smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc2ccccc2c1/C=N/c1cccc(C(C)=O)c1	66136	YANIWJRHLMBDSL-FYJGNVAPSA-N	303.361	4.802	30	40	DJEB	
CN/C(=N\c1ccc(F)c(Cl)c1)SCc1ccccc1	5725484	YEGHKRLRFLSJQK-UHFFFAOYSA-N	308.809	4.619	30	40	DJEB	
C=C(C)COc1ccc2c(c1)O/C(=C\c1cccc(C)c1)C2=O	13682043	AGGYQHZOQVPHAU-GRSHGNNSSA-N	306.361	4.566	30	40	DJEB	biogenic
CCCCCCCCC(=O)NCCCCCCCCC(=O)O	70665692	LBLRFMGPVGKMRT-UHFFFAOYSA-N	313.482	4.669	30	40	DJEB	biogenic
CC[C@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccccc1	72238639	YFFFPJGOUUFKMT-OAHLLOKOSA-N	317.392	4.819	30	40	DJEB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/OC(=O)c1ccccc1Cl)C2	100845588	OFJVNIDVSIVLTK-AGIKKIGOSA-N	305.805	4.699	30	40	DJEB	
N#Cc1ccc2ccn(C(=O)c3ccc(-c4ccccc4)cc3)c2c1	216961318	UTXNLGCZRREWNV-UHFFFAOYSA-N	322.367	4.868	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N\c2ccc3[nH]c4ccccc4c3c2)cc1	2279256	VKMLGSSRNFDXJE-NDENLUEZSA-N	315.332	4.980	30	40	DJEB	
CC[C@@H]1C(=NO)[C@@H](CC)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	55062739	CKEIFXSNZGOKPW-VNTMZGSJSA-N	322.452	4.955	30	40	DJEB	
C/C(Nc1ccc(Cl)cc1)=C1/Sc2ccccc2C1=O	100095003	QIPBEGDKYBEWFE-YBEGLDIGSA-N	301.798	4.972	30	40	DJEB	
N#Cc1ccc2c(ccn2C(=O)c2ccc(-c3ccccc3)cc2)c1	216961598	YRSKTNQJFBNAFC-UHFFFAOYSA-N	322.367	4.868	30	40	DJEB	
CCCCCCCC(=O)Nc1nc2ccc(OCC)cc2s1	2086088	BNNDRCBPMYAMKG-UHFFFAOYSA-N	320.458	4.994	30	40	DJEB	
COc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1O	4713431	KQEFTOVGCDTEQD-RCCKNPSSSA-N	318.376	4.573	30	40	DJEB	
CN/C(=N/c1ccccc1)SCc1ccc(F)c(Cl)c1	6361253	RSEQZJFBZWLLJP-UHFFFAOYSA-N	308.809	4.619	30	40	DJEB	
COc1ccc(OC)c(C(=O)/C=C/c2cccc3ccccc23)c1	40753797	FNHCTIJEXFJOKI-ZRDIBKRKSA-N	318.372	4.753	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)c2ncccc2C)cc1	100593681	OZHSKBGSDBDNAK-UHFFFAOYSA-N	311.425	4.970	30	40	DJEB	
CCOC(=O)c1ccc(/N=C/c2cccc(Cl)c2Cl)cc1	65460	QNJGHDYYDWUKEW-VXLYETTFSA-N	322.191	4.921	30	40	DJEB	
CCN(CC)c1ccc(/C=N/c2c(C)cc(C)cc2C)c(O)c1	354046	COMVRJADXMNKLR-FYJGNVAPSA-N	310.441	4.914	30	40	DJEB	
N#C[C@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	1397625	SMARUAQOQCVUDM-ZDUSSCGKSA-N	304.176	4.874	30	40	DJEB	
C[C@H](NCc1cccc(C#N)c1)c1ccc(Cl)cc1Cl	11040471	HQTMYCQWOCMJHJ-NSHDSACASA-N	305.208	4.716	30	40	DJEB	
CCCCCCCCOC(=O)C(=O)OCCCCCCCC	100075628	PEJVLWCOQVHCAF-UHFFFAOYSA-N	314.466	4.794	30	40	DJEB	
C=C(C)C[C@@H]1N[C@@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12	102184595	PNQKGQJZPWPRDM-LZWOXQAQSA-N	320.274	4.942	30	40	DJEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccccc2OC)C1	408563226	JRSCICJEUKXPKR-SZGUKTLCSA-N	301.430	4.796	30	40	DJEB	
Cc1ccc(/N=C(\O)c2c(N)sc3c2CCCCC3)c(C)c1	130362	YGOQIBDUDJUTMZ-UHFFFAOYSA-N	314.454	4.852	30	40	DJEB	
C=CCN1C=C(c2ccc3ccccc3n2)[C@@H](C#N)c2ccccc21	175912	QQVJZAVRLCWPNI-SFHVURJKSA-N	323.399	4.889	30	40	DJEB	
CCN(CC)c1ccc(/C=N/c2nc3c(s2)CCCC3)cc1	5234979	MBAPYSSPZUOQGC-CPNJWEJPSA-N	313.470	4.619	30	40	DJEB	
CCOc1ccc2ncc(C#N)c(Nc3cccc(CC)c3)c2c1	16840751	BGUZLASPEDSQOR-UHFFFAOYSA-N	317.392	4.811	30	40	DJEB	
O/N=C\c1ccc(OCc2ccc(F)cc2Cl)c(Cl)c1	216811536	JCNJSKKKULPOAP-WSVATBPTSA-N	314.143	4.520	30	40	DJEB	
C=CCOC(=O)/C=C/c1ccc(-c2cccc(Cl)c2C)o1	226256674	DOSQMPYVTWHQJB-CSKARUKUSA-N	302.757	4.651	30	40	DJEB	
Cc1cc(/C=C/C(=O)c2ccccc2)c(C)n1-c1ccccc1	408618167	CLWJQCDAFRVAKU-BUHFOSPRSA-N	301.389	4.990	30	40	DJEB	
CCn1c(C)cc(/C=N\c2ccccc2Br)c1C	409065682	ISJICHYQPQMCRI-YVLHZVERSA-N	305.219	4.638	30	40	DJEB	
COc1ccc2[nH]cc(/C=C/C(=O)c3ccc(Cl)cc3)c2c1	199400824	VZTIRYLFCUQAOI-RUDMXATFSA-N	311.768	4.726	30	40	DJEB	
Oc1ccccc1/C=N/c1ccc(Br)c(Cl)c1	46336	BTIKBZCOYZPJEX-LZYBPNLTSA-N	310.578	4.559	30	40	DJEB	
COc1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)c2ccccc12	273982	BMOZEAYIQCXCKJ-UDWIEESQSA-N	320.348	4.816	30	40	DJEB	
CCCCCCCCCCC(=O)C(=O)c1ccc(O)c(C)c1O	1563301	CBQCOUNFNFEPAB-UHFFFAOYSA-N	320.429	4.689	30	40	DJEB	
COc1ccc2c(-c3ccccc3)cc(SCCC#N)nc2c1	8163863	LTDBFUCWSXSHBZ-UHFFFAOYSA-N	320.417	4.916	30	40	DJEB	
Clc1ccc(/C=N/CCC/N=C/c2ccc(Cl)cc2)cc1	18127786	WXDYPNCEAYJOSS-ZIOPAAQOSA-N	319.235	4.922	30	40	DJEB	
CC(C)=C1CC[C@@H](C)C/C1=N\OC(=O)c1c(F)cccc1F	5211453	XQRHDRXMVNCQQJ-PDYGYHTQSA-N	307.340	4.634	30	40	DJEB	
COc1ccc(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	359822	CJXGEDVGBKTMLK-XDHOZWIPSA-N	322.320	4.614	30	40	DJEB	
C(=N/Nc1nncc2ccccc12)\c1ccc(-c2ccccc2)cc1	5119697	DCHDHJYJPXNDPJ-HYARGMPZSA-N	324.387	4.743	30	40	DJEB	
CC(C)=CCC/C(C)=C/C=N/NC(=S)Nc1ccccc1	12363887	NMHHTFFFYMXYOP-PYEASBQRSA-N	301.459	4.652	30	40	DJEB	
CCCCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2	20827662	STXKQDOTADKXFU-UHFFFAOYSA-N	319.452	4.787	30	40	DJEB	
C=CCSc1ccccc1NC(=O)c1cc(C)c(C)s1	32738257	YRGAKUWHKOOOIA-UHFFFAOYSA-N	303.452	4.895	30	40	DJEB	
C(=N/c1ccc(-c2nnc(-c3ccccc3)o2)cc1)\c1ccco1	408718508	SFCRUOJAXCIBIZ-DEDYPNTBSA-N	315.332	4.747	30	40	DJEB	
CC(/C=C/c1ccccc1)=N\Nc1c(F)c(F)cc(F)c1F	5621265	UHRCAVQVTKNZKK-DUNXGEAOSA-N	308.278	4.744	30	40	DJEB	
Cc1sc(NC(=O)/C=C/c2ccc(Cl)cc2)c(C#N)c1C	6200894	ANSONMNDIWISJM-VMPITWQZSA-N	316.813	4.542	30	40	DJEB	
CCCCC(=O)Nc1cccc(/N=C/c2cccc(C)c2O)c1	6396837	DQXIYNSTXHFUMU-DEDYPNTBSA-N	310.397	4.580	30	40	DJEB	
N#C[C@@H](NC1CCCCC1)c1ccccc1OCc1ccccc1	16848722	AXHKPQXIABWXND-HXUWFJFHSA-N	320.436	4.753	30	40	DJEB	
CCCCOc1ccc(C(=O)/C=C/Nc2ccccc2F)cc1	44843096	OSIPOWGZYCZQAO-OUKQBFOZSA-N	313.372	4.813	30	40	DJEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2S	118933403	UTCIDVRYIUGDKT-DYKIIFRCSA-N	304.499	4.817	30	40	DJEB	
C=CCOc1c(Cl)cc(CNc2ccccc2)cc1OCC	409114414	HGDHUSGMFYBXLJ-UHFFFAOYSA-N	317.816	4.916	30	40	DJEB	
Cc1ccc(-c2cc(C)c(C#N)c3nc4ccccc4n23)cc1C	3287178	HSWPLVLKZXWNJS-UHFFFAOYSA-N	311.388	4.951	30	40	DJEB	
CCc1ccc(C(=O)/C=C/Nc2ccc(F)c(Cl)c2)cc1	17087105	WBEPVMXXFDBLSR-MDZDMXLPSA-N	303.764	4.850	30	40	DJEB	
CC1=Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1C)C2	18222265	DSZWRAXXXIOVCE-HNNXBMFYSA-N	316.404	4.914	30	40	DJEB	
CCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)OC	101673567	FROPKIIJPCUKIO-QGZVFWFLSA-N	314.466	4.792	30	40	DJEB	
Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1C	483073	OPAPAHQXAHOHQV-UHFFFAOYSA-N	324.449	4.758	30	40	DJEB	aggregator
C#CCn1c([C@H](CC)Oc2cccc(C)c2)nc2ccccc21	15831362	NRUSNCLEYXOJAM-IBGZPJMESA-N	304.393	4.508	30	40	DJEB	
C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@H]12	34962062	IVFYLRMMHVYGJH-WPVHNYFVSA-N	316.485	4.515	30	40	DJEB	
CC(C)/C(Cl)=N/OC(=O)Nc1ccc(Cl)c(Cl)c1	73257633	YSIAAVBFFUMJIS-YBEGLDIGSA-N	309.580	4.750	30	40	DJEB	
C=CCCCN(C)C(=O)Nc1cccc(C2SCCS2)c1	77186068	UDMWFHPRKIIBBX-UHFFFAOYSA-N	322.499	4.595	30	40	DJEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1ccccc1OC(F)(F)F	95633913	JCVGDWUHVVMJDX-UKRRQHHQSA-N	314.347	4.514	30	40	DJEB	
N#Cc1ccccc1-c1cc2c(n1Cc1ccccc1)CCCC2	95951737	ZSOVBKZTKDUEBL-UHFFFAOYSA-N	312.416	4.954	30	40	DJEB	
CCCCCCCCCCC(=O)CC(=O)c1c(O)cccc1O	1616954	NCZAVPKHTDWZMN-UHFFFAOYSA-N	320.429	4.771	30	40	DJEB	
C=CCOc1ccc(CNc2ccccc2Cl)cc1OCC	6961133	IMYGDOZMTOSFJE-UHFFFAOYSA-N	317.816	4.916	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1	8073585	RBIILJSNIIYXDZ-UHFFFAOYSA-N	322.191	4.811	30	40	DJEB	
C=CCc1cc(C(=O)Nc2c(C)cc(C)cc2C)ccc1OC	14400499	FPPRESUCVYJWAI-UHFFFAOYSA-N	309.409	4.601	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC/C(C)=C/C(=O)O	14446388	SLMFLTPPPXRYHP-WUDWQFNSSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC(=O)c1cc3ccccc3o1)C2	1062593	PNRLHEDQDUTSJZ-MHRIWXKKSA-N	311.381	4.792	30	40	DJEB	
C=CCOc1ccc(C(=O)N[C@H](CC)c2ccc(C)cc2C)cc1	219643630	JCTWECAOEDQEKA-HXUWFJFHSA-N	323.436	4.749	30	40	DJEB	
COc1ccc(/C=C/C(=O)c2ccc3cc(OC)ccc3c2)cc1	6581617	VXCJILWYHJPNRV-LFYBBSHMSA-N	318.372	4.753	30	40	DJEB	
C=CCc1cc(CNc2ccc(C)cc2C)cc(OCC)c1O	409115334	LYSPCJKYNZSJNR-UHFFFAOYSA-N	311.425	4.748	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)c(Cl)c2)s1	297854	QSBRKBITZPMVAH-MKMNVTDBSA-N	301.154	4.714	30	40	DJEB	
COc1cc(C)c(/C=N\c2ccc3ccccc3c2)cc1OC	408548958	OFUKIXMHCFLEEK-BKUYFWCQSA-N	305.377	4.916	30	40	DJEB	
C=CCOc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1	2888805	DVGIEBGKUDXINH-UHFFFAOYSA-N	312.752	4.678	30	40	DJEB	
Cc1ccc(Cl)c(/N=C/c2ccc3c(c2)OCO3)c1Cl	3300943	OMCOATGYYGTZFC-CNHKJKLMSA-N	308.164	4.781	30	40	DJEB	
Cc1cccc(N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1	5942927	GRXQUVFNMMHIGD-UNOMPAQXSA-N	321.336	4.609	30	40	DJEB	
N#CCOc1ccc([C@@H]2Nc3ccc(F)cc3[C@@H]3C=CC[C@@H]32)cc1	408736379	RHMSILTXSWDXOU-UWVAXJGDSA-N	320.367	4.555	30	40	DJEB	
O=C(/C=C/c1ccc(Cl)cc1)c1cccc(Br)c1	59444455	UDXQNDVTJFADDK-RMKNXTFCSA-N	321.601	4.999	30	40	DJEB	
C[C@H]1CCc2c(sc(/N=C/c3ccc(N(C)C)cc3)c2C#N)C1	411705	NAAGCSOSLVLPBR-XMOVILSBSA-N	323.465	4.561	30	40	DJEB	
Cc1ccc(C)c(N/C(S)=N\N=C\[C@@H](C)c2ccccc2)c1	13684571	FERQEQHJYIKJII-IYSPOMMRSA-N	311.454	4.791	30	40	DJEB	
C=C(C)C[C@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12	19691572	PNQKGQJZPWPRDM-YCPHGPKFSA-N	320.274	4.942	30	40	DJEB	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CCCC[C@H]4[C@@H]3C(=C)C[C@]21CC	252010201	RPLCPCMSCLEKRS-JOLMYRCBSA-N	310.481	4.870	30	40	DJEB	
Cc1nc(SCc2ccc(C#N)cc2)n(C2CCCC2)c1C	6657492	UQDPUJJWWDJGHU-UHFFFAOYSA-N	311.454	4.779	30	40	DJEB	
C=CCn1c(-c2ccccc2)cs/c1=N\c1ccccc1OC	13563215	AZOSBYCWLKLLCM-VXPUYCOJSA-N	322.433	4.644	30	40	DJEB	
C=CCSc1ccccc1NC(=O)c1cccc2ncccc12	40033806	HRFGWZZOMWCFSC-UHFFFAOYSA-N	320.417	4.765	30	40	DJEB	
N#Cc1ccc(/N=C/c2cccn2-c2ccc(Cl)cc2)cc1	59248563	ASLMEAYOSKMNAA-FYJGNVAPSA-N	305.768	4.753	30	40	DJEB	
CCn1c(C)cc(/C=N/c2cccc(Br)c2)c1C	409065703	IXDQWXKHJAKYIC-LICLKQGHSA-N	305.219	4.638	30	40	DJEB	
Cc1ccc(/C=C/C(=O)c2cc3cc(Cl)ccc3oc2=O)cc1	3911135	DGCMNBVWJPWDLG-SOFGYWHQSA-N	324.763	4.651	30	40	DJEB	
C=CCC1(O)[C@@H](C)[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C	4866069	ZUUADKUWXZZSRS-USNOLKROSA-N	321.464	4.652	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/C(=O)O	40954035	SLMFLTPPPXRYHP-HZCFSAROSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
CC1(C)[C@@H]2CC=C(/C=N/N3C=Nc4c([nH]c5ccccc45)C3)[C@@H]1C2	100797475	STNFZOMPBNSKOK-DFEZSGAQSA-N	318.424	4.622	30	40	DJEB	
COc1cccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)c1	408723415	UDKYYUHTZXOYGP-UDWIEESQSA-N	320.417	4.668	30	40	DJEB	
CCOc1ccc(/N=C/c2ccc(Br)s2)cc1	65061	XVIGHLRNNCUAAI-OQLLNIDSSA-N	310.216	4.660	30	40	DJEB	
CCOc1ccc(Cl)cc1/C=N/c1ccc([N+](=O)[O-])cc1C	409102867	UMPMQFMBNLXVBE-VCHYOVAHSA-N	318.760	4.706	30	40	DJEB	
CCOc1ccc(N/C(=N/c2ccccn2)c2ccccc2)cc1	5584797	ZVUVBNVVHNRKBR-UHFFFAOYSA-N	317.392	4.671	30	40	DJEB	
CCOc1ccccc1/N=C\c1cccn1-c1ccc(OC)cc1	408954456	TUBHKQKRTZMULR-QNGOZBTKSA-N	320.392	4.635	30	40	DJEB	
CCOc1ccc(Nc2nc3c(C)cccc3cc2C#N)cc1	349931	YWRALNFVPUKNRG-UHFFFAOYSA-N	303.365	4.557	30	40	DJEB	
C=CCOP(=O)(OCC=C)Oc1ccc(Cl)cc1Cl	1677164	WHEMEIRTWIEMNG-UHFFFAOYSA-N	323.112	4.886	30	40	DJEB	
CCCCCCCCCCCCNc1ncnc2n[nH]cc12	1718483	AUYFKEODWLYVFZ-UHFFFAOYSA-N	303.454	4.686	30	40	DJEB	
CC(=O)Nc1ccc(/C=N/c2cc(C(C)C)c(O)cc2C)cc1	17288807	IJCIRMZRBXJGSI-RGVLZGJSSA-N	310.397	4.533	30	40	DJEB	
COc1ccc2cc(/C=C3/Cc4ccccc4C3=O)ccc2c1	96766632	XNDLQGDZLNNOIM-WQRHYEAKSA-N	300.357	4.671	30	40	DJEB	
CN1/C(=C\C(=O)c2ccc(Cl)cc2)C(C)(C)c2ccccc21	100987119	CAFOYDMHDVLPAF-PDGQHHTCSA-N	311.812	4.834	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)s1	65314	DOKUESVGSYWHJF-MKMNVTDBSA-N	301.154	4.714	30	40	DJEB	
Cc1ccc(C)c(N/C(S)=N\CCc2c[nH]c3ccccc23)c1	13635824	DIWQOSQDPFLQIR-UHFFFAOYSA-N	323.465	4.725	30	40	DJEB	
C=C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	13671492	CKYVWTCPDMRECD-MUCQQEEJSA-N	316.485	4.515	30	40	DJEB	biogenic
CC1=Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1C)C2	18222266	DSZWRAXXXIOVCE-OAHLLOKOSA-N	316.404	4.914	30	40	DJEB	
CCCCCCCCOc1c(Cl)cc(/C=N\O)cc1OC	408541289	YWEIONOUGKBOMM-PDGQHHTCSA-N	313.825	4.896	30	40	DJEB	
Fc1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)cc1	408722608	MAVJWBUKEYINEB-RGVLZGJSSA-N	308.381	4.798	30	40	DJEB	
C=CCOc1ccc(Cl)cc1/C=N/c1ccc(OC)cc1	8116472	WMRPVYIWBITHKF-XDHOZWIPSA-N	301.773	4.664	30	40	DJEB	
CCCCCCCCCCCCCC[n+]1cccc(C(N)=O)c1	95891202	RGZKWBAIYSCILT-UHFFFAOYSA-O	319.513	4.774	30	40	DJEB	
CN(C)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)o1	408995566	BAUPSJAKHNHKJT-HMMYKYKNSA-N	305.381	4.518	30	40	DJEB	
O/N=C1/CCC=CCCC=CCC[C@@H]1N1CCc2ccccc21	1559628101	ODBCSSSVPUWJFZ-BANQJCBKSA-N	310.441	4.715	30	40	DJEB	
O=C1Nc2ccccc2/C1=N\c1ccc2c(c1)oc1ccccc12	3618086	NXNCVDVDSKCQLM-UHFFFAOYSA-N	312.328	4.659	30	40	DJEB	
O=C(/C=C(\c1ccccc1)C(F)(F)C(F)F)c1cccs1	4536215	ZSDZUOMPLJWIEY-PKNBQFBNSA-N	314.303	4.915	30	40	DJEB	
CC[C@@H](C)c1ccccc1/N=C/c1cc(C)cc([N+](=O)[O-])c1O	5907522	IBHHPLUVLCUOMN-OTGIAGGSSA-N	312.369	4.873	30	40	DJEB	
CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccn3)c2C#N)C1	6323237	NOGMUZWFUSMSCU-AEOXGOBCSA-N	323.465	4.916	30	40	DJEB	
Cc1ccc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)cc1	34286238	DCVXQHQUUAGDBC-XDHOZWIPSA-N	307.422	4.873	30	40	DJEB	
CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC/C(C)=C\C(=O)O	35456295	SLMFLTPPPXRYHP-CDEKWUAPSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
CC/C(=C\C(=O)c1ccc(OC)cc1)Nc1cccc(C)c1C	59489064	UYDABZMOQBULOA-GHRIWEEISA-N	309.409	4.901	30	40	DJEB	
N#CCN(c1ccccc1)c1ccc(Br)cc1Cl	95915849	WFMSWZSXQHEOJS-UHFFFAOYSA-N	321.605	4.764	30	40	DJEB	
O=C(/C=C\Nc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1	100662100	ZKMYVURPDXONPH-KTKRTIGZSA-N	309.262	4.653	30	40	DJEB	
C=C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	118915180	CKYVWTCPDMRECD-DGWDJNBYSA-N	316.485	4.515	30	40	DJEB	
CCOc1ccccc1/N=C\c1cccc(OC)c1OC(C)C	409010489	KRRZWAFFYGWTAL-MOSHPQCFSA-N	313.397	4.632	30	40	DJEB	
Cc1ccc(/N=C/c2ccc(O)c(Br)c2)cc1Cl	409207823	ASTIUFSFYXJHKC-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
N#Cc1ccccc1NC(=O)c1sc2ccccc2c1Cl	130457	UJIPSBANJVWPOU-UHFFFAOYSA-N	312.781	4.679	30	40	DJEB	
FC(F)(F)c1cc(C(F)(F)F)c2nc(C(F)(F)F)[nH]c2c1	2540467	MEEVIQWEFKEULO-UHFFFAOYSA-N	322.130	4.619	30	40	DJEB	
O=C(/C=C/c1ccccc1OC(F)F)c1cc2ccccc2o1	5129482	PWZGSINOQMVASQ-MDZDMXLPSA-N	314.287	4.930	30	40	DJEB	
COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2C)c2ccccc12	5379120	VIKOOVTYTCSKPH-UDWIEESQSA-N	320.348	4.816	30	40	DJEB	
C=CCSc1nc(C23CC4CC(CC(C4)C2)C3)ccc1C#N	5480643	MDOIVGYVELBWJG-UHFFFAOYSA-N	310.466	4.699	30	40	DJEB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/OC(=O)c1cc3ccccc3o1)C2	100075458	PNRLHEDQDUTSJZ-MFXNMELCSA-N	311.381	4.792	30	40	DJEB	
C[C@H](/N=C\c1ccc(N(C)C)cc1)C12CC3CC(CC(C3)C1)C2	100482572	JLJPJDUKAFBQKF-KPHKYCOXSA-N	310.485	4.776	30	40	DJEB	
C=CCN(Cc1cccc(Cl)c1)C(=O)Nc1ccccc1	377084	JPENLHRFMKPUQM-UHFFFAOYSA-N	300.789	4.560	30	40	DJEB	
C#CCOc1ccc(Cl)cc1CNc1ccc(C)c(Cl)c1	409116893	NKNSCHPWHOUWCG-UHFFFAOYSA-N	320.219	4.926	30	40	DJEB	
Cc1nc(SCc2cccc(C#N)c2)n(C2CCCC2)c1C	89547581	IAFYHOZIZNRASA-UHFFFAOYSA-N	311.454	4.779	30	40	DJEB	
CCOc1ccc2ccccc2c1/C=N/c1ccc([N+](=O)[O-])cc1	101667578	MZDWAVAHTWBNHX-DEDYPNTBSA-N	320.348	4.897	30	40	DJEB	
Cc1ccc(/N=C(/CC(C)C)C2C(=O)c3ccccc3C2=O)cc1	104223555	FRIPVDRFRRXTGL-PYCFMQQDSA-N	319.404	4.809	30	40	DJEB	
C[C@H](NC(=O)Nc1ccc(C#N)cc1)c1ccc2ccccc2c1	32779409	UQKSBKIDJXPXDP-AWEZNQCLSA-N	315.376	4.594	30	40	DJEB	
C=CCc1cc(CNc2ccc(CC)cc2)cc(OCC)c1O	409116598	JOZXGWOXUKMRKC-UHFFFAOYSA-N	311.425	4.694	30	40	DJEB	
COc1ccc(-c2ccc3cccc4c3c2C(=O)C=C4)c(OC)c1	4293350	CPPSJIRNBLPTNV-UHFFFAOYSA-N	316.356	4.734	30	40	DJEB	biogenic
CCOc1cccc(N/C=C2\C[C@H](C(C)(C)C)CCC2=O)c1	6026694	CGEFMDXDICYYSI-SZGUKTLCSA-N	301.430	4.796	30	40	DJEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C	30729269	DNZAUZMYWADSJC-OGNRNXDYSA-N	300.486	4.784	30	40	DJEB	biogenic,in-vitro
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O	36378961	JJGYRVZPUJUFTR-SECMTKEISA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
FC(F)(F)C(/C=C/Br)(C(F)(F)F)C(F)(F)F	95707895	DSSNVMZDEOYQBQ-OWOJBTEDSA-N	324.968	4.568	30	40	DJEB	
CC1=Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1F)C2	100129819	QCOWULLMURHNHY-ZDUSSCGKSA-N	320.367	4.744	30	40	DJEB	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(Br)cc1	409355454	CCWKADLAFZRVOY-MDZDMXLPSA-N	320.186	4.549	30	40	DJEB	
CCC(=O)C1=C(Nc2cccc3ccccc23)CC(C)(C)CC1=O	340904	MVDXWKUSIQMLNN-UHFFFAOYSA-N	321.420	4.874	30	40	DJEB	
COc1ccccc1CSc1nc2c(cc1C#N)CCCCC2	377351	YZGIUAYYTRZPOO-UHFFFAOYSA-N	324.449	4.523	30	40	DJEB	
COc1ccccc1/N=C(/S)N(c1ccccc1)C(C)C	13878990	YAZMNBZNHRWSJB-UHFFFAOYSA-N	300.427	4.528	30	40	DJEB	
C(=N/C1=N[C@H](c2ccco2)[C@@H](c2ccco2)S1)\c1ccccc1	59461319	PXKZKEXEVVMXLA-JQXMUZPYSA-N	322.389	4.877	30	40	DJEB	
C#CCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1Cl	408606482	HZTOVKHWWJGLTO-UHFFFAOYSA-N	324.182	4.757	30	40	DJEB	
C=CCn1cc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c2ccccc21	62244515	UJYJWYSRIYLHTR-APWZRJJASA-N	322.452	4.622	30	40	DJEB	
CC1=Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1F)C2	100129815	QCOWULLMURHNHY-CYBMUJFWSA-N	320.367	4.744	30	40	DJEB	
CC(C)c1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1	575358392	LEXNAPVEEZNHSJ-UHFFFAOYSA-N	316.216	4.826	30	40	DJEB	
Cc1cc(/C=N/c2cccc(O)c2)c(C)n1-c1ccc(F)cc1	566599	QDCVYASERPAYPH-CIAFOILYSA-N	308.356	4.689	30	40	DJEB	
CCCC[C@H](CC)C(=O)Nc1sc2c(c1C#N)CCCC2	6043014	UMVPVIWIVPYLRG-LBPRGKRZSA-N	304.459	4.653	30	40	DJEB	
C#CCn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21	12447327	ZADVDBQOCUTSRP-UHFFFAOYSA-N	318.420	4.680	30	40	DJEB	
C=C(C)CSc1nnc(SCc2cccc(C)c2)s1	32674128	WESNHXNBRFWNKH-UHFFFAOYSA-N	308.497	4.807	30	40	DJEB	
C(=C/c1ccco1)\C=N\N(Cc1ccccc1)c1ccccc1	63353392	CVGWGOWFQXWEMM-IAPYGXSLSA-N	302.377	4.985	30	40	DJEB	
CC(C)N1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccccc1	408906385	IYZVSSLAERCRCE-YWKYIXQJSA-N	322.433	4.699	30	40	DJEB	
CC[C@H](C)Oc1ccc(/C=N\c2cccc(O)c2)cc1Cl	409014981	RBHRWFKYJUMOTE-XHEYCZLTSA-N	303.789	4.974	30	40	DJEB	
Cc1ccc(/N=C/c2ccccc2O)c(C(=O)c2ccccc2)c1	509322	HIWSRMLLXOZKPD-HYARGMPZSA-N	315.372	4.682	30	40	DJEB	
Cc1ccccc1N/N=C1/Sc2ccc3ccccc3c2C1=O	4499526	YCWLLFLGTOHDTE-XUTLUUPISA-N	318.401	4.862	30	40	DJEB	
C=C(F)Cc1cc(-c2ccc(O)c(CC(=C)F)c2)ccc1O	98174850	VBYMYUKLCXNRAO-UHFFFAOYSA-N	302.320	4.816	30	40	DJEB	
C=CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1	226257912	VEPVAPUHZYAKMO-VMPITWQZSA-N	323.175	4.996	30	40	DJEB	
CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccccc1	21005958	DLMXOPIIKIXCIM-DEDYPNTBSA-N	322.437	4.604	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N/c2cc(Cl)c(Cl)cc2Cl)o1	46495	NWPKHZPTYBYMMA-PJQLUOCWSA-N	319.531	4.899	30	40	DJEB	
O=C(CCc1ccccc1)ON=C1CCC(c2ccccc2)CC1	69430	NDJYKNHZWLGMPY-UHFFFAOYSA-N	321.420	4.876	30	40	DJEB	
CCCCCCCCC[C@@H](C)COC(=O)CN1CCCCC1	97951763	YVNGBCIYEHIWQC-GOSISDBHSA-N	311.510	4.792	30	40	DJEB	
CSC(=NC#N)Sc1ccc(Cl)cc1C(F)(F)F	256080876	FHFOFCDAKRMXLO-UHFFFAOYSA-N	310.753	4.651	30	40	DJEB	
C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12	103157092	WCTDTSOGXGUCRV-XCJLJZCSSA-N	310.437	4.677	30	40	DJEB	biogenic
COc1cc(N2CCCCC2)ccc1/C=N/c1cccc(F)c1	409231648	DSDYLENFUGGMJV-KGENOOAVSA-N	312.388	4.575	30	40	DJEB	
COc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1O	587274	ZXWULYNFLNBVGB-KGENOOAVSA-N	319.360	4.944	30	40	DJEB	
CCCC(=O)Nc1ccc(/N=C/c2cc(Cl)ccc2O)cc1	5501736	NSELRXNWPRWNHR-YBFXNURJSA-N	316.788	4.535	30	40	DJEB	
CCOc1ccc(Br)cc1/C=N/c1ccc(C)cc1	6963868	CUMPLJJJEUEUGO-WOJGMQOQSA-N	318.214	4.907	30	40	DJEB	
C[C@@H](Nc1oc(/C=C/c2cccs2)nc1C#N)c1ccccc1	8535361	LBYKDIJLHJTCHL-WTNCMQEWSA-N	321.405	4.951	30	40	DJEB	
C=CCc1cc(C(=O)N[C@@H](C)c2ccc(C)cc2C)ccc1OC	30758485	WYWVIXQFBOMREF-INIZCTEOSA-N	323.436	4.532	30	40	DJEB	
Cc1ccc(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1	226209168	NOYZEYHEBRAMFW-UHFFFAOYSA-N	308.384	4.919	30	40	DJEB	
CC1(C)C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21	1744860	VHCIXWBMTZRLND-UVTDQMKNSA-N	307.349	4.542	30	40	DJEB	
CO[C@H](c1ccc(C)cc1)c1c(C)oc2cc(C#N)c(C#N)cc12	78547659	FATONJFRTLXULN-HXUWFJFHSA-N	316.360	4.529	30	40	DJEB	
C/N=C1\S[C@H](c2ccccc2)S[C@H](c2ccccc2)N1C	4313923	NXRDHIHFDYSEAH-NGITZIGVSA-N	314.479	4.782	30	40	DJEB	
COc1cccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)c1	6897888	GQMNYPOMIRUVCM-VMPITWQZSA-N	307.176	4.898	30	40	DJEB	
C=C(C)COc1cccc(C(=O)N[C@H](C)c2ccc(C)cc2C)c1	219790037	YTBODGKHOWWKAL-QGZVFWFLSA-N	323.436	4.749	30	40	DJEB	
Cc1ccc(C(C)C)cc1Oc1c(N)cc(C#N)n1CC(C)C	225886719	SFCFOVQXNSDXAW-UHFFFAOYSA-N	311.429	4.822	30	40	DJEB	
CC[C@@H](C)Oc1ccc(/C=N\c2ccc(OC)nc2)cc1Cl	409012194	JNASBSNCAOKJOJ-FGHSJCFPSA-N	318.804	4.672	30	40	DJEB	
CO/N=C/C1=C(Sc2nc3ccccc3s2)CCCC1	3176353	LBXXSJBJFQBAHW-MHWRWJLKSA-N	304.440	4.849	30	40	DJEB	
Cc1sc2ncnc(N/N=C/c3ccc(C(C)C)cc3)c2c1C	4679902	FEGMJTDRYPPKKO-ZVBGSRNCSA-N	324.453	4.878	30	40	DJEB	
CCn1c(/N=C/c2ccc3ccccc3c2O)nc2ccccc21	5728174	AHSUPPQKRWAIKE-FYJGNVAPSA-N	315.376	4.666	30	40	DJEB	
C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccccc1	6184757	JGIYDDIAVKHADI-DEDYPNTBSA-N	307.422	4.955	30	40	DJEB	
Nc1ccc(Cl)cc1/C(=N/Nc1ccccc1)c1ccccc1	15938902	VNBCHAOILZTKRH-FCDQGJHFSA-N	321.811	4.787	30	40	DJEB	
C=C1CC2(C[C@@H](c3ccccc3)O[C@@H](c3ccccc3)C2)OC1=O	17176262	KYNODWLDEFWGRT-PMSBKCLSSA-N	320.388	4.521	30	40	DJEB	
CC/C(C)=N\Nc1nc2ccc(N3CCCC[C@@H]3C)cc2s1	57328177	QJRVZCHTDNZEJF-QXGSTRBFSA-N	316.474	4.873	30	40	DJEB	
N#Cc1cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)ccn1	117575591	DWFULCSQOATHBS-UHFFFAOYSA-N	316.204	4.658	30	40	DJEB	
Cc1sc(Nc2nc3ccccc3nc2Cl)c(C#N)c1C	523400	UDKHCDZWMFKZQK-UHFFFAOYSA-N	314.801	4.577	30	40	DJEB	
C[C@]1(c2ccc(C#N)cc2)Nc2ccc(Cl)cc2[C@H]2OCC[C@H]21	4726108	BCQBKFAFNVIXKK-BHIYHBOVSA-N	324.811	4.630	30	40	DJEB	
Fc1cccc(Cl)c1/C=N/Nc1ncc(Cl)cc1Cl	7159551	FTAOJDJVBYUVIL-NGYBGAFCSA-N	318.566	4.627	30	40	DJEB	
C[C@@H]1C(=NO)[C@@H](C)[C@H](c2ccccc2)N(N=O)[C@@H]1c1ccccc1	5850830	OKZJJNGCIWTGDK-OHHBCXFOSA-N	323.396	4.568	30	40	DJEB	
CCOc1c(Cl)cc(/C=N/c2ccc(OC)cc2)cc1OC	6958101	XOQUREVQMURDDF-YBFXNURJSA-N	319.788	4.507	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)cc1	13140798	GDBPCJFXZYTIKI-WEVVVXLNSA-N	319.173	4.793	30	40	DJEB	
Cc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1	408913766	UDWLCTSXNVNQNH-QHHAONBESA-N	322.433	4.537	30	40	DJEB	
CC(C)(C)C(=O)/C=C/Nc1ccc(Br)cc1Cl	409094490	FHGLDZGKKFAGLS-VOTSOKGWSA-N	316.626	4.643	30	40	DJEB	
C=C(C)[C@H]1CCC(C)=C1CC(C)(C)COC(=O)c1cccnc1	519358	PMQZKIQYIIZKPZ-QGZVFWFLSA-N	313.441	4.957	30	40	DJEB	biogenic
C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\c1ccccc1	100500456	HEYOVSGWWBOWST-VXPUYCOJSA-N	322.433	4.644	30	40	DJEB	
CCn1c(N/N=C/c2cccc3ccccc23)nc2ccccc21	408692010	BEZMQERRUALGKK-KGENOOAVSA-N	314.392	4.655	30	40	DJEB	
CC(=O)c1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1	46325	VNAYYFPJOUJOGK-QGMBQPNBSA-N	308.164	4.652	30	40	DJEB	
FC(F)(F)c1ccc(Cl)c(N/N=C/c2cccs2)c1	4921039	ZWVAJJLZZLFDTO-REZTVBANSA-N	304.724	4.866	30	40	DJEB	
C=CCOc1ccc(CNC(C)(C)CC(C)(C)C)cc1OC	6857366	LKNIMXJZEKSCKP-UHFFFAOYSA-N	305.462	4.564	30	40	DJEB	
Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/c2ccccc2)o1	408961975	WHAJVUIHZAIUAX-UDWIEESQSA-N	305.333	4.704	30	40	DJEB	
CCOc1cc(C#N)ccc1OCc1ccc(Cl)c(Cl)c1	11944586	OVDYIGPICXXKCZ-UHFFFAOYSA-N	322.191	4.843	30	40	DJEB	
COc1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)c(OC)c1	96767070	IVMJLOYSCCVZMR-WJDWOHSUSA-N	322.404	4.533	30	40	DJEB	
CN(C)c1ccc(-n2cccc2/C=N/c2cccc(Cl)c2)cc1	408949821	CJXKPLHOZSIMJT-KGENOOAVSA-N	323.827	4.947	30	40	DJEB	
COc1cc(/C=C2\CCc3ccccc3C2=O)ccc1OC(C)C	214603	BXKKUXMYVLLPEL-SFQUDFHCSA-N	322.404	4.695	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)O)[C@H](C)CC[C@@]12C	5554072	RNWHJFUXZQBBLK-IKWNAHHTSA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
C=C(C)Cn1c(COc2cc(C)ccc2C)nc2ccccc21	6753154	IJHJWUJYOZWKAZ-UHFFFAOYSA-N	306.409	4.808	30	40	DJEB	
COc1ccc(N/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1	104524821	BQODNKIFCWOZSP-CMDGGOBGSA-N	322.191	4.811	30	40	DJEB	
CC/C(C)=N\Nc1nc2ccc(N3CCCC[C@H]3C)cc2s1	57328180	QJRVZCHTDNZEJF-CQLSMYGBSA-N	316.474	4.873	30	40	DJEB	
C[C@H](C#N)Oc1ccc(/C=C/c2nc3ccccc3s2)cc1	57737691	JMLCYWVLURQFJQ-RUNBWSAHSA-N	306.390	4.758	30	40	DJEB	
C/C(=C/C(=O)O)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@@H]2CC[C@H]1C	67913391	WLZMZARRLMIMRW-NSBVLXCESA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
COc1ccc(-c2nc(C#N)c(SCc3ccccc3)o2)cc1	72427722	BFGSFMZFFWTMKV-UHFFFAOYSA-N	322.389	4.514	30	40	DJEB	
CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	575625507	VRRHHTISESGZFN-MQBSTWLZSA-N	312.453	4.644	30	40	DJEB	biogenic
O/N=C1\CCC=CCCC=CCC[C@@H]1Sc1ccccn1	1559624559	ODPYZSKKUGVOPB-DDKMEGATSA-N	302.443	4.839	30	40	DJEB	
CCCc1nc2c(c3[nH]c4ccccc4c13)/C(=N/O)CC(C)(C)C2	12656580	XPHXXJUHOWBWMH-XQNSMLJCSA-N	321.424	4.819	30	40	DJEB	biogenic
C=CCc1cc(C(=O)Nc2ccc(C(C)C)cc2)ccc1OC	14399871	KRLUXGJPYKVECE-UHFFFAOYSA-N	309.409	4.799	30	40	DJEB	
CCCC/N=C1\S/C(=C/c2ccccc2)C(=O)N1CCCC	35041914	IEVFSWWJMDNLFK-MMGKSUOJSA-N	316.470	4.559	30	40	DJEB	
C/C(=C/C(=O)C(F)(F)F)Nc1ccccc1Oc1ccccc1	100094419	YDUVWCWTKNTWGE-QXMHVHEDSA-N	321.298	4.926	30	40	DJEB	
C/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103530157	JHVMEXGKKKDHDG-NSCUHMNNSA-N	310.106	4.666	30	40	DJEB	
N#Cc1c(N)ncc(-c2ccccc2)c1-c1cccc2ccccc12	408978504	IVBNMONFIWKLRI-UHFFFAOYSA-N	321.383	5.023	30	40	DJEB	
C/C(=N/OC(=O)c1cccc2ccccc12)c1ccc(C)cc1	4577565	LAYHNBZOSFSIHV-QNGOZBTKSA-N	303.361	4.729	30	40	DJEB	
CC(C)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	5384151	RHMWEUQYUAMKJN-GFCCVEGCSA-N	318.486	4.755	30	40	DJEB	
N#Cc1ccc(OCc2ccccc2Cl)c(Br)c1	11994314	YJJYPHCMMFMKOD-UHFFFAOYSA-N	322.589	4.553	30	40	DJEB	
Cc1cccc(N/C=C/C(=O)c2ccc(Br)cc2)c1	32100152	HXIBVCGADGKYTG-MDZDMXLPSA-N	316.198	4.566	30	40	DJEB	
CCN(Cc1cccc2cccnc12)[C@H](C)c1ccc(C#N)cc1	42741875	HEBYVJJHDXLFFY-MRXNPFEDSA-N	315.420	4.690	30	40	DJEB	
C=C1[C@@H]2C[C@@H]3[C@@H](c4ccc5c(c4)CCCN5C)OCC[C@]3(C2)[C@@H]1C	257322965	WIGQHEIMFJUKAT-AJRYFVBISA-N	323.480	4.749	30	40	DJEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1c(Cl)cccc1Cl	620301097	HCUDLCAICXIDAJ-BETUJISGSA-N	324.251	4.636	30	40	DJEB	
CC(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2CCCC3)cc1	16575956	HMHNVBCCBAOPSZ-UHFFFAOYSA-N	315.420	4.681	30	40	DJEB	
C=CCNS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C	22257929	MHHNIOQAJNLPJM-UHFFFAOYSA-N	323.502	4.521	30	40	DJEB	
CC1=CC(C)(C)N(C)c2ccc(/C=N/Nc3ccccc3)cc21	208435885	BPSSZEPRQLRMKH-KGENOOAVSA-N	305.425	4.764	30	40	DJEB	
C=CCSc1ccccc1NC(=O)c1ccc2ccccc2n1	15818748	IUVXMJNQSAVTDH-UHFFFAOYSA-N	320.417	4.765	30	40	DJEB	
CCCCCCCC[C@H]1CCC(=O)c2[nH]c(C)c(OC)c(=O)c21	85733018	SJWGGIJOUKBIPF-AWEZNQCLSA-N	319.445	4.503	30	40	DJEB	biogenic
C/C=C1/C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257593752	WDXRGPWQVHZTQJ-VYCCZORKSA-N	312.453	4.644	30	40	DJEB	biogenic,in-vitro
C(=N\N(Cc1ccccc1)Cc1ccccc1)\c1ccccc1	4991517	GLRHIFIUOXQKIX-JWGURIENSA-N	300.405	4.723	30	40	DJEB	
CC(C)(C)OC(=O)[C@H](c1ccccc1)[C@H](CC#N)c1ccccc1	5383688	QHZPTQSEPTUZJS-RTBURBONSA-N	321.420	4.809	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1	8041363	OJRCZTIKTKMUBH-UHFFFAOYSA-N	321.298	4.523	30	40	DJEB	
C=CCOc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1	8554743	SYDUMRAEHIAKBO-UHFFFAOYSA-N	302.761	4.549	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)c2ccnc(C)c2)cc1	100594731	UJLFJZAYDHXCLB-UHFFFAOYSA-N	311.425	4.970	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)CC[C@@]12C	35465086	SLMFLTPPPXRYHP-OHGCEXCKSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
Oc1ccc(Cl)cc1/C=N/Cc1cccc(C(F)(F)F)c1	44835614	KSOMPIIQQMMGQD-AWQFTUOYSA-N	313.706	4.684	30	40	DJEB	
CCCCCCCCCCCCCC(=O)N(CC#N)CC#N	100925329	DHEQOILFWCBNFY-UHFFFAOYSA-N	305.466	4.563	30	40	DJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc(OC)cc2)C1	408564238	WZWBJVAAQNILRP-BUYIWHAFSA-N	301.430	4.796	30	40	DJEB	
C=CCOc1ccc(CNc2ccc(OCC)cc2)cc1Cl	409110748	GKAGITYASIXKOK-UHFFFAOYSA-N	317.816	4.916	30	40	DJEB	
C=C[C@@H](COC(c1ccccc1)c1ccccc1)N(CC)CC	6384815	QNMZPIDKBWPGTD-FQEVSTJZSA-N	309.453	4.689	30	40	DJEB	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C\CO	35458741	DOYKMKZYLAAOGH-RMHWXYSNSA-N	320.473	4.569	30	40	DJEB	biogenic,in-vitro
Clc1ccc(/C=N/C2=NN(c3ccccc3)CC2)c(Cl)c1	510080	UZWUJJVPFWFMHA-YBFXNURJSA-N	318.207	4.636	30	40	DJEB	
CC(C)[C@H](C(=O)Nc1cccc(C#N)c1)c1ccc(Cl)cc1	6539739	XJZGQIYOASMGNN-KRWDZBQOSA-N	312.800	4.590	30	40	DJEB	
c1ccc(/N=C(/CNc2ccccc2)Nc2ccccc2)cc1	12588351	XOJCLXSBWHIEGH-UHFFFAOYSA-N	301.393	4.941	30	40	DJEB	biogenic,in-vitro
FC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)C(F)(F)F	103526408	QBMQNGQNKOMNLZ-UHFFFAOYSA-N	316.085	4.797	30	40	DJEB	
O=C1ON(c2ccccc2)[C@H](c2ccccc2)N1c1ccccc1	522111	HAPZNYGVYRMXGW-LJQANCHMSA-N	316.360	4.764	30	40	DJEB	
Oc1ccc2ccccc2c1/C=N\Nc1ccc2ccccc2n1	5010916	TWWDFHURQFXRJN-BKUYFWCQSA-N	313.360	4.540	30	40	DJEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1c2ccccc2CCc2ccccc21	16524865	MRJNCRPNZUXING-FXTRCXMLSA-N	318.420	4.552	30	40	DJEB	
Cc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1Cl	575357946	MINFOZBUAAQHLM-UHFFFAOYSA-N	322.607	4.664	30	40	DJEB	
C(=N/c1ccc(NC2CCCCC2)cc1)\c1ccc2c(c1)OCO2	5338116	KWLXXOBFCRLXNB-FYJGNVAPSA-N	322.408	4.911	30	40	DJEB	
N#C[C@H](NC1CCCCC1)c1ccccc1OCc1ccccc1	16848725	AXHKPQXIABWXND-FQEVSTJZSA-N	320.436	4.753	30	40	DJEB	
CCCCCCCCCC[C@@H](Oc1ccc(O)cc1)C(=O)O	59608736	UOJDISRVTKZVEW-QGZVFWFLSA-N	308.418	4.755	30	40	DJEB	
CCOc1ccc(/N=C/c2c(Cl)cccc2Cl)c(O)c1	100344895	KJRJCLGGJCCECD-GIJQJNRQSA-N	310.180	4.848	30	40	DJEB	
CC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	118932175	WPYJZLXFDIBWTK-OYFJFRIHSA-N	316.485	4.515	30	40	DJEB	
C=C[C@H](C)[C@@H](CC)CC[C@H](O)c1ccnc2ccc(OC)cc12	584578846	WDFZEMKHSIBHFV-AVYPCKFXSA-N	313.441	4.905	30	40	DJEB	
C=CCc1cccc(/C=N/c2sc3c(c2C#N)CCCC3)c1O	295629	KXYVKWIQJDJPNI-CIAFOILYSA-N	322.433	4.683	30	40	DJEB	
C#CCOc1ccc2ccccc2c1/C=N/c1ccc(OC)cc1	8116357	HFGXJDRCYBNLJO-PXLXIMEGSA-N	315.372	4.611	30	40	DJEB	
CCOc1ccc2ncc(C#N)c(Nc3ccc(CC)cc3)c2c1	16840753	VNOBNPIXVINNHO-UHFFFAOYSA-N	317.392	4.811	30	40	DJEB	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@]21CCCO1	263609213	UVAQHLGVSKJLTI-QMFSVNIWSA-N	314.469	4.677	30	40	DJEB	
C=CCOc1ccc(/C=N/c2ccccc2OC)c(OCC=C)c1	2489615	QUKDBLRVGILBIV-RCCKNPSSSA-N	323.392	4.575	30	40	DJEB	
CCc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1	13140796	WXZYWSSRAAPJPI-ZHACJKMWSA-N	315.210	4.908	30	40	DJEB	
COc1ccc(/C=N/C=C2\c3ccccc3-c3ncccc32)cc1	17264814	BRWAPSIXNXMQBF-WMUVQIOQSA-N	312.372	4.579	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2cccc(SC)c2)cc1	51318793	OYUGFAWBFHWXEI-VAWYXSNFSA-N	313.422	4.616	30	40	DJEB	
O=C(/C=C/c1ccc(F)cc1)c1ccc(Br)s1	4317030	IYGPXROOLTXOKC-ZZXKWVIFSA-N	311.175	4.546	30	40	DJEB	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=S)Nc2ccc(C)cc2)C1	8685043	JADJHGIDYHYEFB-WATITHJCSA-N	313.470	4.570	30	40	DJEB	
CCN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1	21722492	FDCBBKITRZVKQS-LJQANCHMSA-N	324.449	4.748	30	40	DJEB	
O=C(/C=C/Nc1ccc(F)cc1)c1cnc(-c2ccccc2)s1	100417131	YQMIJBXZBLHKCA-ZHACJKMWSA-N	324.380	4.758	30	40	DJEB	
N#CC[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccccc1Cl	1242540	QXDFZANLBZREDS-OAHLLOKOSA-N	320.175	4.805	30	40	DJEB	
COc1ccc(-c2csc(N/N=C/[C@@H]3CC=CCC3)n2)cc1	6182109	XFPOHVQKFSXJCQ-VBEHJTROSA-N	313.426	4.573	30	40	DJEB	
Clc1ccc(/C=N/NC2=Nc3cccc4cccc2c34)cc1	6438304	XENULQMMYLDKJI-RGVLZGJSSA-N	305.768	4.509	30	40	DJEB	
CC(C)CCn1c(Sc2ncccc2C#N)nc2ccccc21	12693231	OYZVTEAHBGHHIQ-UHFFFAOYSA-N	322.437	4.500	30	40	DJEB	
C=CCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1	2187129	UGWRSKFXYPQFRV-UHFFFAOYSA-N	321.376	4.513	30	40	DJEB	
Cc1ccc(NCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1	2567005	UXNGXIFMTQPTLV-UHFFFAOYSA-N	321.211	4.578	30	40	DJEB	
C=CCOC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1	226257950	WHEGURQGARNMAG-VQHVLOKHSA-N	323.175	4.996	30	40	DJEB	
C=CCc1cc(C=O)ccc1OCc1ccc2ccccc2c1	408857062	KRGCQEIBNZWLQK-UHFFFAOYSA-N	302.373	4.960	30	40	DJEB	
CCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1OC	6959188	LOQRLWJQOZZATP-YBFXNURJSA-N	303.789	4.806	30	40	DJEB	
Cc1c(C#N)sc(/N=N/c2ccc(O)c(Cl)c2)c1C#N	16249588	ASYYIKWSTSYRJA-ISLYRVAYSA-N	302.746	4.574	30	40	DJEB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/OC(=O)c1cc3ccccc3o1)C2	100075452	PNRLHEDQDUTSJZ-LMWGIZINSA-N	311.381	4.792	30	40	DJEB	
Cc1cc2nc(CCCC#N)n(Cc3ccccc3)c2cc1C	225294431	HXGSZNBFYRGHNY-UHFFFAOYSA-N	303.409	4.548	30	40	DJEB	
Cc1cc(Br)ccc1N/C=C/C(=O)c1cccs1	409355778	DTVGWGQUIUDDQQ-VOTSOKGWSA-N	322.227	4.628	30	40	DJEB	
CCCCCCCCC(=O)Nc1ccccc1C(=O)OCC	2083913	UAHCJSFDQKSAKC-UHFFFAOYSA-N	305.418	4.552	30	40	DJEB	
C=CCN(CC=C)C(=O)c1sc2cc(C)ccc2c1Cl	5619074	ODLJGIBGEQKZAU-UHFFFAOYSA-N	305.830	4.677	30	40	DJEB	
Cc1cccc(N/C(S)=N\N=C(\c2ccccc2)C(C)C)c1	13545059	GRARRFKKPVGCEF-LVZFUZTISA-N	311.454	4.753	30	40	DJEB	
Clc1ccc(CO/N=C2/COc3ccc4ccccc4c32)cc1	100914079	HWOALHDEMATNIH-FXBPSFAMSA-N	323.779	4.807	30	40	DJEB	
N#Cc1ccccc1CO/N=C/c1ccc(-c2ccccc2)cc1	408593515	AHJQBDUIHLWUTP-HZHRSRAPSA-N	312.372	4.776	30	40	DJEB	
C=CCc1cc(CNc2ccccc2CC)cc(OC)c1OC	409112299	FSUUOVMMBKPJBA-UHFFFAOYSA-N	311.425	4.607	30	40	DJEB	
S=c1[nH]nc(C2CCCCC2)n1/N=C\c1ccc(Cl)cc1	1308187	HUCLVAVFELXLDO-YVLHZVERSA-N	320.849	4.524	30	40	DJEB	
CC/C(C)=N/Nc1nc(C)nc2sc(-c3ccccc3)cc12	5166310	DLPGRTSTIDZVBB-RGVLZGJSSA-N	310.426	4.865	30	40	DJEB	
Oc1ccc(Cl)cc1/C=N/c1cccc(Br)c1	5273504	IZQOWRMNVPVGLD-LZYBPNLTSA-N	310.578	4.559	30	40	DJEB	
Oc1c(Cl)cc(Br)cc1/C=N/c1ccccc1	226616	WXKOVRUAIGZZHB-LZYBPNLTSA-N	310.578	4.559	30	40	DJEB	
N#C[C@@H](c1ccc(Cl)cc1Cl)c1cnnc2ccccc12	4656132	UOGZCJVLIVFLOZ-ZDUSSCGKSA-N	314.175	4.592	30	40	DJEB	
CCCOC(=O)c1ccc(/N=C/c2ccc(SC)cc2)cc1	4119261	OPFXUQVOPMTAGS-CPNJWEJPSA-N	313.422	4.726	30	40	DJEB	
O=C(/C(=C\NCc1ccccc1)c1ccccc1)c1ccccc1	4262704	WEYSYDDEAWOZIY-FXBPSFAMSA-N	313.400	4.700	30	40	DJEB	
C=CCNCc1cc(Cl)ccc1OCc1ccccc1Cl	6855862	NIYXVBUFAITNTJ-UHFFFAOYSA-N	322.235	4.848	30	40	DJEB	
Clc1ccc(CO/N=C2\c3ccccc3-c3ncccc32)cc1	12338471	AYGQENUKRRTPFC-ZBJSNUHESA-N	320.779	4.685	30	40	DJEB	
COc1ccc(Cl)cc1/N=C/c1ccc(N2CCCC2)cc1	198081214	UVOLIILWAJPSJT-DEDYPNTBSA-N	314.816	4.699	30	40	DJEB	
COC(=O)c1ccccc1-c1ccc(/C=N/c2ccc(C)cc2)o1	574684	BSCYJIKSYAQYBD-FYJGNVAPSA-N	319.360	4.792	30	40	DJEB	
CC/N=C(/S)Nc1ccc(N(c2ccccc2)C(C)C)cc1	13479185	ROCHHJNADQTSRD-UHFFFAOYSA-N	313.470	4.951	30	40	DJEB	
Clc1ccc(N/N=C/c2cccc(Br)c2)cc1	4647141	AJHCDEGCGALQNX-CXUHLZMHSA-N	309.594	4.549	30	40	DJEB	
O=[N+]([O-])c1cccc(S/N=C\c2c(O)ccc3ccccc23)c1	17021634	CZKNPCSWNBMVTO-WQRHYEAKSA-N	324.361	4.580	30	40	DJEB	
C=C1[C@H](C)[C@@]23CCO[C@H](c4ccc(-n5cccn5)cc4)[C@H]2C[C@@H]1C3	257256730	KMQRSQXKWMKNMP-FTYIMXBMSA-N	320.436	4.552	30	40	DJEB	
C#CCOc1c(Cl)cc(CNc2ccc(C)cc2)cc1Cl	409116718	LMPFEVVSAHVLII-UHFFFAOYSA-N	320.219	4.926	30	40	DJEB	
C=C(C)c1cccc(C(C)(C)NC(=O)NC2CCCCC2)c1	3166596	JCMIRMANEDRRCT-UHFFFAOYSA-N	300.446	4.587	30	40	DJEB	
CCOc1cc(/C=C/C(=O)c2ccc3ccccc3c2)ccc1O	5872194	YWMKLQATSJXARD-YRNVUSSQSA-N	318.372	4.840	30	40	DJEB	
COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@H](S)[C@]3(C)CC[C@@H]21	8581328	HBZMJQDNLJCESO-VPAKFMSCSA-N	302.483	4.850	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc3c(c2)Cc2ccccc2-3)cc1	18169663	MXWZUMQQPOAIOP-FYJGNVAPSA-N	314.344	4.917	30	40	DJEB	
Clc1ccc(/C=N\CC/N=C\c2ccc(Cl)cc2)cc1	100399423	VMWYCJFPSDIEJB-YZLQMOBTSA-N	305.208	4.531	30	40	DJEB	
CC(=O)C1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2C1	118931967	WMGRPBXJTKDUHJ-MQWPULPWSA-N	316.485	4.515	30	40	DJEB	
CCN(CC)c1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1	197698108	DMHHIPASBKOKIB-OQKWZONESA-N	321.468	4.884	30	40	DJEB	
O=C(/C=C/c1ccc(O)cc1)c1ccc2c3c(cccc13)CC2	6996114	DYSXJYKEFQSRHZ-AWNIVKPZSA-N	300.357	4.540	30	40	DJEB	
C=CCOc1ccc(/C=N/c2ccc(CC)cc2)cc1OCC	8084879	MJBJAZPBGGJTOS-RCCKNPSSSA-N	309.409	4.963	30	40	DJEB	
CCCC/N=C1\S/C(=C\c2cccs2)C(=O)N1CCCC	109597139	AWTZZVPSKHPPSY-LEGDJLHISA-N	322.499	4.621	30	40	DJEB	
N#Cc1cccc(NC(=O)c2cc3c(Cl)cccc3s2)c1	7979364	REVLHFJVZXAOAC-UHFFFAOYSA-N	312.781	4.679	30	40	DJEB	
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Cc2cccc3cccc1c23	20494389	BVWDWIKDKHCRAI-LFIBNONCSA-N	315.328	4.570	30	40	DJEB	
C=C[C@H](CC(=O)N1C[C@H](C)[C@@H]1c1ccccc1)c1ccccc1	95976170	GEEONDJHWOILGR-CSODHUTKSA-N	305.421	4.566	30	40	DJEB	
C=CCc1cc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)ccc1OC	218658846	HDOORJLBHPRFKK-INIZCTEOSA-N	323.436	4.532	30	40	DJEB	
Cc1cccc(-n2c(C)cc(/C=N/c3ccc(O)cc3)c2C)c1	408760366	XKTHTJHHIYAWGD-FYJGNVAPSA-N	304.393	4.859	30	40	DJEB	
COc1ccc(/N=C/c2cc3ccc(C)cc3nc2Cl)cc1	3220539	ZZJZHRJAPTYZFF-RGVLZGJSSA-N	310.784	4.956	30	40	DJEB	
O=C1CCCCC/C1=N\Nc1ccc(OCc2ccccc2)cc1	12437098	WZQMGSNYHIAFHE-ZBJSNUHESA-N	322.408	4.567	30	40	DJEB	
N#CCCSc1ncnc2scc(-c3ccc(F)cc3)c12	12948788	UTISOACPAXVSJN-UHFFFAOYSA-N	315.398	4.503	30	40	DJEB	
O/N=C1\C[C@H](c2ccccc2)Oc2c(Cl)ccc(Cl)c21	41124547	UYCWOYYIUAVETI-RNEAKCBISA-N	308.164	4.696	30	40	DJEB	
COc1cc(/C=N/c2ccc3c(c2)Cc2ccccc2-3)ccc1O	104180826	YNDUDKJRXIJBOY-LPYMAVHISA-N	315.372	4.723	30	40	DJEB	
C=CCOc1ccc(C(=O)N[C@@H](CC)c2ccc(C)cc2C)cc1	219643556	JCTWECAOEDQEKA-FQEVSTJZSA-N	323.436	4.749	30	40	DJEB	
Cc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(C)c1	5660150	RBKKKJWFRWVLQY-SRZZPIQSSA-N	309.800	4.951	30	40	DJEB	
C=CCNCc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1	20158583	PGFCKFYQCQLXHS-UHFFFAOYSA-N	315.722	4.894	30	40	DJEB	
Oc1ccc(/C=N/c2ccccc2/N=C/c2ccc(O)cc2)cc1	59457229	OIKUWXTZBMCQSJ-JFMUQQRKSA-N	316.360	4.599	30	40	DJEB	
C=CCc1cc(CNc2ccc(C)cc2C)cc(OC)c1OC	409110228	UPLYMFMNHZCLSG-UHFFFAOYSA-N	311.425	4.661	30	40	DJEB	
N#C[C@H](Nc1ccccc1)c1ccc(OCc2ccccc2)cc1	532693	PXOWOUCLDMMVHL-NRFANRHFSA-N	314.388	4.942	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)o1	4293271	GQPHEMKAWAABAX-VQHVLOKHSA-N	323.304	4.652	30	40	DJEB	
Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1ccccc1	17819840	SGWIFFWGBKQRFS-XDHOZWIPSA-N	307.422	4.928	30	40	DJEB	
Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N=C2	100420891	IQPJAHDQRHPYMH-AWEZNQCLSA-N	302.377	4.524	30	40	DJEB	
CCOc1ccc(/N=C/c2ccc(OCC)c(OCC)c2)cc1	103948928	VFVIXQMIMOKGGC-XSFVSMFZSA-N	313.397	4.633	30	40	DJEB	
CCN(CC)c1ccc(/C=N/Nc2ccc3ccccc3n2)cc1	4116130	DPFNUQGYXAWGLO-RCCKNPSSSA-N	318.424	4.527	30	40	DJEB	
Cc1ccc2[nH]c(C)c(/C=N/Nc3nc4ccccc4s3)c2c1	5101077	NOVJVTWSDIFOFF-VXLYETTFSA-N	320.421	4.840	30	40	DJEB	
CCCC[C@@H](CC)C(=O)Nc1sc2c(c1C#N)CCCC2	6042828	UMVPVIWIVPYLRG-GFCCVEGCSA-N	304.459	4.653	30	40	DJEB	
C/C(=N\NCc1c(Cl)cccc1Cl)c1ccc(C)cc1	13586048	BOVUTXIXOFHPGY-UDWIEESQSA-N	307.224	4.816	30	40	DJEB	
O=C1/C(=C\c2csc(-c3ccccc3)n2)Cc2ccccc21	96766643	UEXUKPGPBUNKID-PTNGSMBKSA-N	303.386	4.633	30	40	DJEB	
CN(Cc1cc(C#N)ccc1F)Cc1cccc(Cl)c1Cl	57681179	LRZLVQAXALJUSH-UHFFFAOYSA-N	323.198	4.636	30	40	DJEB	
CSc1nc2c(c(-c3ccc(C(C)C)cc3)c1C#N)CCC2	75343936	ULUPXCHAZPNMIB-UHFFFAOYSA-N	308.450	4.954	30	40	DJEB	
CCCCCn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1	225888835	IPHRWLTUOLJYEG-UHFFFAOYSA-N	319.861	4.937	30	40	DJEB	
C=CCn1c(C)c(/C=N/c2oc(C)c(C)c2C#N)c2ccccc21	409160756	IYBXLPBQXJWEJC-WSDLNYQXSA-N	317.392	4.968	30	40	DJEB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\OC(=O)c1cc3ccccc3o1)C2	16192407	PNRLHEDQDUTSJZ-NUUZKHEPSA-N	311.381	4.792	30	40	DJEB	
C(=N\Nc1ccccc1)\C(=N\Nc1ccccc1)c1ccccc1	100214721	PAOZABFHQVNJMH-JPVVWYJXSA-N	314.392	4.601	30	40	DJEB	
C=CCOc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1	225464923	VONRXHOHMWRWPC-UHFFFAOYSA-N	318.829	4.714	30	40	DJEB	
CC(C)CCNc1cc(C(C)C)c(C#N)c2nc3ccccc3n12	91879	XHPPZEVMOZZRPH-UHFFFAOYSA-N	320.440	4.941	30	40	DJEB	
Fc1ccc(N/N=C/C2=C(Cl)c3ccccc3CC2)cc1	4060533	YCZVSVBBEOLBNW-RGVLZGJSSA-N	300.764	4.820	30	40	DJEB	
C[C@H]1CCC[C@H](C)N1/N=C/c1ccc(-c2ccc(F)cc2)o1	5560548	SHKGEENZDCAXKB-BXNZEIDJSA-N	300.377	4.683	30	40	DJEB	
Cc1nc2ccccc2c(N)c1C(=O)/C=C/c1ccc(Cl)cc1	17056319	OBKZRPXRKSJICF-DHZHZOJOSA-N	322.795	4.675	30	40	DJEB	
O=[N+]([O-])c1ccc(NN=C2CCC(c3ccccc3)CC2)cc1	20754417	VMVMIHPRQRPTNJ-UHFFFAOYSA-N	309.369	4.721	30	40	DJEB	
CCOc1ccc(Nc2c(C#N)cnc3ccc(CC)cc23)cc1	23119223	ANMKDQKFZGPNFZ-UHFFFAOYSA-N	317.392	4.811	30	40	DJEB	
C=CCOC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1	226256326	JBZDEMRJAIVZDF-VQHVLOKHSA-N	302.757	4.651	30	40	DJEB	
C=CC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C[C@]21CC	263596358	FONGKBHEMRCMIW-CBPXPLCBSA-N	324.464	4.666	30	40	DJEB	
Cc1ccc(/N=C/c2cccn2-c2cccc(C(=O)O)c2)cc1C	409085542	DHJXXVDYFPRJRP-FYJGNVAPSA-N	318.376	4.543	30	40	DJEB	
CCOc1cc2c(cc1/C=N\c1cc(Cl)ccc1C)OCO2	409107679	SLSFLCHOZPZZCT-OCKHKDLRSA-N	317.772	4.526	30	40	DJEB	
CCCCC/C(=N\O)c1ccc(OCc2ccccc2)cc1O	5417777	FNLRTKJLXTWNLU-CZIZESTLSA-N	313.397	4.730	30	40	DJEB	
CCc1ccc(/N=C2\CCCN2C(=O)Nc2ccccc2)cc1	16778107	IMSHKNMPURCEKS-CZIZESTLSA-N	307.397	4.607	30	40	DJEB	
C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1ccc2ccccc2c1	32779408	UQKSBKIDJXPXDP-CQSZACIVSA-N	315.376	4.594	30	40	DJEB	
C=CCSc1nc(SCC=C)c2c3c(sc2n1)CCC3	4611932	PRNWNLZSFMYJFU-UHFFFAOYSA-N	320.508	4.736	30	40	DJEB	
Cc1ccccc1-c1nc(C#N)c(NCc2ccccc2Cl)o1	536242	SPKPVHMTDBCLMB-UHFFFAOYSA-N	323.783	4.787	30	40	DJEB	
CCN(CC)c1ccc(/C=C2/Sc3ccccc3C2=O)cc1	63599	JJJKYUNFYMLECP-QGOAFFKASA-N	309.434	4.862	30	40	DJEB	
COc1ccc(C(=O)/C=C/Sc2ccc(F)cc2Cl)cc1	2385161	GPRGRSVHNRWNAQ-CMDGGOBGSA-N	322.788	4.976	30	40	DJEB	
C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1	4923004	CRNVPXJLSFXOAS-CPNJWEJPSA-N	305.337	4.584	30	40	DJEB	
CCCCCCCCCCNC(=O)/C=C/c1ccc(OC)cc1	97941821	DACJGWPFDCEWDW-DTQAZKPQSA-N	317.473	4.965	30	40	DJEB	biogenic
c1ccc(C2CCC(=NNc3nc4ccccc4[nH]3)CC2)cc1	5696229	XMBNAVAJZCPKQH-UHFFFAOYSA-N	304.397	4.689	30	40	DJEB	
O/N=C(/c1ccc(F)cc1)[C@H]1C[C@@H]1c1c(F)cccc1Cl	13143096	JCXMNOYJSMDBBD-ZXXLURAQSA-N	307.727	4.600	30	40	DJEB	
C=CCN(C(=O)c1occc1C)c1nc(-c2ccccc2)cs1	21668592	BIHZPDIVCPYDSD-UHFFFAOYSA-N	324.405	4.544	30	40	DJEB	
CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC/C(C)=C/C(=O)O	35465095	SLMFLTPPPXRYHP-PKDXUVDFSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
CC[C@H](C)c1ccc(/N=C\c2cc3c(cc2OC)OCO3)cc1	409065988	ADCSNTLCGRVRTJ-GHOUAXAESA-N	311.381	4.688	30	40	DJEB	
CCOc1ccc(Cl)cc1/C=N\c1ccccc1OCC	409105604	JAMLLCKVQFFWSR-UNOMPAQXSA-N	303.789	4.888	30	40	DJEB	
CCN(CC)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1	1556894	RUPYBKQBTCRLEJ-OBGWFSINSA-N	305.421	4.745	30	40	DJEB	
N#C/N=C(/Nc1ccccc1)SCc1c(F)cccc1Cl	6529078	LIJVECORXYXYLU-UHFFFAOYSA-N	319.792	4.661	30	40	DJEB	
CCOc1ccc(/N=C/c2cc(Cl)ccc2OCC)cc1	6962365	VNRQIOKDXJMWDS-XDHOZWIPSA-N	303.789	4.888	30	40	DJEB	
C=C[C@@]1(C)C[C@H](C=C(C)C)Oc2c1c(=O)oc1cccc(C)c21	14677686	NJVADEFPOCMONF-XOBRGWDASA-N	310.393	4.662	30	40	DJEB	biogenic,in-vitro
Cc1ccc(-c2csc(N/N=C/c3ccccc3)n2)c(C)c1	4957168	DNNLVNRZQCKVEV-YBFXNURJSA-N	307.422	4.873	30	40	DJEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1Cl	5070820	SQQQSYWRALCCLB-AWQFTUOYSA-N	319.195	4.706	30	40	DJEB	
O=C1/C(=C/c2ccsc2)CSC/C1=C/c1ccsc1	48314154	FGVZVWVANXBFDY-FUJGBLOQSA-N	304.461	4.593	30	40	DJEB	
CCCCCCCCCCCCCCCCNC(=S)NN	104348818	YZBAYGLQEXKGFL-UHFFFAOYSA-N	315.571	4.806	30	40	DJEB	
N#Cc1ccc(/C=C(/C(=O)c2ccccc2)c2ccccc2)cc1	5810702	QVERZGUSXAQUEQ-RCCKNPSSSA-N	309.368	4.982	30	40	DJEB	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]32C)O1	257454873	JJZSRKRSWWPWCJ-MXFTUIMMSA-N	306.490	4.714	30	40	DJEB	biogenic,in-vitro
C=C(C)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1	488890	MKPHGAJFBAFJPH-UHFFFAOYSA-N	306.361	4.723	30	40	DJEB	biogenic
C=C1CCCC[C@H]1C(C(=O)O)(c1ccccc1)c1ccccc1	1727323	UVUNHKAPLBKASW-LJQANCHMSA-N	306.405	4.804	30	40	DJEB	
Cc1ccc2ccccc2c1C[N+](C)(C)CC#Cc1ccccc1	3118143	XUIMKYCWGMPGEW-UHFFFAOYSA-N	314.452	4.776	30	40	DJEB	
CC(/N=N/c1ccc(O)cc1)=N\Nc1nc2ccccc2s1	4808294	HZBIAHWTYAPGNG-PLZFDSBDSA-N	311.370	4.531	30	40	DJEB	
Cc1ccc(-c2ccc(/C=N/c3ccccc3)o2)cc1C(=O)O	408844318	HXOJFFRBYRWUMF-UDWIEESQSA-N	305.333	4.704	30	40	DJEB	
C=CCSc1nc(NCC)c2c3c(sc2n1)C[C@H](C)CC3	5672456	KWVMMBYFOKSQSF-SNVBAGLBSA-N	319.499	4.526	30	40	DJEB	
C(=N/Nc1ccccn1)\c1c(-c2ccccc2)[nH]c2ccccc12	5694466	OYYHXSKUSLQMSQ-HYARGMPZSA-N	312.376	4.676	30	40	DJEB	
CC1=Cc2c(C#N)c(N)c(C#N)c(-c3ccccc3)c2C(C)(C)C1	16607295	CIMCMGYVLDVYPS-UHFFFAOYSA-N	313.404	4.764	30	40	DJEB	
C[C@@H](C#N)Sc1nc(-c2cccs2)c(-c2cccs2)[nH]1	23885373	NJBJDZNCMLPRMG-VIFPVBQESA-N	317.464	4.871	30	40	DJEB	
CC(C)c1ccc(C(=O)/C=C/Nc2cc(F)ccc2F)cc1	51318668	HTYSYGFWFBUNCL-MDZDMXLPSA-N	301.336	4.897	30	40	DJEB	
C=C1CCC[C@@H]2[C@@](C)(CC3=CC(=O)C=CC3=O)[C@@H](C)CC[C@@]12C	85738243	NXIFNLNXFPAWTO-ZEWNOJEFSA-N	312.453	4.810	30	40	DJEB	
O=C(/C=C/Nc1cccc(O)c1)c1ccc(Cl)c(Cl)c1	101381264	RCUQWIXFQIVFGZ-VOTSOKGWSA-N	308.164	4.508	30	40	DJEB	
CN(C)c1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1	101670263	SHNJCBATXVDZCQ-XDHOZWIPSA-N	307.422	4.627	30	40	DJEB	
CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	118932174	WPYJZLXFDIBWTK-QCQJMWNZSA-N	316.485	4.515	30	40	DJEB	
CCc1cccc2c(C#N)cn(CCOc3ccc(Cl)cc3)c12	409193154	DAWPUYBKOVAVHC-UHFFFAOYSA-N	324.811	4.808	30	40	DJEB	
COc1cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1O	5156307	BYOPLBKJBNAGFZ-ZZXKWVIFSA-N	323.175	4.604	30	40	DJEB	
C=CCCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1O	28628568	OLSKSNNOTJQOSL-UHFFFAOYSA-N	320.389	4.546	30	40	DJEB	
CC1=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CC[C@@H]2CC1=O	118929305	TVTSDURKYARCML-DGONOLKGSA-N	316.485	4.515	30	40	DJEB	
N#Cc1ccc2ccn(Cc3ccc(Cl)cc3Cl)c2c1	216945405	GSDJTYINQVFVSH-UHFFFAOYSA-N	301.176	4.868	30	40	DJEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(N2CCCCC2)cc1	408959858	HCHNFISFWXYVMI-XSFVSMFZSA-N	323.396	4.644	30	40	DJEB	
C[C@H](CC#N)Sc1ccccc1NCc1ccccc1C#N	109002087	OHCVAZAHWKTEGX-CQSZACIVSA-N	307.422	4.565	30	40	DJEB	
CCOc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N	42604	WNZKWMNXHBPUIN-UHFFFAOYSA-N	314.388	4.994	30	40	DJEB	
COc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)c2ccccc12	65566	HFGMWTHOCQFYQH-XDHOZWIPSA-N	306.321	4.507	30	40	DJEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc(C)cc2O)C1	408562697	AGJILZRHPLJASE-OKFGHLOFSA-N	301.430	4.802	30	40	DJEB	
Oc1ccc2ccccc2c1/C=N/Nc1ccc2ccccc2n1	4678236	TWWDFHURQFXRJN-FYJGNVAPSA-N	313.360	4.540	30	40	DJEB	
O=C1C(Nc2ccccc2)=C/C(=N\c2ccccc2)c2ccccc21	17156179	QOTVFAGFCXDHJR-BSYVCWPDSA-N	324.383	5.000	30	40	DJEB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1nc3ccccc3s1)C2	100261887	WCXFXJVDGMDUHM-KPZWWZAWSA-N	312.438	4.617	30	40	DJEB	
CCCCCCCCCCOCCCC(=O)CCCC(=O)O	101673724	PNRKYRVAZPTIST-UHFFFAOYSA-N	314.466	4.748	30	40	DJEB	
N#Cc1c(/N=C/c2c(F)cccc2F)sc2c1CCCC2	3530423	GPJXWELIHHZKEE-AWQFTUOYSA-N	302.349	4.527	30	40	DJEB	
Cc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)s1	4868823	LAXVCPSNZRIZKI-GIJQJNRQSA-N	301.802	4.704	30	40	DJEB	
COc1cccc(/C=C/C(=O)c2ccc(C(C)C)cc2)c1OC	7714228	MIHMOWSJNJWAMZ-OUKQBFOZSA-N	310.393	4.723	30	40	DJEB	
CN(C(=O)c1ccccc1-c1ccccc1C#N)c1ccccc1	21706735	FMZKBYNOKNWNEB-UHFFFAOYSA-N	312.372	4.502	30	40	DJEB	
CC1(C)CC(=O)C=C(/C=C/Nc2ccc(C(F)(F)F)cc2)C1	100098514	GHXZPXLNJFGABK-BQYQJAHWSA-N	309.331	4.947	30	40	DJEB	
CSc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1	49913	VBHYMGVKAJHJOU-RQZCQDPDSA-N	302.399	4.908	30	40	DJEB	
Fc1ccccc1/C=N/Nc1cc(C(F)(F)F)ccc1Cl	4919862	PVNDYLQDRZJBHF-DNTJNYDQSA-N	316.685	4.944	30	40	DJEB	
CCOc1ccc(/C=N/c2ccccc2)cc1Br	6963919	KIMKHZFOXGNPEQ-GZTJUZNOSA-N	304.187	4.598	30	40	DJEB	
