTSA-N	410.229	1.102	30	1	HDEF	
CC=C(C=C(C)C=CC=CC=C(C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)OC	2356576107	OHWILISHWFHITP-BVSLBCMMSA-N	417.458	1.018	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@](C)(O)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2	2356752133	FRUDCXFMEKMPEW-JHVJFLLYSA-N	404.415	1.992	30	1	HDEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)CCCC1CCCCC1	13861285	LJJOQFAFSFYFPR-ROUUACIJSA-N	407.559	1.675	30	1	HDEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O	82166278	DMWHOYAJXLIJJE-LJQANCHMSA-N	414.506	1.173	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO	95798167	LGSRTSLIXAFCBQ-URVUXULASA-N	410.495	1.017	30	1	HDEF	
CN/C1=N/CC#C[C@@H]2C[C@@H](C)[C@@]34C[C@](O)(C=O)C(C(=O)O)=C3C[C@@H]2[C@]42CC=CN1C2	103524848	MXSUZXOMRKGUKZ-FBFALXGDSA-N	409.486	1.162	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1[C@H](OC(C)=O)[C@@H]3O[C@]3(C)[C@H]12	2356451484	HLEALBHOIZPSHG-UXKRJADDSA-N	418.442	1.372	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)C(C)=C1C(=O)C=C(C)[C@]12O	2356524700	BPGYIXVQECGVQW-FSWZZPBRSA-N	416.426	1.484	30	1	HDEF	
C=C[C@@](C)(CCC=C(C)CCC=C(C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356555142	KHCKIJOBWGIPFP-TYIKBYNUSA-N	414.495	1.285	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2	2356752135	FRUDCXFMEKMPEW-ONGXBYRLSA-N	404.415	1.992	30	1	HDEF	
Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN[C@@H](C)[C@@H]2C(=O)NO)cc1	13539424	IJIWBJJLSPLOBZ-HNAYVOBHSA-N	419.503	1.430	30	1	HDEF	
CCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cc(C)c(=O)[nH]c1=O	169716924	RODPFHDKOVCRPV-WMEZAQDKSA-N	412.483	1.148	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](CO)CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@H]12	238749014	GKZGEDREPNANQD-ZJDYETJESA-N	410.463	1.295	30	1	HDEF	biogenic
C=C(COC(C)=O)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@@H](O)CC=C(C)[C@H]1O	2356473074	RQEOTJKJDMCFIQ-APAFKAMOSA-N	406.431	1.133	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(=O)C(C)=CC)[C@H](OC(C)=O)[C@@H]12	2356721073	SQSXFUQNHWCTLO-NWRCUYJPSA-N	420.458	1.810	30	1	HDEF	
CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356735992	XMNJPMKZYYHSAJ-DCDABNRHSA-N	416.898	1.547	30	1	HDEF	
CC(C)(C)c1ccc(-c2c(C#N)c3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	73158563	PNNFRNNCEQLRSY-NFQYFHPZSA-N	423.473	1.461	30	1	HDEF	
CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O	95593924	ZQYUIFUWNPDBAC-SZMVWBNQSA-N	421.469	1.677	30	1	HDEF	
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S@](C)=O)cc1	221471963	UPRPVIHHGCLFKU-OQRWROFFSA-N	418.544	1.304	30	1	HDEF	
C=C[C@@](C)(O)CC/C=C(\C)COC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	238746320	IYXSYVCBCIIIKA-JVIXCGHESA-N	424.490	1.259	30	1	HDEF	
C=C[C@H](/C=C\c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	238779170	RNEMOJUBTJOCED-AWLFCDDESA-N	414.454	1.554	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@H]4CC[C@]3(CO)OC=C4[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356334829	NZVIXXXLIPEQIO-ZQMKCOCQSA-N	418.442	1.579	30	1	HDEF	
COc1cccc2c1N1C(=O)C=C3OC[C@H]4O[C@@]45CN(C)CC[C@@]24C(=O)C[C@H]5[C@H]3[C@@H]14	2356413530	CJXJFPZVDOJEAR-KRKJQPFZSA-N	408.454	1.254	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@]3(O)C(=C)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12	2356588506	XDWMWDMIPCSQNB-UORWZHLUSA-N	418.442	1.372	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@H](C)CO)C(=O)[C@]12C	2356694678	BRVZONRXRINYIX-IJSAXESFSA-N	401.415	1.539	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(CO)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C=C(\C)COC(C)=O)[C@@H]12	238735246	KNPLDBVAZDMGMU-QWPFBLEGSA-N	418.442	1.542	30	1	HDEF	
C=C1[C@H]2C[C@@H]3O[C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]1OC(C)=O)[C@H]3[C@@]54C=O	2356416914	JXRIWSKKASMDPB-VYCULWLPSA-N	404.459	1.765	30	1	HDEF	
CC#CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1	84741890	DGLLKUNEXNPPKP-UHFFFAOYSA-N	407.492	1.890	30	1	HDEF	
CNC[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95732090	RMBUYXDJUXDIKM-GJYPPUQNSA-N	401.507	1.178	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	169290297	QGXSKKOWDFZPIV-NPXYHFAESA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	169290299	QGXSKKOWDFZPIV-BDVSPUEVSA-N	420.458	1.762	30	1	HDEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C=O)C[C@@H]1CCNC1=O	209372403	QYENXTYKACLCGO-KSZLIROESA-N	403.479	1.537	30	1	HDEF	
CC[C@H](C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@@H]3OC(=O)[C@@]1(C)[C@H]32	2356683402	UNFGCPCUYMXWDG-DDVNPQTCSA-N	420.458	1.803	30	1	HDEF	
COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)C[C@@H]2C(=O)NO)cc1	13818583	OOCSYABQMHKMLM-GOSISDBHSA-N	419.459	1.127	30	1	HDEF	
CC(=O)O[C@@H]1[C@@H](C)[C@](C)(CC[C@H]2CCOC2=O)[C@H]2C[C@@H]3C[C@]4(CO4)[C@]2([C@@H](O)O3)[C@H]1O	40950454	OEJINYZEVCGYAK-NUTXIKHPSA-N	424.490	1.161	30	1	HDEF	
CO[C@@H]1C2=C(C(=O)C3=C(C2=O)S(=O)(=O)CCN3)C(C)(C)[C@@H]2CC[C@@](C)(OC)[C@@H]12	205008300	ZTZWYSPNHVXCJT-IXXQWLRHSA-N	409.504	1.151	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C[C@H](OC(C)=O)C=C(C)C=C2OC(=O)C(CO)=C21	2356574064	LPPWEAUPTYGJCA-SOIKWTOOSA-N	406.431	1.627	30	1	HDEF	
N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccc[nH]c3=O)C2)cc1	13863872	ZWDOEVOQPCCHJN-SFHVURJKSA-N	402.458	1.496	30	1	HDEF	
CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1	95562096	KVZYKVBUDWHPDM-UHFFFAOYSA-N	415.523	1.555	30	1	HDEF	
COCCn1cc(-c2nn(CC3CCN(C(=O)CC#N)CC3)c3ncnc(N)c23)cn1	1857767266	KXTLBWKWOFYJCQ-UHFFFAOYSA-N	423.481	1.071	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1[C@H](OC(C)=O)[C@@H]3O[C@]3(C)[C@@H]12	2356451483	HLEALBHOIZPSHG-GGOSOISKSA-N	418.442	1.372	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2O[C@]23C[C@]2(O)OC(=O)C(C)=C2[C@H](OC(C)=O)[C@@]3(C)[C@H]1C	2356504404	PWJUIFHLEYIAEJ-LNOCFWOFSA-N	420.458	1.945	30	1	HDEF	
CC=C1C[C@@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356516492	ZOIAVVNLMDKOIV-PJUBBZNESA-N	407.463	1.580	30	1	HDEF	
CC(C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356586267	SKUDQVAPWPVZPH-MTWHYDOQSA-N	402.871	1.157	30	1	HDEF	
COc1ccc(S(=O)(=O)N(Cc2cnc(Cl)s2)[C@H](C)C(=O)NO)cc1	13440827	FLOIFCZDGSVABN-SECBINFHSA-N	405.885	1.890	30	1	HDEF	
CCOC(=S)/C=N\Cc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1	40791246	DRPKGNAZZMOSQF-MGRLLTKXSA-N	411.476	1.398	30	1	HDEF	
CCC[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2	95854504	PBIXTJZYRWTNDF-QXOCSCLMSA-N	403.523	1.376	30	1	HDEF	
CC[C@@H]1[C@@H]2[C@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@@]23O)O[C@@]12C=C(C)C(=O)O2	2356683964	IBSIXTBWRINYOT-WNJMKVSVSA-N	417.458	1.430	30	1	HDEF	
C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H](CCO)CCCC)cc1	2356414872	TYYDCWXIABCATP-OQKKPVTDSA-N	410.507	1.559	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(O)=CCO)CC(=C)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@@H]21	2356530871	LTWOMFGDBYVFDQ-QMROVXIMSA-N	404.415	1.514	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(COC(C)=O)[C@@H](CCC(C)(C)[C@H]1C=O)OC3=O	2356725600	QKDLQFSLLCQTOH-MCRDERIDSA-N	404.459	1.609	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)[C@H]1OC(C)=O	238779827	YKOIYJGATBCXHF-UMPNWFCISA-N	422.430	1.146	30	1	HDEF	
Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@@H](NCc3cccc(C#N)c3)[C@@H]2O)cc1	2356288199	YEURVEOCJWWXHP-AABGKKOBSA-N	401.488	1.063	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@@H]1SC(=NCc1ccco1)N2CC1CCCCC1	2356842516	MVGMSNBAERHBBX-RSJGLCBASA-N	407.536	1.729	30	1	HDEF	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]2[C@@H]1O	2356873943	YKHDLLLYHNQXPV-YCUVNJAFSA-N	413.584	1.736	30	1	HDEF	
COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1	103990268	BAWYWQXBLXAUTG-GOBJLOIFSA-N	423.469	1.844	30	3	HDEF	
C[C@@H](O)[C@H](N)/C(O)=N/S(=O)(=O)c1ccc2ccc(-c3cc(N)ncn3)cc2c1	95598008	SKSGONRDNZKNBF-QGHHPUGFSA-N	401.448	1.232	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@H](CO)CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238756475	WEANIFDONKKUQV-NKGGPFOLSA-N	408.447	1.215	30	1	HDEF	biogenic
C=C(C)C(=O)O[C@@H]1CC(=C)C(=O)CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356604670	CGRXLBAUHIVAEZ-HVSHLEFESA-N	404.415	1.726	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@@]2(O1)[C@]1(C)[C@H](O)CCC(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H](O)[C@@]2(C)O	2356608143	GIILMYMPOMMNMF-WDCBCXKUSA-N	410.507	1.520	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2	95898658	LYYREMJMDQKNES-WQCNXYOZSA-N	415.490	1.822	30	1	HDEF	
NC(=O)[C@H](Cc1ccc(O)cc1)NC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O	102931821	HUVMNNRKNIUGFB-JTQLQIEISA-N	402.790	1.319	30	1	HDEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cccnc21	587398374	FTZXLPQHPJPQFQ-JPYJTQIMSA-N	419.437	1.992	30	1	HDEF	
Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(N)(=O)=O	587896549	RQYRRVLXFFIIDP-UHFFFAOYSA-N	413.286	1.328	30	1	HDEF	
CO[C@H]1[C@@H](OC(=O)/C=C/[C@H]2O[C@@H]2C)CC[C@@]2(O)CO[C@@](C)([C@@H](O)CC=C(C)C)[C@H]12	1772605596	PYDIXUYHVOZYTI-PIPZUTLJSA-N	410.507	1.904	30	1	HDEF	
CC(=C[C@](C)(O)[C@@H](C)O)C=C(C)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	2356383014	VZEQENBPVTXTLV-UVQUFPMPSA-N	401.459	1.839	30	1	HDEF	
CC(=C[C@H](C)[C@H](O)[C@H](C)C(=O)O)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O	2356559538	JXBHTGKVYMFQBT-UUFZHILXSA-N	401.415	1.769	30	1	HDEF	
CC=CCCCCCCC=CC(=O)N[C@@H]1C[C@]2(O)C(=O)C=C[C@H](OC)[C@@H]2O[C@H]1O	2356826585	HYAAONWBPLQURA-CYOIZWBSSA-N	407.507	1.936	30	1	HDEF	