C=CCC1(CC=C)CCN1Cc1c(C2CC2)[nH]c2ncccc12	72393727	IYDOJCRVCRSTMT-UHFFFAOYSA-N	307.441	4.537	30	40	DJEB	
Clc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1	13114169	XWEIYTPGPYQXED-UDWIEESQSA-N	321.767	4.998	30	40	DJEB	
COc1ccc(-n2cccc2/C=N\c2cc(C)ccc2C)cc1	408848638	RMGQYSRGZBGTSE-STZFKDTASA-N	304.393	4.853	30	40	DJEB	
CCOc1cc(/C=N/c2ccc(C)cc2)cc(Cl)c1OC	6959162	SSDNELZLLUHGEO-YBFXNURJSA-N	303.789	4.806	30	40	DJEB	
Cc1ccc(/N=C(/S)Nc2cccc3cnccc23)c(C)c1	13684491	FETDVWAKLVFMDM-UHFFFAOYSA-N	307.422	4.881	30	40	DJEB	
Cc1cc(C=O)c(C)n1-c1ccc(Oc2ccc(C#N)cc2)cc1	95470236	FIUVPBWCRICYGO-UHFFFAOYSA-N	316.360	4.571	30	40	DJEB	
Fc1ccc(NN=C2c3ccccc3-c3ccccc32)c(F)c1	4922532	WUJJIJZGIUASLH-UHFFFAOYSA-N	306.315	4.810	30	40	DJEB	
Cc1ccc(/C=C\C(=N/Nc2ccccc2)[C@@H](C)CN(C)C)cc1	17174872	GOOGVBACIRYQFW-JBNHNGGPSA-N	321.468	4.674	30	40	DJEB	
CC/C(C)=N\Nc1nc2ccc(N3CCC(C)CC3)cc2s1	57332337	BTVMIIZNVCIRQB-UYRXBGFRSA-N	316.474	4.730	30	40	DJEB	
CCn1c(C)cc(/C=N\c2ccc(Br)cc2C)c1C	409076178	ZCDWLFAFEYIMLA-ZDLGFXPLSA-N	319.246	4.946	30	40	DJEB	
CC(C)(C)C1CCC2(CC1)[C@@H](C#N)[C@@]2(C#N)C(=O)c1ccccc1	125939	KUARLEDXBILAQF-YPTYLKSTSA-N	320.436	4.755	30	40	DJEB	
Cc1ccc2cc(/C=C/C(=O)c3ccc(N)cc3)c(Cl)nc2c1	4713075	CYZGBIGUSFMNGW-RMKNXTFCSA-N	322.795	4.675	30	40	DJEB	
Cc1cccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c1	6047397	XSNISKGITKXSDP-IFRROFPPSA-N	313.710	4.508	30	40	DJEB	
C=CCNCc1c(OCc2ccc(F)cc2)ccc2ccccc12	6855834	SAQKPMKPVCLZOX-UHFFFAOYSA-N	321.395	4.834	30	40	DJEB	
CCc1cc(SCC(C)C)n2c(nc3ccccc32)c1C#N	12542194	CJAJICJVLXVYES-UHFFFAOYSA-N	309.438	4.670	30	40	DJEB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/OC(=O)c1ccccc1Cl)C2	100845590	OFJVNIDVSIVLTK-OHZJUNCBSA-N	305.805	4.699	30	40	DJEB	
C=CCOc1c(Cl)cc(CNc2cccc(C)c2)cc1OC	409119906	UVHPVNHNEDZLKG-UHFFFAOYSA-N	317.816	4.834	30	40	DJEB	
Cc1ccc(/C=C/C2=Cc3c(sc(N)c3C#N)C(C)(C)C2)o1	3246469	VELUEDVQFIRCTG-FNORWQNLSA-N	310.422	4.882	30	40	DJEB	
Cc1cc(/C=N/c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccc1	408738417	XGGAFXLRFNEJGG-DEDYPNTBSA-N	319.364	4.753	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)cc1[N+](=O)[O-]	6049224	HJEUNTNKMDWXHL-YRNVUSSQSA-N	309.365	4.923	30	40	DJEB	
O/N=C1\C[C@@H](c2ccccc2)Oc2c(Cl)cc(Cl)cc21	6061853	UEXCNFZLBCZQAR-RAOBZKRQSA-N	308.164	4.696	30	40	DJEB	
CCCCNc1c(CCC)c(C)c(C#N)c2nc3ccccc3n12	12648775	WMURWEUXWXPSAC-UHFFFAOYSA-N	320.440	4.832	30	40	DJEB	
COc1ccccc1/C=C/C(=O)c1cc(Cl)sc1Cl	12734788	CVKBZDURJRRXKN-VOTSOKGWSA-N	313.205	4.960	30	40	DJEB	
COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OC(C)C	12815676	WTLUFHSMWAVTRT-YRNVUSSQSA-N	310.393	4.687	30	40	DJEB	
Cc1ccccc1-c1nc2cc(/N=C/c3ccncc3)ccc2o1	100384163	VBHMZNRNTMUBHM-LPYMAVHISA-N	313.360	4.949	30	40	DJEB	
C=CCSc1ccccc1C(=O)NCCC1=CCCCC1	219802684	NENNXRMPAJMRMX-UHFFFAOYSA-N	301.455	4.585	30	40	DJEB	
CSc1ccc(/N=C/c2cc(Br)ccc2O)cc1	5335536	BBKRLUBJVCEMGK-CXUHLZMHSA-N	322.227	4.627	30	40	DJEB	
O=[N+]([O-])c1ccc2c(c1)/C(=N/c1ccccc1)c1ccccc1-2	22243300	FKVTUMYUCJDUIW-FMQUCBEESA-N	300.317	4.744	30	40	DJEB	
O=C(/C=C\c1cc(Br)cs1)c1ccc(F)cc1	95932085	AVNHRWUYKJYYIL-WAYWQWQTSA-N	311.175	4.546	30	40	DJEB	
Oc1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1	100489488	XVNUURWWXPJMFN-STZFKDTASA-N	303.361	4.722	30	40	DJEB	
CCCCCCCC(=O)Nc1cccc(Oc2ncccn2)c1	102804582	GQXHPMUJDHPNEE-UHFFFAOYSA-N	313.401	4.568	30	40	DJEB	
O=C(O)c1cccc(/N=C/c2ccc(-c3cccc(F)c3)o2)c1	409011861	OPIQPRPPWHSWDK-RGVLZGJSSA-N	309.296	4.535	30	40	DJEB	
N#Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	338817	YGKDTJKNCTZKBM-UHFFFAOYSA-N	313.765	4.646	30	40	DJEB	
COc1ccc(C(=O)/C=C(\C)Nc2cc(Cl)ccc2C)cc1	32100331	BYWIXZOFEMFRCX-JLHYYAGUSA-N	315.800	4.856	30	40	DJEB	
COc1ccc(Oc2ccc(N/C=C3/CCCC3=O)cc2)cc1	100882048	FDEKAHRUVFUIMH-YPKPFQOOSA-N	309.365	4.536	30	40	DJEB	
Fc1ccccc1/N=C/c1nc(-c2ccccc2)n2ccccc12	15441599	FGNVVEFPTIUBHD-HYARGMPZSA-N	315.351	4.891	30	40	DJEB	
Clc1ccc(/C=N\Nc2nc(-c3ccccc3)cs2)cc1	32121698	YQKYELGBAMTOTP-ZDLGFXPLSA-N	313.813	4.910	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2c(C)cc(C)cc2C)cc1	51318762	GTMGCVOVJGZDJL-ZHACJKMWSA-N	309.409	4.819	30	40	DJEB	
C/C(=N\Nc1nc2ccccc2s1)c1c[nH]c2ccccc12	55060317	ALTRQWJTLKNPAE-RGVLZGJSSA-N	306.394	4.614	30	40	DJEB	
COc1ccc(-n2cccc2/C=N/c2ccc(F)c(C)c2)cc1	164838119	KCYLHUBPGCFOMX-FYJGNVAPSA-N	308.356	4.684	30	40	DJEB	
CCOc1cccc(/N=C\c2ccc(N3CCCC3)cc2C)c1	408960056	IRXHMFHLMQIHJO-QNGOZBTKSA-N	308.425	4.745	30	40	DJEB	
Clc1cc(/N=C/c2cccs2)ccc1Br	588045	BKYNAKJTXWTFKO-VGOFMYFVSA-N	300.608	4.915	30	40	DJEB	
CC(C)=NNc1nc2c(Cl)ccc(C(F)(F)F)c2s1	57327646	RSMMPYKZWRJZBV-UHFFFAOYSA-N	307.728	4.776	30	40	DJEB	
C/C(=N/O)c1ccc2c(c1)c1cc(/C(C)=N\O)ccc1n2C(C)C	100723986	ZWDYDBRHTBUPFL-FDYZEBBJSA-N	323.396	4.772	30	40	DJEB	
C=CCc1cc(CNc2ccc(CC)cc2)cc(OC)c1OC	409115633	KFERFAHKSUSCSN-UHFFFAOYSA-N	311.425	4.607	30	40	DJEB	
COc1ccc(Cl)cc1Nc1nc2cc(C)ccc2cc1C#N	379015	SVOYCFITJUVPQW-UHFFFAOYSA-N	323.783	4.821	30	40	DJEB	
O=C1C=C/C(=N/Nc2c(Cl)cccc2Cl)c2ccccc21	8381943	JNHGEALJDWOQMK-RGEXLXHISA-N	317.175	4.562	30	40	DJEB	
C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccc(C)o1	409051928	DRAHJCPWKBJSHR-XDHOZWIPSA-N	311.410	4.856	30	40	DJEB	
C#CCOc1c(Cl)cc(Cl)cc1CNc1ccc(C)cc1	409118423	ZQMWBROQWDUDOU-UHFFFAOYSA-N	320.219	4.926	30	40	DJEB	
O=C(O)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)cc1	5129053	PZCPLHDBICCEIW-FPYGCLRLSA-N	321.159	4.588	30	40	DJEB	
COc1ccc(N/C=C/C(=O)c2ccc(C)c(C)c2)cc1Cl	44844234	YIGOBKXXWJGBIH-CMDGGOBGSA-N	315.800	4.774	30	40	DJEB	
C=CCOc1c(Cl)cc(CNc2ccccc2C)cc1OC	409112330	LFDNASAKKOMRPC-UHFFFAOYSA-N	317.816	4.834	30	40	DJEB	
C=C1CCCC[C@@H]1C(C(=O)O)(c1ccccc1)c1ccccc1	5085516	UVUNHKAPLBKASW-IBGZPJMESA-N	306.405	4.804	30	40	DJEB	
C=CCn1cc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c2ccccc21	84670736	UJYJWYSRIYLHTR-VQIMIIECSA-N	322.452	4.622	30	40	DJEB	
N#CCCN(c1ccccc1)c1cc(Br)ccc1F	95915636	MAQNGZLEIAONQG-UHFFFAOYSA-N	319.177	4.640	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2ccccc2SCC)cc1	219641426	MCWKDPOSHGHLKT-UHFFFAOYSA-N	313.422	4.616	30	40	DJEB	
CC1=C(/C=C\C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1=O	299888590	PLIUCYCUYQIBDZ-GETKSNEZSA-N	300.442	4.689	30	40	DJEB	
Cc1cc(O)ccc1N/C=C/C(=O)c1cccc2ccccc12	409177109	ASEJTSXILOHNAV-VAWYXSNFSA-N	303.361	4.662	30	40	DJEB	
CCOc1nc2c(c(-c3ccccc3)c1C#N)Cc1ccccc1-2	383343	WCKGEURRRWDLFV-UHFFFAOYSA-N	312.372	4.590	30	40	DJEB	
Cc1nc(SCCC#N)c2c(-c3cccs3)csc2n1	9806875	HHHYYVNHPUKMOU-UHFFFAOYSA-N	317.464	4.734	30	40	DJEB	
CC(C)(C#N)[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccccc1	500454	RIURNBMHGPEFQR-INIZCTEOSA-N	313.784	4.788	30	40	DJEB	
COc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O	5193957	HMYFZJOGLYYAIL-UUASQNMZSA-N	321.159	4.618	30	40	DJEB	biogenic
C[C@H](Cc1cccs1)/N=C(/S)Nc1ccc(Cl)cc1	8692012	JLVIXEGSFIYTLB-SNVBAGLBSA-N	310.875	4.730	30	40	DJEB	
CC1(C)C/C(=C\c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21	16973047	XOBGQJRAECNMNP-SDNWHVSQSA-N	307.349	4.542	30	40	DJEB	
C=CCc1cc(CNc2ccc(C)c(C)c2)cc(OCC)c1O	409109442	DYLPSWNRRIWWIL-UHFFFAOYSA-N	311.425	4.748	30	40	DJEB	
C=CCc1cc(CNc2ccc(C)cc2)cc(OCC)c1OC	409112843	LYEONYAZAHNDPQ-UHFFFAOYSA-N	311.425	4.743	30	40	DJEB	
CC(C)(C)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1083805699	QKUMSPPYLWDQRE-UHFFFAOYSA-N	320.195	4.660	30	40	DJEB	
CCOc1cccc(/C=N/c2cc(Cl)ccc2Cl)c1O	44836023	SJWWEBUPMLTOHE-GIJQJNRQSA-N	310.180	4.848	30	40	DJEB	
C[C@H]1CC(C)(C)Cc2c1sc(NC(=O)c1ccco1)c2C#N	3227436	IWVZKRZULAIVGC-JTQLQIEISA-N	314.410	4.541	30	40	DJEB	
Oc1cccc(/C=N/c2ccc(N3Cc4ccccc4C3)cc2)c1	100461282	SWNDFWFLMJGKRX-LPYMAVHISA-N	314.388	4.663	30	40	DJEB	
CC1=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(C)O)[C@@H]3CC[C@@H]2CC1=O	118929303	TVTSDURKYARCML-QWVKJRFASA-N	316.485	4.515	30	40	DJEB	
CCCOc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1	409336596	QEJCFXACYVKKFM-KRWDZBQOSA-N	321.420	4.918	30	40	DJEB	
CC1(C)C[C@@H]2C[C@@](C)(CN2CC#C[C@@]2(C)CCCC(C)(C)O2)C1	13654252	KTCNDAUIRVPASO-DUXKGJEZSA-N	317.517	4.628	30	40	DJEB	
FC(F)(F)/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	207748663	JSQOTUOXUHPDPI-UPHRSURJSA-N	314.069	4.573	30	40	DJEB	
CCOc1ccc(/N=C/c2c(OC)ccc3ccccc23)cc1	65390	CFASZQSVGFOMAJ-KGENOOAVSA-N	305.377	4.998	30	40	DJEB	
CCc1c(C)sc(NC(=O)[C@@H](CC)c2ccccc2)c1C#N	2737265	VFEOQLQNGHOXRW-HNNXBMFYSA-N	312.438	4.623	30	40	DJEB	
N#Cc1ccc(COC(=O)c2ccc(-c3ccccc3)cc2)cc1	3300931	KNXALUYPGMBVSG-UHFFFAOYSA-N	313.356	4.582	30	40	DJEB	
Cc1cccc2cc(/C=C/C(=O)c3ccccc3O)c(Cl)nc12	5943108	DIDJAJFPKOCEHS-MDZDMXLPSA-N	323.779	4.798	30	40	DJEB	
C=CCN(C(=O)c1csc(-c2ccc(C)o2)n1)c1ccccc1	33165781	UIKXCISHTPQZCO-UHFFFAOYSA-N	324.405	4.544	30	40	DJEB	
CC(C)(C)c1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1	4417125	JUQZUBIQUUQWJT-KPKJPENVSA-N	309.365	4.788	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1	8558315	ZKJXXBBEMZLHLL-UHFFFAOYSA-N	309.409	4.936	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2F)cc1	51318866	FCXUPDYYISOMFL-ZHACJKMWSA-N	319.763	4.686	30	40	DJEB	
O/N=C\c1cc(Cl)ccc1OCc1cccc2ccccc12	100250107	LOJFEEAHRJOSBF-JAIQZWGSSA-N	311.768	4.880	30	40	DJEB	
Cc1cc(C)c(C#N)c(SCc2c(F)cccc2Cl)n1	4372009	PSWIGVAXGICNHG-UHFFFAOYSA-N	306.793	4.655	30	40	DJEB	
CC(C)(C)c1ccc(-c2nnc(-c3ccccc3C#N)o2)cc1	16323297	JATRZZNKVBZHBI-UHFFFAOYSA-N	303.365	4.573	30	40	DJEB	
CCCCCCCCCCCC(=O)N(CCC#N)CCC#N	100934580	JCYXSXBAIPQIQW-UHFFFAOYSA-N	305.466	4.563	30	40	DJEB	
O=C(/C=C/c1cccc2ccccc12)c1cccc([N+](=O)[O-])c1	4276688	KLHXSPUCBJTTFL-VAWYXSNFSA-N	303.317	4.644	30	40	DJEB	
O=C1CCCC2=C1[C@@H](c1ccccc1)Sc1ccccc1N2	4384813	UNVQSSSMFPMNOW-LJQANCHMSA-N	307.418	4.953	30	40	DJEB	
CCOc1cccc2cc(C(=O)/C=C/c3cccc(C#N)c3)oc12	13004261	WMAYJVMAXNLYHU-MDZDMXLPSA-N	317.344	4.599	30	40	DJEB	
COc1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1F	51318746	NGTJBJLPXPKTBY-ZHACJKMWSA-N	313.372	4.766	30	40	DJEB	
N#C[C@@H](C(=O)c1ccsc1)c1nc2cc(Cl)ccc2s1	76606790	DIXNCYUDMWNDEZ-JTQLQIEISA-N	318.810	4.501	30	40	DJEB	
Fc1ccc(-c2nc3cc(/N=C/c4ccncc4)ccc3o2)cc1	219372	XIZOMYNUUGZRNX-WSDLNYQXSA-N	317.323	4.780	30	40	DJEB	
CCCCCCCCCNc1ncc2c(n1)CC(C)(C)CC2=O	3771443	XUMXBOYVKVJBIA-UHFFFAOYSA-N	317.477	4.794	30	40	DJEB	
CC[C@H](CNc1oc(-c2cccs2)nc1C#N)c1ccccc1	72238628	FYVMSBKTMBSSQU-CYBMUJFWSA-N	323.421	4.880	30	40	DJEB	
Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/c2ccc(F)cc2)o1	408963271	YPOTUYMPAZSOHL-SRZZPIQSSA-N	323.323	4.843	30	40	DJEB	
COc1ccc(-n2c(C)cc(/C=N\Nc3ccccc3)c2C)cc1	409214256	XBVWJQSRKYBIBQ-STZFKDTASA-N	319.408	4.549	30	40	DJEB	
O=C(O/N=C1/CCCC/C1=C\c1ccccc1)c1ccccc1	5883104	UGXGWNOSUYLGMZ-YDDLXSOJSA-N	305.377	4.857	30	40	DJEB	
O=C(/C=C/Oc1cccc2cccnc12)c1ccc(Cl)cc1	16448789	CQRNLUQTMAEJOP-ZRDIBKRKSA-N	309.752	4.664	30	40	DJEB	
N#Cc1ccc(OC(=O)N(c2ccccc2)c2ccccc2)cc1	27489720	WVKTVUHHGRMLFS-UHFFFAOYSA-N	314.344	4.895	30	40	DJEB	
Cc1ccc(C)c(/N=C\c2cccn2-c2ccc(C(=O)O)cc2)c1	409232396	ORRRKHSGGSIQLY-BKUYFWCQSA-N	318.376	4.543	30	40	DJEB	
Cc1cccc(/C=C/C(=O)c2cc3cc(Cl)ccc3oc2=O)c1	3911136	NAVBDZMMRJLZQB-FNORWQNLSA-N	324.763	4.651	30	40	DJEB	
COc1cccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1	5720954	ARWFOJXRJONVTN-SOFGYWHQSA-N	307.176	4.898	30	40	DJEB	
COc1cc2c(cc1/N=C/c1cccnc1)oc1ccccc12	3263897	LCZNTMHQGCOMDA-CIAFOILYSA-N	302.333	4.740	30	40	DJEB	
O=C1Nc2ccccc2/C1=N\c1ccc(Oc2ccccc2)cc1	12376803	KWVVEZCXQABURR-UHFFFAOYSA-N	314.344	4.552	30	40	DJEB	
COc1ccccc1/C=N\N=C1c2ccccc2-c2ccccc21	16920958	DTPXFXDZNYDOOL-HMAPJEAMSA-N	312.372	4.547	30	40	DJEB	
COc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N	42611	DHGGZQSYHBPBIS-UHFFFAOYSA-N	300.361	4.604	30	40	DJEB	
Cc1c(/N=C/c2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-]	273949	NOOHGMKXXQZIMP-CAOOACKPSA-N	309.152	4.961	30	40	DJEB	
CC1=CC(C)(C)N2C(=O)/C(=N/c3ccccc3)c3c(C)ccc1c32	100129160	JHIQHABEHUFARA-RELWKKBWSA-N	316.404	4.658	30	40	DJEB	
CC(C)[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	100433943	XLYIKINYBVURBX-HMEGDOLUSA-N	308.425	4.565	30	40	DJEB	
C=CCn1c(-c2ccc(C)cc2)cs/c1=N/c1cccc(O)c1	103926593	CGMUTRPRDFHAOC-FMQUCBEESA-N	322.433	4.649	30	40	DJEB	
N#Cc1ccc(OCC(=O)c2ccc(C3CCCCC3)cc2)cc1	3327567	WVLDMTWWLDWXMV-UHFFFAOYSA-N	319.404	4.868	30	40	DJEB	
N#Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1	11895556	VRFRLSAYZFGYJN-UHFFFAOYSA-N	322.589	4.553	30	40	DJEB	
CCc1ccc(/C=N\Nc2nc(-c3ccccc3)cs2)cc1	31854396	KTBVDZSOWZSKLO-UNOMPAQXSA-N	307.422	4.819	30	40	DJEB	
N#Cc1ccc(CCc2ccccc2)n1Cc1ccc(Cl)cc1	226029045	APLXNLIHAJYKFC-UHFFFAOYSA-N	320.823	4.847	30	40	DJEB	
CCCCOc1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)cc1	3343218	NROWIXZDPVZQEE-CPNJWEJPSA-N	312.369	4.833	30	40	DJEB	
N#Cc1ccsc1NC(=O)c1cccc(Oc2ccccc2)c1	4330597	PYJHBVDCSQMHOW-UHFFFAOYSA-N	320.373	4.664	30	40	DJEB	
CCOC(=O)c1ccc(/N=C2\Nc3cccc4cccc2c34)cc1	4935270	AGWODSZIZFFNNU-UHFFFAOYSA-N	316.360	4.520	30	40	DJEB	
Oc1ccccc1/C=N\c1ccc(OCc2ccccc2)cc1	5273467	CCZOHCQQAGPMIX-STZFKDTASA-N	303.361	4.722	30	40	DJEB	
C[C@@H](/N=C\c1nc2ccccc2n1C)C12CC3CC(CC(C3)C1)C2	17186102	QWRXZMZNXDPEAR-QRPCZUFZSA-N	321.468	4.597	30	40	DJEB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=S)Nc2ccc(C)cc2)C1	32109529	JADJHGIDYHYEFB-JXLCAQNNSA-N	313.470	4.570	30	40	DJEB	
C=CC[n+]1c(-c2ccccc2)csc1Nc1ccccc1C	1466378	ICLPKQVEHJPZRP-UHFFFAOYSA-O	307.442	4.941	30	40	DJEB	
N#Cc1c(NC(=O)CCC2CCCCC2)sc2c1CCCC2	2734289	UOQJEZMKOKCYHM-UHFFFAOYSA-N	316.470	4.798	30	40	DJEB	
CCOc1ccc(/N=C/c2ccc(OC)c3ccccc23)cc1	292731	NCTAGANWTGLXBB-KGENOOAVSA-N	305.377	4.998	30	40	DJEB	
C=CCOc1ccccc1/C=N/c1sc2c(c1C#N)CCCC2	2079926	UOERPLPGKYRCIJ-FYJGNVAPSA-N	322.433	4.814	30	40	DJEB	
C=C(C)COc1ccc([C@H]2OC[C@@H](CC)[C@@H](CCC)O2)cc1	4775032	MEGJGSNDKDGOFZ-LZQZEXGQSA-N	304.430	4.882	30	40	DJEB	
Cc1ccc(/C(=N/C(=O)c2cccs2)c2ccccc2)cc1	4946973	AQRQRPXZLPCKND-CZIZESTLSA-N	305.402	4.734	30	40	DJEB	
CCN1C(=O)CS/C1=N\c1ccc(/N=N\c2ccccc2)cc1	100837486	UNGMYZHIKAVHFX-RXGVRZIVSA-N	324.409	4.685	30	40	DJEB	
CC/C(=C\C(=O)c1cccnc1)Nc1cc(Cl)ccc1Cl	409062597	XKCRUGAFQRSRBB-UKTHLTGXSA-N	321.207	4.977	30	40	DJEB	
CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1O	6958826	RNPFVNTZRAXJHV-VXLYETTFSA-N	303.789	4.812	30	40	DJEB	
Cc1ccc(C(=O)/C=C/Nc2cc(F)ccc2Cl)cc1C	44844122	AJGPMJCICXESRM-BQYQJAHWSA-N	303.764	4.904	30	40	DJEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)c1ccc(C(C)(C)C)cc1	6566606	QSNNTWVOZHSAMH-AWEZNQCLSA-N	307.393	4.506	30	40	DJEB	
CC(=O)c1cccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)c1	51318645	RNVOYPFVGWUZFY-VAWYXSNFSA-N	307.393	4.821	30	40	DJEB	
C=CCc1cc(/C=N/c2ccc(F)cc2F)cc(OCC)c1O	59248394	HGZOCPABOMVGSP-SRZZPIQSSA-N	317.335	4.548	30	40	DJEB	
C=CCSc1ccccc1C(=O)Nc1ccc(Cl)cc1	219796544	ZSENMMOIGINGDX-UHFFFAOYSA-N	303.814	4.870	30	40	DJEB	
O=C(O)c1ccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)cc1	408618609	DPCCTTQHTRLWMR-ZRDIBKRKSA-N	318.328	4.541	30	40	DJEB	
COc1ccc(Br)cc1/C=N/c1ccc(C)c(C)c1	438863	IGLTUAFIQXUFHL-VCHYOVAHSA-N	318.214	4.825	30	40	DJEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC(=O)c1ccccc1Cl)C2	6763650	OFJVNIDVSIVLTK-XKDIDDNBSA-N	305.805	4.699	30	40	DJEB	
CC(C)(C)c1ccc(/C=N/Nc2oc(C(C)(C)C)nc2C#N)cc1	11916145	KMUVUOMSPONJRH-CIAFOILYSA-N	324.428	4.587	30	40	DJEB	
N#CC(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1	66347913	OIIGTIPIURUMQN-UHFFFAOYSA-N	305.327	4.823	30	40	DJEB	
Cc1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)c([N+](=O)[O-])c1	409199414	CZNZYHXGTMGHLN-XDHOZWIPSA-N	321.336	4.609	30	40	DJEB	
C=C1CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=CC(=O)C=CC1=O	1612348	NXIFNLNXFPAWTO-QAJUQPOASA-N	312.453	4.810	30	40	DJEB	in-vitro
C=CCSc1nc2ccc(NC(=O)C(C)(C)C)cc2s1	2410958	GMVPTFQNXFNFKX-UHFFFAOYSA-N	306.456	4.559	30	40	DJEB	
C#CCOc1ccc(CNc2ccccc2Cl)cc1Cl	6620239	FGCSBKOMWOWNBL-UHFFFAOYSA-N	306.192	4.618	30	40	DJEB	
CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC/C(C)=C\C(=O)O	35456300	SLMFLTPPPXRYHP-CAUMTLLSSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
C=CCOc1ccc(C(=O)N[C@H](CC)c2ccc(C)c(C)c2)cc1	219643456	OXMICXLIDFCIQG-HXUWFJFHSA-N	323.436	4.749	30	40	DJEB	
CO/N=C(/CSc1ccc(C)cc1)c1ccc(Cl)cc1	1404611	VROGWVDZLUVONR-VLGSPTGOSA-N	305.830	4.791	30	40	DJEB	
CCc1c(C)sc(NC(=O)[C@H](CC)c2ccccc2)c1C#N	2737266	VFEOQLQNGHOXRW-OAHLLOKOSA-N	312.438	4.623	30	40	DJEB	
C=C[C@](C)(O)CC[C@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C	12897713	XVULBTBTFGYVRC-DLRXZHIHSA-N	308.506	4.697	30	40	DJEB	in-vitro
N#Cc1c(/N=C/c2ccc(Cl)cc2Cl)cn2ccccc12	32603855	RIHVVIULNTWAPC-AWQFTUOYSA-N	314.175	4.868	30	40	DJEB	
Clc1cc(Cl)c(N/N=C/[C@H]2CC=CCC2)nc1Cl	57626836	RNIGULYAIADLDV-LBBJYAOWSA-N	304.608	4.796	30	40	DJEB	
CCOc1cc(/C=N\O)ccc1OCc1cccc2ccccc12	100250364	IQAIVSSNQSYUFF-BKUYFWCQSA-N	321.376	4.626	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)NC2CCCC2)cc1	100969263	GNEISJQPFJFNOA-UHFFFAOYSA-N	303.446	4.708	30	40	DJEB	
CCCCCCCc1ccc(C(=O)CCCC(=O)OC)cc1	575357391	GULXMFJWJWQQCG-UHFFFAOYSA-N	304.430	4.726	30	40	DJEB	
CC(C)(C)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1	6597584	MQYMOBADOLGHTD-LSHDLFTRSA-N	321.346	4.844	30	40	DJEB	
CCc1cccc2c(C#N)cn(CCCOc3ccc(C)cc3)c12	6945245	FBPQKZJXYLWXPC-UHFFFAOYSA-N	318.420	4.853	30	40	DJEB	
COc1cccc(N/N=C(\C)c2ccc3cc(OC)ccc3c2)c1	19339283	WRHYKCCAOUYSEL-KGENOOAVSA-N	320.392	4.693	30	40	DJEB	
CCCCOc1ccc(/C=N/c2ccc(OC(C)=O)cc2)cc1	3150044	BCFMJROBUIYSDS-XSFVSMFZSA-N	311.381	4.541	30	40	DJEB	
N#Cc1ccccc1CSc1nc(-c2ccccc2)cs1	6476004	ISOUNZFOEFQKKV-UHFFFAOYSA-N	308.431	4.974	30	40	DJEB	
COc1ccc([C@H]2CCCCCN2Cc2ccccc2C#N)cc1	57620330	PBKIMWXEFMIOID-OAQYLSRUSA-N	320.436	4.684	30	40	DJEB	
N#Cc1cc(-c2ccccc2)sc1NC(=O)c1ccc(F)cc1	77687428	TYOGRCPQZOWDKX-UHFFFAOYSA-N	322.364	4.678	30	40	DJEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc([N+](=O)[O-])cc2)C1	408562709	AIXYCEAGMUJXGD-XTZCOPOCSA-N	316.401	4.696	30	40	DJEB	
C=C(C)CSc1nnc(-c2ccccc2)n1-c1ccccc1	549347	SJPVYNWCDQFGLV-UHFFFAOYSA-N	307.422	4.603	30	40	DJEB	
N#Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	5673385	WDGMRHQSUYGJOV-UHFFFAOYSA-N	301.176	4.868	30	40	DJEB	
C=CCNCc1c(OCc2ccccc2)ccc2ccccc12	6855838	SDGGBEDNKDLJAZ-UHFFFAOYSA-N	303.405	4.694	30	40	DJEB	
COc1cccc(/C=N/c2cc(C(C)C)c(O)cc2C)c1OC	100397236	WAZLHALAWYHYJS-RGVLZGJSSA-N	313.397	4.592	30	40	DJEB	
C=C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1	253617095	CKYVWTCPDMRECD-MXRBDKCISA-N	316.485	4.515	30	40	DJEB	
CCCCCC/C(=N\Nc1cncc(Cl)n1)c1ccccc1	5417906	POXMYUPZACWMQD-RCCKNPSSSA-N	316.836	4.917	30	40	DJEB	
CC1(C)OC(=C/C=N/c2ccc(Br)cc2)OC1(C)C	8623291	ZDHMTAPHDBFICA-LICLKQGHSA-N	324.218	4.597	30	40	DJEB	
Oc1ccc(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)cc1	13126345	PLHSUBNFTVCBGZ-FYJGNVAPSA-N	313.360	4.686	30	40	DJEB	
Cc1ccoc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	226759196	GLVRFZJGVNIZOM-GOSISDBHSA-N	322.408	4.810	30	40	DJEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(F)c(Cl)c2)c1	409105136	JHEIVVONOHAZKQ-REZTVBANSA-N	313.115	4.791	30	40	DJEB	
CC(C)(C)C(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12	817612	DAKXRPMHSYULEJ-UHFFFAOYSA-N	316.404	4.790	30	40	DJEB	
CCCCCCCc1ccc(C(=O)CCC2OCCCO2)cc1	2581233	YZGQUWYFQRBHPK-UHFFFAOYSA-N	318.457	4.925	30	40	DJEB	
CCOc1cccc2c1NC(C)=C(C(=O)c1ccccc1)S2	5488039	WRSPLFPLJFWUER-UHFFFAOYSA-N	311.406	4.717	30	40	DJEB	
C/C(=N\Nc1ccc(Br)cc1)c1ccc(C)cc1	6844869	YBIGCACURGETTQ-SFQUDFHCSA-N	303.203	4.594	30	40	DJEB	
Cc1ccc(C(=O)/C=C/Sc2nc3cc(C)ccc3[nH]2)cc1	8648682	LZXWMNJCTGTACQ-MDZDMXLPSA-N	308.406	4.668	30	40	DJEB	
CCCCCOc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1	35586013	PRELFWFBDYLXLQ-XSFVSMFZSA-N	311.381	4.704	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2)cc1	51318843	KSVOVYFCUMKSML-ZHACJKMWSA-N	301.773	4.547	30	40	DJEB	
Cc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)c1	101392025	QGLGUQYLNAAYNO-HNNXBMFYSA-N	302.377	4.524	30	40	DJEB	
C=CCOc1ccc(CNc2ccc(C)cc2C)cc1OCC	409117714	MECBAFJCAPAPQW-UHFFFAOYSA-N	311.425	4.879	30	40	DJEB	
O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1	5259223	DIJBXRYOCMRKHS-HBKJEHTGSA-N	319.360	4.815	30	40	DJEB	
Clc1ccc(CN/N=C/c2ccc(Cl)cc2Cl)cc1	10118825	YVCPUSMMGVPFGM-DJKKODMXSA-N	313.615	4.771	30	40	DJEB	
Oc1ccc(/N=C/c2ccc(/C=N/c3ccc(O)cc3)cc2)cc1	100308710	WPKCAAZPBXYJCW-JFMUQQRKSA-N	316.360	4.599	30	40	DJEB	
O/N=C1/CCC=CCCC=CCC[C@H]1N1CCc2ccccc21	1559628100	ODBCSSSVPUWJFZ-ACPCTVTNSA-N	310.441	4.715	30	40	DJEB	
Cc1ccc(/N=C(\c2ccccc2)N(O)c2ccccc2)cc1	104117996	QJPJGIAINLXAJR-QZQOTICOSA-N	302.377	4.969	30	40	DJEB	
C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1CC	4143659	CSTHTSWEEQLRRV-MYGLTJDJSA-N	321.464	4.796	30	40	DJEB	
O=C(C1=C[C@@H]2Cc3ccccc3[C@H]2C=C1)c1ccc(Cl)cc1	5875445	MNHDHSXKDGNBDW-LPHOPBHVSA-N	306.792	4.975	30	40	DJEB	
C=CCN(c1ccccc1)c1cc(Br)ccc1F	95915627	VYEQGDCKMNSCEH-UHFFFAOYSA-N	306.178	4.912	30	40	DJEB	
COc1ccc(-n2cccc2/C=N/c2ccccc2SC)cc1	408956016	ZOCCFDXBCJJVAA-XSFVSMFZSA-N	322.433	4.958	30	40	DJEB	
Oc1cc(Cl)ccc1/N=C\c1ccc(N2CCCC2)c(F)c1	409065236	GYYATNBERDMDHR-JAIQZWGSSA-N	318.779	4.536	30	40	DJEB	
CCOc1ccccc1/N=C\c1cc(C)n(-c2ccccn2)c1C	409227143	PKJRTRKUVYWOGG-HMAPJEAMSA-N	319.408	4.638	30	40	DJEB	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C/C(=N/O)CC[C@@]43C)[C@H]1CC/C2=N\O	4027963	VSOSHXRSNPGDSE-FTCCDFBFSA-N	318.461	4.690	30	40	DJEB	biogenic
CCOc1ccc(/N=C/c2ccc(OCC)c(Cl)c2)cc1	6962495	IKGVBLSZZDIBKY-XDHOZWIPSA-N	303.789	4.888	30	40	DJEB	
Cc1ccc(C)c(N/N=C2\C(O)=Nc3ccc(C(C)C)cc32)c1	58674652	XOGUMBLGOXXYMM-UHFFFAOYSA-N	307.397	4.845	30	40	DJEB	
CCCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccccc1	100233420	YCJVPTTWKDMAKA-QQHRXTFHSA-N	322.433	4.701	30	40	DJEB	
Cc1ccc(Cl)cc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	409066505	NGLGFYZRGKIBTD-CAOOACKPSA-N	309.152	4.961	30	40	DJEB	
CCCCC[C@H](C[N+](C)(C)C)C(=O)/C=C/c1ccc(Cl)cc1	1578937	UCPLHEGTSICXHV-GWKQRERASA-N	322.900	4.825	30	40	DJEB	
C[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCCC1	4184733	BZRDYLMEVZJUJV-UHFFFAOYSA-N	324.529	4.833	30	40	DJEB	
Clc1ccc(N/N=C/c2ccc3ncccc3c2)cc1Cl	4868383	XDICDFSHVHIAJF-KEBDBYFISA-N	316.191	4.988	30	40	DJEB	
O=C(/C=C\Nc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1	13381913	NDFPATRNDBIXIW-KHPPLWFESA-N	318.332	4.557	30	40	DJEB	
CCN(CC)C(C)(C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1	31961798	AEQBNJJUNLWISM-NTMALXAHSA-N	314.256	4.696	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)o1	100384215	MLXJHHBHUPLUNT-LDADJPATSA-N	307.309	4.682	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N/CC23CC4C[C@H](CC[C@@H](C4)C2)C3)cc1	100929156	IFUVBISNUDEFNV-CNPAFFSKSA-N	312.413	4.620	30	40	DJEB	
C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	2042706	ILJNEWQDWFOAGR-LJQANCHMSA-N	318.464	4.761	30	40	DJEB	in-vitro
C=CCSc1snnc1-c1ccc(Cl)cc1Cl	3118891	IRENLVUTLWMHDC-UHFFFAOYSA-N	303.239	4.790	30	40	DJEB	
CCCCCCCCNCc1ccc(OCC)c(OCC)c1	102561778	HAQGABXRLORPPF-UHFFFAOYSA-N	307.478	4.934	30	40	DJEB	
CCCCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1	2022873	DEUWEGPRKHPNKB-UHFFFAOYSA-N	307.393	4.900	30	40	DJEB	biogenic
CC(C)c1ccc([C@H]2O[C@]23CSc2ccccc2C3=O)cc1	8782811	QFXYQNNHLVYFHQ-MOPGFXCFSA-N	310.418	4.609	30	40	DJEB	
CCN1/C(=C/C=C/C(=O)c2ccccc2)Sc2ccccc21	36294031	NZOWVNKBBLMBHB-MWBNKCOKSA-N	307.418	4.899	30	40	DJEB	
Clc1ccc(/C=N/Nc2ccc3ccccc3n2)c(Cl)c1	4663503	IVVMVDMZHKLGLV-VXLYETTFSA-N	316.191	4.988	30	40	DJEB	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1	5128188	VDOPYNHTWOKWPC-XCVCLJGOSA-N	321.254	4.510	30	40	DJEB	
CS/C(=N\C#N)Sc1ccc(Cl)cc1C(F)(F)F	15441967	FHFOFCDAKRMXLO-CXUHLZMHSA-N	310.753	4.651	30	40	DJEB	
Oc1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1	18024172	ZBQBTXMGTASJET-FYJGNVAPSA-N	313.360	4.686	30	40	DJEB	
N#CCCCSc1nc(-c2ccc(Cl)cc2)ccc1C#N	33011170	PTXXMQDOLICCNW-UHFFFAOYSA-N	313.813	4.670	30	40	DJEB	
COc1ccc(/N=C\c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C)cn1	223525428	UUTRUXZOQQFYGP-HKMXWPIPSA-N	323.440	4.563	30	40	DJEB	
N#Cc1cn(C(=O)/C=C/c2ccc(Cl)cc2)c2ccccc12	226362237	PWEQSTWCFLGWHB-JXMROGBWSA-N	306.752	4.520	30	40	DJEB	
CCc1ccc(/N=C/c2ccc(Oc3cnccn3)cc2)cc1	100160604	FYVXLSHANIMFMQ-LPYMAVHISA-N	303.365	4.582	30	40	DJEB	
C=CCOC(=O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1	226258102	XZMBTZKJXOCOCM-VQHVLOKHSA-N	322.282	4.708	30	40	DJEB	
Fc1cccc(F)c1/C=N/Nc1ccnc2cc(Cl)ccc12	5163814	VVDIFOPZPVBVGL-ZVBGSRNCSA-N	317.726	4.612	30	40	DJEB	
CN1/C(=C/C=N/c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21	6711289	CTYALJDVIMOYFQ-HWFDSFFDSA-N	321.380	4.609	30	40	DJEB	
CC(=O)[C@]1(C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]21C	256437636	JWAHBTQSSMYISL-MXEMCNAFSA-N	312.453	4.788	30	40	DJEB	
Cc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1C	4075662	IXTWRQFWMYDSTH-LLVKDONJSA-N	324.449	4.614	30	40	DJEB	
CC(C)(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1	6048990	MMQQNVIWQMDOSP-UXBLZVDNSA-N	322.404	4.651	30	40	DJEB	
COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](S)CC[C@@H]12	8614578	HBZMJQDNLJCESO-HVMFNXBNSA-N	302.483	4.850	30	40	DJEB	
CCCCCCC/C=C/C=C/C(=O)NCCc1ccc(O)cc1	67910798	VVRNYAJXAUQHEN-BNFZFUHLSA-N	315.457	4.524	30	40	DJEB	biogenic,in-vitro
COc1ccc(/C=N/c2c(C)ccc(C(C)C)c2O)cc1OC	100398796	PVQAEGLMRWCGEB-RGVLZGJSSA-N	313.397	4.592	30	40	DJEB	
CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1	6410678	LIQYZKQGIZHRDO-VGOFMYFVSA-N	321.420	4.839	30	40	DJEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N(C1CCCCC1)C1CCCCC1	100971182	WGDYUICNESCZSZ-WPXQIGFWSA-N	304.478	4.583	30	40	DJEB	
Cc1nc(S[C@H](C)C#N)n([C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C	106746225	AWKJIHQZJOJAAI-OLFNHAQQSA-N	303.475	4.501	30	40	DJEB	
CCSc1nnc(-c2ccccc2)c(-c2ccccc2)c1C#N	1106198	BFMXFLQIICMIIX-UHFFFAOYSA-N	317.417	4.794	30	40	DJEB	
N#CCCSc1ncnc2cc(-c3ccc(F)cc3)sc12	6365024	JQUQLQPKEBDEDM-UHFFFAOYSA-N	315.398	4.503	30	40	DJEB	
N#Cc1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1	6926128	NMYAXCKQDIUZEK-UHFFFAOYSA-N	306.152	4.509	30	40	DJEB	
C=CCOc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1	14833544	MSPAVJWIZFKEGT-LFYBBSHMSA-N	313.784	4.557	30	40	DJEB	
C=CCn1c(-c2ccccc2)cs/c1=N\Cc1ccccc1	16739895	NIXUGCOSWQESAG-VXPUYCOJSA-N	306.434	4.504	30	40	DJEB	
CC(C)c1ccc(/C=C/C(=O)c2cccs2)cc1[N+](=O)[O-]	28911341	KJLYCBBBWFKCKQ-SOFGYWHQSA-N	301.367	4.676	30	40	DJEB	
CCCCCCCCCCCCCCCCNC(=O)[C@@H](C)O	104037777	SNUWGZLOWPBEIJ-GOSISDBHSA-N	313.526	4.965	30	40	DJEB	
CCSc1cccc(C(=O)Nc2sc(C)c(C)c2C#N)c1	4585799	VGRLADXIIPBUBB-UHFFFAOYSA-N	316.451	4.601	30	40	DJEB	
CCOc1cc(C#N)cc(Cl)c1OCc1ccccc1Cl	5953448	OTYRJCHFJBHRJX-UHFFFAOYSA-N	322.191	4.843	30	40	DJEB	
C/C(Nc1cccc(Cl)c1)=C1\Sc2ccccc2C1=O	100094548	IDVJPPKNDFHUQI-MHWRWJLKSA-N	301.798	4.972	30	40	DJEB	
CCCCCCCCN(CCCCCCCC)C(=O)[C@H](C)O	104038932	QOOLVMWGEUYJLP-SFHVURJKSA-N	313.526	4.917	30	40	DJEB	
O/N=C1/CCC=CCCC=CCC[C@H]1n1cnc2ccccc21	1559625653	POOKLSFVXSXPLA-QENBJUDXSA-N	309.413	4.874	30	40	DJEB	
Cc1ccc(-c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc1	1458696	GLSIAGVHZXCBAV-CQSZACIVSA-N	303.365	4.695	30	40	DJEB	
O=C(Oc1ccc(/C=N/c2ccccc2)cc1)c1ccccc1	3147829	SGUPKXZZSYIKCB-RCCKNPSSSA-N	301.345	4.656	30	40	DJEB	
N#Cc1ccc(NC(=O)Cc2cccc3ccccc23)cc1Cl	5937896	PANUVHXFJKTVHW-UHFFFAOYSA-N	320.779	4.546	30	40	DJEB	
Cc1cc(C(=O)/C=C/c2ccc(Br)cc2)c(C)o1	7910113	IASXGIRDMWDKIE-VMPITWQZSA-N	305.171	4.555	30	40	DJEB	
O/N=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1	138445	DDTOPKBJUZVLHL-CGOBSMCZSA-N	323.192	4.792	30	40	DJEB	
C=CCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1	6855846	AYTXVBDWKQKRJZ-UHFFFAOYSA-N	322.235	4.848	30	40	DJEB	
O=C(/C=C/c1ccccc1)O/N=C1\CCCSc2ccccc21	7036886	GVZUTJVKYLQMRY-UBZACWCHSA-N	323.417	4.533	30	40	DJEB	
N#CCCN(c1ccccc1)c1ccc(Br)cc1F	95915716	WFPULVKXQNRJSW-UHFFFAOYSA-N	319.177	4.640	30	40	DJEB	
O=[N+]([O-])c1ccc2c(c1)Cc1cc(/N=C\c3ccccc3)ccc1-2	104391478	UEACXKCPIVGUMT-BKUYFWCQSA-N	314.344	4.917	30	40	DJEB	
Cc1sc(/N=C/c2c(C)n(C)c3ccccc23)c(C#N)c1C	408812169	CGKMLLSGYPAAEH-KEBDBYFISA-N	307.422	4.787	30	40	DJEB	
CC(C)(C)NC(CCN1CCCCC1)=Nc1ccc(Cl)cc1	1572273	JGMJXQUJLPOBOM-UHFFFAOYSA-N	321.896	4.634	30	40	DJEB	
C=CCN(C(=O)c1cc(C)nc2cc(F)ccc12)c1ccccc1	32816584	LNXCFGRJUISSPR-UHFFFAOYSA-N	320.367	4.515	30	40	DJEB	
CCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccc(C)cc1	13777560	MWJVBZKKCFJVFN-ATVHPVEESA-N	323.417	4.568	30	40	DJEB	
CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12	70665666	XUSCYHABPVPGGG-UHFFFAOYSA-N	314.473	4.967	30	40	DJEB	biogenic
Brc1cccc(/C=N/c2cccc3ncccc23)c1	101097584	HKQRMNRUJBCBQL-YBFXNURJSA-N	311.182	4.748	30	40	DJEB	
CC(C)(C#N)[C@H](OC(=O)c1ccc(Cl)cc1)c1ccccc1	500453	RIURNBMHGPEFQR-MRXNPFEDSA-N	313.784	4.788	30	40	DJEB	
CCCCCCCCc1nc2sc3c(c2c(=O)[nH]1)CCCC3	100033302	RRZXQLIQXMLCPN-UHFFFAOYSA-N	318.486	4.766	30	40	DJEB	
CC1=Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(F)cc1)C2	100128224	WBMMDRDZBNGXJA-CQSZACIVSA-N	320.367	4.744	30	40	DJEB	
COc1ccc(OC)c(S/C=C/C(=O)c2ccc(C)cc2)c1	16291698	KZQMNGOYTGKOSU-ZHACJKMWSA-N	314.406	4.501	30	40	DJEB	
O=C(O)c1ccc(-n2cccc2/C=N\c2ccc(Cl)cc2)cc1	408932100	UBOLNYGZDZBNSV-NDENLUEZSA-N	324.767	4.580	30	40	DJEB	
C=CCc1cc(CNc2cccc(Cl)c2C)cc(OC)c1O	409118738	PZICWWRGWSYQFN-UHFFFAOYSA-N	317.816	4.703	30	40	DJEB	
Clc1ccc(/C=N/N=C/c2c[nH]c3ccccc23)c(Cl)c1	3033169	HPYMOHPOQXOHBP-VDEHPEQNSA-N	316.191	4.928	30	40	DJEB	
CCCOC(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1	4119267	HXPNTYMDDZWIHE-XDHOZWIPSA-N	301.773	4.657	30	40	DJEB	
Cc1cccc(C(=C2C(=O)c3ccccc3C2=O)c2ccccc2)c1	4578572	AFMUQGZFRCQUSR-UHFFFAOYSA-N	324.379	4.876	30	40	DJEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cc(Cl)ccc1OC)C2	4867056	SODWNTMVABSRPI-KZULUSFZSA-N	319.832	4.670	30	40	DJEB	
N#Cc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1	6276521	JWWKVQFJCUTZKQ-UHFFFAOYSA-N	322.220	4.674	30	40	DJEB	
CN1/C(=C\C(=O)c2ccc(Cl)cc2)Sc2ccccc21	100501108	YQKVHOFMQZBZCQ-MHWRWJLKSA-N	301.798	4.606	30	40	DJEB	
CC[C@@H](C)c1ccc(/N=C\c2cc3c(cc2OC)OCO3)cc1	409065993	ADCSNTLCGRVRTJ-RBFBNPFJSA-N	311.381	4.688	30	40	DJEB	
N#Cc1nc(-c2cccs2)oc1NCc1ccc(Cl)cc1	544796	AFILDYDBLXSSMU-UHFFFAOYSA-N	315.785	4.540	30	40	DJEB	
O=C(/C=C\C=C\c1ccccc1)c1ccc(Br)cc1	6192671	WCJMWFPTUMNNOI-HXGSSHHBSA-N	313.194	4.901	30	40	DJEB	
Cc1ccccc1/C=C/C(=O)c1cccc(Br)c1	6338163	YUMSRALUFKYCQF-MDZDMXLPSA-N	301.183	4.654	30	40	DJEB	
CC(C)[C@@H](C(=O)Nc1ccc(C#N)cc1)c1ccc(Cl)cc1	6880854	UDNSHPJMQWSGFT-QGZVFWFLSA-N	312.800	4.590	30	40	DJEB	
COc1ccc(C(=O)/C=C\Nc2ccc(Cl)cc2Cl)cc1	100661921	JNEGLDKZVIITMM-HJWRWDBZSA-N	322.191	4.811	30	40	DJEB	
COc1cccc(/N=C/c2cccn2-c2ccc(Cl)cc2)c1	59678415	ZHALUDLXZIWDHC-DEDYPNTBSA-N	310.784	4.890	30	40	DJEB	
Cc1cc(C)c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1	575358731	BBBCVDAKLCLMET-UHFFFAOYSA-N	316.216	4.627	30	40	DJEB	
CC(=O)O[C@@]12CC(C)(C)C[C@@](C)(CC3=C1C(=O)CC(C)(C)C3)C2	344547	HFWRIABUPQZTEU-WOJBJXKFSA-N	318.457	4.594	30	40	DJEB	
CC(=O)c1ccc(/N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1	3152332	SWRXEFGEJSTJID-STHOXOPSSA-N	318.420	4.903	30	40	DJEB	
O=C(/C=C/Nc1cccc(F)c1)c1ccc(Cl)c(Cl)c1	4725655	RLOSVDPOTSOIIN-VOTSOKGWSA-N	310.155	4.941	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2c(C)cccc2Cl)cc1	51318892	WBOBYLDOMPMZJA-VAWYXSNFSA-N	315.800	4.856	30	40	DJEB	
COc1ccc(C(=Nc2ccccc2)c2ccc(OC)cc2)cc1	565178	SEIIFYPSYUDMCA-UHFFFAOYSA-N	317.388	4.873	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(F)c(Cl)c2)cc1	51318864	GFTZNFQMLPLQBT-MDZDMXLPSA-N	319.763	4.686	30	40	DJEB	
CCCCCC[C@@](C)(O)C#Cc1ccc(OC(C)(C)C)cc1	95631453	SPWUZHLZBZUGPT-HXUWFJFHSA-N	302.458	4.937	30	40	DJEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C/c1ccccc1OC(F)F)C2	6393439	XDTXJGAJPNWKII-AKUKXZINSA-N	320.383	4.909	30	40	DJEB	
N#Cc1ccc(CSc2ccc(Br)cc2)cc1	37374534	RQDGYCOUQGODJE-UHFFFAOYSA-N	304.212	4.613	30	40	DJEB	
C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1C(=O)O	44362001	WZYZDHVPSZCEEP-DLBZAZTESA-N	324.461	4.870	30	40	DJEB	
Oc1ccc(Cl)cc1/C=N/c1cccc(OC(F)(F)F)c1	100037474	YSNBQDSCQYTXHN-UFWORHAWSA-N	315.678	4.695	30	40	DJEB	
CC(C)(C)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1	6313491	FYRYPSLSUAPZQG-FMIVXFBMSA-N	309.365	4.788	30	40	DJEB	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC[C@@H](C)CCO	31166143	NSRKLZRKJJQJLD-WGLCMCTQSA-N	322.489	4.649	30	40	DJEB	biogenic,in-vitro
Cc1cc(/N=C/c2cc(C)c(O)c(C)c2)ccc1Br	107878339	GNBWHAXJQSBKLM-GIJQJNRQSA-N	318.214	4.831	30	40	DJEB	
CCc1cccc2c(C#N)cn(CCOc3ccc(C)c(C)c3)c12	409194505	MNCCWJNSXIMVJN-UHFFFAOYSA-N	318.420	4.771	30	40	DJEB	
CC(C)(C)c1ccc(-c2nc3ccccc3c(O)c2C#N)cc1	95346092	RUOMYPVYYBGSBP-UHFFFAOYSA-N	302.377	4.777	30	40	DJEB	
CC[C@H](C)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	1083807041	UDHFBWKGMNCWEV-LURJTMIESA-N	320.195	4.865	30	40	DJEB	
N#CC(CCOc1ccccc1)(c1ccccc1)c1ccccc1	1654121	JJXGLDVXYVDTRE-UHFFFAOYSA-N	313.400	4.965	30	40	DJEB	
CCN(CC)[C@@H](C)C#CCC(c1ccccc1)c1ccccc1	2268299	DPQYEELCNOCHPD-IBGZPJMESA-N	305.465	4.942	30	40	DJEB	
C=CCC1(O)[C@@H](C)[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C	4866066	ZUUADKUWXZZSRS-JADJLQFSSA-N	321.464	4.652	30	40	DJEB	
CC1=CC(=O)C[C@H]2[C@@](C)(CC[C@H](C)CC(=O)O)[C@H](C)CC[C@@]12C	31165847	RNWHJFUXZQBBLK-RVIPTACNSA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
Oc1ccccc1/C=N\c1ccccc1/N=C\c1ccccc1O	100015840	HXFYGSOGECBSOY-JZTLMNBPSA-N	316.360	4.599	30	40	DJEB	
C/C(=N\Nc1ccccn1)c1ccc(Cl)c(Cl)c1Cl	6566201	NCMZDTNXBOERBJ-QGMBQPNBSA-N	314.603	4.878	30	40	DJEB	
C=C(C)[C@@H]1CC=C(C)C(=NNC(=S)Nc2ccc(C)cc2)C1	12403948	JADJHGIDYHYEFB-OAHLLOKOSA-N	313.470	4.570	30	40	DJEB	
C[C@@H]1CCc2nc(Cl)c(C#N)c(-c3ccc(F)cc3)c2C1	96511113	BQWKNBRDYRVIJB-SNVBAGLBSA-N	300.764	4.538	30	40	DJEB	
COc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1O	7930450	JWUJBBMWQQQDSS-RCCKNPSSSA-N	318.376	4.573	30	40	DJEB	
Cc1cc(O)c(C(C)C)cc1/N=C\c1cc(Cl)ccc1O	104343189	RHUHMHOEBSLWDL-OCKHKDLRSA-N	303.789	4.934	30	40	DJEB	
CC[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(C)O	242495604	GKWVJHHIDKWNKZ-XUDSTZEESA-N	316.485	4.659	30	40	DJEB	
COc1ccc(/C=C2\CCCC(=C3SCCS3)C2=O)cc1	3351243	CZWGMHDZPYCBLQ-ACCUITESSA-N	318.463	4.523	30	40	DJEB	
N#Cc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1	4920908	KGOGTVMMQWCSPI-XQNSMLJCSA-N	311.388	4.599	30	40	DJEB	
C[C@@H]1C(=NO)[C@@H](C)[C@@H](c2ccccc2)N(N=O)[C@@H]1c1ccccc1	5850840	OKZJJNGCIWTGDK-QZCPTFHJSA-N	323.396	4.568	30	40	DJEB	
CCOc1ccccc1/C=N\Nc1nc(-c2ccccc2)cs1	12367466	AFFVXEOERAMLIU-UNOMPAQXSA-N	323.421	4.655	30	40	DJEB	
CCCCCCCOC(=O)COc1ccc(Cl)cc1Cl	1732200	HZQJGWTYZAWPLJ-UHFFFAOYSA-N	319.228	4.886	30	40	DJEB	
CC(C)c1ccc2c(c1)/C(=N/Nc1ccc(Cl)cc1)C(O)=N2	6672554	IZDWFQWRUOTJJH-UHFFFAOYSA-N	313.788	4.881	30	40	DJEB	
FC(F)(F)Oc1ccc(/N=C/c2c[nH]c3ccccc23)cc1	46422	XUZDOYZRNIKFLN-AWQFTUOYSA-N	304.271	4.817	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2ccc(Br)s2)cc1	5128029	DWJBUWIWFZLTJR-SOFGYWHQSA-N	307.212	4.715	30	40	DJEB	
O=C(/C=C/c1ccc(Br)cc1)c1cccc(Cl)c1	6340564	QUWMXEGITWCFEO-RMKNXTFCSA-N	321.601	4.999	30	40	DJEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2cccc3c2CCCC3)c1	44844348	RMYFHHDFAMQGIE-OUKQBFOZSA-N	305.421	4.991	30	40	DJEB	
N#Cc1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1	72119964	RBVOYLWVOIUTTD-UHFFFAOYSA-N	324.283	4.636	30	40	DJEB	
C=C(C)C[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21	4081987	VALAOKJKJCBHRS-UHFFFAOYSA-N	311.408	4.919	30	40	DJEB	
Cc1ccc(-c2csc3ncnc(S[C@@H](C)C#N)c23)cc1	7234144	XDOUKIPEQJGARF-NSHDSACASA-N	311.435	4.671	30	40	DJEB	
Cc1cc(/C=N\c2ccc(-n3c(C)ccc3C)cc2)c(C)n1C	408768940	MMTFHJCPKJAXPR-BKUYFWCQSA-N	305.425	4.800	30	40	DJEB	
Cc1c(C)c(C)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(C)c1C	4277429	SDRBEXRJZIKEIB-SOFGYWHQSA-N	322.404	4.854	30	40	DJEB	
O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl	6048375	ONEJYZINQASUIA-ORCRQEGFSA-N	321.159	4.618	30	40	DJEB	
O=C(C1=C[C@H]2Cc3ccccc3[C@@H]2C=C1)c1ccc(Cl)cc1	108293663	MNHDHSXKDGNBDW-VQIMIIECSA-N	306.792	4.975	30	40	DJEB	
CCCOc1ccc(/C=N/Nc2cc(C)nc3ccccc23)cc1	41127758	LYCVFTQMBCAFQV-KGENOOAVSA-N	319.408	4.778	30	40	DJEB	
C=C1CCC[C@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C=CC1=O	85738251	NXIFNLNXFPAWTO-KQLYMOGASA-N	312.453	4.810	30	40	DJEB	
C[C@H]1CCc2nc(Cl)c(C#N)c(-c3cccc(F)c3)c2C1	96511112	OOKLBFKCPGKPTD-JTQLQIEISA-N	300.764	4.538	30	40	DJEB	
CCCCCCCC(=O)Nc1sc2c(c1C#N)CCCC2	97941801	BJICMCIZETTWAJ-UHFFFAOYSA-N	304.459	4.798	30	40	DJEB	
C[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(F)cc1	9090081	UBTAVUFTDVTGTN-YUNKPMOVSA-N	322.383	4.658	30	40	DJEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2cccc(Cl)c2F)c1	44844553	XBLQBWNDGRMCAC-CMDGGOBGSA-N	303.764	4.904	30	40	DJEB	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C]1C3	1560407465	GAMAOXKXDPLFKM-QQXMDYFESA-N	301.450	4.998	30	40	DJEB	
Cc1cc(C)c(O)c(/N=C/c2ccc(Br)cc2)c1	243558	PAPFWFDMEQJEAV-RQZCQDPDSA-N	304.187	4.522	30	40	DJEB	
CN(C)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1	4136105	VXPHVHMTDLBAKR-NTEUORMPSA-N	317.388	4.508	30	40	DJEB	
CN/C(=N\c1cccc(C(F)(F)F)c1)c1cc(C)cc(C)c1	13285694	ZAYTYRGLUZPFRU-UHFFFAOYSA-N	306.331	4.620	30	40	DJEB	
COc1ccc2c(c1)-c1nc(/N=C/c3ccccc3)sc1CC2	408722537	JWSQTJPNBILVKV-UDWIEESQSA-N	320.417	4.668	30	40	DJEB	
CC(C)(C)NC(CCN1CCCCC1)=Nc1cccc(Cl)c1	1572270	OURDTIFZVSUDTC-UHFFFAOYSA-N	321.896	4.634	30	40	DJEB	
C=C1CC[C@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CC[C@H](C)CCO	77257181	GTIFKCGLBKITLG-PRIDNEQBSA-N	306.490	4.763	30	40	DJEB	biogenic,in-vitro
C[C@@H]1CC(C)(C)N(C)c2ccc(/C=N/c3ccc(O)cc3)cc21	198075808	VURWRHAFXTVNEA-CNRHGSOZSA-N	308.425	4.865	30	40	DJEB	
CCCCCOc1ccccc1/C=N/Nc1nc2ccccc2[nH]1	59417069	UFMMSJGLSPSQOC-XSFVSMFZSA-N	322.412	4.578	30	40	DJEB	
CCCCCCCCCc1ccc(OCCOC(C)=O)cc1	104260026	KIYHFIFEGVBZIK-UHFFFAOYSA-N	306.446	4.922	30	40	DJEB	
COc1ccc(/N=C\c2c(C)n(C)c3ccccc23)cc1Cl	408849533	WYDKNWONQBPOMF-JAIQZWGSSA-N	312.800	4.899	30	40	DJEB	
Cc1ccc([C@H](NCc2cccc(C#N)c2)c2ccccc2)cc1	25410062	APCOOVACWQNOEO-JOCHJYFZSA-N	312.416	4.746	30	40	DJEB	
COc1ccc(-n2cccc2/C=N/c2ccc(F)cc2F)cc1	408955987	ZJTWQLYJGXHWNV-CIAFOILYSA-N	312.319	4.515	30	40	DJEB	
CC(C)(C)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	1083806972	GWUJOMWAGHBQDK-UHFFFAOYSA-N	320.195	4.865	30	40	DJEB	
CC(C)c1ccc([C@H]2O[C@@]23CSc2ccccc2C3=O)cc1	8782809	QFXYQNNHLVYFHQ-RTBURBONSA-N	310.418	4.609	30	40	DJEB	
CCCC[C@H](CC)[C@H](O)C#Cc1ccc(OC(C)(C)C)cc1	95631429	YPDBGPQTKMJKJA-PKOBYXMFSA-N	302.458	4.793	30	40	DJEB	
N#Cc1nc(Cl)c(Cl)c(Nc2cccc(F)c2)c1Cl	92199	APOIQISAZIMYHV-UHFFFAOYSA-N	316.550	4.796	30	40	DJEB	
CCOc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1	9195077	RBPXDRJGWGPYNB-VXLYETTFSA-N	323.223	4.516	30	40	DJEB	
CCOc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1	32100108	SJAQCMAGUAUQCD-VAWYXSNFSA-N	301.773	4.547	30	40	DJEB	
CCCCCCCCCCCCCCOC(=O)C[N+](C)(C)C	100070029	ZHGODHXATVLZHE-UHFFFAOYSA-N	314.534	4.937	30	40	DJEB	
CCCCCCCCCCCCCCCCOC[C@H](O)CN	100237629	KNBRPQDRSHZFPQ-LJQANCHMSA-N	315.542	4.804	30	40	DJEB	
O=C(/C=C/Nc1ccccc1)c1cnc(-c2ccccc2)s1	100430609	FINKEXTWYXAWEH-VAWYXSNFSA-N	306.390	4.619	30	40	DJEB	
CCOc1cc(/C=N/O)ccc1OCc1ccc2ccccc2c1	6351082	XBNVSJNVZCIFEZ-FYJGNVAPSA-N	321.376	4.626	30	40	DJEB	
CCOc1ccc(/N=C/c2ccc(Cl)c(Cl)c2)c(O)c1	18205351	AUISBXAVZZRMPC-GIJQJNRQSA-N	310.180	4.848	30	40	DJEB	
O=C1/C(=C/c2cccc(Br)c2)Sc2ccccc21	195400	VEFFQACVMUDIJO-ZROIWOOFSA-N	317.207	4.779	30	40	DJEB	
C=CCC1(O)[C@@H](C)[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1C	4866067	ZUUADKUWXZZSRS-MRTDBNBISA-N	321.464	4.652	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)c2cc(C)ccn2)cc1	100593514	MKWDCHFPVNRHOD-UHFFFAOYSA-N	311.425	4.970	30	40	DJEB	
CCc1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1	4957139	RPXGUDUSFSPNNR-XDHOZWIPSA-N	307.422	4.819	30	40	DJEB	
C/C(=C\C(=O)c1ccccc1)Nc1cccc(Br)c1	32100282	RNENZBMWXAUSDR-ZRDIBKRKSA-N	316.198	4.648	30	40	DJEB	
CC(C)=N/N=C(/Cc1nc2ccccc2[nH]1)c1cccc(Cl)c1	35730058	WTZPMFJFUJUHHG-QJOMJCCJSA-N	324.815	4.644	30	40	DJEB	
CCN1/C(=C/C=C\C(=O)c2ccccc2)Sc2ccccc21	96094075	NZOWVNKBBLMBHB-ZEQMLXSTSA-N	307.418	4.899	30	40	DJEB	
O/N=C1/CC/C=C/CC/C=C/CC[C@@H]1N1CCc2ccccc21	100976937	ODBCSSSVPUWJFZ-VABWXBAJSA-N	310.441	4.715	30	40	DJEB	
CC(=O)Nc1ccc2c(c1)/C(=N\c1ccccc1)c1ccccc1-2	102832281	JZPBHVHOUJWMJW-LNVKXUELSA-N	312.372	4.795	30	40	DJEB	
CC(C)(C)C1CCC2(CC1)[C@H](C(=O)c1ccccc1)C2(C#N)C#N	989022	NWFALZFSJRLFPN-IPCDKGFNSA-N	320.436	4.755	30	40	DJEB	
CCCCCCCCCCCC(=O)C(=O)c1ccc(O)cc1O	1563294	YUOWXXUSJKVRHV-UHFFFAOYSA-N	320.429	4.771	30	40	DJEB	
Cc1ccc(Cl)cc1N/C=C1/C(=O)[C@]2(C)CC[C@H]1C2(C)C	2025298	VMAPGIMVGQGDAF-IUSOGQAPSA-N	303.833	4.969	30	40	DJEB	
C=C(C)[C@H]1CC=C(C)C(=NNC(=S)Nc2ccc(C)cc2)C1	12403949	JADJHGIDYHYEFB-HNNXBMFYSA-N	313.470	4.570	30	40	DJEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C	59542344	DNZAUZMYWADSJC-TVWVXWENSA-N	300.486	4.784	30	40	DJEB	
O=C1C(O)=C/C(=N\c2ccc(Cl)c(Cl)c2)c2ccccc21	105587659	OMVQFHMMTBJHSD-XMHGGMMESA-N	318.159	4.752	30	40	DJEB	
C#CCOc1c(Cl)cc(Cl)cc1CNc1ccccc1C	409135061	QXMLXHGBUTZKFD-UHFFFAOYSA-N	320.219	4.926	30	40	DJEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1nc3ccccc3s1)C2	27587664	WCXFXJVDGMDUHM-KZULUSFZSA-N	312.438	4.617	30	40	DJEB	
Cc1ccc(Sc2oc(-c3ccc(F)cc3)nc2C#N)cc1	27663328	HVYYJXYDAJMADU-UHFFFAOYSA-N	310.353	4.812	30	40	DJEB	
Clc1cccc(Cl)c1CN/N=C/C=C/c1ccccc1	9195930	HFYRBRBGASMDIH-CEGJKDKLSA-N	305.208	4.782	30	40	DJEB	
C[C@@H]1C(=NO)[C@H](C)[C@H](c2ccccc2)N(N=O)[C@@H]1c1ccccc1	17221455	OKZJJNGCIWTGDK-BZUPMSHVSA-N	323.396	4.568	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)c2ccc(C)cn2)cc1	100593308	AMNWIZZSVINXAF-UHFFFAOYSA-N	311.425	4.970	30	40	DJEB	
O/C(=C/C=N/Cc1ccccc1)c1ccc(Br)cc1	101062671	VUQPFPGQGDXIAO-IRYLMLMTSA-N	316.198	4.619	30	40	DJEB	
O=C1C(=C2SCCCS2)CCC[C@@]12C[C@H]2c1ccccc1	3353306	PQZUCECXZRDHCJ-YJBOKZPZSA-N	316.491	4.995	30	40	DJEB	
Cc1ccnc(N/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c1	32100237	AEMJAGHXBBUJJZ-WYMLVPIESA-N	314.388	4.866	30	40	DJEB	
CCCCCCCCCCCCCC[C@@H](NC(C)=O)C(=O)O	100305177	QKSZWOKZJCYLBX-QGZVFWFLSA-N	313.482	4.667	30	40	DJEB	
COC(=O)c1cccc(/N=C\c2ccc(-c3cccc(F)c3)o2)c1	409014602	XNFPOMBKPRLREV-MTJSOVHGSA-N	323.323	4.623	30	40	DJEB	
C#CCOc1ccc2ccccc2c1/C=C1\Cc2ccccc2C1=O	409370077	KNRMIIVWTGBHFO-OBGWFSINSA-N	324.379	4.674	30	40	DJEB	
N#Cc1nc(-c2ccc(Cl)cc2)oc1NCCc1ccccc1	65814	XYMGVYWQGDYSTI-UHFFFAOYSA-N	323.783	4.521	30	40	DJEB	
CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccnc3)c2C#N)C1	267694	WOFLTMIGGGGDLV-OFJBCHTGSA-N	323.465	4.916	30	40	DJEB	
N#Cc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1	4919655	ZQRNXQZNMKLZMP-UFWORHAWSA-N	324.598	4.964	30	40	DJEB	
CC(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	5384152	RHMWEUQYUAMKJN-LBPRGKRZSA-N	318.486	4.755	30	40	DJEB	
C(=N/Nc1ccccc1)\c1ccccc1OCc1ccccc1	58625434	AFIVRHITBUOOGO-RCCKNPSSSA-N	302.377	4.712	30	40	DJEB	
C=CCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12	216940153	GDMUYMBKVFYJML-UHFFFAOYSA-N	303.361	4.553	30	40	DJEB	
C=CCOc1ccc(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1	223474297	RXHCHPSKMKKHOM-KRWDZBQOSA-N	323.436	4.668	30	40	DJEB	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@]21CCCO1	263609212	UVAQHLGVSKJLTI-OXZADQLBSA-N	314.469	4.677	30	40	DJEB	
C=C1C[C@H](OC(=O)c2cccnc2)C(C)(C)CC2=C(C)CC[C@@H]12	519521	XKGBSRBIFVSIOI-WMZOPIPTSA-N	311.425	4.710	30	40	DJEB	biogenic
COc1ccc(/C=C/C(=O)c2cc(Cl)cc(Cl)c2)cc1	40448134	BYTKAPQQFIGGME-QPJJXVBHSA-N	307.176	4.898	30	40	DJEB	
CCCCCCCCCCCCCCCCOC[C@@H](N)CO	71788545	BAJLFGHOMLHSCH-IBGZPJMESA-N	315.542	4.804	30	40	DJEB	in-vitro
Cc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1Cl	575361589	UIUHIJVYBUTLDC-UHFFFAOYSA-N	322.607	4.664	30	40	DJEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl	6888911	DEMIYQWODQBPOM-QPJJXVBHSA-N	322.147	4.798	30	40	DJEB	
N#Cc1cc2nc(-c3ccccc3)n(C3CCCC3)c2cc1C#N	15080723	SRHGOYNLKCYYFW-UHFFFAOYSA-N	312.376	4.562	30	40	DJEB	
Cc1ccc(Nc2c(C#N)cnc3ccc(F)cc23)cc1Cl	17120791	KMIHSFMNERBNDE-UHFFFAOYSA-N	311.747	4.951	30	40	DJEB	
CCCCN(C(=O)c1ccc(Cl)c(C#N)c1)c1ccccc1	95462466	LCKXKQMGACJSQC-UHFFFAOYSA-N	312.800	4.659	30	40	DJEB	
O=Cc1cc(C(F)(F)F)c(C(F)(F)F)cc1C(F)(F)F	98174968	XLVHSPXJJXTMLA-UHFFFAOYSA-N	310.115	4.556	30	40	DJEB	
N#Cc1cc(N)c(Oc2ccc(Cl)cc2)n1C1CCCC1	225882242	ZXQKYOMTDPHTMS-UHFFFAOYSA-N	301.777	4.503	30	40	DJEB	
Fc1cccc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)c1	4921795	RHWKYILHWYMDTA-DNTJNYDQSA-N	316.685	4.944	30	40	DJEB	
Brc1ccc(/N=C2/CSc3ccccc3N2)cc1	17200682	HKLOWWYQKAHRSF-UHFFFAOYSA-N	319.227	4.697	30	40	DJEB	
COc1ccc(/C=C2/CCC(=C3SCCCS3)C2=O)cc1	51329775	BNAOLSMHNOSVJM-QBFSEMIESA-N	318.463	4.523	30	40	DJEB	
Cc1cc(N2CCCC2)c(F)cc1/C=N\c1ccccc1F	109303877	WXSCTAWIPDUACC-MTJSOVHGSA-N	300.352	4.624	30	40	DJEB	
C=CCn1c(-c2ccccc2)c(C)s/c1=N\c1cccc(O)c1	2677243	VIBBXKBXPKHQQI-VXPUYCOJSA-N	322.433	4.649	30	40	DJEB	
Cc1ccsc1/C=N/N=C1c2ccccc2-c2ccccc21	3209637	ZTTJVPMFNKPIKS-UDWIEESQSA-N	302.402	4.908	30	40	DJEB	
CC1=C(CC[C@@H](C)CC(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]2CC1=O	14619763	BARZJLALPXZLMN-YXKFXFPPSA-N	320.473	4.999	30	40	DJEB	biogenic,in-vitro
Cc1cccc(Cl)c1/N=C/c1cc(Br)ccc1O	44835869	PZUGAODUNFLVJW-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
Cc1ccc(/N=C(\CC(C)C)C2C(=O)c3ccccc3C2=O)cc1	104223551	FRIPVDRFRRXTGL-RELWKKBWSA-N	319.404	4.809	30	40	DJEB	
Cc1cc(C#N)c(C)n1-c1ccc(Br)cc1C(C)C	223709294	PRUZLRJCIKAEBY-UHFFFAOYSA-N	317.230	4.852	30	40	DJEB	
Cc1cc(/C=N\c2ccc3ncccc3c2)ccc1N1CCCC1	408853735	RDBHHXOAHICSDU-HAHDFKILSA-N	315.420	4.894	30	40	DJEB	
CCc1c(C)sc(NC(=O)c2cccc3ccccc23)c1C#N	484085	GFOQBMWHHAQZOL-UHFFFAOYSA-N	320.417	4.896	30	40	DJEB	
N#Cc1cc2c(nc1SCc1ccccc1Cl)CCCC2	502289	WVTAUZULMYDCDT-UHFFFAOYSA-N	314.841	4.778	30	40	DJEB	
C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	13542964	RWBRUCCWZPSBFC-SJOKZOANSA-N	316.485	4.515	30	40	DJEB	endogenous,in-man
CCCCC[C@@H](CN1CCCCC1)C(=O)/C=C/c1ccccc1	17124521	QUVOZOFVNMRUGS-JWHUVLAVSA-N	313.485	4.951	30	40	DJEB	
CC1=CC(=O)C[C@H]2[C@@](C)(CC[C@@H](C)CC(=O)O)[C@H](C)CC[C@@]12C	31165851	RNWHJFUXZQBBLK-CJUDFOOJSA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
COc1ccc(C/N=C\c2cccn2-c2ccc(Cl)cc2)cc1	408821605	JJKYETLWWGDRRL-STZFKDTASA-N	324.811	4.758	30	40	DJEB	
C=C(C)COc1ccc2c(c1)O/C(=C\c1ccc(C)cc1)C2=O	489806	VGABSXSIIWJBSD-GRSHGNNSSA-N	306.361	4.566	30	40	DJEB	biogenic
CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccn3)c2C#N)C1	6323054	NOGMUZWFUSMSCU-UMYHVIPVSA-N	323.465	4.916	30	40	DJEB	
C=CCn1c(-c2ccc(Br)cc2)cnc1SCC	44085269	RIFNYMIPFOWXGO-UHFFFAOYSA-N	323.259	4.611	30	40	DJEB	
C=CCc1cc(CNc2cccc(C)c2)cc(OCC)c1OC	409111924	AFRNGAHAQQBBIZ-UHFFFAOYSA-N	311.425	4.743	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)Nc2cccnc2)cc1	38143480	KWZNRIZKQIPEFR-UHFFFAOYSA-N	312.413	4.683	30	40	DJEB	
O=C1C(=C2SCCCS2)CCC[C@]12C[C@@H]2c1ccccc1	3353301	PQZUCECXZRDHCJ-CRAIPNDOSA-N	316.491	4.995	30	40	DJEB	
Cc1ccc(-c2csc3ncnc(S[C@H](C)C#N)c23)cc1	7234145	XDOUKIPEQJGARF-LLVKDONJSA-N	311.435	4.671	30	40	DJEB	
C=CCOC(=O)c1ccc(OCc2ccc(C)cc2)c(Cl)c1	216813013	QZXDRDXTWUQVNO-UHFFFAOYSA-N	316.784	4.570	30	40	DJEB	
C=CCOc1ccc(Cl)cc1CNc1ccc(OCC)cc1	409109585	HSICJRLNHAGDLK-UHFFFAOYSA-N	317.816	4.916	30	40	DJEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C	118914880	DNZAUZMYWADSJC-GCOKGBOCSA-N	300.486	4.784	30	40	DJEB	
CC(C)c1ccc(N/N=C2\C(=O)Nc3ccc(C(C)C)cc32)cc1	223730469	GFMXYYYHKAEOAY-UHFFFAOYSA-N	321.424	4.702	30	40	DJEB	