C=CCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	82205323	CUQAAIGZQWIKBS-KRWDZBQOSA-N	403.442	1.880	30	1	HDEF	
COCC1(COC)Oc2ccc(C#N)cc2[C@@H](N/C(=N\C#N)c2cccnc2)[C@@H]1O	95548356	MKENPPWKMXVMJU-MOPGFXCFSA-N	407.430	1.297	30	1	HDEF	
CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]2(O)C[C@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCC[C@]14O[C@]342	2356412327	NVEUGMGMNHXGNJ-XBACWQJPSA-N	405.491	1.610	30	1	HDEF	
COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(CCCCO)C=C2C1=O	13817324	XXIWCJHYACCRFZ-QFIPXVFZSA-N	417.458	1.586	30	3	HDEF	
O=C(CCCCN1C(=O)[C@H](CC(=O)NO)N=C(c2ccccc2)c2ccccc21)NO	1772584441	NCCBODSVEHDUGR-KRWDZBQOSA-N	424.457	1.810	30	1	HDEF	
N#Cc1cncc(N2CCC(C3=C4C(=NC(=O)[C@H](O)[C@@H]4C(F)(F)F)NN3)CC2)c1	1857553949	KBYRPOAKLSKEQK-UKRRQHHQSA-N	406.368	1.010	30	1	HDEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(Cl)(Cl)Cl	13863150	RSELNDABAZLYST-ZETCQYMHSA-N	420.658	1.948	30	1	HDEF	
O=C(NO)[C@H](CO)OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1	653712802	POYKTANVTHQRFM-QFIPXVFZSA-N	410.470	1.302	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(COC(C=CCO)=C2)C(=O)[C@@]1(C)O	2356405921	IJXINSBAHMLBBL-UTKZUKDTSA-N	402.399	1.415	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@]1(C)O[C@H]1C(=O)C=C(C)[C@H]2OC(C)=O	2356460086	JLBQEAAXUJNTIF-ZUMYOTAESA-N	418.442	1.971	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21	2356541784	NNKKUIWISOTKMG-CFTTWAEZSA-N	406.431	1.915	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(COC(C)=O)C[C@H](OC(=O)C(=CCO)CO)[C@@H]12	2356765809	QJWIYDRMCKAHEA-MTQWCTHYSA-N	418.442	1.137	30	1	HDEF	
C#CCn1c(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C	13826989	MJSUSVBRUNFWFR-CMDGGOBGSA-N	410.430	1.263	30	1	HDEF	
COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)c(OC)c1OC	36310877	ROILUYIDWRVROQ-AWEZNQCLSA-N	418.494	1.924	30	1	HDEF	
CN1CCN(c2ccc(-c3c(C#N)c(=N)n4[nH]c(=S)n(C)c4c3C#N)cc2)CC1	55665055	SALICYJNIGEIJY-UHFFFAOYSA-N	404.503	1.977	30	1	HDEF	
CC(=O)O[C@@H]1[C@H](Oc2ccc(CC#N)cc2)O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	85909129	CRZLVGUYFBECND-FXVNIEKYSA-N	405.403	1.671	30	1	HDEF	in-man
N#C[C@H](Cc1ccc(N2CCN(C3CC3)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219319706	KRGWGKDDVUPCTC-SUWCGCSTSA-N	411.525	1.801	30	1	HDEF	
C=C[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@H]2C[C@@H]1C(=COC)C(=O)CO	2356444130	LPPSQLSKPLHWFA-SGTQABJPSA-N	412.486	1.873	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@@H]1SC(=NCc1ccco1)N2Cc1ccc(F)cc1	2356814058	BXCYIMNIOXVSGT-RSJGLCBASA-N	419.478	1.488	30	1	HDEF	
CN1[C@@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)ccc2S1(=O)=O	13864475	ICVMQKWIUIJYIR-DLBZAZTESA-N	406.891	1.812	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	238778673	HHADEQZTJCWSAJ-HLOOUXNUSA-N	420.458	1.527	30	1	HDEF	
COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C#N)cc3)N21	61944667	YQCGBONUJDKAMB-IGMJJTELSA-N	412.471	1.008	30	3	HDEF	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1cccc(C(F)(F)F)c1	1674745	QKKYQWXGWLBFOR-UHFFFAOYSA-N	405.416	1.464	30	1	HDEF	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(/C=C3\NC(=O)NC3=O)cc2)cc1	31871272	DAUAXAKXSKTQFO-WJEOPBEZSA-N	400.416	1.188	30	1	HDEF	
C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]21	34148889	OSKSRZJTOIVWJT-NPOGLSCWSA-N	416.518	1.858	30	1	HDEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	82235200	GAYZNARCACGFFH-APWZRJJASA-N	414.506	1.253	30	1	HDEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O	82236041	NSYGDKSCDCMVDB-GOSISDBHSA-N	414.506	1.173	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cc(C#N)ccc3OC[C@H]1O2	95898560	QGQQBUILFZGYME-BXIUTXANSA-N	415.490	1.822	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(COC(C)=O)CC/C=C(\C)[C@@H](O)C/C=C(\C)[C@H]2O	139467874	SBTZVNIBVMVSSU-FZQNJNHXSA-N	406.475	1.973	30	1	HDEF	
CC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@H](O)[C@H]2[C@@]1(C)CO	2356534838	JXTGVDBHDXFAJS-ORGZWQDUSA-N	412.523	1.507	30	1	HDEF	
N#Cc1nc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2nc1C#N	586943209	YNNSRXZHGDEDPX-UHFFFAOYSA-N	422.257	1.924	30	1	HDEF	
CC(C=C[C@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=CC(=O)OC(C)(CC(=O)O)CC(=O)O	2356474717	CGWYBLKDTBVKHM-CTNGQTDRSA-N	424.446	1.389	30	1	HDEF	
COCCNC(=O)COc1ccc(C)cc1C(=O)c1cc(C#N)c(=O)n(C2CC2)c1	6566715	DDKQOSFJCBHMJL-UHFFFAOYSA-N	409.442	1.736	30	3	HDEF	
CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC)[C@@H](O)[C@H]3O)c2n1	13472026	NNYFHBDEEQGDOH-BGIGGGFGSA-N	405.524	1.713	30	1	HDEF	
OC[C@@H](O)[C@H](O)[C@@H](O)COC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	43663997	XGYBQJZHEADNIN-QPBMGCEESA-N	410.229	1.102	30	1	HDEF	
C#Cc1ccc(Nc2c(C(=O)NOC[C@H](O)CO)c3c(n2C)C(=O)CCC3)c(F)c1	84615775	XDELWCVTFJFXQO-CYBMUJFWSA-N	415.421	1.423	30	1	HDEF	
CN(C)S(=O)(=O)n1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587896558	LJMIAUFJVTYUQZ-UHFFFAOYSA-N	415.302	1.555	30	1	HDEF	
C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(COC(=O)[C@@]3(C2)[C@@H]1O)[C@@H](CO)C(C)(C)CC[C@H]4OC(C)=O	2356523930	KHLHJVGCDLVING-JGMYJUFCSA-N	408.491	1.194	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC=C(COC(C)=O)C[C@H](OC(=O)[C@@](C)(O)CO)[C@H]12	2356709388	BMBQOZRXHDZFFO-AVDSOWMKSA-N	408.447	1.215	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@H](O)[C@@]3(O)OC2	2356729893	QJZVMTCAPKYCHJ-OLAZLPBISA-N	420.502	1.337	30	1	HDEF	
C[C@@H]1c2[nH]c(=O)c(C[S@](C)=O)nc2C2=C(CCC2=O)[C@]12C(=O)N(C)c1ccccc12	39144105	CHBPKOUSULUSHV-IZPKKODYSA-N	423.494	1.796	30	1	HDEF	biogenic
COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(C)=O)C[C@H]34)cc2)cc1	95871557	DYWPORCZNYIPII-AKFKNWHVSA-N	404.466	1.612	30	1	HDEF	
N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CCN23)cc1	96940506	LOUWZMFQXCRJES-TXVWBRJLSA-N	405.429	1.989	30	1	HDEF	
CNC[C@H](Nc1ncnc2c1=C[C@@H](c1ccc(C#N)cc1)CC=2C(N)=O)c1ccccc1	167078807	SKNOUMVTNJSHIO-UGKGYDQZSA-N	424.508	1.325	30	1	HDEF	
C=C1[C@H](O)[C@H]2[C@@H](CC[C@]3(COC(C)=O)O[C@H]3[C@H](OC(C)=O)[C@@H]1OC(C)=O)C2(C)C	238734871	JSIKPTZSUFAQIO-KDQGOHMRSA-N	410.463	1.534	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(COC(/C=C/C(=O)O)=C2)C(=O)[C@]1(C)O	1772590459	JIHUSDLTKANHNQ-LMAONABESA-N	416.382	1.507	30	1	HDEF	
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/CO)CO)[C@@H]12	13323909	XYPJAWWDSQFSQA-CTFXLQMFSA-N	420.458	1.525	30	1	HDEF	
CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1	13918552	IRSOCWQJNYLTDD-SFHVURJKSA-N	405.543	1.471	30	1	HDEF	in-vivo
C[C@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1	95875009	XLQHVCDYKWBXSI-PVERMEFCSA-N	419.525	1.879	30	1	HDEF	
CCOC(=O)c1cn([C@H]2COC3=C(Br)C(=O)C(=O)c4cccc2c43)nn1	96934591	RAGHFKSXKZLPOG-NSHDSACASA-N	418.203	1.903	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(C[C@@H](C)O)=CC2=CC(=O)[C@@]1(C)O	474609864	WKBBEOYRGCTFKF-IDFOOZDJSA-N	404.415	1.493	30	1	HDEF	
CCOc1cccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)c1	1857636843	MMIMORBOAOCHNQ-KRWDZBQOSA-N	404.471	1.444	30	1	HDEF	
C=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@@H]3OC(=O)[C@]1(C)[C@@H]32	2356441284	MWNQLKJLBDPAKN-RGEJHNIBSA-N	404.415	1.333	30	1	HDEF	
CC(=O)O[C@@H]1C[C@H](C)[C@]2(C)C[C@H](C3=CC(=O)OC3)O[C@@H]3CC(=O)[C@]4(CO4)[C@@]1(C)[C@H]32	2356468629	KGKAZCQJULPZCQ-OFNJNXGUSA-N	404.459	1.969	30	1	HDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/N=C\NC)cccc3nc2-1	3946586	XJLYYURWRMAJNS-QFIPXVFZSA-N	404.426	1.959	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](O)[C@]2(C)OC[C@H](C)[C@H]3C(=O)C=C(C)[C@H]4[C@H](C[C@@]1(C)O)O[C@H]2[C@H]43	34769084	HGCHDTMKJFVBHB-GFLKERTHSA-N	408.491	1.394	30	1	HDEF	
C[C@H](CO)/N=C(\N)c1c(Nc2ccc(I)cc2)s[nH]c1=O	34802629	ULUPRYPWLPNUPU-SSDOTTSWSA-N	418.260	1.871	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)C(=O)CCC(C)(C)[C@@H]3[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)O1	40718874	KYKQKZPVGFJUKT-PMRACLFGSA-N	408.491	1.728	30	1	HDEF	
N#Cc1ccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)N2CCCC2)cc1	82158532	NDTUOISQFSVONL-QGZVFWFLSA-N	404.474	1.953	30	1	HDEF	
O=C1CNCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2	103302835	ONOILFOKUNXXDQ-AWEZNQCLSA-N	413.268	1.732	30	1	HDEF	
O=C1C(C2=N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)=C(O)c2ccccc21	169301250	OUOKVJSVEGTKTA-JJRVBVJISA-N	402.362	1.866	30	1	HDEF	
COc1ccc2c(c1)NC(=O)[C@@]21C2=C(N=C3N=NNN31)c1ccccc1C(=O)C2=O	1857573210	QRBYZDGJSPMOQI-FQEVSTJZSA-N	400.354	1.576	30	1	HDEF	
C=C[C@]1(COC(C)=O)C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)COC(C)=O	2356574858	QETMYTMLGOYCEH-ZFORQUDYSA-N	406.431	1.891	30	1	HDEF	
C=C1[C@H]2C[C@@H]3O[C@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]1O	2356703030	JGHRVXZPUCLANB-DTROZZBYSA-N	418.442	1.230	30	1	HDEF	
CCS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC(C)C)cc1)[C@@H]2CO	95794992	MHQXSJVOHFTYKR-SVFBPWRDSA-N	404.532	1.405	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@@]2(O)[C@@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	103952520	OHCQJHSOBUTRHG-UFXWFUJLSA-N	410.507	1.520	30	1	HDEF	
C#CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54	1772622679	RETKEJUHMKGUFW-FFQJLOJNSA-N	401.466	1.708	30	1	HDEF	
CO[C@@H]1[C@H](C)O[C@@H]2Oc3c(cc(C=NO)nc3-c3ccccn3)O[C@]2(OC)[C@@H]1O	2356700646	DFSOBOMFQVOJDJ-NHXCRNQVSA-N	403.391	1.186	30	1	HDEF	
N#C[C@@H]1CCCN1C(=O)[C@H]1CC=C[C@@H]2CN(NC(=O)OCc3ccccc3)C(=O)[C@H]21	653873778	HUMGWQCSLZQYOI-YDZRNGNQSA-N	408.458	1.993	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@H]1CC2=C(COC(CCC(=O)O)=C2)C(=O)[C@@]1(C)O	2356654327	QWCDUMBXCJTJDP-KKSFZXQISA-N	418.398	1.731	30	1	HDEF	
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C/[C@H]3OC(=O)[C@@]1(C)[C@H]23	169360661	UNFGCPCUYMXWDG-UCCCCKJMSA-N	420.458	1.803	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@@]1(C)O[C@H]1C(=O)C=C(C)[C@H]2OC(C)=O	2356460085	JLBQEAAXUJNTIF-XFDVGANFSA-N	418.442	1.971	30	1	HDEF	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95709330	JWDORKHJPNTCEI-BXWFABGCSA-N	410.536	1.015	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@H](OC(C)=O)C/C=C(/C)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	100267453	CGIBKCUDPWLIEI-OQUMVJPGSA-N	420.458	1.525	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc4ncccc4c3[nH]2)cc1	586939593	AWBLPFVSUXFUID-UHFFFAOYSA-N	420.454	1.577	30	1	HDEF	
C#CCCCO[C@@]12C[C@@H]3[C@@H](NC(=O)c4ccc(Br)n43)[C@@H]1NC(=O)N2C	653746618	GZXMJQNQIVYAFK-CVGURMSBSA-N	407.268	1.457	30	1	HDEF	
C=C(CO)C(=O)O[C@@H]1C[C@H](C)[C@@]2(O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2	2356470094	NGTWBDRDYZFHJM-ULZAQHQUSA-N	422.430	1.045	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)C[C@@H]1O2	95898576	OISGRMDYSXSLAB-UQOODKLHSA-N	415.490	1.822	30	1	HDEF	
CC1=C[C@@H](O)[C@@H]2/C=C/CC[C@H]3O[C@@]3(C)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]13	100066241	ZVOOXIHXOLLLNG-GUCULXTDSA-N	403.519	1.898	30	1	HDEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(O)nc(O)nc3[nH]2)cc1	586957542	ANVLZPZRTOGEJH-UHFFFAOYSA-N	424.435	1.011	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@@]3(C)[C@@H](O)CC=C(C)C(N)=O)C1=O	2356412885	GBBLKHXBUPVKJV-WJFWATLMSA-N	415.442	1.913	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@]3(CCC=C(C(=O)OC)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H]12)CO3	2356573571	SNTDNZRVQKXHKU-OVRZCMNMSA-N	406.431	1.375	30	1	HDEF	
CN(C)S(=O)(=O)c1cccc(NC(=S)NN/C=C2\C=CC(=O)C(O)=C2O)c1	13123083	SGGCYRQAJVYVIJ-MDZDMXLPSA-N	410.477	1.078	30	3	HDEF	
CS(=O)(=O)/N=C/N[C@@H](CSCc1ccccc1OC(F)F)C(=O)NCC#N	82065750	BWWPCCIFIHKUHJ-LBPRGKRZSA-N	420.463	1.107	30	1	HDEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1	95662279	SUPMNDPPMMPPBV-FBLLAGFSSA-N	417.509	1.829	30	1	HDEF	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@H]23)cc1	95662915	SUPMNDPPMMPPBV-TZBSWOFLSA-N	417.509	1.829	30	1	HDEF	
C[C@@H](O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@H]23)cc1	95875013	XLQHVCDYKWBXSI-RKNIQEAPSA-N	419.525	1.879	30	1	HDEF	
C[C@@H]1CN(C(=O)OC2COC2)CCN1c1ncc(OCc2ccncc2C#N)cn1	169322380	JMXBXZHTVIADJO-CQSZACIVSA-N	410.434	1.368	30	1	HDEF	
C#CCCCO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	195346537	OSKSRZJTOIVWJT-QCILGQCGSA-N	416.518	1.858	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	253966774	OHCQJHSOBUTRHG-PVNATCNWSA-N	410.507	1.520	30	1	HDEF	
CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@H](O3)[C@](C)(O)C[C@@H]2OC(=O)[C@@]2(C)CO2)OC1=O	2356432026	NNFGXXPKKNSTHK-OLMFILLTSA-N	422.430	1.080	30	1	HDEF	
COc1ccc(C=Nn2cncn2)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356727333	FCNNSAUPYIKLLZ-MSOLQXFVSA-N	404.474	1.950	30	1	HDEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C	95715210	ZWVQEPOLYSDTGJ-MDZRGWNJSA-N	424.563	1.139	30	1	HDEF	
CC(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4cnccn4)CC(=O)N3[C@H]2CO)cc1	95866776	FVXAHLQUXZBXGS-FUPPJEDESA-N	418.497	1.686	30	1	HDEF	
C=C[C@](C)(O)CCC=C(C)COC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356394919	IYXSYVCBCIIIKA-VTJFTLGMSA-N	424.490	1.259	30	1	HDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	2356640294	VRDLGTLMAZPOMK-GCMRSIFDSA-N	404.503	1.754	30	1	HDEF	
CN(C)CC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1C#N	95897762	LVEXNZNIAIQEFZ-XJUOHMSHSA-N	420.513	1.796	30	1	HDEF	
C=C(C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](O)COC(C)=O	137591634	CWWRPXCOCWBKLA-PLKWOZBYSA-N	420.458	1.525	30	1	HDEF	
C=CC[C@@H](O)[C@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	169333959	JSWHBVQUNCYCQO-DWZIXPGHSA-N	401.459	1.836	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(=O)[C@H](C)[C@H](C)O)C[C@@H](OC(C)=O)[C@H]12	2356748060	QBXHZJQRALHGNV-UMFZPZCISA-N	422.474	1.605	30	1	HDEF	
COc1ccc(N2NC(=O)N[C@]3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1	40379418	WSGPGBRUDKIIGH-FQEVSTJZSA-N	422.422	1.470	30	1	HDEF	
N#C[C@@H](Cc1ccc2c(c1)c(=O)[nH]c1ccc(N)cc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219325423	VIGJRKVBPIHCQW-FAIQAVJNSA-N	401.470	1.955	30	1	HDEF	
CC(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)[C@H](O)[C@@]3(C[C@@H]3C)C2=O)[C@@]2(C)CC(=O)C(C)=C(C)[C@H]12	238739965	USCKUXUXQDJZGI-IIHXGUGSSA-N	402.443	1.060	30	1	HDEF	
Cc1c([C@]2(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c(C#N)c2n1CCC2	963209351	WBDPNYUPVMLZES-PNLZDCPESA-N	404.474	1.359	30	1	HDEF	
C[C@@]12[C@H](C3=CC(=O)OC3)CC[C@@]1(O)[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C=O)[C@H]1C[C@H]2O	2356504003	BRJDKRTYDQZTAY-WIIODWGLSA-N	404.503	1.754	30	1	HDEF	
COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3cccc4ccccc34)S[C@@H]12	2356835931	KVOKEHWDMUYSQI-RFZNHBKKSA-N	415.515	1.405	30	1	HDEF	
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1	13808273	SESYXDSEOCRODR-UHFFFAOYSA-N	422.419	1.250	30	1	HDEF	
C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2ccc(C3CCNCC3)cc2C1=O	27522268	UHQGDHOOBIOWCZ-LJQANCHMSA-N	411.502	1.223	30	1	HDEF	
CNCCNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	103524877	USBQJLWHZKRGGI-VRBKFZFXSA-N	416.522	1.087	30	1	HDEF	biogenic,in-vitro
Cc1cc(C#N)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1	167222403	PNPFQZBTMZOMJV-GASCZTMLSA-N	418.436	1.585	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(=O)C(C)=CC)[C@@H](OC(C)=O)[C@@H]12	2356721071	SQSXFUQNHWCTLO-JIQYFBHHSA-N	420.458	1.810	30	1	HDEF	
Cn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)C(NC12CC4CC(CC(C4)C1)C2)=CC3=O	102245855	GWUZNJGFZMAEFF-UHFFFAOYSA-N	420.469	1.454	30	1	HDEF	
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(C2COC2)C3=O)C[C@H]1C	143440933	ITJCNBXOVGQPSD-PIXIMPLDSA-N	408.502	1.933	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	257481424	MEJPFLKDAHVOFR-MWOMHIMRSA-N	408.447	1.167	30	1	HDEF	endogenous,in-man
CN1CC[C@H]2CN(c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)C[C@H]21	261113458	IJCSTYFRTDTKAN-LLGGUXEOSA-N	411.525	1.657	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356449207	FGHHYGLRTWXEOP-YRICHAABSA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@H](O)C3=C(C)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12	2356461070	UWYJPRJAPVFDDT-JMNVAZKGSA-N	418.442	1.372	30	1	HDEF	
C=C(C)[C@H](CC(=O)OC)C1=C[C@@H]2C(=O)O[C@@H]3C[C@](C)(O)[C@H]([C@H]23)[C@@]12CC(=O)C[C@H]2O	2356585505	RTCUGKLGJQJCEB-ZPDKVYMQSA-N	404.459	1.321	30	1	HDEF	
O=C(CCc1cccnc1)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40764400	IXCBRJANOPQSNS-QZTJIDSGSA-N	415.515	1.631	30	1	HDEF	
CCCN(C)C[C@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95710705	MYQHHELRUSFZCD-DBXWQHBBSA-N	416.566	1.557	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)[C@@]3(OCC)C[C@H](O)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356549646	CQMHDUOGTKOQML-FBMKYNQRSA-N	424.490	1.637	30	1	HDEF	
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)[C@H](O)[C@H](O)[C@H]2C	2356619125	UBJIPEORQUJGGG-HXPLDIOQSA-N	421.490	1.144	30	1	HDEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C/C(C)=C\CC(=O)[C@](C)(O)[C@@H]1OC(C)=O	33988195	FCYRUIVZYHKCPI-DKBBEFOWSA-N	406.431	1.564	30	1	HDEF	biogenic,in-vitro
CCO[C@@H]1C[C@H]2[C@H](OC(=O)c3ccc(O)c(OC)c3)[C@@H]3O[C@]3(CO)[C@H]2[C@H](OCC)O1	35032729	YHNVNIVDFFAESM-ZEMCUPPBSA-N	424.446	1.448	30	1	HDEF	
COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(C)nn2c1/C=N\N=C(N)N	73129288	DXRNLURMSWHDFV-FXBPXSCXSA-N	404.412	1.299	30	1	HDEF	
Cn1cncc1C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	143116120	JZZYQXJKGTXYCE-LJQANCHMSA-N	418.453	1.394	30	1	HDEF	
O=C(Nc1ccc(CN2CCCC2)cc1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	207069631	NDYNEXCTYKMDQX-HOTGVXAUSA-N	424.479	1.224	30	1	HDEF	
N#Cc1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc1	299819394	CIRCHGJFJHFNTN-CIAFOILYSA-N	412.475	1.102	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(C)=O)C[C@H](OC(=O)C(=CCO)CO)[C@H]12	2356419870	HUECRIVMVDCTHS-HSALFYBXSA-N	420.458	1.527	30	1	HDEF	
Cc1ccc(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)cc1	28380482	VXZXTODNXJFRKF-UYAOXDASSA-N	421.471	1.373	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H]([C@@H](OC(=O)[C@H](C)CC)C[C@H]1OC(C)=O)[C@H](C)[C@H]2O	238741510	WZXOOHRYBWQIBX-ZGWYANJFSA-N	424.490	1.372	30	1	HDEF	
C=CC(C)(C)c1[nH]c2ccc(C[C@H](O)C(C)(C)O)cc2c1/C=c1\nc(O)c(=C)nc1O	377853428	XRXRJPUJKHKSBM-OVCORXIESA-N	423.513	1.746	30	1	HDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C(Br)C(=O)NC1=O	587890659	PXEYKUQJWPGKPY-UHFFFAOYSA-N	416.058	1.961	30	1	HDEF	
Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H]3C[C@H]2CN3)c2ccc(C#N)cc2)cc1	1772625555	WWZDXUABJQKCRX-HKUYNNGSSA-N	410.499	1.635	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C=C(COC(C)=O)[C@@H]21	2356482143	GTYQNTOYAREYPG-WCBHIPQGSA-N	406.431	1.867	30	1	HDEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O	12502268	CNILVMARPONFBX-WBAXXEDZSA-N	400.500	1.844	30	1	HDEF	
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@@H]2OC2(C)C)[C@@H](C[C@@H](O)C(C)(C)O)C1=O	15104253	ZBRPCUWVJNPMIY-PPCJFCATSA-N	412.479	1.002	30	1	HDEF	endogenous,in-man
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C	95715200	ZWVQEPOLYSDTGJ-BXWFABGCSA-N	424.563	1.139	30	1	HDEF	
Cc1c(O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c1O/C(=C\c1ccc(O)cc1)C2=O	238784398	QAHBZNNBXKMITG-BOLXMXOLSA-N	414.410	1.523	30	1	HDEF	