C=CCc1cc(CNc2ccccc2C)cc(OCC)c1OC	409113031	HSFGLYGBSQVNHR-UHFFFAOYSA-N	311.425	4.743	30	40	DJEB	
C#CCOc1c(Cl)cc(Cl)cc1CNc1ccccc1	409119173	RDDMZCXGYKPHSC-UHFFFAOYSA-N	306.192	4.618	30	40	DJEB	
COc1cccc(/C=N/c2cc(-c3ccccc3)ccc2O)c1O	3033561	ZQSPBIOOSYKBQT-FYJGNVAPSA-N	319.360	4.524	30	40	DJEB	
CCCC/N=C(\S)N(C)N=C1CCC(c2ccccc2)CC1	13683863	VJWFEOOKXOZNJN-UHFFFAOYSA-N	317.502	4.718	30	40	DJEB	
Fc1cc(C#Cc2ccccc2)c(F)cc1C#Cc1ccccc1	218164875	KZHJOWPIWPJSLU-UHFFFAOYSA-N	314.334	4.764	30	40	DJEB	
C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21	4199005	WCTDTSOGXGUCRV-IWFBPKFRSA-N	310.437	4.677	30	40	DJEB	
CC(C)(C)/C(C=O)=N/Nc1c(Cl)cc(Cl)cc1Cl	4265438	AOAWWFSJVTXHQZ-MHWRWJLKSA-N	307.608	4.660	30	40	DJEB	
N#Cc1ccccc1CN[C@H](c1ccc(F)cc1)c1cccs1	40012087	RHDDCYNFCJQKRK-LJQANCHMSA-N	322.408	4.638	30	40	DJEB	
Cc1ccc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)cc1	59104241	HICQSRLBIYRZFO-RCCKNPSSSA-N	303.409	4.602	30	40	DJEB	
CCCCCCCCCCCCCCOCCOCCO	100365196	WNRNXKWTIJWZFQ-UHFFFAOYSA-N	302.499	4.713	30	40	DJEB	
Cc1ccccc1-n1c(C)cc(/C=N/Nc2ccccc2)c1C	409065826	UNILNCNPJWKNMM-KGENOOAVSA-N	303.409	4.849	30	40	DJEB	
O=C(/C=C/c1ccccc1)c1ccc(C#Cc2ccccc2)cc1	33376408	PVULYECFODNOCC-OBGWFSINSA-N	308.380	4.983	30	40	DJEB	
N#Cc1ccsc1NC(=O)c1sc2ccccc2c1Cl	3405978	MQLFHFOKWSKGRM-UHFFFAOYSA-N	318.810	4.740	30	40	DJEB	
C[C@@H](N[C@@H](C#N)CC12CC3CC(CC(C3)C1)C2)c1ccccc1	73332340	ZFTNCQDAADYNFW-PHFQPQGRSA-N	308.469	4.836	30	40	DJEB	
C=CCOc1c(CC=C)cc(CNc2ccccc2)cc1OC	409119210	SBMPUXRSGYTWFQ-UHFFFAOYSA-N	309.409	4.601	30	40	DJEB	
CC/C(=C1/C=CC(=O)S1)[C@H](CC)c1ccc(OC(C)=O)cc1	1711833	CYZIBHGLFHMMJY-XNSRXUQDSA-N	316.422	4.599	30	40	DJEB	
COc1ccccc1/C=N/N(Cc1ccccc1)c1ccccc1	4921582	IHORWPRKUTVXCT-CJLVFECKSA-N	316.404	4.736	30	40	DJEB	
CCOc1cc(C#N)cc(Cl)c1OCc1ccc(Cl)cc1	6439512	BORULXBRHGHQPP-UHFFFAOYSA-N	322.191	4.843	30	40	DJEB	
CC(/N=N\c1ccc(O)cc1)=N/Nc1nc2ccccc2s1	100719637	HZBIAHWTYAPGNG-ZRXXEUKSSA-N	311.370	4.531	30	40	DJEB	
CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)C1	1671329	WMGRPBXJTKDUHJ-YUDLKVPISA-N	316.485	4.515	30	40	DJEB	biogenic
Cc1ccc(/N=C2\C(=O)N(c3ccccc3)c3ccccc32)cc1	100138252	RSCHJVIFNUFKED-XDOYNYLZSA-N	312.372	4.794	30	40	DJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc(C)cc2O)C1	408562704	AGJILZRHPLJASE-ZQHYZAEZSA-N	301.430	4.802	30	40	DJEB	
O=C1/C(=C/c2ccc(F)cc2)CSc2ccc(Cl)cc21	8887738	AYQXGBKWEVKRBB-YRNVUSSQSA-N	304.773	4.851	30	40	DJEB	
COc1ccc(C(=O)/C=C\c2ccc(Cl)cc2Cl)cc1	16926368	UJAKORSMLGOYRP-UITAMQMPSA-N	307.176	4.898	30	40	DJEB	
CN(C)c1ccc(/C=C\C(=O)c2ccc3ccccc3c2)cc1	32274237	QYPURTOLIAZLRZ-ZROIWOOFSA-N	301.389	4.802	30	40	DJEB	
CCOc1ccccc1N/C=C\C(=O)c1ccc(Cl)cc1	104726557	FLRQJNFRUXTDAH-QXMHVHEDSA-N	301.773	4.547	30	40	DJEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)C(c1ccccc1)c1ccccc1	620317531	UFOLSUFFHDTDMW-BGYRXZFFSA-N	317.432	4.528	30	40	DJEB	
Cc1ccc(-c2c(C#N)cnc3c(-c4ccccc4)c(C)nn23)cc1	481533	PXVZYUQKDPKSKX-UHFFFAOYSA-N	324.387	4.552	30	40	DJEB	
Cc1ccc(-n2ccc(/C=N/c3cccc(C(=O)O)c3)c2)cc1C	6966761	OTMBALIMDZVCCI-CIAFOILYSA-N	318.376	4.543	30	40	DJEB	
CCOc1ccc(/N=C\c2c(Cl)cccc2Cl)c(O)c1	16928754	KJRJCLGGJCCECD-NVMNQCDNSA-N	310.180	4.848	30	40	DJEB	
CC(C)CCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2	20827862	ZNDPSOIYDVBGPV-UHFFFAOYSA-N	309.413	4.550	30	40	DJEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1ccccc1OC(F)(F)F	95633915	JCVGDWUHVVMJDX-HIFRSBDPSA-N	314.347	4.514	30	40	DJEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N1c2ccccc2C=Cc2ccccc21	100971147	MJUOBRCUBSEVGO-DOLQUOKISA-N	316.404	4.937	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N\C[C@@]23CCC4C[C@@H](C[C@@H](C4)C2)C3)cc1	217537030	BVQAVWXDZWXYQC-HSZPENJKSA-N	312.413	4.620	30	40	DJEB	
COc1ccc(-n2cccc2/C=N\c2ccc(C)cc2C)cc1	408858389	OZYQLDGEVPPCTR-STZFKDTASA-N	304.393	4.853	30	40	DJEB	
CC1(C)CC(=O)C2=C(C1)Oc1cc(O)ccc1[C@H]2c1ccccc1	546952	GLNCIYCFPXALQD-LJQANCHMSA-N	320.388	4.560	30	40	DJEB	
Fc1ccc(N/N=C/c2ccc(Cl)c(Cl)c2)c(F)c1	4919932	HAFKPWYEKPDZTD-CNHKJKLMSA-N	301.123	4.718	30	40	DJEB	
CSc1ccc(/C=N/Nc2cccc(C(F)(F)F)c2)cc1	5414447	ROABTNISPDOTMS-VXLYETTFSA-N	310.344	4.873	30	40	DJEB	
C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccc(-c2ccc(F)cc2)o1	5560549	SHKGEENZDCAXKB-JRABBWDTSA-N	300.377	4.683	30	40	DJEB	
Cc1cc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)ccc1F	408951415	JDVIIAJZUACMEW-HYARGMPZSA-N	321.399	4.741	30	40	DJEB	
COc1ccc(/C(C)=N\c2sc3c(c2C#N)CCCC3)cc1	349684	RLGFQAWSAAQQLD-NDENLUEZSA-N	310.422	4.648	30	40	DJEB	
Cc1ccc(Cl)c(N/C=C2\C(=O)[C@]3(C)CC[C@H]2C3(C)C)c1	2025852	HLXSUDISYCTUTM-YHWQZAKVSA-N	303.833	4.969	30	40	DJEB	
Brc1ccccc1/C=N/c1cccc2cnccc12	3232554	MFEGMCMXVVSYSG-YBFXNURJSA-N	311.182	4.748	30	40	DJEB	
N#Cc1ccccc1NC(=O)/C(=C/c1ccccc1)c1ccccc1	4696207	AHWPNDQVNSHSCO-HMMYKYKNSA-N	324.383	4.738	30	40	DJEB	
CC1=C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)CC1=O	4775250	TVTSDURKYARCML-IYRCEVNGSA-N	316.485	4.515	30	40	DJEB	biogenic,in-vitro
O=C(C1=C[C@@H]2Cc3ccccc3[C@@H]2C=C1)c1ccc(Cl)cc1	5875463	MNHDHSXKDGNBDW-QFBILLFUSA-N	306.792	4.975	30	40	DJEB	
Cc1cccc(CO/N=C2\CCCc3c2[nH]c2ccccc32)c1	6924236	FLPZPVHAYAJHOT-ZBJSNUHESA-N	304.393	4.734	30	40	DJEB	
N#Cc1cn(CCOc2cccc3ccccc23)c2ccccc12	7099398	MQDRAGZLLLVEBB-UHFFFAOYSA-N	312.372	4.745	30	40	DJEB	
CCCCc1ccc(/N=C2/C=C(O)C(=O)c3ccccc32)cc1	16639543	MEMZGSRLWPSELI-UZYVYHOESA-N	305.377	4.788	30	40	DJEB	
O=C(/C=C\c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1	32155689	IXRSRSAIQNFEBQ-FLIBITNWSA-N	303.317	4.644	30	40	DJEB	
Cc1ccc(O)c(N/C=C/C(=O)c2cccc3ccccc23)c1	409184109	WVAJBIXKBRSNLY-VAWYXSNFSA-N	303.361	4.662	30	40	DJEB	
COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1O	409217575	QHCOMUSVQDYBGJ-QGMBQPNBSA-N	310.180	4.767	30	40	DJEB	
CCC(CC)C(=O)Nc1sc2c(c1C#N)CCCCCC2	5917565	JXVVKTDKEQQWQF-UHFFFAOYSA-N	304.459	4.653	30	40	DJEB	
CCCCCCCCCNC(=O)c1ccc(Br)o1	97941819	DPRASUFLNZSVHA-UHFFFAOYSA-N	316.239	4.523	30	40	DJEB	
C=CCn1c(-c2ccc(C)cc2)csc1=Nc1cccc(O)c1	252666785	CGMUTRPRDFHAOC-UHFFFAOYSA-N	322.433	4.649	30	40	DJEB	
COc1ccccc1/N=C/c1cc(C)n(-c2ccc(F)cc2)c1C	408738122	OUSZOHVHBTYNFD-LPYMAVHISA-N	322.383	4.992	30	40	DJEB	
Fc1ccc(N/N=C/c2ccc(Cl)cc2Cl)c(F)c1	4923652	RMJXSTLOHHPAQE-CNHKJKLMSA-N	301.123	4.718	30	40	DJEB	
COc1ccc(/N=C(\Nc2ccccc2)c2ccccc2)cc1	6388992	JUZYJNXCZOYNPD-UHFFFAOYSA-N	302.377	4.886	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(OC)c1	6515554	PABVRGWYRWRSOK-MDWZMJQESA-N	324.420	4.897	30	40	DJEB	
C(=N/C1=N[C@H](c2ccco2)[C@H](c2ccco2)S1)\c1ccccc1	59461317	PXKZKEXEVVMXLA-AKLVUOHOSA-N	322.389	4.877	30	40	DJEB	
CCCCCC[C@H](C)CC1=C(O)C(=O)c2ccccc2C1=O	100685659	YNBCGOASIORCRW-ZDUSSCGKSA-N	300.398	4.874	30	40	DJEB	
CC1=CC(C)(C)N(C)c2ccc(/C=N/c3ccc(O)cc3)cc21	198146599	JXFTUMXQCKZHAO-FYJGNVAPSA-N	306.409	4.775	30	40	DJEB	
O=C1C(=C2SCCCS2)CCC[C@@]12C[C@@H]2c1ccccc1	3353304	PQZUCECXZRDHCJ-QAPCUYQASA-N	316.491	4.995	30	40	DJEB	
Cc1ccc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1	5128333	LLHDQQJFGVVDGI-FNORWQNLSA-N	307.758	4.514	30	40	DJEB	
O=C(/C=C/c1ccccc1)/C=C/c1c(F)c(F)c(F)c(F)c1F	16450795	LDDUEMJTNPQYEA-BLHCBFLLSA-N	324.248	4.678	30	40	DJEB	
Cc1cc(/N=C\c2cc(Cl)ccc2O)ccc1Br	40477022	ASYCIKGZRVETHB-IUXPMGMMSA-N	324.605	4.867	30	40	DJEB	
Brc1ccc(/C=N/C2C3CC4CC(C3)CC2C4)cc1	100056095	NYVFMAXEXMZJCG-VXLYETTFSA-N	318.258	4.693	30	40	DJEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3C(=C)C[C@]21CC	253531918	RPLCPCMSCLEKRS-ZEOIANDVSA-N	310.481	4.870	30	40	DJEB	
CCCOc1ccc(/C=N/c2ccc(OCC)cc2)cc1OC	6942129	RMBLBKBZKBDWCQ-XSFVSMFZSA-N	313.397	4.633	30	40	DJEB	
C=C(C)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1	6974668	AAKLPGIJONGEAJ-UHFFFAOYSA-N	319.433	4.874	30	40	DJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc(N(C)C)cc2)C1	408564229	WOFDIFQZCDAHSL-IYOXOMEYSA-N	314.473	4.854	30	40	DJEB	
CC[C@H](C)Oc1ccc(/C=N\c2ccc(OC)nc2)cc1Cl	409012195	JNASBSNCAOKJOJ-ZTPSMGMTSA-N	318.804	4.672	30	40	DJEB	
O=C(O)c1ccc(-n2cccc2/C=N\c2ccccc2Cl)cc1	409248307	PKSDPOORNPXRPP-NDENLUEZSA-N	324.767	4.580	30	40	DJEB	
CS/C(=C\C(=O)c1cccs1)[C@@H](C)C(=O)c1cccs1	344281	OWVRLJXSWQLOIN-AHEVQNHNSA-N	322.476	4.758	30	40	DJEB	
COc1ccc(C/N=C2/CCCc3c2[nH]c2ccccc32)cc1	4002397	GHPXHXLVAWJDEL-VZCXRCSSSA-N	304.393	4.502	30	40	DJEB	
N#Cc1nc(-c2cccc3ccccc23)oc1NC1CCCC1	16742551	ZSLSLOZNRYEQAY-UHFFFAOYSA-N	303.365	4.721	30	40	DJEB	
N#Cc1ccc(CN[C@@H](c2ccc(F)cc2)c2cccs2)cc1	40002641	SQUZNSNKYFVLEN-IBGZPJMESA-N	322.408	4.638	30	40	DJEB	
Cc1cc(C)c(C(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1	141559	WBKFHUBOXKXIQR-UHFFFAOYSA-N	324.449	4.676	30	40	DJEB	
C=C1C[C@@H](OC(=O)c2cccnc2)C(C)(C)CC2=C(C)CC[C@@H]12	519523	XKGBSRBIFVSIOI-FUHWJXTLSA-N	311.425	4.710	30	40	DJEB	biogenic
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C3CC3)c2C#N)C1	2747646	CAEFUWXWLPGFOS-GFCCVEGCSA-N	316.470	4.509	30	40	DJEB	
Cc1cc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc(C)c1O	6949453	RTZJMBQTXLHPGI-FPYGCLRLSA-N	318.319	4.507	30	40	DJEB	
N#Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1	8343111	PHOGJDLZZFEVMV-UHFFFAOYSA-N	314.344	4.603	30	40	DJEB	
C[C@H]1CCc2nc(Cl)c(C#N)c(-c3ccccc3F)c2C1	96511108	JHYUPLOTZBYXSI-JTQLQIEISA-N	300.764	4.538	30	40	DJEB	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1O	3623364	IWIZJXPOCCACCY-UHFFFAOYSA-N	312.781	4.708	30	40	DJEB	
N#Cc1ccsc1NC(=O)c1ccc(-c2ccccc2)cc1	4330525	LPTFCFLWHMJGIE-UHFFFAOYSA-N	304.374	4.539	30	40	DJEB	
CCCCCSc1cc(C)c(C#N)c2nc3ccccc3n12	12648618	VGYZOKHRRUEFBX-UHFFFAOYSA-N	309.438	4.950	30	40	DJEB	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC[C@H](C)CCO	31166147	NSRKLZRKJJQJLD-AQSUADJNSA-N	322.489	4.649	30	40	DJEB	biogenic,in-vitro
CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C	119256800	PMEUSGISYZOLDT-CCOGIYSMSA-N	316.485	4.756	30	40	DJEB	
C=C(C)COc1ccc([C@H]2OC[C@H](CC)[C@H](CCC)O2)cc1	4775034	MEGJGSNDKDGOFZ-SNRMKQJTSA-N	304.430	4.882	30	40	DJEB	
CC(C)(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1	33409563	DKCRWBSSRZAIIY-UXBLZVDNSA-N	308.377	4.609	30	40	DJEB	
C=CCOc1ccc(CNCCCCCCC)cc1OCC	102568117	OUTGOUKGZGNZLK-UHFFFAOYSA-N	305.462	4.710	30	40	DJEB	
COc1ccc(/C(C)=N/c2sc3c(c2C#N)CCCC3)cc1	103867955	RLGFQAWSAAQQLD-UDWIEESQSA-N	310.422	4.648	30	40	DJEB	
Cc1ccc(/C=C2\Cc3ccccc3C2=O)cc1Br	409367468	AOVMTCFTZMLBLB-RIYZIHGNSA-N	313.194	4.580	30	40	DJEB	
C/C=C\C(=O)Oc1ccccc1/C=C/C(=O)CCCCCC	17127569	BZHUPZHDWXVKBD-CBADJWCXSA-N	300.398	4.721	30	40	DJEB	
CCCCCCCCC(=O)Nc1ccc(C(=O)OCC)cc1	2057663	BIDDZKOGDAXJEK-UHFFFAOYSA-N	305.418	4.552	30	40	DJEB	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C3CC3)c2C#N)C1	2747645	CAEFUWXWLPGFOS-LBPRGKRZSA-N	316.470	4.509	30	40	DJEB	
Cc1ccc2nsnc2c1/N=C/c1c(O)ccc2ccccc12	2756720	LHTWUEJFOKEFTD-VXLYETTFSA-N	319.389	4.609	30	40	DJEB	
FC(F)(F)c1ccc2c3c(cccc13)C(F)(F)OC2(F)F	68590928	UHIWAYTUXUSTGM-UHFFFAOYSA-N	310.168	4.987	30	40	DJEB	
Oc1ccc2ccccc2c1/C=N/c1nc2c(s1)CCCC2	13120063	GMOQZXFQYPFUDV-YBFXNURJSA-N	308.406	4.631	30	40	DJEB	
Cc1cc(C)c(/C=C2\S/C(=N/c3ccccc3)NC2=O)c(C)c1	59514428	HNGVITCTSLBDIK-BOPFTXTBSA-N	322.433	4.503	30	40	DJEB	
N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1NC1CCCCC1	96346305	MXJLBZJGUJHMFP-CVEARBPZSA-N	307.397	4.562	30	40	DJEB	
N#Cc1cccc(N/C=C/C(=O)c2cc(Cl)sc2Cl)c1	100392492	BSQCTZDEOKGVOV-SNAWJCMRSA-N	323.204	4.735	30	40	DJEB	
C=CCOc1cccc(NC(=S)NC2(C(C)C)CCCC2)c1	225868732	VJJHYDNRLQETKL-UHFFFAOYSA-N	318.486	4.507	30	40	DJEB	
C=CCCCCCCCCCOC(=O)COc1ccccc1	4723086	GVXMCUFDJFQWKQ-UHFFFAOYSA-N	304.430	4.915	30	40	DJEB	
Cc1cccc(N/C(S)=N\N=C\[C@@H](C)c2ccccc2)c1C	13684545	FOSILCCZOQUSSZ-ONDHQXCVSA-N	311.454	4.791	30	40	DJEB	
C/C(=N\Nc1ccc(Br)cc1)c1ccc(Cl)cc1	13943481	WNQFPZVRSAKZGB-LICLKQGHSA-N	323.621	4.939	30	40	DJEB	
N#Cc1cc(N)c(Oc2ccccc2Cl)n1C1CCCC1	225881107	GJVNWFNEAQMTEA-UHFFFAOYSA-N	301.777	4.503	30	40	DJEB	
COc1ccc(/C=N/Nc2cc(C)nc3c(C)cc(C)cc23)cc1	5006985	GTBHENVBJUHVGK-CIAFOILYSA-N	319.408	4.615	30	40	DJEB	
C=CCSc1nc(Oc2ccccc2)c2sccc2n1	5631297	ODNAHSRJQUKZJC-UHFFFAOYSA-N	300.408	4.762	30	40	DJEB	
O=C1/C(=C/c2c(O)ccc3ccccc23)Sc2ccccc21	13564586	RLZSTASUMRSQME-WQRHYEAKSA-N	304.370	4.875	30	40	DJEB	
O=C(/C=C\Nc1ccc(Cl)cc1Cl)c1ccc(F)cc1	100661922	WRWQCZXBALDJPS-FPLPWBNLSA-N	310.155	4.941	30	40	DJEB	
CCCCCCCCC(=S)N1CCN(c2ccccc2)CC1	104060747	UBDVESLRTLLZCX-UHFFFAOYSA-N	318.530	4.887	30	40	DJEB	
C=C(C)[C@@H]1CCC(C)=C1CC(C)(C)COC(=O)c1cccnc1	519359	PMQZKIQYIIZKPZ-KRWDZBQOSA-N	313.441	4.957	30	40	DJEB	biogenic
C(=N/Nc1nc2ccccc2o1)\c1ccc(-c2ccccc2)cc1	4980043	MBAIITUQYYRRTC-KGENOOAVSA-N	313.360	4.941	30	40	DJEB	
COc1ccc(/C=N\c2c(C)ccc(C(C)C)c2O)cc1OC	17312097	PVQAEGLMRWCGEB-JAIQZWGSSA-N	313.397	4.592	30	40	DJEB	
COc1ccc(/C=N/N(C2CCCCC2)C2CCCCC2)cc1	20247878	CBLYSTFGJWOHMR-LTGZKZEYSA-N	314.473	4.997	30	40	DJEB	
N#CCCCCCOc1ccc(Cl)cc1Br	95738560	XQTYNDDGKFBYNC-UHFFFAOYSA-N	302.599	4.565	30	40	DJEB	
CC(C)COc1c(Br)cc(C(C)(C)C)cc1C#N	225292617	FKBYHZMXGDUOJP-UHFFFAOYSA-N	310.235	4.653	30	40	DJEB	
C=CCSCc1ccc(C(=O)Nc2c(C)cccc2C)cc1	32117673	AATBABMOMFMMSO-UHFFFAOYSA-N	311.450	4.975	30	40	DJEB	
Cn1cc(/C=N/c2sc3c(c2C#N)CCCC3)c2ccccc21	40570768	RQTKMXSVJJJGAN-SRZZPIQSSA-N	319.433	4.741	30	40	DJEB	
C=CCN1C(=O)c2ccccc2N[C@H]1c1csc2ccccc12	70016979	XBANAQXPWNDJEV-GOSISDBHSA-N	320.417	4.654	30	40	DJEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1cccc(Cl)c1C)C2	100278373	YLZFRSPISYLKDS-ACJLOTCBSA-N	303.833	4.969	30	40	DJEB	
CN(C)c1ccc(-n2cccc2/C=N\c2ccccc2Cl)cc1	408950547	GJAHCFJEBGHCED-STZFKDTASA-N	323.827	4.947	30	40	DJEB	
C/C(=N\Nc1cccc(Cl)c1)c1ccccc1Br	4933112	FVBUHBPNESSUTE-LICLKQGHSA-N	323.621	4.939	30	40	DJEB	
Cc1ccc(N/N=C(/C#N)c2nc(-c3cccs3)cs2)cc1	5562127	KNNZSMKYSOFXLZ-MOSHPQCFSA-N	324.434	4.520	30	40	DJEB	
CCC(C)(C)C1CCC(=NNc2cccc([N+](=O)[O-])c2)CC1	5753490	SHICCEFRMYYXIT-UHFFFAOYSA-N	303.406	4.989	30	40	DJEB	
CCn1c(N/N=C(\c2ccccc2)C(C)C)nc2ccccc21	408692660	RUADFFFQLDKBQN-UZYVYHOESA-N	306.413	4.528	30	40	DJEB	
CSc1nc(Cl)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1	5010840	FYPRCGQSOYHVKF-UHFFFAOYSA-N	317.845	4.688	30	40	DJEB	
Cc1ccc(/C=N/c2ccccc2C(=O)Nc2ccccc2)cc1	13115157	FOACXMGQYSRLBE-PXLXIMEGSA-N	314.388	4.998	30	40	DJEB	
C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12	118931157	QLPXACPMYLBLST-ROQVDZSBSA-N	316.485	4.515	30	40	DJEB	
CCCCCCCSC(=O)c1cc2ccccc2oc1=O	1951247	MJQUDUSNAMYUPR-UHFFFAOYSA-N	304.411	4.637	30	40	DJEB	
C(=N/c1ccc2c(c1)Cc1ccccc1-2)\c1ccc2c(c1)OCO2	18142211	XEWSLOIIWXNBCA-WSDLNYQXSA-N	313.356	4.737	30	40	DJEB	
C=CC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC	263596360	FONGKBHEMRCMIW-LRSLUSHPSA-N	324.464	4.666	30	40	DJEB	
O=[N+]([O-])c1ccccc1NN=C1CCC(c2ccccc2)CC1	4920178	OUYLSLNYJCGXSE-UHFFFAOYSA-N	309.369	4.721	30	40	DJEB	
CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1O	6958851	QRXLDLUCQGWOLE-VXLYETTFSA-N	303.789	4.812	30	40	DJEB	
CCc1ccc(C(=O)/C=C/c2c(C)nc3sc(C)cn23)s1	12520625	BSTJYNJJZIZRHL-VOTSOKGWSA-N	316.451	4.533	30	40	DJEB	
c1ccc2c(c1)C(=Nc1ccc3c(c1)OCCO3)c1ccccc1-2	3170219	TXTSZAPASPHVKI-UHFFFAOYSA-N	313.356	4.607	30	40	DJEB	
C=C[C@@]1(C)C[C@@H](C=C(C)C)Oc2c1c(=O)oc1cccc(C)c21	14677684	NJVADEFPOCMONF-VLIAUNLRSA-N	310.393	4.662	30	40	DJEB	biogenic,in-vitro
CC/C(=C1\C=CC(=O)S1)[C@H](CC)c1ccc(OC(C)=O)cc1	16923465	CYZIBHGLFHMMJY-KSPIOAOGSA-N	316.422	4.599	30	40	DJEB	in-vivo
Cc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1Br	408918860	PXEBABFHMPTZGT-QGMBQPNBSA-N	317.186	4.590	30	40	DJEB	
CC(=O)/C=C/C=C\C=C/N=C(c1ccccc1)c1ccccc1	5573596	QHNLIUNQSNZTOE-FQHJSAEWSA-N	301.389	4.739	30	40	DJEB	
CC(=O)Nc1cccc(C(=O)/C=C/c2cccc3ccccc23)c1	6341109	TVEHTGYQXKUOHE-OUKQBFOZSA-N	315.372	4.694	30	40	DJEB	
COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1Cl	6898387	LCZKSMWWJGWTSM-RMKNXTFCSA-N	307.176	4.898	30	40	DJEB	
COc1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1OC	28293860	INZJCFOHFAQVHI-YBFXNURJSA-N	324.405	4.578	30	40	DJEB	
O=C(/C=C\Nc1ccc(Cl)cc1F)c1ccc(Cl)cc1	100937551	XJHYHSXOKDSJGZ-FPLPWBNLSA-N	310.155	4.941	30	40	DJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc([N+](=O)[O-])cc2)C1	408562705	AIXYCEAGMUJXGD-FNDVETGQSA-N	316.401	4.696	30	40	DJEB	
CC(C)(C)c1ccc(/N=C\c2ccc(N3CCOCC3)cc2)cc1	409093635	AWORFTGWPYUTGZ-JWGURIENSA-N	322.452	4.571	30	40	DJEB	
CCCCCCCCCCc1c(O)[nH]c2ccccc2c1=O	2105684	DKXUWTUCWZPLQF-UHFFFAOYSA-N	301.430	4.917	30	40	DJEB	biogenic
CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Cl)c1O	8084263	FMMCIDUPLGWMIE-YBFXNURJSA-N	303.789	4.757	30	40	DJEB	
C[N+](C)=Cc1ccc(N(c2ccccc2)c2ccccc2)s1	16248922	DSPNBIFLHLDHKS-UHFFFAOYSA-N	307.442	4.909	30	40	DJEB	
N#Cc1ccc(-c2cc(Cl)c(Br)cc2Cl)o1	226244327	OVNGMKOFSJJMKL-UHFFFAOYSA-N	316.969	4.888	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C\C(=O)O	253389599	SLMFLTPPPXRYHP-GTBJGHRQSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
CCOc1ccc(Cl)cc1/C=N/c1cc(Cl)ccc1O	359546	AKYWLMRZRFIJGJ-GIJQJNRQSA-N	310.180	4.848	30	40	DJEB	
O=C(/C=C/c1ccccc1O)C(c1ccccc1)c1ccccc1	1624903	OUNXYUNDPLNWDU-FOCLMDBBSA-N	314.384	4.807	30	40	DJEB	
C=CCOc1ccc(/C=C/c2ccc3ccccc3n2)cc1OC	7586818	RNGQWQYSBCBSDO-DHZHZOJOSA-N	317.388	4.979	30	40	DJEB	
Cc1ccc(C(=O)/C=C/Nc2cccc3c2CCCC3)cc1C	44843863	MPQIUPFGEDNXLZ-OUKQBFOZSA-N	305.421	4.991	30	40	DJEB	
FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	100475662	IXVAHJDLGHPNSM-UHFFFAOYSA-N	316.497	4.802	30	40	DJEB	
O=C(C=C(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1	1615001	LVVJIORQKVVAAF-UHFFFAOYSA-N	302.601	4.574	30	40	DJEB	
C=CCOc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1	4675139	IEDATTQOOQHZCI-QGOAFFKASA-N	318.372	4.541	30	40	DJEB	
Brc1ccc(/N=C2\CCc3ccccc3N2)cc1	5572408	XOIQLBAJZANGKX-UHFFFAOYSA-N	301.187	4.537	30	40	DJEB	
COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@H](S)[C@@]3(C)CC[C@@H]21	8581327	HBZMJQDNLJCESO-VMXHOPILSA-N	302.483	4.850	30	40	DJEB	
CC(=O)Nc1ccc2c(c1)/C(=N/c1ccccc1)c1ccccc1-2	22243305	JZPBHVHOUJWMJW-XTQSDGFTSA-N	312.372	4.795	30	40	DJEB	
Cc1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)cc1	408723411	UCQAXNABLNIPGH-UDWIEESQSA-N	304.418	4.968	30	40	DJEB	
C=C[C@@](C)(O)CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@H]21	1077996643	KARUSPOBGJZEMI-MLCHDBGUSA-N	304.474	4.681	30	40	DJEB	biogenic
N#Cc1c(C2CC2)cc(-c2ccccc2)n2c1nc1ccccc12	12505058	DBWOUZUGUHDRBC-UHFFFAOYSA-N	309.372	4.904	30	40	DJEB	
N#CCCN(C(=O)Nc1cccc2ccccc12)c1ccccc1	16487746	QPWZZSUVSZZATK-UHFFFAOYSA-N	315.376	4.792	30	40	DJEB	
CCCCCCCNc1ncnc2c1[nH]c1ccc(F)cc12	2399688	XPBNWBODQXKBCG-UHFFFAOYSA-N	300.381	4.633	30	40	DJEB	
CCOc1cccc(/C=N/c2cccc(C(F)(F)F)c2)c1O	5286853	YCDRJSZKJCYFOR-KEBDBYFISA-N	309.287	4.560	30	40	DJEB	
Brc1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1	18144484	VZOLYHHSYZOVNN-YBFXNURJSA-N	318.258	4.837	30	40	DJEB	
CCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1cccc(C)c1	100155132	DTSILGBKNVXAIZ-ATVHPVEESA-N	323.417	4.568	30	40	DJEB	
C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CC[C@@H](C)CCO	247894383	GTIFKCGLBKITLG-GVZBARQTSA-N	306.490	4.763	30	40	DJEB	biogenic,in-vitro
O=C(/C(=C/c1ccc(F)cc1)c1ccccc1)c1ccc(O)cc1	4963824	ZQVQDZSYELVEIM-XSFVSMFZSA-N	318.347	4.955	30	40	DJEB	
O=C1C(=C2SCCS2)CCC[C@@]12C[C@@H]2c1ccccc1	6052269	RAEVWDFZHYDLBX-PBHICJAKSA-N	302.464	4.605	30	40	DJEB	
C[C@H](NCc1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1	11038780	YFGQPLICGCMOLC-NSHDSACASA-N	305.208	4.716	30	40	DJEB	
C#CCN(C)CC/C=C1\c2ccccc2CSc2ccccc21	19802454	WWRPLVWTWTUOKJ-XDHOZWIPSA-N	319.473	4.679	30	40	DJEB	
Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCC(C)(C)CO3)cc1	225372473	MMAFNIQZKQBFIH-CSKARUKUSA-N	322.404	4.689	30	40	DJEB	
CCCCCCCc1nnc(NC(=O)c2ccccc2C)s1	2070240	CBBWTYMGQIMRMH-UHFFFAOYSA-N	317.458	4.612	30	40	DJEB	
N#Cc1ccc(C(=O)Oc2ccc(Cl)c3ccccc23)cc1	3332661	DQFNNLBMNGJWPE-UHFFFAOYSA-N	307.736	4.584	30	40	DJEB	
C#CCOc1ccc(Cl)cc1CNc1ccc(F)c(Cl)c1	408609022	NKSMVAVPNLVFOV-UHFFFAOYSA-N	324.182	4.757	30	40	DJEB	
Cc1c(C#N)c2ccccc2n1CCOc1ccc(Cl)cc1	555458	MXSWJNBDBFFSOB-UHFFFAOYSA-N	310.784	4.554	30	40	DJEB	
CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O	5554078	RNWHJFUXZQBBLK-QKDJTJGBSA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
Brc1ccc(/C=N/c2cnc3ccccc3c2)cc1	227202	OPCXAPLQIMNBKX-VCHYOVAHSA-N	311.182	4.748	30	40	DJEB	
CCN(CC)c1ccc(/C=N/c2cccc3cccnc23)c(O)c1	5228461	JOWSVZIIGZEMPO-HYARGMPZSA-N	319.408	4.537	30	40	DJEB	
CCOc1cccc(N/C=C2\C[C@@H](C(C)(C)C)CCC2=O)c1	6026695	CGEFMDXDICYYSI-BUYIWHAFSA-N	301.430	4.796	30	40	DJEB	
CC1(C)C[C@H]2C[C@@](C)(CN2CC#C[C@@]2(C)CCCC(C)(C)O2)C1	100224630	KTCNDAUIRVPASO-IOMROCGXSA-N	317.517	4.628	30	40	DJEB	
CCOc1ccc(Cl)cc1/C=N/NCc1ccccc1Cl	8811278	SHPCWOROVPEKCS-RGVLZGJSSA-N	323.223	4.516	30	40	DJEB	
Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCCCC2	483809	HTKNYFPEWBLQRD-UHFFFAOYSA-N	324.449	4.840	30	40	DJEB	
C/C(=N\Nc1nc2c(s1)CCCC2)c1ccc(Cl)cc1	4576798	BNGHVKDSJPPSAZ-VCHYOVAHSA-N	305.834	4.511	30	40	DJEB	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)s1	95117785	ZLCMQEHBMQQAAT-LBPRGKRZSA-N	308.406	4.585	30	40	DJEB	
C/C=C1\C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C	1529040339	WDXRGPWQVHZTQJ-DUVAWFHZSA-N	312.453	4.644	30	40	DJEB	
C=CCSc1nc(SCC=C)c2c(C)c(C)sc2n1	2180975	HDAARGYLFWZPIW-UHFFFAOYSA-N	308.497	4.864	30	40	DJEB	
COc1ccc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)cc1	6184761	UUBGALRZWVQYLB-XDHOZWIPSA-N	323.421	4.573	30	40	DJEB	
C/C(=N/OC(=O)NC1CCCCC1)c1cccc2ccccc12	16136669	JZMRVUKMFWKRAI-STZFKDTASA-N	310.397	4.623	30	40	DJEB	
C=CCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N	9422293	AESCHRIYMLUHOV-UHFFFAOYSA-N	320.339	4.917	30	40	DJEB	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CC/C(C)=C\CO	31164269	DOYKMKZYLAAOGH-GPXFBNPFSA-N	320.473	4.569	30	40	DJEB	biogenic,in-vitro
O=C(/C=C/c1ccc(OCc2ccccn2)cc1)c1ccccc1	40139500	DRCZIKXWACTSEL-SDNWHVSQSA-N	315.372	4.557	30	40	DJEB	
CC(C)c1ccc(C(=O)/C=C/Nc2ccc(F)c(F)c2)cc1	51318669	RCQROSJTXNPXGP-MDZDMXLPSA-N	301.336	4.897	30	40	DJEB	
Cc1cc(CNc2cc(-c3ccc(C#N)s3)ccc2C)no1	65476783	PLMPYKWRDSVTKC-UHFFFAOYSA-N	309.394	4.504	30	40	DJEB	
O=C1C(=C2SCCCS2)CCC/C1=C\c1cccc(O)c1	68590822	FEJMLVAEBHAGOD-JLHYYAGUSA-N	318.463	4.610	30	40	DJEB	
Cc1ccc(-n2c(C)cc(/C=N/c3ccccc3O)c2C)cc1	408737358	CKVQTUIDRYKRPZ-FYJGNVAPSA-N	304.393	4.859	30	40	DJEB	
O=C(/C=C/c1ccccc1)c1ccc(OC(F)(F)C(F)F)cc1	575361366	YQVBMGIDJLQOQX-IZZDOVSWSA-N	324.273	4.819	30	40	DJEB	
C=CCN1C=C(c2ccc3ccccc3n2)[C@H](C#N)c2ccccc21	175914	QQVJZAVRLCWPNI-GOSISDBHSA-N	323.399	4.889	30	40	DJEB	
C=C(C)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12	2224557	IKCBCRSGPHZSSI-UHFFFAOYSA-N	309.438	4.681	30	40	DJEB	
CCSc1ccccc1C(=O)Nc1sc(C)c(C)c1C#N	5240843	PIEIMIQUPFDHMP-UHFFFAOYSA-N	316.451	4.601	30	40	DJEB	
CC/C(=N\Nc1ccc(C)c(Cl)c1)c1cc(F)ccc1O	5862986	CWZSSTQCCQPVFA-HMMYKYKNSA-N	306.768	4.719	30	40	DJEB	
Cc1ccc(-n2c(C)cc(/C=N/Nc3ccccn3)c2C)cc1C	6421511	NYTCDERBVLXNIS-LPYMAVHISA-N	318.424	4.552	30	40	DJEB	
COc1cccc(C(=O)/C=C/Nc2ccc(Cl)c(Cl)c2)c1	17087103	MWQJUHDAUJBJAX-BQYQJAHWSA-N	322.191	4.811	30	40	DJEB	
Cc1ccc(/C=C2/S/C(=N\c3ccc(C)c(C)c3)NC2=O)cc1	35644190	ZBCDNZLLWDHCDJ-GZTJUZNOSA-N	322.433	4.503	30	40	DJEB	
COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OC	409209052	FEXIGQJCTJPZMV-VXLYETTFSA-N	303.789	4.725	30	40	DJEB	
C=CCSc1ccccc1C(=O)N[C@H](C)c1ccc(C)cc1	219815207	CHRVUAYWQYAKLH-OAHLLOKOSA-N	311.450	4.764	30	40	DJEB	
N#Cc1ccc(Oc2ccnc(-c3ccccc3)n2)c2ccccc12	559011223	VGQWFNVJLSUMQR-UHFFFAOYSA-N	323.355	4.961	30	40	DJEB	
C=CCc1ccccc1OCc1nc2ccccc2n1CC=C	6753148	HFMBFXAPKGYPAM-UHFFFAOYSA-N	304.393	4.530	30	40	DJEB	
CCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CO	49867253	BADVLZPPYIABDS-RBUKOAKNSA-N	316.526	4.572	30	40	DJEB	endogenous,in-man
C=CCc1ccccc1OCc1ccc(Br)cc1	95915500	SABQRYIYPAPJOF-UHFFFAOYSA-N	303.199	4.757	30	40	DJEB	
CCCCCCCCCCCC(=O)NCCCCCC(=O)O	100921887	SPCWGIMHYNOHIQ-UHFFFAOYSA-N	313.482	4.669	30	40	DJEB	
CC1=CC(C)(C)N(C)c2ccc(/C=N\c3ccccc3O)cc21	223471850	RVIQLCICEBJPPL-BKUYFWCQSA-N	306.409	4.775	30	40	DJEB	
Clc1ccccc1/C=N/c1c(-c2ccco2)nc2ccccn12	47993	NPGDBBGKJFIMEJ-UDWIEESQSA-N	321.767	4.998	30	40	DJEB	
O=C(/C=C/Sc1nc2ccccc2s1)c1ccc(F)cc1	174191	GHWZHPMWGBWFGQ-MDZDMXLPSA-N	315.394	4.924	30	40	DJEB	
CC1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1	539955	FHVAFVJETWOOPP-UHFFFAOYSA-N	317.392	4.603	30	40	DJEB	aggregator
Cc1ccc(C)c(/N=C/c2ccc(O)c(Br)c2)c1	5541930	JVDWNQBKCARHDR-RQZCQDPDSA-N	304.187	4.522	30	40	DJEB	
Cc1ccc(Sc2nc(C)cc(C(F)(F)F)c2C#N)cc1	4052747	JBLKUQBCRIFUNT-UHFFFAOYSA-N	308.328	4.740	30	40	DJEB	
C=CCn1c(C)nnc1S[C@@H](CC)c1ccc(Cl)cc1	48368606	OYAOXSFIAIOYQQ-AWEZNQCLSA-N	307.850	4.669	30	40	DJEB	
Cc1ccc(N=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)c(O)c1	254513173	ZYQYTZAULAVREW-UHFFFAOYSA-N	322.320	4.619	30	40	DJEB	
N#Cc1c(-c2ccccc2)cc(-c2ccc3ccccc3c2)[nH]c1=O	4705400	ZIIRXXYDIKHPEQ-UHFFFAOYSA-N	322.367	4.734	30	40	DJEB	
Cc1ccc(/N=C2/S/C(=C/c3ccccc3)C(=O)N2C)cc1C	12467584	SCJGHMSDHZIYOI-KFBYJWCXSA-N	322.433	4.537	30	40	DJEB	
C=C[C@@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	3881342	XVULBTBTFGYVRC-GRLGQGAKSA-N	308.506	4.697	30	40	DJEB	biogenic,in-man
C/C(=N\N(Cc1ccccc1)c1ccccc1)c1ccc(O)cc1	58168470	ZYAMQNATJCZUME-OQKWZONESA-N	316.404	4.823	30	40	DJEB	
COc1ccc2c(c1)-c1nc(/N=C/c3ccc(C)o3)sc1CC2	100162387	UGWVYCBOQJFFEQ-VXLYETTFSA-N	324.405	4.569	30	40	DJEB	
CC[C@@H](C)Oc1ccc(/C=N/Nc2ccccc2)cc1Cl	409012465	KGAQGOMWVKHHSZ-KZKLBEMASA-N	302.805	4.963	30	40	DJEB	
Cc1ccc(/N=C\c2cccn2-c2cccc(C(=O)O)c2)c(C)c1	409104809	IMCAGBJOTALPIG-BKUYFWCQSA-N	318.376	4.543	30	40	DJEB	
Cc1ccccc1C(=O)/C=C/c1cc(Br)ccc1F	6834620	JTSLZCNDHXWUBU-RMKNXTFCSA-N	319.173	4.793	30	40	DJEB	
CCCCCCCCCCCCCCCC(=O)N[C@@H](C)CO	82006829	RYVPKPNOVYCJAP-SFHVURJKSA-N	313.526	4.965	30	40	DJEB	
Clc1ccccc1/C=N\CC/N=C\c1ccccc1Cl	103644146	WXONZMKAOXKLKH-YZLQMOBTSA-N	305.208	4.531	30	40	DJEB	
C=CCOc1ccc(NC(=O)C(C)(C)Cc2ccc(C)cc2)cc1	225942668	YRDHHEZIPLMEEG-UHFFFAOYSA-N	323.436	4.767	30	40	DJEB	
Fc1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1Cl	409108829	WLWSPEWPDWXSES-SRZZPIQSSA-N	320.770	4.969	30	40	DJEB	
C=CCOc1ccc(CNc2cccc(C)c2C)cc1OCC	409110875	HKSFYYWZKZANGH-UHFFFAOYSA-N	311.425	4.879	30	40	DJEB	
COc1ccc(/C=N\CC2(c3ccccc3)CCCC2)c(OC)c1	186774	ZPSLJTNCHNQLDN-JCMHNJIXSA-N	323.436	4.635	30	40	DJEB	
COc1cccc(/C=N\c2cc(C(C)C)c(O)cc2C)c1OC	17288058	WAZLHALAWYHYJS-JAIQZWGSSA-N	313.397	4.592	30	40	DJEB	
Cc1ccc(/N=C\c2cccn2-c2ccc(C(=O)O)cc2)c(C)c1	409239352	PNZVMTYJWONHRU-BKUYFWCQSA-N	318.376	4.543	30	40	DJEB	
COc1ccc2ccccc2c1/C=N/c1cccc([N+](=O)[O-])c1	65405	FWNRSEJSTOFVBR-XDHOZWIPSA-N	306.321	4.507	30	40	DJEB	
Fc1cccc(F)c1/C=N/N=C(c1ccccc1)c1ccccc1	2636878	DEGRDBCLWPRJNS-OEAKJJBVSA-N	320.342	4.836	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)c2cnccc2C)cc1	100594418	BLCYXPDIJXJUHE-UHFFFAOYSA-N	311.425	4.970	30	40	DJEB	
CCc1ccccc1-n1c(C)cc(/C=N/c2cccnc2)c1C	408965520	IBYPQCYTSWTBNM-LPYMAVHISA-N	303.409	4.802	30	40	DJEB	
CC1=C/C(=C/C(=O)c2ccccc2)N=C(C)N1c1ccc(C)cc1	499488	KHOQAUJRPQKPSP-RGEXLXHISA-N	316.404	4.904	30	40	DJEB	
O=C1C(=Cc2ccc(Cc3ccccc3)cc2)C(=O)c2ccccc21	3184289	BNHVFWWMZVZVMG-UHFFFAOYSA-N	324.379	4.740	30	40	DJEB	
O=C(/C=C/c1cccc(Br)c1)c1cccc(Cl)c1	6340570	JKSWAIZHBPTGMV-BQYQJAHWSA-N	321.601	4.999	30	40	DJEB	
C=CCc1cccc2cc(-c3nc4ccccc4s3)c(=O)oc12	424594	UPGLKGYQUFFWKD-UHFFFAOYSA-N	319.385	4.798	30	40	DJEB	
CCN1/C(=C/C=C/C(=O)c2ccccc2)C=Cc2ccccc21	36294021	CRCANOZHUHILNH-VICMEDRSSA-N	301.389	4.863	30	40	DJEB	
C/C(=C\C(=O)C(F)(F)F)Nc1ccccc1-c1ccccc1	100921547	PXOZQXYLEXUJBH-VAWYXSNFSA-N	305.299	4.801	30	40	DJEB	
O/C(C[C@H]1C[C@@H]2CC[C@@H]1C2)=N\CC12CC3CC(CC(C3)C1)C2	103764603	DLFGIOABLIJWKZ-KZLOYSICSA-N	301.474	4.986	30	40	DJEB	
CC1(C)C[C@@H]2C[C@](C)(CN2CC#C[C@@]2(C)CCCC(C)(C)O2)C1	169678661	KTCNDAUIRVPASO-JRGCBEDISA-N	317.517	4.628	30	40	DJEB	
COc1ccc2c(c1)CCc1sc(/N=C/c3ccc(C)o3)nc1-2	208831	XRFLAEOGEAXTOI-VXLYETTFSA-N	324.405	4.569	30	40	DJEB	
COc1ccc(Cl)cc1Nc1nc2c(C)cccc2cc1C#N	349935	RWEYXQXYDNNNJF-UHFFFAOYSA-N	323.783	4.821	30	40	DJEB	
C=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1cccc(O)c1	1455134	CGMUTRPRDFHAOC-UHFFFAOYSA-O	323.441	4.646	30	40	DJEB	
Clc1ccccc1/C=N/Nc1nc(-c2cccs2)cs1	5234215	LQAAOHKZXOMLFS-LZYBPNLTSA-N	319.842	4.971	30	40	DJEB	
CCOC(=O)c1ccc(/N=C/c2ccc(C(C)(C)C)cc2)cc1	5796964	YOFJNSWIFXUCRL-KGENOOAVSA-N	309.409	4.911	30	40	DJEB	
CCCCC(=N/O)/C(=N\O)c1ccc(C2CCCCC2)cc1	6777932	MPAOAFZZIVKHSE-CLFAGFIQSA-N	302.418	4.933	30	40	DJEB	
CCOc1ccc(/N=C\c2cc(Cl)cc(Cl)c2)c(O)c1	100344897	DSBSFIMYPHGYDF-NVMNQCDNSA-N	310.180	4.848	30	40	DJEB	
Cc1cc(C(F)(F)F)c(C#N)c(SCCc2ccccc2)n1	8990870	WYCIAMISBJFRMR-UHFFFAOYSA-N	322.355	4.615	30	40	DJEB	
CN(Cc1ccc(C#N)cc1)C(c1ccccc1)c1ccccc1	15292698	BLOJHKUFUAFFRL-UHFFFAOYSA-N	312.416	4.780	30	40	DJEB	
C/C(=N/OC(=O)Nc1ccccc1)c1cccc2ccccc12	16136675	ZOHHCVYVFAPRSV-STZFKDTASA-N	304.349	4.813	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2C)cc1	51318890	LBOJMHLYXMOHAO-ZHACJKMWSA-N	315.800	4.856	30	40	DJEB	
CCCn1c2ccc(/C(C)=N\O)cc2c2cc(/C(C)=N\O)ccc21	100536016	JNXLXWXDFRJHTM-FDYZEBBJSA-N	323.396	4.601	30	40	DJEB	
O/N=C1/CC/C=C/CC/C=C/CC[C@@H]1n1cnc2ccccc21	100939002	POOKLSFVXSXPLA-NNFXXXHASA-N	309.413	4.874	30	40	DJEB	
COc1ccc(-n2cccc2/C=N\c2ccc(Cl)cc2)cc1	408858805	SSHSIVFWMBWZLJ-MOSHPQCFSA-N	310.784	4.890	30	40	DJEB	
N#Cc1c(/N=C/c2nc3ccccc3[nH]2)sc2c1CCCCC2	503875	XUOAPENRLKBHPP-RGVLZGJSSA-N	320.421	4.516	30	40	DJEB	
C/C(=N\Nc1cc(Cl)nc(-c2ccccc2)n1)c1ccccc1	4713159	ZOPSTMVURWDMIC-LPYMAVHISA-N	322.799	4.633	30	40	DJEB	
CCN(Cc1cccc2cccnc12)[C@@H](C)c1ccc(C#N)cc1	42741872	HEBYVJJHDXLFFY-INIZCTEOSA-N	315.420	4.690	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2[nH]c3ccccc3c2Cl)cc1	89438644	NMNIAZGTRIEEQT-ZHACJKMWSA-N	311.768	4.726	30	40	DJEB	
C/N=C(/Nc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1	4039904	XUIYQAOICIHZKP-UHFFFAOYSA-N	312.722	4.847	30	40	DJEB	
CCc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	570364	MMOIUAAKZFWRPS-GFCCVEGCSA-N	324.449	4.559	30	40	DJEB	
COc1ccccc1/C=N/Nc1nc(-c2ccc(C)cc2)cs1	4975298	PCLYUJNJCHYKDR-YBFXNURJSA-N	323.421	4.573	30	40	DJEB	
C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(-c2ccccc2)cc1	6982550	QLDFQGKGNXJIHK-XQNSMLJCSA-N	316.408	4.597	30	40	DJEB	
COc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1	49050974	KZWBOZADOZKUCX-UHFFFAOYSA-N	301.415	4.551	30	40	DJEB	
Cc1ccc(C/N=C/c2nc(-c3ccccc3)[nH]c2Cl)cc1	100141795	PXVWRQXRCVAZKZ-UDWIEESQSA-N	309.800	4.658	30	40	DJEB	
O/N=C(C(=N\c1ccccc1)\c1ccccc1)/c1ccccc1	104110517	MRBGKLCHXYUXAZ-FHGBILNFSA-N	300.361	4.686	30	40	DJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccccc2OC)C1	408563224	JRSCICJEUKXPKR-BUYIWHAFSA-N	301.430	4.796	30	40	DJEB	
C=CCSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1	409107653	SHAAOOFNBCDJMD-UHFFFAOYSA-N	321.449	4.829	30	40	DJEB	
COc1ccc(/C=N/c2ccc(C)cc2)cc1Br	447151	HAODJYZIXIITSO-LICLKQGHSA-N	304.187	4.517	30	40	DJEB	
C/C(=N\OC(=O)c1ccc(-c2ccccc2)cc1)c1cccs1	5447056	FBKDVNVLJVNNLT-XSFVSMFZSA-N	321.401	4.996	30	40	DJEB	
N#Cc1c(N=[N+]=[N-])cc(N=[N+]=[N-])cc1[S@](=O)Cc1ccccc1	15240180	PTFALCAYNDPWCW-QHCPKHFHSA-N	323.341	4.750	30	40	DJEB	
Cc1ccccc1C(=O)/C=C/c1cccc(Br)c1	71977142	HVCGDAZSJAVALI-MDZDMXLPSA-N	301.183	4.654	30	40	DJEB	
C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4199002	WCTDTSOGXGUCRV-JKBKZWBZSA-N	310.437	4.677	30	40	DJEB	
O=C(/C=C/c1ccc(OC(F)F)cc1)c1cc2ccccc2o1	5129492	JNHVJVJKHZPJTQ-JXMROGBWSA-N	314.287	4.930	30	40	DJEB	
CC(C)(C)C(=O)Oc1ccc(C(=O)/C=C/c2cccs2)cc1	5187085	HCXJCYMEIMHGGV-ZHACJKMWSA-N	314.406	4.596	30	40	DJEB	
Cc1cccc(/N=C2\C(=O)N(c3ccccc3)c3ccccc32)c1	100145134	VTHZIJFWMDYIHS-XDOYNYLZSA-N	312.372	4.794	30	40	DJEB	
C=CCSc1ccccc1C(=O)Nc1ccc(OCC)cc1	219797070	YLWXKHFIIAIKQG-UHFFFAOYSA-N	313.422	4.616	30	40	DJEB	
CCCCCn1c(C#N)cc(N)c1Oc1ccc(Cl)cc1	225882220	SEFYQZOHCGBCRF-UHFFFAOYSA-N	303.793	4.578	30	40	DJEB	
Clc1cccc(/N=C\c2ccc(N3CCCC3)o2)c1Cl	408855494	FQBQPHBYJMKQSH-ZDLGFXPLSA-N	309.196	4.937	30	40	DJEB	
CC1(C)C/C(=C/c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21	1744865	XOBGQJRAECNMNP-KAMYIIQDSA-N	307.349	4.542	30	40	DJEB	
COc1ccc(C/N=C/c2cc3ccccc3nc2Cl)cc1	102921540	MADJBEBIQMIHDI-UDWIEESQSA-N	310.784	4.516	30	40	DJEB	
Cc1ccc(-c2nc(C#N)c(NCc3ccc(Cl)cc3)o2)cc1	65793	JEFODDWUFFCHNF-UHFFFAOYSA-N	323.783	4.787	30	40	DJEB	
N#Cc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1Cl	4689496	DMWOVPORGAPGNX-SOFGYWHQSA-N	317.175	4.517	30	40	DJEB	
CSc1cc(-c2ccc(-c3ccccc3)cc2)oc(=O)c1C#N	5919138	SAOMYFBDUNYDIY-UHFFFAOYSA-N	319.385	4.567	30	40	DJEB	
O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)Cn2cccc21	14168663	RPOLDXCCQKPMPR-JLHYYAGUSA-N	309.752	4.681	30	40	DJEB	
CCOC(=O)c1oc2ccc(/C=N/C(C)(C)C)c(Cl)c2c1C	17903297	QGCUPBBYOOPETN-DJKKODMXSA-N	321.804	4.789	30	40	DJEB	
Oc1ccccc1/C=N/c1ccc2nc(-c3ccccc3)oc2c1	3147137	AILMZPYIIDTRSR-FYJGNVAPSA-N	314.344	4.951	30	40	DJEB	
CCCCCCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	102457014	RELJAZJPFNXQQQ-UHFFFAOYSA-N	309.366	4.666	30	40	DJEB	
CO/C(=N\C(=C(Cl)Cl)c1ccccc1)c1ccccc1	105248454	RPJXIOACVFMFBQ-MNDPQUGUSA-N	306.192	4.884	30	40	DJEB	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO	149171185	NSRKLZRKJJQJLD-MBKANNOKSA-N	322.489	4.649	30	40	DJEB	biogenic,in-vitro
CC[C@@H]1CCc2c(sc(NC(=O)c3ccc(C)cc3)c2C#N)C1	483105	DQTWKFSJEBTFEB-CYBMUJFWSA-N	324.449	4.695	30	40	DJEB	
CC1=C(CC[C@@H](C)CC(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O	14619765	BARZJLALPXZLMN-ASUYLVSUSA-N	320.473	4.999	30	40	DJEB	biogenic,in-vitro
CCC[N+](/C=C\C(=O)c1ccc(CC)cc1)(CCC)CCC	33373988	HXMMTPYBMDQDBN-LGMDPLHJSA-N	302.482	4.992	30	40	DJEB	
C=CCN(CCc1ccccc1)Cc1nc2ccccc2s1	60168336	JQBZDHCSXOXXAQ-UHFFFAOYSA-N	308.450	4.527	30	40	DJEB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC(=O)c1ccccc1Cl)C2	1448372	OFJVNIDVSIVLTK-NRWCZATHSA-N	305.805	4.699	30	40	DJEB	
O=C(/C=C\c1ccc(OCc2ccccc2)cc1)c1ccccn1	5649208	KJAMDALAYALIAS-KAMYIIQDSA-N	315.372	4.557	30	40	DJEB	
CCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1	35586005	PTCUEJDPJNUZOD-XSFVSMFZSA-N	311.381	4.704	30	40	DJEB	
CCCCCCCCNC(=O)c1c(-c2ccccc2)noc1C	97941815	UFGHWIWTIRTAOA-UHFFFAOYSA-N	314.429	4.740	30	40	DJEB	
C/C(=N\Nc1ccccn1)c1ccc(Oc2ccccc2)cc1	98054884	FDOFNETUTRTFAC-RCCKNPSSSA-N	303.365	4.710	30	40	DJEB	
Cc1cccc(C)c1/N=C1\S/C(=C/c2ccccc2)C(=O)N1C	4660303	ZLIGXKXMCGFYDL-DSJJYHEDSA-N	322.433	4.537	30	40	DJEB	
CC1=CC(C)(C)N2C(=O)/C(=N/c3ccccc3)c3cc(C)cc1c32	12406269	CVIKMTQOIKNMDX-RELWKKBWSA-N	316.404	4.658	30	40	DJEB	
C=CCn1c(C)nnc1S[C@H](CC)c1ccc(Cl)cc1	48368608	OYAOXSFIAIOYQQ-CQSZACIVSA-N	307.850	4.669	30	40	DJEB	
CCN1/C(=C/C=C\C(=O)c2ccccc2)C=Cc2ccccc21	95913065	CRCANOZHUHILNH-KBUFWVECSA-N	301.389	4.863	30	40	DJEB	
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C	245239012	DNZAUZMYWADSJC-CZUPSRJTSA-N	300.486	4.784	30	40	DJEB	
C#CCOc1ccc2ccccc2c1/C=C/C(=O)c1ccccc1	408620361	IKGLZVVBYFOLAW-BUHFOSPRSA-N	312.368	4.748	30	40	DJEB	
O=C(c1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)F	575358945	ZCRNQEKOMMYXHZ-UHFFFAOYSA-N	324.195	4.855	30	40	DJEB	
CCOC(=O)c1ccc(/N=C/c2ccc(Cl)c(Cl)c2)cc1	97554	FYEYLOVKHUGFEX-VXLYETTFSA-N	322.191	4.921	30	40	DJEB	
O=C(/C=C/Sc1ccc(C(F)(F)F)cn1)c1ccccc1	174132	VQADHTMMDKNDPC-CMDGGOBGSA-N	309.312	4.589	30	40	DJEB	
Cc1cccc(O)c1/N=C/c1cc(Cc2ccccc2)ccc1O	67341104	UQSPLCMCRDHORE-HYARGMPZSA-N	317.388	4.748	30	40	DJEB	
C=CCCC(=O)c1ccc(Br)c(C(F)(F)F)c1	165953300	JRUJCVKBUCLSOX-UHFFFAOYSA-N	307.109	4.617	30	40	DJEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCO1	253499087	CROBBBBBHHXVDQ-LEKSSAKUSA-N	314.469	4.677	30	40	DJEB	biogenic
CCn1c(/N=C/c2c(O)ccc3ccccc23)nc2ccccc21	439222	UAASIEWOVVGLQL-FYJGNVAPSA-N	315.376	4.666	30	40	DJEB	
CCCCCCCCOC(=O)c1cc(Cl)c(O)c(OC)c1	1747310	IGWGSQPMOYAFTJ-UHFFFAOYSA-N	314.809	4.572	30	40	DJEB	
C=CCOc1ccc(CN[C@@H](C)c2ccccc2)cc1OCC	8254486	DRSRPDJNRAWDOV-INIZCTEOSA-N	311.425	4.501	30	40	DJEB	
CCCS/C(=N\C#N)S/C=C/C(=O)c1ccc(Cl)cc1	100662012	JSJJLWXBJSLWOD-RRYROPAKSA-N	324.858	4.750	30	40	DJEB	
C=C1CCC=C(C)CC[C@@H]2[C@H](C(C)(C)O)CC[C@@]2(C)C[C@@H]1O	1534685532	WBINYYYURGZSDP-XSYGEPLQSA-N	306.490	4.617	30	40	DJEB	
C(=N/Nc1ccccc1)\c1ccc(OCc2ccccc2)cc1	4416646	DYGUBAPLILGGBJ-RCCKNPSSSA-N	302.377	4.712	30	40	DJEB	
Fc1ccccc1/C=N/Nc1c2ccccc2nc2ccccc12	6896495	PFXBISYHVBHQQW-LPYMAVHISA-N	315.351	4.973	30	40	DJEB	
CCOc1cc(/C=N\c2cc(C(C)C)c(O)cc2C)ccc1O	17288810	VQJGIOJWWHAHJV-JAIQZWGSSA-N	313.397	4.679	30	40	DJEB	
Cc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2F)cc1C	44844127	GSNRHAPBQQTGGA-CMDGGOBGSA-N	303.764	4.904	30	40	DJEB	
C=CCOc1ccc(CNc2cc(Cl)ccc2C)cc1OC	409115650	NFLVLHXNFXBCLF-UHFFFAOYSA-N	317.816	4.834	30	40	DJEB	
Cc1ccc(N/C(S)=N\[C@@H]2CCSc3ccccc32)cc1	7143750	WWNIIXNPBKDEHA-OAHLLOKOSA-N	314.479	4.930	30	40	DJEB	
C[C@H](Nc1oc(/C=C/c2cccs2)nc1C#N)c1ccccc1	8534291	LBYKDIJLHJTCHL-LXKVQUBZSA-N	321.405	4.951	30	40	DJEB	
CC(C)c1cc2c(cc1O)[C@@]1(C=O)CCCC(C)(C)[C@H]1CC2	13302381	YPWYNONCSGZEQQ-QUCCMNQESA-N	300.442	4.725	30	40	DJEB	biogenic,in-vitro
N#C[C@@H](CC(=O)c1ccccc1)c1c(Cl)cccc1Cl	1397630	HSAYVWSGKJYNIP-GFCCVEGCSA-N	304.176	4.874	30	40	DJEB	
C=CCN(Cc1cccs1)C(=S)Nc1ccc(Cl)cc1	8987910	HLWQDEYVPPGINW-UHFFFAOYSA-N	322.886	4.787	30	40	DJEB	
COc1cc(/C=N/Nc2ccc(Cl)cc2)ccc1OC(C)C	5381418	RPXAQRBNSAYDDB-YBFXNURJSA-N	318.804	4.582	30	40	DJEB	
COc1cc(/C=C\C(=O)c2ccc3ccccc3c2)cc(OC)c1	33378895	NSGCFOBTJVKYLH-YFHOEESVSA-N	318.372	4.753	30	40	DJEB	
Cc1ccccc1/N=C(\c1ccccc1)N(O)c1ccccc1	104118011	YESUADOSEGQLGS-QZQOTICOSA-N	302.377	4.969	30	40	DJEB	
Cc1cc(N2CCCC2)ccc1/C=N/c1ccc2ncccc2c1	408961314	RJSNUIGZFXUNEF-HZHRSRAPSA-N	315.420	4.894	30	40	DJEB	
N#Cc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1	65677	RLFOXJJWOBNWTI-HZHRSRAPSA-N	312.372	4.888	30	40	DJEB	
O=C1/C(=C\c2ccc(Br)cc2)Sc2ccccc21	16524261	VOKKECZYTPXTJO-NTEUORMPSA-N	317.207	4.779	30	40	DJEB	
C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CCc1ccoc1	4064009	FZOWADKCRJKMDU-VNTMZGSJSA-N	302.458	4.983	30	40	DJEB	biogenic
CC(C)c1ccc(/N=C2\NN=C(c3cccs3)CS2)cc1	5693755	QNBUGFDWUIOARC-UHFFFAOYSA-N	315.467	4.600	30	40	DJEB	
Clc1cc(Cl)c(N/N=C/[C@@H]2CC=CCC2)nc1Cl	57626838	RNIGULYAIADLDV-XUNMKLQISA-N	304.608	4.796	30	40	DJEB	
CCCCCCCCC(=O)OC[C@@H]1CCCN2CCCC[C@H]12	70669951	RPHGKFIOPZJSMT-ZWKOTPCHSA-N	309.494	4.545	30	40	DJEB	biogenic
C(=N/c1ccc2ncccc2c1)\c1ccc(N2CCCC2)cc1	138475496	ZHLGULQWYMLPKP-PXLXIMEGSA-N	301.393	4.586	30	40	DJEB	
CCCCOc1ccc(C(=O)/C=C/Nc2ccccc2C)cc1	44842872	MEPADGKQIKCWIY-BUHFOSPRSA-N	309.409	4.982	30	40	DJEB	
O=C(/C=C/Nc1ccccc1F)c1ccc(Cl)c(Cl)c1	107966604	XTKLAUHHLXWDPH-BQYQJAHWSA-N	310.155	4.941	30	40	DJEB	
N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12	36708207	AELOEXCSUFFNEK-UHFFFAOYSA-N	324.380	4.569	30	40	DJEB	
CCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CO	49867254	BADVLZPPYIABDS-RTBURBONSA-N	316.526	4.572	30	40	DJEB	endogenous,in-man
Cc1cccc(-n2c(C)cc(/C=N\c3ccccc3O)c2C)c1	100949575	HGFRCWTUKCQVDI-BKUYFWCQSA-N	304.393	4.859	30	40	DJEB	
C=CCOc1ccc(CNc2ccc(CC)cc2)cc1OCC	409114636	KQLSYRYKZRZOTR-UHFFFAOYSA-N	311.425	4.825	30	40	DJEB	
Cc1ccc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)cc1	5376299	MCXOFFZCMLMLEJ-BOPFTXTBSA-N	322.433	4.503	30	40	DJEB	
COc1ccc(/N=C/c2cc(Cl)c(OC)c(Cl)c2)cc1	8116395	CNTISQZEMNXYDG-GIJQJNRQSA-N	310.180	4.761	30	40	DJEB	
C=CCOc1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1	8570279	YLDVNUGHTLIRLF-UHFFFAOYSA-N	312.756	4.622	30	40	DJEB	
C/C(=N\Nc1nc2ccccc2n1C)c1cccc2ccccc12	7343418	NMUREQNFJGDACG-HYARGMPZSA-N	314.392	4.563	30	40	DJEB	
Clc1ccc(/C=N/c2cccc(Br)c2)s1	408967790	UWRDPPNPUWJYFZ-VGOFMYFVSA-N	300.608	4.915	30	40	DJEB	
C=C(C)COc1ccc2c(c1)O/C(=C\c1ccccc1C)C2=O	490134	KGVAMRRQMQJCNG-GRSHGNNSSA-N	306.361	4.566	30	40	DJEB	biogenic
N#Cc1c(O)nc2c(oc3ccccc32)c1-c1ccc(Cl)cc1	57354864	HLLUEHYKKOVBKB-UHFFFAOYSA-N	320.735	4.879	30	40	DJEB	
Fc1cc(/C=N\c2ccccc2Cl)ccc1N1CCCC1	409103630	CTAZIDMBVNNRBJ-NDENLUEZSA-N	302.780	4.830	30	40	DJEB	
C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC	4143661	CSTHTSWEEQLRRV-FNAHDJPLSA-N	321.464	4.796	30	40	DJEB	
C=C[C@@](C)(O)CC[C@@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C	7998027	XVULBTBTFGYVRC-LHDHZVESSA-N	308.506	4.697	30	40	DJEB	endogenous,in-man
CCCCCCCCCn1c(CCCO)nc2ccccc21	8440022	DFNREPHKWIOBDP-UHFFFAOYSA-N	302.462	4.712	30	40	DJEB	
CN(C)c1ccc(/C=C2\CC(C)(C)c3ccccc3C2=O)cc1	17325365	SNOHYIHCRZELSC-DTQAZKPQSA-N	305.421	4.700	30	40	DJEB	
CCCCCCCCCCC(=O)NCCc1ccc(OC)cc1	97941826	MPCSHFFTVMWZPX-UHFFFAOYSA-N	319.489	4.885	30	40	DJEB	
N#C[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)N(c2ccccc2)O1	20523102	HENJGMNEKAITCH-XJKSGUPXSA-N	319.191	4.769	30	40	DJEB	
CCCCCNc1nc(C(C)C)c2c(c1C#N)CC(C)(C)OC2	20827854	XUQRENIBLIXKIP-UHFFFAOYSA-N	315.461	4.530	30	40	DJEB	
COc1cccc(N/C=C/C(=O)c2cccc3ccccc23)c1	409179262	LHTPSAXZCRLKGR-OUKQBFOZSA-N	303.361	4.657	30	40	DJEB	
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c(C#N)c2N)cc1	1642513	YDTIFVONFDASLJ-UHFFFAOYSA-N	307.784	4.560	30	40	DJEB	
CCCc1ccc(O)c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1	4603286	CCPWPSJSHMHOOZ-CFEGVOTKSA-N	310.353	4.669	30	40	DJEB	
N#Cc1ccc(-c2ccc(OCc3ccccc3C#N)cc2)cc1	6508068	NNTLNFKXQMSSIH-UHFFFAOYSA-N	310.356	4.676	30	40	DJEB	
C=CCn1c(C)nnc1SC(c1ccccc1)c1ccccc1	40159091	KDSLHRMZDNYXDR-UHFFFAOYSA-N	321.449	4.654	30	40	DJEB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/O)CC[C@@]43C)[C@@H]1CC/C2=N\O	118918560	VSOSHXRSNPGDSE-HMOCUJAASA-N	318.461	4.690	30	40	DJEB	
N#Cc1ccc2c(ccn2Cc2c(Cl)cccc2Cl)c1	216945955	FCLYOXWKNITJQZ-UHFFFAOYSA-N	301.176	4.868	30	40	DJEB	
C=CCN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O	409066500	NFMWSRBYIAPHSM-GHRIWEEISA-N	321.401	4.576	30	40	DJEB	
N#CCSc1nccc(-c2cc3c(ccc4ccccc43)o2)n1	6283493	BQIZTIDLRSDNAD-UHFFFAOYSA-N	317.373	4.659	30	40	DJEB	
C=CCc1cc(CNc2cc(Cl)ccc2C)cc(OC)c1O	76274717	IPXLCSHYVGMQRF-UHFFFAOYSA-N	317.816	4.703	30	40	DJEB	
C=CCOc1ccc(/C=N/c2ccc(C)cc2)c(OCC=C)c1	3660949	FTGYOWXHDZLMKL-RCCKNPSSSA-N	307.393	4.875	30	40	DJEB	
C#CCOc1ccc(/C=N/c2ccc(OCC)cc2)cc1Cl	6962497	XEDNIAQBBAVLBJ-DEDYPNTBSA-N	313.784	4.501	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2cc(F)ccc2Cl)cc1	51318862	HLLFIAASLFWTDW-MDZDMXLPSA-N	319.763	4.686	30	40	DJEB	
COc1ccc(-c2c3c([nH]c(=S)c2C#N)CCCCC3)cc1	75963	HXJZWDCYKWUEAE-UHFFFAOYSA-N	310.422	4.560	30	40	DJEB	
CCC/C(=N/N=C(/CCC)c1ccccc1O)c1ccccc1O	5498218	KVJBNUUWBZJIMS-SVJWQLCWSA-N	324.424	4.891	30	40	DJEB	
N#Cc1ccc(/C=C/c2ncc(C(F)(F)F)cc2Cl)cc1	5512968	IMKNSSBIQXOMOC-AATRIKPKSA-N	308.690	4.796	30	40	DJEB	
C=CCc1cc(C=O)cc(OCC)c1OCc1cccc(C)c1	5651994	IKFHDRGZENYCPX-UHFFFAOYSA-N	310.393	4.514	30	40	DJEB	
C/C(=N/c1ccccc1-c1nc2ccccc2[nH]1)c1ccncc1	15414521	HCWKRXHIYMKIEN-HMAPJEAMSA-N	312.376	4.766	30	40	DJEB	
FC(F)Sc1ccc(N/N=C2/C=Nc3ccccc32)cc1	107894372	QJNVNVWSYCLLQG-ZHZULCJRSA-N	303.337	4.533	30	40	DJEB	
C[C@@H]1CC(C)(C)N(C)c2ccc(/C=N/Nc3ccccc3)cc21	208204410	VNCZCGHWLWWFFS-HFITWMCCSA-N	307.441	4.855	30	40	DJEB	
COc1ccc(C(=O)/C=C/Oc2ccc3ccccc3c2)cc1	16216119	OCADEJXPHIGOBV-OUKQBFOZSA-N	304.345	4.624	30	40	DJEB	
CN1/C(=C/C(=O)c2ccc(Cl)cc2)C(C)(C)c2ccccc21	18099430	CAFOYDMHDVLPAF-LDADJPATSA-N	311.812	4.834	30	40	DJEB	
CCCCc1nc(NC2CCCCC2)c(C#N)c2c1CCCC2	20827242	ABTLEXXTTIEZAS-UHFFFAOYSA-N	311.473	4.919	30	40	DJEB	
O=C(/C=C/c1cccnc1)c1ccc(-c2ccc(F)cc2)s1	22608723	UGLQDPWCSKPELX-FPYGCLRLSA-N	309.365	4.845	30	40	DJEB	
Cc1cc(C(C)(C)C)cc(C)c1C(=O)[C@H](C#N)C(=O)C(C)(C)C	101002328	XJWAYHHXRAWYEA-HNNXBMFYSA-N	313.441	4.539	30	40	DJEB	
CCCCSc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1	226762383	GRCAVZGCQVOXKN-UHFFFAOYSA-N	310.422	4.652	30	40	DJEB	
COc1ccc2ccccc2c1/C=C1\Cc2ccccc2C1=O	409368067	MNNGWTBIPKSUEY-DTQAZKPQSA-N	300.357	4.671	30	40	DJEB	
CCOc1ccc(/N=C/c2ccc(Br)cc2)cc1	3167873	OWLJNMNUSRFNCJ-GZTJUZNOSA-N	304.187	4.598	30	40	DJEB	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CCO	248194177	NSRKLZRKJJQJLD-SQRAORDBSA-N	322.489	4.649	30	40	DJEB	biogenic,in-vitro
COc1cc(C)c(/C=N/c2cccc3ccccc23)cc1OC	408549817	ZPUORTRWKZMFMK-FYJGNVAPSA-N	305.377	4.916	30	40	DJEB	
CCc1ccc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)cc1	408856149	JGEHUQDGZJMZOW-CJLVFECKSA-N	317.436	4.856	30	40	DJEB	
COc1ccc(/C=C/C(=O)c2ccc3c4c(cccc24)CC3)cc1	3897606	OAXROPNFCDYQSN-VGOFMYFVSA-N	314.384	4.843	30	40	DJEB	aggregator
C=CCOc1c(Cl)cc(CNCCCCCC)cc1OC	7260971	JVQKOEDOLBJTOG-UHFFFAOYSA-N	311.853	4.583	30	40	DJEB	
C#CCOc1ccccc1CNc1ccc(Cl)cc1Cl	21802827	HOLVSKMTYXNRFD-UHFFFAOYSA-N	306.192	4.618	30	40	DJEB	
Cc1cc(/C=N\c2ccc3c(c2)OCO3)c(C)n1-c1ccccc1	408773858	MPGINNKFQJXHRK-MTJSOVHGSA-N	318.376	4.573	30	40	DJEB	
CC(=O)c1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1	51318646	JYJRCXHCHDRUGL-OUKQBFOZSA-N	307.393	4.821	30	40	DJEB	
C=C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1	245238915	CKYVWTCPDMRECD-XJKGWNRQSA-N	316.485	4.515	30	40	DJEB	
N#Cc1ccc(CN2CCC(Cc3ccccc3)CC2)c(Cl)c1	269294	AZZALBCBKUYWLE-UHFFFAOYSA-N	324.855	4.666	30	40	DJEB	
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N[C@@H](C)CC	537318	BERXMUABIYUQDN-ZDUSSCGKSA-N	318.424	4.607	30	40	DJEB	
CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	4921421	NNJAFVSACXMXSE-UPGBMAIKSA-N	314.469	4.579	30	40	DJEB	
C=C[C@](C)(O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	8733252	XVULBTBTFGYVRC-CZKCSJLSSA-N	308.506	4.697	30	40	DJEB	endogenous,in-man
C/C(=N/O)c1sc(Nc2ccc(Cl)cc2Cl)nc1C	13401309	SANLGAUFQDQWOT-IDUWFGFVSA-N	316.213	4.700	30	40	DJEB	
O=C(/C=C\c1cccc(Br)c1)c1ccc(Cl)cc1	16980995	CLCKUHZBRBOVTR-WTKPLQERSA-N	321.601	4.999	30	40	DJEB	
BrC(/C=N\c1ccccc1)=C/Nc1ccccc1	16980843	NQHUBRZRRUTAGG-FHPPUIMOSA-N	301.187	4.737	30	40	DJEB	
COc1ccc2c(c1)Cc1sc(/N=C\c3ccccc3F)nc1-2	409045320	GFTSMRZDTNFHNR-JMIUGGIZSA-N	324.380	4.613	30	40	DJEB	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=CC[C@@H]1C3	6032270	RJIPNPHMQGDUBW-RFGKEDTNSA-N	300.442	4.960	30	40	DJEB	biogenic
CC1=C(CC[C@H](C)CC(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]2CC1=O	14619762	BARZJLALPXZLMN-WSXQUGQNSA-N	320.473	4.999	30	40	DJEB	biogenic,in-vitro
C=CCSc1ccccc1C(=O)Nc1ccccc1OCC	219796963	AZGGSPZOTXENJX-UHFFFAOYSA-N	313.422	4.616	30	40	DJEB	
CCN(CC)c1ccc(/C=N/c2sc(C)c(C)c2C#N)cc1	567492	WHXDYGOZBUZHLG-UDWIEESQSA-N	311.454	4.833	30	40	DJEB	
N#Cc1c(F)cccc1N1CCC[C@H]1c1nc2ccccc2s1	7903037	FLXPBFKXLWGULR-INIZCTEOSA-N	323.396	4.649	30	40	DJEB	
CN(Cc1ccc(-c2ccc(Cl)cc2)o1)c1ncccc1C#N	32534250	UPIBHNWXIRDGJB-UHFFFAOYSA-N	323.783	4.503	30	40	DJEB	
C/C(CC(=O)CC(=O)c1ccccc1)=N\c1ccc(Cl)cc1	100478305	REGQHMXYKZEPGI-DEDYPNTBSA-N	313.784	4.665	30	40	DJEB	
Cc1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1C	409242362	RGNZMRXBWUXPRE-LPYMAVHISA-N	303.409	4.857	30	40	DJEB	
CCCCCCC1=C(O)C(=O)C(CCCCCC)=C(O)C1=O	1704706	OHUQCPADVIGHFE-UHFFFAOYSA-N	308.418	4.703	30	40	DJEB	
N#CCCCSc1ncc(-c2ccccc2)n1Cc1ccco1	8725164	JYZMNCRPYUQYTA-UHFFFAOYSA-N	323.421	4.587	30	40	DJEB	
CC(C)(C)C1CCC(=N/N=C(/S)NCc2ccccc2)CC1	13683428	SUYKQZAGOGJVHP-UHFFFAOYSA-N	317.502	4.654	30	40	DJEB	
COc1ccc2c(Nc3ccc(C)c(Cl)c3)c(C#N)cnc2c1	16840739	NWIIKZPRHRCJPJ-UHFFFAOYSA-N	323.783	4.821	30	40	DJEB	
C=C(C)C(=O)Oc1ccccc1/C=C\C(=O)CCCCCC	17127575	NHAHUCPZKYLHFT-YPKPFQOOSA-N	300.398	4.721	30	40	DJEB	
C(#Cc1ccc(C#CCc2ccccc2)cc1)Cc1ccccc1	72283906	FGCYQMUISWLOKN-UHFFFAOYSA-N	306.408	4.875	30	40	DJEB	
CC1=C(C)C[C@H]2C(=O)C(c3ccc(C(C)C)cc3)=CC(=O)[C@@H]2C1	100879846	MLMNLWHCQZYAKM-RTBURBONSA-N	308.421	4.708	30	40	DJEB	
O/N=C1/CC/C=C/CC/C=C/CC[C@H]1N1CCc2ccccc21	100976933	ODBCSSSVPUWJFZ-YPUFTKPSSA-N	310.441	4.715	30	40	DJEB	
CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccncc3)c2C#N)C1	409077871	ARBXIDVWVODHIV-LVCXCXRVSA-N	323.465	4.916	30	40	DJEB	
C[C@@H]1CCc2c(sc(/N=C/c3ccc(N(C)C)cc3)c2C#N)C1	411707	NAAGCSOSLVLPBR-LNOXHEFASA-N	323.465	4.561	30	40	DJEB	
O=C1/C(=C\c2cccc(Br)c2)CCc2ccccc21	480570	RXQZJBJGVUPGNK-UVTDQMKNSA-N	313.194	4.662	30	40	DJEB	
CCCOc1ccc(/C=N/Nc2ccc3ccccc3c2)c(O)c1	6431179	KFZQLRLGVASOBB-KGENOOAVSA-N	320.392	4.780	30	40	DJEB	
CCOc1cc(/C=N/c2cc(Cl)ccc2C)ccc1OC	6960428	NDAIAQWZQQFMRB-YBFXNURJSA-N	303.789	4.806	30	40	DJEB	
C=CCOc1ccc(CNc2ccc(Cl)cc2)cc1OCC	6961131	YIEGGNYLKZNYMW-UHFFFAOYSA-N	317.816	4.916	30	40	DJEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2[C@H]1CC=CCC1	9482672	JQUSGTNZJMZBTC-XOBRGWDASA-N	322.452	4.892	30	40	DJEB	
CC1=Nc2ccccc2NC2=C1C(=O)C[C@H](c1cccc(C)c1)C2	100129781	SAMOKNJQMVTFJO-MRXNPFEDSA-N	316.404	4.914	30	40	DJEB	
O=C(/C=C/Nc1ccc(F)cc1F)c1cccc2ccccc12	409180857	SSPHWNWBZINMSJ-ZHACJKMWSA-N	309.315	4.927	30	40	DJEB	
N#Cc1ccccc1NC(=O)c1ccc(-c2ccc(F)cc2)s1	60742231	BTSUDBQIQJGXNG-UHFFFAOYSA-N	322.364	4.678	30	40	DJEB	
N#Cc1ccc(/C=C/C(=O)c2cc3cc(Cl)ccc3o2)cc1	12805330	RGTLXPCVPWGEIW-FNORWQNLSA-N	307.736	4.854	30	40	DJEB	
CCCCCCSCCS[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2	100945461	XIAWUTIWHMYGOY-MGPZUUONSA-N	301.521	4.662	30	40	DJEB	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCO1	253499088	CROBBBBBHHXVDQ-QMFSVNIWSA-N	314.469	4.677	30	40	DJEB	biogenic
Oc1ccccc1C=Nc1ccccc1N=Cc1ccccc1O	254414450	HXFYGSOGECBSOY-UHFFFAOYSA-N	316.360	4.599	30	40	DJEB	in-vivo
COc1ccc(/N=C\c2cc(C)n(-c3cccc(C)c3)c2C)cn1	408756805	UPRLNPODWUFNAS-MTJSOVHGSA-N	319.408	4.557	30	40	DJEB	
Cc1cc(C)c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1C	575358971	MUWJORYXCGXWDB-UHFFFAOYSA-N	316.216	4.627	30	40	DJEB	
CCOc1ccc(/C=N/c2ccccc2C)cc1Br	6963921	ZUIUYLNMLOWPQM-WOJGMQOQSA-N	318.214	4.907	30	40	DJEB	
O/N=C(C(=N/c1ccccc1)/c1ccccc1)\c1ccccc1	16927759	MRBGKLCHXYUXAZ-FLFKKZLDSA-N	300.361	4.686	30	40	DJEB	
COc1ccccc1CN/N=C(\C)c1ccc(C(C)(C)C)cc1	20762388	ICXVKRBUAORSCW-PXLXIMEGSA-N	310.441	4.507	30	40	DJEB	
CC(=O)Nc1ccc(/N=C/c2cccc(Cl)c2Cl)cc1	298094	CUZXDKXYUSMTEB-GIJQJNRQSA-N	307.180	4.702	30	40	DJEB	
CC(C)c1ccc(/C=C/c2c(C#N)c(=O)oc3ccccc23)cc1	6257003	YOKZRHXEQFMQOC-FMIVXFBMSA-N	315.372	4.958	30	40	DJEB	
c1nc(NN=C2CCCCCC2)c2c3c(sc2n1)CCCC3	19327152	WLGVWLPNUTXILT-UHFFFAOYSA-N	314.458	4.692	30	40	DJEB	
CCOc1cccc(/C=N/c2ccc(Cl)cc2Cl)c1O	44836020	WKBPLSDXRHBGPY-GIJQJNRQSA-N	310.180	4.848	30	40	DJEB	
CCCCCCCCCCCC(C(=O)OCC)C(=O)OCC	103655858	JTGMUXOVRXRFRN-UHFFFAOYSA-N	314.466	4.650	30	40	DJEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc3c(c2)OCO3)C1	408562843	DXCITIAHCWEUCO-YPDDLIOESA-N	315.413	4.517	30	40	DJEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(C(C)(C)C)cc1	4865083	QQHZJVYLDHXECG-LPYMAVHISA-N	306.413	4.697	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC/C(C)=C/C(=O)O	14446386	SLMFLTPPPXRYHP-IHUHHJLVSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(F)cc2Cl)c1	44844548	XCDDKFQSKFHGAT-BQYQJAHWSA-N	303.764	4.904	30	40	DJEB	
CCOc1ccc(Nc2oc(-c3cccc(C)c3)nc2C#N)cc1	536195	FUNCZVGYUMTBEZ-UHFFFAOYSA-N	319.364	4.664	30	40	DJEB	
C=C[C@@](C)(O)CC[C@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]21C	3947461	XVULBTBTFGYVRC-YKXHTNLXSA-N	308.506	4.697	30	40	DJEB	biogenic,in-man
C=CCc1cc(C(=O)Nc2ccc3ccccc3c2)ccc1OC	408706423	QJOSMWJPNMQVOX-UHFFFAOYSA-N	317.388	4.829	30	40	DJEB	
O/N=C1\CC/C=C/CC/C=C/CC[C@H]1Sc1ccccn1	5338765	ODPYZSKKUGVOPB-PYKWEKKNSA-N	302.443	4.839	30	40	DJEB	
C=CCSc1ccccc1C(=O)Nc1cccc(Cl)c1	219796441	IHVFNMRMLHNSJU-UHFFFAOYSA-N	303.814	4.870	30	40	DJEB	
C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1ccc(C)o1	409060147	XVLXRDRVELDKAJ-CPNJWEJPSA-N	311.410	4.856	30	40	DJEB	
C[C@H]1CCC[C@@H](C)N1/N=C/c1ccc(-c2ccc(F)cc2)o1	12622964	SHKGEENZDCAXKB-MQUZEGJISA-N	300.377	4.683	30	40	DJEB	
CC(=O)c1ccc(/N=C/c2c(O)cc(C)c(Cl)c2C)cc1	15134902	DHXVECNIWVCXDV-DJKKODMXSA-N	301.773	4.616	30	40	DJEB	
C=CCN(Cc1cccs1)C(=O)c1ccc2[nH]c(C)c(C)c2c1	32722597	GOWCEZZPRJNNHO-UHFFFAOYSA-N	324.449	4.675	30	40	DJEB	
C=CCOc1ccc(Br)cc1CNc1ccccc1	409110266	APJGBIVTSIYKIY-UHFFFAOYSA-N	318.214	4.626	30	40	DJEB	
CC(=O)c1ccc(/N=C/c2cc(F)c(N3CCCC3)cc2C)cc1	107748419	GXBCLZLHENDQLF-LPYMAVHISA-N	324.399	4.688	30	40	DJEB	
N#Cc1c(-c2ccccc2)noc1/C=C/Nc1ccc(Cl)cc1	100324664	YFESDTRHPLIIEN-ZHACJKMWSA-N	321.767	4.949	30	40	DJEB	
COC(=O)c1ccc(/N=C/c2ccc(-c3cccc(F)c3)o2)cc1	409014551	QBQXOWMDBCBPRI-CIAFOILYSA-N	323.323	4.623	30	40	DJEB	
O=C(C=C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1	1615002	AGWQEAPKCXRCEE-UHFFFAOYSA-N	302.601	4.574	30	40	DJEB	
N#Cc1c(NC(=O)c2cccs2)sc2c1CCCCCC2	2764209	MEECAPQHWVIEGO-UHFFFAOYSA-N	316.451	4.593	30	40	DJEB	
Clc1ccccc1/C=N/NCc1c(Cl)cccc1Cl	9195717	NBOSBKOLOZDWKS-QGMBQPNBSA-N	313.615	4.771	30	40	DJEB	
CC(C)=CC(=O)c1ccc(Br)c(C(F)(F)F)c1	167826158	CPFPYQQICSRZKY-UHFFFAOYSA-N	307.109	4.617	30	40	DJEB	
CCCCCCCC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1	1669878	XFVZKCKWWPUZRU-UHFFFAOYSA-N	307.390	4.891	30	40	DJEB	
C=CCc1cc(C(C)(C)CC(C)(C)C)cc(CN(C)C)c1O	1718273	ODNSKVDUFODFDV-UHFFFAOYSA-N	303.490	4.896	30	40	DJEB	
CCCOc1c(Cl)cc(/C=N/c2ccccc2)cc1OC	6880723	FEDDOWMBNAJBMM-XDHOZWIPSA-N	303.789	4.888	30	40	DJEB	
Clc1ccc(/C=N\CC/N=C/c2ccc(Cl)cc2)cc1	18032368	VMWYCJFPSDIEJB-UHWBUFEVSA-N	305.208	4.531	30	40	DJEB	
Clc1ccc(Cl)c(/C=N/Nc2nccs2)c1Cl	33377324	WHGCXUYNYXCLGI-PJQLUOCWSA-N	306.605	4.549	30	40	DJEB	
CCCCCCCCCCCCSc1nc([N+](=O)[O-])n[nH]1	97965964	MXKLANCJHBWNHY-UHFFFAOYSA-N	314.455	4.726	30	40	DJEB	
CC(C)Cc1ccc(C(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1	12368716	FCKXLIVUBCYENE-FLIBITNWSA-N	309.365	4.689	30	40	DJEB	
C=C[C@](C)(O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O	15919779	XVULBTBTFGYVRC-XIHRTOKZSA-N	308.506	4.697	30	40	DJEB	endogenous,in-man
CCC[C@H](CC1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1	100685973	ZOLQCRQNTZWYLO-OAHLLOKOSA-N	320.388	4.852	30	40	DJEB	
COc1ccc([C@H]2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)cc1	725325955	LWIUEUNBRMHMGO-AWEZNQCLSA-N	314.234	4.521	30	40	DJEB	
C[C@H]1CCCN(c2oc(-c3cccc4ccccc34)nc2C#N)C1	536928	NRMQRLSNGIFTGK-AWEZNQCLSA-N	317.392	4.603	30	40	DJEB	
CC(C)(C)C1=CC(=Nc2ccccc2N)C=C(C(C)(C)C)C1=O	4688120	HQWFHGUUFZEMAZ-UHFFFAOYSA-N	310.441	4.869	30	40	DJEB	
CN1/C(=C/C=N/c2cccnc2Cl)C(C)(C)c2ccccc21	103454230	XRUIYUDPKNLWOO-DFCRHHBYSA-N	311.816	4.749	30	40	DJEB	
CC(=O)[C@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3CC[C@]21C	256437628	JWAHBTQSSMYISL-JSXRDJHFSA-N	312.453	4.788	30	40	DJEB	
C#CCOc1ccc(CNc2ccc(Cl)cc2Cl)cc1	408607367	LIAOOPAWMCHCOS-UHFFFAOYSA-N	306.192	4.618	30	40	DJEB	
COc1ccccc1N/C=C/C(=O)c1ccc(Cl)c(Cl)c1	409181050	ZRJHLZYJULZLTD-CMDGGOBGSA-N	322.191	4.811	30	40	DJEB	
N#CCSc1ccccc1C(=O)Nc1cccc2ccccc12	6880786	JNBOAEUBTUDJMA-UHFFFAOYSA-N	318.401	4.708	30	40	DJEB	
F/C(=C(/F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	95671263	JBDBBTPNNYKSQX-OWOJBTEDSA-N	300.042	4.532	30	40	DJEB	in-vitro
C=CCOc1ccc(NC(=S)NC2(C(C)C)CCCC2)cc1	225868251	UTZZVFGVDGKJHT-UHFFFAOYSA-N	318.486	4.507	30	40	DJEB	
N#Cc1ccccc1CO/N=C/c1ccc(-c2ccc(F)cc2)o1	408593501	QCZMMGXFPKCGFL-WSDLNYQXSA-N	320.323	4.508	30	40	DJEB	
COc1cc(OC)c(/C=C/C(=O)c2ccc(C)cc2)cc1Cl	408692614	QRISWLVWGVPQHT-CMDGGOBGSA-N	316.784	4.562	30	40	DJEB	
COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1OC	4512771	AFNIVURAVSNOAO-YRNVUSSQSA-N	318.372	4.753	30	40	DJEB	
C=CCOc1cccc(NC(=O)c2ccccc2SCC)c1	8495745	PXGIHTNPKMXOSH-UHFFFAOYSA-N	313.422	4.616	30	40	DJEB	
C[C@H]1CCCN(CCC(C#N)(c2ccccc2)c2ccccc2)C1	12857686	QIILCQMNALMCCF-IBGZPJMESA-N	318.464	4.618	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC/C(C)=C\C(=O)O	31159189	SLMFLTPPPXRYHP-CAIAKSOUSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
CCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)OC	101673564	FROPKIIJPCUKIO-KRWDZBQOSA-N	314.466	4.792	30	40	DJEB	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CCO	248194176	NSRKLZRKJJQJLD-OKHRCBHESA-N	322.489	4.649	30	40	DJEB	biogenic,in-vitro
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]21CCCO1	253636140	UVAQHLGVSKJLTI-YQPXSLGVSA-N	314.469	4.677	30	40	DJEB	
O=C(O)c1cccc(-n2cccc2/C=N\c2ccccc2Cl)c1	409108175	VVSRFRNLYRKIRH-NDENLUEZSA-N	324.767	4.580	30	40	DJEB	
N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=S)CCCC2	59944	QRBKHKLMGMOSDG-UHFFFAOYSA-N	300.814	4.815	30	40	DJEB	
CN(C)c1ccc(/C=C2/CC(C)(C)c3ccccc3C2=O)cc1	1694673	SNOHYIHCRZELSC-SSZFMOIBSA-N	305.421	4.700	30	40	DJEB	
N#Cc1ccc(CC(C#N)(c2ccccc2)c2ccccc2)cc1	3361094	SCICKKVWXFZQTE-UHFFFAOYSA-N	308.384	4.611	30	40	DJEB	
CCCC[S@+](CC)CC(=O)c1ccc(-c2ccccc2)cc1	4777901	CNEPNLSLOZYBEX-JOCHJYFZSA-N	313.486	4.975	30	40	DJEB	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1=O	22061787	PLIUCYCUYQIBDZ-NXTBRRCASA-N	300.442	4.689	30	40	DJEB	in-vitro
Cc1csc(N/N=C/c2c(Cl)ccc(Cl)c2Cl)n1	3958950	IZWHLJJPFLUZSG-SYZQJQIISA-N	320.632	4.858	30	40	DJEB	
C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccc(Cl)c1	4923786	WAYSXJDICJRJRM-GIJQJNRQSA-N	323.179	4.528	30	40	DJEB	
FC(F)(F)Oc1ccc(/C=N/c2cccc3cnccc23)cc1	100935540	FWTALRXTPRUGFL-LSHDLFTRSA-N	316.282	4.884	30	40	DJEB	
N#Cc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1	150506	KJUFAMUZLSUORU-UHFFFAOYSA-N	312.781	4.679	30	40	DJEB	
C=C(C)COc1cccc(C(=O)Nc2ccc(C)c(Cl)c2)c1	8570575	QTNJQUDPDAWNJA-UHFFFAOYSA-N	315.800	4.856	30	40	DJEB	
COc1cc(/C=C2\CCc3c(C)cc(C)cc3C2=O)cc(OC)c1	13141331	AJTYZINOEPEYEW-CXUHLZMHSA-N	322.404	4.533	30	40	DJEB	
Cc1cccc(C)c1NC(=S)N/N=C1/C[C@@H](C)CC(C)(C)C1	35485544	NXNPCUSZAZQUBR-FWORZXNSSA-N	317.502	4.792	30	40	DJEB	
C/C(=N/N=C(c1ccccc1)c1ccccc1)c1scnc1C	95949132	SCJKVQOLNFQSCT-QNGOZBTKSA-N	319.433	4.713	30	40	DJEB	
O/N=C1/CCC=CCCC=CCC[C@@H]1n1cnc2ccccc21	1559625652	POOKLSFVXSXPLA-NXUJMVCZSA-N	309.413	4.874	30	40	DJEB	
Cc1ccc(C(=O)/C=C/Sc2ccc(C(F)(F)F)cn2)cc1	174244	CINNWWDVMDHXFV-CMDGGOBGSA-N	323.339	4.898	30	40	DJEB	
CCN(CC)c1ccc(/C=N/c2cccc(Cl)c2)c(O)c1	259922	IYIQMLZQFXNHHN-XDHOZWIPSA-N	302.805	4.642	30	40	DJEB	
S=c1[nH]nc(C2CCCCC2)n1/N=C\c1cccc(Cl)c1	550757	ZWYLPQIGXRPQIG-YVLHZVERSA-N	320.849	4.524	30	40	DJEB	
O=C(/C=C/c1ccco1)c1ccccc1OCc1ccccc1	5279099	PUHDIQSOUMEZBX-OUKQBFOZSA-N	304.345	4.755	30	40	DJEB	
COc1cccc(/C=C/C(=O)c2ccc3cc(OC)ccc3c2)c1	6340442	GGQNSEKBLAIFSQ-IZZDOVSWSA-N	318.372	4.753	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@@](C)(CC/C(C)=C\C(=O)O)[C@H](C)CC[C@@]12C	35456285	SLMFLTPPPXRYHP-OKDIVFFISA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
O=C1C=C/C(=N\c2c(Cl)cccc2Cl)c2ccccc21	4772690	XHEVEYKBOHVBRC-XMHGGMMESA-N	302.160	4.867	30	40	DJEB	
Cc1ccc(-c2nnc(SCc3ccc(C#N)cc3)o2)cc1C	5804760	PNRHCCVJADJWEI-UHFFFAOYSA-N	321.405	4.517	30	40	DJEB	
Clc1c(Cl)c(Cl)c(OC[C@H]2CO2)c(Cl)c1Cl	1670155	PFDCHZHXWKDTRX-GSVOUGTGSA-N	322.402	4.731	30	40	DJEB	
O=C(/C=C/c1ccccc1)C[C@H](c1ccccc1)N1CCCCC1	1683581	GMHXCYBKRIQGOF-JXVRESAISA-N	319.448	4.886	30	40	DJEB	
COc1ccc2ccccc2c1[C@H]1/C(=N\O)CCc2ccccc21	17060842	ZEQNGVUZHLTMJU-AFHODHPKSA-N	317.388	4.757	30	40	DJEB	
Cc1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1	17820419	RMWZVRDPPAMCFE-ZHACJKMWSA-N	316.198	4.566	30	40	DJEB	
COc1ccc([C@@H]2CCCCCN2Cc2ccccc2C#N)cc1	57620328	PBKIMWXEFMIOID-NRFANRHFSA-N	320.436	4.684	30	40	DJEB	
CCCCCCC[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O	85800626	BFZNBDYWDDZKRZ-KRWDZBQOSA-N	322.445	4.626	30	40	DJEB	biogenic,in-vitro
CCCCCCN(CCC#N)c1ccc(Br)cc1	95915756	NGNWTZVGIOVNDS-UHFFFAOYSA-N	309.251	4.749	30	40	DJEB	
Cc1ccc(C)c(/N=C\c2cccn2-c2cccc(C(=O)O)c2)c1	409106156	MPKVASZPHKXLOV-BKUYFWCQSA-N	318.376	4.543	30	40	DJEB	
CCCCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	2267456	DJEOMLCUFKIJKE-LBPRGKRZSA-N	318.486	4.899	30	40	DJEB	
CC[C@@H]1C(=NO)[C@@H](CC)[C@H](c2ccccc2)N[C@@H]1c1ccccc1	4118989	CKEIFXSNZGOKPW-LWYYNNOASA-N	322.452	4.955	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(SC)cc2)cc1	51318919	MRZZITVNGBPLOI-OUKQBFOZSA-N	313.422	4.616	30	40	DJEB	
Cc1cccc(-n2c(C)cc(/C=N\c3cccc(O)c3)c2C)c1	408757015	VRWQEHVPQAUMLJ-BKUYFWCQSA-N	304.393	4.859	30	40	DJEB	
C=CCOc1c(CC=C)cc(CNc2ccccc2C)cc1OC	409117014	KKGYHBBZMYQVNX-UHFFFAOYSA-N	323.436	4.909	30	40	DJEB	
O=C(c1ccccc1)[C@@]1(c2ccccc2)O[C@@H]1c1ccccc1	1589758	WLBCXDDYEIKDGB-NHCUHLMSSA-N	300.357	4.536	30	40	DJEB	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@H](C)CCO	253390500	ZORMCMFEBIUIRM-ZQAQGDRJSA-N	308.506	4.555	30	40	DJEB	biogenic,in-vitro
CCOc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1	50437	PLGFXIQONXAQAH-UDWIEESQSA-N	310.422	4.648	30	40	DJEB	
Cc1ccc(-c2nc(N/N=C/c3ccccc3O)sc2C)cc1	4766720	WIVWAUCNEYIUFP-YBFXNURJSA-N	323.421	4.579	30	40	DJEB	
C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(F)cc1	9090084	UBTAVUFTDVTGTN-MPBGBICISA-N	322.383	4.658	30	40	DJEB	
CCCCCCCCCCOC(=O)c1ccc(NC(C)=O)cc1	98001526	AAGIXLVYEDHHMN-UHFFFAOYSA-N	319.445	4.943	30	40	DJEB	biogenic
Cc1nnc(S[C@H]2CC/C=C/CC/C=C/CC/C2=N/O)s1	100976962	OUGCIQOYLALZGJ-NTZRZNENSA-N	323.487	4.604	30	40	DJEB	
CCCC/N=C\c1ccc2oc(C(=O)OCC)c(C)c2c1Cl	103265508	TZUIVZBOIGCJSW-GRSHGNNSSA-N	321.804	4.790	30	40	DJEB	
CCCOc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1	409336597	QEJCFXACYVKKFM-QGZVFWFLSA-N	321.420	4.918	30	40	DJEB	
CCCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	2737168	FRPGQJULVOEADG-LLVKDONJSA-N	304.459	4.509	30	40	DJEB	
CCc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1	71976907	KIDVNYLZRJQYNI-DHZHZOJOSA-N	315.210	4.908	30	40	DJEB	
Oc1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1	100004024	MTQKAJBHWYYLNW-KGENOOAVSA-N	303.361	4.722	30	40	DJEB	
N#Cc1ccc(-c2ccc(F)cc2)nc1Sc1ccccc1	3128336	FHUSOYHJXBSZSM-UHFFFAOYSA-N	306.365	4.911	30	40	DJEB	
CC(C)(C)C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	5383751	WEINVENHTMWFEA-NSHDSACASA-N	318.486	4.755	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1	8479592	AKSKJPODVLTBIK-UHFFFAOYSA-N	309.409	4.629	30	40	DJEB	
O=C1C[C@H](c2cccc(Cl)c2)CC2=C1C=Nc1ccccc1N2	100128952	ONOUTQOQLMFFPH-CYBMUJFWSA-N	322.795	4.869	30	40	DJEB	
C/C(=N\Nc1nc(C)cs1)c1ccc(Cl)c(Cl)c1	409062249	QRSUKPUQXRMEII-LZYBPNLTSA-N	300.214	4.594	30	40	DJEB	
CC(C)/C=N/Nc1nc(-c2ccc(Br)cc2)cs1	352425	GKILDZIQWMKYIG-VIZOYTHASA-N	324.247	4.626	30	40	DJEB	
Brc1ccccc1/C=N\C12CC3CC(CC(C3)C1)C2	102922660	FXTQHBZNLJFKPZ-ODLFYWEKSA-N	318.258	4.837	30	40	DJEB	
C=CCOc1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1	219641051	DZUPAVLODLCRPR-FQEVSTJZSA-N	323.436	4.769	30	40	DJEB	
N#Cc1ccc(NC(=O)c2sccc2-c2ccc(F)cc2)cc1	58062646	MTOCQKLILWCGMK-UHFFFAOYSA-N	322.364	4.678	30	40	DJEB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N\OC(=O)c1cc3ccccc3o1)C2	100098207	PNRLHEDQDUTSJZ-ZAEUAUQPSA-N	311.381	4.792	30	40	DJEB	
C=CCOc1ccc(NC(=S)NC2CCCCCCC2)cc1	225518073	QHZBNRYQFJBESL-UHFFFAOYSA-N	318.486	4.651	30	40	DJEB	
C#CCn1cc(CNc2ccc(F)c(Cl)c2)c2ccccc21	408602975	AAPMWHRUZVYJDR-UHFFFAOYSA-N	312.775	4.679	30	40	DJEB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/N1C=Nc2c([nH]c3ccccc23)C1	100797476	STNFZOMPBNSKOK-BFGQFIGQSA-N	318.424	4.622	30	40	DJEB	
CCCCCCCCN(CCCCCCCC)C(=O)[C@@H](C)O	104038927	QOOLVMWGEUYJLP-GOSISDBHSA-N	313.526	4.917	30	40	DJEB	
C=CC[C@]1(O)[C@H](C)[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C	245232666	ZUUADKUWXZZSRS-YHXSNJQLSA-N	321.464	4.652	30	40	DJEB	
O=C1c2ccc3ccccc3c2CC[C@H]1[n+]1ccc2ccccc2c1	1668748	VORBVDRMVGQKJS-JOCHJYFZSA-N	324.403	4.651	30	40	DJEB	
COc1ccc2ccccc2c1/C=N/c1oc(C)c(C)c1C#N	5005868	HHRBDMYTNHOXAP-SRZZPIQSSA-N	304.349	4.681	30	40	DJEB	
C=CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1	8104240	OQHIUPGVUIZCSQ-UHFFFAOYSA-N	302.761	4.549	30	40	DJEB	
O=C(/C=C\c1ccccc1)c1ccc(C#Cc2ccccc2)cc1	33376407	PVULYECFODNOCC-SDXDJHTJSA-N	308.380	4.983	30	40	DJEB	
N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NC1CCCCC1	96346310	MXJLBZJGUJHMFP-HZPDHXFCSA-N	307.397	4.562	30	40	DJEB	
Cc1ccc(/N=C/c2cc(Cl)ccc2O)c(Br)c1	100037391	QPHFOSXTAAHXIF-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
C=CCn1c(-c2ccccc2)cs/c1=N/c1ccccc1C	103517756	ICLPKQVEHJPZRP-FMQUCBEESA-N	306.434	4.943	30	40	DJEB	
CCC(Nc1ccc2ccccc2c1)=C1C(=O)CC(C)(C)CC1=O	504416	BQUJUGOWRXQZFY-UHFFFAOYSA-N	321.420	4.874	30	40	DJEB	
C/C(C[C@H]1CC2=C(CC1(C)C)C(C)(C)CCC2)=N\N=C(/N)S	8680615	AAODAXBGVQWVMB-PVGUKEHMSA-N	321.534	4.940	30	40	DJEB	
O=C(c1ccc(F)cc1)c1cccc(/N=C\c2ccccc2)c1	18024916	KMRWJJWPQLPNJY-HMAPJEAMSA-N	303.336	4.807	30	40	DJEB	
Cc1ccc(C(C)C)c(O)c1N/N=C\c1cc(Cl)ccc1O	104043849	RFXPCGMBXGNDRY-OCKHKDLRSA-N	318.804	4.629	30	40	DJEB	
CCCCCCCCCCCC1OCC(CC)([N+](=O)[O-])CO1	104370762	DXNVMDZOXBLIKB-UHFFFAOYSA-N	315.454	4.706	30	40	DJEB	
C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1	6047055	JFKQFIQZIZKACT-AWQFTUOYSA-N	313.710	4.590	30	40	DJEB	
N#Cc1c(-c2ccccc2)cc(Cl)n2c1nc1ccccc12	12648896	KQUJDORZOWCWHR-UHFFFAOYSA-N	303.752	4.680	30	40	DJEB	
Cc1oc(/N=C/c2ccc(-c3ccc(F)cc3)o2)c(C#N)c1C	102411982	OGEJENFALOGEDI-UFFVCSGVSA-N	308.312	4.918	30	40	DJEB	
CCCCC[C@@H](CN(C)C)C(/C=C\c1ccccc1Cl)=N/O	104194347	GCWDISGKPGMZSJ-VMHXYNOISA-N	322.880	4.942	30	40	DJEB	
CCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1	2169112	IEJIWAFZZKFSFV-UHFFFAOYSA-N	316.397	4.757	30	40	DJEB	biogenic
Cc1nc2c(c3c4ccccc4n(CCC#N)c13)CCC(C)(C)C2	4907183	WUZLQORUQPMUKY-UHFFFAOYSA-N	317.436	4.927	30	40	DJEB	
N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)c(Cl)c1	8731121	YFUPUCOXERXLFH-UHFFFAOYSA-N	308.124	4.517	30	40	DJEB	
CCOc1cccc(/N=C\c2cccn2-c2ccc(OC)cc2)c1	408852865	WPCGUJJBDZLGPO-QNGOZBTKSA-N	320.392	4.635	30	40	DJEB	
C#CCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	1548581	ZHXUEUKVDMWSKV-UHFFFAOYSA-N	300.442	4.973	30	40	DJEB	in-man
CCCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1	4516943	DHSNTBRWSHFOSR-LGMDPLHJSA-N	323.417	4.650	30	40	DJEB	
N#Cc1c(CSc2nc3ccccc3s2)cn2ccccc12	32682307	BUBKKQIDMZZDDW-UHFFFAOYSA-N	321.430	4.713	30	40	DJEB	
CCCCCCCCCCCCOC(=O)C[N+](C)(C)CC	100077054	KBISCPKJNKYXBI-UHFFFAOYSA-N	300.507	4.547	30	40	DJEB	
CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc[nH]3)c2C#N)C1	409203454	XDSPYSXZONQINH-WLQYJRLHSA-N	311.454	4.849	30	40	DJEB	
C/C(=N\Nc1nncc2ccccc12)c1ccc2ccccc2c1	15347186	MKCSVKQXWYLPNN-HYARGMPZSA-N	312.376	4.619	30	40	DJEB	
CC(C)(C)c1ccc(-c2nnc(-c3ccc(C#N)cc3)o2)cc1	16323291	FBOWTFAVFJZPDF-UHFFFAOYSA-N	303.365	4.573	30	40	DJEB	
N#Cc1c(-c2ccccc2Cl)noc1/C=C/Nc1ccccc1	100390103	WODXGKCBCSOKBP-ZHACJKMWSA-N	321.767	4.949	30	40	DJEB	
C=CCc1cc(CNc2ccccc2C)cc(OC)c1OCC	409121053	XZBWTHWGUNOCQI-UHFFFAOYSA-N	311.425	4.743	30	40	DJEB	
CCOc1ccc(/C=N/Nc2cc(C)nc3c(C)cccc23)cc1	5006974	SZQKBSIXUJAQJC-FYJGNVAPSA-N	319.408	4.696	30	40	DJEB	
Cc1ccc(/N=C/c2ccc(O)c(Br)c2)cc1C	5546597	UYKGFAUQCPPLDL-RQZCQDPDSA-N	304.187	4.522	30	40	DJEB	
O=C(/C=C/c1ccc(Br)cc1)c1ccccc1Cl	6889441	SXRSHGAKQHMRFT-JXMROGBWSA-N	321.601	4.999	30	40	DJEB	
Cc1ccc2cc(CNc3ccc(C#N)cc3)c(Cl)nc2c1C	8729028	LQYXYVXTSMCWNW-UHFFFAOYSA-N	321.811	4.989	30	40	DJEB	
N#Cc1sc2nc(-c3ccc(Cl)cc3Cl)ccc2c1N	16385156	DUBOYOWRZFZLLO-UHFFFAOYSA-N	320.204	4.724	30	40	DJEB	
C/C(=N/Nc1nc2ccccc2s1)c1c[nH]c2ccccc12	23402696	ALTRQWJTLKNPAE-JAIQZWGSSA-N	306.394	4.614	30	40	DJEB	
CN(CCC#N)Cc1cc(C(C)(C)C)cc(-c2ccccc2)c1O	90568826	RMJBSQWMQBQVGK-UHFFFAOYSA-N	322.452	4.702	30	40	DJEB	
ON(/C(=N\Cc1ccccc1)c1ccccc1)c1ccccc1	104117983	JYXUDIXGTSHDPG-MRCUWXFGSA-N	302.377	4.529	30	40	DJEB	
C=CCOc1c(Cl)cc(CNc2ccccc2)cc1OC	409119954	RHIGAJDVTQZYND-UHFFFAOYSA-N	303.789	4.526	30	40	DJEB	
Cn1cnc2cc(/N=C/c3ccc(Cl)cc3Cl)ccc21	4562497	ZAPFSPKQXIKVBE-QGMBQPNBSA-N	304.180	4.631	30	40	DJEB	
Cc1nc(N/N=C/c2ccc(Cl)cc2Cl)sc1C	4672089	XISIRDDPGVKZCY-GIDUJCDVSA-N	300.214	4.513	30	40	DJEB	
C=CCN(c1ccccc1)c1ccc(Br)c(F)c1	95915934	BFCLXVACAHLBSI-UHFFFAOYSA-N	306.178	4.912	30	40	DJEB	
O=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)COc2ccccc21	3307865	JCNQZVPRKBXKGA-SDNWHVSQSA-N	320.319	4.744	30	40	DJEB	
Cc1cc(-c2cccc(Cl)c2)n2c(nc3ccccc32)c1C#N	3335922	CYSMZDSNAATDFS-UHFFFAOYSA-N	317.779	4.988	30	40	DJEB	
Clc1cccc(N/N=C/c2ccc(Br)cc2)c1	5417973	AJDUMQOJRCJZSR-CXUHLZMHSA-N	309.594	4.549	30	40	DJEB	
C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1ccccc1	6312669	ZUEUWXSOMQQKIU-UDWIEESQSA-N	311.385	4.785	30	40	DJEB	
C=CCc1cc(C(=O)Nc2cccc(Cl)c2C)ccc1OC	14397912	RFEAMEWSMXKSII-UHFFFAOYSA-N	315.800	4.638	30	40	DJEB	
CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O	36422526	MSLXIYYWGHOJNU-CJCBGBJDSA-N	318.457	4.919	30	40	DJEB	biogenic,in-vitro
C=CCN(C(=O)c1cnc(C)c(Cl)c1Cl)c1ccccc1	89505453	FWIDLQJJVSLBCE-UHFFFAOYSA-N	321.207	4.530	30	40	DJEB	
CCc1ccc(C(=O)/C=C/Sc2nc3ccccc3o2)cc1	133793	MARKLOLWXDHXEB-VAWYXSNFSA-N	309.390	4.879	30	40	DJEB	
CCCCC[C@@H](C[N+](C)(C)C)C(=O)/C=C/c1ccc(Cl)cc1	1578935	UCPLHEGTSICXHV-WKOYGUFESA-N	322.900	4.825	30	40	DJEB	
Cc1cc2c(=O)cc(-c3ccc(Cl)cc3)oc2c(C#N)c1C	1588826	FMTLIFZVZIVGNT-UHFFFAOYSA-N	309.752	4.602	30	40	DJEB	
Cc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)cc1C	4075661	IXTWRQFWMYDSTH-NSHDSACASA-N	324.449	4.614	30	40	DJEB	
Cc1cc(-c2ccccc2)nc(N/N=C/c2ccccc2Cl)n1	5362375	APJQFSDVUIUFML-UDWIEESQSA-N	322.799	4.551	30	40	DJEB	
CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1OC	6960434	ZIBIPUVNXHPMQM-YBFXNURJSA-N	303.789	4.806	30	40	DJEB	
Cc1nnc(S[C@H]2CCC=CCCC=CCC/C2=N/O)s1	1559628102	OUGCIQOYLALZGJ-ICCRUTKVSA-N	323.487	4.604	30	40	DJEB	
N#C[C@H](CC(=O)c1ccccc1)c1c(Cl)cccc1Cl	1397629	HSAYVWSGKJYNIP-LBPRGKRZSA-N	304.176	4.874	30	40	DJEB	
CCCCOc1ccc(C(=O)/C=C/Nc2cccc(C)c2)cc1	44842878	GHESEOHWXMJWJB-OUKQBFOZSA-N	309.409	4.982	30	40	DJEB	
Cc1ccc(CNc2oc(CCC3CCCCC3)nc2C#N)cc1	96346479	BMPLZDBTYXBKFP-UHFFFAOYSA-N	323.440	4.980	30	40	DJEB	
Cc1cc(/C=N/c2ccccc2O)c(C)n1-c1ccc(F)cc1	408737946	LAODFZYTQNXMKL-CIAFOILYSA-N	308.356	4.689	30	40	DJEB	
O=C(/C=C/c1ccccc1)c1cccc(OC(F)(F)C(F)F)c1	575360715	KUHLVPXZDAIOHG-MDZDMXLPSA-N	324.273	4.819	30	40	DJEB	
CCCCCCCCCCSc1nnc2nc(C)cc(C)n12	3653499	TUIUKFKZNPKJCQ-UHFFFAOYSA-N	320.506	4.974	30	40	DJEB	
CC(C)c1ccc(/C=N\Nc2nc3c(s2)C[C@H](C)CC3)cc1	31833856	RZAGPPNUGKPSDE-LPXFMOJISA-N	313.470	4.837	30	40	DJEB	
C=CCn1c(-c2ccccc2)c(C)sc1=Nc1cccc(O)c1	334156929	VIBBXKBXPKHQQI-UHFFFAOYSA-N	322.433	4.649	30	40	DJEB	
C(=N/Cc1ccccc1)\c1ccc(OCc2ccccc2)cc1	1228367	JLMBHPFCNXNUQQ-CJLVFECKSA-N	301.389	4.885	30	40	DJEB	
CC1(C)C(=NNc2ccccc2)C(C)(C)C1=NNc1ccccc1	1739791	HFLHYFQOZWELKL-UHFFFAOYSA-N	320.440	4.989	30	40	DJEB	
Cc1ccsc1/C=N/Nc1nc(Cl)c(Cl)cc1Cl	6320249	ATZUXYPQKXMKII-PJQLUOCWSA-N	320.632	4.858	30	40	DJEB	
N#Cc1ccc(C(=O)Nc2ccccc2Nc2ccccc2)cc1	9221382	AWVQTGCDMPCWEC-UHFFFAOYSA-N	313.360	4.554	30	40	DJEB	
CN1/C(=C\C(=O)c2ccccc2Cl)C(C)(C)c2ccccc21	18101860	FPBIPANDGZDXOE-PDGQHHTCSA-N	311.812	4.834	30	40	DJEB	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3C)s1	95117788	GMKOTBYJRHXADL-QWHCGFSZSA-N	324.449	4.683	30	40	DJEB	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccsc1)C1CC1	226817770	FAPQVKIXZLZQQI-CMDGGOBGSA-N	320.417	4.593	30	40	DJEB	
CC1(C)CC(=O)C2=C(C1)Oc1cc(O)ccc1[C@@H]2c1ccccc1	546951	GLNCIYCFPXALQD-IBGZPJMESA-N	320.388	4.560	30	40	DJEB	
O=C(/C=C/Nc1ccc(F)cc1)c1ccc(Cl)cc1Cl	6322179	KNAFDZAQTLRAJK-BQYQJAHWSA-N	310.155	4.941	30	40	DJEB	
Cc1ccc(C)c(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1	6848419	PEFMYOHPMANPOB-UHFFFAOYSA-N	316.404	4.552	30	40	DJEB	
Fc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F	97949838	APVYUEZOPMPDLL-UHFFFAOYSA-N	300.095	4.882	30	40	DJEB	
Cc1cccc(N/C=C/C(=O)c2ccc(OCCCF)cc2)c1	100146723	DEKQMIMUXLJRRD-ZRDIBKRKSA-N	313.372	4.542	30	40	DJEB	
N#Cc1ccc2ccn(Cc3ccc(Cl)c(Cl)c3)c2c1	216945434	MYTKKJBDGBFOBW-UHFFFAOYSA-N	301.176	4.868	30	40	DJEB	
CCCCCn1c(C#N)cc(N)c1Oc1ccccc1Cl	225881075	CRRYMBCNBZQSKX-UHFFFAOYSA-N	303.793	4.578	30	40	DJEB	
CC[C@@H](C)Nc1cc(C(C)C)c(C#N)c2nc3ccccc3n12	91870	RJMSUHHMGSREGK-CYBMUJFWSA-N	306.413	4.693	30	40	DJEB	
O=C(/C=C/c1cccc2ccccc12)c1ccc2c(c1)OCCO2	4578405	CNXPNAIWIWXCFI-CSKARUKUSA-N	316.356	4.507	30	40	DJEB	
O=C(/C=C/c1ccc(Br)cc1F)c1cccs1	7740141	XFVSFZPLNJTPKR-GQCTYLIASA-N	311.175	4.546	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1	8073566	JCKUWHXYHFLKHF-UHFFFAOYSA-N	322.191	4.811	30	40	DJEB	
CCOc1cc(C#N)ccc1OCc1cccc2ccccc12	11801016	SOKDGEZAURHIJZ-UHFFFAOYSA-N	303.361	4.689	30	40	DJEB	
Clc1ccc(-n2cccc2/C=N\c2ccc3c(c2)OCO3)cc1	17167016	MPCNOAWOMLWLAQ-JAIQZWGSSA-N	324.767	4.610	30	40	DJEB	
C=CCOc1ccc2c(=O)c(Oc3ccc(CC)cc3)coc2c1	1775050	ADPQGQUJVYJKLI-UHFFFAOYSA-N	322.360	4.713	30	40	DJEB	
O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1	5749306	ANKXSOWMCUUBJS-RMKNXTFCSA-N	322.147	4.798	30	40	DJEB	
O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1Cl	6048612	SWTSWAWJUKVQPL-SOFGYWHQSA-N	322.147	4.798	30	40	DJEB	
COc1cc(C#N)cc(Cl)c1OCc1cccc2ccccc12	6126817	IEYYAGNPJUYQBE-UHFFFAOYSA-N	323.779	4.952	30	40	DJEB	
Cc1cc(N2CCCC2)c(F)cc1/C=N/c1cccc(F)c1	6266070	VRMZXEYBVUBHGR-CIAFOILYSA-N	300.352	4.624	30	40	DJEB	
Cc1ccc(C)c(/N=C2\CCCN2Cc2ccccc2)c1C#N	19229581	ZHNGFSYJZOZTLL-ZBJSNUHESA-N	303.409	4.501	30	40	DJEB	
FC(F)Sc1ccc(N/C(S)=N\Cc2ccccc2)cc1	13685703	VGWWZMKRAPIHKI-UHFFFAOYSA-N	324.421	4.899	30	40	DJEB	
O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1c2ccccc2CCc2ccccc21	100999024	MRJNCRPNZUXING-IZGFMZEVSA-N	318.420	4.552	30	40	DJEB	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)O1	142744468	JJZSRKRSWWPWCJ-UXESJPJBSA-N	306.490	4.714	30	40	DJEB	biogenic,in-vitro
CCCOc1ccccc1/C=N/Nc1nc2ccccc2s1	408601815	LJQSDZOPFISRRI-LDADJPATSA-N	311.410	4.531	30	40	DJEB	
Cc1ccc(-c2nc(N/N=C/c3cccs3)sc2C)cc1	4539666	GFUQLULSTGINFE-LICLKQGHSA-N	313.451	4.934	30	40	DJEB	
O=[N+]([O-])c1ccc2c(c1)Cc1cc(/N=C/c3ccccc3)ccc1-2	17721637	UEACXKCPIVGUMT-FYJGNVAPSA-N	314.344	4.917	30	40	DJEB	
CCCCSc1nc2c(c(C(F)(F)F)c1C#N)CCCC2	4620421	DBMOAJAMTFMMGE-UHFFFAOYSA-N	314.376	4.743	30	40	DJEB	
CC(C)(C)C#C[C@H]1CC(c2ccccc2)=NN1c1ccccc1	5292518	MWRGHXPSHSQISC-IBGZPJMESA-N	302.421	4.719	30	40	DJEB	
O=C(/C=C/c1c(F)cccc1F)/C=C/c1c(F)cccc1F	16384090	JKUNVQJUDRHENU-FIFLTTCUSA-N	306.258	4.539	30	40	DJEB	
CCCCCCCCNCc1cc(Cl)c(OC)c(OC)c1	102561760	TYZUQIIHVCLGBM-UHFFFAOYSA-N	313.869	4.807	30	40	DJEB	
C=C(C)COc1cccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)c1	219789957	YTBODGKHOWWKAL-KRWDZBQOSA-N	323.436	4.749	30	40	DJEB	
Cc1ccc(Cn2c(CCCC#N)nc3cc(Cl)ccc32)cc1	225296650	XJPQTYREVSKCCO-UHFFFAOYSA-N	323.827	4.893	30	40	DJEB	
C=CCOc1c(Cl)cc(/C=N/c2ccccc2)cc1OC	8111056	FPBJPPQUIMKKMG-XDHOZWIPSA-N	301.773	4.664	30	40	DJEB	
Cc1ccsc1/C=N/N=C(c1ccccc1)c1ccccc1	3232974	RCHCKUASEJULJT-XSFVSMFZSA-N	304.418	4.928	30	40	DJEB	
Cc1ccc(C)c(-c2csc(N/N=C/c3ccccc3)n2)c1	4957152	FXBPJRJZOGXGBI-YBFXNURJSA-N	307.422	4.873	30	40	DJEB	
O=C(O/N=C1\CCCC\C1=C/c1ccccc1)c1ccccc1	6514178	UGXGWNOSUYLGMZ-DGCBLIRNSA-N	305.377	4.857	30	40	DJEB	
COc1ccc(-c2nc(N/N=C/c3ccccc3)sc2C)cc1	8048453	RKWHJVLTHHRVDS-XDHOZWIPSA-N	323.421	4.573	30	40	DJEB	
Cc1cccc(C(=O)/C=C\Nc2ccc(C(F)(F)F)cc2)c1	16349032	DYFLNGGGQQYAIC-KTKRTIGZSA-N	305.299	4.822	30	40	DJEB	
CCCCCCCCCCCCS[C@@H]1CCS(=O)(=O)C1	100838834	ZYABPBGMFZPRAG-MRXNPFEDSA-N	320.564	4.828	30	40	DJEB	
O=C1C(=Cc2ccc(-c3cccc(F)c3)o2)C(=O)c2ccccc21	409012997	LWGVJYNPHDBSCW-UHFFFAOYSA-N	318.303	4.548	30	40	DJEB	
O=C(/C=C/c1ccccc1Cl)c1cccc(Br)c1	6338135	MROFKUQZOLCZQH-CMDGGOBGSA-N	321.601	4.999	30	40	DJEB	
CCOc1ccc(/N=C/c2cc(Cl)c(O)c(OCC)c2)cc1	6962140	GYJQJEKUDXTZJM-YBFXNURJSA-N	319.788	4.594	30	40	DJEB	
CCc1ccc(/N=C/c2cc(Cl)c(OC)c(OC)c2)cc1	8084274	UXDFDJKNQQNUPG-YBFXNURJSA-N	303.789	4.670	30	40	DJEB	
COc1ccc(/C=C/C(=O)c2oc3ccc(F)cc3c2C)cc1	4320767	ADFOXEOWTQCKTH-WEVVVXLNSA-N	310.324	4.785	30	40	DJEB	aggregator,biogenic
O=C(/N=C(\Nc1ccccc1)c1ccccc1)NC1CCCCC1	26504980	KHLDECFZHNVICM-UHFFFAOYSA-N	321.424	4.588	30	40	DJEB	
CCCCOc1ccc(C(=O)/C=C/Nc2cccc(C#N)c2)cc1	44843022	OXKKIKQFGFXAOP-VAWYXSNFSA-N	320.392	4.546	30	40	DJEB	
N#Cc1ccc2c(ccn2Cc2ccc(Cl)c(Cl)c2)c1	216945931	VTLKFSHGERXSCG-UHFFFAOYSA-N	301.176	4.868	30	40	DJEB	
O=C(c1ccc2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)F	575358702	OMVFXMLRTJRCHE-UHFFFAOYSA-N	324.195	4.855	30	40	DJEB	
COc1ccc(C(F)(F)F)cc1C(=O)/C=C/c1ccccc1	575361230	VMQPPOGHGABAGD-VQHVLOKHSA-N	306.283	4.610	30	40	DJEB	
N/C(=N/C1CCCC1)SC(c1ccccc1)c1ccccc1	7665034	YCWQCOJKBBTQRJ-UHFFFAOYSA-N	310.466	4.767	30	40	DJEB	
C=CCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1OC	409210523	KQMIAWLUGBXKGY-UDWIEESQSA-N	315.800	4.972	30	40	DJEB	
C=C1C[C@@H](OC(=O)c2cccnc2)C(C)(C)CC2=C(C)CC[C@H]12	519522	XKGBSRBIFVSIOI-SJLPKXTDSA-N	311.425	4.710	30	40	DJEB	biogenic
Oc1c2c3c(noc3c3ccccc13)C=C/C2=N\c1ccccc1	1240745	JTXLTFPULSVNSS-RCCKNPSSSA-N	312.328	4.834	30	40	DJEB	
O=C(c1ccccc1)[C@]1(c2ccccc2)O[C@@H]1c1ccccc1	1589756	WLBCXDDYEIKDGB-RTWAWAEBSA-N	300.357	4.536	30	40	DJEB	
CSc1ccc(/C=N/Nc2cc(C)nc3ccccc23)cc1	5007743	BACSEXGOAQZRBS-XDHOZWIPSA-N	307.422	4.711	30	40	DJEB	
Cc1cc(C#N)c(C)n1-c1ccc(-c2nc3ccccc3[nH]2)cc1	12533111	SIZNUSPTUNTOMP-UHFFFAOYSA-N	312.376	4.509	30	40	DJEB	
Cc1cc(N/N=C2/CCCc3ccccc32)nc2ccccc12	33042795	FJSJJGLCFFAROA-QOCHGBHMSA-N	301.393	4.696	30	40	DJEB	
O=C(/C=C/c1cccnc1)c1cccc(OCc2ccccc2)c1	84541282	OFVALDIYSUXRLG-VAWYXSNFSA-N	315.372	4.557	30	40	DJEB	
O=C(Nc1ccccc1Cl)O/N=C/c1ccccc1Cl	315484	RAANLPCWJVHKPH-RQZCQDPDSA-N	309.152	4.576	30	40	DJEB	
Cc1nc(SCc2ccc(Cl)cc2)c(C#N)c(C)c1C	2270802	XNWLPKKXEMNOQT-UHFFFAOYSA-N	302.830	4.824	30	40	DJEB	
C#CCSc1nc(Cc2cccc(Cl)c2)nc2ccccc12	4039940	IQCFQBZZCWLGDO-UHFFFAOYSA-N	324.836	4.599	30	40	DJEB	
CC(=O)c1cccc(/N=C\c2ccc(N3CCCC3)c(C)c2)c1	408845403	GQFYVPGBFHWWNZ-STZFKDTASA-N	306.409	4.548	30	40	DJEB	
CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC)cc2)cc1	28155	HNLBEOUOQMIQHF-YDWXAUTNSA-N	322.404	4.780	30	40	DJEB	
O=C1/C(=C/c2ccc(Br)s2)CCc2ccccc21	5128652	WYKMHHRRLCPPIW-PKNBQFBNSA-N	319.223	4.723	30	40	DJEB	
C=CCSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2	5260690	PVJAWXXKIHXUKY-UHFFFAOYSA-N	306.434	4.777	30	40	DJEB	
O/N=C1/CCC=CCC[C@H]1Sc1nc2ccccc2s1	100977141	FCWNNTCTCGAHLD-IBMVTQGUSA-N	304.440	4.717	30	40	DJEB	
N#C[C@@H]1c2ccccc2-c2ccccc2N1C(=O)c1ccccc1	4984129	WFDDVLVUEIUGCT-HXUWFJFHSA-N	310.356	4.579	30	40	DJEB	
C=C(C)Cn1c(/C=C/c2ccc(OC)cc2)nc2ccccc21	5235210	AGVXDKMXPMZQTQ-JLHYYAGUSA-N	304.393	4.791	30	40	DJEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12	5518785	QKIMIKVYSGPLAG-JLHYYAGUSA-N	303.317	4.644	30	40	DJEB	biogenic,in-vitro
C=CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)c(O)c1	13120067	ZGEZZTUQOXBICE-YBFXNURJSA-N	301.773	4.669	30	40	DJEB	
CC1(C)C[C@H]2C[C@](C)(CN2CC#C[C@@]2(C)CCCC(C)(C)O2)C1	13654254	KTCNDAUIRVPASO-DZFGPLHGSA-N	317.517	4.628	30	40	DJEB	
O=C1C(=C2SCCCS2)CCC/C1=C\c1ccccc1	51329710	BPEKXEVMXMQQNM-WYMLVPIESA-N	302.464	4.905	30	40	DJEB	
CCCCCCCCNC(=O)c1ccc(Br)cc1	2057785	GNCAUSBMKVKPGD-UHFFFAOYSA-N	312.251	4.539	30	40	DJEB	
Oc1ccccc1/C=N/Nc1cc(C(F)(F)F)ccc1Cl	4923538	PQSGXFCFYBOYKL-UFWORHAWSA-N	314.694	4.510	30	40	DJEB	
O=[N+]([O-])c1cccc(S/N=C/c2c(O)ccc3ccccc23)c1	104156567	CZKNPCSWNBMVTO-WOJGMQOQSA-N	324.361	4.580	30	40	DJEB	
C[C@@H](O)c1cccc(N/C=C/C(=O)c2cccc3ccccc23)c1	409181437	ACWMDRYEVJRPLS-RDRICISKSA-N	317.388	4.702	30	40	DJEB	
C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	4722071	VIOHBAKRYSSFFE-YQVBJQERSA-N	316.485	4.515	30	40	DJEB	biogenic,in-vitro
C=C(C)COc1cccc(C(=O)Nc2c(C)cccc2CC)c1	8570680	AYCXXQACOCFONK-UHFFFAOYSA-N	309.409	4.765	30	40	DJEB	
Cc1[nH]c(-c2ccccc2)nc1C(=O)/C=C/c1cc(F)ccc1F	84052238	SOBUHFSLSYHMTF-JXMROGBWSA-N	324.330	4.559	30	40	DJEB	
C=CCc1cc(C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC	408703427	RMWGYKKNWUZHCC-UHFFFAOYSA-N	315.800	4.638	30	40	DJEB	
Cc1cccc(-n2c(C)cc(/C=N\OCc3ccccc3)c2C)c1	408765941	RYNVXKTVUJQNJB-HMAPJEAMSA-N	318.420	4.953	30	40	DJEB	
Cc1ccc(/N=C/c2cc(Br)ccc2O)c(Cl)c1	44835884	OSTDRCMFFGKIJU-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
COc1ccccc1C(=O)/C=C/c1ccc(Cl)cc1Cl	71977150	ZYNADQODNADXOG-VQHVLOKHSA-N	307.176	4.898	30	40	DJEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1ccccc1OC(F)(F)F	95633916	JCVGDWUHVVMJDX-ZFWWWQNUSA-N	314.347	4.514	30	40	DJEB	
CC(=O)C1=CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1	245240791	STRCYECQHUNYRH-TWYNJABESA-N	314.469	4.724	30	40	DJEB	
COc1ccc(/N=C/c2cc(C)n(-c3ccc(C)cc3)c2C)cn1	408738967	QQWJGNWGYYUCNP-CIAFOILYSA-N	319.408	4.557	30	40	DJEB	
CCSc1nc(C2CC2)cc(-c2ccc(OC)cc2)c1C#N	567106	ZTZFDBUCWGAUET-UHFFFAOYSA-N	310.422	4.618	30	40	DJEB	
N#Cc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1Cl	2512721	DTQACYWSHGZFEE-UHFFFAOYSA-N	324.811	4.662	30	40	DJEB	
COc1ccc(NC(=O)c2ccccc2N=C2CCCCC2)cc1	5661625	FWJLIUFJABJQJM-UHFFFAOYSA-N	322.408	4.984	30	40	DJEB	
COc1cccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)c1	71977077	LDPUSSHOBJTJIQ-VMPITWQZSA-N	307.176	4.898	30	40	DJEB	
CCCCCCCCc1nnc(NC(=O)OCCCC)s1	103014146	CLRHOPHOIYJNBM-UHFFFAOYSA-N	313.467	4.790	30	40	DJEB	
COc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1	409179738	SEAYGJWLAZCBST-CMDGGOBGSA-N	322.191	4.811	30	40	DJEB	
C=C(C)COc1cccc(C(=O)Nc2cccc(Cl)c2C)c1	8570569	SLYAVVRXROZTSH-UHFFFAOYSA-N	315.800	4.856	30	40	DJEB	
N#Cc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1	48438703	XVLZXRWQCGFEQZ-UHFFFAOYSA-N	306.152	4.509	30	40	DJEB	
N#Cc1ccccc1CN1CCC[C@@H]1c1nc2ccccc2s1	58170496	YXEHVWAKYKWSLA-QGZVFWFLSA-N	319.433	4.505	30	40	DJEB	
Cc1ccsc1CN(Cc1cn2ccccc2c1C#N)C(C)C	58415796	XREBTIUYPHRWEE-UHFFFAOYSA-N	323.465	4.592	30	40	DJEB	
O=C(C(=Cc1ccccc1)C(=O)c1ccccc1)c1ccccc1	4404384	XWLSHEYUYYYBBQ-UHFFFAOYSA-N	312.368	4.836	30	40	DJEB	
C=C(C)Cn1c(/C=C/c2ccccc2OC)nc2ccccc21	4995327	NABHRSXDPPIKLD-OUKQBFOZSA-N	304.393	4.791	30	40	DJEB	
C/C(=N\Oc1ncnc2ccccc12)c1ccc(C(C)(C)C)cc1	5829781	MAUJHXDROUZELQ-OEAKJJBVSA-N	319.408	4.730	30	40	DJEB	
N#Cc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1	7741920	RWXVZTBFDATPLO-VMPITWQZSA-N	302.160	4.761	30	40	DJEB	
C#CCn1c([C@@H](CC)Oc2cccc(C)c2)nc2ccccc21	15831360	NRUSNCLEYXOJAM-LJQANCHMSA-N	304.393	4.508	30	40	DJEB	
CN(C)CC(C)(C)C(/C=C\c1ccccc1)=N/Nc1ccccc1	17194759	CWXTUMLAPDPTRN-KZURETKOSA-N	321.468	4.756	30	40	DJEB	
COc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1	46340	LQVRWNBDSRKVEF-RQZCQDPDSA-N	324.605	4.862	30	40	DJEB	
COc1ccccc1/N=C/c1c(O)ccc2oc3c(c12)CCCC3	90231	AKPLOXQBOMCQMI-CIAFOILYSA-N	321.376	4.776	30	40	DJEB	
N#Cc1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)[nH]c1=S	2549427	XDYSGVMKSRFHCD-UHFFFAOYSA-N	314.719	4.955	30	40	DJEB	
CCCCC(=O)Nc1cccc(/N=C/c2cc(C)ccc2O)c1	6396827	RAYZXFSNMFQZJR-DEDYPNTBSA-N	310.397	4.580	30	40	DJEB	
CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	13408489	STRCYECQHUNYRH-ZKHIMWLXSA-N	314.469	4.724	30	40	DJEB	biogenic
CCn1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c(C)n1	20215327	DNZGXNFGDNAFKQ-BUHFOSPRSA-N	316.404	4.775	30	40	DJEB	
Cc1ccc([C@@H](NCc2cccc(C#N)c2)c2ccccc2)cc1	25410059	APCOOVACWQNOEO-QFIPXVFZSA-N	312.416	4.746	30	40	DJEB	
O/N=C1/CCCCCC[C@H]1Sc1nc2ccccc2s1	100938978	QQUIGFRUMYQUPD-MTOJCTJASA-N	306.456	4.941	30	40	DJEB	
CCCCCCCCOc1ccc(Br)cc1CO	101756218	ADAWAAQDCMYAFW-UHFFFAOYSA-N	315.251	4.681	30	40	DJEB	
O=C1C(c2ccc(Br)cc2)=CCCc2ccccc21	226820367	KEYUEUQLWHCSRL-UHFFFAOYSA-N	313.194	4.662	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC/C(C)=C\C(=O)O	253389600	SLMFLTPPPXRYHP-LDGRXDDVSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
Cc1ccc(/N=C\c2cc(C)n(-c3ccccn3)c2C)c(C)c1	409232128	ODKRYLRVYHSJLG-XKZIYDEJSA-N	303.409	4.857	30	40	DJEB	
Cc1ccc(C(=C2C(=O)c3ccccc3C2=O)c2ccccc2)cc1	2250668	DWOURUBDUNWYEV-UHFFFAOYSA-N	324.379	4.876	30	40	DJEB	
C=CCOc1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1	12598908	NBPZGUPQILTCCQ-FMIVXFBMSA-N	304.345	4.894	30	40	DJEB	
N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=S)CCCC2	13471781	XEMCDIRBQQZVAN-UHFFFAOYSA-N	300.814	4.815	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N/CC23CC4C[C@H](CC[C@H](C4)C2)C3)cc1	13647401	IFUVBISNUDEFNV-GHWNFMSXSA-N	312.413	4.620	30	40	DJEB	
N#Cc1ccc(-c2ccc(Br)cc2C(F)(F)F)o1	57327456	MOTNBCNJUZRMFJ-UHFFFAOYSA-N	316.076	4.600	30	40	DJEB	
C/C(=C/C(=O)O)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@H]2CC[C@H]1C	67913393	WLZMZARRLMIMRW-TWTWOXENSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N(C1CCCCC1)C1CCCCC1	100971190	WGDYUICNESCZSZ-UFTHPSPDSA-N	304.478	4.583	30	40	DJEB	
CCCCCCCCCC[C@H]1NCCc2cc(O)c(O)cc21	100986622	XTGQKELRAHOJLG-QGZVFWFLSA-N	305.462	4.815	30	40	DJEB	
N#Cc1cc2c(nc1Oc1ccc(Cl)c(Cl)c1)CCCC2	25046880	RIKXJSHWXZHLMP-UHFFFAOYSA-N	319.191	4.931	30	40	DJEB	
CCCCCCCCCCCCCCOCCS(=O)(=O)O	104242223	MHGXMWYFJWQXGP-UHFFFAOYSA-N	322.511	4.592	30	40	DJEB	
CC[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O	242495602	GKWVJHHIDKWNKZ-VXAANUECSA-N	316.485	4.659	30	40	DJEB	
CCOc1ccc(C(=O)/C=C\c2c(F)cccc2Cl)cc1	408905418	ADUSEEYZYMDHMQ-KHPPLWFESA-N	304.748	4.774	30	40	DJEB	
N#Cc1c(C(F)(F)F)cc(-c2cccc(Cl)c2)nc1Cl	1389597	JXRGSEZMZQLIPO-UHFFFAOYSA-N	317.097	4.946	30	40	DJEB	
Cc1cc(C)c(O)c(/N=C/c2c(O)cc(C)c(Cl)c2C)c1	3032498	ZBFHEHLKSLVHBN-UFWORHAWSA-N	303.789	4.735	30	40	DJEB	
N#Cc1ccccc1OCc1ccc(-c2ccccc2C#N)cc1	22415014	BLKWZFLYYPKYQR-UHFFFAOYSA-N	310.356	4.676	30	40	DJEB	
CC(C)=C1C(=O)C[C@@]2(C)C[C@@H]3O[C@]3(C)CC/C=C(/C)CC[C@@H]12	38192932	WIQJIYQQVYRKPQ-IZCOMYNVSA-N	302.458	4.986	30	40	DJEB	
CC[C@@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccccc1	72238638	YFFFPJGOUUFKMT-HNNXBMFYSA-N	317.392	4.819	30	40	DJEB	
Cc1ccc(Nc2oc([C@@H]3C[C@H]3c3ccccc3)nc2C#N)cc1	96346046	GQYGDIQXQWUMAL-DLBZAZTESA-N	315.376	4.869	30	40	DJEB	
COc1ccc2c(c1)Cc1sc(/N=C\c3ccc(C)cc3)nc1-2	103583888	FZGMJZDHGIKTGD-JAIQZWGSSA-N	320.417	4.782	30	40	DJEB	
CCOc1ccc(-n2c(C)cc(/C=N/c3cccnc3)c2C)cc1	409188276	YEHSWQOZWQPPPH-LPYMAVHISA-N	319.408	4.638	30	40	DJEB	
CC(C)=CCOc1ccc2c(c1)O/C(=C\c1ccccc1C)C2=O	491122	ZGHIOIBISMGINE-NDENLUEZSA-N	320.388	4.956	30	40	DJEB	biogenic
COc1ccc(C(=O)/C=C(\C)Nc2cccc(Cl)c2)cc1	100245839	OBOGMYQSEJBGOJ-ZRDIBKRKSA-N	301.773	4.547	30	40	DJEB	
CCCCCCCNCc1cc(Br)ccc1OC	102568260	OXSNVZVLADVTNB-UHFFFAOYSA-N	314.267	4.518	30	40	DJEB	
C=CCSc1ccccc1C(=O)NCc1ccccc1Cl	219805639	LDURXXVSTKYZNV-UHFFFAOYSA-N	317.841	4.548	30	40	DJEB	
CC(C)n1cc(/C=N/OCc2ccccc2C#N)c2ccccc21	408597170	XXBYPVJUPKLLIK-WSDLNYQXSA-N	317.392	4.645	30	40	DJEB	
CCn1c(C)cc(/C=N/c2ccc(Br)c(C)c2)c1C	409075180	PIMBYRDRXWWKOL-VCHYOVAHSA-N	319.246	4.946	30	40	DJEB	
COc1ccc(Br)cc1/C=N/c1cccc(C)c1C	409202770	SBYARFCUHFGOJW-VCHYOVAHSA-N	318.214	4.825	30	40	DJEB	
Fc1ccc(COc2cccc(/C=N/Nc3ccccc3)c2)cc1	58822476	JCGNIIPNTWCECE-HYARGMPZSA-N	320.367	4.851	30	40	DJEB	
C=CCSc1ccccc1C(=O)NC1CCCCCCC1	219809390	JARIQKNCKFYXCG-UHFFFAOYSA-N	303.471	4.807	30	40	DJEB	
CN(C)c1ccc(-n2cccc2/C=N\c2ccc(Cl)cc2)cc1	408955667	YGAHENHWVNUFNI-STZFKDTASA-N	323.827	4.947	30	40	DJEB	
CC(C)(C)C1CCC2(CC1)[C@@H](C#N)[C@]2(C#N)C(=O)c1ccccc1	125936	KUARLEDXBILAQF-BWGXQHLSSA-N	320.436	4.755	30	40	DJEB	
CSc1cccc(/N=C/c2cc(Br)ccc2O)c1	5286792	PNHJWRFFNDHEJA-CXUHLZMHSA-N	322.227	4.627	30	40	DJEB	
COc1cccc(/N=C2/C=C(N3CCCCC3)CC(C)(C)C2)c1	5444554	UYQFXJKLVNWMLN-FXBPSFAMSA-N	312.457	4.958	30	40	DJEB	
CS/C(=N/C(=O)Nc1ccc(Cl)cc1)Nc1ccccc1	18058948	VAKIPDBRGKEEGR-UHFFFAOYSA-N	319.817	4.703	30	40	DJEB	
C[C@@H]1C(=NO)[C@H](C)[C@@H](c2ccccc2)N(N=O)[C@@H]1c1ccccc1	5850835	OKZJJNGCIWTGDK-FTUNRGFVSA-N	323.396	4.568	30	40	DJEB	
CCCCOc1ccc(NC(=O)O/N=C(\Cl)CCC)cc1	8445345	YPJYKRJSGOTMPE-JXAWBTAJSA-N	312.797	4.766	30	40	DJEB	
C=CCOc1ccc(NC(=O)c2ccccc2SCC)cc1	8478409	UOIUHKVCFRKWRL-UHFFFAOYSA-N	313.422	4.616	30	40	DJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2cccc([N+](=O)[O-])c2)C1	408563572	OHKXSQQIAUYWDU-FNDVETGQSA-N	316.401	4.696	30	40	DJEB	
N#Cc1cn(Cc2c(Cl)cccc2Cl)c2ccccc12	216946003	UKODKDUHIDMNLL-UHFFFAOYSA-N	301.176	4.868	30	40	DJEB	
Cc1cc(/C=N\c2ccccc2Cl)c(C)n1-c1ccccn1	409254393	XBLFVHWBYMQYFY-MTJSOVHGSA-N	309.800	4.893	30	40	DJEB	
O=C1/C(=C/c2cc([N+](=O)[O-])ccc2Cl)Sc2ccccc21	59954	OYOZOWYTDQWGIV-ZSOIEALJSA-N	317.753	4.578	30	40	DJEB	
Fc1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)cc1F	4920268	WHLFCIVKSAOQED-CNHKJKLMSA-N	301.123	4.718	30	40	DJEB	
N#Cc1ccccc1NC(=O)/C(=C\c1ccccc1)c1ccccc1	6227348	AHWPNDQVNSHSCO-HKWRFOASSA-N	324.383	4.738	30	40	DJEB	
CCCCCCN(CCC#N)c1cccc(Br)c1	95915526	HISSEXNBWZNJKS-UHFFFAOYSA-N	309.251	4.749	30	40	DJEB	
C=CCc1cc(/C=N/c2ccc(CC)cc2)cc(OCC)c1O	408856166	PMUAKCGJVRGARB-KGENOOAVSA-N	309.409	4.832	30	40	DJEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C	2049238301	DNZAUZMYWADSJC-YICFOJQDSA-N	300.486	4.784	30	40	DJEB	
CC1(C)CC(=O)C=C(N(Cc2ccccc2)c2ccccc2)C1	1019811	JGJWPKCFHNLLHY-UHFFFAOYSA-N	305.421	4.966	30	40	DJEB	
Cc1ccc(C(=O)/C=C\Nc2ccc(OC(F)(F)F)cc2)cc1	13467533	OQMVUVUYMKIJCX-KHPPLWFESA-N	321.298	4.702	30	40	DJEB	
Cc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N=C2	100420886	IQPJAHDQRHPYMH-CQSZACIVSA-N	302.377	4.524	30	40	DJEB	
CCOc1cccc(/N=C\c2ccc(N3CCCCC3)cc2)c1	408959721	DRKYTMXUYXIMRM-PGMHBOJBSA-N	308.425	4.826	30	40	DJEB	
Cc1ccc(Cl)cc1C(=O)C(F)(F)C(F)(F)C(F)(F)F	575357897	CFBVCEDZFMSCQT-UHFFFAOYSA-N	322.607	4.664	30	40	DJEB	
CCCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	2737167	FRPGQJULVOEADG-NSHDSACASA-N	304.459	4.509	30	40	DJEB	
CCN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1	21722490	FDCBBKITRZVKQS-IBGZPJMESA-N	324.449	4.748	30	40	DJEB	
N#Cc1c(Cl)nc2c(c1-c1ccccc1Cl)CCCC2	41516876	BXLMFMTUHKDYRG-UHFFFAOYSA-N	303.192	4.806	30	40	DJEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3C(=C)C[C@@]21CC	44963116	RPLCPCMSCLEKRS-GVUKCBQMSA-N	310.481	4.870	30	40	DJEB	
CCCCCCCCCC[C@H](Oc1ccc(O)cc1)C(=O)O	59608733	UOJDISRVTKZVEW-KRWDZBQOSA-N	308.418	4.755	30	40	DJEB	
Cc1n[nH]c(C)c1Sc1ccccc1/N=C\c1ccccc1O	100505560	ZEIKCGRXNLRLPI-ODLFYWEKSA-N	323.421	4.634	30	40	DJEB	
CCCCCn1c(C#N)cc(N)c1Oc1cccc(Cl)c1	225881683	PZXYVFFKIASPLD-UHFFFAOYSA-N	303.793	4.578	30	40	DJEB	
CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O	18021836	KZAPVZIQILABNM-RBZFPXEDSA-N	316.441	4.529	30	40	DJEB	biogenic,in-vitro
C/C(=C/C(=O)O)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@@H]2CC[C@@H]1C	67913392	WLZMZARRLMIMRW-CIMNEUPZSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
CC(C)c1ccc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc1	408982759	YYIYMYGHBZFYMY-UHFFFAOYSA-N	313.404	4.993	30	40	DJEB	
C=CCc1cc(C(=O)Nc2c(CC)cccc2CC)ccc1OC	14401341	XKVHXTJKEZKYAD-UHFFFAOYSA-N	323.436	4.801	30	40	DJEB	
Oc1ccc(Cl)cc1/C=N\c1cccc(OC(F)(F)F)c1	40477020	YSNBQDSCQYTXHN-UWVJOHFNSA-N	315.678	4.695	30	40	DJEB	
N#Cc1nc(-c2ccccc2Cl)oc1NC1CCCCC1	536156	ILZHPAIMBKBAQX-UHFFFAOYSA-N	301.777	4.611	30	40	DJEB	
C=CCNCc1c(OCc2ccccc2F)ccc2ccccc12	6855842	NLJWDROOSJDMRF-UHFFFAOYSA-N	321.395	4.834	30	40	DJEB	
C=C1CC[C@H]2[C@](C)(C=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO	31155256	FSLWKIHHQUNBQK-CHDXTAOESA-N	304.474	4.683	30	40	DJEB	biogenic,in-vitro
CC1=Nc2ccccc2/C1=N\Nc1ccc(C(F)(F)F)cc1	102585947	OJPJEVSDRGWZNB-JCMHNJIXSA-N	303.287	4.628	30	40	DJEB	
Cc1ccc2cc(CNc3ccc(C#N)cc3)c(Cl)nc2c1	8705121	XBLUOUDNSQYVSK-UHFFFAOYSA-N	307.784	4.680	30	40	DJEB	
CCCCN(CCC#N)c1ccc(Br)cc1Cl	95915834	GIENEONMIWGEMM-UHFFFAOYSA-N	315.642	4.623	30	40	DJEB	
Cc1ccsc1/C=C/C(=O)c1ccc(Br)cc1	5869340	DQCHCMXSYQKKMY-VOTSOKGWSA-N	307.212	4.715	30	40	DJEB	
FC(F)(F)c1ccc(N/C(S)=N\C2CCCCC2)cc1	13684927	FJGGQZQKALQUTM-UHFFFAOYSA-N	302.365	4.736	30	40	DJEB	
C(#CCN1CCCCC1)C=C(c1ccccc1)c1ccccc1	20792659	UWIQUOBJCCWXOD-UHFFFAOYSA-N	301.433	4.608	30	40	DJEB	
C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1ccccc1O	101392665	NNMQXNDJZMGTAY-DEDYPNTBSA-N	323.421	4.660	30	40	DJEB	
N#Cc1cccc(C(=O)Nc2ccccc2Nc2ccccc2)c1	8156213	JPBZYXURJGWHFD-UHFFFAOYSA-N	313.360	4.554	30	40	DJEB	
O=C1/C(=C\c2ccc(OC(F)F)cc2)CCc2ccccc21	96766563	ACOUZXYPJJRNQU-KAMYIIQDSA-N	300.304	4.501	30	40	DJEB	
C[C@H]1CC(C)(C)N(C)c2ccc(/C=N/Nc3ccccc3)cc21	208204455	VNCZCGHWLWWFFS-HBBMIWKISA-N	307.441	4.855	30	40	DJEB	
C=CCc1cc(/C=N\c2ccc(Cl)cc2)cc(OCC)c1O	408854120	YDZVENAMBPVBKI-NDENLUEZSA-N	315.800	4.923	30	40	DJEB	
O=C(/C=C/c1cc(F)cc(F)c1)/C=C/c1cc(F)cc(F)c1	16383404	ONIXBRSPDYMROH-ZPUQHVIOSA-N	306.258	4.539	30	40	DJEB	
Cc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1	71977179	NUEMWYKSHQXLAD-JXMROGBWSA-N	301.183	4.654	30	40	DJEB	
N#C[C@@H](C(=O)c1coc2ccccc12)c1nc2ccccc2s1	89866679	FEHFJRUNFDEQJI-LBPRGKRZSA-N	318.357	4.533	30	40	DJEB	
FC(F)(F)c1ccccc1N/N=C1/CCCc2ccccc21	103732254	RSHJACMPTCYJGY-QNGOZBTKSA-N	304.315	4.858	30	40	DJEB	
N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1Cl	3611795	NQPUYEACYVPIPO-UHFFFAOYSA-N	309.108	4.566	30	40	DJEB	
Clc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1	9195735	LPAHZMBAMJYJKA-QGMBQPNBSA-N	313.615	4.771	30	40	DJEB	
CCCCCCCN/C=C1/Sc2ccc(OCC)cc2C1=O	100066133	BQDLXCHJJOQCDY-GHRIWEEISA-N	319.470	4.775	30	40	DJEB	
O=C(c1ccccc1)[C@@]1(c2ccccc2)O[C@H]1c1ccccc1	1589757	WLBCXDDYEIKDGB-LEWJYISDSA-N	300.357	4.536	30	40	DJEB	
O=C(/C=C/OC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1	2573737	IGHNONWIOJLLON-CMDGGOBGSA-N	321.159	4.547	30	40	DJEB	
CCc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1	6319552	KVBFGSJOVFIJFQ-CIAFOILYSA-N	309.800	4.897	30	40	DJEB	
CCCC1=C(O)C(=O)C2=C(CC[C@H]3[C@@H](C)[C@@H](C)CC[C@]23C)C1=O	68601707	ZIONNYKQNXGAGY-CFOBNSSQSA-N	316.441	4.529	30	40	DJEB	
Oc1ccccc1/C=N\c1ccc(/N=C/c2ccccc2O)cc1	103610575	CJTQTLHLELHKEM-VOKWCDJLSA-N	316.360	4.599	30	40	DJEB	
C/C(C[C@@H]1CC2=C(CC1(C)C)C(C)(C)CCC2)=N\N=C(/N)S	8670718	AAODAXBGVQWVMB-MQMKENTISA-N	321.534	4.940	30	40	DJEB	
C=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@@H]1C(=O)O	82133032	WZYZDHVPSZCEEP-IAGOWNOFSA-N	324.461	4.870	30	40	DJEB	
COc1cc(C)c(/C=N/c2ccc(C)c(Cl)c2)cc1OC	408547978	BGYXXKMIAIZZRR-VXLYETTFSA-N	303.789	4.725	30	40	DJEB	
O=C(O)c1cccc(-n2cccc2/C=N/c2cccc(Cl)c2)c1	409102940	UTSVRMWBMAJPGO-UDWIEESQSA-N	324.767	4.580	30	40	DJEB	
CC(C)=CC(=O)c1ccc(COc2cc(F)ccc2F)cc1	575358404	SHDUTSPFJKMSJH-UHFFFAOYSA-N	302.320	4.693	30	40	DJEB	
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3875971	RWBRUCCWZPSBFC-RXRZZTMXSA-N	316.485	4.515	30	40	DJEB	biogenic,in-vitro
COc1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1Cl	1093821	TXHQZZVWKKDKOH-DEDYPNTBSA-N	314.816	4.699	30	40	DJEB	
O=C1C(=C2Nc3ccccc3N2)CCC/C1=C\c1ccccc1	103461276	BWCYGHYONSRYFD-FYWRMAATSA-N	302.377	4.572	30	40	DJEB	
C[C@@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	118924638	VIOHBAKRYSSFFE-MCJRFYRHSA-N	316.485	4.515	30	40	DJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2cc(C)ccc2O)C1	408564181	VWBZQEBIRJHRDA-ZQHYZAEZSA-N	301.430	4.802	30	40	DJEB	
Cc1sc(/N=C/c2ccc(N(C)C)cc2)nc1-c1ccccc1	3176935	FAMZNZWJHFSBEB-DEDYPNTBSA-N	321.449	4.935	30	40	DJEB	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl	5516850	UGSHJEOFYAWMTB-MFOYZWKCSA-N	324.167	4.738	30	40	DJEB	
C(=N/C1=N[C@@H](c2ccco2)[C@@H](c2ccco2)S1)\c1ccccc1	59461320	PXKZKEXEVVMXLA-LJNFXEMMSA-N	322.389	4.877	30	40	DJEB	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3C)s1	95117790	GMKOTBYJRHXADL-CHWSQXEVSA-N	324.449	4.683	30	40	DJEB	
Cc1ccc(NC(=O)Nc2ccccc2SCCC#N)cc1	95953680	BXNQFBFTKDQDQA-UHFFFAOYSA-N	311.410	4.645	30	40	DJEB	
CC1=Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(F)cc1)C2	100128229	WBMMDRDZBNGXJA-AWEZNQCLSA-N	320.367	4.744	30	40	DJEB	
C=CCc1cc(NCCCc2ccccc2)c([N+](=O)[O-])cc1C	165383283	IIEFKWVUWRJDSP-UHFFFAOYSA-N	310.397	4.676	30	40	DJEB	
CCCOc1ccc(N/C=C/C(=O)c2ccc(CC)cc2)cc1	409087008	IIKYSXBVFCCJAF-BUHFOSPRSA-N	309.409	4.846	30	40	DJEB	
Oc1ccc(/N=C/c2cccc(OCc3ccccc3)c2)cc1	65258	QCMBGPPSJQHENL-KGENOOAVSA-N	303.361	4.722	30	40	DJEB	
Cc1ccc(Cl)c(NC2=CC(=O)C[C@H](c3ccco3)C2)c1	302823	INVJFMYWBYEUOY-GFCCVEGCSA-N	301.773	4.684	30	40	DJEB	