Cn1nc(-c2nn([C@@H]3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cc1C(C)(C)O	1857618499	OKVLLXMYIJJTQN-GFCCVEGCSA-N	423.481	1.114	30	1	HDEF	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	2356665111	UBNPPKCODLQETN-ODMFFABWSA-N	418.486	1.531	30	1	HDEF	
CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCC#N)c3n2)CC1	4238991	SISBLAFYRINPLK-UHFFFAOYSA-N	411.416	1.797	30	1	HDEF	
C=CC[C@@H]1C=C[C@@H](O/N=C\C[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)[C@@H](CO)O1	8035657	DFAJNIRHBRNCAO-VVTGKFJGSA-N	423.462	1.458	30	1	HDEF	
O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1	13441636	GIGWICZCQGBJDH-CRAIPNDOSA-N	406.460	1.285	30	1	HDEF	
CNC(=O)OCc1c2c(n3c1[C@@H](OC(C)=O)CC3)C(=O)C=C(N1CCCC1)C2=O	28002234	CCNKTMXLKOSDPE-HNNXBMFYSA-N	401.419	1.711	30	1	HDEF	
Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)N(C)C)cc2)cc1	29127791	MDYILYKXSLZVLM-KRWDZBQOSA-N	409.464	1.266	30	1	HDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@@H]1CO	95897572	JGASAQCRFHELFK-FUPPJEDESA-N	420.513	1.796	30	1	HDEF	
CC1(C)CC(=O)C(/C=N/CCN2CCN(CCCCS(=O)(=O)O)CC2)=C(O)C1	101627348	ZDPUFBMKCZFARF-HMMYKYKNSA-N	415.556	1.544	30	1	HDEF	
C=CCOc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1	116099197	CJYCIADEIAPASR-OAHLLOKOSA-N	423.491	1.146	30	1	HDEF	
C#CCCCO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC[C@@H]12	169356335	JSVOXPWUQZGBSV-QDGUGKMPSA-N	424.497	1.726	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@H]12	299844239	UZTYOOVAPGOQDZ-VQYQYZLESA-N	420.458	1.762	30	1	HDEF	
CCOC(=O)CN(C)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2)nc1	653799457	WMCCSAWBCFBOHM-DJKKODMXSA-N	408.436	1.122	30	1	HDEF	
C=CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@@H](CO)O1	61895798	OXPCAMLRQRVCSX-MAUKXSAKSA-N	424.461	1.545	30	3	HDEF	
C=C[C@@]1(C)C[C@H](O)[C@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	27554353	VEIWENYQIDHOIY-SMGBYZLYSA-N	412.523	1.312	30	1	HDEF	
C=C/C1=C/[C@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	34167648	LIEIOJNANXUNDT-DMPKAMGDSA-N	405.447	1.356	30	1	HDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1\C(=O)CO[C@H]1S(=O)(=O)O	95099191	DNJFCJNUKHDRQQ-SEGNJPNYSA-N	414.520	1.858	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	169293278	UZTYOOVAPGOQDZ-AOIPOHQESA-N	420.458	1.762	30	1	HDEF	
C=C(CCC=C(C)C)CCO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356447635	YRYNFWXCIFYHLE-UJMXGEILSA-N	400.468	1.637	30	1	HDEF	
N#Cc1c(N)[n+]([O-])c2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)cc2[n+]1[O-]	102060906	PVVHKSSABYBCIX-QPJJXVBHSA-N	416.485	1.391	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@@H]2CC[C@@H](O)[C@@]31CO1	169290676	XUTVYBGHJNBZLU-AZSDZHCDSA-N	420.458	1.744	30	1	HDEF	
C=C(C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@H]21)[C@H](O)COC(C)=O	2356535976	CWWRPXCOCWBKLA-ZRNYENFQSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(COC(C)=O)[C@@H](CC3=O)OCC(C)(C)[C@H]1CO	2356759576	BWNXMEUIPMXUNC-APCSOMRQSA-N	406.475	1.055	30	1	HDEF	
CO/N=C(\C(=O)NC[P@@](=O)(O)Oc1ccc(C#N)c(F)c1)c1cnc(N)s1	72175605	JBGPDTXUSIZENA-NDENLUEZSA-N	413.327	1.425	30	1	HDEF	
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1[C@@H](N1CCOCC1)CO2	205787401	NQFZEARUPTVCJV-HNNXBMFYSA-N	413.499	1.797	30	1	HDEF	
CCCCCCCCCCCCCCNS(=O)(=O)N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	473086074	GTSTUVVRAOCGJK-YRXWBPOGSA-N	424.604	1.551	30	1	HDEF	
Cc1cc(F)c2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc2c1	586940392	ORFZSLFDDCYNQC-UHFFFAOYSA-N	401.423	1.477	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@]12O	2356496819	OZRDSBAJYKLXCX-IXDLPNNQSA-N	420.458	1.906	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](OC(C)=O)[C@@]12O	2356609813	NPDAYTXAUCFFTR-UOWGCLHESA-N	420.458	1.906	30	1	HDEF	
CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCn3cc(C4CC4)nn3)nn2)O1	169353717	PIFAMBZZSXRRLF-UXHICEINSA-N	400.483	1.903	30	1	HDEF	
CC(=O)OC[C@@]12[C@@H](O)C[C@]3(C)O[C@]4(c5ccoc5)C[C@]3(C)[C@]1(CCC(=O)[C@]21CO1)O4	238745837	YJFASSMQGOHSIM-CXIPVQCASA-N	418.442	1.833	30	1	HDEF	
COC[C@H](C)Oc1cc(C#CCN=c2nccc[nH]2)cc(C(=O)N=c2ccn(C)[nH]2)c1	473128062	YFHUDPHDVNLSSZ-INIZCTEOSA-N	420.473	1.184	30	1	HDEF	
CCCCNC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2ccccc12	27898881	NRUOQECZKQTCDY-KRWDZBQOSA-N	419.551	1.457	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]([C@H](OC(C)=O)[C@@H]12)[C@]1(CC[C@H]3OC(=O)[C@]2(C)O[C@@H]2C)CO1	2356377528	CMZLEIIWKXKLMG-WTPJRMSYSA-N	420.458	1.694	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CC[C@@H]3O[C@]3(COC(=O)C=C(C)C)[C@H](O)C[C@H]12	2356632245	IIXZMAXINFNCGN-FHRFECMSSA-N	420.458	1.766	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@@]2(O)[C@@](C)(O1)[C@@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@]12C	11678628	OHCQJHSOBUTRHG-YPZHKEOESA-N	410.507	1.520	30	1	HDEF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@H]2CC[C@@H]1[C@H]3O	1857576383	OKAHNPVYDMMABJ-WFXORSACSA-N	404.459	1.609	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(=O)C(C)=CC)[C@@]1(C)C(=O)C[C@@H](O)[C@H]1[C@H]2C	2356447559	WDISZEOAIVKJTA-MZHDXZRYSA-N	420.458	1.500	30	1	HDEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@H]1SC(=NCc1ccco1)N2Cc1ccc(F)cc1	2356814059	BXCYIMNIOXVSGT-WKULXVSPSA-N	419.478	1.488	30	1	HDEF	
CC#CCOc1ccc(S(=O)(=O)C[C@@]2(C(=O)NO)CCCN(C(=O)OC)C2)cc1	28951462	RZISBFWRHNXABZ-LJQANCHMSA-N	424.475	1.216	30	1	HDEF	
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3cncnc3)n2)cc1	38151273	ZOXNMYQEZBOPPT-UHFFFAOYSA-N	408.443	1.326	30	1	HDEF	
CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1	40412481	KSJSGRZPRKRREP-JTQLQIEISA-N	415.423	1.973	30	1	HDEF	
C=CCOC(=O)N1c2ccc(O)cc2[C@@]23O[C@]24[C@@H](C)CC(=O)[C@@]3(O)C#C/C=C/C#C[C@H]14	105521984	UAAMEOYPINWBRY-SVCMWSIUSA-N	417.417	1.784	30	1	HDEF	
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S@@](C)=O)cc1	169311058	UPRPVIHHGCLFKU-RKOGDMNLSA-N	418.544	1.304	30	1	HDEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Cl)cc(F)c3[nH]2)cc1	586940439	RFHHHVPJMKJPBH-UHFFFAOYSA-N	421.841	1.822	30	1	HDEF	
CC(C)ON([C@H](CCN)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1	28131536	ODABXNMRQKCARG-GOSISDBHSA-N	407.492	1.907	30	1	HDEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	95797780	DXYARNFQKKINBF-XPNTWCBSSA-N	408.498	1.372	30	1	HDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1CC=C1C(=O)CO[C@@H]1S(=O)(=O)O	2356329974	DNJFCJNUKHDRQQ-BWAKRKKZSA-N	414.520	1.858	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@@H]21	2356464815	CYHCRTITWHTHSY-SIUYQDCVSA-N	418.442	1.566	30	1	HDEF	
CC(C=C[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=CC(=O)OC(C)(CC(=O)O)CC(=O)O	2356474720	CGWYBLKDTBVKHM-TZIWHRDSSA-N	424.446	1.389	30	1	HDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)[C@@H]1CO	95897573	JGASAQCRFHELFK-GIWBLDEGSA-N	420.513	1.796	30	1	HDEF	
COC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2Cl)CN1c1cncc(C#N)n1	96172346	DGEDGOBOKZZFOB-JSGCOSHPSA-N	406.851	1.596	30	1	HDEF	
C=C(C)[C@H]1C[C@H]2O[C@@](O)(/C(C)=C/C(=O)/C=C(\C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O	169310775	HMJCTYOUGGYKMA-IPQYBBDNSA-N	418.442	1.516	30	1	HDEF	
COc1ccc(/C=N\NC(N)=S)cc1OCc1cn(CC(=O)c2ccccc2)nn1	1857629151	DXMYNNQMXPTZEW-YVNNLAQVSA-N	424.486	1.916	30	1	HDEF	
C=C[C@](C)(CCC=C(C)CCC=C(C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356555143	KHCKIJOBWGIPFP-YNJLUXMJSA-N	414.495	1.285	30	1	HDEF	
COc1cc2c(c(OC)c1OC)[C@]13C=CO[C@@]1(OC)C(=O)C=C3[C@@H](NC(C)=O)CC2	5160499	FFDCJEBRJMKLSJ-ARBPTSGCSA-N	415.442	1.797	30	1	HDEF	biogenic
CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	95898540	HLSMAPUQSFTYPM-OPNNQBFTSA-N	415.490	1.822	30	1	HDEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1[C@H]2COC(C=CCO)=CC2=CC(=O)[C@@]1(C)O	2356408595	KKSKNERURMTALE-NYSBEXSLSA-N	402.399	1.271	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H]2O[C@]23C[C@]2(O)OC(=O)C(C)=C2[C@H](OC(=O)C(C)C)[C@]3(C)[C@H]1C	2356563406	ARUFRASKALWZFE-PYDHKWJBSA-N	408.447	1.635	30	1	HDEF	
COc1ccc(CCNC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC	36310898	HDAROEOKOYDDTM-KRWDZBQOSA-N	416.522	1.635	30	1	HDEF	
C=CCN1C(=O)[C@H]2[C@H](C(=O)NC3CCCC3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	195358193	XANIKYZLQSODCB-QDVUDXHZSA-N	413.518	1.441	30	1	HDEF	
C=CC[C@@H](O)[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	195386033	JSWHBVQUNCYCQO-BAKNMELASA-N	401.459	1.836	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(CC[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@]3(C)C[C@H](O)[C@@H]12)CO4	238756053	XEBIHJVLTHUZQM-CLAHRCANSA-N	420.458	1.455	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC=C(COC(C)=O)C[C@H](OC(=O)[C@@](C)(O)CO)[C@@H]12	2356709391	BMBQOZRXHDZFFO-NEWQXWLQSA-N	408.447	1.215	30	1	HDEF	
N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCOCC2)c1=O	49036684	NRHWNGMXSFQBPR-UHFFFAOYSA-N	409.368	1.007	30	1	HDEF	
CCCOc1c2c(cc3oc([C@H](O)CCN=C(N)N)cc(=O)c13)O[C@H](C(C)(C)O)C2	85594487	ARIAUDVYXMFTJF-PXAZEXFGSA-N	419.478	1.353	30	1	HDEF	biogenic,in-vitro
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2C[C@H]3OC	504815495	ZQIGHWRHTAZXRJ-ACONMWRUSA-N	418.486	1.809	30	1	HDEF	biogenic
CC=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@@H]3OC(=O)[C@@]1(C)[C@H]32	2356502012	UFJYTRFGWIFIBR-ZJSIHAKPSA-N	418.442	1.723	30	1	HDEF	
O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCNCC1	72110354	SYYRIPAKWJBIOW-UHFFFAOYSA-N	420.443	1.609	30	1	HDEF	