CCOc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1	4365271	OXGHQTGAVLVVJC-XDHOZWIPSA-N	323.421	4.655	30	40	DJEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1cccc2ccccc12	4864176	IFBXHQHAESOFFG-LPYMAVHISA-N	300.365	4.552	30	40	DJEB	
C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@@H]21	34962060	IVFYLRMMHVYGJH-GDOJDBDTSA-N	316.485	4.515	30	40	DJEB	
COc1cc(N2CCCCC2)ccc1/C=N\c1cccc(C)c1	409220656	CUYVVWUZLCBUGU-QNGOZBTKSA-N	308.425	4.745	30	40	DJEB	
O/N=C(\c1ccccc1)c1ccc2c(Cl)ccc3c2c1CC3	8628522	ZJPGOPIPZUIRGU-XUTLUUPISA-N	307.780	4.818	30	40	DJEB	
N#Cc1c(NC2CCCCC2)nc(-c2ccco2)c2c1CCCC2	20827858	ZCYCPDHZZIWTFI-UHFFFAOYSA-N	321.424	4.837	30	40	DJEB	aggregator
Cc1sc(/N=C/c2c(O)ccc3ccccc23)c(C#N)c1C	96286683	WBTWXECRXXPAOE-KEBDBYFISA-N	306.390	4.846	30	40	DJEB	
COc1ccc([C@@H]2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)cc1	725325956	LWIUEUNBRMHMGO-CQSZACIVSA-N	314.234	4.521	30	40	DJEB	
CCc1ccc(Cl)c(CC)c1NC(=O)c1cccc(C#N)c1	7058407	WEKKUZZLWBILRX-UHFFFAOYSA-N	312.800	4.589	30	40	DJEB	
Cc1ccccc1N/N=C/c1c(Cl)ncn1-c1ccccc1C	36390466	BFXRZBLFVCNJRJ-SRZZPIQSSA-N	324.815	4.589	30	40	DJEB	
CC/C(=C/C(=O)c1ccncc1)Nc1cc(Cl)ccc1C	408751535	VAAQLYMKEJUKLI-PTNGSMBKSA-N	300.789	4.632	30	40	DJEB	
C=C(C)COc1cccc(C(=O)Nc2c(C)cc(C)cc2C)c1	8570577	CHYTZOCKXGVEES-UHFFFAOYSA-N	309.409	4.819	30	40	DJEB	
C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12	19691570	PNQKGQJZPWPRDM-DZKIICNBSA-N	320.274	4.942	30	40	DJEB	
CCCCc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1CCC	19832280	LHYPMXNCVIKWCS-UHFFFAOYSA-N	323.440	4.506	30	40	DJEB	
Cc1cc(Br)cc(C)c1C(=O)/C=C/c1ccccc1	575362452	NDNCQMOPBVCAIQ-CMDGGOBGSA-N	315.210	4.962	30	40	DJEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cc(Cl)ccc1OC)C2	4867057	SODWNTMVABSRPI-SGTLLEGYSA-N	319.832	4.670	30	40	DJEB	
C/C=C\C(=O)Oc1ccccc1/C=C\C(=O)CCCCCC	17127566	BZHUPZHDWXVKBD-LEBVXGAISA-N	300.398	4.721	30	40	DJEB	
CC(C)c1ccc(N/C(S)=N\N2[C@@H](C)CCC[C@H]2C)cc1	18128021	BUTKNTYVLIJWGY-OKILXGFUSA-N	305.491	4.686	30	40	DJEB	
Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccccc3C)S2)c1	18265332	FGUYKTVSEBYBEG-BOPFTXTBSA-N	322.433	4.503	30	40	DJEB	
CN(C)CC(C)(C)C(/C=C\c1ccccc1)=N\Nc1ccccc1	31829807	CWXTUMLAPDPTRN-KPZWNYGJSA-N	321.468	4.756	30	40	DJEB	
COc1ccc(Cl)cc1/N=C/c1cccn1-c1ccccc1	59250195	JASVSSGDINOFKJ-DEDYPNTBSA-N	310.784	4.890	30	40	DJEB	
C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]12	118931156	QLPXACPMYLBLST-RJRWKZCGSA-N	316.485	4.515	30	40	DJEB	
Cc1ccc2nc(N/N=C/c3ccc(Cl)cc3)sc2c1	226096182	HCPBZHPMLYOVQN-RQZCQDPDSA-N	301.802	4.704	30	40	DJEB	
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC[C@@H]2CC)c1	3216434	QIQKTLDIGVEROS-SFHVURJKSA-N	314.473	4.929	30	40	DJEB	
CCn1c(N/N=C(/C)c2cc(C)ccc2C)nc2ccccc21	408692954	ZGJYULJXVWYICQ-QNGOZBTKSA-N	306.413	4.509	30	40	DJEB	
COc1ccc(-n2cccc2/C=N/c2cccc(Cl)c2)cc1	408953930	QRMMDKZRIZHLKU-DEDYPNTBSA-N	310.784	4.890	30	40	DJEB	
CC1=Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(C)s1)C2	95117786	KJMVUXXKIGSGQK-CYBMUJFWSA-N	322.433	4.975	30	40	DJEB	
CCCC(=O)Nc1ccc(/N=C/c2c[nH]c3ccccc23)cc1	100384305	ZYHRYUBXNFMXML-UDWIEESQSA-N	305.381	4.657	30	40	DJEB	
COc1ccc(/N=C\c2cccn2-c2ccc(Cl)cc2)cc1	408857904	PUFWEYVUQFWUJS-MOSHPQCFSA-N	310.784	4.890	30	40	DJEB	
O=C(/C=C/c1ccccc1)N=C(c1ccccc1)c1ccccc1	3227486	GKARQRBTUGXFMH-WUKNDPDISA-N	311.384	4.764	30	40	DJEB	
CCOc1cc(/C=N/c2cccc(Cl)c2C)ccc1OC	6960453	VBIGZKUMCJZFOL-YBFXNURJSA-N	303.789	4.806	30	40	DJEB	
CCc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1	23997146	KTBVDZSOWZSKLO-XDHOZWIPSA-N	307.422	4.819	30	40	DJEB	
N#Cc1cccc(/N=C/c2ccc(OCc3ccccc3)cc2)c1	297933	OQEZQRJTZIPXCX-HZHRSRAPSA-N	312.372	4.888	30	40	DJEB	
CC[C@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])cc(C)c1O	38179982	UTKYKIJOXJYCMV-MKFNJMOCSA-N	312.369	4.873	30	40	DJEB	
C[C@]1(c2ccc(C#N)cc2)Nc2ccc(Cl)cc2[C@H]2OCC[C@@H]21	4726110	BCQBKFAFNVIXKK-QXAKKESOSA-N	324.811	4.630	30	40	DJEB	
CCOc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1OC	6958091	ZFAYZUFPMNPJRN-YBFXNURJSA-N	303.789	4.806	30	40	DJEB	
C=C(C)COc1ccc2c(c1)O/C(=C\c1ccc(CC)cc1)C2=O	12859899	BIFVXGZDAHPEGI-JAIQZWGSSA-N	320.388	4.820	30	40	DJEB	biogenic
CCC[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	100438674	UWBQKEUMMHOFLM-MKBUDFMRSA-N	308.425	4.709	30	40	DJEB	
C=CCn1c(SCc2ccccc2Cl)nnc1C(C)C	13325740	IVEGJRLKBYQTCC-UHFFFAOYSA-N	307.850	4.533	30	40	DJEB	
C#CC[C@H](NCc1ccc2cc(OC)ccc2c1)c1ccccc1	89467154	QNXZGGKOQCCADP-QFIPXVFZSA-N	315.416	4.703	30	40	DJEB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1cc3ccccc3o1)C2	100934247	PNRLHEDQDUTSJZ-MLNVVSDNSA-N	311.381	4.792	30	40	DJEB	
C=C[C@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]21C	2558143	SGKBPTZDIUXCMW-LWCVALJOSA-N	304.474	4.681	30	40	DJEB	biogenic,in-vitro
N#Cc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1	3404143	DQSOFTRLTJDCDL-UHFFFAOYSA-N	314.344	4.603	30	40	DJEB	
N#Cc1cc(Br)ccc1OCc1ccc(Cl)cc1	11994438	CROGNOMAMBULIX-UHFFFAOYSA-N	322.589	4.553	30	40	DJEB	
CCCCCCCNCc1cc(Cl)c(OCC)c(OC)c1	102566594	LIZKOKBKBFEVJJ-UHFFFAOYSA-N	313.869	4.807	30	40	DJEB	
O=C(/C=C/OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	174212	SUVAXDPTXGBXRL-MDZDMXLPSA-N	321.159	4.547	30	40	DJEB	
CC[C@H](C)c1ccccc1/N=C/c1cc(C)cc([N+](=O)[O-])c1O	5908039	IBHHPLUVLCUOMN-MDBUFAAASA-N	312.369	4.873	30	40	DJEB	
FC(F)(F)c1ccccc1/C=N/Nc1nc2ccccc2s1	6222259	POSIHCSCLCOONB-DJKKODMXSA-N	321.327	4.761	30	40	DJEB	
C=C(C)COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O	12662644	QNRMMGXDVXUVAB-CAMSTOTOSA-N	318.372	4.814	30	40	DJEB	biogenic
C=C(C)C[C@H]1Cc2c(Br)cccc2[C@H](CC(=C)C)N1	21486991	GAPYTIFLTNNPAB-GUYCJALGSA-N	320.274	4.937	30	40	DJEB	
Cc1snc(SCc2c(Cl)cccc2Cl)c1C#N	3015825	FAKJCKGHGDTJMS-UHFFFAOYSA-N	315.250	4.922	30	40	DJEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(OC(C)(C)C)cc1	95631430	YPDBGPQTKMJKJA-MJGOQNOKSA-N	302.458	4.793	30	40	DJEB	
C[C@@H]1CCc2nc(Cl)c(C#N)c(-c3cccc(F)c3)c2C1	96511111	OOKLBFKCPGKPTD-SNVBAGLBSA-N	300.764	4.538	30	40	DJEB	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCO	253390487	ZORMCMFEBIUIRM-AUCSYDQHSA-N	308.506	4.555	30	40	DJEB	biogenic,in-vitro
CN(Cc1ccccc1)c1oc(-c2cccc(Cl)c2)nc1C#N	16779462	ZVLJFHRKCJTFLT-UHFFFAOYSA-N	323.783	4.503	30	40	DJEB	
CCCCCCCc1ccc(I)cc1	100011055	NHXKOPSTJPLWPK-UHFFFAOYSA-N	302.199	4.804	30	40	DJEB	
CCCCn1c(C#N)cc(N)c1Oc1cc(C(C)C)ccc1C	225886699	MQMCKZLTUKENRY-UHFFFAOYSA-N	311.429	4.966	30	40	DJEB	
Cc1ccc(C)c(/N=C\c2cc(C)n(-c3ccccn3)c2C)c1	409242780	TTWAHEGBIDSBPV-XKZIYDEJSA-N	303.409	4.857	30	40	DJEB	
Cc1cc(/N=C/c2cc(F)c(N3CCCC3)cc2C)ccc1F	6545953	OAFSOPACNVTFEZ-WSDLNYQXSA-N	314.379	4.932	30	40	DJEB	
O=C(/C=C/c1cccc(Br)c1)c1ccc(F)c(F)c1	6949154	JZJGFZXNAXZIPP-QPJJXVBHSA-N	323.136	4.623	30	40	DJEB	
Cc1cc(/N=C/c2ccc(N3CCCC3)c(F)c2)ccc1F	409066324	BSUXKFORGSNZHE-CIAFOILYSA-N	300.352	4.624	30	40	DJEB	
C#CCOc1ccc(Cl)cc1CNc1ccccc1Cl	2140512	CMSNAUJUOYSWHU-UHFFFAOYSA-N	306.192	4.618	30	40	DJEB	
Clc1ccc(N/N=C/c2cc3ccccc3nc2Cl)cc1	5781604	FROIPBFNKXPPFA-VXLYETTFSA-N	316.191	4.988	30	40	DJEB	
COc1ccc2cc(C(=O)/C=C/c3ccccc3OC)ccc2c1	6897861	GLOQWBOAQSMSKV-ZRDIBKRKSA-N	318.372	4.753	30	40	DJEB	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc2c(c1)CCO2	32888153	CBLFKSRNOHRLRK-GORDUTHDSA-N	319.187	4.824	30	40	DJEB	
CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]12C)[C@@]1(C)CCC(=O)C=C1[C@@H]3C	100490754	NNJAFVSACXMXSE-WPCJYRINSA-N	314.469	4.579	30	40	DJEB	
Cc1ccc(C)c(/N=C\c2cccn2-c2ccc(N(C)C)cc2)c1	408950913	GTMIGCXKFSCPIZ-JCMHNJIXSA-N	317.436	4.911	30	40	DJEB	
O=[N+]([O-])c1ccc(F)c(/N=C/c2cccc(Cl)c2Cl)c1	95478	QEVZHGZMQNFGIM-REZTVBANSA-N	313.115	4.791	30	40	DJEB	
CCCCNc1cc(CCC)c(C#N)c2nc3ccccc3n12	5158127	WKOYMXDXFYCBLF-UHFFFAOYSA-N	306.413	4.524	30	40	DJEB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=S)Nc2ccc(C)cc2)C1	8684255	JADJHGIDYHYEFB-XZOUCZQKSA-N	313.470	4.570	30	40	DJEB	
COc1cc(/C=C2/CCc3ccccc3C2=O)ccc1OC(C)C	33687763	BXKKUXMYVLLPEL-ATVHPVEESA-N	322.404	4.695	30	40	DJEB	
C=CCOc1c(/C=C2/Sc3ccccc3C2=O)cccc1OC	408526206	AACKRNNIVVHWLY-SFQUDFHCSA-N	324.401	4.590	30	40	DJEB	
C=CCSc1nnc(-c2ccccc2)n1-c1ccc(CC)cc1	409104072	DFYZERDIAVXIED-UHFFFAOYSA-N	321.449	4.775	30	40	DJEB	
CC(C)(C)OC(=O)[C@@H](c1ccccc1)[C@H](CC#N)c1ccccc1	5383684	QHZPTQSEPTUZJS-MOPGFXCFSA-N	321.420	4.809	30	40	DJEB	
CCCOc1ccc(Cl)cc1/C=N/c1ccc(OC)cc1	6941610	QVVPFQCEDBXZNC-XDHOZWIPSA-N	303.789	4.888	30	40	DJEB	
COc1ccc2cc(/C=C/C(=O)c3ccc(C#N)cc3)ccc2c1	8488062	PLQYBUZTIZTHNX-VZUCSPMQSA-N	313.356	4.616	30	40	DJEB	
N#Cc1cc([N+](=O)[O-])ccc1Nc1cc(Cl)cc(Cl)c1	8731119	YVYFYNKPPHKGSV-UHFFFAOYSA-N	308.124	4.517	30	40	DJEB	
N#Cc1ccc(CN(Cc2c(F)cccc2Cl)C2CC2)cc1	57627642	GEYGDARXQDQCAJ-UHFFFAOYSA-N	314.791	4.515	30	40	DJEB	
CN1/C(=C/C=C2/Cc3ccccc3C2=O)C(C)(C)c2ccccc21	83311770	RMZNRQVMHQVFHH-WGVPTNTPSA-N	315.416	4.663	30	40	DJEB	
N#CCSc1nc(-c2ccccc2)nc2ccc(Cl)cc12	4018902	WSMBOSPHXBUEQV-UHFFFAOYSA-N	311.797	4.566	30	40	DJEB	
CCN1CCC(=NNc2c(Cl)cc(Cl)cc2Cl)CC1	5417597	GVTYCUAIHXMTKU-UHFFFAOYSA-N	320.651	4.530	30	40	DJEB	
CCc1ccc(/N=C/c2ccc(OC)c(Br)c2)cc1	8084598	JHNYCINNPGATQC-WOJGMQOQSA-N	318.214	4.771	30	40	DJEB	
O=C(/C=C/Nc1ccccc1F)c1ccc(Cl)cc1Cl	33788695	ZECAVTQTHFXJSO-BQYQJAHWSA-N	310.155	4.941	30	40	DJEB	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]32C)O1	136031414	JJZSRKRSWWPWCJ-PCMNTEJDSA-N	306.490	4.714	30	40	DJEB	biogenic,in-vitro
Cc1ccc(-n2c(C)cc(/C=N\c3cccnc3)c2C)cc1C	408743303	ZTNOTZHHUSQJHZ-UUYOSTAYSA-N	303.409	4.857	30	40	DJEB	
Cc1cccc(/N=C\c2cccn2-c2ccc(N(C)C)cc2)c1	408954604	TZFNSVILWDYEOH-QNGOZBTKSA-N	303.409	4.602	30	40	DJEB	
CC(C)CC(=O)Nc1cccc(/C=C/C(=O)c2ccccc2)c1	5522231	CAAHKHRGWWZUOE-VAWYXSNFSA-N	307.393	4.567	30	40	DJEB	
COc1ccccc1/C=C/C=N/Nc1ncc(Cl)cc1Cl	8342017	GZWXFSARYPEAJS-LKIKGXGASA-N	322.195	4.508	30	40	DJEB	
Oc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1	46332	KALMVNIAVMARAG-LZYBPNLTSA-N	310.578	4.559	30	40	DJEB	
Cc1ccc(/N=C(\N)C(c2ccccc2)c2ccccc2)cc1	6522407	YGINBZOVBWUPNW-UHFFFAOYSA-N	300.405	4.816	30	40	DJEB	
CCCCCCCCOc1c(Cl)cc(CO)cc1OC	59055097	SZCCXUCANQGDSC-UHFFFAOYSA-N	300.826	4.580	30	40	DJEB	
CCOc1ccccc1/N=C\c1ccc(N2CCCCC2)cc1	408960220	JUBHYTCMMGOMGO-PGMHBOJBSA-N	308.425	4.826	30	40	DJEB	
Oc1ccc2ccccc2c1/C=N/c1nc2c(O)cccc2s1	138939	DTEBBJIEEYVVNJ-VXLYETTFSA-N	320.373	4.611	30	40	DJEB	
C[C@@]12CCCC[C@@H]1C[C@](O)(C#Cc1ccccc1Cl)CC2	3844272	LTOVIKQQHXWDIZ-NEWSRXKRSA-N	302.845	4.803	30	40	DJEB	
FC(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)F	103531427	YWSYXYXSEWRSMA-OWOJBTEDSA-N	314.069	4.573	30	40	DJEB	
C=C[C@H](C)[C@H](CC)CC[C@H](O)c1ccnc2ccc(OC)cc12	584578847	WDFZEMKHSIBHFV-MDOVXXIYSA-N	313.441	4.905	30	40	DJEB	
C[C@H](Oc1cccc2ccccc12)/C(O)=N/C1(C#N)CCCCC1	3408259	NGTIGTRUTYMIEM-HNNXBMFYSA-N	322.408	4.790	30	40	DJEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cccc(Cl)c1C)C2	4811244	YLZFRSPISYLKDS-UGSOOPFHSA-N	303.833	4.969	30	40	DJEB	
COc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1	5003207	FJNIAIVYPSEOQN-LTGZKZEYSA-N	302.377	4.867	30	40	DJEB	
O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)OCO2	5129119	QWMFJYQCKHFNQV-GQCTYLIASA-N	321.159	4.618	30	40	DJEB	
O=C(/C=C/c1cccc(Br)c1)c1ccccc1Cl	6889446	ZHMQFOOIZFJMPM-CMDGGOBGSA-N	321.601	4.999	30	40	DJEB	
CO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3C[C@@H]3O[C@@]32C1	122625471	TZWWSSIPDKXTCH-NQVQJYAZSA-N	304.474	4.566	30	40	DJEB	
Cc1cccc(/N=C/c2cc(Br)cc(Cl)c2O)c1	13126885	YLCMSTCJJFKXLY-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
Cc1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(F)cc2)cc1	32597679	SVHTUWWRFFIZKW-GDNBJRDFSA-N	312.369	4.662	30	40	DJEB	
CN1/C(=C/C=C2\Cc3ccccc3C2=O)C(C)(C)c2ccccc21	36294013	RMZNRQVMHQVFHH-GEEUODSKSA-N	315.416	4.663	30	40	DJEB	biogenic
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3C)s1	95117789	GMKOTBYJRHXADL-STQMWFEESA-N	324.449	4.683	30	40	DJEB	
COc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl	409176157	IXYBYHOQGLSXEM-CMDGGOBGSA-N	322.191	4.811	30	40	DJEB	
Cc1ccc(C)c(OCCn2c(C)c(C#N)c3ccccc32)c1	555451	BGJWDEQNAVLETD-UHFFFAOYSA-N	304.393	4.517	30	40	DJEB	
C=C(C)Cn1c(SCCOc2ccccc2)nc2ccccc21	11667285	WIBAVJXPSMPZRT-UHFFFAOYSA-N	324.449	4.784	30	40	DJEB	
N#Cc1cccc(CN(C2CC2)[C@H]2CCCc3ccccc32)c1	95373515	VSOQCOJKVKGNSJ-NRFANRHFSA-N	302.421	4.600	30	40	DJEB	
C#CCn1c(C)c(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21	408692217	HHZYOTTVWLFXHR-BUHFOSPRSA-N	313.400	4.787	30	40	DJEB	
COc1cccc(/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)c1	408738377	WCXTYAFRTSTWQG-LPYMAVHISA-N	322.383	4.992	30	40	DJEB	
COc1ccc(/C=N/c2cccc(C)c2C)cc1Br	409213441	VGQMXCLOZGDZJF-VCHYOVAHSA-N	318.214	4.825	30	40	DJEB	
C=C1CCC(NC(=O)c2ccc(-c3cccc(OC)c3)cc2)CC1	670440784	YAPNWAIMGCIYRM-UHFFFAOYSA-N	321.420	4.591	30	40	DJEB	
CCCCCCCCNC(=O)c1ccc2nc(C)sc2c1	108923393	FJLOXJBYVXFGBZ-UHFFFAOYSA-N	304.459	4.695	30	40	DJEB	
CC(=O)c1cccc(/N=C/c2ccc(N3CCCCC3)cc2)c1	408959618	CAZFZXSQTWLIRF-RCCKNPSSSA-N	306.409	4.630	30	40	DJEB	
C=CCOc1c(CC=C)cc(CNc2ccc(C)cc2)cc1OC	409109705	JNNVDJBJLWYVJZ-UHFFFAOYSA-N	323.436	4.909	30	40	DJEB	
C=CCc1cc(CNc2ccc(C)cc2)cc(OC)c1OCC	409118857	QGNDKAAPVZXELM-UHFFFAOYSA-N	311.425	4.743	30	40	DJEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@@H]4[C@H]3C(=C)C[C@@]21CC	575399426	RSMGIILCLKIXNG-JASYKLOUSA-N	310.481	4.726	30	40	DJEB	in-vitro
CCCCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	2267457	DJEOMLCUFKIJKE-GFCCVEGCSA-N	318.486	4.899	30	40	DJEB	
Cc1cc(/C=N/c2ccc3ccccc3c2)c(O)c([N+](=O)[O-])c1	3148071	RJULDGRNKQSOJH-YBFXNURJSA-N	306.321	4.513	30	40	DJEB	
C=C(C)Cn1c(/C=C/c2ccc(N(C)C)cc2)nc2ccccc21	4869621	IHQTUDDYLOKZOA-SDNWHVSQSA-N	317.436	4.849	30	40	DJEB	
Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1ccc(C#N)cc1	5937198	IFCQDJXHVCMLPZ-UHFFFAOYSA-N	321.420	4.830	30	40	DJEB	
Cc1ccc([C@@H](O)[C@@H](/N=C/c2ccccc2)c2ccccc2)cc1	16292110	IDECGFGBQKBDJH-PGJCHXKPSA-N	315.416	4.889	30	40	DJEB	
N#CCCSc1ncc(-c2ccccc2)n1-c1ccccc1	22116916	GDLPHJCOWDPUPK-UHFFFAOYSA-N	305.406	4.545	30	40	DJEB	
CN(C)c1ccc(C=NN(c2ccccc2)c2ccccc2)cc1	254489654	YTJZGOONVHNAQC-UHFFFAOYSA-N	315.420	4.925	30	40	DJEB	
COc1ccc2ccccc2c1/C=N/NCc1ccccc1Cl	8811579	AGVZTDYRVFKXCF-LPYMAVHISA-N	324.811	4.626	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc3c(c2)oc2ccccc23)o1	103780861	GANQIYFVQGXOKE-VCHYOVAHSA-N	306.277	4.838	30	40	DJEB	
Cc1ccc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1	4936791	XOSFLRCLLUVXNS-QPJJXVBHSA-N	307.176	4.904	30	40	DJEB	
C=C1CC(N(Cc2ccccc2)C(=O)OCc2ccccc2)C1	306145240	VAHHOSBMKIAZQL-UHFFFAOYSA-N	307.393	4.544	30	40	DJEB	
CCCCCCCCCC(=O)N1C[C@H](c2ccccc2)CC1=O	2074856	OGTNWBSGGLRBTN-GOSISDBHSA-N	315.457	4.670	30	40	DJEB	
CCCC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12	6417540	FJXHXXVNQHIIKA-UHFFFAOYSA-N	302.377	4.544	30	40	DJEB	
O=C1/C(=C/c2cccs2)CSC/C1=C/c1cccs1	48314230	DYSNRSHLELANET-NTLHZVPKSA-N	304.461	4.593	30	40	DJEB	
C=CCc1ccccc1OCc1ccccc1Br	95915502	PSDBALFONPWKQR-UHFFFAOYSA-N	303.199	4.757	30	40	DJEB	
FC(F)(F)C(/C=C\Br)(C(F)(F)F)C(F)(F)F	100405264	DSSNVMZDEOYQBQ-UPHRSURJSA-N	324.968	4.568	30	40	DJEB	
CCCCCCCCCCCNC(=O)c1ccccc1[N+](=O)[O-]	8443811	QNLXJVBFHYNMCJ-UHFFFAOYSA-N	320.433	4.855	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	8554721	WTRKVVKULRRULU-UHFFFAOYSA-N	322.191	4.811	30	40	DJEB	
Cc1ccc([C@H](C)/N=C(/S)NCc2ccc(F)cc2)cc1C	15952074	OOWLWBJLTYJHEZ-AWEZNQCLSA-N	316.445	4.579	30	40	DJEB	
C=CCn1c(-c2ccccc2)cs/c1=N\c1cccc(C)c1	16711391	HHUBMANKAWNRLM-VXPUYCOJSA-N	306.434	4.943	30	40	DJEB	
Oc1ccccc1/C=N\c1ccccc1/N=C/c1ccccc1O	18177227	HXFYGSOGECBSOY-VOKWCDJLSA-N	316.360	4.599	30	40	DJEB	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)O1	257454874	JJZSRKRSWWPWCJ-ZZLHTRIOSA-N	306.490	4.714	30	40	DJEB	biogenic,in-vitro
COc1ccc(-c2[nH]c(=S)c(C#N)cc2-c2ccccc2)cc1	48865	WQSVESCUGKAENS-UHFFFAOYSA-N	318.401	4.958	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1	8558750	UXLAGAGQPBCKBJ-UHFFFAOYSA-N	322.191	4.811	30	40	DJEB	
C=C(C)COc1ccc(-c2n[nH]c(C)c2-c2ccccc2)c(O)c1	13127224	VAXWGBXCSPXBFY-UHFFFAOYSA-N	320.392	4.713	30	40	DJEB	
Cc1ccc([C@H](O)[C@@H](/N=C/c2ccccc2)c2ccccc2)cc1	16292112	IDECGFGBQKBDJH-BIDSZKBNSA-N	315.416	4.889	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)O)c(C(F)(F)F)c1	110266227	YAVKFLRTOFLFRY-UHFFFAOYSA-N	304.308	4.753	30	40	DJEB	
CCN(CC)c1ccc(/C=N/c2cc([N+](=O)[O-])ccc2C)cc1	297960	ULIMKZHLWVAPQL-CPNJWEJPSA-N	311.385	4.500	30	40	DJEB	
Cc1ccccc1C(=O)ON=C1c2ccccc2-c2ccccc21	3042458	MXRNXEKPLGWPII-UHFFFAOYSA-N	313.356	4.585	30	40	DJEB	
Cc1cc(C(=O)O)ccc1-c1ccc(/C=N\c2ccccc2F)o1	408963203	XWQITDGQLDTIMA-NHDPSOOVSA-N	323.323	4.843	30	40	DJEB	
N#Cc1ccc(Oc2ccc(NC(=O)c3cccs3)cc2)cc1	266119	ZRNCXKURXWNHAP-UHFFFAOYSA-N	320.373	4.664	30	40	DJEB	
C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccccc1O	4142703	UYZKTGWOCRUXSU-UHFFFAOYSA-N	317.392	4.630	30	40	DJEB	
CCc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1	6542758	MRDARSMJVDFXAT-KPKJPENVSA-N	315.210	4.908	30	40	DJEB	
Fc1ccc(N/N=C/c2cccc(Cl)c2Cl)c(F)c1	4919255	QEHJBZFREASULT-CNHKJKLMSA-N	301.123	4.718	30	40	DJEB	
CC(C)=N/N=c1\scc(-c2ccccc2)n1-c1ccc(C)cc1	13042877	DOAPBOSTWYWBTC-VZCXRCSSSA-N	321.449	4.811	30	40	DJEB	
C=C[C@H](CC(=O)N1C[C@@H](C)[C@@H]1c1ccccc1)c1ccccc1	95976169	GEEONDJHWOILGR-CBGDNZLLSA-N	305.421	4.566	30	40	DJEB	
N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NC1CCCCC1	96346308	MXJLBZJGUJHMFP-JKSUJKDBSA-N	307.397	4.562	30	40	DJEB	
Cc1ccc2nc(N/N=C\c3ccc(Cl)cc3)sc2c1	98086919	HCPBZHPMLYOVQN-MFOYZWKCSA-N	301.802	4.704	30	40	DJEB	
CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]21CC	254010517	FTBJKONNNSKOLX-NJCPFYPZSA-N	316.485	4.659	30	40	DJEB	
COc1cc(N2CCCCC2)ccc1/C=N/c1ccc(F)cc1	409229120	JZLJAUCSJTUACX-KGENOOAVSA-N	312.388	4.575	30	40	DJEB	
N#Cc1cccc(CN(Cc2ccsc2)c2ccccc2)c1	58264459	BJSCNVBBPDUSAT-UHFFFAOYSA-N	304.418	4.827	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2c(OC)ccc3ccccc23)cc1	223190752	KCBQUHOIXXOGQC-OUKQBFOZSA-N	318.372	4.753	30	40	DJEB	
CCCCSc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1	2049143	BGQQUOORRFRURI-UHFFFAOYSA-N	309.409	4.989	30	40	DJEB	
C#CCOc1c(Cl)cc(/C=N/c2ccccc2)cc1OCC	6959311	BFKMHGVZGNAUEM-DEDYPNTBSA-N	313.784	4.501	30	40	DJEB	
CCOc1cccc(/C=N/c2cc(Cl)cc(Cl)c2)c1O	44836030	LHGGHCPHEUHTDU-GIJQJNRQSA-N	310.180	4.848	30	40	DJEB	
CC[C@H](C)n1c(C#N)cc(N)c1Sc1ccc(Cl)cc1	225888817	NHYWKMNKCGZFOW-JTQLQIEISA-N	305.834	4.718	30	40	DJEB	
C=C(Br)CCCc1ccc(Br)cc1	952958827	QGWXZZVRBBAWIO-UHFFFAOYSA-N	304.025	4.680	30	40	DJEB	
CCOc1cccc(/C=N/c2cc(C(C)(C)C)ccc2O)c1O	296775	VYWBOBNWCKNAPW-UDWIEESQSA-N	313.397	4.545	30	40	DJEB	
Cc1c(Cl)cccc1/N=C/c1ccc(O)c(Br)c1	8277849	NYLIPNWTKNPISH-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
CC(C)=N/N=c1\scc(-c2ccccc2)n1-c1ccccc1	33527339	MHJPJDZKBZTOKB-ZZEZOPTASA-N	307.422	4.502	30	40	DJEB	
CCCCCCCCCCCCCCCCNC(=O)[C@H](C)O	104037781	SNUWGZLOWPBEIJ-SFHVURJKSA-N	313.526	4.965	30	40	DJEB	
CC(=O)C1=CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]2C1	118915164	STRCYECQHUNYRH-KPKYYQPRSA-N	314.469	4.724	30	40	DJEB	
C/C=C1/C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C	1529036072	WDXRGPWQVHZTQJ-BAARCGNJSA-N	312.453	4.644	30	40	DJEB	
N#Cc1cc(-c2ccccc2)oc1NC(=O)c1ccc(Cl)cc1	144024	ZVGLXFDPNFKWBP-UHFFFAOYSA-N	322.751	4.724	30	40	DJEB	
CC1=CC(C)(C)N2C(=O)/C(=N\c3ccccc3)c3c(C)ccc1c32	18182944	JHIQHABEHUFARA-PYCFMQQDSA-N	316.404	4.658	30	40	DJEB	
CCC[C@@H](C#N)NC(=O)c1cc2sc3ccccc3c2s1	58421193	VIYITMQYGNPFQR-JTQLQIEISA-N	314.435	4.538	30	40	DJEB	
N#CCCN(c1cccc(Br)c1)C1CCCCC1	95915531	WIARDABQXHFXGM-UHFFFAOYSA-N	307.235	4.502	30	40	DJEB	
CC[C@H](C)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	148113580	SPOZVCVYVVYGSA-LURJTMIESA-N	320.195	4.660	30	40	DJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2cccc(OC)c2)C1	408564017	UPXSWZNSHOAMGX-BUYIWHAFSA-N	301.430	4.796	30	40	DJEB	
Cc1cc(/C=N/c2ccc(N(C)C)cc2)c(C)n1-c1ccccc1	408737956	LPLQSZIEZPKHPE-PXLXIMEGSA-N	317.436	4.911	30	40	DJEB	
O=C(/C=C/c1ccccc1O)c1ccc(-c2ccccc2)cc1	8381646	SLQABEMMXJUSQA-CCEZHUSRSA-N	300.357	4.955	30	40	DJEB	
Cc1cc(/N=C/c2c(C)n(C)c3ccccc23)cc([N+](=O)[O-])c1C	59249108	HEKMMGBFCKXTHA-RGVLZGJSSA-N	321.380	4.762	30	40	DJEB	
Cc1cccc(C(=O)/C=C/c2cccc(Br)c2)c1	71977182	QQUTZUSWLADAOK-CMDGGOBGSA-N	301.183	4.654	30	40	DJEB	
N#CCCN(C(=O)Nc1cccc2ccccc12)C1CCCCC1	16544913	IDZMMVZQYKDZJD-UHFFFAOYSA-N	321.424	4.920	30	40	DJEB	
CCCCCCCCCCCCSc1nnc(C)c(O)n1	97957203	TZNSMXWJROEQHD-UHFFFAOYSA-N	311.495	4.899	30	40	DJEB	
CCCCCCCCOP(=O)(N1C[C@H]1CC)N1C[C@H]1CC	301054485	UUYGYIWMOZPCLX-ABJVKXSMSA-N	316.426	4.660	30	40	DJEB	
C=C(C)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21	552858	NRIMTBCFFNQGCG-UHFFFAOYSA-N	312.800	4.845	30	40	DJEB	
C=CC[C@H](C)C(=O)CCC(=O)c1ccc2cc(OC)ccc2c1	1600041	ULPFJFLMACWKOT-AWEZNQCLSA-N	310.393	4.593	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c(O)c1	4910762	DWILKFPZOKJXMT-XVNBXDOJSA-N	323.175	4.604	30	40	DJEB	
CCCCC[C@H](CN1CCCCC1)C(=O)/C=C/c1ccccc1	17124525	QUVOZOFVNMRUGS-DAMWEWLOSA-N	313.485	4.951	30	40	DJEB	
CN(C)c1ccc(/C=N\c2nc(-c3ccccc3)cs2)cc1	18069419	SHNJCBATXVDZCQ-UNOMPAQXSA-N	307.422	4.627	30	40	DJEB	
CCCCCCCCNC[C@H](O)c1ccc(Cl)c(Cl)c1	1729591	RPOHAIYGWPGKRS-INIZCTEOSA-N	318.288	4.977	30	40	DJEB	
CCCCCCCOC(=O)c1ccc(C(=O)C(F)(F)F)cc1	2516833	CQFKNHZFYMLLPK-UHFFFAOYSA-N	316.319	4.559	30	40	DJEB	
Oc1ccc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)cc1	4922604	ZSVDVYUSAIQLJR-UFWORHAWSA-N	314.694	4.510	30	40	DJEB	
CN(CCC#N)c1ccc(/C=C/c2ccnc3ccccc23)cc1	36382777	GQKZLCDNKTYPOG-JXMROGBWSA-N	313.404	4.755	30	40	DJEB	
C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@H]1c1c(Br)cccc12	100011458	PNQKGQJZPWPRDM-OFQRWUPVSA-N	320.274	4.942	30	40	DJEB	
CC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	118932173	WPYJZLXFDIBWTK-MDRCSNFJSA-N	316.485	4.515	30	40	DJEB	
COc1ccccc1/N=C/c1ccc(-c2ccc(C#N)cc2)o1	409018540	MPZOORRSXVYOCU-FYJGNVAPSA-N	302.333	4.577	30	40	DJEB	
COc1ccc(Oc2ccc(/N=C/c3cccn3C)cc2)cc1	409095771	JAFOLRPVVHMAOA-XSFVSMFZSA-N	306.365	4.577	30	40	DJEB	
CCOc1ccccc1/C=N/c1ccc(Br)cc1	46383	BMHRUKPOKHGVKQ-GZTJUZNOSA-N	304.187	4.598	30	40	DJEB	
O=C1/C(=C/c2ccc(-c3ccccc3)cc2)Oc2cc(O)ccc21	539461	PLEVXULQDIYLNM-NDENLUEZSA-N	314.340	4.675	30	40	DJEB	
COc1ccc(-n2c(C)cc(/C=N/c3ccccc3O)c2C)cc1	509390	HTKYVKPDDGDKKB-FYJGNVAPSA-N	320.392	4.559	30	40	DJEB	
CCn1c(C)c(/C=N/c2oc(C)c(C)c2C#N)c2ccccc21	561445	CJQDYLXDCIHZQP-SRZZPIQSSA-N	305.381	4.802	30	40	DJEB	
COc1cccc(/C=N/c2cccc(Cl)c2)c1OC(C)C	409020666	RVRDGVYDUZREKY-YBFXNURJSA-N	303.789	4.886	30	40	DJEB	
C=CC[n+]1c(-c2ccccc2)csc1Nc1cccc(C)c1	1466285	HHUBMANKAWNRLM-UHFFFAOYSA-O	307.442	4.941	30	40	DJEB	
COc1cccc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)c1	4980093	AJDJARQMYOJASN-YBFXNURJSA-N	323.421	4.573	30	40	DJEB	
Clc1cccc(/C=N/CC/N=C/c2cccc(Cl)c2)c1	100403317	ZTFZDUGXYAFXER-AYKLPDECSA-N	305.208	4.531	30	40	DJEB	
CC(=O)C1=CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]3CC[C@@H]2C1	253617348	STRCYECQHUNYRH-UMZDPGFTSA-N	314.469	4.724	30	40	DJEB	
C=CCSc1nc(C2CC2)cc(-c2ccc(OC)cc2)c1C#N	2361502	ZYCANXJUKROECG-UHFFFAOYSA-N	322.433	4.784	30	40	DJEB	
C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12	4215173	IVFYLRMMHVYGJH-PVPPCFLZSA-N	316.485	4.515	30	40	DJEB	world
CN1/C(=C\C(=O)c2ccc(Cl)s2)C(C)(C)c2ccccc21	18207118	HHNALTATYZCJBL-GDNBJRDFSA-N	317.841	4.896	30	40	DJEB	
C=CCN1C(=O)c2ccccc2N[C@@H]1c1csc2ccccc12	70016983	XBANAQXPWNDJEV-SFHVURJKSA-N	320.417	4.654	30	40	DJEB	
C=CCn1c(-c2ccc(CC)cc2)cs/c1=N\c1ccccn1	4686992	SAXWXDNQKBOCKV-VZCXRCSSSA-N	321.449	4.592	30	40	DJEB	
Cc1ccc(/C=C2\S/C(=N\c3cccc(C)c3C)NC2=O)cc1	5376296	OXQNQZAQPCBIPQ-BOPFTXTBSA-N	322.433	4.503	30	40	DJEB	
N#Cc1ccc(CN[C@H](c2ccc(F)cc2)c2cccs2)cc1	40002640	SQUZNSNKYFVLEN-LJQANCHMSA-N	322.408	4.638	30	40	DJEB	
CCn1c(N/N=C(/C)c2ccc(C)c(C)c2)nc2ccccc21	408692484	NLFSIUDGSGVTHJ-QNGOZBTKSA-N	306.413	4.509	30	40	DJEB	
C=CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1	38690073	MKAKWHHHKLZZOC-UHFFFAOYSA-N	305.377	4.706	30	40	DJEB	
CCCc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1	575358878	IZQLISXWRYYIOB-UHFFFAOYSA-N	316.216	4.655	30	40	DJEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cccc(Cl)c1C)C2	4811245	YLZFRSPISYLKDS-FZKQIMNGSA-N	303.833	4.969	30	40	DJEB	
OC1=N/C(=N\c2ccc(F)cc2)S/C1=C\c1cccc(F)c1	6926038	AFIOVWDJGGKJLK-ZROIWOOFSA-N	316.332	4.697	30	40	DJEB	
COc1ccc(Cl)cc1N/C=C/C(=O)c1ccc(C)c(C)c1	44844239	PLUDQFRXPYDOMC-CMDGGOBGSA-N	315.800	4.774	30	40	DJEB	
O/N=C/c1cc(Cl)cc(Cl)c1OCc1cccc(F)c1	409045197	FPJRQIRUIBEMHK-CNHKJKLMSA-N	314.143	4.520	30	40	DJEB	
C=CCn1c(SCc2ccc(C)cc2)nnc1-c1ccccc1	14067660	XZQPHBPXOSHGPO-UHFFFAOYSA-N	321.449	4.732	30	40	DJEB	
C=C(C)COc1ccc([C@H]2OC[C@H](CC)[C@@H](CCC)O2)cc1	4775033	MEGJGSNDKDGOFZ-IPELMVKDSA-N	304.430	4.882	30	40	DJEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1c2ccccc2C=Cc2ccccc21	100971146	MJUOBRCUBSEVGO-ABGNRHBGSA-N	316.404	4.937	30	40	DJEB	
N#CCCCc1nc2cc(Cl)ccc2n1Cc1ccccc1	225295896	KAVNXDNXFZAVPI-UHFFFAOYSA-N	309.800	4.584	30	40	DJEB	
Cc1ccc(-c2nc(COc3ccc(C#N)cc3)cs2)cc1	7890287	ZVTHTUWMSRVTHN-UHFFFAOYSA-N	306.390	4.569	30	40	DJEB	
N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1Cl	8731118	AAQXPSQAWFHOJS-UHFFFAOYSA-N	308.124	4.517	30	40	DJEB	
CC(C)=CCOc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O	9049067	XZTQUYIIKPDTOL-ODLFYWEKSA-N	324.351	4.787	30	40	DJEB	
N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1Cl	3611789	CTZJIIVUFUCHOY-UHFFFAOYSA-N	309.108	4.566	30	40	DJEB	
CC1(C)Cc2c(C#N)c(Cl)nc(-c3ccccc3)c2CS1	4785106	BCKXMUWUKOIWIY-UHFFFAOYSA-N	314.841	4.842	30	40	DJEB	
CCCCCCCCO[P@@](=O)(N1C[C@@H]1CC)N1C[C@H]1CC	301054486	UUYGYIWMOZPCLX-NDQBPBKXSA-N	316.426	4.660	30	40	DJEB	
CCn1c(N/N=C(/C)c2ccc(Cl)cc2)nc2ccccc21	408692944	YYGWGFYUAKUAKZ-NDENLUEZSA-N	312.804	4.546	30	40	DJEB	
C#CCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1Cl	409118879	RGWWCADAJMHEFO-UHFFFAOYSA-N	320.219	4.926	30	40	DJEB	
N#Cc1c(/N=C/c2ccc[nH]2)oc(-c2ccco2)c1-c1ccco1	409378511	PMCHYIPMBHILCT-SRZZPIQSSA-N	317.304	4.750	30	40	DJEB	
C=CCNc1nnc(SCc2cccc3ccccc23)s1	5783308	DBPDAWUWUUOUMS-UHFFFAOYSA-N	313.451	4.582	30	40	DJEB	
CCCCCCCCCCCCCCCCOC[C@@H](O)CN	100237633	KNBRPQDRSHZFPQ-IBGZPJMESA-N	315.542	4.804	30	40	DJEB	
Cc1ccc(/N=C\c2cc(C)c(O)c(C)c2)c(Br)c1	109995522	HQPPHJKSQYPOQR-NVMNQCDNSA-N	318.214	4.831	30	40	DJEB	
CC[C@H](C)Nc1cc(C(C)C)c(C#N)c2nc3ccccc3n12	91874	RJMSUHHMGSREGK-ZDUSSCGKSA-N	306.413	4.693	30	40	DJEB	
C=C[C@H](COC(c1ccccc1)c1ccccc1)N(CC)CC	1593599	QNMZPIDKBWPGTD-HXUWFJFHSA-N	309.453	4.689	30	40	DJEB	
CCCCCCCc1nnc(NC(=O)c2cccc(C)c2)s1	2057877	QORQCLQNZPFPII-UHFFFAOYSA-N	317.458	4.612	30	40	DJEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC	44963118	RPLCPCMSCLEKRS-RBFKZVKLSA-N	310.481	4.870	30	40	DJEB	
CCCCCCCCC/C=N/NC(=S)NC1CCCCC1	97965723	NBNWTHVIJSZXDA-OBGWFSINSA-N	311.539	4.910	30	40	DJEB	
BrC(/C=N\c1ccccc1)=C\Nc1ccccc1	100053754	NQHUBRZRRUTAGG-CJHMINEISA-N	301.187	4.737	30	40	DJEB	
O=C(/C=C/c1ccccc1)c1c(F)cc(Br)cc1F	575362230	AVJFMYPGUAWPRC-VOTSOKGWSA-N	323.136	4.623	30	40	DJEB	
CCCCCCCCC(=O)Nc1cccc(C(=O)OCC)c1	2065799	AKMLCIWRGJNKDI-UHFFFAOYSA-N	305.418	4.552	30	40	DJEB	
CCOc1ccc2ccccc2c1/C=N/c1ccccc1OC	131319	CCAPZCNDJKJHRS-KGENOOAVSA-N	305.377	4.998	30	40	DJEB	
C=CCSc1nc(NC2CCCCC2)c2sccc2n1	5631292	XVQISXARYCYWPB-UHFFFAOYSA-N	305.472	4.714	30	40	DJEB	
FC(F)(F)C(F)(F)/C=C\C(F)(F)C(F)(F)C(F)(F)F	206810035	YWSYXYXSEWRSMA-UPHRSURJSA-N	314.069	4.573	30	40	DJEB	
O=C(/C=C/c1ccccc1C(F)(F)F)c1cccc([N+](=O)[O-])c1	5771232	STQPVNZSCJKDBX-CMDGGOBGSA-N	321.254	4.510	30	40	DJEB	
C=CCc1cc(CNc2ccc(C)c(Cl)c2)cc(OC)c1O	76274795	CANLYGQVDWBBCZ-UHFFFAOYSA-N	317.816	4.703	30	40	DJEB	
CC(C)(C)N(OC(=O)c1ccc(Cl)cc1)c1ccccc1	1869989	SJLQNSSHDSPHMY-UHFFFAOYSA-N	303.789	4.717	30	40	DJEB	
N#Cc1ccc(COc2ccc(Cl)cc2Br)cc1	5452990	ODAMHEBFTSPDNM-UHFFFAOYSA-N	322.589	4.553	30	40	DJEB	
O=C(/C=C/C=C\c1ccccc1)c1ccc(Br)cc1	6192778	WCJMWFPTUMNNOI-MVTUOISNSA-N	313.194	4.901	30	40	DJEB	
Brc1ccc(/C=N\C23CC4CC(CC(C4)C2)C3)cc1	104282689	VZOLYHHSYZOVNN-ODLFYWEKSA-N	318.258	4.837	30	40	DJEB	
Cc1cc(/C=N\c2ccccc2Br)cc(C)c1O	108348966	UJQYKIKALNSSFC-MFOYZWKCSA-N	304.187	4.522	30	40	DJEB	
Cc1ccc(N/N=C\c2c(C)nn(-c3ccccc3)c2C)c(C)c1	408995011	KNYFMJNEFOTJIZ-BKUYFWCQSA-N	318.424	4.552	30	40	DJEB	
O=C(O)c1cccc(-n2cccc2/C=N\c2ccc(Cl)cc2)c1	409096076	JONJKPYMIVXEBE-NDENLUEZSA-N	324.767	4.580	30	40	DJEB	
CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccnc3)c2C#N)C1	267699	WOFLTMIGGGGDLV-LVCXCXRVSA-N	323.465	4.916	30	40	DJEB	
C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccco1	4922734	YPMCJZBBWVBMJU-QGMBQPNBSA-N	302.683	4.788	30	40	DJEB	
Cc1ccc(N/C(S)=N\[C@H]2CCSc3ccccc32)cc1	7143755	WWNIIXNPBKDEHA-HNNXBMFYSA-N	314.479	4.930	30	40	DJEB	
C/C(=N\O)c1ccc2c(c1)c1cc(/C(C)=N/O)ccc1n2C(C)C	4815312	ZWDYDBRHTBUPFL-ZIOPAAQOSA-N	323.396	4.772	30	40	DJEB	
O=C(/C=C/c1ccccc1[N+](=O)[O-])c1cccc2ccccc12	6890628	XOKUQHZHAGIJST-OUKQBFOZSA-N	303.317	4.644	30	40	DJEB	
O=C1ON(c2ccccc2)[C@@H](c2ccccc2)N1c1ccccc1	522110	HAPZNYGVYRMXGW-IBGZPJMESA-N	316.360	4.764	30	40	DJEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1nc2ccccc2s1	5536630	FSWWSQVVZRQJGZ-VCHYOVAHSA-N	306.394	4.532	30	40	DJEB	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@H](C)CCO	253390495	ZORMCMFEBIUIRM-JQLJIJSLSA-N	308.506	4.555	30	40	DJEB	biogenic,in-vitro
CCc1ccc(/N=C/c2ccc(N3CCCCC3)cc2OC)cc1	409237993	JUJXCKUMKNEEKW-CJLVFECKSA-N	322.452	4.999	30	40	DJEB	
Cc1ccc([C@@H](C)/N=C(/S)NCc2ccc(F)cc2)cc1C	15952073	OOWLWBJLTYJHEZ-CQSZACIVSA-N	316.445	4.579	30	40	DJEB	
CC1=C(C)C[C@H]2C(=O)C(c3ccc(C(C)C)cc3)=CC(=O)[C@H]2C1	100879848	MLMNLWHCQZYAKM-RBUKOAKNSA-N	308.421	4.708	30	40	DJEB	
CCCCCCCCOP(=O)(N1C[C@@H]1CC)N1C[C@@H]1CC	104373114	UUYGYIWMOZPCLX-NVNACKGYSA-N	316.426	4.660	30	40	DJEB	
Clc1ccc(/C=N\CCC/N=C\c2ccc(Cl)cc2)cc1	104386307	WXDYPNCEAYJOSS-FDYZEBBJSA-N	319.235	4.922	30	40	DJEB	
CCOc1c(Cl)cc(/C=N/c2ccccc2C)cc1OC	6958152	KRHUTNZIGABVGZ-YBFXNURJSA-N	303.789	4.806	30	40	DJEB	
C=CCn1cc(/C=N/NCc2ccc(Cl)cc2)c2ccccc21	10118866	OKWJMEZDSMFKBE-LPYMAVHISA-N	323.827	4.604	30	40	DJEB	
CCCCCCCCc1nnc(NC(=O)CCCCC)s1	100507425	UQOGCEIDJCUWRF-UHFFFAOYSA-N	311.495	4.960	30	40	DJEB	
CCOc1cc2c(cc1/C=N/c1ccc3ccccc3c1)OCO2	409104908	KXQLLRNNLKPPJF-CIAFOILYSA-N	319.360	4.718	30	40	DJEB	
Cc1ccc(-c2csc(/N=C/c3ccc([N+](=O)[O-])cc3)n2)cc1	1090188	WNCQERWAYLGVPY-VCHYOVAHSA-N	323.377	4.777	30	40	DJEB	
C(=N/Nc1nc2ccccc2[nH]1)\c1ccc(-c2ccccc2)cc1	5695403	NLEIBYYSWIWJNC-KGENOOAVSA-N	312.376	4.676	30	40	DJEB	
CS/C(=C\C(=O)c1cccs1)[C@H](C)C(=O)c1cccs1	103870379	OWVRLJXSWQLOIN-ADVUTCEVSA-N	322.476	4.758	30	40	DJEB	
O=C1/C(=C\c2cc3ccccc3cc2O)Sc2ccccc21	5777811	MUFLNTKXVOVGNE-WOJGMQOQSA-N	304.370	4.875	30	40	DJEB	
COc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OC	8368494	BITABDXVHZWLNI-VXLYETTFSA-N	303.789	4.725	30	40	DJEB	
C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\C(C)(C)C	16711448	JANCGNZQFWYTNP-SDXDJHTJSA-N	306.862	4.755	30	40	DJEB	
O=[N+]([O-])c1ccc2c(c1)/C(=N\c1ccccc1)c1ccccc1-2	102806246	FKVTUMYUCJDUIW-VXPUYCOJSA-N	300.317	4.744	30	40	DJEB	
COc1cc(N2CCCCC2)ccc1/C=N\c1ccccc1F	409220999	JBPBQKPGNASBOU-STZFKDTASA-N	312.388	4.575	30	40	DJEB	
CCN(CC)CC#CC[C@H](c1ccccc1)c1ccc(C)cc1	96194469	GSQRBBYUUXPBBU-JOCHJYFZSA-N	305.465	4.862	30	40	DJEB	
C=CCOC(=O)c1cccc(OCc2cccc3ccccc23)c1	216850071	GHGDKYOKPZCCBD-UHFFFAOYSA-N	318.372	4.762	30	40	DJEB	
CCCCc1ccc(/N=C\c2cc3c(cc2OC)OCO3)cc1	409069846	XEMAJVYVOLNGIJ-NDENLUEZSA-N	311.381	4.517	30	40	DJEB	
Cc1cc2c(=O)cc(-c3ccccc3Cl)oc2c(C#N)c1C	1588827	YFPIIBODDHAOTJ-UHFFFAOYSA-N	309.752	4.602	30	40	DJEB	
Cc1ccc(N/N=C/c2c(O)ccc3ccccc23)cc1Cl	5416690	VDIFEMOKLMDPIL-RGVLZGJSSA-N	310.784	4.953	30	40	DJEB	
C=CCOc1ccc(C(=O)N[C@@H](CC)c2ccc(C)c(C)c2)cc1	219643388	OXMICXLIDFCIQG-FQEVSTJZSA-N	323.436	4.749	30	40	DJEB	
CC(C)CCc1c(N)cc(C#N)n1Cc1cccc2ccccc12	225857027	OVFFHTUISBWCEL-UHFFFAOYSA-N	317.436	4.732	30	40	DJEB	
C=CCc1cc(CNc2cccc(C)c2C)cc(OCC)c1O	409121438	WXUMAKAXYAATKK-UHFFFAOYSA-N	311.425	4.748	30	40	DJEB	
CCOc1ccc(Nc2oc(-c3ccccc3C)nc2C#N)cc1	529404	JIHWFFAOCOFOHN-UHFFFAOYSA-N	319.364	4.664	30	40	DJEB	
Fc1ccc(COc2ccc(/C=N/Nc3ccccc3)cc2)cc1	4416601	HBUBXAVNSMMAGG-HYARGMPZSA-N	320.367	4.851	30	40	DJEB	
Cc1cccc(N/C(S)=N\N=C2\CCCCc3ccccc32)c1	5693432	JIODEUBRLZTWKM-UZYVYHOESA-N	323.465	4.823	30	40	DJEB	
Cc1cc(N/C=C2\CCCCCC2=O)ccc1Br	6236044	GDUPNQKBEYWXKU-ZRDIBKRKSA-N	308.219	4.587	30	40	DJEB	
O/N=C/c1c(OCc2cccc(Cl)c2)ccc2ccccc12	103854778	FJUOXIGQFMQJHJ-RGVLZGJSSA-N	311.768	4.880	30	40	DJEB	
Cc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1	408730880	VESOCAAZKCSFEQ-DEDYPNTBSA-N	301.349	4.653	30	40	DJEB	
CSC(SC)=C1CCCC(=C(SC)SC)C1=O	1581937	PVPZBIDCJFZIFJ-UHFFFAOYSA-N	306.543	4.615	30	40	DJEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2S	4362841	UTCIDVRYIUGDKT-KZYORJDKSA-N	304.499	4.817	30	40	DJEB	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O	36378959	JJGYRVZPUJUFTR-JEOGCQQLSA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
COc1ccc(/N=C/c2cc(Cc3ccccc3)ccc2O)cc1	67341110	IQPGJQHOIJWSSV-PXLXIMEGSA-N	317.388	4.742	30	40	DJEB	
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C	245239013	DNZAUZMYWADSJC-KCTPXNJMSA-N	300.486	4.784	30	40	DJEB	
C=CCOc1ccc(/C=N/c2ccc(OC)cc2)c(OCC=C)c1	2490070	YTWIQVYITBMMFH-RCCKNPSSSA-N	323.392	4.575	30	40	DJEB	
Oc1ccc(Cl)cc1/C=N/Cc1ccc(C(F)(F)F)cc1	44835618	WSHZBVXNWHFTEN-AWQFTUOYSA-N	313.706	4.684	30	40	DJEB	
CC1=C/C(=N\NC(=S)Nc2ccc(Cl)cc2)CC(C)(C)C1	4986570	GCOYIRLTQFMNSN-XMHGGMMESA-N	321.877	4.749	30	40	DJEB	
CCn1cc(/C=C/C(=O)c2ccc(OC)cc2)c2ccccc21	215390297	UGXFZLMMKBTBRP-JLHYYAGUSA-N	305.377	4.566	30	40	DJEB	
CC1(C)C[C@@H]2C[C@@](C)(CN2CC#C[C@]2(C)CCCC(C)(C)O2)C1	217753062	KTCNDAUIRVPASO-UIFIKXQLSA-N	317.517	4.628	30	40	DJEB	
Clc1ccc(/C=N/c2ccc3nccnc3c2)c(Cl)c1	361983	KFQTURBBYWHTBC-AWQFTUOYSA-N	302.164	4.687	30	40	DJEB	
CCOc1ccccc1/C=C/C(=O)c1ccc(-n2cccc2)cc1	4050278	XVLHLVSNTVKOKA-SDNWHVSQSA-N	317.388	4.772	30	40	DJEB	
C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CCc1ccoc1	4064007	FZOWADKCRJKMDU-MTQWCTHYSA-N	302.458	4.983	30	40	DJEB	biogenic
C=CCOc1ccc(CNc2ccc(Br)cc2)cc1	20090278	QMBAUWROLFYYIL-UHFFFAOYSA-N	318.214	4.626	30	40	DJEB	
CC1(C)OC(=CC=Nc2ccccc2Br)OC1(C)C	1504812989	DXXUCEUUHGDWIJ-UHFFFAOYSA-N	324.218	4.597	30	40	DJEB	
Cc1cc2c(C)nn(Cc3ccccc3Cl)c2c(C#N)c1C	1625181	HMWWQBRPSINDBJ-UHFFFAOYSA-N	309.800	4.535	30	40	DJEB	
CC(C)[C@@H](C(=O)Nc1cccc(C#N)c1)c1ccc(Cl)cc1	6540565	XJZGQIYOASMGNN-QGZVFWFLSA-N	312.800	4.590	30	40	DJEB	
Cc1ccc(-c2cnc(SCC#N)n2-c2ccc(C)cc2)cc1	44085494	YBGSFAAGZCVBFA-UHFFFAOYSA-N	319.433	4.772	30	40	DJEB	
CCCCCCCc1nnc(NC(=O)Nc2ccccc2)s1	97951565	JTYIRFPEKULPIS-UHFFFAOYSA-N	318.446	4.695	30	40	DJEB	
Cc1nc(S[C@H](C)C#N)n([C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C	106746219	AWKJIHQZJOJAAI-DMHMKPBJSA-N	303.475	4.501	30	40	DJEB	
COc1ccc(Cl)c(N/C=C/C(=O)c2ccc(C)cc2C)c1	16284708	YFCHZQQJAGCQOD-CMDGGOBGSA-N	315.800	4.774	30	40	DJEB	
O=[N+]([O-])c1ccc(O/C(=N/c2ccccc2)c2ccccc2)cc1	17054534	ZMLFRLJAAHTHBN-FMQUCBEESA-N	318.332	4.752	30	40	DJEB	
C=C1C[C@H](OC(=O)c2cccnc2)C(C)(C)CC2=C(C)CC[C@H]12	519520	XKGBSRBIFVSIOI-AEFFLSMTSA-N	311.425	4.710	30	40	DJEB	biogenic
C=CCSc1nc(NCC)c2c3c(sc2n1)C[C@@H](C)CC3	2506052	KWVMMBYFOKSQSF-JTQLQIEISA-N	319.499	4.526	30	40	DJEB	
C=CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2C)o1	226256639	IQSZRUYJEQSTEG-RMKNXTFCSA-N	302.757	4.651	30	40	DJEB	
COc1ccc2c(c1)Cc1sc(/N=C\c3ccsc3)nc1-2	409044671	WPJYNJMIMBLCFY-IUXPMGMMSA-N	312.419	4.535	30	40	DJEB	
O=C1/C(=C\c2ccccc2)CCC/C1=C/c1ccc([N+](=O)[O-])cc1	3177739	DIJBXRYOCMRKHS-JTFWXBGUSA-N	319.360	4.815	30	40	DJEB	
CCC(=O)Nc1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1	4649238	GTFRIHFYBQARDB-DHZHZOJOSA-N	313.784	4.585	30	40	DJEB	
Clc1cccc(Cl)c1CN/N=C/c1c[nH]c2ccccc12	9195948	DMWHRCRJFDJCCY-AWQFTUOYSA-N	318.207	4.598	30	40	DJEB	
N#Cc1ccc(OCc2cccc(Br)c2)c(Cl)c1	42210736	BBBANNFABYBILD-UHFFFAOYSA-N	322.589	4.553	30	40	DJEB	
CC(C)=CC(=O)c1ccc(Br)cc1C(F)(F)F	92116404	RFZQAQYLKUHWDH-UHFFFAOYSA-N	307.109	4.617	30	40	DJEB	
CCOc1cccc(/N=C\c2ccc(-c3ccc(C#N)cc3)o2)c1	409024082	ULPOXDOFYFIPJK-HMAPJEAMSA-N	316.360	4.968	30	40	DJEB	
Cc1nc(SCc2ccccc2C#N)n(C2CCCC2)c1C	6657493	GHLWNYOMXVTLHF-UHFFFAOYSA-N	311.454	4.779	30	40	DJEB	
C=CCc1cc(/C=N/c2cccc(Cl)c2)cc(OCC)c1O	408848813	VWIUSRQEAJXGKS-UDWIEESQSA-N	315.800	4.923	30	40	DJEB	
N#Cc1c(/N=C\c2c[nH]c3ccccc23)sc2c1CCCC2	102050552	ARCUDLZSQGILCL-NHDPSOOVSA-N	305.406	4.730	30	40	DJEB	
CCCCCCCCCCCCS[C@H]1CCS(=O)(=O)C1	100838835	ZYABPBGMFZPRAG-INIZCTEOSA-N	320.564	4.828	30	40	DJEB	
C=CCCC(=O)c1ccc(COc2cc(F)ccc2F)cc1	575358041	FOJPVTOINSIBLA-UHFFFAOYSA-N	302.320	4.693	30	40	DJEB	
CCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C	60292359	HYPHVSJUVHDHIL-UHFFFAOYSA-N	314.534	4.937	30	40	DJEB	in-vitro
CC[C@H](C)Oc1ccc(/C=N/Nc2ccccc2)cc1Cl	409012462	KGAQGOMWVKHHSZ-HCZVKUGISA-N	302.805	4.963	30	40	DJEB	
CCOc1cc2c(cc1/C=N\c1cccc3ccccc13)OCO2	409093525	AKJZNZNNOWFNCM-MTJSOVHGSA-N	319.360	4.718	30	40	DJEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1	4263153	XQOCAPRPFHAHGS-KPKJPENVSA-N	303.317	4.644	30	40	DJEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccc2ccccc12	4613825	ULXFPRZPPXRAJX-VAWYXSNFSA-N	303.317	4.644	30	40	DJEB	
Cc1ccc(/C(=C/C(=O)C(F)(F)F)Nc2ccccc2)cc1	5797176	NHDJOBCUZRUFTO-PTNGSMBKSA-N	305.299	4.579	30	40	DJEB	
C=CCSc1ccccc1C(=O)NCc1ccc(Cl)cc1	219799613	IWQDQJKPCVRZOJ-UHFFFAOYSA-N	317.841	4.548	30	40	DJEB	
CC(C)[C@H](C(=O)Nc1ccc(C#N)cc1)c1ccc(Cl)cc1	6880852	UDNSHPJMQWSGFT-KRWDZBQOSA-N	312.800	4.590	30	40	DJEB	
Cc1noc2c1[C@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2	13692168	NBRXGZWLQAZBLZ-SFHVURJKSA-N	322.408	4.671	30	40	DJEB	
C=C1CC[C@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CC[C@@H](C)CCO	77257183	GTIFKCGLBKITLG-QBMUGXQSSA-N	306.490	4.763	30	40	DJEB	biogenic,in-vitro
COc1ccc(/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)cc1	408738071	MUIIPWFXKQFHKF-LPYMAVHISA-N	322.383	4.992	30	40	DJEB	
CCc1ccccc1/N=C/c1cccn1-c1ccc(N(C)C)cc1	408949702	BUSMTQMUUAMPPW-CJLVFECKSA-N	317.436	4.856	30	40	DJEB	
O=C(/C=C/c1cccnc1)c1ccccc1OCc1ccccc1	4172212	SCRGISMWGLTKEM-OUKQBFOZSA-N	315.372	4.557	30	40	DJEB	
COc1ccccc1/C(C)=N/Nc1nc(-c2ccccc2)cs1	7350044	JDIUMQDWTNGIOM-DEDYPNTBSA-N	323.421	4.655	30	40	DJEB	
COc1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2Cl)cc1	18115536	FJABHOFPDFFYEN-CMDGGOBGSA-N	322.191	4.811	30	40	DJEB	
N#Cc1ccccc1-c1ccc(C[n+]2ccc3ccccc3c2)cc1	74181504	AUJHVLGJRQUOPL-UHFFFAOYSA-N	321.403	4.714	30	40	DJEB	
O/N=C1/CC/C=C/CC/C=C/CC[C@H]1N1CCc2ccccc2C1	100976941	FRGAPLZVBMADLW-SHJPLPBBSA-N	324.468	4.710	30	40	DJEB	
CCc1cccc2c(C#N)cn(CCCOc3ccccc3C)c12	6945259	UOOYUJGHBSJAEP-UHFFFAOYSA-N	318.420	4.853	30	40	DJEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(OC(C)(C)C)cc1	95631431	YPDBGPQTKMJKJA-HKUYNNGSSA-N	302.458	4.793	30	40	DJEB	
Cc1ccc(N/N=C\c2c(C)nn(-c3ccc(C)cc3)c2C)cc1	408995458	AFXGNYYKKLTYBI-BKUYFWCQSA-N	318.424	4.552	30	40	DJEB	
CC(C)Oc1ccccc1/C=N/Nc1ccccc1C(F)(F)F	6376704	PGBWSEXOVBCGQQ-SRZZPIQSSA-N	322.330	4.939	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1F	7336049	BLYUPXWXZASFBW-SOFGYWHQSA-N	324.273	4.749	30	40	DJEB	
Cc1ccc(/C=C\C(=O)c2ccc(Br)cc2)cc1	8617631	YSOQBFSBVMUAOS-WDZFZDKYSA-N	301.183	4.654	30	40	DJEB	
O=C(/C=C/c1ccc2ccccc2n1)c1ccc2ccccc2n1	34132905	CWWXNMSKETZGRF-WYMLVPIESA-N	310.356	4.679	30	40	DJEB	
COc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OC	409208854	ANGBUZCMPHZWHK-VXLYETTFSA-N	303.789	4.725	30	40	DJEB	
O=C(/C=C/Oc1ccc(Cl)cc1Cl)c1ccc(F)cc1	35586099	UQGKCQZPWUGMMJ-BQYQJAHWSA-N	311.139	4.908	30	40	DJEB	
C/C(=N/O)c1ccc2cc(Br)c3ccccc3c2c1	100134260	MNNDVSWQIULTHP-ZDLGFXPLSA-N	314.182	4.954	30	40	DJEB	in-vitro
CCCCCCCCCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	100978550	SIKHXUWFNZKNJL-UHFFFAOYSA-N	306.406	4.982	30	40	DJEB	
C/C=C1/C(=O)C[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	584567024	WDXRGPWQVHZTQJ-PXYKUDORSA-N	312.453	4.644	30	40	DJEB	
O=C1/C(=C\c2ccc(Br)cc2)CCc2ccccc21	1556896	MWRVIWQRUAVGJE-KAMYIIQDSA-N	313.194	4.662	30	40	DJEB	
C=CCOc1ccc(CNc2ccc(Cl)cc2)cc1OC	8113419	XMMMKHVGOUVGIN-UHFFFAOYSA-N	303.789	4.526	30	40	DJEB	
O/N=C/c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1	41127068	KIZNBHGXJNVVPD-REZTVBANSA-N	307.136	4.610	30	40	DJEB	
CC[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(C)O	72986288	GKWVJHHIDKWNKZ-STHVQZNPSA-N	316.485	4.659	30	40	DJEB	
CCOc1cccc(/C=N/c2cccc3c(C)cc(C)nc23)c1O	100248119	QTLWNRSRJCDGLP-CIAFOILYSA-N	320.392	4.707	30	40	DJEB	
Cc1c(C(C)C)c(=O)c2ccccc2n1CCCC(C)(C)C#N	574656994	TZRNBXRLNCDNMG-UHFFFAOYSA-N	310.441	4.763	30	40	DJEB	
C/C=C/C(=O)Oc1ccccc1/C=C/C(=O)CCCCCC	1575881	BZHUPZHDWXVKBD-RHBGODSXSA-N	300.398	4.721	30	40	DJEB	
CC(C)c1cc2c(cc1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2	13302375	YPWYNONCSGZEQQ-ICSRJNTNSA-N	300.442	4.725	30	40	DJEB	biogenic,in-vitro
CN1/C(=C/C=C/C(=O)c2ccccc2)C(C)(C)c2ccccc21	36293988	FWAPKZOTGYVZSA-IFIIVODNSA-N	303.405	4.737	30	40	DJEB	
CC1=C(C)C[C@H]2C(=O)C=C(c3ccc(C(C)C)cc3)C(=O)[C@H]2C1	100879847	MLMNLWHCQZYAKM-MOPGFXCFSA-N	308.421	4.708	30	40	DJEB	
Cc1cc(C(C)(C)C)cc(C)c1C(=O)[C@@H](C#N)C(=O)C(C)(C)C	101002326	XJWAYHHXRAWYEA-OAHLLOKOSA-N	313.441	4.539	30	40	DJEB	
COc1ccc(Cl)cc1/N=C/c1ccc2ccccc2c1O	409061125	VTMIYZRMSFAINI-RGVLZGJSSA-N	311.768	4.958	30	40	DJEB	
Oc1cccc(/C=N/c2ccc(Br)c(Cl)c2)c1	48456	NTDSVWZGGPZLQJ-LZYBPNLTSA-N	310.578	4.559	30	40	DJEB	
O=C1C(Cl)=CC(=NSc2ccc(Cl)cc2)C=C1Cl	266229	LUKOEFXDCIYHOM-UHFFFAOYSA-N	318.612	4.616	30	40	DJEB	
CCCCCCCCCCCC1=NC(C)(C)CN1C[C@@H](C)O	1854972	IXDCGKCZHSLDOF-QGZVFWFLSA-N	310.526	4.781	30	40	DJEB	
CCn1ncc(Cl)c1/C=C/C(=O)c1ccc2ccccc2c1	6556045	YEGNYZYJPHYPJQ-MDZDMXLPSA-N	310.784	4.606	30	40	DJEB	
Oc1ccccc1/N=C\c1ccc(/C=N/c2ccccc2O)cc1	18153196	VVMRPNQOQNNHGI-VOKWCDJLSA-N	316.360	4.599	30	40	DJEB	
C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO	31155251	FSLWKIHHQUNBQK-WZYDXASZSA-N	304.474	4.683	30	40	DJEB	biogenic,in-vitro
C=CCOc1ccc(Cl)cc1CNc1ccc(OC)cc1	409120197	VTPMOAZLGCFULM-UHFFFAOYSA-N	303.789	4.526	30	40	DJEB	
Clc1c(Cl)c(Cl)c(OC[C@@H]2CO2)c(Cl)c1Cl	2043366	PFDCHZHXWKDTRX-VKHMYHEASA-N	322.402	4.731	30	40	DJEB	
N#Cc1cn(C(=O)c2cc(Cl)ccc2Cl)c2ccccc12	226361464	BCGNTRDMAGOFEP-UHFFFAOYSA-N	315.159	4.508	30	40	DJEB	
CCn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21	409226944	WNVSOLFUVPWLIJ-YBFXNURJSA-N	320.421	4.717	30	40	DJEB	
CCCCCCCCCCCC1=NC(C)(C)CN1C[C@H](C)O	1768308	IXDCGKCZHSLDOF-KRWDZBQOSA-N	310.526	4.781	30	40	DJEB	
CCCCCCCCC(=O)NCCOc1ccc(Cl)cc1	3184313	LUXUUCANMYVGCF-UHFFFAOYSA-N	311.853	4.586	30	40	DJEB	
N#CCSc1nccc(/C=C/c2ccc(Cl)cc2Cl)n1	5344213	OPTLXRKMVPKHJP-DUXPYHPUSA-N	322.220	4.569	30	40	DJEB	
N#CCSc1ncnc2cc(-c3ccc(Cl)cc3)sc12	7778266	NKTDGUBWBNDHHA-UHFFFAOYSA-N	317.826	4.627	30	40	DJEB	
Cc1oc(C#N)cc1C(=O)N(C1CCCC1)[C@@H](C)c1ccccc1	591857621	IQZOJYCTRMLSPM-AWEZNQCLSA-N	322.408	4.606	30	40	DJEB	
C=C(C)COc1ccc2c(C)c(-c3ccccc3)c(=O)oc2c1	2130485	ITKVHWZSUKZFCF-UHFFFAOYSA-N	306.361	4.723	30	40	DJEB	biogenic
Cc1ccc(/N=C/c2c(C)c(Cl)c(C)c([N+](=O)[O-])c2O)cc1	15135106	VUFWQFGQNYLUNG-QGMBQPNBSA-N	318.760	4.630	30	40	DJEB	
COc1cc(/C=N\c2ccc(C(C)C)cc2)cc(OC)c1OC	102948725	BNJVKTRSEJDNPE-NDENLUEZSA-N	313.397	4.586	30	40	DJEB	
N#Cc1cc(-c2ccccc2)sc1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	108065374	NQZXIFLKNLFOAK-DUVNUKRYSA-N	322.433	4.661	30	40	DJEB	
Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/c2cccc(F)c2)o1	408961269	MALONOCTSBOFNH-SRZZPIQSSA-N	323.323	4.843	30	40	DJEB	
N#Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12	1385820	MODHLNQNVFFSNO-UHFFFAOYSA-N	321.689	4.569	30	40	DJEB	
C=CCOc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1	14833563	SFYKZXOMXJJSBK-DHZHZOJOSA-N	313.784	4.557	30	40	DJEB	
C[C@H](C#N)Sc1nc(-c2cccs2)c(-c2cccs2)[nH]1	23885370	NJBJDZNCMLPRMG-SECBINFHSA-N	317.464	4.871	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N\c2ccc3c(c2)Cc2ccccc2-3)cc1	104180830	MXWZUMQQPOAIOP-BKUYFWCQSA-N	314.344	4.917	30	40	DJEB	
CSc1ccccc1/N=C/c1ccc(N2CCCC2)c(F)c1	409099871	MGRKVRSMBZVSFK-DEDYPNTBSA-N	314.429	4.898	30	40	DJEB	
COc1ccc(/C=N/c2ccc(C)cc2C)cc1Br	320149	FKXJFTASRGUWIL-VCHYOVAHSA-N	318.214	4.825	30	40	DJEB	
Cc1cccc(-c2nc(C#N)c(NCc3ccc(Cl)cc3)o2)c1	536258	URUVWPPCIYHSSY-UHFFFAOYSA-N	323.783	4.787	30	40	DJEB	
Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(C)c1	557944	TXWDZOLSHSQHLT-GFCCVEGCSA-N	324.449	4.614	30	40	DJEB	
CCOS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C	1670428	BPNGKKNDMBIPMR-UHFFFAOYSA-N	312.475	4.782	30	40	DJEB	
Cc1ccccc1/C=C/C(=O)c1ccc(Br)cc1	32185668	SNTCDFZAEZCHBV-DHZHZOJOSA-N	301.183	4.654	30	40	DJEB	
[O-][N+](=Cc1ccc(OCc2ccccc2)cc1)c1ccccc1	104078423	KYLCJCDVBOKTOM-UHFFFAOYSA-N	303.361	4.527	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1F	7336074	VWTNSYYHODJTIV-FNORWQNLSA-N	324.273	4.749	30	40	DJEB	
CCCCCCCCCc1ccc(OCC(=O)OCC)cc1	100910804	BSPOTQBNEJBTGX-UHFFFAOYSA-N	306.446	4.922	30	40	DJEB	
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N[C@H](C)CC	537317	BERXMUABIYUQDN-CYBMUJFWSA-N	318.424	4.607	30	40	DJEB	
CCCC/N=C1\S/C(=C/c2cccs2)C(=O)N1CCCC	5552209	AWTZZVPSKHPPSY-JVCJPLAKSA-N	322.499	4.621	30	40	DJEB	
N#Cc1cccc(CN[C@H](Cc2ccccc2)c2ccccc2)c1	53098414	JPZRUBTWLMYHOE-JOCHJYFZSA-N	312.416	4.632	30	40	DJEB	
CC(=O)O[C@]12CC(C)(C)C[C@](C)(CC3=C1C(=O)CC(C)(C)C3)C2	345274	HFWRIABUPQZTEU-PMACEKPBSA-N	318.457	4.594	30	40	DJEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C	4743091	DNZAUZMYWADSJC-URNIPBEBSA-N	300.486	4.784	30	40	DJEB	biogenic
CC(C)(C)OC(=O)[C@@H](c1ccccc1)[C@@H](CC#N)c1ccccc1	5383683	QHZPTQSEPTUZJS-OALUTQOASA-N	321.420	4.809	30	40	DJEB	
COc1cccc(/C=N/c2ccc3c(c2)C(=O)c2ccccc2-3)c1	8130338	XMCPIYGOMXJUIM-LPYMAVHISA-N	313.356	4.657	30	40	DJEB	
N#Cc1ccc(CSCc2csc(-c3ccco3)n2)cc1	12935764	UTQXYNPCOGFRHU-UHFFFAOYSA-N	312.419	4.708	30	40	DJEB	
CC(C)(C)C1CCC2(CC1)[C@H](C#N)[C@@]2(C#N)C(=O)c1ccccc1	125945	KUARLEDXBILAQF-BLVDZXQRSA-N	320.436	4.755	30	40	DJEB	
COc1ccc(/C(C)=N/NCc2c(Cl)cccc2Cl)cc1	13586059	UVDRQGPARSTRPD-RGVLZGJSSA-N	323.223	4.516	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)cc2Cl)s1	18324588	WUBDEBMJRSRELF-MKMNVTDBSA-N	301.154	4.714	30	40	DJEB	
CCCCC1CCC(c2nc(C#N)c(N3CCCC3)o2)CC1	27344979	KEKFQMBKAQETOD-UHFFFAOYSA-N	301.434	4.610	30	40	DJEB	
C=CCSc1ncc(-c2ccccc2)n1Cc1ccccc1	44085421	ZDJDZGNJEKSKLP-UHFFFAOYSA-N	306.434	4.877	30	40	DJEB	
COc1cccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)c1O	51330034	QHDWXDBCWOXHSO-VMPITWQZSA-N	323.175	4.604	30	40	DJEB	
O/N=C(C(=N/c1ccccc1)\c1ccccc1)/c1ccccc1	104110520	MRBGKLCHXYUXAZ-WRBBJXAJSA-N	300.361	4.686	30	40	DJEB	
C=CCCCCCCCCC(=O)OCc1ccc2c(c1)OCO2	1711317	CBEMDLAFWIVOMT-UHFFFAOYSA-N	318.413	4.765	30	40	DJEB	
Cc1cc(/N=C/c2c[nH]c3ccccc23)ccc1Br	3233313	WZCYHHKYTHBOHS-GIJQJNRQSA-N	313.198	4.989	30	40	DJEB	
CC(C)=C1CC[C@H](C)C/C1=N\OC(=O)c1c(F)cccc1F	5211757	XQRHDRXMVNCQQJ-QCHJOQBPSA-N	307.340	4.634	30	40	DJEB	
CCOc1cccc(/C=N/c2ccc(C(F)(F)F)cc2)c1O	5287201	WZJKXXFZPNWDTI-KEBDBYFISA-N	309.287	4.560	30	40	DJEB	
FC(F)Oc1cccc(/C=N/Nc2ccc3ccccc3c2)c1	5447257	LERWAPFOHMIQOJ-CIAFOILYSA-N	312.319	4.887	30	40	DJEB	
C[C@@H]1CCCN(CCC(C#N)(c2ccccc2)c2ccccc2)C1	12857677	QIILCQMNALMCCF-LJQANCHMSA-N	318.464	4.618	30	40	DJEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1c2ccccc2C=Cc2ccccc21	100971149	MJUOBRCUBSEVGO-FJFVSHFTSA-N	316.404	4.937	30	40	DJEB	
Cc1ccc(/N=C2\S/C(=C/c3ccccc3C)C(=O)N2C)cc1	408910399	ICIZEKHJVKVJOU-QHHAONBESA-N	322.433	4.537	30	40	DJEB	
CC(/C=C/c1ccccc1[N+](=O)[O-])=N\N=C\C=C/c1ccccc1	4530680	LDIRFNKQPXLQOP-WOOASYPXSA-N	319.364	4.768	30	40	DJEB	
Cc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1	13126883	FDTFHKCLUYOHHY-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(Cl)c(C)c2)cc1	51318923	CFRGQYXRQGRHOU-ZHACJKMWSA-N	315.800	4.856	30	40	DJEB	
O/C(Cc1c(F)cccc1Cl)=N/C1CCC(F)(F)CC1	330031961	GOZSPWNHNPMTKJ-UHFFFAOYSA-N	305.727	4.556	30	40	DJEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	4921425	NNJAFVSACXMXSE-PVXGZESHSA-N	314.469	4.579	30	40	DJEB	
CCCCc1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1	6386711	LHGVISMLUBIMKY-CCEZHUSRSA-N	309.409	4.846	30	40	DJEB	
N#Cc1ccccc1-c1ccccc1C(=O)NC1CCCCCC1	7278448	VAPSWJOLSMGVAJ-UHFFFAOYSA-N	318.420	4.678	30	40	DJEB	
CCCCCCCCNC(=O)c1ccc2sc(C)nc2c1	408979142	PABDMUWWZZHDNC-UHFFFAOYSA-N	304.459	4.695	30	40	DJEB	
C=CCc1cc(CNc2ccccc2)cc(OC)c1OCCC	409119315	WEXFCKAFUFSZDM-UHFFFAOYSA-N	311.425	4.825	30	40	DJEB	
CC(C)(C)C1CCC2(CC1)[C@@H](C(=O)c1ccccc1)C2(C#N)C#N	989021	NWFALZFSJRLFPN-KGXSXCIVSA-N	320.436	4.755	30	40	DJEB	
O=C1C=C(Sc2ccc3ccccc3c2)C(=O)c2ccccc21	1763904	XHVMRUYTTMKMER-UHFFFAOYSA-N	316.381	4.895	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2)cc1	51318844	MCBNTPQRHMRLQU-VAWYXSNFSA-N	301.773	4.547	30	40	DJEB	
Cc1ccoc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	226759203	GLVRFZJGVNIZOM-SFHVURJKSA-N	322.408	4.810	30	40	DJEB	
N#Cc1ccccc1CO/N=C/c1ccc(-c2cccc(F)c2)o1	408597103	VWMZDNBCDMBGNR-WSDLNYQXSA-N	320.323	4.508	30	40	DJEB	
CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1ccc2ccccc2c1	1422990	NTBRYQXFCMFUEN-INIZCTEOSA-N	320.388	4.514	30	40	DJEB	
Cc1ccc(C(=O)O/N=C2/CCC/C2=C\c2ccccc2)cc1	17194609	JFHSIFOBUNRDQH-BXNGOJHRSA-N	305.377	4.775	30	40	DJEB	
N#Cc1ccccc1-c1ccc(/C=C2\Cc3ccccc3C2=O)o1	409370686	AHZITNATRTYXML-FOWTUZBSSA-N	311.340	4.641	30	40	DJEB	
Cc1cc2ncn(/N=C/c3ccc(-c4ccccc4)o3)c2cc1C	532758	MCVVPKRSPBWEBC-WSDLNYQXSA-N	315.376	4.795	30	40	DJEB	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N/O)CC[C@@]43C)[C@H]1CC/C2=N\O	4027964	VSOSHXRSNPGDSE-YQBBRUCWSA-N	318.461	4.690	30	40	DJEB	biogenic
CC(C)c1ccc(C(=O)/C=C/Nc2ccc(N(C)C)cc2)cc1	51318641	PHIURPMGKKJTAQ-BUHFOSPRSA-N	308.425	4.685	30	40	DJEB	
O/N=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12	100250064	LXWSIAGOPABWSX-JAIQZWGSSA-N	311.768	4.880	30	40	DJEB	
O=C1C(=C2SCCS2)CCC[C@]12C[C@H]2c1ccccc1	1457664	RAEVWDFZHYDLBX-WMLDXEAASA-N	302.464	4.605	30	40	DJEB	
C=C(C)CN(CC(=C)C)SC(=S)N(CC(=C)C)CC(=C)C	1678122	HQXQMJSRQXZSRY-UHFFFAOYSA-N	324.559	4.828	30	40	DJEB	
CCCCC[C@@H](CN(C)C)C(/C=C/c1ccccc1Cl)=N\O	5385203	GCWDISGKPGMZSJ-ZWIZDPGDSA-N	322.880	4.942	30	40	DJEB	
C[C@]1(c2ccc(C#N)cc2)Nc2ccc(Cl)cc2[C@@H]2OCC[C@@H]21	14944435	BCQBKFAFNVIXKK-YTQUADARSA-N	324.811	4.630	30	40	DJEB	
CCCC[C@H](CC)[C@H](O)C#Cc1ccccc1OC(F)(F)F	95633914	JCVGDWUHVVMJDX-DZGCQCFKSA-N	314.347	4.514	30	40	DJEB	
Fc1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1Cl	408960442	LUDNGYJWBMCSER-UDWIEESQSA-N	302.780	4.830	30	40	DJEB	
C(=N\Nc1nc2ccccc2s1)\c1cccc2ccccc12	4523133	XNHQMOOJQSXYHW-UNOMPAQXSA-N	303.390	4.896	30	40	DJEB	
O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1	6048579	LNEZTKUQRMMYTN-RUDMXATFSA-N	321.254	4.510	30	40	DJEB	
c1ccc2c(c1)SCC/C2=N\Nc1ccc2ccccc2n1	58645960	VQKBKDQVIJEUMR-CAPFRKAQSA-N	305.406	4.547	30	40	DJEB	
CCCCCCCCCCOc1ccc(C(=O)OC)c(O)c1	100925799	XMPPQOAGVOMCOL-UHFFFAOYSA-N	308.418	4.698	30	40	DJEB	
Fc1cccc(Cl)c1/C=N\Nc1ccc(C(F)(F)F)cc1	408936772	PWBWJNXJIRSWOF-ZBKNUEDVSA-N	316.685	4.944	30	40	DJEB	
C=CCCCCCCCCC(=O)Nc1ccccc1C(=O)OC	4659270	BLQSTFAGWZIACF-UHFFFAOYSA-N	317.429	4.719	30	40	DJEB	
COc1ccc(/C=N/c2cc(C)ccc2C)cc1Br	5379815	AGTDCZLIFLRSGU-VCHYOVAHSA-N	318.214	4.825	30	40	DJEB	
Cc1c(/C=C2\Sc3ccccc3C2=O)c2ccccc2n1C	408820025	UQZPHLQWXFRNLS-WQRHYEAKSA-N	305.402	4.816	30	40	DJEB	
O=C1C(=C2SCCS2)CCC[C@@]12C[C@H]2c1ccccc1	1457666	RAEVWDFZHYDLBX-YOEHRIQHSA-N	302.464	4.605	30	40	DJEB	
CCOc1ccccc1/C=N/Nc1cc(C)nc2ccc(C)cc12	5006958	KEZHGZQPCVWTLX-FYJGNVAPSA-N	319.408	4.696	30	40	DJEB	
Cc1ccc(/C=C/C(=O)c2sc(-c3cccnc3)nc2C)cc1	6487041	DQVSOUAMHBJMKT-MDZDMXLPSA-N	320.417	4.718	30	40	DJEB	
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(-c3ccccc3)c21	1626801	DJPKUBKDRCRYKZ-UHFFFAOYSA-N	323.351	4.719	30	40	DJEB	
C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1	4578504	IUJANYKPUDGDSI-CPNJWEJPSA-N	305.337	4.584	30	40	DJEB	
C=CCOc1ccc(/C=N/c2ccc(OC)cc2)cc1Cl	8116544	VHQGXXNJEUWYNW-XDHOZWIPSA-N	301.773	4.664	30	40	DJEB	
O=C(/C=C\c1ccccc1)C[C@H](c1ccccc1)N1CCCCC1	16892849	GMHXCYBKRIQGOF-KSAKKHMLSA-N	319.448	4.886	30	40	DJEB	
N#Cc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(N)c1	225497746	WBYRSXRTUFXUGB-UHFFFAOYSA-N	301.349	4.676	30	40	DJEB	
CSc1ccccc1/N=C/c1cc(C)n(-c2ccccn2)c1C	409243311	XIGZCBKJHPSOBO-FYJGNVAPSA-N	321.449	4.962	30	40	DJEB	
N#C[C@H](C(=O)c1coc2ccccc12)c1nc2ccccc2s1	89866678	FEHFJRUNFDEQJI-GFCCVEGCSA-N	318.357	4.533	30	40	DJEB	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)s1	95117784	ZLCMQEHBMQQAAT-GFCCVEGCSA-N	308.406	4.585	30	40	DJEB	
Cc1nn(Cc2ccccc2)c(C)c1/C=N\c1ccc(Cl)cc1	100263183	UZGPQUUZFZUFSH-MTJSOVHGSA-N	323.827	4.952	30	40	DJEB	
C=CCSc1ccccc1C(=O)Nc1cc(C)ccc1OC	219800521	INLPDTHATYXRCW-UHFFFAOYSA-N	313.422	4.534	30	40	DJEB	
CCOc1cccc(/C=N/c2cc(C)c(Cl)cc2OC)c1O	5288240	UHYFRGXAANBRJF-VXLYETTFSA-N	319.788	4.512	30	40	DJEB	
O/N=C(/c1ccc(F)cc1)[C@H]1C[C@H]1c1c(F)cccc1Cl	5670416	JCXMNOYJSMDBBD-RFNQNWDASA-N	307.727	4.600	30	40	DJEB	
COc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1OC	8367837	QQTRRAFYDHJNHK-VXLYETTFSA-N	303.789	4.725	30	40	DJEB	
O=C(O)c1ccc(/N=C/c2cccn2-c2ccccc2)cc1Cl	59250399	AIKMUBQZRWEVID-UDWIEESQSA-N	324.767	4.580	30	40	DJEB	
CCCN(/C=N/c1sc2c(c1C#N)CCCCC2)CCC	100795535	LOZVQUBWZGODMC-CPNJWEJPSA-N	303.475	4.670	30	40	DJEB	
CCCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12	4675090	XXSIJCBELMBNQW-UHFFFAOYSA-N	320.440	4.832	30	40	DJEB	
CCCCCOc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1	5605494	HBQMFEDBYAQPCL-XSFVSMFZSA-N	322.412	4.578	30	40	DJEB	
N#Cc1c(F)cccc1N1CCC[C@@H]1c1nc2ccccc2s1	7903042	FLXPBFKXLWGULR-MRXNPFEDSA-N	323.396	4.649	30	40	DJEB	
C/C(=N\N=C(\S)Nc1ccccc1C)c1cc2ccccc2o1	13865467	GRIGWBIWQDASMQ-DEDYPNTBSA-N	323.421	4.863	30	40	DJEB	
Cc1cc(/C=N/Nc2ccccc2)c(C)n1-c1ccc(F)cc1	408737506	BYNIGRCZYNKAIS-FYJGNVAPSA-N	307.372	4.679	30	40	DJEB	
Cc1ccc(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl	409066247	KPQXLAXTXVDRCK-IUXPMGMMSA-N	309.152	4.961	30	40	DJEB	
CS(=O)(=O)OCCCCCCCCCCC[C@@H]1C=CCC1	5641611	SQNFGGNUBNRUQG-QGZVFWFLSA-N	316.507	4.830	30	40	DJEB	
Cc1ccc(C)c(/C=N/Nc2ccnc3cc(Cl)ccc23)c1	12524937	LMJOHBIEYLNRDV-SRZZPIQSSA-N	309.800	4.951	30	40	DJEB	
Cc1ccc(C)n1-c1ccc(/N=C\c2ccc([N+](=O)[O-])cc2)cc1	12934192	KJKGVULYKUEDGX-MOSHPQCFSA-N	319.364	4.753	30	40	DJEB	
COc1cccc(N/C=C/C(=O)c2ccc(Cl)c(Cl)c2)c1	409179844	NZLNEXFVUXHISJ-BQYQJAHWSA-N	322.191	4.811	30	40	DJEB	
Cc1ccc(-c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc1	1458695	GLSIAGVHZXCBAV-AWEZNQCLSA-N	303.365	4.695	30	40	DJEB	
O=C(/C=C\c1ccc(Br)cc1)c1ccc(Cl)cc1	16980992	ZSTZCXBJHPAPIQ-KMKOMSMNSA-N	321.601	4.999	30	40	DJEB	
C=C(C)COc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O	545024	IRNNOQFHAJKRRL-SXGWCWSVSA-N	312.390	4.628	30	40	DJEB	
Cc1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1	551404	PDWAHFSCDAGTRY-UHFFFAOYSA-N	323.783	4.787	30	40	DJEB	
C=CCNc1nc(SCC=C)nc2c1sc1ccccc12	4092631	QMYQUBLUVIRERL-UHFFFAOYSA-N	313.451	4.721	30	40	DJEB	
COc1cccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)c1	6340904	YMJRBOPILVWPJK-VMPITWQZSA-N	307.176	4.898	30	40	DJEB	
Clc1ccc(/N=C\c2ccc(N3CCCC3)o2)cc1Cl	408845436	MWMLCOBEXQDRSJ-ZDLGFXPLSA-N	309.196	4.937	30	40	DJEB	
C/C(=N\Nc1ccc(Cl)c(Cl)c1)c1ccc(C#N)cc1	4924554	DAXAHRTYMWXTLK-VXLYETTFSA-N	304.180	4.701	30	40	DJEB	
CCOc1ccc2c(c1)O/C(=C\c1ccc(C(C)C)cc1)C2=O	11869277	JKRAUJIHEQQICO-ODLFYWEKSA-N	308.377	4.825	30	40	DJEB	
COc1cccc(C(=O)/C=C/c2ccccc2C(F)(F)F)c1	57437935	UAHVTPOMQNJCJU-MDZDMXLPSA-N	306.283	4.610	30	40	DJEB	
C=C(C)COc1cccc(C(=O)N[C@@H](CC)c2ccc(C)cc2)c1	219790135	KGQKQTDEIXTZTI-FQEVSTJZSA-N	323.436	4.831	30	40	DJEB	
Cc1ccc(OCCn2c(C)c(C#N)c3ccccc32)cc1C	555450	BZTALJMXYRKDJK-UHFFFAOYSA-N	304.393	4.517	30	40	DJEB	
CCOc1ccccc1/C=N/Nc1cc(C)c2cccc(C)c2n1	5006915	JZKOKMBLWNIVDV-FYJGNVAPSA-N	319.408	4.696	30	40	DJEB	
CCOc1ccc(C(=O)/C=C\c2ccc(N(CC)CC)cc2)cc1	5012008	GFOSXIUDOATVLA-SXGWCWSVSA-N	323.436	4.828	30	40	DJEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1ncc(Cl)cc1Cl	6536971	ZUVVPOWAETZOQY-UFWORHAWSA-N	319.195	4.624	30	40	DJEB	
N#Cc1cccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)c1	7956077	RGJCMLLDJXTPOB-UHFFFAOYSA-N	322.751	4.724	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC/C(C)=C\C(=O)O	31159186	SLMFLTPPPXRYHP-HPYFLAFJSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
CC(=O)O[C@@]12CC(C)(C)C[C@](C)(CC3=C1C(=O)CC(C)(C)C3)C2	101565677	HFWRIABUPQZTEU-VQTJNVASSA-N	318.457	4.594	30	40	DJEB	
CCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)CC)C2	576108	FCGBEFFZNLKTJP-LLVKDONJSA-N	304.459	4.509	30	40	DJEB	
CCCc1ccc(O)c(/N=C/C=C/c2ccccc2[N+](=O)[O-])c1	4132720	VYIAETQJLRKZAX-ULTSXYGHSA-N	310.353	4.669	30	40	DJEB	
CC(C)C/C(=N\N=c1\sc2ccccc2n1C)c1ccccc1	33631067	RRGHSUYPIGNWQQ-WMPBZCDFSA-N	323.465	4.591	30	40	DJEB	
N#Cc1ccc(-c2cccs2)nc1SCc1ccccc1	72265529	GSCPYWJQMXJMEM-UHFFFAOYSA-N	308.431	4.974	30	40	DJEB	
c1ccc(/N=N\C(=N/Nc2ccccn2)c2ccccc2)cc1	85874466	WYVPQXUKAWCQMU-IDDDKKPMSA-N	301.353	4.639	30	40	DJEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc(Cl)c(Cl)c1	664444983	PJWPCLPUTPLRGU-TXEJJXNPSA-N	311.212	4.708	30	40	DJEB	
CCCOc1ccc(/C=N/c2ccccc2)cc1Br	6941755	QFEIECMLOXLBMY-LDADJPATSA-N	318.214	4.989	30	40	DJEB	
C=CCOc1c(Cl)cc(CNC2CCCCCC2)cc1OC	7525137	WJLZWLIBNVJZOG-UHFFFAOYSA-N	323.864	4.726	30	40	DJEB	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(=O)O)C(C)(C)CCC1=O	77312174	GGCUJPCCTQNTJF-VOYGUGQBSA-N	314.425	4.782	30	40	DJEB	in-vitro
CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccncc3)c2C#N)C1	409077872	ARBXIDVWVODHIV-OFJBCHTGSA-N	323.465	4.916	30	40	DJEB	
N#Cc1nc(-c2cccs2)oc1NCc1ccccc1Cl	529082	FGXWBLXCXQROSF-UHFFFAOYSA-N	315.785	4.540	30	40	DJEB	
CCc1nc(SCc2ccccc2)c(C#N)c2c1CCCC2	86783	YWZJABAZIJRSPK-UHFFFAOYSA-N	308.450	4.687	30	40	DJEB	
C=C[C@@](C)(O)CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C	3947462	XVULBTBTFGYVRC-APQLOABGSA-N	308.506	4.697	30	40	DJEB	biogenic,in-man
CCc1ccc(/N=C/c2cc(Br)ccc2OC)cc1	8084455	MCIMKQUAANKDJU-WOJGMQOQSA-N	318.214	4.771	30	40	DJEB	
N#Cc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1	304005	AKBOJAOKWWNMOJ-UHFFFAOYSA-N	314.344	4.603	30	40	DJEB	
CCC1CCC(=NNC(=S)Nc2c(C)cccc2C)CC1	4871678	PSUWPFLLVZAVDT-UHFFFAOYSA-N	303.475	4.546	30	40	DJEB	
O=C(/C=C/Nc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1	9553574	VLKYPRNKORRADC-BQYQJAHWSA-N	310.155	4.941	30	40	DJEB	
COc1ccc(/C=C2/CCCC(=C(SC)SC)C2=O)cc1	33426762	RWQFPXLCBLXEGT-QBFSEMIESA-N	320.479	4.769	30	40	DJEB	
CC(C)(C)c1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1	6048636	PYDCLHKJDJWDKG-AWNIVKPZSA-N	309.365	4.788	30	40	DJEB	
C=CCOc1ccc(CNC2CCCCCCC2)cc1OCC	7523417	QNVVTSSMFDBBOM-UHFFFAOYSA-N	317.473	4.853	30	40	DJEB	
Cc1cccc(/C=C2\C[C@@H](C)C/C(=C(/O)C(F)(F)F)C2=O)c1	409358081	JTZDLMLAHJQZAY-OLNPETOVSA-N	310.315	4.752	30	40	DJEB	
CCCCC[C@@H](CN(C)C)C(=O)/C=C/c1ccc(Cl)cc1	1725848	NDWGHLKOVFUSPK-ISBHARSQSA-N	307.865	4.680	30	40	DJEB	
N#Cc1cccc(C(=O)Oc2ccc3oc4ccccc4c3c2)c1	3518827	QVNKHCMBXDUHHW-UHFFFAOYSA-N	313.312	4.677	30	40	DJEB	
Fc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)cc1	4921902	IGWDJBWMWDSHKY-PXLXIMEGSA-N	302.352	4.697	30	40	DJEB	
CCOc1ccc(Cl)cc1/C=C/C(=O)c1ccc(OC)cc1	7939525	ZAMVKRWUQPHPPQ-UXBLZVDNSA-N	316.784	4.643	30	40	DJEB	
CC(C)Oc1ccccc1/C=N/Nc1nc2ccccc2s1	57407530	SVTHDTSPFDXLMO-WOJGMQOQSA-N	311.410	4.530	30	40	DJEB	
C=CCSc1ccccc1C(=O)Nc1cccc(OCC)c1	219812911	BCPCDRJJRNXQDX-UHFFFAOYSA-N	313.422	4.616	30	40	DJEB	
Cc1ccc(/N=C\c2cccn2-c2ccc(N(C)C)cc2)c(C)c1	408953164	OOVGFJBCGXDMLH-JCMHNJIXSA-N	317.436	4.911	30	40	DJEB	
Cc1nc2scc(C)n2c1/C=N/Nc1ccc2ccccc2c1	5071838	OATNFSZVRBMGCV-VXLYETTFSA-N	320.421	4.612	30	40	DJEB	
CCOc1ccc(N/C(S)=N\c2cccc3cnccc23)cc1	8687534	VLNSVTSRPOFHBE-UHFFFAOYSA-N	323.421	4.663	30	40	DJEB	
C[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(F)cc1	9090083	UBTAVUFTDVTGTN-FKIZINRSSA-N	322.383	4.658	30	40	DJEB	
O=C(/C=C/c1ccc(OCc2cscn2)cc1)c1ccccc1	12755390	BFGFASLETFDMEL-DHZHZOJOSA-N	321.401	4.618	30	40	DJEB	
O=C(/C=C\Nc1ccc(O)cc1)c1ccc(-c2ccccc2)cc1	104724608	DEDNFZARISELLQ-PFONDFGASA-N	315.372	4.868	30	40	DJEB	
O=C(O)c1cccc(/N=C/c2cccn2-c2ccc(Cl)cc2)c1	408856301	JVTLVOKEOZAHMZ-UDWIEESQSA-N	324.767	4.580	30	40	DJEB	
Cc1cc(N2CCCC2)ccc1/C=N/c1ccc(F)cc1F	1095141	NJTFNNKLALZVSA-CIAFOILYSA-N	300.352	4.624	30	40	DJEB	
Oc1ccccc1/N=C/c1ccc(/C=N/c2ccccc2O)cc1	18051669	VVMRPNQOQNNHGI-JFMUQQRKSA-N	316.360	4.599	30	40	DJEB	
Cc1cc2c(cc1C)/C(=N/c1ccc(F)cc1F)NC(C)(C)C2	49757592	GZVSIVBPAUHVJG-UHFFFAOYSA-N	314.379	4.584	30	40	DJEB	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1cccc(Cl)c1Cl	296965	JOJSBQKKRXQAKG-CAOOACKPSA-N	309.152	4.961	30	40	DJEB	
COc1ccc(C(=O)/C=C/C(C)=C/c2ccccc2)cc1OC	60058955	DDZHTVGVKBMWEB-PXELCPQFSA-N	308.377	4.546	30	40	DJEB	
CN(CC#CCC(c1ccccc1)c1ccccc1)C(C)(C)C	4828695	HFBVLGXCYLGKMD-UHFFFAOYSA-N	305.465	4.942	30	40	DJEB	
C=CCCCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1	6692218	LWMVALWFHQJPNW-UHFFFAOYSA-N	304.390	4.840	30	40	DJEB	
CCCCCCCCCCC(=O)Nc1ccc(C(=O)OC)cc1	8452143	UEFGMPYZRHWNGH-UHFFFAOYSA-N	319.445	4.943	30	40	DJEB	
N#Cc1cccnc1NCCC(c1ccccc1)c1ccccc1	24106641	MONIMWSQWDOTJG-UHFFFAOYSA-N	313.404	4.587	30	40	DJEB	
CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1OC	59109323	XZVBQIBQOUENRF-YBFXNURJSA-N	303.789	4.806	30	40	DJEB	
Cc1ccc(/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(O)c1	100933840	ZYQYTZAULAVREW-YBFXNURJSA-N	322.320	4.619	30	40	DJEB	
CCCn1c(/N=C/c2cc(Cl)ccc2O)nc2ccccc21	499871	MJRIVPZDCZOEOV-YBFXNURJSA-N	313.788	4.556	30	40	DJEB	
N#Cc1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1	3348303	BXYQJEDRMHQBMT-UHFFFAOYSA-N	314.344	4.603	30	40	DJEB	
CCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1O	6958856	FININDWONNNMPP-VXLYETTFSA-N	303.789	4.812	30	40	DJEB	
Cc1ccc(-c2ccsc2C(=O)Nc2ccc(C#N)cc2)cc1	14634301	OTNCCNGLDZZQLI-UHFFFAOYSA-N	318.401	4.848	30	40	DJEB	
C=CCOc1c(CC=C)cc(CNc2ccccc2)cc1OCC	409121704	ZNCSLOPUPNDITD-UHFFFAOYSA-N	323.436	4.991	30	40	DJEB	
Cc1cc(/C=N/c2cccc(Cl)c2)c(C)n1-c1ccccn1	409243449	YRLVDQBTUCDZLU-CIAFOILYSA-N	309.800	4.893	30	40	DJEB	
Oc1ccccc1/N=C/c1ccc(/C=N/c2ccccc2O)s1	169502984	RHJIOVOWEUNXJD-AYKLPDECSA-N	322.389	4.661	30	40	DJEB	
CCN(CC)CC#CCC(C)(c1ccccc1)c1ccccc1	2270285	SMEHUBTZJNZVHX-UHFFFAOYSA-N	305.465	4.728	30	40	DJEB	
C=CCOc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1	223098506	LIUNLUOIYUKTSK-UHFFFAOYSA-N	321.420	4.702	30	40	DJEB	
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S)n2)cc1	289894	KQMSDUBWVYUTPO-UHFFFAOYSA-N	302.402	4.884	30	40	DJEB	
N#CCCN(C(=S)Nc1ccccc1Cl)C1CCCCC1	3179777	JJRDOVZZEWVBJC-UHFFFAOYSA-N	321.877	4.585	30	40	DJEB	
Fc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1	4921574	GALQHQGNSSZSIW-PXLXIMEGSA-N	304.368	4.866	30	40	DJEB	
C(=N/Nc1nc2ccccc2s1)\c1cccc2ccccc12	5604981	XNHQMOOJQSXYHW-XDHOZWIPSA-N	303.390	4.896	30	40	DJEB	
CCCCCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1	6592266	MJICOPQPSOPFKF-ZRDIBKRKSA-N	313.353	4.817	30	40	DJEB	
Cc1cccc(-n2c(C)cc(/C=N/c3ccccc3O)c2C)c1	16349898	HGFRCWTUKCQVDI-FYJGNVAPSA-N	304.393	4.859	30	40	DJEB	
Cc1ccc(Nc2oc([C@H]3C[C@H]3c3ccccc3)nc2C#N)cc1	96346048	GQYGDIQXQWUMAL-IRXDYDNUSA-N	315.376	4.869	30	40	DJEB	
O=C1CCCC/C1=C/Nc1ccc(Br)c(Cl)c1	209975252	KZEQNWOJEDUWFJ-HJWRWDBZSA-N	314.610	4.541	30	40	DJEB	
C/C(=N/Nc1nc2ccccc2n1C)c1ccc(C(C)(C)C)cc1	408665636	UNDSMVWIDZIWTQ-HMAPJEAMSA-N	320.440	4.707	30	40	DJEB	
O=C(O/N=C(/Cc1ccccc1)c1cccs1)c1ccccc1	409053823	QLPXTNNAEIGHPS-JZJYNLBNSA-N	321.401	4.552	30	40	DJEB	
C=CCc1cc(CNc2cccc(C)c2C)cc(OC)c1OC	409122296	XLUNGNCNEIEHSN-UHFFFAOYSA-N	311.425	4.661	30	40	DJEB	
N#Cc1c(Cl)nc(Nc2cccc(F)c2)c(Cl)c1Cl	92685	CSGUZMMNSFWJKD-UHFFFAOYSA-N	316.550	4.796	30	40	DJEB	
COc1ccc(N/C(=N/c2ccccc2)c2ccc(O)cc2)cc1	6274996	NVGFOOAPCMBLCV-UHFFFAOYSA-N	318.376	4.591	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1	8480905	WZHXICORDOTQBR-UHFFFAOYSA-N	303.361	4.657	30	40	DJEB	
CC(=O)c1ccc(N/C(C)=C2/Sc3ccccc3C2=O)cc1	100094976	OLSNWCZDLXZHOE-WOJGMQOQSA-N	309.390	4.521	30	40	DJEB	
CC1(C)C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21	5352534	NZLQBFFYNIFCHF-SDNWHVSQSA-N	307.349	4.542	30	40	DJEB	
Cc1cccc(/C=C/C(=O)c2ccc(Br)cc2)c1	6867143	GMPKYNGNGQVXRN-BJMVGYQFSA-N	301.183	4.654	30	40	DJEB	
COc1ccc(N/C=C/C(=O)c2ccc3ccccc3c2)cc1	100363718	BUBKOWQFJNTNNM-OUKQBFOZSA-N	303.361	4.657	30	40	DJEB	
Oc1ccc(/C=N/c2ccc(N3Cc4ccccc4C3)cc2)cc1	101631377	ZGNZPMVMLPRHHM-LPYMAVHISA-N	314.388	4.663	30	40	DJEB	
Cc1cc(O)cc2c1C(=O)/C(=C/c1cc(Cl)cc(Cl)c1)O2	72238410	SMGCMJSWHLEIHZ-RZNTYIFUSA-N	321.159	4.624	30	40	DJEB	
Cc1cc(C)nc(N/N=C2\CCCC\C2=C\c2ccccc2)n1	105868561	MPLQACKFDQFUJO-KJRSTNFNSA-N	306.413	4.519	30	40	DJEB	
C/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	575330191	JHVMEXGKKKDHDG-IHWYPQMZSA-N	310.106	4.666	30	40	DJEB	
Fc1c(F)c(F)c(/N=C/c2ccc3ncccc3c2)c(F)c1F	8687672	UJWMOBOEDPBFRG-HCGXMYGOSA-N	322.236	4.681	30	40	DJEB	
OC1=NC(=N\c2ccccc2O)/C(=C\C=C\c2ccccc2)S1	33558919	HOVPSCFSEMJZDZ-LVEAOLTQSA-N	322.389	4.680	30	40	DJEB	
CCOc1ccccc1/C=N/c1sc2c(c1C#N)CCCC2	5336729	FQUCAULYGQAXEZ-UDWIEESQSA-N	310.422	4.648	30	40	DJEB	
Cn1c(Cl)c(C(=O)/C=C/c2ccc(C#N)cc2)c2ccccc21	96319270	CNFCFBOAJKNGKD-ZHACJKMWSA-N	320.779	4.599	30	40	DJEB	
C=CCOc1cccc(NC(=S)Nc2ccc(Cl)cc2)c1	225464966	MQMNJGKGXWETOL-UHFFFAOYSA-N	318.829	4.714	30	40	DJEB	
C=C(C)CC1(c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	1425987	PQFXZSISLKPLTN-UHFFFAOYSA-N	310.780	4.623	30	40	DJEB	
Cc1cc(C)cc(-n2c(C)cc(/C=N/c3cccnc3)c2C)c1	100116877	JIEAEXMWHOVICA-WSDLNYQXSA-N	303.409	4.857	30	40	DJEB	
C/C(CCC(C)C)=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	6684044	JUMCSUQJECGNSB-VCHYOVAHSA-N	317.311	4.838	30	40	DJEB	
CC(=O)c1cc(C#N)c(SCc2ccc(C(C)C)cc2)nc1C	12803386	FLJBCLWVEZVLLH-UHFFFAOYSA-N	324.449	4.880	30	40	DJEB	
C#CCn1c(C(c2ccccc2)c2ccccc2)nc2ccccc21	13570031	SKTBXCRJDMJNMX-UHFFFAOYSA-N	322.411	4.850	30	40	DJEB	
CCCCCc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1	31867293	NVEAXVAIZWVNRT-NBVRZTHBSA-N	319.404	4.638	30	40	DJEB	
Cc1ccc(/N=C/c2cc(C)cc(Br)c2O)c(C)c1	100376107	CAHCREWUOFOMNS-GIJQJNRQSA-N	318.214	4.831	30	40	DJEB	
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N(C1CCCCC1)C1CCCCC1	100971186	WGDYUICNESCZSZ-IRCLTDAMSA-N	304.478	4.583	30	40	DJEB	
N#Cc1ccc2c(ccn2Cc2ccc(Cl)cc2Cl)c1	216945907	NWGSIWKITQJJIY-UHFFFAOYSA-N	301.176	4.868	30	40	DJEB	
CC(=O)/C=C(/C)Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1	13130974	SZWPHWKWYXYCHT-OWBHPGMISA-N	318.376	4.913	30	40	DJEB	
CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCCC1	30882465	LDKCRZIITDVWFJ-AOIWGVFYSA-N	316.489	4.594	30	40	DJEB	biogenic,in-vitro
CSc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1Cl	409108947	ZSFMIVHMZMYMKB-CXUHLZMHSA-N	306.774	4.721	30	40	DJEB	
Fc1ccc(/N=C/c2nc(-c3ccccc3)n3ccccc23)cc1	1236094	UUJYEPTXODFCAQ-HYARGMPZSA-N	315.351	4.891	30	40	DJEB	
CC(C)c1ccc(NC(=S)N/N=C2/CCCC[C@H]2C)cc1	103388660	YKNYKAVWSIIXCS-KMJMQOOCSA-N	303.475	4.663	30	40	DJEB	
C=C[C@](C)(O)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C	104877966	XVULBTBTFGYVRC-MEBIHWHUSA-N	308.506	4.697	30	40	DJEB	endogenous,in-man
O=C(Nc1ccc(Cl)cc1)O/N=C/c1ccc(Cl)cc1	3032891	DBEYUENPVRGEIN-RQZCQDPDSA-N	309.152	4.576	30	40	DJEB	
C=CCn1c(SCC(=C)C)nnc1-c1cc2ccccc2o1	4938343	OFENGUKZQXUNDU-UHFFFAOYSA-N	311.410	4.546	30	40	DJEB	
Cc1cccc(/C=C/C(=O)c2cccc(Br)c2)c1	6206959	JOQHSWKNAPUEHD-CMDGGOBGSA-N	301.183	4.654	30	40	DJEB	
C#CCOc1ccc(CNc2ccc(Cl)cc2)cc1Cl	6373389	MBJVKBYWPMGIII-UHFFFAOYSA-N	306.192	4.618	30	40	DJEB	
CCCCCCCCC(=O)Nc1ccc(C(=O)OCCC)cc1	8431324	YOQQDPOQSDRMOZ-UHFFFAOYSA-N	319.445	4.943	30	40	DJEB	
C[C@@H](CC#N)Sc1ccccc1NCc1ccccc1C#N	109002083	OHCVAZAHWKTEGX-AWEZNQCLSA-N	307.422	4.565	30	40	DJEB	
C=CCOC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1	226257877	BKTGUKHNHRZONN-GQCTYLIASA-N	323.175	4.996	30	40	DJEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(-c2ccsc2)cc1	952989517	HIWYPSUMLMKNRT-HDICACEKSA-N	309.434	4.738	30	40	DJEB	
C=C(C)COc1cccc(C(=O)Nc2ccccc2Cl)c1	8570598	YQGSWJZUZBQMLJ-UHFFFAOYSA-N	301.773	4.547	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/c2ccc(N(CC)CC)cc2)cc1	17024300	GFOSXIUDOATVLA-CXUHLZMHSA-N	323.436	4.828	30	40	DJEB	
COc1ccc(/C(=N\c2ccccc2)Oc2ccccc2)cc1	103742575	ZGQUBBPMIFLXKQ-QZQOTICOSA-N	303.361	4.853	30	40	DJEB	
Cc1cc(/C=N/Nc2ccccn2)c(C)n1-c1ccc(Cl)cc1	408737830	HSVCTMLJRMEXHT-CIAFOILYSA-N	324.815	4.589	30	40	DJEB	
C=CCOc1ccc(CNc2ccc(OC)cc2)cc1Cl	409121613	XCKPCJLBBITKGN-UHFFFAOYSA-N	303.789	4.526	30	40	DJEB	
CCCCCCCCC[n+]1cccc(C(=O)c2ccccc2)c1	1712161	ZFAGINMHPYVLGJ-UHFFFAOYSA-N	310.461	4.956	30	40	DJEB	
CC(C)(C)c1ccc(/C=[N+](/[O-])C(C)(C)C)c(C(C)(C)C)c1O	1716224	UENLIZGOGLIYMY-UDWIEESQSA-N	305.462	4.715	30	40	DJEB	
Oc1ccccc1C(=N/Nc1ccccc1)/N=N/c1ccccc1	4015785	ROJYQIGBALUKCN-YMGPPEANSA-N	316.364	4.950	30	40	DJEB	
Cc1cccc([N+](=O)[O-])c1/N=C/c1c(O)ccc2ccccc12	5755864	XWSZCAUKEYBQFD-YBFXNURJSA-N	306.321	4.513	30	40	DJEB	
N#Cc1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccn1	117580626	RJCJGBJRFPOMSU-UHFFFAOYSA-N	316.204	4.658	30	40	DJEB	
C=CCc1cc(C(=O)Nc2ccc(Cl)cc2C)ccc1OC	408705668	KXOKNDVNNBXOSV-UHFFFAOYSA-N	315.800	4.638	30	40	DJEB	
CCCCCCCCCC(=O)Nc1ccc(C)cc1[N+](=O)[O-]	8444588	UMLGUNXINHYEKH-UHFFFAOYSA-N	306.406	4.982	30	40	DJEB	
O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccn1	17124089	KJAMDALAYALIAS-SDNWHVSQSA-N	315.372	4.557	30	40	DJEB	
CCN(CC)c1ccc(/C=C2\Sc3ccccc3C2=O)cc1	33285284	JJJKYUNFYMLECP-AQTBWJFISA-N	309.434	4.862	30	40	DJEB	
ON=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1	254902723	DDTOPKBJUZVLHL-UHFFFAOYSA-N	323.192	4.792	30	40	DJEB	
COc1ccccc1Oc1ccc(/N=C/c2cccn2C)cc1	409086985	IEMDBQDYSRELSC-XSFVSMFZSA-N	306.365	4.577	30	40	DJEB	
CC(C)=CCOc1ccc2c(c1)O/C(=C\c1cccc(C)c1)C2=O	9577072	LVWZGBYVESBBGQ-NDENLUEZSA-N	320.388	4.956	30	40	DJEB	biogenic
COc1ccc(-c2nc(C#N)c(Sc3ccc(C)cc3)o2)cc1	27663326	NYHWKZMBRSMVTL-UHFFFAOYSA-N	322.389	4.682	30	40	DJEB	
CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCC	100076256	GXHWNTIZGWQXFA-UHFFFAOYSA-N	314.534	4.937	30	40	DJEB	
CC[C@@H](C)c1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1	409108792	VYXUWNLJQJDWHN-FIOICXDGSA-N	322.452	4.787	30	40	DJEB	
N#C[C@H]1c2ccccc2-c2ccccc2N1C(=O)c1ccccc1	1723246	WFDDVLVUEIUGCT-FQEVSTJZSA-N	310.356	4.579	30	40	DJEB	
N#CCCSc1ccccc1NC(=O)c1ccc(Cl)s1	3276687	YAHXKLXTHTWDBS-UHFFFAOYSA-N	322.842	4.660	30	40	DJEB	
O=C(/C=C/c1cc(Br)cs1)c1ccc(F)cc1	4276771	AVNHRWUYKJYYIL-AATRIKPKSA-N	311.175	4.546	30	40	DJEB	
Clc1cccc(/C=N/Nc2nc(-c3ccccc3)cs2)c1	5274513	YQLJLBATSVXDJF-VCHYOVAHSA-N	313.813	4.910	30	40	DJEB	
N#Cc1ccccc1OCc1nc2ccccc2c2ccccc12	7717800	UKYMQMYJLSWPEC-UHFFFAOYSA-N	310.356	4.839	30	40	DJEB	
CCCCCCCCP(=O)(N1C[C@@H]1CC)N1C[C@@H]1CC	104385473	OTYYVCQRIOKLHT-ACVRPFEBSA-N	300.427	4.728	30	40	DJEB	
C/N=C1\S[C@H](c2ccccc2)S[C@@H](c2ccccc2)N1C	12374300	NXRDHIHFDYSEAH-VAVLMQFESA-N	314.479	4.782	30	40	DJEB	
O=C(/C=C\c1ccccc1)C[C@@H](c1ccccc1)N1CCCCC1	16892852	GMHXCYBKRIQGOF-MTVZPNFRSA-N	319.448	4.886	30	40	DJEB	
CCCCOc1c(Br)cc(C(C)(C)C)cc1C#N	225292566	NIMVXQAYPFQCDZ-UHFFFAOYSA-N	310.235	4.797	30	40	DJEB	
COc1cccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)c1	408737570	DQRSPRAQEOTWTQ-KGENOOAVSA-N	304.393	4.853	30	40	DJEB	
CC(C)(C)c1nc2ccc(Br)cc2c(Cl)c1C#N	66331899	JTUOXYLKMNBCGB-UHFFFAOYSA-N	323.621	4.820	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)c2ccc(C)nc2)cc1	100594595	TWJYZWLBUGTVDP-UHFFFAOYSA-N	311.425	4.970	30	40	DJEB	
COc1ccc2c(c1)O/C(=C\c1ccc(C(C)(C)C)cc1)C2=O	542345	ZRQBXKVGKGXZNK-WQRHYEAKSA-N	308.377	4.609	30	40	DJEB	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1cccc([N+](=O)[O-])c1	5128400	NGFILPVIMGBQBG-RMKNXTFCSA-N	321.254	4.510	30	40	DJEB	
CCCCc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1CCC	19866413	IEWDUBIDMNGBRW-UHFFFAOYSA-N	307.441	4.806	30	40	DJEB	
CCCCCCCC(=O)Nc1cccc(Oc2cnccn2)c1	102804548	SXVHHVFUCFQPAX-UHFFFAOYSA-N	313.401	4.568	30	40	DJEB	
O=C(Nc1cccc(Cl)c1)O/N=C/c1ccccc1Cl	344715	BJGKICXBWYWYSH-RQZCQDPDSA-N	309.152	4.576	30	40	DJEB	
N#Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1	513769	GFJSIHWHCBKYJN-UHFFFAOYSA-N	322.751	4.724	30	40	DJEB	
C=C(C)C(=O)Oc1ccccc1/C=C/C(=O)CCCCCC	1575885	NHAHUCPZKYLHFT-BUHFOSPRSA-N	300.398	4.721	30	40	DJEB	
N#CCCCSc1ncnc2scc(-c3ccccc3)c12	3345614	QBPUICFGZPXPKL-UHFFFAOYSA-N	311.435	4.754	30	40	DJEB	
Cc1ccc(-c2ccc(C(=O)Nc3ccccc3C#N)o2)cc1C	33654982	BKIVHJQNBMERHO-UHFFFAOYSA-N	316.360	4.687	30	40	DJEB	
C(=N\Nc1nc2ccccc2s1)\c1ccc2ccccc2c1	35771552	FNWXQICIXXDSNF-UNOMPAQXSA-N	303.390	4.896	30	40	DJEB	
C(=N/c1nc2ccccc2n1Cc1ccccc1)\c1cccs1	96316583	WVBRUUFGHJMSLF-DEDYPNTBSA-N	317.417	4.897	30	40	DJEB	
CC(C)(Br)C(=O)/C=C\c1ccc(Cl)c(Cl)c1	17143002	DCOCSTMLINJXPO-XQRVVYSFSA-N	322.029	4.749	30	40	DJEB	
CCCCCCCCOc1c(Cl)cc(C(=O)O)cc1OC	59055100	AETVMCAPQXIAKY-UHFFFAOYSA-N	314.809	4.786	30	40	DJEB	
CCCCCCCCCCCCCO[C@@H]1CCS(=O)(=O)C1	100747817	AWWJWHJUPZKGLI-QGZVFWFLSA-N	318.523	4.501	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC/C(C)=C/C(=O)O	252463696	SLMFLTPPPXRYHP-ICJQLAJASA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
CCOc1ccc(Cl)cc1/C=N/c1oc(C)c(C)c1C#N	408919587	YREIBEXWJRZLHK-DJKKODMXSA-N	302.761	4.571	30	40	DJEB	
C#CCOc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl	6295353	RAFWIAXEAWMYPX-YBFXNURJSA-N	304.176	4.756	30	40	DJEB	
CCC/C(=N/N=C(\CCC)c1ccccc1O)c1ccccc1O	17379349	KVJBNUUWBZJIMS-QGFZOGOGSA-N	324.424	4.891	30	40	DJEB	
N#Cc1ccc(N/C=C/c2ncc(C(F)(F)F)cc2Cl)cc1	100324225	OSRASUFTMZYLBW-AATRIKPKSA-N	323.705	4.708	30	40	DJEB	
CCOc1cc2c(cc1/C=N\c1cccc(Cl)c1C)OCO2	409105730	KGALOVMREZGNSC-OCKHKDLRSA-N	317.772	4.526	30	40	DJEB	
O=C(Nc1ccccc1)ON=C1c2ccccc2-c2ccccc21	438872	RPYXLQIOAWQSIJ-UHFFFAOYSA-N	314.344	4.668	30	40	DJEB	
COc1ccc2ccccc2c1/C=N/c1ccc([N+](=O)[O-])cc1	4551561	JHBWMLRNEZVNCF-XDHOZWIPSA-N	306.321	4.507	30	40	DJEB	
Clc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1	5616335	HMKLLRAYBGDSIM-KEBDBYFISA-N	316.191	4.988	30	40	DJEB	
C=C(C)C[C@@H]1N[C@H](CC(=C)C)Cc2c(Br)cccc21	21486990	GAPYTIFLTNNPAB-DYVFJYSZSA-N	320.274	4.937	30	40	DJEB	
Cc1cc(N2CCCC2)ccc1/C=N\c1ccc(C)c([N+](=O)[O-])c1	408961727	UYNKJHULMFXDSR-MOSHPQCFSA-N	323.396	4.562	30	40	DJEB	
C=CCn1c(-c2ccccc2)c(C)s/c1=N\c1ccccc1	350420	ZPAOTMNOBHPFJE-VXPUYCOJSA-N	306.434	4.943	30	40	DJEB	
O=C(/C=C/N(C1CCCCC1)C1CCCCC1)C(F)(F)F	3223640	UUZJDEDIOFNJEE-VAWYXSNFSA-N	303.368	4.599	30	40	DJEB	
Cc1ccc(/C=C/C(=N\Nc2ccccc2)[C@@H](C)CN(C)C)cc1	17174873	GOOGVBACIRYQFW-PRCQGMPOSA-N	321.468	4.674	30	40	DJEB	
Cc1cc(N/N=C/c2cccc(Cl)c2)c2cccc(C)c2n1	5006972	XIFBUINTHXRAJA-RGVLZGJSSA-N	309.800	4.951	30	40	DJEB	
C/C(=N\OC(=O)Nc1ccccc1)c1ccc2ccccc2c1O	16137262	QVYFGKBKLRAUAN-FYJGNVAPSA-N	320.348	4.518	30	40	DJEB	
CN(Cc1ccc(-c2ccc(Cl)cc2)o1)c1ccc(C#N)cn1	36798255	ZSPAGHHCWLALON-UHFFFAOYSA-N	323.783	4.503	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2ccc(Br)cc2)c(C)c1	71977112	NEMQNPHSNWIEEH-UXBLZVDNSA-N	315.210	4.962	30	40	DJEB	
C/C(=N\O)c1sc(Nc2ccc(Cl)cc2Cl)nc1C	100684198	SANLGAUFQDQWOT-REZTVBANSA-N	316.213	4.700	30	40	DJEB	
C=CCSc1ccccc1C(=O)Nc1ccccc1SC	219806759	RDNMOUASHJDUAS-UHFFFAOYSA-N	315.463	4.939	30	40	DJEB	
COc1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1	409178564	LHUYSMSWNMLDRK-BUHFOSPRSA-N	303.361	4.657	30	40	DJEB	
COC(=O)c1c(C)[nH]c(/C=N/c2ccccc2)c1-c1ccccc1	492819	CSNSIZHFMBVVNQ-FYJGNVAPSA-N	318.376	4.527	30	40	DJEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCO1	36032860	CROBBBBBHHXVDQ-SJFWLOONSA-N	314.469	4.677	30	40	DJEB	
CCCCCCCCCCNC(=O)c1ccc(OC)cc1OC	97941830	PHNFNILORUGORL-UHFFFAOYSA-N	321.461	4.574	30	40	DJEB	
O=C1/C(=C2/C(=O)c3cccc4cccc2c34)Sc2ccccc21	31308436	UFLQLEHQELUPJU-JZJYNLBNSA-N	314.365	4.736	30	40	DJEB	
O=C(/C=C/c1cccn(-c2ccccc2)c1=S)c1ccco1	4115528	WYEOCXDJPONSQK-ZHACJKMWSA-N	307.374	4.696	30	40	DJEB	
CC1=C/C(=C\C(=O)c2ccccc2)N=C(C)N1c1ccc(C)cc1	4793348	KHOQAUJRPQKPSP-XMHGGMMESA-N	316.404	4.904	30	40	DJEB	
Fc1cccc(/N=C/c2nc(-c3ccccc3)n3ccccc23)c1	15441594	RVNUUNOYRQUHOY-HYARGMPZSA-N	315.351	4.891	30	40	DJEB	
C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC	263596359	FONGKBHEMRCMIW-CZYKHXBRSA-N	324.464	4.666	30	40	DJEB	
Cc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2Cl)c(O)c1	409060937	ALCZENDMVGYZNA-VOTSOKGWSA-N	322.191	4.816	30	40	DJEB	
CN(C)c1ccc(/C=N/n2c3ccccc3c3ccccc32)cc1	2074723	VXJCQPXPEUCHTL-PXLXIMEGSA-N	313.404	4.743	30	40	DJEB	
Fc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(F)c1	4867244	DPPLLICTETZSOK-ZVBGSRNCSA-N	317.726	4.612	30	40	DJEB	
CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C(\C)CC(C)C	6378044	AAGGBAICLNINHA-HCMOVTFCSA-N	319.449	4.546	30	40	DJEB	
C=CCOc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1	8554739	CEDIESGXJASOSC-KPKJPENVSA-N	313.784	4.557	30	40	DJEB	
CCCCC[C@@H](CN(C)C)C(=O)/C=C\c1ccc(Cl)cc1	16954850	NDWGHLKOVFUSPK-DDKJEQMHSA-N	307.865	4.680	30	40	DJEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1	4587721	LYFRMKYXVQQZAQ-CPNJWEJPSA-N	305.337	4.584	30	40	DJEB	
CCCCCCCC(=O)Nc1ccc(C(=O)OCCCC)cc1	97960070	MYHWOQIWCSKHFM-UHFFFAOYSA-N	319.445	4.943	30	40	DJEB	biogenic
COc1ccc2cc(/C=C3/COc4ccccc4C3=O)ccc2c1	96767421	GYJICIMTPNIFLA-BOPFTXTBSA-N	316.356	4.507	30	40	DJEB	
C=C(C)COc1cccc(C(=O)N[C@H](C)c2cc(C)ccc2C)c1	219785926	UJHPSHFRQHIRKL-QGZVFWFLSA-N	323.436	4.749	30	40	DJEB	
C=C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1	253617094	CKYVWTCPDMRECD-JTMBTRGLSA-N	316.485	4.515	30	40	DJEB	
CCCN1CCS/C1=N\c1cc(C(F)(F)F)ccc1Cl	6936915	XKCXQYKRFCPUPR-PDGQHHTCSA-N	322.783	4.805	30	40	DJEB	
CC(C)CCC(=O)Nc1sc2c(c1C#N)CCCCCC2	89821127	XAWHKPXPZXNMGG-UHFFFAOYSA-N	304.459	4.653	30	40	DJEB	
COc1ccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)cc1	408737995	HMLGDUQRPRCNKX-KGENOOAVSA-N	304.393	4.853	30	40	DJEB	
CN(C)c1ccc(C2=C(O)c3cccc4cccc(c34)C2=O)cc1	5319377	MSWYHBQJHIKOOV-UHFFFAOYSA-N	315.372	4.528	30	40	DJEB	
Cc1cc2c(C)nn(Cc3ccc(Cl)cc3)c2c(C#N)c1C	1625179	IEZUHUKRTCDCQQ-UHFFFAOYSA-N	309.800	4.535	30	40	DJEB	
CCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1OC	6964107	QAGACXOEMNJMCK-YBFXNURJSA-N	303.789	4.806	30	40	DJEB	
O=C(/C=C\c1cccc2ccccc12)c1cccc([N+](=O)[O-])c1	17022975	KLHXSPUCBJTTFL-QXMHVHEDSA-N	303.317	4.644	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@@](C)(CC[C@H](C)CC(=O)O)[C@H](C)CC[C@@]12C	31165855	RNWHJFUXZQBBLK-OXGZDOLPSA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
O/N=C1\C[C@@H](c2ccccc2)Oc2c(Cl)ccc(Cl)c21	41124545	UYCWOYYIUAVETI-HTMJNSLASA-N	308.164	4.696	30	40	DJEB	
Cc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)c1	101392022	QGLGUQYLNAAYNO-OAHLLOKOSA-N	302.377	4.524	30	40	DJEB	
O=C(O)c1ccc(/N=C/c2ccc(Cl)s2)cc1Cl	408966752	NXOLQZHDUNLJOG-GIDUJCDVSA-N	300.166	4.504	30	40	DJEB	
C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccc(F)cc1	7350169	SUQXTMOTNOVLIW-UDWIEESQSA-N	311.385	4.785	30	40	DJEB	
CCN(CC)c1ccc(/N=C2/CCC(=O)c3ccccc32)c(C)c1	16678411	NQZOMOBIONCFLT-XDOYNYLZSA-N	320.436	4.939	30	40	DJEB	
CC(=O)N(C)c1ccc(/N=C/c2ccc3ccccc3c2)cc1	100003616	KSPDXWLTUSVAOV-KGENOOAVSA-N	302.377	4.573	30	40	DJEB	
CCCCCCCCCCCCC[C@@H]1CCS(=O)(=O)O1	100304950	UEBQFXPPZASWJO-MRXNPFEDSA-N	304.496	4.806	30	40	DJEB	
C=CCc1cc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)ccc1OC	218658917	HDOORJLBHPRFKK-MRXNPFEDSA-N	323.436	4.532	30	40	DJEB	
C=CCn1c(-c2ccccc2)cs/c1=N\N=C1CCCCC1	1466420	YFHHNVGGIUQGJL-ZZEZOPTASA-N	311.454	4.623	30	40	DJEB	
C[C@@H](NCc1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1	11038782	YFGQPLICGCMOLC-LLVKDONJSA-N	305.208	4.716	30	40	DJEB	
C=CCSc1nc2c(c(-c3ccc(Cl)cc3)n1)CCCC2	16138474	WJDUNSOVIISFBH-UHFFFAOYSA-N	316.857	4.954	30	40	DJEB	
Cc1cc(O)c(/C=N/c2cc(Cl)ccc2O)c(C)c1Cl	59435	JKLMQQLAMWBLRD-CNHKJKLMSA-N	310.180	4.772	30	40	DJEB	
CCN(CC)CC#CCC1(C)c2ccccc2-c2ccccc21	1902838	IQAPMTHUQVWBKL-UHFFFAOYSA-N	303.449	4.708	30	40	DJEB	
Fc1ccc(-c2ccc(/C=N/c3ccc(F)c(F)c3)[nH]2)cc1	3245654	CHQKFZONFJOSFB-UFFVCSGVSA-N	300.283	4.850	30	40	DJEB	
CC(C)(C)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	6048107	QOTKFISTOCIHBU-AWNIVKPZSA-N	309.365	4.788	30	40	DJEB	
O=C1/C(=C/c2cccc(C(F)(F)F)c2)CCc2ccccc21	6566313	PIRTUSJHAKANFZ-GXDHUFHOSA-N	302.295	4.918	30	40	DJEB	
C=CCOc1ccc(/C=C/C(=O)c2ccc(OCC)cc2)cc1	59444492	UYMSFTDBQSUXEM-VGOFMYFVSA-N	308.377	4.546	30	40	DJEB	
N#Cc1ccccc1/N=C/c1ccc(OCc2ccccc2)cc1	96173	BSQBDYLGLXWXFR-HZHRSRAPSA-N	312.372	4.888	30	40	DJEB	
Cc1ccc(O)cc1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1	6438842	MXGUGNIUZJMPHI-YBFXNURJSA-N	322.320	4.619	30	40	DJEB	
C=CCOc1ccc(CN[C@H](C)c2ccccc2)cc1OCC	8254488	DRSRPDJNRAWDOV-MRXNPFEDSA-N	311.425	4.501	30	40	DJEB	
CC(/C=C/c1ccccc1[N+](=O)[O-])=N\N=C\C=C\c1ccccc1	19898915	LDIRFNKQPXLQOP-TWVDBGGNSA-N	319.364	4.768	30	40	DJEB	
Cc1cc(C)cc(COc2ccc3ccccc3c2/C=N/O)c1	408937094	HUJGJWOCUCAHLM-CIAFOILYSA-N	305.377	4.844	30	40	DJEB	
COc1cccc(/C=N\c2ccc(Cl)cc2)c1OC(C)C	409008955	ARJSUURXISWTGP-ODLFYWEKSA-N	303.789	4.886	30	40	DJEB	
C=C1CC2(C[C@H](c3ccccc3)O[C@@H](c3ccccc3)C2)OC1=O	8655164	KYNODWLDEFWGRT-RTBURBONSA-N	320.388	4.521	30	40	DJEB	
N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1S	48862	YLAJZDWKZNBCSL-UHFFFAOYSA-N	300.433	4.699	30	40	DJEB	
CCc1ccc(O)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1	224002	CQSDCWINAYHZPI-QGMBQPNBSA-N	310.180	4.718	30	40	DJEB	
COc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O	5253898	HZGKCYPFYCWTOU-NVNXTCNLSA-N	321.159	4.618	30	40	DJEB	biogenic
C/[S+]=c1\ssc2c1-c1cc(C)ccc1N(C)C2(C)C	5334283	XYTUQWLQELSQSU-UHFFFAOYSA-N	308.517	4.714	30	40	DJEB	
N#Cc1cccc(NC(=O)c2ccccc2Oc2ccccc2)c1	6890119	DKOVWXRLLBSJME-UHFFFAOYSA-N	314.344	4.603	30	40	DJEB	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC/C(C)=C\CO	35458738	DOYKMKZYLAAOGH-ZCMAOSMKSA-N	320.473	4.569	30	40	DJEB	biogenic,in-vitro
CC1=CC(=O)C[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@@H](C)CC[C@@]12C	35465089	SLMFLTPPPXRYHP-QJRHQYKSSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
C/C(=N\Nc1ccccc1Cl)c1ccc(Br)cc1	4933208	HIOOQYYJEKEPKL-LICLKQGHSA-N	323.621	4.939	30	40	DJEB	
COc1ccc(-c2ccc3cccc4c3c2C=C(O)C4=O)cc1	14455484	PVZKBQMWQRUUFI-UHFFFAOYSA-N	302.329	4.611	30	40	DJEB	endogenous,in-man
CC1=CC(=O)C[C@@H]2[C@@](C)(CC/C(C)=C\C(=O)O)[C@@H](C)CC[C@@]12C	35456291	SLMFLTPPPXRYHP-HIRDBEOISA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
O=C(O/N=C1/CCCC/C1=C/c1ccccc1)c1ccccc1	104280673	UGXGWNOSUYLGMZ-RWTJFWDBSA-N	305.377	4.857	30	40	DJEB	
O=C(/C=C/Nc1cccc([N+](=O)[O-])c1)c1cccc2ccccc12	409184683	ZJNGZUVZUKXSRZ-VAWYXSNFSA-N	318.332	4.557	30	40	DJEB	
CCCCCCCCCCCCNc1ncnc2c1cnn2C	1577362	YEAZWDJMBWZKMK-UHFFFAOYSA-N	317.481	4.696	30	40	DJEB	
CC(=O)/C(=C1\NC(C)(C)Cc2cc(C)c(C)cc21)c1ccccc1	3901144	XJXIHYDAJOYVAH-QZQOTICOSA-N	319.448	4.685	30	40	DJEB	
CCCCCCCC/N=C(\C)c1c(O)c2ccccc2oc1=O	101156827	ICDHDINATQIIRP-XSFVSMFZSA-N	315.413	4.668	30	40	DJEB	
CC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)cc2C)cc1	408962218	XKJKPNPQOOLSCP-KGENOOAVSA-N	306.409	4.548	30	40	DJEB	
Cc1ccc(C(C)C)c(O)c1N/N=C/c1cc(Cl)ccc1O	4775348	RFXPCGMBXGNDRY-DJKKODMXSA-N	318.804	4.629	30	40	DJEB	
Clc1nc(Cl)n(-c2ccccc2)c1/C=N/c1ccccc1	69949617	IYYWFTXGSKNOAP-YBFXNURJSA-N	316.191	4.930	30	40	DJEB	
CCOC(=O)c1ccc(/N=C\c2ccc(C(C)(C)C)cc2)cc1	100216192	YOFJNSWIFXUCRL-STZFKDTASA-N	309.409	4.911	30	40	DJEB	
C/C(CC(=O)CC(=O)c1ccccc1)=N/c1ccc(Cl)cc1	100478307	REGQHMXYKZEPGI-MOSHPQCFSA-N	313.784	4.665	30	40	DJEB	
CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Cl)c1OC	6959166	ZIWKRRZXLIMPKJ-YBFXNURJSA-N	319.788	4.507	30	40	DJEB	
Cc1cc(/C=N/c2cccnc2)c(C)n1-c1cccc(Cl)c1	408763519	PHVGQFAUBOUATR-SRZZPIQSSA-N	309.800	4.893	30	40	DJEB	
O=C(/C=C/Nc1ccc(F)c(F)c1)c1cccc2ccccc12	409178054	KHYUHVVZEVAKNP-ZHACJKMWSA-N	309.315	4.927	30	40	DJEB	
Cc1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)cc1[N+](=O)[O-]	409259986	ISNUYGJIMQNRND-XDHOZWIPSA-N	321.336	4.609	30	40	DJEB	
COc1ccc2c(c1)-c1nc(/N=C\c3ccc(C)o3)sc1CC2	208736	UGWVYCBOQJFFEQ-GRSHGNNSSA-N	324.405	4.569	30	40	DJEB	
Clc1ccc(/C=N/Nc2ccc(Br)cc2)cc1	5513103	VLRWMIHJKLFNFJ-CXUHLZMHSA-N	309.594	4.549	30	40	DJEB	
O=[N+]([O-])c1ccc(N=C(c2ccccc2)c2ccccc2)cc1	6222688	UBFYKRUAAWHJTG-UHFFFAOYSA-N	302.333	4.764	30	40	DJEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1	13137531	BEXCWVQKOHIDBI-BQYQJAHWSA-N	321.254	4.510	30	40	DJEB	
CCOc1ccc(/C=C\C(=O)c2ccc(Cl)cc2)cc1OC	33374197	LUNHNRACIBXAFJ-WMZJFQQLSA-N	316.784	4.643	30	40	DJEB	
CCCCOc1ccc(C(=O)/C=C/Nc2cccc(F)c2)cc1	51318538	PZPJURXIHGLFFZ-VAWYXSNFSA-N	313.372	4.813	30	40	DJEB	
Oc1ccccc1/N=C\c1ccc(/C=N\c2ccccc2O)cc1	100443974	VVMRPNQOQNNHGI-JZTLMNBPSA-N	316.360	4.599	30	40	DJEB	
CCCCCCCCCCCCCC1=NCC[N+]1(C)CCO	104349083	BICOUHMOUBMSLM-UHFFFAOYSA-N	311.534	4.539	30	40	DJEB	
COc1ccc2ccccc2c1/C=N/c1ccc(C(C)=O)cc1	587471	PQGAZDLRBKNMIG-FYJGNVAPSA-N	303.361	4.802	30	40	DJEB	
Cc1ccc(N/C(S)=N\c2cccc3cnccc23)cc1C	13686048	QMQXKMRAOKKVLD-UHFFFAOYSA-N	307.422	4.881	30	40	DJEB	
N#Cc1ccccc1Oc1ccc(OCc2ccccc2)cc1	24927020	FGDRFVFGYSLCJP-UHFFFAOYSA-N	301.345	4.930	30	40	DJEB	
COc1ccc(Br)cc1/C=N/c1cccc(Cl)c1	361111	FLAIUYFOYYLQFT-RQZCQDPDSA-N	324.605	4.862	30	40	DJEB	
CCCCCCCCCC(=O)N1C[C@@H](c2ccccc2)CC1=O	2074855	OGTNWBSGGLRBTN-SFHVURJKSA-N	315.457	4.670	30	40	DJEB	
Cc1ccc(/C=C/C(=O)c2ccccc2)cc1Br	82090375	FUXVXXCDIPLPNW-MDZDMXLPSA-N	301.183	4.654	30	40	DJEB	
Cc1cccc(N/C(S)=N\N=C(/c2ccccc2)C(C)C)c1	12462839	GRARRFKKPVGCEF-JZJYNLBNSA-N	311.454	4.753	30	40	DJEB	
C[C@@H](C#N)Sc1ncnc2scc(-c3ccc(F)cc3)c12	14093800	XFOJGNSMKCLCQT-VIFPVBQESA-N	315.398	4.502	30	40	DJEB	
CC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	72238812	WKFXWUKPTRGWKS-BQYQJAHWSA-N	322.795	4.795	30	40	DJEB	
CCCCCCCCCCCCN1C(=O)CSC1=S	102576224	KKAYLTQMFPJJBP-UHFFFAOYSA-N	301.521	4.768	30	40	DJEB	
CC(C)n1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21	408912931	IJPSKDRTLLBUTR-UHFFFAOYSA-N	315.372	4.685	30	40	DJEB	
c1ccc(-c2csc(N/N=C3/CCCc4ccccc43)n2)cc1	4147045	QKRYAIBYYFPTSE-FXBPSFAMSA-N	319.433	4.963	30	40	DJEB	
C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1cccnc1	4482188	HINDIMWKWFFVDU-QGMBQPNBSA-N	314.603	4.878	30	40	DJEB	
Cc1c(C(=O)Nc2sccc2C#N)oc2c(Cl)cccc12	7781062	GFVJPSCIEIQKSM-UHFFFAOYSA-N	316.769	4.580	30	40	DJEB	
CC(C)c1ccc(/C=N\Nc2nc3c(s2)C[C@@H](C)CC3)cc1	31833860	RZAGPPNUGKPSDE-JFENUBAZSA-N	313.470	4.837	30	40	DJEB	
COc1cccc(/C=N/c2ccccc2SC)c1OC(C)C	409014778	YMAYASQOIPXHQW-XDHOZWIPSA-N	315.438	4.955	30	40	DJEB	
N#CCOc1ccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)cc1	409159040	YUPRBWOOAMCITI-BXWFABGCSA-N	320.367	4.555	30	40	DJEB	
C=CC[C@@H](C)C(=O)CCC(=O)c1ccc2cc(OC)ccc2c1	6442877	ULPFJFLMACWKOT-CQSZACIVSA-N	310.393	4.593	30	40	DJEB	
Cc1ccc(CCCC(=O)Nc2sc(C)c(C)c2C#N)cc1	40140462	DWWATDZIKSDWHE-UHFFFAOYSA-N	312.438	4.506	30	40	DJEB	
C[C@@H](N[C@H](C#N)CC12CC3CC(CC(C3)C1)C2)c1ccccc1	73332335	ZFTNCQDAADYNFW-ZOHWMCIKSA-N	308.469	4.836	30	40	DJEB	
CCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)CC)C2	576107	FCGBEFFZNLKTJP-NSHDSACASA-N	304.459	4.509	30	40	DJEB	
C/C(=N\Nc1ccccn1)c1cc2c(ccc3ccccc32)o1	7993893	CMEXSPRGDKKTJO-FYJGNVAPSA-N	301.349	4.817	30	40	DJEB	
CCCCOc1ccc(C(=O)/C=C/Nc2ccccc2C#N)cc1	44843017	ATFMQFNOJPUDND-OUKQBFOZSA-N	320.392	4.546	30	40	DJEB	
CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1	51318659	KYGIJCZAOGMJPZ-OUKQBFOZSA-N	322.408	4.577	30	40	DJEB	
CCCCCCCCCCCCCCC(C(=O)O)C(=O)O	59439059	SMTKGALBDOEZCA-UHFFFAOYSA-N	300.439	4.863	30	40	DJEB	in-vitro
C=C1CC[C@H]2C(C)(C)CC(=O)C[C@]2(C)[C@@H]1CC[C@H](C)CCO	77257174	GTIFKCGLBKITLG-XBQLCILLSA-N	306.490	4.763	30	40	DJEB	biogenic,in-vitro
O/C(C[C@H]1C[C@H]2CC[C@H]1C2)=N\CC12CC3CC(CC(C3)C1)C2	103764611	DLFGIOABLIJWKZ-MZKHANEFSA-N	301.474	4.986	30	40	DJEB	
CCOc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1	493552	OUBRHKGTZGQDAX-GIJQJNRQSA-N	310.180	4.848	30	40	DJEB	
CN(C)/C=N/c1nc(-c2ccccc2)c(-c2ccccc2)s1	3243102	CSRIIUSJQWSVFI-CPNJWEJPSA-N	307.422	4.699	30	40	DJEB	
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCCCCC2)c1	6784644	PZYUQFRVBUEZPL-UHFFFAOYSA-N	314.473	4.931	30	40	DJEB	
C=CCc1cc(C(=O)Nc2cccc3ccccc23)ccc1OC	14396611	JZXGKYNCXSAVQW-UHFFFAOYSA-N	317.388	4.829	30	40	DJEB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(C(C)C)cc1	16607409	DCNNEGOEIBBRPE-IOVUBPJKSA-N	319.408	4.551	30	40	DJEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(C(C)C)cc1	100944381	DCNNEGOEIBBRPE-DBRLUCFCSA-N	319.408	4.551	30	40	DJEB	
COc1ccc2ccccc2c1/C=N/c1ccc(NC(C)=O)cc1	298300	GEQNBLVOJRMKKG-FYJGNVAPSA-N	318.376	4.557	30	40	DJEB	
O=C(/C=C/c1cc(F)cc(F)c1)c1ccc(Br)cc1	5513229	YXLXIDYHXGTBAU-LZCJLJQNSA-N	323.136	4.623	30	40	DJEB	
CCCCc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1	6398061	HPQRRJPFYSWJRP-XDHOZWIPSA-N	312.369	4.702	30	40	DJEB	
CC1(C)OC(=CC=Nc2ccc(Br)cc2)OC1(C)C	1504812992	ZDHMTAPHDBFICA-UHFFFAOYSA-N	324.218	4.597	30	40	DJEB	
C(=N/c1cc(-c2ccccc2)nn1-c1ccccc1)\c1ccco1	4598714	YCDAXQPMCZCWND-RCCKNPSSSA-N	313.360	4.883	30	40	DJEB	
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCC	5197929	IIYPOZXKVWKXNF-UHFFFAOYSA-N	318.424	4.608	30	40	DJEB	
Oc1ccccc1/C=N/c1ccc(N2CCCCC2)c(Cl)c1	5571883	WAHJYICUMDSMDA-DEDYPNTBSA-N	314.816	4.787	30	40	DJEB	
N#Cc1ccc(OCc2ccccc2Br)c(Cl)c1	7857072	DADWQJRFMWSNLL-UHFFFAOYSA-N	322.589	4.553	30	40	DJEB	
O=C(C1=C[C@H]2Cc3ccccc3[C@H]2C=C1)c1ccc(Cl)cc1	5875458	MNHDHSXKDGNBDW-APWZRJJASA-N	306.792	4.975	30	40	DJEB	
C=C(C)CNC(=S)Nc1ccccc1Sc1ccccc1	6238244	XPPFWFCLSUOLFX-UHFFFAOYSA-N	314.479	4.700	30	40	DJEB	
CC[C@@H](CNc1oc(-c2cccs2)nc1C#N)c1ccccc1	72238627	FYVMSBKTMBSSQU-ZDUSSCGKSA-N	323.421	4.880	30	40	DJEB	
Cc1ccc(Cl)cc1/N=C/c1ccc(O)c(Br)c1	409215646	CURRQWNFMCWXCK-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
N#CC[C@H](OC(=O)c1ccc(Cl)cc1)c1ccccc1Cl	1242541	QXDFZANLBZREDS-HNNXBMFYSA-N	320.175	4.805	30	40	DJEB	
CS/C(=N/c1ccccc1)NCc1cccc(C(F)(F)F)c1	4091400	QTPKQTBMFDXBNO-UHFFFAOYSA-N	324.371	4.846	30	40	DJEB	
CC1(C)OC(=C/C=N/c2ccccc2Br)OC1(C)C	8623292	DXXUCEUUHGDWIJ-LICLKQGHSA-N	324.218	4.597	30	40	DJEB	
COc1ccc2c(c1)CCc1sc(/N=C/c3ccccc3)nc1-2	59459283	AOAPEHOIGJDBBJ-UDWIEESQSA-N	320.417	4.668	30	40	DJEB	
CC1=Nc2ccccc2NC2=C1C(=O)C[C@@H](c1cccc(C)c1)C2	100129786	SAMOKNJQMVTFJO-INIZCTEOSA-N	316.404	4.914	30	40	DJEB	
C(=N/Nc1ccccc1)\C(=N\Nc1ccccc1)c1ccccc1	100214727	PAOZABFHQVNJMH-OQLSJMBCSA-N	314.392	4.601	30	40	DJEB	
Cc1ccc(-c2nnc(/N=C/c3c[nH]c4ccccc34)s2)cc1	103677526	VNZRCSRKHQCZOL-RGVLZGJSSA-N	318.405	4.745	30	40	DJEB	
Cc1ccc(C(=O)O/N=C2/CCC/C2=C/c2ccccc2)cc1	104281854	JFHSIFOBUNRDQH-RGVPDMEESA-N	305.377	4.775	30	40	DJEB	
Cc1cc(Br)ccc1/N=C\c1cc(C)c(O)c(C)c1	106157561	PPQMGLPEVQZTSC-NVMNQCDNSA-N	318.214	4.831	30	40	DJEB	
Cc1cccc(Cl)c1OCc1ccc(/C=C/C(=O)C2CC2)o1	2805167	NGRIPEHAFWLMNU-MDZDMXLPSA-N	316.784	4.813	30	40	DJEB	
N#Cc1ccc(Oc2ccc(OC(=O)c3cccs3)cc2)cc1	3623294	ZXIQEBYNGSGJNK-UHFFFAOYSA-N	321.357	4.631	30	40	DJEB	
CCCCCCSCCS[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	5712058	XIAWUTIWHMYGOY-KQJDQDCQSA-N	301.521	4.662	30	40	DJEB	
CCOc1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc1	408932218	BPFQTOZXJUSXBW-JAIQZWGSSA-N	308.303	4.550	30	40	DJEB	
Cc1oc(/N=C/c2ccc(-c3ccccc3C#N)o2)c(C#N)c1C	1093564	MQEIYINEIVYPMX-SSDVNMTOSA-N	315.332	4.650	30	40	DJEB	
N#C[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	1397626	SMARUAQOQCVUDM-CYBMUJFWSA-N	304.176	4.874	30	40	DJEB	
Cc1ccc(/N=C\c2cc(Br)ccc2O)cc1Cl	17023249	CRQMYWJWTAPQRY-IUXPMGMMSA-N	324.605	4.867	30	40	DJEB	
Cc1cc(C)c2c(c1)/C(=N\Nc1ccc(C)c(Cl)c1)C(O)=N2	24035643	IZJRZKQRRKASBJ-UHFFFAOYSA-N	313.788	4.683	30	40	DJEB	
CC(C)Cc1nnc([C@H](C)S[C@H](C)c2ccc(C#N)cc2)o1	95412917	JHJMGWAGSZXSJE-OLZOCXBDSA-N	315.442	4.695	30	40	DJEB	
COc1ccc(/C=N/c2nc(-c3ccccc3)c(C)s2)cc1	286113	DXCIGTOMAUZBKS-XDHOZWIPSA-N	308.406	4.878	30	40	DJEB	
N#C[C@@H](Cc1ccc(F)cc1)c1nc(-c2ccccc2)cs1	509428	KYFSOCZHGCLVDY-OAHLLOKOSA-N	308.381	4.799	30	40	DJEB	
Cc1ccccc1N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1	4616146	RDYMCYAFHXSJDE-XDHOZWIPSA-N	321.336	4.609	30	40	DJEB	
CC(C)(C)C1CCC(=NNC(=S)Nc2ccccc2)CC1	4869365	DSPVUHDXWWDZCW-UHFFFAOYSA-N	303.475	4.565	30	40	DJEB	
Cc1cc(O)ccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl	409100562	UUTCKTLXJSRSPD-VOTSOKGWSA-N	322.191	4.816	30	40	DJEB	
CCCCC/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1	4017604	UTSZTKMBNCJJPW-ZZEZOPTASA-N	311.385	4.991	30	40	DJEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(Cl)c(Cl)c1	5070782	RPCGPXOMZXMCPN-AWQFTUOYSA-N	319.195	4.706	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1	8040696	CQRDSOIRXFCYEA-UHFFFAOYSA-N	321.298	4.523	30	40	DJEB	
N#Cc1c(Cl)nc2c(c1-c1ccc(Cl)cc1)CCCC2	41516880	UYNMMJBZIWXJAE-UHFFFAOYSA-N	303.192	4.806	30	40	DJEB	
CC(C)O/C(=N\c1ccc(Cl)cc1Cl)c1cccnc1	100935945	GZAQGOFETORAQN-CYVLTUHYSA-N	309.196	4.892	30	40	DJEB	
CC(C)=CCOc1ccc2c(c1)O/C(=C\c1ccc(C)o1)C2=O	490423	XVPXAPHPTMZFDT-WQRHYEAKSA-N	310.349	4.549	30	40	DJEB	biogenic
CC[C@@H](C(=O)Nc1sc2c(c1C#N)CCCC2)c1ccccc1	6121780	MAFQVXHTBCSPJY-CQSZACIVSA-N	324.449	4.631	30	40	DJEB	
Fc1ccc(-c2csc(N/N=C/c3ccccc3F)n2)cc1	6528536	YQJVYAIZCJRJNL-DJKKODMXSA-N	315.348	4.534	30	40	DJEB	
CCOc1ccc(Br)cc1/C=N/c1ccccc1	6963891	YCBUEAVIXKNGQA-GZTJUZNOSA-N	304.187	4.598	30	40	DJEB	
CC(C)c1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1	575358494	NRKVKQXWIRMUBQ-UHFFFAOYSA-N	316.216	4.826	30	40	DJEB	
CCc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	570363	MMOIUAAKZFWRPS-LBPRGKRZSA-N	324.449	4.559	30	40	DJEB	
O=C(c1ccc(F)cc1)c1cccc(/N=C/c2ccc(O)cc2)c1	1435673	CNILOHBKECTIDC-LPYMAVHISA-N	319.335	4.513	30	40	DJEB	
CCOc1ccc(/C=C\C(=O)c2ccc(C)cc2)cc1OCC	5052250	BESHBVZNRZKLRL-WQLSENKSSA-N	310.393	4.689	30	40	DJEB	
CC/C(=C1\C=CC(=O)S1)[C@@H](CC)c1ccc(OC(C)=O)cc1	16923469	CYZIBHGLFHMMJY-DZHJMQLISA-N	316.422	4.599	30	40	DJEB	in-vivo
O=[N+]([O-])c1cccc(/C=N\CC2(c3ccccc3)CCCC2)c1	100021140	IAOSYWQRVZLAEU-ZHZULCJRSA-N	308.381	4.526	30	40	DJEB	
CCn1c(/N=C(\C)c2cc(Cl)ccc2O)nc2ccccc21	101029687	GRMRHSYCHBRRNJ-YBFXNURJSA-N	313.788	4.556	30	40	DJEB	
O=C(/C=C/c1ccc(-c2ccccc2C(=O)O)o1)c1ccccc1	408617677	BDHHCLMKVZLHRC-ZRDIBKRKSA-N	318.328	4.541	30	40	DJEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](CC[C@@]12C)[C@@]1(C)CCC(=O)C=C1[C@@H]3C	100490749	NNJAFVSACXMXSE-WMGZMDSXSA-N	314.469	4.579	30	40	DJEB	
c1ccc(/N=N/C(=N\Nc2ccccn2)c2ccccc2)cc1	100669898	WYVPQXUKAWCQMU-OELFUOEFSA-N	301.353	4.639	30	40	DJEB	
O/N=C1/CC/C=C/CC/C=C/CC[C@@H]1N1CCc2ccccc2C1	100976945	FRGAPLZVBMADLW-YCPWJXIESA-N	324.468	4.710	30	40	DJEB	
N#Cc1cc(N)c(Oc2cccc(Cl)c2)n1C1CCCC1	225881708	DAISHUGYSJUVDQ-UHFFFAOYSA-N	301.777	4.503	30	40	DJEB	
Cc1cc(Cl)cc(/C=N/c2ccccc2N2CCCC2)c1O	569752	QJEURMOFRYXPTH-UDWIEESQSA-N	314.816	4.705	30	40	DJEB	
CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC(C)C	5454343	PGYJRFDTIVVYIX-UHFFFAOYSA-N	320.440	4.688	30	40	DJEB	
Cc1cc(O/C=C/C(=O)c2ccc(F)cc2)cc(C)c1Cl	16269379	ZCQVGURYPKXPRW-BQYQJAHWSA-N	304.748	4.871	30	40	DJEB	
CCCCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F	2510183	HGHDCSVNNUJOIL-UHFFFAOYSA-N	324.289	4.786	30	40	DJEB	
C#CCOc1ccc(Cl)cc1/C=N/c1ccc(OCC)cc1	6962332	CFSBMLRFCPSNSX-DEDYPNTBSA-N	313.784	4.501	30	40	DJEB	
C=CCn1cc(/C=N/NCc2ccccc2Cl)c2ccccc21	8811543	AVJIBGQJTANYAV-LPYMAVHISA-N	323.827	4.604	30	40	DJEB	