C=C(C)[C@@H]1CC[C@H](C(=O)OC)[C@H](O)C(=O)C[C@@](C)(O)Cc2cc(C(=O)OC)c(o2)C1	2356534219	YRXOAIMFDGABGW-LSXYAIFWSA-N	422.474	1.998	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@@H](C)[C@@]34C[C@@](O)(C=O)C(C(=O)O)=C3C[C@H]2[C@]42CC=CN1C2	2356557398	MXSUZXOMRKGUKZ-HIQPNHAWSA-N	409.486	1.162	30	1	HDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(COC(C)=O)=C\[C@H]2OC(=O)C(=C)[C@@H]12	15159062	GRGYCRXMZZXLJL-VXLGZYFVSA-N	402.399	1.707	30	1	HDEF	
C=C(CN(CC(=C)S(C)(=O)=O)[C@H]1C[C@@H](C(C)(C)C)CC[C@@H]1O)S(C)(=O)=O	29342476	DCUZXHTUJCEBLQ-ULQDDVLXSA-N	407.598	1.981	30	1	HDEF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N/C(N)=N/CC(F)(F)F)[C@H]1NC(C)=O	169311073	IEYGWXZNLSZOHY-BFHYXJOUSA-N	408.421	1.315	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(=O)CC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	253644111	FOHALDKUFXQGDM-YEGVDSQXSA-N	410.507	1.520	30	1	HDEF	
CS(=O)(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C#N)n1	587896954	YGVKEDFIVZXPNY-UHFFFAOYSA-N	423.281	1.769	30	1	HDEF	
O=C(NO)[C@@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)O1	653825416	QVUIOMYYJBWMPV-NRFANRHFSA-N	421.453	1.749	30	1	HDEF	
COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@H](O)CC=C(CO)CO)C1=O	6031902	BELRYDYMOWPKNR-LKJSKEAUSA-N	418.442	1.392	30	1	HDEF	biogenic,in-vitro
N#C[C@H](Cc1ccc(N2CCN3C(=O)CC[C@H]3C2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	221934953	WUHKLQRFFJWQAC-FFUNNMLOSA-N	407.518	1.189	30	1	HDEF	
OCC#Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNCC3)n2)n1	224864993	AZUDXPDVDQXJJH-UHFFFAOYSA-N	412.457	1.026	30	1	HDEF	
CS(=O)(=O)Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587896490	KTMQNJGNCOYDBP-UHFFFAOYSA-N	413.286	1.865	30	1	HDEF	
N#Cc1ncc(N2CCC(C3=C4C(=NC(=O)[C@H](O)[C@@H]4C(F)(F)F)NN3)CC2)cc1F	1857589469	URAJTFCWGSQOFX-UKRRQHHQSA-N	424.358	1.149	30	1	HDEF	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	102188272	URGUBECARCAPRI-SFPPAYTKSA-N	417.458	1.513	30	1	HDEF	
CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)[C@H]1CN	299830205	NTBAZCSUZZNGNO-DBILBVKRSA-N	422.388	1.280	30	1	HDEF	
Cc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Cl	586940519	VTPFIBDCGWAZIY-UHFFFAOYSA-N	417.878	1.991	30	1	HDEF	
CC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@H]2[C@H](N)C1=O	5892600	LUYXWZOOMKBUMB-KFVPTDEHSA-N	411.410	1.265	30	1	HDEF	
C=C1C(=O)O[C@@H]2C/C(C)=C\CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12	146759541	NBRAQNXWMLYAFU-DKBBEFOWSA-N	408.447	1.644	30	1	HDEF	
CCCCNC(=O)c1cnc(-n2ncc3cc(C#N)c(N)nc32)cc1NC1COC1	1772640332	PPYTUSPPPLLRKK-UHFFFAOYSA-N	406.450	1.610	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(=CCOC(C)=O)CO)[C@@H]12	2356522158	XZKPJTYEMBUMKN-IYWMVGAKSA-N	420.458	1.525	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(COC(C)=O)CCC=C(C)[C@@H](O)CC=C(C)[C@H]2O	2356664370	SBTZVNIBVMVSSU-AJNMRTHUSA-N	406.475	1.973	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H](O)[C@@H]12	16952430	UZTYOOVAPGOQDZ-QNYWHKKWSA-N	420.458	1.762	30	1	HDEF	
C=CCN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)c1nc(O)ncc1F	1857641157	POGPYKPQFAFBNE-GOSISDBHSA-N	406.368	1.771	30	1	HDEF	
CC=C(C=C(C)C=CC=CC=C(C)C(=O)[C@@H]1C(=O)N[C@]2(O)CCO[C@@H]12)C(=O)OC	2356672118	XJKYTYUOGYTPSB-JLMWRMLUSA-N	401.459	1.903	30	1	HDEF	
CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	3820337	BJOZETKUSDMMAN-OTWHNJEPSA-N	419.522	1.807	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(CO)=CC(=O)C3=C(C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	6654979	UMVSOHBRAQTGQI-BRKWEVRTSA-N	410.422	1.782	30	1	HDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@@H](CO)C(=O)C[C@@H](OC)[C@@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	85967175	LOQBOYSPYWSYGO-LVFXAMIFSA-N	424.490	1.744	30	1	HDEF	in-man
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(/C)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](O)[C@@H]12	169293277	UZTYOOVAPGOQDZ-MSSDMPMQSA-N	420.458	1.762	30	1	HDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(COC3=O)[C@@H](OC(C)=O)CC[C@](C)(CO)[C@H]1CO	238769206	DLMCBELEVORZHL-JILJFYDASA-N	406.475	1.404	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@H](OC(=O)[C@H](C)CC)[C@H]12	299844381	YZCAXCLLBWHFLS-GGKYWPKZSA-N	422.474	1.603	30	1	HDEF	
CCCCCCCCCC=CC(=O)N[C@@H]1C[C@@]2(O)C(=O)[C@@H]([C@@H]1O)[C@H](OC)[C@H]1O[C@H]12	2356425795	SGVOKQVCWJVGRH-VYBPKCMLSA-N	409.523	1.645	30	1	HDEF	
CS(=O)(=O)C[C@H](N[C@@H](c1cccc(F)c1)C(F)(F)F)C(=O)NC1(C#N)CC1	14971132	OOVJOXGELNYKFE-STQMWFEESA-N	407.389	1.604	30	1	HDEF	
C=CCc1c(OCCN2CCN(C)CC2)ccc2c(=O)cc(N3CCOCC3)oc12	22940609	QCBKZAZSTLTZJX-UHFFFAOYSA-N	413.518	1.984	30	1	HDEF	
C=C[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@@H]2C[C@H]1C(=COC)C(=O)CO	2356444129	LPPSQLSKPLHWFA-NPBCMUAPSA-N	412.486	1.873	30	1	HDEF	
COc1ccc(S(=O)(=O)N/N=C/CN2C(=O)c3ccccc3C2=O)cc1OC	17197755	SZDNUIFVKGCTLM-DJKKODMXSA-N	403.416	1.264	30	1	HDEF	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(Cc4cncnc4)C[C@H]23)cc1	95874264	UUEUNSAMGLIHSC-SMIHKQSGSA-N	406.530	1.899	30	1	HDEF	
C[C@@](CCc1ccc(-c2ccc(OCCO)cc2)cc1)(C(=O)NO)S(C)(=O)=O	169708142	WKJPZZKLGZCWCF-HXUWFJFHSA-N	407.488	1.966	30	1	HDEF	
O=C(NO)c1cccc(-c2cn([C@H]3C[C@H](CO)N(CCc4ccccc4)C3)nn2)c1	653721399	LIMXAXNNYRTMIA-VQTJNVASSA-N	407.474	1.915	30	1	HDEF	
Cc1ncsc1[C@H]1C[C@@H]1NC(=O)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	40914567	XAGGCSSAKUAKQZ-AJNGGQMLSA-N	407.515	1.645	30	1	HDEF	
O=C1Nc2ccc(C(=O)N(CCO)CCO)cc2/C1=C1/Nc2ccccc2/C1=N\O	49808562	CUWFFJOWOYLBHS-FTCCNZMVSA-N	408.414	1.081	30	1	HDEF	
O=C(CN(CCC1CCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1ncccn1)NO	103205392	NIOHLURXMLIINH-HNNXBMFYSA-N	404.471	1.387	30	1	HDEF	
NC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(N)=O)n1	587882062	KCNYZKNLRYCAPM-UHFFFAOYSA-N	405.241	1.297	30	1	HDEF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@]21CO1	2356565366	ASFJLXDTSOQTGS-FQYTXLBGSA-N	404.415	1.082	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)C(C(=O)OC)=CCC[C@@]1(C)O[C@H]21	2356581085	JXROUJXCPKQFHH-RCTKSESISA-N	406.431	1.374	30	1	HDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)[C@H]3O[C@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@H]12	238755743	FGHHYGLRTWXEOP-YICYKCMHSA-N	420.458	1.762	30	1	HDEF	
C=CCNC(=O)[C@@](C=C)(CC)N(CCCN1CCOCC1)C(=O)c1cccnc1	28953425	XAPXYFNACMYRBQ-JOCHJYFZSA-N	400.523	1.883	30	1	HDEF	
COc1ccc(OC)c2c1C(=O)C(Cl)=C(N1CCN(CCOCCO)CC1)C2=O	31852980	RAFVCDVLMOUGKS-UHFFFAOYSA-N	424.881	1.160	30	1	HDEF	
COc1ccc(C(=O)N[C@@H]2CCN(S(=O)(=O)c3ccccc3C(=O)NO)C2)cc1	26721698	SCJDSSFAEYTLGW-CQSZACIVSA-N	419.459	1.007	30	1	HDEF	
O=C(/C=C\c1ccco1)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40575415	FKVGZXUOELBMPA-MGSINWNPSA-N	402.472	1.910	30	1	HDEF	
CCc1ncnc(N2CCC3(CC2)CC(=O)NC(=O)C3)c1C#Cc1ccc(N)nc1	149211469	BGXCBDCLCHEQRP-UHFFFAOYSA-N	404.474	1.439	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)COC(C)=O)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	238733799	ASIOTCDZQTZAME-JPUTZVMCSA-N	420.458	1.215	30	1	HDEF	
C=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@]23O[C@@H]2C[C@H](OC(C)=O)[C@H](C)[C@@]13C	238757667	VKQWUKUZWDUHDH-HHDFWKNYSA-N	406.431	1.555	30	1	HDEF	
Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	254200449	QPMPADMFJMVFQR-CWQOZTLDSA-N	422.890	1.690	30	1	HDEF	
CO[C@H]1[C@@H]2[C@@](C)([C@@H](O)CC=C(C)C)OC[C@@]2(O)CC[C@H]1OC(=O)C=C[C@@H]1O[C@@H]1C	2356334938	PYDIXUYHVOZYTI-UDHQNBHYSA-N	410.507	1.904	30	1	HDEF	
C=C1[C@H](O)[C@@]23C[C@@H]1C[C@H](O)[C@H]2[C@@]1(COC3=O)[C@H](OC(C)=O)CCC(C)(C)[C@H]1CO	2356523929	KHLHJVGCDLVING-BVUNEPNUSA-N	408.491	1.194	30	1	HDEF	
COc1ccc(S(=O)(=O)N2CCc3cc(O)c(OC)cc3[C@H]2C(=O)NO)cc1	13588277	AYFCYVLVRYQGME-KRWDZBQOSA-N	408.432	1.203	30	1	HDEF	
C=C1C(=O)O[C@H]2C[C@@H](CO)C(=O)C[C@@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	100782869	LOQBOYSPYWSYGO-JWUYGESKSA-N	424.490	1.744	30	1	HDEF	endogenous,in-man
C#CCCCO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@@H]12	169333922	OSKSRZJTOIVWJT-NJQXRUAZSA-N	416.518	1.858	30	1	HDEF	
COc1cc(/C=C/C(=O)[C@H]2C(=O)NC(=O)N(CCc3ccccc3)C2=O)ccc1O	169693154	VAZWQJBIYGFNNQ-RQMBKDMJSA-N	408.410	1.920	30	1	HDEF	
C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	195489279	JSVOXPWUQZGBSV-GWRFDQNMSA-N	424.497	1.726	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@]12O	2356496817	OZRDSBAJYKLXCX-DMNKCIQMSA-N	420.458	1.906	30	1	HDEF	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	2356665110	UBNPPKCODLQETN-AYOHGXJXSA-N	418.486	1.531	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@@H](OC(=O)C(=CCO)CO)[C@H]12	2356674329	DLSZRADAIUXWLF-MTQWCTHYSA-N	420.458	1.525	30	1	HDEF	
O=S(=O)(O)c1ccc(O)c(/N=N/C=N/Nc2cc(S(=O)(=O)O)ccc2O)c1	49114980	KHXKCCIRXTUMFB-RVIASYKVSA-N	416.393	1.730	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@H]12	2356642903	YOXQRQIFAYSGMZ-AKHDSKFASA-N	408.447	1.215	30	1	HDEF	
CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@H]2OC2(C)C)[C@H](C[C@H](O)C(C)(C)O)C1=O	13334664	ZBRPCUWVJNPMIY-XXULKQNFSA-N	412.479	1.002	30	1	HDEF	in-man
CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O	26646187	GCIXFQFILPSHQY-WMZOPIPTSA-N	414.458	1.908	30	1	HDEF	
C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CC1)O2	95702169	YGUJCWCHOZNLAS-DLRJPAPCSA-N	415.534	1.376	30	1	HDEF	
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12	254013050	OSKSRZJTOIVWJT-SWYLZYKNSA-N	416.518	1.858	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]([C@@H](OC(C)=O)[C@@H]12)[C@]1(CC[C@H]3OC(=O)[C@]2(C)O[C@@H]2C)CO1	2356377529	CMZLEIIWKXKLMG-XRIGQIIJSA-N	420.458	1.694	30	1	HDEF	
CC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@H](O)[C@@H]2[C@@]1(C)CO	2356534841	JXTGVDBHDXFAJS-WQLZPPOKSA-N	412.523	1.507	30	1	HDEF	
CC(C)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)Cc4cccnc4)CC(=O)N3[C@H]2CO)cc1	95662395	SUPMNDPPMMPPBV-SLSDLSHTSA-N	417.509	1.829	30	1	HDEF	
OCCNC(=S)N/N=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1	96933192	UYQSFCDWMIBCMH-UUYOSTAYSA-N	410.503	1.696	30	1	HDEF	
C=CCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO	169344728	JPADDUYRLCTLKU-ZWQIFLOQSA-N	409.483	1.295	30	1	HDEF	
COC(=O)C1=C(C)OC(=N)[C@@H](C#N)[C@@H]1c1cc(OC)c(OCC(N)=O)cc1Cl	169687373	XGQDJUVWTMGWPH-QFYYESIMSA-N	407.810	1.891	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@H]12)O3	257481423	MEJPFLKDAHVOFR-HXPWWXMCSA-N	408.447	1.167	30	1	HDEF	endogenous,in-man
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C[C@H](N)C(=O)O)C=CC2=O)N1	587763030	WUIIIUXQDORDPS-YALKKGATSA-N	412.259	1.128	30	1	HDEF	
CCNC(=O)[C@@H]1C(=O)ON(C(=O)c2ccc(N3CCOCC3)c(F)c2)[C@@H]1C(C)C	1772611260	NMWPNXBBIBGSJF-IAGOWNOFSA-N	407.442	1.353	30	1	HDEF	
COC(=O)CC[C@H](NC(=S)N/N=C(\C)c1cnc2ccccc2n1)C(=O)OC	17213788	NYHJGTUKUXZASS-HYLGSWLWSA-N	403.464	1.313	30	1	HDEF	
O=C(/C=C\c1ccco1)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40575417	FKVGZXUOELBMPA-LZDOZHLXSA-N	402.472	1.910	30	1	HDEF	
CCC#CCOc1ccc(CCNC(=O)[C@@H](NS(C)(=O)=O)C(C)C)cc1OC	103181067	SQEXMSSVJQJLTC-IBGZPJMESA-N	410.536	1.720	30	1	HDEF	
CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23C[C@H](C=O)C(C(=O)O)=C3C1	103524868	HTZWPAKRURQJIM-AMXXSAJSSA-N	400.523	1.828	30	1	HDEF	biogenic,in-vitro
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](Oc2ccc(CC#N)cc2)[C@@H]1OC(C)=O	257399244	CRZLVGUYFBECND-CFFAJHDMSA-N	405.403	1.671	30	1	HDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(O)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356373245	VWPIHGHCEVEOCF-PMLPCWDUSA-N	406.431	1.721	30	1	HDEF	
C[C@@H]1OC(=O)c2c(O)cc3c(ncn3C)c2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	34270589	MUNVTEPUQYCYQU-NJZSEKELSA-N	400.431	1.724	30	1	HDEF	
COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@]21NC(=N)N(CC(N)(F)F)C1=O	1772587211	AUHUWNLISAPYNL-FPMRRHDISA-N	403.433	1.803	30	1	HDEF	
C=C1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O[C@@]2(COC(C)=O)CC[C@H]2[C@@H]([C@H]1O)C2(C)C	2356538578	JSIKPTZSUFAQIO-YTRRKUJQSA-N	410.463	1.534	30	1	HDEF	
C=C(C)[C@@H]1CC=C2C(=O)O[C@@H](C[C@](C)(O)C=C3C=C(C(=O)OC)[C@@](OC)(C1)O3)[C@H]2O	2356553015	KRZMVRUXIAXUIQ-GRILHXSSSA-N	420.458	1.683	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@H](C)C(N)=O)C(=O)[C@]12C	2356763793	RQQZUURROCFJTM-AOUSDQRYSA-N	414.414	1.032	30	1	HDEF	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnn2C)cc1	26480802	PXEJSEMEBWDTJZ-UHFFFAOYSA-N	416.459	1.943	30	1	HDEF	
CCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	36124228	GZFLOSJRKROOQT-HSSOGYSNSA-N	407.515	1.990	30	1	HDEF	
CS(=O)(=O)c1ccc(O)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1	53243905	DJYKNDVZMRDPFV-UHFFFAOYSA-N	403.435	1.769	30	1	HDEF	
Cn1c(N2CCN(S(=O)(=O)c3ccc(C(=O)NO)cc3)CC2)nc2ccccc21	96932419	JWNAQMKTUUROAC-UHFFFAOYSA-N	415.475	1.203	30	1	HDEF	
CC[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(CC)CCN2C(=O)[C@H](N)CCCN=C(N)N	100706970	BIHZDNTYLFSMCY-YNFBMLRVSA-N	401.555	1.604	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@H]4CC[C@]3(CO)OC=C4[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356334827	NZVIXXXLIPEQIO-HYMAYHTQSA-N	418.442	1.579	30	1	HDEF	
CCCCCCCCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	70690471	HTBGORAUJWANQC-BMYCAMMWSA-N	407.471	1.322	30	1	HDEF	
CN(C)CCc1cn(CCCCOS(C)(=O)=O)c2c1C(=O)c1ccncc1C2=O	71341513	XVMRNROKHZSRTH-UHFFFAOYSA-N	419.503	1.519	30	1	HDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](NC)/C(=N/OC)C3)c(F)c21	95591247	DZZOBJVLDNUPHQ-DZOGZAPRSA-N	408.405	1.798	30	1	HDEF	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)O[C@H]2CCC(C)(C)[C@H]4[C@H](OC(C)=O)OC[C@]234)[C@@H]1O	95909717	USFFJRSZHZFELR-CAHSFIEJSA-N	406.475	1.558	30	1	HDEF	biogenic,in-vitro
CCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1	13797709	BLDIAFCHXVRHEP-QGZVFWFLSA-N	419.459	1.876	30	1	HDEF	
N=C(N)NCCC[C@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)CCCC1CCCCC1	26820856	LJJOQFAFSFYFPR-MSOLQXFVSA-N	407.559	1.675	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(CO)/C=C\[C@@H]3O[C@]3(C)C[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	102935827	FHAOJCKOQIDTRQ-FWHROSODSA-N	418.442	1.542	30	1	HDEF	
CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@H]1N	299824861	IDQDTHZXYKUCQC-HUVLOEHMSA-N	407.377	1.057	30	1	HDEF	
CCNC(=O)c1ccc(Nc2nccc(N3C[C@H]4C[C@@H]3CN4C(=O)CC#N)n2)cc1	1857534540	YUJXKTRZTBIDCL-IAGOWNOFSA-N	405.462	1.673	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]23O[C@@H]2C[C@H](OC(C)=O)[C@@H](C)[C@@]13C	2356604816	HJGNQXYRDPMTDY-TVXCNASASA-N	420.458	1.945	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(COC(C)=O)[C@H](CCC(C)(C)[C@H]1C=O)OC3=O	2356725598	QKDLQFSLLCQTOH-AQZPWELQSA-N	404.459	1.609	30	1	HDEF	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	3817633	UUIVGJHXTSUZJO-PZJWPPBQSA-N	420.469	1.945	30	1	HDEF	
C=C1C(=O)O[C@H]2C[C@H](CO)C(=O)C[C@@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	100782867	LOQBOYSPYWSYGO-WCVJWKBOSA-N	424.490	1.744	30	1	HDEF	endogenous,in-man
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4cnnc4C3)cc1)C2=O	1857609899	ADPSUSDFXYSLEX-YVLHZVERSA-N	415.409	1.649	30	1	HDEF	
C=C1[C@@H]2C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@H]1OC(=O)C(=CC)COC(C)=O	2356467793	FLHOOQHXTCQIJQ-BBINBMQFSA-N	418.442	1.230	30	1	HDEF	
C=CCN(C)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(N(C)C)cc3)S[C@@H]12	2356818482	DUHBZDYLVBLODC-WKULXVSPSA-N	404.536	1.391	30	1	HDEF	
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(CCC(N)=O)Cc2ccoc2)c1	27209666	VGDROPDTBCAHKM-UHFFFAOYSA-N	417.466	1.080	30	1	HDEF	
CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@H](C)[C@](C)(CCc3ccoc3)[C@@]1(O)CC[C@H](O)[C@]21CO1	95919017	WXSHKWVQZSHQBD-PSAZLAEBSA-N	422.474	1.003	30	1	HDEF	biogenic,in-vitro
N#Cc1nc(N)cnc1-c1ccc(-c2ccccc2S(=O)(=O)NCCO)cc1F	224833353	IPXGDOKSFUWCCU-UHFFFAOYSA-N	413.434	1.674	30	1	HDEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	28228241	MTKHCWOAKCMHFF-ZCPGHIKRSA-N	410.536	1.989	30	1	HDEF	
O=C(NO)c1cnc(N2C[C@H]3[C@H](NCc4ccc(Br)cc4)[C@H]3C2)nc1	101929723	XWGJJLGOONDOPT-FICVDOATSA-N	404.268	1.583	30	1	HDEF	
C=CC[C@@H](O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@H]12	253778733	JSWHBVQUNCYCQO-QTKOATQMSA-N	401.459	1.836	30	1	HDEF	
C=C(NNC(N)=S)[C@@H]1C(=O)OC(C)=C[C@]12N[C@H]1CC[C@H]1c1ccc(OC)cc12	962991606	DOAMUEBFLBMYEV-UJAMICLKSA-N	400.504	1.668	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@@]2(O1)[C@]1(C)[C@@H](O)CCC(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H](O)[C@@]2(C)O	2356608141	GIILMYMPOMMNMF-OPDIDFGUSA-N	410.507	1.520	30	1	HDEF	
CC[C@H](C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@@H]3OC(=O)[C@@]1(C)[C@@H]32	2356683403	UNFGCPCUYMXWDG-NJKRHTGJSA-N	420.458	1.803	30	1	HDEF	
CNCCNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356694066	USBQJLWHZKRGGI-IRISRYPISA-N	416.522	1.087	30	1	HDEF	
Cc1ccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)cc1	13441619	AKGNGCYABOLSMF-QFBILLFUSA-N	420.487	1.593	30	1	HDEF	
CCNC(=S)N/N=C\c1cc(C(=O)OCC)cc(/C=N\NC(=S)NCC)c1O	95556736	XKZJLBUHWKABSB-UPVMUGGESA-N	424.552	1.205	30	1	HDEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O	95715212	ZWVQEPOLYSDTGJ-GJYPPUQNSA-N	424.563	1.139	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@@]1(C)[C@@H]2[C@]2(CC[C@H]1OC(=O)C(C)=CCOC(C)=O)CO2	2356473205	XEBIHJVLTHUZQM-VELQECNNSA-N	420.458	1.455	30	1	HDEF	
C=C1[C@@H]2[C@@H](O)[C@@H](OC=O)C3=C(C(=O)[C@@H](OC(C)=O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	2356511938	QXSSFCXRWDJYLY-LUENGYOCSA-N	416.470	1.917	30	1	HDEF	
N#Cc1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1	84672077	OQOOOJVROUBAQY-HZPDHXFCSA-N	412.519	1.642	30	1	HDEF	
CCCN(C)C[C@@H]1Oc2ncc(C#CCOC)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95715650	YUSZPIWIVHBCAW-QKLQHJQFSA-N	403.523	1.641	30	1	HDEF	
O=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1/C=N/CCN1CCCCC1	169688913	OEGTVGJUWAGVOD-UDWIEESQSA-N	421.295	1.899	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1[C@]2(O)O[C@H](O)C(C)=C2C[C@]2(C)[C@H](C)[C@H](OC(C)=O)C[C@@H]3O[C@]312	2356420099	OFOIXWJEIIJXIB-LWBHUMCSSA-N	422.474	1.737	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)CC(C)C)[C@H]1[C@@H](C)[C@H]2O	2356441222	JZZXHIGYDDCVDC-VKQDIDKYSA-N	424.490	1.372	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@@H]1[C@H](OC(C)=O)[C@@H]3O[C@]3(C)[C@@]21O	2356449666	UKUKZUAKMMJYFZ-AAHLJTSFSA-N	418.442	1.372	30	1	HDEF	
C/C(O)=N/S(=O)(=O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCC[C@H]1CCCCC1=O	27525692	YLHATOXTMFWNSR-RTKZEXODSA-N	421.512	1.423	30	1	HDEF	
O=C(O)Cn1c(O)cn(/N=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)s2)c1=O	169727423	YPUNOQZYWYBMBW-NGYBGAFCSA-N	403.372	1.455	30	1	HDEF	
CCOc1ccn2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(N)=O)c2c1	1857640236	LGGMBZNLDBVEEK-QHCPKHFHSA-N	418.453	1.444	30	1	HDEF	
CCCCCCCCCCC[C@H](O)[C@H](O)C(O)=C1C(=O)O[C@@H]([C@H](O)C(=O)O)C1=O	2356488875	CEQWXQJYDPPTEF-CSBKYJRVSA-N	416.467	1.381	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H](OC(C)=O)[C@]12O	2356609814	NPDAYTXAUCFFTR-YRQQPHBPSA-N	420.458	1.906	30	1	HDEF	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	7998637	OSKSRZJTOIVWJT-BOXUHVKZSA-N	416.518	1.858	30	1	HDEF	