FC(F)Sc1ccc(N/C(S)=N\C2CCCC2)cc1	13684463	IPJIVSWPVAKUEK-UHFFFAOYSA-N	302.415	4.642	30	40	DJEB	
COc1ncc(C#N)c(-c2ccccc2)c1-c1ccc(C)cc1	66088021	WZLGGTDOCDONOF-UHFFFAOYSA-N	300.361	4.604	30	40	DJEB	
N#CCCN(c1ccc(Br)cc1)C1CCCCC1	95915761	ZIOIABVMSISCNE-UHFFFAOYSA-N	307.235	4.502	30	40	DJEB	
Cc1cccc(/C=N/c2[nH]c(-c3cccc(C)c3)c(C#N)c2C#N)c1	100709037	MOINIRVSYNKPHY-ZMOGYAJESA-N	324.387	4.793	30	40	DJEB	
Oc1ccccc1/C=N/c1ccc(-c2nc3ccccc3o2)cc1	1659387	BLRDLZYIAXSNNZ-FYJGNVAPSA-N	314.344	4.951	30	40	DJEB	
O=C1C=C(c2ccc(Br)cc2)CCc2ccccc21	28527046	DJFLUBZDXGUXJB-UHFFFAOYSA-N	313.194	4.662	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1	71977041	ADUSEEYZYMDHMQ-ZHACJKMWSA-N	304.748	4.774	30	40	DJEB	
C=CCOc1ccc(CNCCCCCCCC)cc1OC	102561833	PHMZDKRCGCHFRR-UHFFFAOYSA-N	305.462	4.710	30	40	DJEB	
C/C=C1\C(=O)C[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	584567025	WDXRGPWQVHZTQJ-RHHNQTRPSA-N	312.453	4.644	30	40	DJEB	
CSC(=S)N/N=C(/C)c1ccc2cc3ccccc3cc2c1	6691628	NOKQEISGVAXKEJ-UNOMPAQXSA-N	324.474	4.955	30	40	DJEB	
CCCC/N=C/c1ccc2oc(C(=O)OCC)c(C)c2c1Cl	17903294	TZUIVZBOIGCJSW-VXLYETTFSA-N	321.804	4.790	30	40	DJEB	
N#C[C@@H](Nc1ccccc1)c1ccccc1OCc1ccccc1	479562	OCHKGCOPTZOXOP-HXUWFJFHSA-N	314.388	4.942	30	40	DJEB	
N#Cc1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1	1647667	XSOJDSBNQPWREU-UHFFFAOYSA-N	323.355	4.961	30	40	DJEB	
CC(C)(C)C#C[C@@H]1CC(c2ccccc2)=NN1c1ccccc1	5292517	MWRGHXPSHSQISC-LJQANCHMSA-N	302.421	4.719	30	40	DJEB	
CC(C)Cc1nnc([C@@H](C)S[C@@H](C)c2ccc(C#N)cc2)o1	95412914	JHJMGWAGSZXSJE-QWHCGFSZSA-N	315.442	4.695	30	40	DJEB	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/CO)C(C)(C)CCC1=O	100891684	PLIUCYCUYQIBDZ-ITCDGTHUSA-N	300.442	4.689	30	40	DJEB	
CCCCCCCNCCSCCNCCCCCCC	100923506	PMAXZTVMZJTMGQ-UHFFFAOYSA-N	316.599	4.840	30	40	DJEB	
Cc1c(Cl)cccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F	575357982	UTXDAAKIXGHIEM-UHFFFAOYSA-N	322.607	4.664	30	40	DJEB	
Cc1ccc(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1	358068	JODQIJASZRQFKV-XDHOZWIPSA-N	306.321	4.914	30	40	DJEB	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C(C)=C\CO	31164265	DOYKMKZYLAAOGH-LKSSOPPLSA-N	320.473	4.569	30	40	DJEB	biogenic,in-vitro
O=C(/C=C/Nc1ccncc1)c1ccc(-c2ccccc2)cc1	32100231	GZVARBCAIGXBQM-NTCAYCPXSA-N	300.361	4.557	30	40	DJEB	
CCN(CC)c1ccc(/C=N/c2ccc(F)c(F)c2F)cc1	33937	RCZJFRXECPISQE-SRZZPIQSSA-N	306.331	4.701	30	40	DJEB	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(F)cc2)nc1O	1403323	GRSMFZMBUBGBGJ-UHFFFAOYSA-N	324.742	4.785	30	40	DJEB	
C#CCOc1c(Cl)cc(CNc2ccc(F)cc2)cc1Cl	6295357	RHMRUCHMBRJJQD-UHFFFAOYSA-N	324.182	4.757	30	40	DJEB	
Cc1cccc(/N=C/c2c(C)c(Cl)c(C)c([N+](=O)[O-])c2O)c1	15135114	UGFSXXRMVMHOTB-QGMBQPNBSA-N	318.760	4.630	30	40	DJEB	
Cc1sc(N/N=C/c2cccc(F)c2)nc1-c1ccccc1	82371978	KSRTZOGQSOEACI-YBFXNURJSA-N	311.385	4.704	30	40	DJEB	
CCCCCCCC[P@@](=O)(N1C[C@@H]1CC)N1C[C@H]1CC	301054448	OTYYVCQRIOKLHT-MUDSPORESA-N	300.427	4.728	30	40	DJEB	
CCCCN/C(=N\c1cccc(C(F)(F)F)c1)c1cccnc1	50914223	WPUXYAGYAZOGBG-UHFFFAOYSA-N	321.346	4.568	30	40	DJEB	
N#CCCN(c1ccccc1)c1cccc(Br)c1	95915554	VUXRUSYZEBXHFL-UHFFFAOYSA-N	301.187	4.501	30	40	DJEB	
C=C[C@H](CC(=O)N1C[C@H](C)[C@H]1c1ccccc1)c1ccccc1	95976168	GEEONDJHWOILGR-FVJLSDCUSA-N	305.421	4.566	30	40	DJEB	
C[C@@H]1C[C@H]2[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	118924633	VIOHBAKRYSSFFE-NADKITPMSA-N	316.485	4.515	30	40	DJEB	
COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1O	5248822	IIARCBXHJREYRM-KGENOOAVSA-N	319.360	4.944	30	40	DJEB	
CCCCCCSCCS[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	5712045	XIAWUTIWHMYGOY-ULNGMOCLSA-N	301.521	4.662	30	40	DJEB	
COc1cc(C(=O)/C=C/c2c(Cl)cccc2Cl)ccc1O	6433160	LVQLXMCWKYYCDU-SOFGYWHQSA-N	323.175	4.604	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1OC	7744383	ZMGHNHWGAPMRMP-ZRDIBKRKSA-N	318.372	4.753	30	40	DJEB	
CCCCCCCCC[C@H](C)COC(=O)CN1CCCCC1	97951764	YVNGBCIYEHIWQC-SFHVURJKSA-N	311.510	4.792	30	40	DJEB	
C=CCOc1ccc(CNc2ccc(C)c(C)c2)cc1OCC	409115423	ROXNCYUQATZQEM-UHFFFAOYSA-N	311.425	4.879	30	40	DJEB	
CCOc1ccc2nc(SCc3ccccc3)c(C#N)cc2c1	422075	CWWKDHTXSVJVFL-UHFFFAOYSA-N	320.417	4.797	30	40	DJEB	
Cc1cc(/C=N/c2cccnc2)c(C)n1-c1ccc(Cl)cc1	408737768	GRVQYFCSZQHXJF-SRZZPIQSSA-N	309.800	4.893	30	40	DJEB	
COc1cc(N2CCCCC2)ccc1/C=N\c1ccccc1C	409249637	UXZDJLODROTJKT-QNGOZBTKSA-N	308.425	4.745	30	40	DJEB	
CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(CC(C)C)cc2)cc1	12819245	UCTZMJUMTUCRBU-MDWZMJQESA-N	321.420	4.740	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N\CC23CCC4C[C@H](C[C@@H](C4)C2)C3)cc1	100763290	BVQAVWXDZWXYQC-KVLFZZJSSA-N	312.413	4.620	30	40	DJEB	
COc1ccc2c(-c3ccccc3)cc(SCC#N)nc2c1	2621293	BRJWDFLFGPLGHB-UHFFFAOYSA-N	306.390	4.526	30	40	DJEB	
CC(C)c1ccc(/C=C/C(=O)n2cc(C#N)c3ccccc32)cc1	226362267	SOPWTJPUIQOAEN-FMIVXFBMSA-N	314.388	4.990	30	40	DJEB	
COc1ccc(Oc2nc(C)c(-c3ccccc3)cc2C#N)cc1	1388578	TZFWCOOOEBXXDG-UHFFFAOYSA-N	316.360	4.730	30	40	DJEB	
C=C(C)C#CC[N+](CC)(CC)CC#Cc1cccc2ccccc12	1835167	SDCTURFPOBWVBI-UHFFFAOYSA-N	316.468	4.627	30	40	DJEB	
C#CCn1c(COc2ccc(C(C)(C)C)cc2)nc2ccccc21	6752655	PHGBYAUKWCAKDC-UHFFFAOYSA-N	318.420	4.546	30	40	DJEB	
CC(C)c1ccc([C@@H]2O[C@]23CSc2ccccc2C3=O)cc1	8782812	QFXYQNNHLVYFHQ-OALUTQOASA-N	310.418	4.609	30	40	DJEB	
CC(C)c1ccc(C(=O)/C=C/Nc2cc(F)cc(F)c2)cc1	51318671	LLLKTEXBWGLXOK-BQYQJAHWSA-N	301.336	4.897	30	40	DJEB	
N#Cc1ccc2ccn(Cc3c(Cl)cccc3Cl)c2c1	216945459	GFJPMTSGCJNXAD-UHFFFAOYSA-N	301.176	4.868	30	40	DJEB	
O=C(O)c1cc(/N=C\c2cccn2-c2ccccc2)ccc1Cl	408817833	OBTQDPIPBPXISE-NDENLUEZSA-N	324.767	4.580	30	40	DJEB	
N#Cc1cc(-c2ccccc2)oc1NC(=O)c1cccc(Cl)c1	144025	RLBSMTFJQBVMBG-UHFFFAOYSA-N	322.751	4.724	30	40	DJEB	
C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(Cl)cc1	5936415	VBEAHITVOYCYAX-ZHACJKMWSA-N	301.729	4.534	30	40	DJEB	
Cc1cc(/N=C(/S)SC(C)C)ccc1Br	6484546	FYEQSFZOWCLDJX-UHFFFAOYSA-N	304.278	4.816	30	40	DJEB	
CC1(C)C[C@H]2C[C@@](C)(CN2CC#C[C@]2(C)CCCC(C)(C)O2)C1	100224627	KTCNDAUIRVPASO-WMQCIHAUSA-N	317.517	4.628	30	40	DJEB	
C=CCc1cc(C(=O)N[C@@H](C)c2cc(C)ccc2C)ccc1OC	218655337	QJMGMNMTLMHJTC-INIZCTEOSA-N	323.436	4.532	30	40	DJEB	
C=CCN(C(=O)c1ccccc1)c1nc(-c2ccccc2)cs1	3558685	WUGXXGFATNYKOR-UHFFFAOYSA-N	320.417	4.643	30	40	DJEB	
Cc1cccc(N/C(S)=N\[C@H]2CCSc3ccccc32)c1	5225396	YTLJAXHEKBPJQN-HNNXBMFYSA-N	314.479	4.930	30	40	DJEB	
O=C1/C(=C\c2csc(-c3ccco3)n2)Sc2ccccc21	96035429	ORGDFTDVARSYSX-RIYZIHGNSA-N	311.387	4.733	30	40	DJEB	
C=CCn1c(-c2ccccc2)csc1=Nc1ccccc1OC	334157788	AZOSBYCWLKLLCM-UHFFFAOYSA-N	322.433	4.644	30	40	DJEB	
Cc1ccc(/N=C/c2cccn2-c2ccc(C(=O)O)cc2)cc1C	409236959	HEVMHCISUOFFEQ-FYJGNVAPSA-N	318.376	4.543	30	40	DJEB	
Cc1ccc(/N=C/c2ccc(O)c(Br)c2)c(C)c1	4739373	RJTDBXGLHSJJPQ-RQZCQDPDSA-N	304.187	4.522	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1OC	6581249	VOCWKGFFNOMSGD-DHZHZOJOSA-N	318.372	4.753	30	40	DJEB	
Cc1c(/C=N/Nc2nc3ccccc3s2)c2ccccc2n1C	6996078	FAEJUFCZNWRIIC-YBFXNURJSA-N	320.421	4.542	30	40	DJEB	
CCCCC[C@H](C[N+](C)(C)C)C(=O)/C=C\c1ccc(Cl)cc1	16979247	UCPLHEGTSICXHV-VWILAXROSA-N	322.900	4.825	30	40	DJEB	
N#Cc1cc(N)ccc1Nc1ccccc1Oc1ccccc1	225498782	SDNOKMCPKWYGOR-UHFFFAOYSA-N	301.349	4.676	30	40	DJEB	
Fc1cc(/C=N/c2cccc(Cl)c2)ccc1N1CCCC1	409091071	SVZXXMZNWQGFRK-UDWIEESQSA-N	302.780	4.830	30	40	DJEB	
CCCCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	1083806327	JCRBLCWIYQWUIX-UHFFFAOYSA-N	320.195	4.867	30	40	DJEB	
C/C(=N\Oc1cccc(F)n1)c1ccc(Oc2ccccc2)cc1	5184413	CGGCOEPGIANYKC-HYARGMPZSA-N	322.339	4.816	30	40	DJEB	
Cc1ccc(C)c(/N=C/c2c[nH]c3ccccc23)cnsn1	5547550	FFJBBGMIWFBINH-FBAJEVRCSA-N	308.410	4.511	30	40	DJEB	
C[C@H]1CC(C)(C)N(C)c2ccc(/C=N\c3ccccc3O)cc21	223526562	KNFNAAQBRIWWDO-DTHVTWRFSA-N	308.425	4.865	30	40	DJEB	
C=CCOc1cccc(NC(=S)NC2CCCCCCC2)c1	225518105	ITAHLNKIBVTCDT-UHFFFAOYSA-N	318.486	4.651	30	40	DJEB	
CCCCOc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1	5693972	NRJHARWKEMUGPR-RCCKNPSSSA-N	319.408	4.860	30	40	DJEB	
N#Cc1c(/N=C/c2c[nH]c3ccccc23)sc2c1CCCC2	17264824	ARCUDLZSQGILCL-SRZZPIQSSA-N	305.406	4.730	30	40	DJEB	
CC[C@@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])cc(C)c1O	38179981	UTKYKIJOXJYCMV-ZGXHQARYSA-N	312.369	4.873	30	40	DJEB	
N#Cc1cc(Cl)c(OCc2ccccc2)c(Br)c1	216910767	OIJFTEQTJOVMMF-UHFFFAOYSA-N	322.589	4.553	30	40	DJEB	
Cc1cc(Cl)c2c(c1)C(=O)/C(=C\c1ccc(Cl)cc1)O2	1644464	KKKGJPXNYLRKKI-RIYZIHGNSA-N	305.160	4.918	30	40	DJEB	
CCSc1nc(-c2ccco2)cc(-c2ccccc2)c1C#N	5333275	VWRJTUUPEBEPTC-UHFFFAOYSA-N	306.390	4.992	30	40	DJEB	
Cc1cc(/C=N\OCc2ccccc2)c(C)n1-c1ccc(F)cc1	12445270	WVUSIYMFDCHDGG-XKZIYDEJSA-N	322.383	4.784	30	40	DJEB	
COc1ccc(Cl)cc1N/C=C/C(=O)c1cc(C)ccc1C	44844618	JHUZUCOSKCSKGP-CMDGGOBGSA-N	315.800	4.774	30	40	DJEB	
Cc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1	5745148	SSFBIJVHFIFWPE-MDZDMXLPSA-N	301.183	4.654	30	40	DJEB	
CCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC	72170736	HIJBXZSGPFEYDT-UHFFFAOYSA-N	312.450	4.570	30	40	DJEB	in-vitro
CCCCCCCOc1ccc(C(=O)CCC(=O)OCC)cc1	100331701	JEZSLKGDMBNUEZ-UHFFFAOYSA-N	320.429	4.562	30	40	DJEB	
C=CCOC(=O)c1ccc(OCc2cccc3ccccc23)cc1	216852471	IQRZHWHJOMHPKQ-UHFFFAOYSA-N	318.372	4.762	30	40	DJEB	
N#Cc1ccncc1N[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)C1	542137467	NEPHLAIBNHVYLS-JOCQHMNTSA-N	318.207	4.618	30	40	DJEB	
N#Cc1cccc(/C=C(\C(=O)c2ccccc2)c2ccccc2)c1	6514033	MXHROFBPTBYFLW-QNGOZBTKSA-N	309.368	4.982	30	40	DJEB	
CC(/C=C/c1ccccc1)=N/Nc1ccccc1Br	5003337	FTMKUXWPJKFBCP-FEYWXZCKSA-N	315.214	4.950	30	40	DJEB	
O=C(/C=C/Sc1nc2ccccc2o1)c1ccc(Cl)cc1	174282	OAWJUYRVHUPOFL-MDZDMXLPSA-N	315.781	4.970	30	40	DJEB	
Clc1ccc(Cl)c(/N=C/c2n[nH]nc2-c2ccccc2)c1	5323872	BGSHQSSNHOQUMJ-GIJQJNRQSA-N	317.179	4.529	30	40	DJEB	
COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1	5363643	FGVUNVAUKRYDJY-YBFXNURJSA-N	323.421	4.573	30	40	DJEB	
C=CCOc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12	103157100	WCTDTSOGXGUCRV-PXCRPINLSA-N	310.437	4.677	30	40	DJEB	
Cc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1	408739454	WKSUPZDLCGFACF-DEDYPNTBSA-N	319.364	4.753	30	40	DJEB	
CCC[S+](CCC)CC(=O)c1ccc(-c2ccccc2)cc1	4777900	GSWFYDAXROIUDF-UHFFFAOYSA-N	313.486	4.975	30	40	DJEB	
COc1ccccc1/C(=N\c1ccccc1)N(O)c1ccccc1	104130931	SFXYZJAJGUXDGV-QZQOTICOSA-N	318.376	4.669	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O	253387692	RNWHJFUXZQBBLK-NRAVYYBTSA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
Cc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3C)NC2=O)cc1	5376297	WGTBHAKDCAQIIS-BOPFTXTBSA-N	322.433	4.503	30	40	DJEB	
CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O	72108660	RGRXZGKXEJHPQQ-UHFFFAOYSA-N	304.430	4.932	30	40	DJEB	biogenic,in-vitro
CC(C)Cc1nnc([C@H](C)S[C@@H](C)c2ccc(C#N)cc2)o1	95412915	JHJMGWAGSZXSJE-STQMWFEESA-N	315.442	4.695	30	40	DJEB	
N#Cc1c(/N=C/c2c(F)cccc2Cl)sc2c1CCC2	62607	SOHUQDJXDAROFB-UFWORHAWSA-N	304.777	4.652	30	40	DJEB	
C/C(=C\C=C\c1ccco1)C(=O)c1ccc(Br)cc1	13300901	OUHKVDMMOQRVOS-RQXNJNRTSA-N	317.182	4.885	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2cccc3c2CCCC3)cc1	51318772	XOMWPAIZSWIRPX-CCEZHUSRSA-N	321.420	4.773	30	40	DJEB	
Cc1ccc2c(c1)c1c(n2C)C(=O)/C(=C\c2ccc(F)cc2)CC1	4792945	ITNOIRJWIMUYIG-QINSGFPZSA-N	319.379	4.838	30	40	DJEB	
N#Cc1ccccc1COc1ccc(Cl)cc1Br	7005999	IPMMWMILIFEZRF-UHFFFAOYSA-N	322.589	4.553	30	40	DJEB	
Cc1ccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c(C)c1	9223720	MLFLYCPQKMNQCT-UHFFFAOYSA-N	316.404	4.552	30	40	DJEB	
N#Cc1ccc(OCCOc2ccccc2-c2ccccc2)cc1	11893936	AWMMXGAUAXRLKJ-UHFFFAOYSA-N	315.372	4.683	30	40	DJEB	
C/C(=N\N(c1ccccc1)c1ccccc1)c1ccc(N)cc1	13142357	ZRESMWATKVYNQA-CJLVFECKSA-N	301.393	4.831	30	40	DJEB	
CC(C)Cc1nnc([C@@H](C)S[C@H](C)c2ccc(C#N)cc2)o1	95412916	JHJMGWAGSZXSJE-CHWSQXEVSA-N	315.442	4.695	30	40	DJEB	
COc1c(Cl)cc(-c2nc3cc(C#N)ccc3o2)cc1Cl	216792965	MTOPXDZLUOCBFT-UHFFFAOYSA-N	319.147	4.682	30	40	DJEB	
CC(=O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	9212411	RJKFOVLPORLFTN-OFELHODLSA-N	314.469	4.724	30	40	DJEB	
Cn1c(Cl)c(C(=O)/C=C/c2cccs2)c2ccccc21	96026282	AWJWBMHMYVJNNN-CMDGGOBGSA-N	301.798	4.789	30	40	DJEB	
CCCOC(=O)c1ccc(/N=C/c2cccc(Cl)c2)cc1	2131702	XGUMKMVPJRZIFP-XDHOZWIPSA-N	301.773	4.657	30	40	DJEB	
CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N	2327661	UJFIVLIFWNFOIZ-UHFFFAOYSA-N	314.454	4.900	30	40	DJEB	in-vitro
C=CCc1ccccc1OCc1nc2ccccc2n1CC(=C)C	5235836	VEDJPYRAHGABMT-UHFFFAOYSA-N	318.420	4.920	30	40	DJEB	
Cc1ccsc1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1	6079125	KYEPETDVJLWGSH-UHFFFAOYSA-N	319.385	4.814	30	40	DJEB	
COc1ccc(-c2csc(N/N=C/[C@H]3CC=CCC3)n2)cc1	6182108	XFPOHVQKFSXJCQ-FHXOWUIVSA-N	313.426	4.573	30	40	DJEB	
C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	15219027	WCTDTSOGXGUCRV-BNDYYXHWSA-N	310.437	4.677	30	40	DJEB	biogenic
Cc1cccc(/C=N\Nc2c(Cl)cc(Cl)cc2Cl)n1	96372346	XASHWWOTRAXSPQ-IDUWFGFVSA-N	314.603	4.796	30	40	DJEB	
CCCCCCCCCCNC(=S)Nc1nc(C)cs1	100950731	DLJYIEVTAJLIAP-UHFFFAOYSA-N	313.536	4.879	30	40	DJEB	
CCc1ccc(-n2c(C)cc(/C=N/c3cccnc3)c2C)cc1	408756006	XDKOMKFBJIDTRK-LPYMAVHISA-N	303.409	4.802	30	40	DJEB	
Fc1cc(/C=N\c2ccc(Cl)cc2)ccc1N1CCCC1	409084355	BICXRCNYJOOYBN-NDENLUEZSA-N	302.780	4.830	30	40	DJEB	
C(#CP(C#Cc1ccccc1)c1ccccc1)c1ccccc1	3149810	LSBIKSPMEIYTLL-UHFFFAOYSA-N	310.336	4.812	30	40	DJEB	
Cc1cc(Br)cc(/C=N/c2c(C)cccc2C)c1O	6207453	UGAUTXSHENQLNM-GIJQJNRQSA-N	318.214	4.831	30	40	DJEB	
O=C(/C=C/c1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1	7058672	QTPOEOWXDLMTDH-BQYQJAHWSA-N	321.254	4.510	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](C)CC(=O)O	105420419	RNWHJFUXZQBBLK-RJISSLQISA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
Clc1ccc2c(N/N=C3/CCc4ccccc43)ccnc2c1	33451221	VCZGRVCIOVLNOM-PGMHBOJBSA-N	307.784	4.651	30	40	DJEB	
COc1cc(C)c(/C=N/c2cc(Cl)ccc2C)cc1OC	408548870	MMKRJVFBCOHVHN-VXLYETTFSA-N	303.789	4.725	30	40	DJEB	
Cc1ccc(-n2c(C)cc(/C=N/Nc3ccccc3)c2C)cc1	408739360	VWMVHPFZWQNLMJ-KGENOOAVSA-N	303.409	4.849	30	40	DJEB	
Cc1c(/N=C/c2c(O)ccc3ccccc23)cccc1[N+](=O)[O-]	46039	LYALSHAOEFCDPS-YBFXNURJSA-N	306.321	4.513	30	40	DJEB	
C/C=C/C[N+]1(CC#Cc2cccc3ccccc23)CCCCC1	2267767	KGIWPXYHPFKLIU-NSCUHMNNSA-N	304.457	4.768	30	40	DJEB	
CC(C)c1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1	4924334	YVVCVFDPNJZPIX-VXLYETTFSA-N	316.788	4.608	30	40	DJEB	
CN/C(=N\c1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1	20404802	VPTRPFRBUBPALC-UHFFFAOYSA-N	313.615	4.945	30	40	DJEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(OC(C)(C)C)cc1	95631428	YPDBGPQTKMJKJA-IEBWSBKVSA-N	302.458	4.793	30	40	DJEB	
CC(C)/C(Cl)=N\OC(=O)Nc1ccc(Cl)c(Cl)c1	97956082	YSIAAVBFFUMJIS-MHWRWJLKSA-N	309.580	4.750	30	40	DJEB	
O/N=C\c1ccc(OCc2cccc3ccccc23)c(Cl)c1	100250160	RGZYPGTXUPCOGG-JAIQZWGSSA-N	311.768	4.880	30	40	DJEB	
Clc1ccc(/C=N/c2ccc(Br)cc2)s1	408965012	FNTVOUXXOKSQPF-VGOFMYFVSA-N	300.608	4.915	30	40	DJEB	
Cc1cc(C(=O)/C=C/c2cccc(Br)c2)c(C)o1	7910129	XWSYSJLDHHNZEH-VOTSOKGWSA-N	305.171	4.555	30	40	DJEB	
C[C@@H](Cc1cccs1)/N=C(/S)Nc1ccc(Cl)cc1	13865532	JLVIXEGSFIYTLB-JTQLQIEISA-N	310.875	4.730	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)NCc2ccco2)cc1	100153270	ZHSYZAZPTPZFRR-UHFFFAOYSA-N	315.413	4.559	30	40	DJEB	
CC(C)c1ccc(NC(=S)N/N=C2/CCCC[C@@H]2C)cc1	103388663	YKNYKAVWSIIXCS-LAVFMPCWSA-N	303.475	4.663	30	40	DJEB	
C=C(C)COc1cccc(C(=O)Nc2cccc(SC)c2)c1	219779749	NYGJRTGWNYYHHU-UHFFFAOYSA-N	313.422	4.616	30	40	DJEB	
C=CCSc1ccccc1C(=O)N[C@@H](C)c1ccc(F)cc1	219815304	UDLIZCMDXIMVAU-ZDUSSCGKSA-N	315.413	4.595	30	40	DJEB	
CC(C)=CCOc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O	5186803	RSBMIQOGWNPOPL-ODLFYWEKSA-N	324.351	4.787	30	40	DJEB	biogenic
Cc1ccc(-c2nc(N/N=C/c3ccco3)sc2Cl)cc1	67321192	MFFMMKJZTQENDU-RQZCQDPDSA-N	317.801	4.811	30	40	DJEB	
CCCCC(=O)Nc1ccc2nc(N/N=C(/C)CC)sc2c1	72229637	WGOCGKBNQRZXHF-ODLFYWEKSA-N	318.446	4.623	30	40	DJEB	
COc1ccc(/C=N/CC2(c3ccccc3)CCCC2)cc1OC	507028	KGIIJQKCQMPIAL-PXLXIMEGSA-N	323.436	4.635	30	40	DJEB	
O=C1/C(=C\c2c(O)ccc3ccccc23)Sc2ccccc21	536304	RLZSTASUMRSQME-WOJGMQOQSA-N	304.370	4.875	30	40	DJEB	
C=CCSc1c(CC)c(C)c(C#N)c2nc3ccccc3n12	2447015	ISHCIOXSHUZPIK-UHFFFAOYSA-N	307.422	4.508	30	40	DJEB	
C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CC[C@H](C)CCO	247894377	GTIFKCGLBKITLG-FEUVXWNVSA-N	306.490	4.763	30	40	DJEB	biogenic,in-vitro
Cc1sc(NC(=O)c2cccc3ccccc23)c(C#N)c1C	2737604	JOLLGDHIDYOFJU-UHFFFAOYSA-N	306.390	4.642	30	40	DJEB	
Cc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)o1	4189211	FMPFQLCWNDVOLW-CAOOACKPSA-N	317.801	4.811	30	40	DJEB	
C=CCc1cc(C(=O)N[C@H](CC)c2ccc(C)cc2)ccc1OC	30854204	CBOANBSQSIZWGZ-LJQANCHMSA-N	323.436	4.613	30	40	DJEB	
C=CCN(c1ccccc1)c1ccc(Br)cc1F	95915707	ZETMIPRRBCLNOU-UHFFFAOYSA-N	306.178	4.912	30	40	DJEB	
C=CCOc1c(Cl)cc(CNc2ccc(C)cc2)cc1OC	409113520	BLNNUQQYLHTBBQ-UHFFFAOYSA-N	317.816	4.834	30	40	DJEB	
c1ccc(CO/N=C(\c2cnc3ccccc3c2)C2CC2)cc1	4051318	PMFSXIXJWXWTDF-XDOYNYLZSA-N	302.377	4.566	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2oc3ccccc3c2Cl)c(O)c1	4771065	QURDEQOXYDXRBO-CMDGGOBGSA-N	312.752	4.996	30	40	DJEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1cc(Cl)ccc1Cl	5070816	CWEIESJRPQRRBS-AWQFTUOYSA-N	319.195	4.706	30	40	DJEB	
CC(C)c1ccc([C@@H]2O[C@@]23CSc2ccccc2C3=O)cc1	8782810	QFXYQNNHLVYFHQ-RBUKOAKNSA-N	310.418	4.609	30	40	DJEB	
Cc1ccc(-c2ccc(/C=N/Cc3ccccc3)o2)cc1C(=O)O	59104190	SQSHXIQZUNZFGP-FYJGNVAPSA-N	319.360	4.572	30	40	DJEB	
CCCCCCCCCNC(=O)c1cc(Cl)ccc1OC	97941813	ZTLWFVFSUQGCNA-UHFFFAOYSA-N	311.853	4.829	30	40	DJEB	
O=C(/C(=C/c1ccc(O)cc1)c1ccccc1)c1ccccc1	5810696	RZBABEFHJKXEBA-HMMYKYKNSA-N	300.357	4.816	30	40	DJEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/C23CC4CC(CC(C4)C2)C3)c1	5940282	VYVZNHKDOVCPCD-VXLYETTFSA-N	318.804	4.636	30	40	DJEB	
CCCCCCCCCC(=O)Nc1nnc(SCC)s1	8452241	KSDRIQLCSPKPJB-UHFFFAOYSA-N	315.508	4.729	30	40	DJEB	
O=C1/C(=C\c2ccc(Cl)c(Cl)c2)COc2ccccc21	33372332	XGSNGENKFDYQGH-XFFZJAGNSA-N	305.160	4.652	30	40	DJEB	
Cc1nc(N)c(C#N)c(-c2ccccc2Cl)c1-c1ccccc1	35342896	OWQWEIOKRFBGTA-UHFFFAOYSA-N	319.795	4.831	30	40	DJEB	
CCCCCCCCOc1c(Cl)cc(CO)cc1OCC	408540693	VEIOVVCHGZKMSP-UHFFFAOYSA-N	314.853	4.970	30	40	DJEB	
CN(C)c1ccc(/N=C\c2cccn2-c2ccc(Cl)cc2)cc1	408852130	INJOUKGAEYDTKY-STZFKDTASA-N	323.827	4.947	30	40	DJEB	
C=CCOc1c(CC=C)cc(CNc2cccc(C)c2)cc1OC	409114527	GXFCMJYIDORSBW-UHFFFAOYSA-N	323.436	4.909	30	40	DJEB	
O=C1c2ccc3ccccc3c2CC[C@@H]1[n+]1ccc2ccccc2c1	4782888	VORBVDRMVGQKJS-QFIPXVFZSA-N	324.403	4.651	30	40	DJEB	
C(=N/c1cccn2cc(-c3ccccc3)nc12)\c1cccs1	100924055	QQNQPOSODNKPGO-XDHOZWIPSA-N	303.390	4.813	30	40	DJEB	
Cc1cccc(C(=O)ON=C2c3ccccc3-c3ccccc32)c1	32116501	DOQBZASMYTUTMC-UHFFFAOYSA-N	313.356	4.585	30	40	DJEB	
O=C(/C=C/O)c1cccc(OCc2ccc(Cl)cc2Cl)c1	100469506	DAQRGWSMQMXBNX-VOTSOKGWSA-N	323.175	4.827	30	40	DJEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1cccc(Cl)c1Cl	5379134	IEPMVLYZKVPPRC-CAOOACKPSA-N	309.152	4.961	30	40	DJEB	
Cc1noc2c1[C@@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2	13692169	NBRXGZWLQAZBLZ-GOSISDBHSA-N	322.408	4.671	30	40	DJEB	
O=[N+]([O-])c1ccc(O/C(=N\c2ccccc2)c2ccccc2)cc1	104224799	ZMLFRLJAAHTHBN-VXPUYCOJSA-N	318.332	4.752	30	40	DJEB	
COc1ccc(/N=C\c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)cn1	223525481	UUTRUXZOQQFYGP-LQFJMUIISA-N	323.440	4.563	30	40	DJEB	
CCCCCCCc1ccc(C(=O)C(C)(C)OC(C)=O)cc1	575357479	MUJXRSVPHZKITJ-UHFFFAOYSA-N	304.430	4.724	30	40	DJEB	
C[C@@H](Oc1cccc2ccccc12)/C(O)=N/C1(C#N)CCCCC1	3408263	NGTIGTRUTYMIEM-OAHLLOKOSA-N	322.408	4.790	30	40	DJEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2[C@H]1CC=CCC1	9482673	JQUSGTNZJMZBTC-VBKZILBWSA-N	322.452	4.892	30	40	DJEB	
Cc1ccc(N/N=C2\C(O)=Nc3ccc(Cl)cc32)cc1Cl	20791305	UAEUILMSLCLMRA-UHFFFAOYSA-N	320.179	4.720	30	40	DJEB	
Cc1cc(/C=N/c2ccccc2)c(C)n1-c1cccc([N+](=O)[O-])c1	100116866	ISAPOYFJRLTLSW-DEDYPNTBSA-N	319.364	4.753	30	40	DJEB	
C=CC[C@]1(O)[C@@H](C)[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C	245232664	ZUUADKUWXZZSRS-CRMRCGQCSA-N	321.464	4.652	30	40	DJEB	
CN(C)c1ccc(/C=N/CC23CCC4C[C@@H](C[C@H](C4)C2)C3)cc1	100483606	NBIIJBIUHGBQDM-DFYAIVDISA-N	310.485	4.778	30	40	DJEB	
C=CCOc1ccc(/C=N/c2ccccc2)cc1Br	6295858	JXJNZQYNDSNMON-LDADJPATSA-N	316.198	4.765	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(C)cc2Cl)cc1	51318899	IHKPLQBQBZYTND-ZHACJKMWSA-N	315.800	4.856	30	40	DJEB	
CCC[C@H](C#N)NC(=O)c1cc2sc3ccccc3c2s1	58421195	VIYITMQYGNPFQR-SNVBAGLBSA-N	314.435	4.538	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1OC	71977188	ILZQEYLXWQBLRT-XYOKQWHBSA-N	324.420	4.897	30	40	DJEB	
O=C(/C=C/Nc1ccccc1Oc1ccccc1)C(F)(F)F	100405245	OURVZUKMEYDAEL-ZHACJKMWSA-N	307.271	4.536	30	40	DJEB	
CCCCCCCCCCOC(=O)C[N+](CC)(CC)CC	100496166	YAWBMBJFONWVFE-UHFFFAOYSA-N	300.507	4.547	30	40	DJEB	
CCCOc1ccc(/C=N/c2ccc(Cl)cc2)cc1OC	3085868	IOWOUIZQQOCUOF-XDHOZWIPSA-N	303.789	4.888	30	40	DJEB	
N#Cc1cc(Br)ccc1OCc1cccc(Cl)c1	11895205	KDYGZLYPUZYQFE-UHFFFAOYSA-N	322.589	4.553	30	40	DJEB	
CO[C@@H](c1ccc(C)cc1)c1c(C)oc2cc(C#N)c(C#N)cc12	78547655	FATONJFRTLXULN-FQEVSTJZSA-N	316.360	4.529	30	40	DJEB	
C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12	102994007	WCTDTSOGXGUCRV-ANTGDGSKSA-N	310.437	4.677	30	40	DJEB	biogenic
Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/Cc2ccccc2)o1	408960747	ILRFUXIZNYXMPR-FYJGNVAPSA-N	319.360	4.572	30	40	DJEB	
COc1cc(C(=O)/C=C/c2ccccc2)c(Cl)cc1Cl	575361469	HYBPNOZJNLWVGO-BQYQJAHWSA-N	307.176	4.898	30	40	DJEB	
Cc1cc(Cl)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O	6500868	FMHHATDPPMPIBU-KEBDBYFISA-N	303.833	4.742	30	40	DJEB	
O/N=C(/c1ccc(F)cc1)[C@@H]1C[C@@H]1c1c(F)cccc1Cl	13143095	JCXMNOYJSMDBBD-PYHFRIFQSA-N	307.727	4.600	30	40	DJEB	
COc1ccc2ccccc2c1[C@@H]1/C(=N\O)CCc2ccccc21	17060840	ZEQNGVUZHLTMJU-XLIXHQMESA-N	317.388	4.757	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(C)c(Cl)c2)cc1	51318900	OBUKIRVCLCIGJU-ZHACJKMWSA-N	315.800	4.856	30	40	DJEB	
N#CCCN(c1ccccc1)c1ccc(Br)c(F)c1	95915943	WHGVIHJLPBGQLR-UHFFFAOYSA-N	319.177	4.640	30	40	DJEB	
CC(C)=C1C(=O)C[C@@]2(C)C[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12	104191724	WIQJIYQQVYRKPQ-WRLGHDEWSA-N	302.458	4.986	30	40	DJEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc(N(C)C)cc2)C1	408564233	WOFDIFQZCDAHSL-UTZKEFOASA-N	314.473	4.854	30	40	DJEB	
CCOc1cccc(/N=C/c2ccc(N3CCCC3)c(C)c2)c1	59104926	UDKRQBRNVQEEOE-RCCKNPSSSA-N	308.425	4.745	30	40	DJEB	
C#CCOc1ccc(Cl)cc1CNc1cc(Cl)ccc1C	409117543	OJLYVDXXGDTPGU-UHFFFAOYSA-N	320.219	4.926	30	40	DJEB	
CCn1c(C)c(/C=C2\Cc3ccccc3C2=O)c2ccccc21	409371928	MQOHRJYEYOHLFO-DTQAZKPQSA-N	301.389	4.792	30	40	DJEB	
Clc1ccc(/C(=N\N2CCCCCC2)c2ccccc2)cc1	1574990	VZKCICTWFPVVJS-VZCXRCSSSA-N	312.844	4.968	30	40	DJEB	
FC(F)(F)c1cccc(/C=N/Nc2nc3ccccc3s2)c1	3909589	JAOMJTAYZBGQHR-DJKKODMXSA-N	321.327	4.761	30	40	DJEB	
Cc1cc(O)c(C(C)C)cc1/N=C/c1cc(Cl)ccc1O	17287789	RHUHMHOEBSLWDL-DJKKODMXSA-N	303.789	4.934	30	40	DJEB	
CC(=O)/C=C(\C)Nc1cccc2c1cc(-c1ccccc1)n2C	35325053	NMKWKGZBPJCKOA-WYMLVPIESA-N	304.393	4.750	30	40	DJEB	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=CC[C@H]1C3	100059658	RJIPNPHMQGDUBW-LGEIONFXSA-N	300.442	4.960	30	40	DJEB	biogenic,in-vitro
O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N1c2ccccc2CCc2ccccc21	100999021	MRJNCRPNZUXING-IISOXVCDSA-N	318.420	4.552	30	40	DJEB	
C=CCSc1ccccc1C(=O)Nc1ccccc1Cl	219796341	IQAPJJMXCHXBGO-UHFFFAOYSA-N	303.814	4.870	30	40	DJEB	
CSc1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc1	408935830	OCCWWXQTXUBCKB-GRSHGNNSSA-N	310.344	4.873	30	40	DJEB	
C=CCn1c(C)c(/C=C2\Cc3ccccc3C2=O)c2ccccc21	409373480	ULBAYQGRHAWQOK-SAPNQHFASA-N	313.400	4.958	30	40	DJEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)c1ccc(C(C)(C)C)cc1	6587247	QSNNTWVOZHSAMH-CQSZACIVSA-N	307.393	4.506	30	40	DJEB	
C=CCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1	21876944	DCASPWFVXCLXQP-UHFFFAOYSA-N	317.841	4.548	30	40	DJEB	
CCCCCCCCCCCCCO[C@H]1CCS(=O)(=O)C1	100747819	AWWJWHJUPZKGLI-KRWDZBQOSA-N	318.523	4.501	30	40	DJEB	
CCOc1ccc(Cl)cc1/C=C/C(=O)c1ccc(C)cc1	408691848	UFPMQBGFURKMDU-CSKARUKUSA-N	300.785	4.943	30	40	DJEB	
CCOc1ccc(Cl)cc1/C=N/NCc1ccc(Cl)cc1	10118680	NIQHQSQNRKNNJA-RGVLZGJSSA-N	323.223	4.516	30	40	DJEB	
Oc1ccc(/N=C\c2ccccc2OCc2ccccc2)cc1	18324046	MTQKAJBHWYYLNW-STZFKDTASA-N	303.361	4.722	30	40	DJEB	
CCOc1ccc(/C(C)=N\Nc2nc3ccccc3s2)cc1	38367095	ZPKMAZWQENVVSG-UNOMPAQXSA-N	311.410	4.531	30	40	DJEB	
Cc1cc(Cl)ccc1/N=C/c1cc(Br)ccc1O	44835866	ULTRQMUJHHWPJT-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2C)cc1	51318889	LRMDBTWFJAEIRX-ZHACJKMWSA-N	315.800	4.856	30	40	DJEB	
COc1ccc(Sc2ncc(-c3ccccc3)cc2C#N)cc1	3133101	AUBCIRBCYMVJLO-UHFFFAOYSA-N	318.401	4.780	30	40	DJEB	
O=C(/C=C/c1ccc(Cl)cc1)c1cccc(OC(F)F)c1	16740910	LBYIWYQGHGDOGO-RMKNXTFCSA-N	308.711	4.838	30	40	DJEB	
C=CCc1cc(/C=N\c2cc(C)ccc2C)cc(OCC)c1O	408855882	HQYXFYPVDGFIFR-BKUYFWCQSA-N	309.409	4.887	30	40	DJEB	
CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1ccc2ccccc2c1	1422989	NTBRYQXFCMFUEN-MRXNPFEDSA-N	320.388	4.514	30	40	DJEB	
C[C@@]12CCCC[C@H]1C[C@](O)(C#Cc1ccccc1Cl)CC2	3844273	LTOVIKQQHXWDIZ-WDSOQIARSA-N	302.845	4.803	30	40	DJEB	
C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1CC	4143660	CSTHTSWEEQLRRV-CIAFKFPVSA-N	321.464	4.796	30	40	DJEB	
C/C(=N\Nc1nc2ccccc2s1)c1ccc(Cl)s1	6672854	RALAZMSIPWDRTG-LZYBPNLTSA-N	307.831	4.847	30	40	DJEB	
COc1ccc(Br)cc1/C=N/c1cc(C)ccc1C	8367908	XTWKXFBPLVYMJQ-VCHYOVAHSA-N	318.214	4.825	30	40	DJEB	
Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1C1CCCC1	408768248	VJRAZLSJCQYNSI-UHFFFAOYSA-N	319.404	4.683	30	40	DJEB	
CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O	5554081	RNWHJFUXZQBBLK-DZDZPLTMSA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
CCOc1ccc(/N=C/C=C2/C=Cc3ccccc3N2C)cc1	31829237	YLZTXRLSZKSDKQ-IVUDTHCKSA-N	304.393	4.835	30	40	DJEB	
O/N=C1/CCCCCC[C@@H]1Sc1nc2ccccc2s1	100938982	QQUIGFRUMYQUPD-VMOJBDSFSA-N	306.456	4.941	30	40	DJEB	
CC(=O)c1cccc(/N=C/c2ccc(N3CCCC3)cc2C)c1	408959750	FDFSBVMRYZZQCJ-KGENOOAVSA-N	306.409	4.548	30	40	DJEB	
C#CCOc1c(Cl)cc(CNc2ccccc2C)cc1Cl	409120070	UWXANXKENNWRON-UHFFFAOYSA-N	320.219	4.926	30	40	DJEB	
Cc1ccccc1C(=C1C(=O)c2ccccc2C1=O)c1ccccc1	2226531	RBVRIYSPEHZLDC-UHFFFAOYSA-N	324.379	4.876	30	40	DJEB	
CCC[N+](/C=C/C(=O)c1ccc(CC)cc1)(CCC)CCC	2557625	HXMMTPYBMDQDBN-GHRIWEEISA-N	302.482	4.992	30	40	DJEB	
N#CCOc1ccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@@H]32)cc1	409159053	YUPRBWOOAMCITI-GJYPPUQNSA-N	320.367	4.555	30	40	DJEB	
CC[C@H](C(=O)Nc1sc2c(c1C#N)CCCC2)c1ccccc1	6118472	MAFQVXHTBCSPJY-AWEZNQCLSA-N	324.449	4.631	30	40	DJEB	
CCOc1ccccc1/C=N/NCc1c(Cl)cccc1Cl	9194951	DHDANGDQQPTSED-VXLYETTFSA-N	323.223	4.516	30	40	DJEB	
COc1cc(/C=N/c2ccc(C(C)C)cc2)cc(OC)c1OC	18066886	BNJVKTRSEJDNPE-UDWIEESQSA-N	313.397	4.586	30	40	DJEB	
O/N=C(C(=N\c1ccccc1)/c1ccccc1)\c1ccccc1	18155511	MRBGKLCHXYUXAZ-OLAQIDGISA-N	300.361	4.686	30	40	DJEB	
CCc1ccccc1/N=C/c1cccn1-c1ccc(OC)cc1	59104730	QZBYCJYHUIDHFQ-RCCKNPSSSA-N	304.393	4.799	30	40	DJEB	
CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3C[C@@H]3O[C@@]32C1	119349911	TZWWSSIPDKXTCH-ZLROWVDISA-N	304.474	4.566	30	40	DJEB	
C=C1[C@@H]2C[C@@H]3[C@@H](c4ccc(-n5cccn5)cc4)OCC[C@]3(C2)[C@@H]1C	257256731	KMQRSQXKWMKNMP-SFUAEMGMSA-N	320.436	4.552	30	40	DJEB	
Cc1cc(/N=C\c2cccn2-c2ccccc2)cc([N+](=O)[O-])c1C	408849077	UHYLBQXQXMMSMM-MOSHPQCFSA-N	319.364	4.753	30	40	DJEB	
Cc1cc(/N=C/c2ccc(F)c(F)c2)ccc1Br	3252288	OSBCWPGJSIFPFP-QGMBQPNBSA-N	310.141	4.786	30	40	DJEB	
Cc1ccc(/N=C/c2cc(Br)cc(C)c2O)cc1C	5546586	BGJPIKBSORTCDW-GIJQJNRQSA-N	318.214	4.831	30	40	DJEB	
O=C(/C=C/c1cccc(Cl)c1Cl)c1cccc([N+](=O)[O-])c1	5750082	VWINNLMLHHBLSG-BQYQJAHWSA-N	322.147	4.798	30	40	DJEB	
Cc1cc(C)c(C#N)c(S[C@H](C(=O)c2ccccc2)C(C)C)n1	28296527	DTBMEXBFGZGOOU-SFHVURJKSA-N	324.449	4.570	30	40	DJEB	
CCCCc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1	409092992	YKGONSPONWVEPQ-OQKWZONESA-N	322.452	4.616	30	40	DJEB	
CN1/C(=C/C(=O)c2ccc(Cl)cc2)Sc2ccccc21	230311	YQKVHOFMQZBZCQ-YBEGLDIGSA-N	301.798	4.606	30	40	DJEB	
C/C(=N\Nc1ncc(Cl)cc1Cl)c1cc2ccccc2o1	5868218	YKJLCHZUMXLMFF-DJKKODMXSA-N	320.179	4.971	30	40	DJEB	
Brc1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1	17920854	BAAWRWNWFZIBDZ-YBFXNURJSA-N	318.258	4.837	30	40	DJEB	
C/C(=C\C(=O)c1cccnc1)Nc1cccc(Cl)c1Cl	32100689	GZQGGOIBHZSMCK-CSKARUKUSA-N	307.180	4.587	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2ccccc2Cl)cc1	51318841	PWUILEQWTDNUBZ-VAWYXSNFSA-N	301.773	4.547	30	40	DJEB	
C(=N/c1cn(-c2ccccc2)nc1-c1ccccc1)\c1cccnc1	59483151	SIKGRVBXNZEBKO-HZHRSRAPSA-N	324.387	4.685	30	40	DJEB	
COc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)c(C)c1	408742629	WYEOWGDRVYFNNP-RGVLZGJSSA-N	310.422	4.566	30	40	DJEB	
CCCOc1ccc(Br)cc1/C=N/c1ccccc1	6941657	PPULMXIYDNPVFY-LDADJPATSA-N	318.214	4.989	30	40	DJEB	
COc1cccc2c(Nc3cccc(Cl)c3)c(C#N)cnc12	16841276	DDEOPFSMNZLFJD-UHFFFAOYSA-N	309.756	4.512	30	40	DJEB	
Cc1ccc(Cl)cc1/N=C/c1cccn1-c1ccc(O)cc1	409022080	IVDDTAJMWJHNTK-UDWIEESQSA-N	310.784	4.895	30	40	DJEB	
Cc1[nH]c2ccccc2c1/C=N/c1ccccc1Br	3250977	QGECQSSSTTYXJZ-VCHYOVAHSA-N	313.198	4.989	30	40	DJEB	
C=CCC1(O)[C@@H](C)[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1C	4866068	ZUUADKUWXZZSRS-XWQUXTCQSA-N	321.464	4.652	30	40	DJEB	
CCCc1ccc(O)c(/N=C/c2c(O)ccc3ccccc23)c1	13125587	HGMTUYBBTMPXNB-FYJGNVAPSA-N	305.377	4.954	30	40	DJEB	
CCc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1	71976902	RIKZUQGWXVRKTL-KPKJPENVSA-N	315.210	4.908	30	40	DJEB	
C=CCc1ccc(OC(=O)Nc2cccc(Cl)c2)c(OC)c1	1020895	DZTOIZKNLHWQLF-UHFFFAOYSA-N	317.772	4.688	30	40	DJEB	
COc1ccc2cc(/C(C)=N/Nc3ccccc3C)ccc2c1	4923623	RSHCPGYQMKDVBC-RCCKNPSSSA-N	304.393	4.993	30	40	DJEB	
N#C[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)N(c2ccccc2)O1	20523106	HENJGMNEKAITCH-CZUORRHYSA-N	319.191	4.769	30	40	DJEB	
CC/C(C)=N/Nc1nc2c(N3CCC(C)CC3)cccc2s1	57328234	ZSQLNQGQZDHGOB-CPNJWEJPSA-N	316.474	4.730	30	40	DJEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1nc3ccccc3s1)C2	100261890	WCXFXJVDGMDUHM-XIKOKIGWSA-N	312.438	4.617	30	40	DJEB	
CC[C@@H](C)Oc1ccc(/C=N\c2cccc(O)c2)cc1Cl	409014983	RBHRWFKYJUMOTE-ZDFPAGSVSA-N	303.789	4.974	30	40	DJEB	
C=CCc1ccc(OC(=O)Nc2ccccc2Cl)c(OC)c1	222693	TZTQYTUAAKMPOU-UHFFFAOYSA-N	317.772	4.688	30	40	DJEB	
COc1ccc(O)c(/C=N/N(c2ccccc2)c2ccccc2)c1	5163033	HGYYNOVGOXOEDV-RCCKNPSSSA-N	318.376	4.573	30	40	DJEB	
C#CCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1	6295376	GRFGAXAAEPOIKL-UHFFFAOYSA-N	306.192	4.618	30	40	DJEB	
CCCCCCCCCCCC[C@@H](C(=O)O)[C@H](C)C(=O)O	17653842	CADNMISJDLVPCK-LSDHHAIUSA-N	300.439	4.719	30	40	DJEB	biogenic
C/C(=N/O)c1ccc2c(c1)c1cc(/C(C)=N/O)ccc1n2C(C)C	100723989	ZWDYDBRHTBUPFL-AYRZQKSOSA-N	323.396	4.772	30	40	DJEB	
CC(=O)C1=CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1	253617347	STRCYECQHUNYRH-ORJOSYTKSA-N	314.469	4.724	30	40	DJEB	
O=C(/C=C/c1ccccc1OCc1ccccn1)c1cccs1	12773543	VRLGWTBMEYYBAQ-ZHACJKMWSA-N	321.401	4.618	30	40	DJEB	
N#Cc1ccc(-c2ccc(/C=N/c3ccc(F)cc3F)o2)cc1	409022573	BKCPMPAVEZKHSV-SSDVNMTOSA-N	308.287	4.847	30	40	DJEB	
N#CCc1ccc(Cl)c(Nc2ccccc2Br)c1	1857793657	WDSDQOAVBBGCBA-UHFFFAOYSA-N	321.605	4.912	30	40	DJEB	
O=[N+]([O-])c1cc(/C=N/c2ccc(F)c(Cl)c2)ccc1Cl	224143	ZGTUWSRYFNGEKY-REZTVBANSA-N	313.115	4.791	30	40	DJEB	
C=CCOc1nc(-c2cccs2)cc(-c2ccco2)c1C#N	4335561	AXTFOKMAKMJUBW-UHFFFAOYSA-N	308.362	4.507	30	40	DJEB	
O=C(/C=C/Oc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1	16400586	RDTBYLWDYNLHRN-BQYQJAHWSA-N	311.139	4.908	30	40	DJEB	
CCSc1ncc(/C=N/c2ccc(Cl)cc2Cl)n1C	100250872	DPVZCDRSNBWNCH-FRKPEAEDSA-N	314.241	4.590	30	40	DJEB	
C=C(C)COc1cccc(C(=O)N[C@@H](C)c2cc(C)ccc2C)c1	219785852	UJHPSHFRQHIRKL-KRWDZBQOSA-N	323.436	4.749	30	40	DJEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(-c2ccccc2)cc1	952989946	QIZGEAFCZUINOK-BGYRXZFFSA-N	303.405	4.677	30	40	DJEB	
CCC(CC)c1nc(C#N)c(NCc2ccccc2Cl)o1	352099	LXSWVSGUZDKXIK-UHFFFAOYSA-N	303.793	4.715	30	40	DJEB	
Cc1ccc(N/N=C(\C#N)c2nc(-c3cccs3)cs2)cc1	4135156	KNNZSMKYSOFXLZ-DEDYPNTBSA-N	324.434	4.520	30	40	DJEB	
CCCc1ccc(/C=N/NCc2c(Cl)cccc2Cl)o1	9197877	LOZPMZIWNTVVJQ-GIJQJNRQSA-N	311.212	4.663	30	40	DJEB	
C=CCn1c(-c2ccc(C)cc2)cs/c1=N\c1cccc(O)c1	16804917	CGMUTRPRDFHAOC-VXPUYCOJSA-N	322.433	4.649	30	40	DJEB	
C=C1[C@@H](O)C[C@@]2(C)[C@@H](C)CCC[C@@H]2[C@@]1(C)CC/C(C)=C/C(=O)O	238733549	RRGXTNAHUODMQF-QFFKMUHGSA-N	320.473	4.567	30	40	DJEB	biogenic,in-vitro
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2cccc(OC)c2)C1	408564019	UPXSWZNSHOAMGX-SZGUKTLCSA-N	301.430	4.796	30	40	DJEB	
CN(C)CC/C=C1\c2ccccc2CSc2ccc(C#N)cc21	5810	FSIRGTNPQFDCCD-QGMBQPNBSA-N	320.461	4.547	30	40	DJEB	
COc1ccc(/N=C/c2ccc(C#Cc3ccccc3)cc2)cc1	3136735	LMWUUIXJQBTMSK-HAVVHWLPSA-N	311.384	4.846	30	40	DJEB	
Cc1oc2ccccc2c1/C=N/Nc1nc2ccccc2s1	5257513	NMXBHUNNOUTGFG-VCHYOVAHSA-N	307.378	4.797	30	40	DJEB	
N#Cc1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1	6945602	MRSXBUSUPXOJSU-UHFFFAOYSA-N	314.344	4.603	30	40	DJEB	
C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(F)cc1	9090082	UBTAVUFTDVTGTN-ODXCJYRJSA-N	322.383	4.658	30	40	DJEB	
O=C(/C=C/Nc1ccccc1O)c1ccc(Cl)c(Cl)c1	18116134	NAEKXXNQJRPGFH-BQYQJAHWSA-N	308.164	4.508	30	40	DJEB	
Cc1nn(Cc2ccccc2)c(C)c1/C=N/c1ccc(Cl)cc1	20103606	UZGPQUUZFZUFSH-CIAFOILYSA-N	323.827	4.952	30	40	DJEB	
COc1cccc(-c2nc(NN=C3CCCCC3)sc2C)c1	54362889	ZGAHSTOPVJRVFB-UHFFFAOYSA-N	315.442	4.859	30	40	DJEB	
Cc1cc(O)c(/N=C/c2ccc(Br)cc2)cc1C	70461128	SFLCUNUSTCGMHU-RQZCQDPDSA-N	304.187	4.522	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N\CC23CCC4C[C@@H](C[C@H](C4)C2)C3)cc1	100763297	BVQAVWXDZWXYQC-HPQAJRKFSA-N	312.413	4.620	30	40	DJEB	
Cc1ccc(/C(=N/C(=O)c2cccc(C)c2)c2ccccc2)cc1	102946780	HLVIEPAZGCUFRA-XTQSDGFTSA-N	313.400	4.981	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)c(OC)c1	6338313	PEEGLLGJJAWWMB-KPKJPENVSA-N	310.393	4.723	30	40	DJEB	
CCOc1ccccc1-c1nc(-c2ccc(C#N)cc2)cs1	97907399	UHVKCGMWECLGCS-UHFFFAOYSA-N	306.390	4.747	30	40	DJEB	
O/N=C1/CCC=CCC[C@@H]1Sc1nc2ccccc2s1	100977145	FCWNNTCTCGAHLD-KEWCFWPCSA-N	304.440	4.717	30	40	DJEB	
CC1=C(/C=C\C(C)=C/C=C/C(C)=C\CO)C(C)(C)CCC1=O	299888591	PLIUCYCUYQIBDZ-YCLDSMJSSA-N	300.442	4.689	30	40	DJEB	
C=CCOc1ccc(/C(C)=N/Nc2nc3ccccc3s2)cc1	408737472	RGTBYODGWVUICY-DEDYPNTBSA-N	323.421	4.697	30	40	DJEB	
O=C(/C=C(\C(=O)c1ccccc1)c1ccccc1)c1ccccc1	16955847	MEBZZSFHCRISAQ-SILNSSARSA-N	312.368	4.836	30	40	DJEB	
C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(OC)cc1	17241539	JBBNBURQZKEXBK-VXPUYCOJSA-N	322.433	4.644	30	40	DJEB	
Cc1ccc(COc2c(Cl)cc(Cl)cc2/C=N/O)cc1	409047649	PFBXKKYBCIHNBG-QGMBQPNBSA-N	310.180	4.689	30	40	DJEB	
Cc1ccc(C(=O)C[C@H](c2ccc(Cl)cc2)C(C#N)C#N)cc1	251551	PAICSTHOLUEDGC-GOSISDBHSA-N	322.795	4.668	30	40	DJEB	
Cc1nc(N/N=C/c2c(Cl)cccc2Cl)sc1C	4697637	ZMMDKPZEVHOVCQ-GIDUJCDVSA-N	300.214	4.513	30	40	DJEB	
O=C(/C=C/c1ccccc1OCc1ccccc1)c1cccnc1	7739557	LJLHBGVOUAGOHF-OUKQBFOZSA-N	315.372	4.557	30	40	DJEB	
CCCCCC(/C=N/Nc1nc(C)cc(O)n1)=C\c1ccccc1	8619307	PJLHLMWDNLVTGO-DVAGZOOOSA-N	324.428	4.552	30	40	DJEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2[C@@H]1CC=CCC1	9482676	JQUSGTNZJMZBTC-VLIAUNLRSA-N	322.452	4.892	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc3[nH]c4ccccc4c3c2)cc1	100671408	VKMLGSSRNFDXJE-UDWIEESQSA-N	315.332	4.980	30	40	DJEB	
C[C@@H](Oc1ccccc1C#N)C(=O)c1ccc(C(C)(C)C)cc1	2635240	OMSJGEBKNWOEAS-CQSZACIVSA-N	307.393	4.506	30	40	DJEB	
CC(C)=CCC/C(C)=C/CC1=C(O)C(=O)c2ccccc2C1=O	4878577	WVKJMOFCZSHXHM-SDNWHVSQSA-N	310.393	4.961	30	40	DJEB	
CCOc1cc(C#N)ccc1OCc1ccc(Cl)cc1Cl	5953506	RBSXSJRCJPUFDM-UHFFFAOYSA-N	322.191	4.843	30	40	DJEB	
CCC/C(Cl)=N\OC(=O)Nc1cccc(C(F)(F)F)c1	73386046	ZZIIPDINXTXPCU-VCHYOVAHSA-N	308.687	4.606	30	40	DJEB	
Brc1ccccc1/C=N/C12CC3CC(CC(C3)C1)C2	104282681	FXTQHBZNLJFKPZ-YBFXNURJSA-N	318.258	4.837	30	40	DJEB	
C/N=C1\S[C@@H](c2ccccc2)S[C@@H](c2ccccc2)N1C	4313916	NXRDHIHFDYSEAH-MAUACMKFSA-N	314.479	4.782	30	40	DJEB	
Cc1c(C(=O)/C=C/c2csc([N+](=O)[O-])c2)oc2ccccc12	84068133	FTHQYKGRDIPNRM-VOTSOKGWSA-N	313.334	4.607	30	40	DJEB	
O=C1NC(=N\c2ccc(Cl)cc2)/C(=C/c2cccs2)S1	2708706	MMOZVQATHJODPS-WQLSENKSSA-N	320.826	4.929	30	40	DJEB	
CCCCCCCCc1ccc(/C(C=[N+](C)C)=C/N(C)C)cc1	97960729	MMFSAYZSLSBCGW-UHFFFAOYSA-N	315.525	4.835	30	40	DJEB	
CC/C(=C/C(=O)c1ccncc1)Nc1cc(C)ccc1Cl	408751409	NVRMPWOYORONAE-KAMYIIQDSA-N	300.789	4.632	30	40	DJEB	
Cc1ccc(N/N=C/c2ccc(Br)cc2)cc1Cl	4921914	LCQRLJLPJFARNQ-RQZCQDPDSA-N	323.621	4.857	30	40	DJEB	
CC(C)=CCOc1ccc2c(c1)O/C(=C\c1cccs1)C2=O	9419279	CWTMRWZGEDMWAA-BOPFTXTBSA-N	312.390	4.709	30	40	DJEB	
COc1ccc([C@H]2C[C@H]2/C(C)=N/OCc2ccc(F)cc2)cc1	12350976	JCSDVJPIZDVUDG-RTNGMJPVSA-N	313.372	4.531	30	40	DJEB	
C=CCSc1ccccc1NC(=O)N1CCc2ccccc2C1	40104115	QMFCXQMKBWVXHQ-UHFFFAOYSA-N	324.449	4.555	30	40	DJEB	
N#Cc1cccc(CN[C@@H](Cc2ccccc2)c2ccccc2)c1	53098411	JPZRUBTWLMYHOE-QFIPXVFZSA-N	312.416	4.632	30	40	DJEB	
O=C(/C=C\Nc1cccc(O)c1)c1ccc(-c2ccccc2)cc1	104724280	AUYOMYSBPRQSGR-YPKPFQOOSA-N	315.372	4.868	30	40	DJEB	
C=CCc1cc(C=O)ccc1OCc1cccc2ccccc12	408854731	APJIKVSAVLXBLO-UHFFFAOYSA-N	302.373	4.960	30	40	DJEB	
Cc1ccc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1	5186566	IEHDFXYKWHYPKU-BOPFTXTBSA-N	322.433	4.503	30	40	DJEB	
O=C(/C=C\c1ccccc1O)C(c1ccccc1)c1ccccc1	5722873	OUNXYUNDPLNWDU-NXVVXOECSA-N	314.384	4.807	30	40	DJEB	
Oc1ccccc1/N=C/c1ccc(OCc2ccccc2)cc1	46338	PLUJDTXBRWAEHY-KGENOOAVSA-N	303.361	4.722	30	40	DJEB	
O=C1C(=C2SCCS2)CC/C1=C\c1ccc(Cl)cc1	383959	HGAWOJUPFOXNAN-PKNBQFBNSA-N	308.855	4.778	30	40	DJEB	
Cc1ccc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)s1	6846678	KVNXFKMMVOABSE-PJQLUOCWSA-N	320.632	4.858	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1	8073538	NARWSBDJQZKYLF-UHFFFAOYSA-N	322.191	4.811	30	40	DJEB	
COc1ccccc1/C=N/Nc1nc(-c2ccccc2)c(C)s1	59193807	KFTDIDPEBGFGEV-XDHOZWIPSA-N	323.421	4.573	30	40	DJEB	
C=CCc1ccc(O[C@@H](C)c2nc3ccc(C)cc3[nH]2)c(OC)c1	76555537	OHQLJIZJEQVJCU-AWEZNQCLSA-N	322.408	4.748	30	40	DJEB	
CCCCCCCOc1ccc(/C=C(/C)[N+](=O)[O-])cc1OC	100073879	JSNKOGNZMPBVLJ-OWBHPGMISA-N	307.390	4.682	30	40	DJEB	biogenic
Oc1ccccc1/C=N/c1cccc(-c2nc3ccccc3[nH]2)c1	100456857	UVEIHYNTLWNRIH-FYJGNVAPSA-N	313.360	4.686	30	40	DJEB	
Fc1ccc(/N=C/c2ccc(N3CCCCC3)cc2)c(F)c1	408962253	XREMLZXWPFLTNT-FYJGNVAPSA-N	300.352	4.706	30	40	DJEB	
N#CCCCSc1nc(Nc2ccccc2)c2ccccc2n1	12522069	UYEOVYLSIFWQDW-UHFFFAOYSA-N	320.421	4.769	30	40	DJEB	
N#Cc1ccc(Nc2ccccc2Oc2ccccc2)c(N)c1	225498248	KOACKECILXWLKB-UHFFFAOYSA-N	301.349	4.676	30	40	DJEB	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@H](C)CCO	248194175	NSRKLZRKJJQJLD-DCFGKBGTSA-N	322.489	4.649	30	40	DJEB	biogenic,in-vitro
O=C1/C(=C/c2ccc(Br)cc2)Sc2ccccc21	195397	VOKKECZYTPXTJO-ZROIWOOFSA-N	317.207	4.779	30	40	DJEB	
O=C(/C=C/Sc1ccccc1)c1ccc(Br)cc1	495550	QUFXTUQXNSOHRN-ZHACJKMWSA-N	319.223	4.938	30	40	DJEB	
O=C(Nc1cccc(Cl)c1)O/N=C/c1ccc(Cl)cc1	5568712	QTATVJUGVLKARY-RQZCQDPDSA-N	309.152	4.576	30	40	DJEB	
C/C(=N\Nc1cccc(Cl)c1)c1ccc(Br)cc1	4933295	UHEZSXIXJOMWFK-LICLKQGHSA-N	323.621	4.939	30	40	DJEB	
O=C(/C=C/c1cccc(Cl)c1)c1ccc(Br)cc1	5749771	MIJGWQXJHYVBNQ-RUDMXATFSA-N	321.601	4.999	30	40	DJEB	
CC1(c2ccccc2)CC(/C(=N\O)c2cc3ccccc3o2)C1	15230052	XDDAYFAEQGVCGV-XUTLUUPISA-N	305.377	4.979	30	40	DJEB	
CCCCCCCCSc1nc2c3ccccc3ncn2n1	103005650	CQFSAHIDGYPKET-UHFFFAOYSA-N	314.458	4.730	30	40	DJEB	
CCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)c(OCC)c1	408691831	SQANTXZVSHOVIW-ACCUITESSA-N	310.393	4.689	30	40	DJEB	
Cc1ccc(Sc2oc(-c3ccc(C)cc3)nc2C#N)cc1	27062058	HWEPURPEGBICRZ-UHFFFAOYSA-N	306.390	4.981	30	40	DJEB	
COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1	71977020	LKEPYNQOZHHJGQ-XYOKQWHBSA-N	324.420	4.897	30	40	DJEB	
Cc1c(N=Cc2ccccc2O)cc2c(c1N)C(C)(C)CC2(C)C	257353447	RDULWXCBBSHYJV-UHFFFAOYSA-N	322.452	4.992	30	40	DJEB	
CC(C)(C)c1ccc(/C=[N+](\[O-])C(C)(C)C)c(C(C)(C)C)c1O	1716225	UENLIZGOGLIYMY-NDENLUEZSA-N	305.462	4.715	30	40	DJEB	
C[C@@H](NCc1cccc(C#N)c1)c1ccc(Cl)cc1Cl	11040474	HQTMYCQWOCMJHJ-LLVKDONJSA-N	305.208	4.716	30	40	DJEB	
CN1/C(=C\C(=O)CSC2CCCC2)C(C)(C)c2ccccc21	18059086	SELSFJSIHWLXHZ-PDGQHHTCSA-N	315.482	4.543	30	40	DJEB	
Fc1ccc(COc2ccc(/C=N/c3ccccn3)cc2)cc1	28292404	RHLZJLIJRCOVLP-LPYMAVHISA-N	306.340	4.550	30	40	DJEB	
O=C(/C=C\c1ccccc1Cl)c1ccc(Br)cc1	34869378	BEAOMTXVYPADSY-YFHOEESVSA-N	321.601	4.999	30	40	DJEB	
C[C@@H](C#N)CN(C(=O)N(c1ccccc1)c1ccccc1)C1CC1	542045410	CUNSHFBFPQNCRB-INIZCTEOSA-N	319.408	4.569	30	40	DJEB	
CCCCCCCC(=O)Nc1cc(OC)c(Cl)cc1OC	2086312	AHOGQVINTNLKQO-UHFFFAOYSA-N	313.825	4.656	30	40	DJEB	
COc1cc(/N=C/c2ccc(Br)cc2)ccc1Cl	5257051	WAMGKZIXJPBCAA-RQZCQDPDSA-N	324.605	4.862	30	40	DJEB	
Cc1ccc2[nH]c(S[C@H]3CCCCCC/C3=N/O)nc2c1	100965062	SHNUGYLYIPRESI-CCNLRRDASA-N	303.431	4.516	30	40	DJEB	
Cc1cc(C(=O)O)ccc1-c1ccc(/C=N\C2CCCCC2)o1	408961823	OGAWUMZDKSNWDD-NDENLUEZSA-N	311.381	4.705	30	40	DJEB	
CCOc1ccc(/N=C/c2cc(Cl)c(O)c(Cl)c2)cc1	6962133	HIQNBBDZBDMBGH-GIJQJNRQSA-N	310.180	4.848	30	40	DJEB	
Fc1ccccc1/C=N/c1nc2c(s1)-c1ccccc1CC2	408723453	VFYMUHWTYWATBW-RGVLZGJSSA-N	308.381	4.798	30	40	DJEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(-c3ccccc3)cc2)c1	62683	NVNZWJBSAINDMF-DEDYPNTBSA-N	318.332	4.718	30	40	DJEB	
Cc1c(Cl)cccc1/N=C/c1cc([N+](=O)[O-])ccc1Cl	65190	UVVRFRACMQYFQK-CAOOACKPSA-N	309.152	4.961	30	40	DJEB	
N#Cc1ccccc1NC(=O)c1cccc2c(Cl)cccc12	9141784	FOEKCAKAKSYINO-UHFFFAOYSA-N	306.752	4.617	30	40	DJEB	
CC1=Nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2C1(C)C	17887253	NDMFKSBKJRKOBS-YBFXNURJSA-N	307.353	4.729	30	40	DJEB	
Cc1ccc(Cl)cc1N/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C	100715247	VMAPGIMVGQGDAF-BFMMAWNYSA-N	303.833	4.969	30	40	DJEB	
Oc1cc(Cl)ccc1/N=C\c1ccc(N2CCCCC2)cc1	408960025	ICTUKCOOKLAYKN-MOSHPQCFSA-N	314.816	4.787	30	40	DJEB	
Oc1ccccc1/C=N/c1ccc2c(c1)ncn2C1CCCCC1	548340	ZQDXRYXOUAQPHK-FYJGNVAPSA-N	319.408	4.998	30	40	DJEB	
CCN(CC)[C@H](C)CC(C#N)(c1ccccc1)c1ccccc1	1683298	FMABBUZOXDQKFE-GOSISDBHSA-N	306.453	4.617	30	40	DJEB	
CCCC(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12	6417538	LPXHJTHLBLSBJS-UHFFFAOYSA-N	302.377	4.544	30	40	DJEB	
Cc1ccc(N/N=C\c2c(C)nn(-c3ccccc3)c2C)cc1C	409003270	ZAUZHORHOYPAML-BKUYFWCQSA-N	318.424	4.552	30	40	DJEB	
COc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1O	62377	PMAFBPHLEMCHLQ-KGENOOAVSA-N	318.376	4.895	30	40	DJEB	biogenic
O=C1/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)Sc2ccccc21	14920232	QCQVYDAWNRXVOS-ZSOIEALJSA-N	317.753	4.578	30	40	DJEB	
F/C(=C(\F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F	97947767	SAPOZTRFWJZUFT-UPHRSURJSA-N	300.042	4.532	30	40	DJEB	
FC(F)(F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103526365	RDTOHVCWSKMGDV-UHFFFAOYSA-N	316.085	4.797	30	40	DJEB	
CCC[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	4375755	UWBQKEUMMHOFLM-UUQDRWEJSA-N	308.425	4.709	30	40	DJEB	
C=C(C)CNC(=S)Nc1ccc2c(c1)c1ccccc1n2CC	7527802	KVURLJGAUNOKIG-UHFFFAOYSA-N	323.465	4.677	30	40	DJEB	
C(=N/Nc1ccccc1)\c1cccc(OCc2ccccc2)c1	59457196	JVHFATFIVDWAGI-RCCKNPSSSA-N	302.377	4.712	30	40	DJEB	
N#Cc1c2c(c(-c3ccc(Cl)cc3)[nH]c1=S)CCCC2	2553894	XLSVRZLHGBJWLG-UHFFFAOYSA-N	300.814	4.815	30	40	DJEB	
CCCCCCCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1	3148270	MWSDYYXEOIRAFR-UHFFFAOYSA-N	319.445	4.798	30	40	DJEB	
CCN(CC)CC#CC[C@@H](c1ccccc1)c1ccccc1C	6432570	OIZMOPVZTUGFFV-QFIPXVFZSA-N	305.465	4.862	30	40	DJEB	
C=CCN(CC=C)Cc1c(C)nc2ccc(CCCC)cc2c1O	8717214	WMQANWPMCQLKEY-UHFFFAOYSA-N	324.468	4.765	30	40	DJEB	
COC(=O)c1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1	13140800	ZIVHMPLAZSDLAM-SDNWHVSQSA-N	316.356	4.523	30	40	DJEB	
CC(C)(C)c1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)cc1	6049413	YMCYWMIABQRDIP-ONNFQVAWSA-N	322.404	4.651	30	40	DJEB	
CCCCC[C@@H](CN(C)C)C(/C=C/c1ccccc1Cl)=N/O	17064716	GCWDISGKPGMZSJ-SMXRGSRCSA-N	322.880	4.942	30	40	DJEB	
CC1=C(/C=C\C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1=O	96014715	GGCUJPCCTQNTJF-ANCKHZHCSA-N	314.425	4.782	30	40	DJEB	
COc1ccccc1NC(=O)c1ccccc1N=C1CCCCC1	349674	YQZBMZZRKVBOEZ-UHFFFAOYSA-N	322.408	4.984	30	40	DJEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2F)cc1C	44844132	ODQJYVTTYZDCBE-BQYQJAHWSA-N	303.764	4.904	30	40	DJEB	
CCn1c(N/N=C(/C)c2ccc(C)cc2C)nc2ccccc21	408692515	OFLILYRXWUVUHW-QNGOZBTKSA-N	306.413	4.509	30	40	DJEB	
C[C@H](C#N)CN(C(=O)N(c1ccccc1)c1ccccc1)C1CC1	542045413	CUNSHFBFPQNCRB-MRXNPFEDSA-N	319.408	4.569	30	40	DJEB	
COc1cccc(/C=N/c2ccc(-c3ccccc3)cc2)c1O	66159	YDNHNHWEKHIGAW-KGENOOAVSA-N	303.361	4.818	30	40	DJEB	
N#Cc1c(NC(=O)c2ccc3ccccc3c2)sc2c1CCC2	514032	YQGJOCCCXVEBNA-UHFFFAOYSA-N	318.401	4.514	30	40	DJEB	
Cc1ccc(O)c(/C(=N/Nc2ccccc2)c2ccccc2)c1	5541870	OSQLYCRVBMLHEG-LSDHQDQOSA-N	302.377	4.565	30	40	DJEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cc(Cl)ccc1Cl	6340876	WIEUJDLLMCHXQJ-QPJJXVBHSA-N	322.147	4.798	30	40	DJEB	
C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O	33831113	LNWOKEZJIRLIDO-ZJGHDVHGSA-N	320.473	4.567	30	40	DJEB	biogenic
C=CCc1cc(/C=N/c2ccccc2S)cc(OCC)c1O	59303372	NATVQFNWBRYQRX-XDHOZWIPSA-N	313.422	4.559	30	40	DJEB	
N#Cc1nc(CCC2CCCCC2)oc1NCCc1ccccc1	96346360	XBEHOBNDHNMYHX-UHFFFAOYSA-N	323.440	4.714	30	40	DJEB	
C=CCc1cc(C(=O)N[C@H](C)c2cc(C)ccc2C)ccc1OC	218655422	QJMGMNMTLMHJTC-MRXNPFEDSA-N	323.436	4.532	30	40	DJEB	
CC(C)=CCOc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O	9047646	PXQMYBWBOZGSAF-ODLFYWEKSA-N	324.351	4.787	30	40	DJEB	biogenic
COc1ccc(-n2cccc2/C=N\c2ccccc2Cl)cc1	408954367	SQKXCXSMEGSAAS-MOSHPQCFSA-N	310.784	4.890	30	40	DJEB	
COc1ccc(/C=N/c2ccc(C(C)=O)cc2)c2ccccc12	65714	FPASNOKXDBHPAR-FYJGNVAPSA-N	303.361	4.802	30	40	DJEB	
Oc1ccc2oc3c(c2c1/C=N/Cc1ccccc1)CCCC3	506812	OGCCVVJIVRDKLX-FYJGNVAPSA-N	305.377	4.636	30	40	DJEB	
Cc1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1Cl	3230917	GIFBCWDMIVQUPA-SRFURKKRSA-N	315.760	4.668	30	40	DJEB	
COc1ccccc1/N=C/c1cc(C)n(-c2ccccc2)c1C	408781794	DSJDEFPLDCWHPU-KGENOOAVSA-N	304.393	4.853	30	40	DJEB	
COc1ccc(/N=C/c2ccc(Sc3ccccn3)o2)cc1	50570	XTBZFBXWMPVKAM-XDHOZWIPSA-N	310.378	4.585	30	40	DJEB	
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2077712	SFXPZLCQRZASKK-CGHSHZOCSA-N	316.485	4.515	30	40	DJEB	endogenous,in-man
Clc1cc(/N=C/c2cccnc2)ccc1/N=C/c1cccnc1	3241683	CCNQSGVWRSNDNH-FWSOMWAYSA-N	320.783	4.631	30	40	DJEB	
C[C@@H](/N=C/c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2	4154693	NRLHTUREWHBFOH-IASSVUMPSA-N	312.413	4.619	30	40	DJEB	
Cc1ccc(C(=O)/C=C/Sc2nc3ccccc3o2)c(C)c1	6826476	PWKIAUIAPWFLDN-MDZDMXLPSA-N	309.390	4.933	30	40	DJEB	
COc1cccc(/C=C2\CCC/C(=C/c3cccc(O)c3)C2=O)c1	97998962	FXIFYJPESBCALZ-MJZABRMRSA-N	320.388	4.621	30	40	DJEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1cc(Cl)ccc1OC)C2	100261632	SODWNTMVABSRPI-XIKOKIGWSA-N	319.832	4.670	30	40	DJEB	
C=C(C)COc1cccc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)c1	219792887	GPCOOLBHRCNTNY-KRWDZBQOSA-N	323.436	4.749	30	40	DJEB	
Cc1cc(/C=N/c2ccc(F)cc2F)c(C)n1-c1ccccn1	409232746	PHUHVWOMJXOZNH-SSDVNMTOSA-N	311.335	4.518	30	40	DJEB	
C=CCNC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1	4050426	XSALYPKJDBWWEO-UHFFFAOYSA-N	323.870	4.706	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)O)[C@@H](C)CC[C@@]12C	5554076	RNWHJFUXZQBBLK-FQUQYDMUSA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
C=CCOc1ccc(CNC(C)(C)CC(C)(C)C)cc1OCC	7520922	YUUZHZDPSJKVPD-UHFFFAOYSA-N	319.489	4.955	30	40	DJEB	
Cc1cc(C)c(/N=C2\CCCN2Cc2ccccc2)c(C#N)c1	19229580	GXANNVSIWMCUOM-ZBJSNUHESA-N	303.409	4.501	30	40	DJEB	
CC(C)C1=CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O	68564931	MGLVTTCGMPKDDR-JXFKEZNVSA-N	300.442	4.644	30	40	DJEB	