C#C[C@H](Cc1cccc(F)c1)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O	59185907	ZPQCCQQJLOHAJH-CQSZACIVSA-N	402.389	1.787	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95798166	LGSRTSLIXAFCBQ-VWPQPMDRSA-N	410.495	1.017	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)[C@H](C)C(=O)N(C)C[C@H]1O2	95898570	OISGRMDYSXSLAB-HIBPSGHXSA-N	415.490	1.822	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)CC[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356453382	WGMYFLYYIREESS-KJVNMFDRSA-N	422.474	1.988	30	1	HDEF	
COC1=C/C(=C/c2c(N3CCOCC3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)C=CC1=O	13125124	WQCYTUHRLJRMQO-WYMLVPIESA-N	424.413	1.963	30	3	HDEF	
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(Cl)(Cl)Cl	13840061	IBQOWEOSMQAKNM-ZETCQYMHSA-N	420.658	1.948	30	1	HDEF	
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/CO)CO)[C@H]12	33833653	XYPJAWWDSQFSQA-DFHJIZFBSA-N	420.458	1.525	30	1	HDEF	
C=C1C[C@H]2OC(=O)C3=C[C@@H](O)C[C@@H]4[C@]1(C[C@H](OC(C)=O)c1ccoc1)[C@H](O)OC[C@]342	38321921	CRUGKFQBOCUEHC-IYROKSPBSA-N	416.426	1.788	30	1	HDEF	
CCCCCCCCC#Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)nc2o1	43491057	RWGMGCJMOASQCD-SOAMZJECSA-N	404.463	1.703	30	1	HDEF	
N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3)C2=O)cc1	72172233	DPWMJCVPGBNAQU-FQEVSTJZSA-N	400.442	1.729	30	1	HDEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1Br	169348300	DGCHIDIMMNNLQT-JSGCOSHPSA-N	423.267	1.434	30	1	HDEF	
CN1CCC[C@](O)(C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)C1=O	215746327	KGGNTPHOHCTRNP-FQEVSTJZSA-N	415.446	1.318	30	1	HDEF	
CN1C[C@@H]2CC[C@H](C1)N2c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1	219318380	HTGIRCXAILFFBK-HTCYQUATSA-N	411.525	1.800	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](O)[C@@H](OC(=O)/C(C)=C\C)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21	525915045	HAWFEKXNFPYSDV-NWNQHXKHSA-N	406.431	1.374	30	1	HDEF	biogenic
CC=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(COC(C)=O)=C[C@@H]3OC(=O)[C@@]1(C)[C@@H]32	2356502010	UFJYTRFGWIFIBR-KICHWFHRSA-N	418.442	1.723	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)COC(C)=O)C[C@](C)(O)[C@H]1CC=C(C)[C@H]21	2356539057	ASIOTCDZQTZAME-AUCYZEHXSA-N	420.458	1.215	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)C[C@H](OC(=O)C(C)=CCO)[C@@H]12	2356606199	HHADEQZTJCWSAJ-XUVXKRRUSA-N	420.458	1.527	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	29124431	RDZDKJXIRQNZFT-WMFZWANKSA-N	420.458	1.764	30	1	HDEF	biogenic
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C#N)cn3)CC1)C(=O)C2	33390070	KGOUMVFYXYCYPF-OXQOHEQNSA-N	402.520	1.800	30	1	HDEF	
CCOC(=O)C#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCCC3)O2)nn1	40936645	BTGVKTIAYHSYIR-ZAWLATJESA-N	402.495	1.950	30	1	HDEF	
CN(C)CCn1cnc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc21	49037521	UAMXADVNCGYCQX-UHFFFAOYSA-N	404.471	1.103	30	1	HDEF	
NS(=O)(=O)c1ccc(N=C2NC(=O)/C(=N/Nc3ccc(C(=O)O)cc3)S2)cc1	653834982	ULGAMRXLQHQTJX-STZFKDTASA-N	419.444	1.308	30	1	HDEF	
CO[C@H]1[C@@H](OC(=O)/C=C/[C@@H](O)[C@H](C)O)CC[C@@]2(CO2)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C	1772635093	PBVLBMJXKARLBU-HMEWBVIMSA-N	410.507	1.904	30	1	HDEF	
C=C1[C@H]2C[C@H](O)[C@H]3[C@@]45CCCC(C)(C)[C@@H]4[C@H](OC(C)=O)[C@@]4(O)O[C@H]5O[C@H]2[C@@]34[C@@H]1O	2356427182	RJFSBZATPUTEOM-ILLYZPMUSA-N	406.475	1.102	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12)O3	2356588321	PVBVYSOUXOHMEA-XPMXXILHSA-N	418.442	1.889	30	1	HDEF	
CC(=O)OCC=C(C)C(=O)O[C@@H]1C(=O)C(COC(C)=O)=C[C@@H](OC(C)=O)[C@H]1C(C)C	2356716640	SVLRTDXESNSEIT-GGPKGHCWSA-N	424.446	1.684	30	1	HDEF	
CN=C1NCC#C[C@H]2C[C@H](C)[C@@]34C[C@@H](O)C(C(=O)O)=C3C[C@H]2[C@]42CN1C=C[C@H]2CNC	2356778675	ATVBHURSEZASLH-QEUPDTJESA-N	424.545	1.038	30	1	HDEF	
CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1N(C)C	28708629	OPURPCVIFPDDQF-LGVXEURYSA-N	417.441	1.711	30	1	HDEF	
CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)OC[C@@H](C)[C@@H]3C(=O)C=C(C)[C@H]4[C@@H]3[C@H]2O[C@@H]4C[C@]1(C)O	238784266	HGCHDTMKJFVBHB-QWOYXQEHSA-N	408.491	1.394	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C(=O)OC)=CCC[C@@]1(C)O[C@H]21	2356677637	HAWFEKXNFPYSDV-YTKYDUOVSA-N	406.431	1.374	30	1	HDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@@H]1O	2356715893	VQYGTWLBWVLVST-OLGWUGKESA-N	410.463	1.680	30	1	HDEF	
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C)nc3)CC(=O)NC1=O)C2	96173791	YFOZHAFVERYPGE-JOCHJYFZSA-N	407.401	1.578	30	1	HDEF	
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/CO)CO)[C@@H]12	100266460	XYPJAWWDSQFSQA-VHYIJHCKSA-N	420.458	1.525	30	1	HDEF	
N=C(N)NS(=O)(=O)c1ccc(/N=C/[C@H]2C(=O)Nc3ccc4ncsc4c32)cc1	169685169	MKNMWANXTACEPD-MFSHBQKOSA-N	414.472	1.906	30	1	HDEF	
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(C=O)on1	215750004	BRBXESAAAUDGPO-FQEVSTJZSA-N	410.361	1.240	30	1	HDEF	
CC(C)CC(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2C[C@](C)(O)[C@]3(Cl)[C@@H]2OC(=O)[C@H](C)[C@H]12	2356628128	HKSBPBVXBSYDAT-VPYRRJDPSA-N	416.898	1.547	30	1	HDEF	
CC[C@]12CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@]34CCN(C(=O)[C@@H]3O[C@@H]31)[C@@H]42	2356660808	NCDJGOXCXAXUIG-YINASFRRSA-N	412.442	1.673	30	1	HDEF	
C=CCN(CCCO)C(=S)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C	29345446	DXGHZSXNUKIWRR-DDHJBXDOSA-N	400.522	1.029	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](O)[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12	2356578391	PZANPDUAIFOXLC-UEDWAMCQSA-N	420.458	1.524	30	1	HDEF	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@@H](O)[C@@]12C	7997059	OHCQJHSOBUTRHG-XHNDKTHXSA-N	410.507	1.520	30	1	HDEF	
O=C[C@@H](Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(F)cc1	36287433	ZCMDOQMWCXCTGH-SJLPKXTDSA-N	422.503	1.816	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356453380	WGMYFLYYIREESS-HUDYHMFMSA-N	422.474	1.988	30	1	HDEF	
C=C(C)[C@@H]1CC[C@@]23O[C@@H]2[C@@H](C[C@](C)(O)C=C2C=C(C(=O)OC)[C@@](OC)(C1)O2)OC3=O	2356798278	PBJQENJBNWACML-DDSPMEEJSA-N	420.458	1.923	30	1	HDEF	
C=CCNC(=O)N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccc(N(C)C)cc4)n3)CO[C@H]12	2356838171	LQWGCXFUXNJHOS-UAFMIMERSA-N	424.505	1.642	30	1	HDEF	
O=C(NO)[C@@H](Cc1ccccc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	35269440	ZJIVGCPKIRNABK-QGZVFWFLSA-N	408.458	1.857	30	1	HDEF	
C[C@@](CCn1cc(-c2ccc(Cl)c(Cl)c2)nn1)(C(=O)NO)S(C)(=O)=O	95552866	AMWYDYWCVJXLKY-CQSZACIVSA-N	407.279	1.951	30	1	HDEF	
O=C(NO)[C@@H]1C[C@H](O)[C@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)O1	653697137	WOHJNUPDGJQKGL-VABKMULXSA-N	422.481	1.615	30	1	HDEF	
C#CCN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)c1nc(O)ncc1F	1857760000	LAVCQSRQYKZCAB-SFHVURJKSA-N	404.352	1.219	30	1	HDEF	
N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1NC[C@H]1CCCO1	28563113	OHHOEBPZBMYVLT-SECBINFHSA-N	416.385	1.396	30	1	HDEF	
CCC[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	142885744	VUIPUKDNNNJULW-RTBURBONSA-N	410.470	1.773	30	1	HDEF	
CCCCNC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2c(c1)CCCC2	27985144	LJBZLKAYYVQQIZ-GOSISDBHSA-N	423.583	1.182	30	1	HDEF	
CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4/C=CN=N4)c(C)c(O)c3N1C[C@H]1N[C@H]12	58666061	IIRVNIYHMOQXIF-WBKTURDISA-N	400.395	1.111	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(OC)C[C@@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	85722709	MEJPFLKDAHVOFR-XOENXHEQSA-N	408.447	1.167	30	1	HDEF	in-man
CS(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95798034	LGSRTSLIXAFCBQ-JAXLGGSGSA-N	410.495	1.017	30	1	HDEF	
C[C@H]1C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)CN(S(=O)(=O)CC#N)C1	168890789	GEBIRRZRZLCAHK-KBPBESRZSA-N	411.491	1.996	30	1	HDEF	
Cc1ccc(C(N)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12	473135057	FGOFGEICLGDKQL-UFWORHAWSA-N	406.855	1.445	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12	2356474328	NBRAQNXWMLYAFU-RCHULGBISA-N	408.447	1.644	30	1	HDEF	
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ncccc1F	215749592	OMZAOMYUGJOEME-OAQYLSRUSA-N	410.380	1.974	30	1	HDEF	
CCNC(=O)CCNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NC(C)C	1772581812	SHXYRCGMACKPPB-UHFFFAOYSA-N	420.477	1.763	30	1	HDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(C)=O)[C@@H]12	2356337532	ZXJZGYQBAFUERW-LZBGDDIPSA-N	408.447	1.945	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@@]2(O)[C@H](O)[C@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@]52[C@H]3CC[C@@H]14	2356418598	OWZOEAKQPTYTKK-FKNPVBRWSA-N	404.459	1.310	30	1	HDEF	
CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)C=CC=C[C@H](O)[C@H](C)O)[C@@](C)([C@]2(CO)CC1)[C@@]31CO1	2356508070	QFKRKMXPKBHGGO-XRYXDNEWSA-N	420.502	1.418	30	1	HDEF	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccsc2)[C@H](O)[C@@H]1O	29552835	PXFFYMNCHJGGFY-PTHPGSLXSA-N	412.504	1.191	30	1	HDEF	
CC(=O)[C@@](C)(O)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(C(C)=O)[C@H]12	40866001	ZPHPEKHFBAXIMQ-CCHBBNGQSA-N	418.442	1.241	30	1	HDEF	
C#CCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1	84671832	OLHZYTQXINHKKZ-UHFFFAOYSA-N	419.449	1.490	30	1	HDEF	
CC(C)C#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@@H]23)cc1	95795871	KCDGTZPYCFMYSV-QNWVGRARSA-N	403.482	1.900	30	1	HDEF	
CN(C)CC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2-c2ccc(C(=O)N(C)C)cc2)[C@@H]1CO	95798428	WRKSJJAZGJZWGX-QNWVGRARSA-N	420.513	1.796	30	1	HDEF	
O=C1NC(=O)C(/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)C(=O)N1	100885547	PXTDULUTTIDJJE-STZFKDTASA-N	412.318	1.301	30	1	HDEF	
CN(C)C(=O)C[C@H]1COc2ccc(C#CC(C)(C)O)cc2-c2nc(C(N)=O)sc21	215742661	DPVLXYYUASYLOT-ZDUSSCGKSA-N	413.499	1.986	30	1	HDEF	
C=C1CC(=O)[C@H]2O[C@]2(C)C[C@@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1OC(C)=O	238781949	CMRWKFNKUIXEGC-HIOLSNDXSA-N	418.442	1.971	30	1	HDEF	
CCOC(=O)[C@@]1(C(=O)/C([N+]#N)=C(\O)OCC)CCN(C(=O)c2ccccc2)C1=O	6385442	KFDXPJOPIFZGPG-LJQANCHMSA-O	402.383	1.794	30	1	HDEF	
CCO/N=C1\C[C@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1	66075515	CNFRDSQEJFYIGU-JPPPRANPSA-N	418.425	1.722	30	1	HDEF	
Cn1c(O)c([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(C=O)cc2)c(=O)n(C)c1=O	299832388	LSEQFIUZZZZNNP-MRXNPFEDSA-N	412.442	1.935	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC(=O)[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356443909	CTGVQTRUFDLXDN-PGRYMQIGSA-N	420.458	1.954	30	1	HDEF	
CCCN(C)C[C@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95710710	MYQHHELRUSFZCD-BBTUJRGHSA-N	416.566	1.557	30	1	HDEF	
COc1ccc(/C=N/NC(=S)Nn2c(S)nnc2-c2ccncc2)cc1O	98084120	FORBMCAKUWUCNQ-GIJQJNRQSA-N	401.477	1.795	30	1	HDEF	
C=C1CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1O	238758365	CBCGQGLQQYMVAZ-FVDCZDCASA-N	406.431	1.133	30	1	HDEF	
O=C1C=CC2=C(c3ccccc3S(=O)(=O)O)c3ccc(O)c(O)c3O[C@H]2C1=O	957931907	UOSIOKGFMKNHAB-GOSISDBHSA-N	400.364	1.615	30	1	HDEF	
C=C[C@]1(C)CC(=O)[C@@]2(O)[C@@](C)(O1)[C@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@]12C	11678625	OHCQJHSOBUTRHG-RAAFQNLASA-N	410.507	1.520	30	1	HDEF	
COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)NC1=CC(=O)C(OC)=CC1=O	36966107	CTIUXKPDRMOIEF-UHFFFAOYSA-N	409.778	1.153	30	1	HDEF	
C[C@H]1CC/C(=N/Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ncc(C(=O)O)c(=O)n21	101168234	RXXMPMCQLZYZSW-LAJNAVPKSA-N	402.323	1.929	30	1	HDEF	
COC1=C[C@@H](C)[C@@H]2[C@@H](O)[C@H]3O[C@@H](O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C	255203116	CPUBPWSAEZJWMG-LVBHGIIASA-N	410.507	1.104	30	1	HDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCO)C(=O)[C@@]12C	101582954	GREDUDODSKYLBV-QMUTUGEISA-N	415.442	1.931	30	1	HDEF	
CCc1nnc(NC(=O)[C@@H]2CCCN2C(=O)N(CCC(C)C)CC(=O)NO)s1	103204153	SXEUVYSJIANIIE-LBPRGKRZSA-N	412.516	1.477	30	1	HDEF	
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CCOCCF)ccc1-2	142891556	KPCFQZWDXFNIFC-SFHVURJKSA-N	414.433	1.598	30	1	HDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356416233	MLZLMCHCVOHYEK-LNBCOLIQSA-N	420.458	1.954	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(COC(=O)CC(C)C)C[C@@H](OC(C)=O)C=C(CO)C(=O)C[C@H]12	2356771083	PKRVXIIZNSTWTA-QWFCFKBJSA-N	420.458	1.813	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12)O3	4098136	PVBVYSOUXOHMEA-ACUBEUJWSA-N	418.442	1.889	30	1	HDEF	in-vitro
CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N3CCCC3)cc2)CC1	28824165	NGTMSDLBZFUAFC-AFUMVMLFSA-N	424.509	1.993	30	1	HDEF	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1cccc([N+](=O)[O-])c1)n2Cc1ccccc1	33909276	VURDZGGETLOCKM-NHDPSOOVSA-N	419.401	1.826	30	1	HDEF	
C[C@@H](O)[C@@H](NC(=O)N1CC[C@@H](c2cccc(C#Cc3ccccc3)c2)C1)C(=O)NO	66098682	WZQOKONWHOKILD-MAODMQOUSA-N	407.470	1.840	30	1	HDEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	95797778	DXYARNFQKKINBF-FUPPJEDESA-N	408.498	1.372	30	1	HDEF	
CO[C@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2	95898541	HLSMAPUQSFTYPM-JZGRTCEGSA-N	415.490	1.822	30	1	HDEF	
C/C(=N/n1cc(O)nc1O)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1	473233256	KBKGDWOMVPYVCF-KALUYTGESA-N	419.380	1.837	30	1	HDEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(N)c(N)cc3[nH]2)cc1	586959575	RTSZRGMJSOGNFS-UHFFFAOYSA-N	420.491	1.974	30	1	HDEF	
CCNC(=O)[C@H]1C(=O)ON(C(=O)c2ccc(N3CCOCC3)c(F)c2)[C@@H]1C(C)C	1772611259	NMWPNXBBIBGSJF-DLBZAZTESA-N	407.442	1.353	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)C(C)=CC)[C@H]1C[C@H]2O	2356459401	KFWOFWGINGAOHD-QPOQOJNUSA-N	408.447	1.046	30	1	HDEF	
CC(=O)OCC1=C2[C@H](C[C@H](C)CC[C@H](OC(C)=O)[C@]3(C)O[C@H]3[C@H]2OC(C)=O)OC1=O	2356637645	ZKILSFMRIITHSX-AGNJJASDSA-N	424.446	1.612	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12	13323950	XZKPJTYEMBUMKN-CTFXLQMFSA-N	420.458	1.525	30	1	HDEF	biogenic
C=CC[C@@H](O)[C@@]12[C@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42	195386025	JSWHBVQUNCYCQO-YBQNLLIRSA-N	401.459	1.836	30	1	HDEF	
O=C(NO)c1ccc(-c2cn([C@H]3C[C@@H](CO)N(CCc4ccccc4)C3)nn2)cc1	653919252	HIOYVHVFNZZQDH-PMACEKPBSA-N	407.474	1.915	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356449204	FGHHYGLRTWXEOP-JWHCVQAASA-N	420.458	1.762	30	1	HDEF	
C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3CC[C@@H]12	34148726	OSKSRZJTOIVWJT-WCABUFQASA-N	416.518	1.858	30	1	HDEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95797713	LLBKVUVZWMEGRS-FBLLAGFSSA-N	415.493	1.583	30	1	HDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)CC(=O)[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238773219	CTGVQTRUFDLXDN-DPCIQTSRSA-N	420.458	1.954	30	1	HDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccc(C(=O)N(C)C)cc2)[C@H]1CO	95664545	WRKSJJAZGJZWGX-XPNTWCBSSA-N	420.513	1.796	30	1	HDEF	
COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(C)=O)C[C@H]34)cc2)c1	95795745	KNNTXALPNVXYMC-AKFKNWHVSA-N	404.466	1.612	30	1	HDEF	
COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(C(C)C)n2)[C@@H]1O	27208905	QOLCGWGDYZGHQO-UXHICEINSA-N	414.462	1.634	30	1	HDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@H](OC(C)=O)[C@]52[C@@H]3CC[C@@H]14	72108443	OWZOEAKQPTYTKK-KKKROVPOSA-N	404.459	1.310	30	1	HDEF	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCN3)c21	72135835	BKDRXZKRHMEDHE-GFCCVEGCSA-N	411.466	1.337	30	1	HDEF	
CCCCCCCCc1cn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2N)nn1	96917291	JGUXWUYKAATENN-RCCFBDPRSA-N	420.514	1.009	30	1	HDEF	
NC1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	169340575	YYYGEDQXOCZFFM-UHFFFAOYSA-N	407.245	1.977	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@@H](OC(=O)C(=CCO)CO)[C@@H]12	2356674330	DLSZRADAIUXWLF-NMLBUPMWSA-N	420.458	1.525	30	1	HDEF	
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(=O)O)c1	27556355	XBPHQBHEHZWXJN-LLVKDONJSA-N	423.403	1.378	30	1	HDEF	
CS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	95797827	XBXYEYIPSWSCAZ-ZVDOUQERSA-N	402.516	1.159	30	1	HDEF	
CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2C[C@@H](O)[C@H](C#N)C2)CC1	261118446	JDJMAGGKGTYJPA-KCYZZUKISA-N	418.523	1.099	30	1	HDEF	
O=C(CCCCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(C(=O)NO)c1	473096990	CQBIWONIFJQRIS-UHFFFAOYSA-N	417.443	1.759	30	1	HDEF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@H](O)CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356538888	ULQPNXVEHVDZLE-PRSHDDGFSA-N	420.458	1.908	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@H](O)C[C@@H]3[C@H](OC(=O)CC(C)C)C[C@H](O)[C@]3(C)[C@@H](OC(C)=O)[C@@H]12	2356677201	KLJZYQGJDZOIRP-PUNQVOEESA-N	410.463	1.126	30	1	HDEF	
CC1=C(C(=O)O[C@@]23OC[C@]4(C)[C@@]2(C)C(=O)C[C@@]2([C@@H]3O)[C@H](C)CC[C@]24O)CCC1=O	2356689856	BIBFBLSEWSBVEL-DJSRCPJOSA-N	404.459	1.443	30	1	HDEF	
CCCCCCCCCCNC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49775225	IMWVGIWROMGXIY-QOIOWGMHSA-N	420.514	1.285	30	1	HDEF	
C#CCCCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	254047070	JSVOXPWUQZGBSV-FYUHAARTSA-N	424.497	1.726	30	1	HDEF	
O=C(NO)c1cccc(-c2cn([C@@H]3C[C@@H](C(=O)O)N(Cc4ccccc4)C3)nn2)c1	653721417	RKIIWZWOQGYILB-MJGOQNOKSA-N	407.430	1.964	30	1	HDEF	
N#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1N[C@@H]1CCOC1	1772605317	SMCBDIKLFBRPOE-MRXNPFEDSA-N	422.445	1.839	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C3=C[C@@H](O)OC3)[C@H]12	2356692557	BPXQFTVSXNBJTB-RMMWZPCPSA-N	418.442	1.889	30	1	HDEF	
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)NO	13808265	MMCVYPKEJGVLMH-UHFFFAOYSA-N	410.364	1.199	30	1	HDEF	
CO[C@@H]1CC[C@H]2CCN(C)C(=O)[C@H](C)N(C)C(=O)c3cccc(C#N)c3OC[C@H]1O2	95898544	HLSMAPUQSFTYPM-IAAVTCLWSA-N	415.490	1.822	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C=C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	254129403	FHAOJCKOQIDTRQ-PIGHAAATSA-N	418.442	1.542	30	1	HDEF	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	169294263	URGUBECARCAPRI-DJOMQWFBSA-N	417.458	1.513	30	3	HDEF	
CCO/N=C1\C[C@H](NC)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	66074993	WXJQYALOYUYNRS-OCXGNILBSA-N	417.441	1.759	30	1	HDEF	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	102188266	URGUBECARCAPRI-XEFMSTMISA-N	417.458	1.513	30	1	HDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@H]2[C@@]12CO[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)C[C@H]2OC3=O	103109566	MWJMINDXYBAFMN-KGAIRKTJSA-N	404.459	1.766	30	1	HDEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(C[C@H](O)c3ccoc3)C(=O)OC[C@]13[C@H]2CC[C@@H](O)[C@@]31CO1	195355423	XUTVYBGHJNBZLU-LLJHBGCSSA-N	420.458	1.744	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H](O)[C@H]12	299814278	UZTYOOVAPGOQDZ-GNMWGVNVSA-N	420.458	1.762	30	1	HDEF	
N#Cc1ccc(N(CCSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1	473135391	HUZOQLAYVLECGM-UHFFFAOYSA-N	416.488	1.794	30	1	HDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](O)C=C(C)C[C@@H](OC(=O)C(C)=CCOC(C)=O)[C@@H]12	2356481515	RTTZVQOUFITRBN-WAPOTWQKSA-N	420.458	1.524	30	1	HDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)C(C)=CC)[C@H]1[C@@H](C)[C@H]2OC(C)=O	2356518278	LLCAOOIKCKWJRE-CUFKNBONSA-N	422.474	1.292	30	1	HDEF	
CCC=C[C@@H]1O[C@@H]1C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O	2356609275	UCUHTBUWKCQZNJ-JJOMKDJCSA-N	413.426	1.048	30	1	HDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)COC(C)=O)CC(C)=C1C(=O)[C@@H]3O[C@]3(C)[C@H]12	2356786918	SZOZPUPPJCQDKE-ABOPSVTQSA-N	416.426	1.582	30	1	HDEF