CN(C)CCC[C@H]1c2ccccc2Sc2ccccc2[C@@H]1C#N	2021211	AIYQDMJWCMVRAQ-MAUKXSAKSA-N	322.477	4.884	30	40	DJEB	
C[S+]1C2(C3CC4CC(C3)CC2C4)C12C1CC3CC(C1)CC2C3	5662933	VIVOCHAUVBEQCV-UHFFFAOYSA-N	315.546	4.638	30	40	DJEB	
Cc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=O)c2C#N)cc1	12461946	SMXTVEZCNZVHER-UHFFFAOYSA-N	320.779	4.542	30	40	DJEB	
CCCCCCCCC(=O)NCCOc1ccc(CCC)cc1	102457717	DYOBKXGIMQBECU-UHFFFAOYSA-N	319.489	4.885	30	40	DJEB	
Cc1ccc(/N=C/c2cccc(Cl)c2Cl)cc1[N+](=O)[O-]	96266	URXSTUVJWKNWNM-CAOOACKPSA-N	309.152	4.961	30	40	DJEB	
C=CCOc1nc(-c2ccc(OCCC)cc2)nc2ccccc12	2374577	JTMXGTCBQFSYKF-UHFFFAOYSA-N	320.392	4.650	30	40	DJEB	
CCOc1ccc2ccccc2c1/C=N/c1ccc(OC)cc1	6964648	AOPWOBYUHSHNEM-KGENOOAVSA-N	305.377	4.998	30	40	DJEB	
Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(N)c2C#N)cc1	19841853	HJOGGPNHELJJNR-UHFFFAOYSA-N	319.795	4.831	30	40	DJEB	
CC[C@@H](C)Oc1ccc(/C=N/c2ccc(O)cc2)cc1Cl	409009972	ARULAKLKIBCFLP-ZGXHQARYSA-N	303.789	4.974	30	40	DJEB	
CC(=O)Nc1cccc(/N=C/c2ccc(Cl)cc2Cl)c1	50255	VIIZHCQALHIWBP-GIJQJNRQSA-N	307.180	4.702	30	40	DJEB	
C=CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C	2110240	DBLNATXNASCNQV-UHFFFAOYSA-N	320.388	4.565	30	40	DJEB	biogenic
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1	33421736	ATSHMFNBWPTQLJ-RMKNXTFCSA-N	321.254	4.510	30	40	DJEB	
Oc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)c(O)c1	286736	ZNOHUXQXCKUCRP-DEDYPNTBSA-N	304.349	4.592	30	40	DJEB	
C=CCSc1ccc(Cc2ccc(Cl)cc2Cl)nn1	3052258	SHSMCYVCRYRNOD-UHFFFAOYSA-N	311.237	4.652	30	40	DJEB	
Cc1[nH]c2ccccc2c1/C=N\Nc1nc2ccccc2s1	16249733	FSWWSQVVZRQJGZ-ZDLGFXPLSA-N	306.394	4.532	30	40	DJEB	
Cc1nc(N)c(C#N)c(/C=C/c2ccccc2)c1-c1ccccc1	408977856	GACCHUJRYKEXEX-OUKQBFOZSA-N	311.388	4.681	30	40	DJEB	
O=[N+]([O-])c1cccc(/C=N/c2ccccc2-c2ccccc2)c1O	4705048	RCJFNKKHPNDLDC-DEDYPNTBSA-N	318.332	4.718	30	40	DJEB	
CC(C)c1ccc(N/C(S)=N\N2[C@@H](C)CCC[C@@H]2C)cc1	13878975	BUTKNTYVLIJWGY-KBPBESRZSA-N	305.491	4.686	30	40	DJEB	
Cc1cc(Cl)c2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1)O2	16958728	KKKGJPXNYLRKKI-ZSOIEALJSA-N	305.160	4.918	30	40	DJEB	
Cc1ccc(-c2cc(CC#N)n(-c3ccc(Cl)cc3)n2)cc1	481589	XSJSRZDNQZXNTA-UHFFFAOYSA-N	307.784	4.567	30	40	DJEB	
CC(C)CCNc1nc(-c2ccccc2)c2c(c1C#N)CCCC2	20827597	GYGJRSMYCAAGDY-UHFFFAOYSA-N	319.452	4.957	30	40	DJEB	
CC1(C)C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21	1762847	NZLQBFFYNIFCHF-KAMYIIQDSA-N	307.349	4.542	30	40	DJEB	
O=C(/C=C(\NCc1ccccc1)c1ccccc1)c1ccccc1	4262712	NJFZGEXLQPOXMP-PGMHBOJBSA-N	313.400	4.700	30	40	DJEB	
Cc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1	4897323	YSOQBFSBVMUAOS-IZZDOVSWSA-N	301.183	4.654	30	40	DJEB	
O=C(O)c1cc(N/N=C/c2cccc3ccccc23)ccc1Cl	4922730	MSQILXOMXFJOSP-RGVLZGJSSA-N	324.767	4.637	30	40	DJEB	
N#Cc1c(/C=C\c2cccc3ccccc23)c2ccccc2oc1=O	6403000	RYDOWMBBHNBWAF-SEYXRHQNSA-N	323.351	4.988	30	40	DJEB	
C=C1CC2(C[C@@H](c3ccccc3)O[C@H](c3ccccc3)C2)OC1=O	17176261	KYNODWLDEFWGRT-OALUTQOASA-N	320.388	4.521	30	40	DJEB	
CCCCCCCC(=O)NCc1ccc(Cl)cc1Cl	100406425	MNZOBWQXZTXKBY-UHFFFAOYSA-N	302.245	4.970	30	40	DJEB	
CC[C@@H](C)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	1083807042	UDHFBWKGMNCWEV-ZCFIWIBFSA-N	320.195	4.865	30	40	DJEB	
C/C(=N\Nc1nc(C)cs1)c1ccc(-c2ccccc2)cc1	12200768	KLMWHJAZHUASQP-XSFVSMFZSA-N	307.422	4.955	30	40	DJEB	
C=C(C)COc1cccc(C(=O)N[C@H](CC)c2ccc(C)cc2)c1	219790217	KGQKQTDEIXTZTI-HXUWFJFHSA-N	323.436	4.831	30	40	DJEB	
CC[C@@H](C)n1c(C#N)cc(N)c1Sc1ccc(Cl)cc1	225888800	NHYWKMNKCGZFOW-SNVBAGLBSA-N	305.834	4.718	30	40	DJEB	
COc1ccc(Cl)cc1C(=O)/C=C/c1ccccc1Cl	5917940	GUUHJAHSJHKNHG-SOFGYWHQSA-N	307.176	4.898	30	40	DJEB	
C=CCNCc1ccccc1OCc1ccc(Cl)cc1Cl	6855942	CROQFPDSJYJCGX-UHFFFAOYSA-N	322.235	4.848	30	40	DJEB	
CC(C)c1ccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc1	13476967	ZJIHWGNQSCSUFJ-SFQUDFHCSA-N	322.433	4.702	30	40	DJEB	
Clc1ccc(/N=C/c2cccn2-c2nccs2)cc1Cl	100391381	RYQNYXCCNLRDCR-GIJQJNRQSA-N	322.220	4.991	30	40	DJEB	
C=C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1	253617093	CKYVWTCPDMRECD-IQDVQEQVSA-N	316.485	4.515	30	40	DJEB	
O=[N+]([O-])c1ccccc1-c1ccc(/C=N/c2ccccc2F)o1	70623	HUUDGRJPHYUYIV-YBFXNURJSA-N	310.284	4.745	30	40	DJEB	
CC(C)(C)c1ccc(-c2nnc(-c3cccc(C#N)c3)o2)cc1	16323295	ZLCOCQJSLWFPAE-UHFFFAOYSA-N	303.365	4.573	30	40	DJEB	
Fc1cc(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c1F	100501760	OSUMUXITIBIVNW-UHFFFAOYSA-N	316.122	4.606	30	40	DJEB	
CCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)s1	199798953	ABYGGXFANQPGOX-UHFFFAOYSA-N	322.323	4.950	30	40	DJEB	
CC1(C)CC(=O)C2=C(C1)ON(c1ccccc1)[C@H]2c1ccccc1	3136111	JPDYKMKLSANVKO-FQEVSTJZSA-N	319.404	4.823	30	40	DJEB	
C[C@@H](/N=C\c1ccc(N(C)C)cc1)C12CC3CC(CC(C3)C1)C2	3897119	JLJPJDUKAFBQKF-DLHVHDELSA-N	310.485	4.776	30	40	DJEB	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(C)c1	6233202	YASLAIWLJRAAIO-ZRDIBKRKSA-N	303.764	4.986	30	40	DJEB	
O=C(/C=C/c1cccc2ccccc12)c1ccccc1[N+](=O)[O-]	17025274	KABYOOQYKVUWOU-OUKQBFOZSA-N	303.317	4.644	30	40	DJEB	
C/C(Nc1cccc(Cl)c1)=C1/Sc2ccccc2C1=O	100094546	IDVJPPKNDFHUQI-YBEGLDIGSA-N	301.798	4.972	30	40	DJEB	
Cc1cccc(Cl)c1C(=O)C(F)(F)C(F)(F)C(F)(F)F	575361790	LXCADXICZVWCBP-UHFFFAOYSA-N	322.607	4.664	30	40	DJEB	
Cc1coc(C)c1C(=O)/C=C/c1ccc(Br)cc1	4906835	SPKJSEGAOVZNPK-VMPITWQZSA-N	305.171	4.555	30	40	DJEB	
Cc1c(C(=O)c2ccccc2Cl)c2ccccn2c1CCC#N	6550078	PPTQTBZJVCFFLI-UHFFFAOYSA-N	322.795	4.588	30	40	DJEB	
O=C(O/N=C1\CCCC\C1=C\c1ccccc1)c1ccccc1	8656010	UGXGWNOSUYLGMZ-XDSJKDRXSA-N	305.377	4.857	30	40	DJEB	
CC(C)C(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1	13483310	YBQJQCFIMBOHKU-ATVHPVEESA-N	323.417	4.506	30	40	DJEB	
Cc1ccccc1-c1nc2cc(/N=C/c3cccnc3)ccc2o1	100384165	IZONHPMLDKSIFL-LPYMAVHISA-N	313.360	4.949	30	40	DJEB	
C=CC[C@]1(O)[C@@H](C)[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C	245232665	ZUUADKUWXZZSRS-MPMRWZLSSA-N	321.464	4.652	30	40	DJEB	
C=C1[C@H](C)[C@@]23CCO[C@H](c4ccc5c(c4)CCCN5C)[C@H]2C[C@@H]1C3	257322966	WIGQHEIMFJUKAT-KVQUSVNISA-N	323.480	4.749	30	40	DJEB	
N#Cc1c(/N=C/c2ccccc2Cl)sc2c1CCCC2	227166	HGVHRADVVJTYSE-VXLYETTFSA-N	300.814	4.903	30	40	DJEB	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC1CCCC1	533747	AHCXOSKRJHVXCY-UHFFFAOYSA-N	318.424	4.585	30	40	DJEB	
Cc1ccccc1C(=O)/C=C/c1ccc(Br)cc1	71977140	YYMAHTHFZRDLSX-DHZHZOJOSA-N	301.183	4.654	30	40	DJEB	
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C	253595448	DNZAUZMYWADSJC-CDPKGHFDSA-N	300.486	4.784	30	40	DJEB	
Cc1cccc(C)c1NC(=S)N/N=C1/C[C@H](C)CC(C)(C)C1	35485541	NXNPCUSZAZQUBR-BMOWLENRSA-N	317.502	4.792	30	40	DJEB	
Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1Cl	100105823	YCIXCUXLLDQWGM-IUXPMGMMSA-N	309.152	4.961	30	40	DJEB	
COc1ccc(/N=C/c2cccn2-c2ccccc2)cc1Cl	408854193	ZKJPUZQJNYEORC-DEDYPNTBSA-N	310.784	4.890	30	40	DJEB	
N#Cc1c(/N=C2\CCCc3ccccc32)sc2c1CCCC2	4567442	OKBBBNZIVKATOM-HEHNFIMWSA-N	306.434	4.956	30	40	DJEB	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1[N+](=O)[O-]	5277872	HPPIWTKQJMZDFB-SOFGYWHQSA-N	322.147	4.798	30	40	DJEB	
C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(O)cc1	9007493	WEHGHHGTLLLURL-UHFFFAOYSA-N	317.392	4.630	30	40	DJEB	
CCc1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1	409229118	JZIOBAVJKYKZQZ-HYARGMPZSA-N	303.409	4.802	30	40	DJEB	
O=C1/C(=C(\O)C(F)(F)F)CCC/C1=C\c1ccccc1Cl	409343673	INXSFQYTDZXDLZ-LTBWBYIDSA-N	316.706	4.851	30	40	DJEB	
Brc1cccc(/C=N/c2ccnc3ccccc23)c1	60043	YEAPWDFHHOILEA-YBFXNURJSA-N	311.182	4.748	30	40	DJEB	
C#CCn1c(CSc2ccc(Cl)cc2)nc2ccccc21	4908437	UIIJYEQLFANSJH-UHFFFAOYSA-N	312.825	4.615	30	40	DJEB	
COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc(Cl)c1O	7718164	BOOIULKIRNJGNP-FARCUNLSSA-N	323.175	4.604	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2ccc3cc(OC)ccc3c2)cc1	17198221	ALLZOQJMLOQFSN-UUILKARUSA-N	318.372	4.753	30	40	DJEB	
Clc1ccccc1/C=N/CC/N=C/c1ccccc1Cl	100080262	WXONZMKAOXKLKH-AYKLPDECSA-N	305.208	4.531	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@H](C)CC(=O)O	253387688	RNWHJFUXZQBBLK-DEGWKOFMSA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
Cc1c(/N=C/c2cccc(Cl)c2Cl)cccc1[N+](=O)[O-]	273947	CQKNOEKHUQSPTI-CAOOACKPSA-N	309.152	4.961	30	40	DJEB	
CCc1ccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1	3220713	IMVGTYIKRZSHTL-XSFVSMFZSA-N	305.421	4.743	30	40	DJEB	
O=C(/C=C/c1cnn(-c2ccccc2)c1)c1cc2ccccc2o1	7906758	HJYFOJSCALVVFL-ZHACJKMWSA-N	314.344	4.515	30	40	DJEB	
COc1ccccc1/C=C/C(=O)c1ccc(Cl)c(Cl)c1	71977060	ZBRDRQJCKPDROR-VQHVLOKHSA-N	307.176	4.898	30	40	DJEB	
N#Cc1cccc(CN(C2CC2)[C@@H]2CCCc3ccccc32)c1	95373516	VSOQCOJKVKGNSJ-OAQYLSRUSA-N	302.421	4.600	30	40	DJEB	
CCOc1ccc(/N=C\c2ccc(Cl)c(Cl)c2)c(O)c1	100344904	AUISBXAVZZRMPC-NVMNQCDNSA-N	310.180	4.848	30	40	DJEB	
CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	238924247	RJKFOVLPORLFTN-OWQNAKTJSA-N	314.469	4.724	30	40	DJEB	
CC(C)(C)C1CCC2(CC1)[C@H](C#N)[C@]2(C#N)C(=O)c1ccccc1	125942	KUARLEDXBILAQF-HPAHXVRCSA-N	320.436	4.755	30	40	DJEB	
Cc1cccc(C)c1NC(=S)N/N=C1\C[C@H](C)CC(C)(C)C1	5692947	NXNPCUSZAZQUBR-PQXWDWFGSA-N	317.502	4.792	30	40	DJEB	
CC(=O)/C=C\C=C/C=C\N=C(c1ccccc1)c1ccccc1	17108393	QHNLIUNQSNZTOE-KEAPGLFYSA-N	301.389	4.739	30	40	DJEB	
N#Cc1c(/N=C\c2nc3ccccc3[nH]2)sc2c1CCCCC2	100728022	XUOAPENRLKBHPP-JAIQZWGSSA-N	320.421	4.516	30	40	DJEB	
CCOc1ccc(/C=N/c2ccc(C)c(Br)c2)cc1	65520	MZGQZPXJVVZXCN-WOJGMQOQSA-N	318.214	4.907	30	40	DJEB	
Cc1ccc(Cl)c(NC2=CC(=O)C[C@@H](c3ccco3)C2)c1	302819	INVJFMYWBYEUOY-LBPRGKRZSA-N	301.773	4.684	30	40	DJEB	
Cc1cc(-c2ccc(Cl)cc2)n2c(nc3ccccc32)c1C#N	3278171	VOJFXCABBFHPFB-UHFFFAOYSA-N	317.779	4.988	30	40	DJEB	
CC(C)CCOc1ccc(/C=N/Nc2nc3ccccc3o2)cc1	4979717	XNSLIKFCTVHEGV-DEDYPNTBSA-N	323.396	4.699	30	40	DJEB	
N#Cc1cc(N)ccc1Nc1ccc(Oc2ccccc2)cc1	20135136	QMVWQRGOYZAQPT-UHFFFAOYSA-N	301.349	4.676	30	40	DJEB	
Cc1coc(-c2cc(NCc3cc(C#N)cs3)ccc2C)n1	95429382	CONNJGZTCZOKIC-UHFFFAOYSA-N	309.394	4.504	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)c2cccc(C)n2)cc1	100593115	ARXMWHIDSHOEKO-UHFFFAOYSA-N	311.425	4.970	30	40	DJEB	
CCCCCCCc1nc(C#N)c(N/N=C/c2ccc(C)cc2)o1	101411509	IDECNKXZFYFLDF-KGENOOAVSA-N	324.428	4.814	30	40	DJEB	
C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@@H]1CC[C@H](C)CCO	247894386	GTIFKCGLBKITLG-LMVHDODDSA-N	306.490	4.763	30	40	DJEB	biogenic,in-vitro
Cc1cc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Cl	575357915	HPZGKZZVWRRZHL-UHFFFAOYSA-N	322.607	4.664	30	40	DJEB	
CC/C(=C1/C=CC(=O)S1)[C@@H](CC)c1ccc(OC(C)=O)cc1	1711831	CYZIBHGLFHMMJY-MWWIPNPYSA-N	316.422	4.599	30	40	DJEB	
Cc1ccc(Cl)c(N/C=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)c1	4087957	HLXSUDISYCTUTM-HNJBDOAZSA-N	303.833	4.969	30	40	DJEB	
CCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	1686864	UFFHNXJFDUUVLB-UHFFFAOYSA-N	308.418	4.703	30	40	DJEB	
COC(=O)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	4691590	SGJNFACHLWUNFB-GIJQJNRQSA-N	308.164	4.531	30	40	DJEB	
O=C(/C=C\Nc1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1	4905335	BDFJYZLTOOJOOR-QXMHVHEDSA-N	318.332	4.557	30	40	DJEB	
c1ccc(-c2nnc(NN=C3CCCC3)c3ccccc23)cc1	5446941	JYXPMNFHCABOBN-UHFFFAOYSA-N	302.381	4.639	30	40	DJEB	
O=C(/C=C\c1ccco1)c1ccccc1OCc1ccccc1	33376553	PUHDIQSOUMEZBX-SEYXRHQNSA-N	304.345	4.755	30	40	DJEB	
CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC/C(C)=C/C(=O)O	35465092	SLMFLTPPPXRYHP-RICKLHGKSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
Cc1cc(/C=N/N(c2ccccc2)c2ccccc2)c(C)n1C	408783127	LAYRJAXZXGYLAF-RCCKNPSSSA-N	303.409	4.814	30	40	DJEB	
O=C(c1ccc(F)cc1)c1cccc(/N=C/c2ccc(F)cc2)c1	62178	MZZPVIMUVSMNRC-YDZHTSKRSA-N	321.326	4.946	30	40	DJEB	
Cc1ccc2c(c1)c1c(n2C)C(=O)/C(=C\c2ccccc2)CC1	4793508	RGXFCZZXRGENNT-SSZFMOIBSA-N	301.389	4.699	30	40	DJEB	
Clc1ccc(/C=N/OCc2ccc(Br)cc2)cc1	9324277	HKLHHAIMVQWFOO-RQZCQDPDSA-N	324.605	4.653	30	40	DJEB	
CCOC(=O)c1ccc(/N=C/c2ccc3ccccc3c2)cc1	65557	RDAMDTJCVWVDLA-KGENOOAVSA-N	303.361	4.767	30	40	DJEB	
N#Cc1cccc(C(=O)Cc2cccc(Oc3ccccc3)c2)c1	161868	CMMDWFJQYJTCHH-UHFFFAOYSA-N	313.356	4.776	30	40	DJEB	
C/C(=N\N(Cc1ccccc1)c1ccccc1)c1ccncc1	4933708	QHNZEQCPLNZEMH-OQKWZONESA-N	301.393	4.512	30	40	DJEB	
Clc1ccc2c(N/N=C/c3ccccc3Cl)ccnc2c1	12568163	RNORFZAUNJISJL-KEBDBYFISA-N	316.191	4.988	30	40	DJEB	
CCCCOc1ccc(C(=O)/C=C/Nc2ccc(C#N)cc2)cc1	44843027	INYUBZMTSXWKDP-OUKQBFOZSA-N	320.392	4.546	30	40	DJEB	
C=CCSc1ccccc1C(=O)N1CCCc2ccccc21	219810045	WGJUPNKAERIXIP-UHFFFAOYSA-N	309.434	4.558	30	40	DJEB	
Fc1ccc(-c2csc(N/N=C/c3cccc(F)c3)n2)cc1	408949186	DYIOYJRJZLDZMM-DJKKODMXSA-N	315.348	4.534	30	40	DJEB	
CCOc1ccccc1/N=C\c1ccc(N2CCCC2)cc1C	408962254	XRGJDEVOZLPGEB-QNGOZBTKSA-N	308.425	4.745	30	40	DJEB	
CC(=O)/C=C/C=C/C=C\N=C(c1ccccc1)c1ccccc1	5601774	QHNLIUNQSNZTOE-IDKUCDQTSA-N	301.389	4.739	30	40	DJEB	
N#Cc1cccc(/C=C(/C(=O)c2ccccc2)c2ccccc2)c1	5722796	MXHROFBPTBYFLW-RCCKNPSSSA-N	309.368	4.982	30	40	DJEB	
COc1cc(N2CCCCC2)ccc1/C=N/c1ccc(C)cc1	409228436	AEOPPFWRQOSFRD-RCCKNPSSSA-N	308.425	4.745	30	40	DJEB	
O=[N+]([O-])c1ccc(F)c(/N=C/c2ccc(Cl)cc2Cl)c1	566767	KNQUUBXCVXPODU-REZTVBANSA-N	313.115	4.791	30	40	DJEB	
Cc1ccccc1N/N=C1\Sc2c(ccc3ccccc23)C1=O	4499535	LLGIAFKDYOICGY-VZCXRCSSSA-N	318.401	4.862	30	40	DJEB	
O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1	7007304	HYDKJIAAYYTVJR-JXMROGBWSA-N	321.254	4.510	30	40	DJEB	
CCCCCC[C@@H](C)CC1=C(O)C(=O)c2ccccc2C1=O	8581191	YNBCGOASIORCRW-CYBMUJFWSA-N	300.398	4.874	30	40	DJEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl	20754410	UGSHJEOFYAWMTB-RQZCQDPDSA-N	324.167	4.738	30	40	DJEB	
N#C[C@H](C(=O)c1ccsc1)c1nc2cc(Cl)ccc2s1	76606793	DIXNCYUDMWNDEZ-SNVBAGLBSA-N	318.810	4.501	30	40	DJEB	
CCOc1ccc(Cl)cc1/C=N\c1ccc(C)c([N+](=O)[O-])c1	409108478	ULDPNTPIXIATSG-ZDLGFXPLSA-N	318.760	4.706	30	40	DJEB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC(=O)c1cc3ccccc3o1)C2	77259	PNRLHEDQDUTSJZ-GBLRRJHTSA-N	311.381	4.792	30	40	DJEB	
Oc1ccc2ccccc2c1/C=N/c1ccc(F)c(F)c1F	3240116	NINKPNZFILMIGQ-ZVBGSRNCSA-N	301.267	4.713	30	40	DJEB	
CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Cl)c1O	7973371	RCKTZTOWFULDDS-RMKNXTFCSA-N	316.784	4.649	30	40	DJEB	
C=CCOc1cccc(NC(=O)/C=C/c2ccccc2Cl)c1	14783718	XOJIDEQXOJWRMQ-ZHACJKMWSA-N	313.784	4.557	30	40	DJEB	
C(=N/C1=N[C@@H](c2ccco2)[C@H](c2ccco2)S1)\c1ccccc1	59461318	PXKZKEXEVVMXLA-AKOHYNGRSA-N	322.389	4.877	30	40	DJEB	
C/C(=C/C(=O)O)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@H]2CC[C@@H]1C	100064078	WLZMZARRLMIMRW-BPJGZUDVSA-N	318.457	4.775	30	40	DJEB	biogenic,in-vitro
CN(C)CC(C)(C)C(/C=C/c1ccccc1)=N/Nc1ccccc1	1620550	CWXTUMLAPDPTRN-RKQLCQROSA-N	321.468	4.756	30	40	DJEB	
CCN(CC)c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2C)cc1	4004503	UASQRZGIPUICFG-CPNJWEJPSA-N	311.385	4.500	30	40	DJEB	
COc1ccc([C@@H]2C[C@@H]2/C(C)=N/OCc2ccc(F)cc2)cc1	5382285	JCSDVJPIZDVUDG-DBLSVSNQSA-N	313.372	4.531	30	40	DJEB	
C=CCc1cc(C(=O)N[C@H](C)c2ccc(C)cc2C)ccc1OC	30758487	WYWVIXQFBOMREF-MRXNPFEDSA-N	323.436	4.532	30	40	DJEB	
C=CCc1cc(C(=O)N[C@@H](CC)c2ccc(C)cc2)ccc1OC	30854208	CBOANBSQSIZWGZ-IBGZPJMESA-N	323.436	4.613	30	40	DJEB	
O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1c2ccccc2CCc2ccccc21	35193910	MRJNCRPNZUXING-IWEUCKCBSA-N	318.420	4.552	30	40	DJEB	
Cc1cc(/N=C/c2cc(Cl)ccc2O)ccc1Br	100037449	ASYCIKGZRVETHB-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
Cc1cc(/C=N/Cc2ccccc2)c(C)n1-c1ccc(F)cc1	408767071	IKRKMSYBKXIFGR-HYARGMPZSA-N	306.384	4.852	30	40	DJEB	
O=C(O)c1cc(/N=C\c2ccc(Cl)s2)ccc1Cl	408966708	NRUOIUOJVXYCIK-UUASQNMZSA-N	300.166	4.504	30	40	DJEB	
CSc1ccccc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	409091971	WMPMAFZNKKKKII-CXUHLZMHSA-N	306.774	4.721	30	40	DJEB	
Cc1cc(Cl)ccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F	575357997	ZQRKYDYLZRWLDS-UHFFFAOYSA-N	322.607	4.664	30	40	DJEB	
COc1ccc(Br)cc1/C=N/c1ccccc1C	361273	BECXUAQYGXZBCM-LICLKQGHSA-N	304.187	4.517	30	40	DJEB	
C=CCOc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1	1547953	HHEAYILCYDYXRM-UHFFFAOYSA-N	309.409	4.801	30	40	DJEB	
O=C(/C=C\c1ccc(Cl)c(Cl)c1)c1ccccc1[N+](=O)[O-]	5181181	HPPIWTKQJMZDFB-VURMDHGXSA-N	322.147	4.798	30	40	DJEB	
C=CCc1cc(/C=N/c2ccc(F)c(C)c2)cc(OCC)c1O	408853837	YCFFHDBZZJWZAI-CIAFOILYSA-N	313.372	4.718	30	40	DJEB	
CCN(CC)c1ccc(/C=N/c2cccc(Cl)c2C)c(O)c1	65802	HFYBLVCYWMCUAN-UDWIEESQSA-N	316.832	4.951	30	40	DJEB	
COc1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc(OC)c1	4289068	NSGCFOBTJVKYLH-JXMROGBWSA-N	318.372	4.753	30	40	DJEB	
C=CCNc1nc(SCc2ccccc2)nc2ccsc12	5631263	OSDPCIXYSRLXPC-UHFFFAOYSA-N	313.451	4.582	30	40	DJEB	
C=CCOc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1	27021138	LKCNESJQVZYPHI-UHFFFAOYSA-N	312.756	4.622	30	40	DJEB	
FC(F)(F)c1cccc(/C=N\Nc2nc3ccccc3s2)c1	31939364	JAOMJTAYZBGQHR-OCKHKDLRSA-N	321.327	4.761	30	40	DJEB	
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C	253595449	DNZAUZMYWADSJC-WQNFENHCSA-N	300.486	4.784	30	40	DJEB	
Cc1cc(N/N=C/c2c[nH]c3ccccc23)nc2c(C)cccc12	5006905	XMWJAFBMKUXMBM-WSDLNYQXSA-N	314.392	4.779	30	40	DJEB	
C=C(C)COc1cccc(C(=O)Nc2ccc(Cl)cc2C)c1	8570570	PDSOLMXGPRTUKZ-UHFFFAOYSA-N	315.800	4.856	30	40	DJEB	
CCCOc1ccc(C(F)(F)F)cc1/N=C/c1ccccc1O	59475448	WWISQQHEKZEEAD-SRZZPIQSSA-N	323.314	4.950	30	40	DJEB	
COc1ccc(/C=N\CC2(c3ccccc3)CCCC2)cc1OC	100305862	KGIIJQKCQMPIAL-JCMHNJIXSA-N	323.436	4.635	30	40	DJEB	
C#CCOc1ccc2ccccc2c1CNc1ccc(F)cc1	6295428	COCUSGAHKKOIPG-UHFFFAOYSA-N	305.352	4.603	30	40	DJEB	
C[C@@H]1CCCN(c2oc(-c3cccc4ccccc34)nc2C#N)C1	536929	NRMQRLSNGIFTGK-CQSZACIVSA-N	317.392	4.603	30	40	DJEB	
CC1(C)[C@H]2CC=C(/C=N/N3C=Nc4c([nH]c5ccccc45)C3)[C@@H]1C2	2307507	STNFZOMPBNSKOK-OHPQCUALSA-N	318.424	4.622	30	40	DJEB	
C/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)c1cccs1	4871672	BUKCPWIJVMDQBA-LDADJPATSA-N	317.483	4.582	30	40	DJEB	
C=CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1	6856151	SRTVFFFUYCMCAE-UHFFFAOYSA-N	320.417	4.630	30	40	DJEB	
CCN(CC)c1ccc(N=C2C=CC(=O)c3ccccc32)c(C)c1	252428378	BJKWNGBNEAYVDW-UHFFFAOYSA-N	318.420	4.715	30	40	DJEB	
O=C(/C=C/Nc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1	6527957	UGWLAWDBVCSJRU-BQYQJAHWSA-N	310.155	4.941	30	40	DJEB	
CN1/C(=C\C=N\c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21	100835008	CTYALJDVIMOYFQ-KCAJXKFRSA-N	321.380	4.609	30	40	DJEB	
C=C[C@@](C)(O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O	4082636	XVULBTBTFGYVRC-LWASTNQWSA-N	308.506	4.697	30	40	DJEB	biogenic
Cc1ccc(O)c(C(=O)/C=C/c2c(Cl)cccc2Cl)c1	4750104	VGERQVBQSZLCMY-SOFGYWHQSA-N	307.176	4.904	30	40	DJEB	
C/C(=N\Nc1nc2ccccc2s1)c1cc2ccccc2o1	5161543	DXEJMYMBLWETEE-YBFXNURJSA-N	307.378	4.879	30	40	DJEB	
c1ccc2c(c1)Cc1ccccc1C2=Nc1nc2ccccc2[nH]1	362763	PJYBSPRFIAVXJZ-UHFFFAOYSA-N	309.372	4.636	30	40	DJEB	
Cc1ccc(O)c(C(=O)/C=C/c2oc3ccccc3c2Cl)c1	4070544	VQLLVNZOISNXMF-CMDGGOBGSA-N	312.752	4.996	30	40	DJEB	
CC1(C)[C@@H]2CC=C(/C=N/N3C=Nc4c([nH]c5ccccc45)C3)[C@H]1C2	4859900	STNFZOMPBNSKOK-GQXOVERPSA-N	318.424	4.622	30	40	DJEB	
N#Cc1cccc(C(=O)Nc2cccc(Oc3ccccc3)c2)c1	6945080	KJPFTLVEOFDVDT-UHFFFAOYSA-N	314.344	4.603	30	40	DJEB	
Cc1ccc(-c2nc(COc3ccccc3C#N)cs2)cc1	7736716	CSMZNKSUCQRVCW-UHFFFAOYSA-N	306.390	4.569	30	40	DJEB	
Cc1ccc(/C=C\C(=N\Nc2ccccc2)[C@@H](C)CN(C)C)cc1	8652515	GOOGVBACIRYQFW-WNMNIRTISA-N	321.468	4.674	30	40	DJEB	
CCCCCCCC/C(=N\O)c1ccc2cccnc2c1O	100935875	OWTXQJHJSASXHJ-CAPFRKAQSA-N	300.402	4.869	30	40	DJEB	
CCN(CC)c1ccc(/C=N\Nc2nc3ccccc3s2)cc1	31628517	FFXOFPUZMCEXIC-UYRXBGFRSA-N	324.453	4.589	30	40	DJEB	
FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95682108	RMHCWMIZBMGHKV-UHFFFAOYSA-N	300.042	4.532	30	40	DJEB	in-vitro
COc1ccc([C@H]2C[C@@H]2/C(C)=N/OCc2ccc(F)cc2)cc1	5382284	JCSDVJPIZDVUDG-MULLOCEMSA-N	313.372	4.531	30	40	DJEB	
Cc1cc(C)c(/N=C(/NC#N)Nc2c(C)cc(C)cc2C)c(C)c1	5688292	PJRSSXRXPBPSOK-UHFFFAOYSA-N	320.440	4.707	30	40	DJEB	
O=C1/C(=C/c2ccc(Cl)c3cccnc23)Cc2ccccc21	98056624	DAPIJHXCIQVKEV-SDNWHVSQSA-N	305.764	4.711	30	40	DJEB	
CCCCCCCCCC[C@H](C(=O)OC)P(=O)(OC)OC	104332842	FEMBTDKIIIZBAM-CQSZACIVSA-N	322.382	4.545	30	40	DJEB	
Cc1ccc(/C=N/CCc2cnc(-c3ccccc3)s2)cc1	19941858	FIBQFMMCGPIDHG-DEDYPNTBSA-N	306.434	4.780	30	40	DJEB	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C]1C3	1560407462	GAMAOXKXDPLFKM-APQLOABGSA-N	301.450	4.998	30	40	DJEB	
COc1ccc(/C=N/c2ccc(C)c(C)c2)cc1Br	437765	OKAFMTXKENZILT-VCHYOVAHSA-N	318.214	4.825	30	40	DJEB	
N#Cc1ccc(F)c(CNC(c2ccccc2)c2ccccc2)c1	14901494	NDHVBSLHZHZCMB-UHFFFAOYSA-N	316.379	4.577	30	40	DJEB	
COc1ccc2c(c1)Cc1sc(/N=C/c3ccc(C)cc3)nc1-2	18089885	FZGMJZDHGIKTGD-RGVLZGJSSA-N	320.417	4.782	30	40	DJEB	
C=C1CC[C@H]2C(C)(C)CC(=O)C[C@]2(C)[C@@H]1CC[C@@H](C)CCO	77257179	GTIFKCGLBKITLG-XUMLPFHTSA-N	306.490	4.763	30	40	DJEB	biogenic,in-vitro
Cc1sc(/N=C/c2ccc(Br)cc2)c(C#N)c1C	51405	SOKPOCAERLNMLV-CAOOACKPSA-N	319.227	4.750	30	40	DJEB	
CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3s2)cc1	4457673	FFXOFPUZMCEXIC-CPNJWEJPSA-N	324.453	4.589	30	40	DJEB	
CC(C)c1ccc(-c2cc(-c3ccccc3)nc(N)c2C#N)cc1	33458864	BWQLZTJBNZWCBN-UHFFFAOYSA-N	313.404	4.993	30	40	DJEB	
COc1cc(Cl)c(/C=C/C(=O)c2ccc(C)cc2)cc1OC	408692743	UFMGNGYZUZOCQE-CMDGGOBGSA-N	316.784	4.562	30	40	DJEB	
C=CCc1cc(C(=O)Nc2c(C)cccc2CC)ccc1OC	408705285	BEYQJFNIVNEYQI-UHFFFAOYSA-N	309.409	4.547	30	40	DJEB	
C=C[C@@H](C)[C@H](CC)CC[C@H](O)c1ccnc2ccc(OC)cc12	584578849	WDFZEMKHSIBHFV-SXGZJXTBSA-N	313.441	4.905	30	40	DJEB	
CCOc1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)cc1	65920	ABZQNVGCTRZFRH-RGVLZGJSSA-N	309.287	4.735	30	40	DJEB	
COc1cc(C2CCCCC2)cc(/N=C/c2ccccn2)c1O	5512359	HQABMSWCAJSQND-FYJGNVAPSA-N	310.397	4.594	30	40	DJEB	
Cc1cccc2cc(/C=C/C(=O)c3cccc(N)c3)c(Cl)nc12	5799012	SFVXRVHPBSSNFM-CMDGGOBGSA-N	322.795	4.675	30	40	DJEB	
N#Cc1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1	57327462	UTLUEHSDRCFWMR-UHFFFAOYSA-N	316.076	4.600	30	40	DJEB	
COc1ccc(Oc2ccc(N/C=C3/CCCCC3=O)cc2)cc1	409096001	CDZKRQUURDQCIA-PFONDFGASA-N	323.392	4.926	30	40	DJEB	
C#CC[C@@H](NCc1ccc2cc(OC)ccc2c1)c1ccccc1	89467155	QNXZGGKOQCCADP-JOCHJYFZSA-N	315.416	4.703	30	40	DJEB	
CCCn1c2ccc(/C(C)=N\O)cc2c2cc(/C(C)=N/O)ccc21	13110431	JNXLXWXDFRJHTM-AYRZQKSOSA-N	323.396	4.601	30	40	DJEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(F)cc2Cl)cc1C	44844117	BFYDWMSGWZVXSY-BQYQJAHWSA-N	303.764	4.904	30	40	DJEB	
CC(=O)c1ccc(/N=C/c2ccc(-c3ccc(C#N)cc3)o2)cc1	409018117	RINFBDCRIRFFFC-LPYMAVHISA-N	314.344	4.771	30	40	DJEB	
CC1=C(C)C[C@@H]2C(=O)C(c3ccc(C(C)C)cc3)=CC(=O)[C@H]2C1	2685708	MLMNLWHCQZYAKM-OALUTQOASA-N	308.421	4.708	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2ccc(CCCC)cc2)cc1	8050491	FIFDPZQBPDAUHA-UHFFFAOYSA-N	309.409	4.846	30	40	DJEB	
CCOc1ccc(Cl)cc1/C=N\c1ccc(Cl)cc1O	409102298	RQTIHWBOEJEWLY-NVMNQCDNSA-N	310.180	4.848	30	40	DJEB	
CC(C=CC=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)=CC(=O)O	2356096479	GGCUJPCCTQNTJF-WZCWODFFSA-N	314.425	4.782	30	40	DJEB	
CCc1ccc(C(=O)/C=C/Sc2nc3cc(C)ccc3[nH]2)cc1	68550	OEFOUCPCKSVCJM-ZHACJKMWSA-N	322.433	4.922	30	40	DJEB	
CCc1cccc(CC)c1/N=C1/C(=O)Nc2c(Cl)cccc21	18243921	BRFNXHGELRTPLY-UHFFFAOYSA-N	312.800	4.538	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2C)cc1	51318887	JVBUYKLLSCIKCW-VAWYXSNFSA-N	315.800	4.856	30	40	DJEB	
CCOc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1	107626189	BWQDVVKXRGBZPU-ZHACJKMWSA-N	301.773	4.547	30	40	DJEB	
O=C(O)c1ccc(-n2cccc2/C=N/c2cccc(Cl)c2)cc1	409221085	KRBKVPDCKLCPLG-UDWIEESQSA-N	324.767	4.580	30	40	DJEB	
N#Cc1c(/N=C/c2cc(Cl)ccc2O)sc2c1CCCC2	217879	JAMLLQKOPXHFHK-DJKKODMXSA-N	316.813	4.608	30	40	DJEB	
C=CC[n+]1c(Nc2ccccc2)sc(C)c1-c1ccccc1	4058973	ZPAOTMNOBHPFJE-UHFFFAOYSA-O	307.442	4.941	30	40	DJEB	
CC(C)(C)C1=CC(=Nc2ccccc2O)C=C(C(C)(C)C)C1=O	5379548	MXWBWMVWGSJQKX-UHFFFAOYSA-N	311.425	4.992	30	40	DJEB	
N#Cc1ccc(OCc2cc(-c3cccs3)on2)c(Cl)c1	7857371	FBQIUOFJKLVNQL-UHFFFAOYSA-N	316.769	4.507	30	40	DJEB	
C/C(=N\Nc1nc2ccccc2o1)c1ccc2ccccc2c1O	101160594	LAGKIXIVWFGTJE-CIAFOILYSA-N	317.348	4.523	30	40	DJEB	
COc1cccc(Oc2ccc(/N=C/c3cccn3C)cc2)c1	409094709	FPYFSMNPUBCDJD-XSFVSMFZSA-N	306.365	4.577	30	40	DJEB	
C/C(=N\Nc1ccnc2cc(Cl)ccc12)c1ccc(F)cc1	12524957	AYHJMHQISVXVDG-SRZZPIQSSA-N	313.763	4.863	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2F)cc1	51318868	GRSVJSATXVHSGB-MDZDMXLPSA-N	319.763	4.686	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2ccc(Br)cc2)s1	51330124	FHQKBFPEWQQUFR-VMPITWQZSA-N	307.212	4.715	30	40	DJEB	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@H](C)CC(=O)O	253387694	RNWHJFUXZQBBLK-ZHFSRMOBSA-N	320.473	4.855	30	40	DJEB	biogenic,in-vitro
O=C1/C(=C\c2ccc(OC(F)F)cc2)Sc2ccccc21	34897263	LAUYUEJSJVPAFN-NTEUORMPSA-N	304.317	4.618	30	40	DJEB	
C=C(Cl)COc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1	40156653	CCYPTBPLPAMEFK-IZZDOVSWSA-N	323.779	4.586	30	40	DJEB	
Cc1cccnc1N/C=C/C(=O)c1ccc(-c2ccccc2)cc1	100245604	SFLGWRVSSPGEHO-FYWRMAATSA-N	314.388	4.866	30	40	DJEB	
C=CCn1c(-c2ccccc2)cs/c1=N/c1ccccc1OC	100527327	AZOSBYCWLKLLCM-FMQUCBEESA-N	322.433	4.644	30	40	DJEB	
CC(C)(C)NC(CCN1CCCCC1)=Nc1ccccc1Cl	1572269	ATDPICXNKRCDRR-UHFFFAOYSA-N	321.896	4.634	30	40	DJEB	
CSc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)cc1	6538672	NSZKWCVLEXWOAA-REZTVBANSA-N	312.225	4.556	30	40	DJEB	
N#Cc1c2c(c(-c3ccccc3Cl)[nH]c1=S)CCCC2	15924481	DRCZQXMXMILRTM-UHFFFAOYSA-N	300.814	4.815	30	40	DJEB	
Cc1c(C#N)c2ccccc2n1CCCOc1ccccc1Cl	5881646	ZRFNLQQSXAORIP-UHFFFAOYSA-N	324.811	4.944	30	40	DJEB	
CCOc1ccc(/C=N/c2ccc(C)cc2)cc1Br	6963911	WALHXPZHAVPMBA-WOJGMQOQSA-N	318.214	4.907	30	40	DJEB	
C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]21CC	263596361	FONGKBHEMRCMIW-YSFYHYPLSA-N	324.464	4.666	30	40	DJEB	
O=C(O)c1ccc(/N=C/c2ccc(-c3ccc(F)cc3)o2)cc1	408908439	CMRZKQJRTOHRES-RGVLZGJSSA-N	309.296	4.535	30	40	DJEB	
O=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)Cc2ccccc21	14361399	UJWLJOJKEOIORA-NTCAYCPXSA-N	304.320	4.908	30	40	DJEB	
C/C(=N\Nc1ccccc1Cl)c1cccc(Br)c1	5417432	IXOMLILTFGFMSH-LICLKQGHSA-N	323.621	4.939	30	40	DJEB	
COc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1	4920107	MPBFCPLTSUZHIG-CJLVFECKSA-N	316.404	4.736	30	40	DJEB	
O=C(/C=C/Oc1cccc([N+](=O)[O-])c1)c1cccc2ccccc12	16526193	UYOLYPJHMCTZPH-VAWYXSNFSA-N	319.316	4.523	30	40	DJEB	
CCCCc1nc(N)c(C#N)c(-c2ccccc2OC)c1CCC	19832275	PBUZSHHXSCLVJM-UHFFFAOYSA-N	323.440	4.506	30	40	DJEB	
CC(C)=C1C(=O)C[C@@]2(C)C[C@@H]3O[C@@]3(C)CC/C=C(/C)CC[C@@H]12	38192933	WIQJIYQQVYRKPQ-KNGUBXQWSA-N	302.458	4.986	30	40	DJEB	
C=C[C@@H](C)[C@@H](CC)CC[C@H](O)c1ccnc2ccc(OC)cc12	584578848	WDFZEMKHSIBHFV-SIFCLUCFSA-N	313.441	4.905	30	40	DJEB	
CCCN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccccc1	17056136	YCJVPTTWKDMAKA-QNZHOBDDSA-N	322.433	4.701	30	40	DJEB	
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(C#N)c2)c1	1452404	XHYFCKPIDMKHDZ-UHFFFAOYSA-N	319.408	4.648	30	40	DJEB	
O=C(/C=C/c1ccccc1)O/N=C1/CCCSc2ccccc21	4091271	GVZUTJVKYLQMRY-XPBILICNSA-N	323.417	4.533	30	40	DJEB	
CCCCC[C@H](CN1CCCCC1)C(=O)/C=C\c1ccccc1	5663011	QUVOZOFVNMRUGS-HMZRMUTASA-N	313.485	4.951	30	40	DJEB	
N#Cc1c2c(c(-c3ccccc3)n3c1nc1ccccc13)CCC2	12600772	SYHVDRBNKQCHCS-UHFFFAOYSA-N	309.372	4.515	30	40	DJEB	
C/C(=N\N=C(/S)Nc1ccc(C)cc1)c1cc2ccccc2o1	13683993	MAFXZTRBLKCZGV-DEDYPNTBSA-N	323.421	4.863	30	40	DJEB	
CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CO	49867251	BADVLZPPYIABDS-MOPGFXCFSA-N	316.526	4.572	30	40	DJEB	endogenous,in-man
O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N(C1CCCCC1)C1CCCCC1	100971189	WGDYUICNESCZSZ-OCWMJLJSSA-N	304.478	4.583	30	40	DJEB	
C=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1O	409112310	FSXDFUGXLRNGPH-UHFFFAOYSA-N	311.425	4.748	30	40	DJEB	
C=CCc1cc(CNc2cc(C)ccc2C)cc(OC)c1OC	409122516	ZAOJLCPMUUNGML-UHFFFAOYSA-N	311.425	4.661	30	40	DJEB	
Cc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1	271145	KWTSPCSTKQXFMV-PXLXIMEGSA-N	315.372	4.965	30	40	DJEB	
Cc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1O	296306	PXSGPXBCNGSCSS-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
O=C(/C=C\c1cccc2ccccc12)c1ccccc1[N+](=O)[O-]	5181191	KABYOOQYKVUWOU-SEYXRHQNSA-N	303.317	4.644	30	40	DJEB	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2[C@@H]1CC=CCC1	9482680	JQUSGTNZJMZBTC-JLTOFOAXSA-N	322.452	4.892	30	40	DJEB	
C=CCc1cc(CNc2cccc(C)c2)cc(OC)c1OCC	409121246	XKFRTLIASGYQTK-UHFFFAOYSA-N	311.425	4.743	30	40	DJEB	
C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	1683300	ILJNEWQDWFOAGR-IBGZPJMESA-N	318.464	4.761	30	40	DJEB	in-vitro
C=CCNc1nc(-c2cc(C)n(Cc3ccccc3)c2C)cs1	8388890	FNTDTABTEXFIDT-UHFFFAOYSA-N	323.465	4.875	30	40	DJEB	
CC(=O)Nc1ccc(/C=N\c2cc(C(C)C)c(O)cc2C)cc1	104345123	IJCIRMZRBXJGSI-JAIQZWGSSA-N	310.397	4.533	30	40	DJEB	
N#CCC1(COc2cc(C(F)F)nc3ccc(Cl)cc23)CC1	585098118	LQEJBRQVJLOFSX-UHFFFAOYSA-N	322.742	4.898	30	40	DJEB	
C=C1C[C@]23CC[C@H]4[C@]5(C)CCC[C@]4(OC5=O)[C@]2(C)CC[C@H]1C3	1077996882	ZPJLCCRNYWMMRT-KELLYURESA-N	300.442	4.635	30	40	DJEB	biogenic
Cc1ccc(-c2cnc(S[C@H](C)C#N)n2-c2ccccc2)cc1	7128506	RRHSPWALWYLSMX-OAHLLOKOSA-N	319.433	4.852	30	40	DJEB	
Cc1cc(/C=N/c2cccc(Br)c2)cc(C)c1O	8301176	BTZFMRDJEGCIRP-RQZCQDPDSA-N	304.187	4.522	30	40	DJEB	
C=CCn1c(-c2ccccc2)cs/c1=N/c1ccc(C)cc1	13303268	RVGWWYBXBYRHCU-FMQUCBEESA-N	306.434	4.943	30	40	DJEB	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3C)s1	95117791	GMKOTBYJRHXADL-OLZOCXBDSA-N	324.449	4.683	30	40	DJEB	
Cc1ccc(C(=O)/N=C(\c2ccccc2)c2ccc(C)cc2)cc1	5445337	RXFUNBVRSGHWKG-XTQSDGFTSA-N	313.400	4.981	30	40	DJEB	
C=CCOc1ccc(Br)cc1/C=N/c1ccccc1	6295853	RKLHZEVOSIJWJI-LDADJPATSA-N	316.198	4.765	30	40	DJEB	
S=c1c(/C=N/Nc2ccccc2)cccn1-c1ccccc1	4127646	XMTQTFRGEQIKJD-XMHGGMMESA-N	305.406	4.653	30	40	DJEB	
C=CCOc1cccc(NC(=O)Nc2cccc(Cl)c2)c1	14783749	NNJXIMJZIDAUCC-UHFFFAOYSA-N	302.761	4.549	30	40	DJEB	
Cc1cc(C(=O)O)ccc1/N=C/c1ccc(-c2cccc(F)c2)o1	409018475	HMCRHPZPSIQBPD-SRZZPIQSSA-N	323.323	4.843	30	40	DJEB	
N#Cc1nc(-c2cccc3ccccc23)oc1NCc1ccco1	536771	LYUJQZDZZNMBCR-UHFFFAOYSA-N	315.332	4.572	30	40	DJEB	
CCCCCCCNc1ncnc2c1[nH]c1ccc(OC)cc12	2211305	SLQNMGINKOVRNC-UHFFFAOYSA-N	312.417	4.502	30	40	DJEB	
C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccc(O)cc1	4551532	QOZVNGMRURDOMP-UDWIEESQSA-N	323.421	4.660	30	40	DJEB	
CCCCCCCCNC[C@@H](O)c1ccc(Cl)c(Cl)c1	49917516	RPOHAIYGWPGKRS-MRXNPFEDSA-N	318.288	4.977	30	40	DJEB	
O=C(/C=C/c1ccccc1)c1ccc(OC(F)(F)F)c(F)c1	575360462	HQWZOBWTNOZTQN-SOFGYWHQSA-N	310.246	4.620	30	40	DJEB	
Cc1ccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc1C	6550090	SNPKPUKYHQUMNF-UHFFFAOYSA-N	316.404	4.552	30	40	DJEB	
CCc1cccc2c(C#N)cn(CCOc3cc(C)ccc3C)c12	6945280	PXXWSMRNAOQLFM-UHFFFAOYSA-N	318.420	4.771	30	40	DJEB	
CCCCCCCCCC(=O)Nc1ccc(NC(C)=O)cc1	8453336	RKZDPJAPGDKIPH-UHFFFAOYSA-N	304.434	4.724	30	40	DJEB	
COc1ccc2c(C)cc(SCc3ccc(C#N)cc3)nc2c1	12546998	WSTKYCSRTVFZBW-UHFFFAOYSA-N	320.417	4.716	30	40	DJEB	
CCOc1cccc(/C=N/c2ccccc2C(F)(F)F)c1O	44836037	ASNMTXLAHODBLR-KEBDBYFISA-N	309.287	4.560	30	40	DJEB	
CCCCCCCCCCCCCC[C@H](NC(C)=O)C(=O)O	100305174	QKSZWOKZJCYLBX-KRWDZBQOSA-N	313.482	4.667	30	40	DJEB	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C]1C3	1560407466	GAMAOXKXDPLFKM-YKXHTNLXSA-N	301.450	4.998	30	40	DJEB	
N#Cc1c(-c2ccccc2)cc(=S)n2c1[nH]c1ccccc12	2585249	QWGNMILYFPWHED-UHFFFAOYSA-N	301.374	4.689	30	40	DJEB	
C=C[C@@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O	3881341	XVULBTBTFGYVRC-CVYSASLGSA-N	308.506	4.697	30	40	DJEB	biogenic,in-man
CCCOc1ccc(/C=N/c2ccc(OC)cc2)cc1OCC	6942370	KMAMQFHVTSXUNG-XSFVSMFZSA-N	313.397	4.633	30	40	DJEB	
Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCCCC3)c(C)c1	20470125	DDSQLJHWNDXDSO-UHFFFAOYSA-N	319.452	4.787	30	40	DJEB	
CC(C)c1ccc(O)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1	85345255	SYPXZQOPDFQXJE-GIJQJNRQSA-N	318.760	4.828	30	40	DJEB	
C=C[C@H](CC(=O)N1C[C@@H](C)[C@H]1c1ccccc1)c1ccccc1	95976167	GEEONDJHWOILGR-LZJOCLMNSA-N	305.421	4.566	30	40	DJEB	
Cc1c(C#N)c2ccccc2n1CCOc1ccccc1Cl	555456	SNASMMUZOPTATD-UHFFFAOYSA-N	310.784	4.554	30	40	DJEB	
CCCCCCCCCn1c2c(c(=N)c3c1CCC3)CCC2	2056004	YPKABIIMSHKAFS-UHFFFAOYSA-N	300.490	4.696	30	40	DJEB	
O=C1CCCCC/C1=N/Nc1ccc(OCc2ccccc2)cc1	100436533	WZQMGSNYHIAFHE-QOCHGBHMSA-N	322.408	4.567	30	40	DJEB	
C=C(C)COc1ccc([C@H]2OC[C@@H](CC)[C@H](CCC)O2)cc1	1695544	MEGJGSNDKDGOFZ-MNEFBYGVSA-N	304.430	4.882	30	40	DJEB	
Oc1ccc(Cl)cc1/C=N/Cc1ccccc1C(F)(F)F	44835610	NQHFHMMRZYBQDL-AWQFTUOYSA-N	313.706	4.684	30	40	DJEB	
Cc1ccc(/N=C/c2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-]	59104903	DHLBFMWQLOYNMT-XSFVSMFZSA-N	323.396	4.644	30	40	DJEB	
C[C@H](/N=C\c1nc2ccccc2n1C)C12CC3CC(CC(C3)C1)C2	17186105	QWRXZMZNXDPEAR-NAPLZPMGSA-N	321.468	4.597	30	40	DJEB	
CCOc1ccc(/N=C/c2cc(Cl)cc(Cl)c2)c(O)c1	18088059	DSBSFIMYPHGYDF-GIJQJNRQSA-N	310.180	4.848	30	40	DJEB	
C=CCCC(=O)c1ccc(Br)cc1C(F)(F)F	71276198	UANDUMGNURQDRV-UHFFFAOYSA-N	307.109	4.617	30	40	DJEB	
Clc1ccc(/N=C\c2ccc(N3CCCC3)o2)c(Cl)c1	408856903	LZKGAOZKDVXYRA-ZDLGFXPLSA-N	309.196	4.937	30	40	DJEB	
C/C(=N\Nc1nc2ccccc2s1)c1ccc(Cl)cc1	4474902	BIDZCDUCZHIKMO-VCHYOVAHSA-N	301.802	4.786	30	40	DJEB	
ON(/C(=N/Cc1ccccc1)c1ccccc1)c1ccccc1	16931707	JYXUDIXGTSHDPG-QZQOTICOSA-N	302.377	4.529	30	40	DJEB	
c1ccc(C(=N/N=C2\N=Nc3ccccc32)c2ccccc2)cc1	17299344	SWAYDMBIVODOHV-GFMRDNFCSA-N	310.360	4.983	30	40	DJEB	
CCCCCC[C@](C)(O)C#Cc1ccccc1OC(F)(F)F	95633934	ZINMYZSPCXSTRS-INIZCTEOSA-N	314.347	4.658	30	40	DJEB	
CC(=O)c1ccc(/N=C/c2ccc(N3CCCCC3)cc2)cc1	408962668	ZWEZTBMMYKEZET-RCCKNPSSSA-N	306.409	4.630	30	40	DJEB	
CC(C)=N/N=c1\scc(-c2ccccc2)n1Cc1ccccc1	1466216	ZBUNGKOMIZEZAN-VZCXRCSSSA-N	321.449	4.561	30	40	DJEB	
C1CCC(/N=C(/NC2CCCCC2)OC2CCCCC2)CC1	1676646	CRJIBFDSEQEKLM-UHFFFAOYSA-N	306.494	4.947	30	40	DJEB	
C#CCSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12	3063732	ILAXHDXLMGKCCK-UHFFFAOYSA-N	324.836	4.599	30	40	DJEB	
CC(C)c1ccc2nc(NC(=O)c3ccc(C#N)cc3)sc2c1	4348384	SPRWQXDOJGUBMP-UHFFFAOYSA-N	321.405	4.544	30	40	DJEB	
Cc1cc(C)cc(N/N=C2\C(O)=Nc3ccc(C(C)C)cc32)c1	8514230	UUIRJFZVYQAJTQ-UHFFFAOYSA-N	307.397	4.845	30	40	DJEB	
COc1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)cc1	408722757	MYBHSNUZBLTFDL-UDWIEESQSA-N	320.417	4.668	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2c[nH]nc2-c2cc3ccccc3o2)o1	63278046	YAEOOUSRXRTQAL-BQYQJAHWSA-N	318.332	4.620	30	40	DJEB	
Clc1cnc(N/N=C2/CCCc3ccccc32)c(Cl)c1	102425635	BEBQOOQOGKZTBC-RGEXLXHISA-N	306.196	4.541	30	40	DJEB	
C=CCc1cc(C(=O)Nc2ccccc2C(C)C)ccc1OC	408703079	MSQRRDPGOFWUHO-UHFFFAOYSA-N	309.409	4.799	30	40	DJEB	
COc1ccc(Cl)cc1/N=C\c1c(C)n(C)c2ccccc12	408855650	FQODKMPXHSMIEP-JAIQZWGSSA-N	312.800	4.899	30	40	DJEB	
N#CCOc1ccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@H]32)cc1	409159057	YUPRBWOOAMCITI-MDZRGWNJSA-N	320.367	4.555	30	40	DJEB	
Fc1cccc(/C=N/N=C(c2ccccc2)c2ccccc2)c1	3244240	CMFZDDABQSSPAD-PXLXIMEGSA-N	302.352	4.697	30	40	DJEB	
C(C#Cc1ccccc1)#CCn1c2c(c3ccccc31)CCCC2	3847096	JPXSXKSHZYIRMR-UHFFFAOYSA-N	309.412	4.575	30	40	DJEB	biogenic
C/C(=N\Nc1ccc(C)c(Cl)c1)c1ccc(-n2ccnc2)cc1	5071378	CVXUQRNSDKPMSK-KGENOOAVSA-N	324.815	4.670	30	40	DJEB	
C=CCSc1nccc(-c2cc(Cl)sc2Cl)n1	5382813	QEMZGRCLCNTCII-UHFFFAOYSA-N	303.239	4.790	30	40	DJEB	
COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c1	6341373	OINJKUUGDXXFRJ-YRNVUSSQSA-N	310.393	4.723	30	40	DJEB	
CCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1	8691081	ZHXBMGFDKVFXJN-UHFFFAOYSA-N	319.513	4.597	30	40	DJEB	
CC(C)c1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1	13111806	BHSPDYJZXWFFIB-UNOMPAQXSA-N	322.437	4.613	30	40	DJEB	
C=CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	216940254	ZZWIQWCMMNDJHV-UHFFFAOYSA-N	323.779	4.898	30	40	DJEB	
O/C(=N\c1ccc2c(c1)CCC2)c1ccc(Br)cc1	6886664	QCWOMWHCHHUUTP-UHFFFAOYSA-N	316.198	4.574	30	40	DJEB	
Cc1ccsc1/C=N\Nc1nc(-c2ccccc2)c(C)s1	12374191	CCFZWJWMAOWAKY-YVLHZVERSA-N	313.451	4.934	30	40	DJEB	
O=[N+]([O-])c1ccc(/C(=N/c2ccccc2)Nc2ccccc2)cc1	16955395	IFLLSLXCZDNGHH-UHFFFAOYSA-N	317.348	4.785	30	40	DJEB	
C=CCOc1ccc(C2Nc3cccc4cccc(c34)N2)cc1	70453943	LOJXIESRMWCZBX-UHFFFAOYSA-N	302.377	4.941	30	40	DJEB	
C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@H]1C(=O)O	82133034	WZYZDHVPSZCEEP-IRXDYDNUSA-N	324.461	4.870	30	40	DJEB	
Cn1c(COc2cccc3ccccc23)c(C#N)c2ccccc21	1031833	YFYNHXBYTUWQOC-UHFFFAOYSA-N	312.372	4.782	30	40	DJEB	
Cc1ccc(C(=O)O/N=C2\CCC\C2=C\c2ccccc2)cc1	6487126	JFHSIFOBUNRDQH-LEDZZQCTSA-N	305.377	4.775	30	40	DJEB	
CCCCCN(Cc1ccc(F)cc1)C(=O)c1cccc(C#N)c1	57512575	PXIJFLJUBXNNJG-UHFFFAOYSA-N	324.399	4.530	30	40	DJEB	
C=CCCC(=O)N[C@H](c1ccc(Cl)cc1)c1ccsc1	60365108	OCFYTNFPOIOLSY-MRXNPFEDSA-N	305.830	4.573	30	40	DJEB	
C=CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1OC	409212961	SOCCLARBEUWJKR-UDWIEESQSA-N	315.800	4.972	30	40	DJEB	
COc1ccc(F)cc1NN=C(c1ccccc1)c1ccccc1	4243165	PPIXZGLVFJSGRK-UHFFFAOYSA-N	320.367	4.699	30	40	DJEB	
Cc1ccc(/N=C(/c2ccccc2)N(O)c2ccccc2)cc1	16931715	QJPJGIAINLXAJR-MRCUWXFGSA-N	302.377	4.969	30	40	DJEB	
CCOc1ccc(Cl)cc1/C=N\c1ccc(N(C)C)cc1	409100886	XDANNGYHGFDFLR-UNOMPAQXSA-N	302.805	4.555	30	40	DJEB	
C=CCOc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1OC	8371765	CDEDAWUXBVZFMA-UDWIEESQSA-N	315.800	4.972	30	40	DJEB	
Cc1ccc(-c2cc(-c3ccc(C)cc3C)c(C#N)c(=O)[nH]2)cc1	13920204	KTBUEFNCPBUYKA-UHFFFAOYSA-N	314.388	4.506	30	40	DJEB	
C=CCSc1ccccc1NC(=O)N(C)Cc1ccccc1	40104110	YAOCHTPLBJLGEA-UHFFFAOYSA-N	312.438	4.629	30	40	DJEB	
CC(Nc1ccc(C(C)C)c(C)c1)=C1C(=O)c2ccccc2C1=O	2549637	SUNMZJUSBBEDIJ-UHFFFAOYSA-N	319.404	4.884	30	40	DJEB	
CCOc1cc(/C=C2/CCCc3ccccc3C2=O)ccc1OC	96766136	UPXFJTDVTLRBKZ-LGMDPLHJSA-N	322.404	4.697	30	40	DJEB	
COc1ccc2ccccc2c1[C@@H]1/C(=N/O)CCc2ccccc21	104188836	ZEQNGVUZHLTMJU-WDWWVRLLSA-N	317.388	4.757	30	40	DJEB	
Cc1cc(/C=N/c2ccc(Br)cc2)cc(C)c1O	106832820	AKOGMTNNAYQAPO-RQZCQDPDSA-N	304.187	4.522	30	40	DJEB	
Cc1cc(/C=N/c2cccc(C(=O)O)c2)c(C)n1-c1ccccc1	408737895	JHPPLPFKTARIJA-FYJGNVAPSA-N	318.376	4.543	30	40	DJEB	
C=CCc1cccc(CNc2nc3ccccc3n2C(C)C)c1O	99258	KVSQJRLYXTVULX-UHFFFAOYSA-N	321.424	4.663	30	40	DJEB	
CCC[C@@H](CC1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1	4552432	ZOLQCRQNTZWYLO-HNNXBMFYSA-N	320.388	4.852	30	40	DJEB	
CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(C(C)C)cc2)c1	7743989	RZNDDLBUMGWUDY-FMIVXFBMSA-N	307.393	4.665	30	40	DJEB	
CC(C)=CCC/C(C)=C/C=N/NC(=S)Nc1ccc(C)cc1	12403854	BVWGZVHOPGESQA-CAOIWOLBSA-N	315.486	4.960	30	40	DJEB	
Cc1oc(/N=C/c2cc(C)n(-c3ccccc3)c2C)c(C#N)c1C	408590954	RLRAZRKHUQADDN-WSDLNYQXSA-N	317.392	4.926	30	40	DJEB	
COc1ccccc1Oc1ccc(N/C=C2/CCCC2=O)cc1	2234085	VOHPEEXBMNNPHG-YPKPFQOOSA-N	309.365	4.536	30	40	DJEB	
Cc1noc(C)c1/C=C/C(=O)c1ccc(-c2ccccc2)cc1	6601452	UJWOQNZAXJDRHZ-OUKQBFOZSA-N	303.361	4.855	30	40	DJEB	
O=C(/C=C/c1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl	71976958	TUWBRJGTLDQVAW-ORCRQEGFSA-N	321.159	4.618	30	40	DJEB	
C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]12	118931155	QLPXACPMYLBLST-BKUJMYFBSA-N	316.485	4.515	30	40	DJEB	
N#Cc1cn(C(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12	226361431	OOBUHNZARFZBIK-UHFFFAOYSA-N	322.367	4.868	30	40	DJEB	
Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)cc1	369736	KJLYIHXZBYGEGT-UHFFFAOYSA-N	324.449	4.840	30	40	DJEB	
Cc1ccc(/C=N/CCCCCC/N=C/c2ccc(C)o2)o1	3105810	BHKZHANQEJDMMM-IWGRKNQJSA-N	300.402	4.588	30	40	DJEB	
CCCCC/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccccc1	4578508	IDTVLVAQQGWAIV-KNTRCKAVSA-N	311.385	4.991	30	40	DJEB	
COc1ccc(Cl)cc1N/C=C/C(=O)c1ccc(Cl)cc1	13842718	SJIQTWVCJXKQEA-CMDGGOBGSA-N	322.191	4.811	30	40	DJEB	
CC1(C)C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21	16973041	VHCIXWBMTZRLND-GXDHUFHOSA-N	307.349	4.542	30	40	DJEB	
Clc1ccc(-c2cnc(CO/N=C/c3cccs3)o2)cc1	48300201	DZYMMYCAQIVWQU-QGMBQPNBSA-N	318.785	4.607	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2cccc(Br)c2)c(C)c1	71977114	BOTCIEKHXOKJGI-VQHVLOKHSA-N	315.210	4.962	30	40	DJEB	
C=C(C)COc1cccc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)c1	219792967	GPCOOLBHRCNTNY-QGZVFWFLSA-N	323.436	4.749	30	40	DJEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/NCc2ccc(F)cc2)C1	408564364	ZHJOPRYWUQYICM-QJPKHSJYSA-N	303.421	4.605	30	40	DJEB	
Cc1ccc(-c2nc(/C=C/c3ccncc3C#N)cs2)cc1	504713418	WALYMATTYNVWOW-VOTSOKGWSA-N	303.390	4.556	30	40	DJEB	
Cc1ccc(-n2c(C)cc(/C=N/c3ccc(O)cc3)c2C)cc1	1091592	UAJHYUYWAUWAEB-FYJGNVAPSA-N	304.393	4.859	30	40	DJEB	
C=CCNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1	6855879	QSFYVBPCAULPSR-UHFFFAOYSA-N	322.235	4.848	30	40	DJEB	
Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1ccc(F)cc1	7741455	MBFPRGVCELURTB-OUKQBFOZSA-N	320.367	4.524	30	40	DJEB	
C=CCOc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1	14783727	KDPVNBDATQGFKS-UHFFFAOYSA-N	302.761	4.549	30	40	DJEB	
Fc1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)c(F)c1	6321234	KFQYPOKVMSDMPS-CNHKJKLMSA-N	301.123	4.718	30	40	DJEB	
Cc1ccc(-c2cnc(SCC#N)n2-c2ccccc2C)cc1	44086767	KYLQJORACCKSBX-UHFFFAOYSA-N	319.433	4.772	30	40	DJEB	
Cc1cccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)n1	66091314	XASHWWOTRAXSPQ-REZTVBANSA-N	314.603	4.796	30	40	DJEB	
CCCCCCCCCC[C@@H]1NCCc2cc(O)c(O)cc21	100986624	XTGQKELRAHOJLG-KRWDZBQOSA-N	305.462	4.815	30	40	DJEB	
CCCCCCCC(CCCCCCC)C(=O)OCCO	104391224	HQDAFLSUGVTYCL-UHFFFAOYSA-N	300.483	4.859	30	40	DJEB	
C=CCSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1	409100857	WZSZHMRLIVKHGZ-UHFFFAOYSA-N	307.422	4.521	30	40	DJEB	
Cc1ccsc1/C=N/Nc1ccnc2cc(Cl)ccc12	5615779	BIOHFVVQGXPNHI-GIJQJNRQSA-N	301.802	4.704	30	40	DJEB	
Cc1ccsc1/C=C/C(=O)c1cccc(Br)c1	6338156	JGTKUNNEMONPRT-AATRIKPKSA-N	307.212	4.715	30	40	DJEB	
N#Cc1cc([N+](=O)[O-])ccc1Nc1cc(Cl)ccc1Cl	8731120	NEHWMMWBDXKSMN-UHFFFAOYSA-N	308.124	4.517	30	40	DJEB	
CCCCC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1	12403573	UTSZTKMBNCJJPW-CZIZESTLSA-N	311.385	4.991	30	40	DJEB	
CC(=N/Nc1nc2ccccc2s1)/N=N/c1ccc(O)cc1	96113524	HZBIAHWTYAPGNG-HMDIFATOSA-N	311.370	4.531	30	40	DJEB	
C/C(=N/Nc1nc2ccccc2n1C)c1cccc2ccccc12	96997224	NMUREQNFJGDACG-HMAPJEAMSA-N	314.392	4.563	30	40	DJEB	
CCOc1cc(/C=N/c2cc(C(C)C)c(O)cc2C)ccc1O	104345129	VQJGIOJWWHAHJV-RGVLZGJSSA-N	313.397	4.679	30	40	DJEB	
Cc1cc(/C=N\c2ccc(F)cc2F)ccc1N1CCCC1	408846717	KRJCQMZLHXRAAM-MTJSOVHGSA-N	300.352	4.624	30	40	DJEB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2ccccc2)o1	59426231	QDZMRTWQNHJIHX-XDHOZWIPSA-N	321.336	4.609	30	40	DJEB	
CC(C)(C)c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1	164856159	IKOHSGFCRRZNKV-CJLVFECKSA-N	322.452	4.571	30	40	DJEB	
N#Cc1ccc(Cc2ccccc2)n1Cc1ccc(Cl)cc1	226028067	RCDDKPCVVBHKQQ-UHFFFAOYSA-N	306.796	4.652	30	40	DJEB	
Cc1cccc(/C=C\C(=O)c2ccc(Br)cc2)c1	4897322	GMPKYNGNGQVXRN-YHYXMXQVSA-N	301.183	4.654	30	40	DJEB	
N#C[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)N(c2ccccc2)O1	20523104	HENJGMNEKAITCH-CJNGLKHVSA-N	319.191	4.769	30	40	DJEB	
Cc1cc(C#N)cc(C)c1OC(=O)c1ccc(C(C)(C)C)cc1	256051867	KUTCYYXXOJFVKM-UHFFFAOYSA-N	307.393	4.692	30	40	DJEB	
CCCCCCCCCC(=O)Nc1ccccc1C(=O)OC	2057646	OCTOXQHYRUVURC-UHFFFAOYSA-N	305.418	4.552	30	40	DJEB	
Cc1c(C(=O)Nc2ccc(C#N)cc2)oc2c(Cl)cccc12	3284148	MTVBGTLDERCZOL-UHFFFAOYSA-N	310.740	4.519	30	40	DJEB	
CC(C)=CCOc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O	5824855	LFUKHLJYIUFTKG-UNOMPAQXSA-N	306.361	4.648	30	40	DJEB	biogenic
COc1cccc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)c1	6052203	MSXOTHYTAMITRN-PKNBQFBNSA-N	322.335	4.990	30	40	DJEB	
Clc1ccc(/C=N/Nc2ncc(-c3ccccc3)s2)cc1	6885707	HSSRPCYTXACZQF-VXLYETTFSA-N	313.813	4.910	30	40	DJEB	
COc1ccc(Br)cc1/C=N/c1ccc(C)cc1	8371804	YYBKAIYKZWCCCD-LICLKQGHSA-N	304.187	4.517	30	40	DJEB	
O=C(/C(=C\c1ccc(F)cc1)c1ccccc1)c1ccc(O)cc1	17421648	ZQVQDZSYELVEIM-ZHZULCJRSA-N	318.347	4.955	30	40	DJEB	
CCC(C)(C)NC(=O)c1ccccc1Sc1ccccc1C#N	23080724	VRYPRHPLOLQLGS-UHFFFAOYSA-N	324.449	4.628	30	40	DJEB	
CC(C)(Br)C(=O)/C=C/c1ccc(Cl)c(Cl)c1	1592436	DCOCSTMLINJXPO-GQCTYLIASA-N	322.029	4.749	30	40	DJEB	
O=C(/C=C/c1ccc(-c2ccccc2)o1)c1cccc([N+](=O)[O-])c1	4158514	MVIFREUIARRRGQ-PKNBQFBNSA-N	319.316	4.751	30	40	DJEB	
CCCCCCc1cc(/C=N/Nc2ccccc2)c(O)cc1O	9434774	WULUMFVPTJVDAM-XSFVSMFZSA-N	312.413	4.667	30	40	DJEB	
C/C(=N/OC(=O)c1ccc(-c2ccccc2)cc1)c1cccs1	14022196	FBKDVNVLJVNNLT-ZHZULCJRSA-N	321.401	4.996	30	40	DJEB	
Fc1ccccc1CO/N=C1\CCCc2c1[nH]c1ccccc21	1402264	BLMGNRVKYDPQHH-RELWKKBWSA-N	308.356	4.564	30	40	DJEB	
COc1ccc(Oc2ccc(N/C=C3\CCCC3=O)cc2)cc1	2195257	FDEKAHRUVFUIMH-BUHFOSPRSA-N	309.365	4.536	30	40	DJEB	
Clc1cccc(NN=C2c3ccccc3-c3ccccc32)n1	4679173	RKQOEZRGSBLVCP-UHFFFAOYSA-N	305.768	4.580	30	40	DJEB	
Cc1cc(Cl)c(O)c(/C=N/C23CC4CC(CC(C4)C2)C3)c1	6500590	UEEGSXYCLVUWHT-KEBDBYFISA-N	303.833	4.742	30	40	DJEB	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1N	20389379	MAJZULRWTKGSOR-UHFFFAOYSA-N	311.797	4.584	30	40	DJEB	
Cc1cccc(/C=C2\CCC(=C3SCCCS3)C2=O)c1	383949	PDXBLLPOKFMNIM-SDNWHVSQSA-N	302.464	4.823	30	40	DJEB	
CC(C)(C)c1ccc(OCCn2cc(C#N)c3ccccc32)cc1	555481	DWQXDANUGFKPOC-UHFFFAOYSA-N	318.420	4.889	30	40	DJEB	
Cc1cc(Cl)c(O)c(/C=N/c2ccccc2N2CCCC2)c1	569674	WRVHUMGHGAUSAE-UDWIEESQSA-N	314.816	4.705	30	40	DJEB	
O=C1C(=C2SCCCS2)CCC[C@]12C[C@H]2c1ccccc1	3353303	PQZUCECXZRDHCJ-MAUKXSAKSA-N	316.491	4.995	30	40	DJEB	
CC[C@H]1C(=NO)[C@H](CC)[C@H](c2ccccc2)N[C@@H]1c1ccccc1	13371140	CKEIFXSNZGOKPW-WTGUMLROSA-N	322.452	4.955	30	40	DJEB	
N#Cc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1	15554583	JMRDANURXMCYOZ-XBXARRHUSA-N	302.160	4.761	30	40	DJEB	
C=CCSc1ccccc1C(=O)N[C@H](C)c1ccc(F)cc1	219815379	UDLIZCMDXIMVAU-CYBMUJFWSA-N	315.413	4.595	30	40	DJEB	
Cc1sc(NC(=O)c2cc3ccccc3s2)c(C#N)c1C	32738042	UUFTXNUTOZYHBT-UHFFFAOYSA-N	312.419	4.704	30	40	DJEB	
C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@@H]1CC[C@@H](C)CCO	229775967	GTIFKCGLBKITLG-VXXKDZQQSA-N	306.490	4.763	30	40	DJEB	biogenic,in-vitro
c1ccc(/N=N/C(=N/Nc2ccccn2)c2ccccc2)cc1	4729291	WYVPQXUKAWCQMU-BTNIKHNISA-N	301.353	4.639	30	40	DJEB	
CC(C)(C)C1CCC(=NNC(=S)Nc2ccccc2F)CC1	5788212	JMYHOCJXYHBLOR-UHFFFAOYSA-N	321.465	4.704	30	40	DJEB	
N#CCCN(c1ccccc1)c1ccc(Br)cc1	95915784	OMCKAMFATLREIP-UHFFFAOYSA-N	301.187	4.501	30	40	DJEB	
C/C(=N\Nc1ccc(F)cc1F)c1ccc2ccccc2c1O	105459428	BHWUYBQFRYAZEY-SRZZPIQSSA-N	312.319	4.660	30	40	DJEB	
C=CCN(C(=S)Nc1cccc(Cl)c1)c1ccccc1	2623548	HSRYCKJSEKEBSJ-UHFFFAOYSA-N	302.830	4.729	30	40	DJEB	
CCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1OCC	5576336	BESHBVZNRZKLRL-XYOKQWHBSA-N	310.393	4.689	30	40	DJEB	
C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(Cl)s1	5868224	AMMGSVMACFXXIG-OMCISZLKSA-N	320.632	4.939	30	40	DJEB	
C=CCOc1c(Cl)cc(/C=N/c2ccccc2C)cc1OC	8570822	NLAMMULQLQGVDB-UDWIEESQSA-N	315.800	4.972	30	40	DJEB	
N#CCCCCSc1nnc(-c2cccc3ccccc23)o1	89873266	OQVMBXVKUFBOBV-UHFFFAOYSA-N	309.394	4.676	30	40	DJEB	
CCCCCCCCCCOC(=O)c1ccc(C(=O)O)cc1	101005239	KLWXBSFFXLNEIN-UHFFFAOYSA-N	306.402	4.682	30	40	DJEB	
CCCCC[C@H](CN(C)C)C(=O)/C=C/c1ccc(Cl)cc1	1725850	NDWGHLKOVFUSPK-QSOAKEGCSA-N	307.865	4.680	30	40	DJEB	
Cc1cc(Br)c(O)c(/C=N/c2c(C)cccc2C)c1	6302566	UKWCCAHXKXHSBW-GIJQJNRQSA-N	318.214	4.831	30	40	DJEB	
C=CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	226258006	XCTRRIBMJWFHHR-VMPITWQZSA-N	323.175	4.996	30	40	DJEB	
Cc1cc(Br)ccc1N/C=C/C(=O)c1ccccc1	408562809	CXOVLGJGBGZNIC-MDZDMXLPSA-N	316.198	4.566	30	40	DJEB	
O/N=C1\CCC=CCCC=CCC[C@H]1Sc1ccccn1	1559624560	ODPYZSKKUGVOPB-LKAIXXAHSA-N	302.443	4.839	30	40	DJEB	
CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]2CC1=O	96111424	MSLXIYYWGHOJNU-XDWFXDORSA-N	318.457	4.919	30	40	DJEB	biogenic,in-vitro
Cc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1-c1ccc(F)cc1	408791069	VPYMWFSILHJSEU-YDZHTSKRSA-N	317.367	4.856	30	40	DJEB	
CC(C)Oc1ccc(/C=N/Nc2ccccc2)c(OC(C)C)c1	409258457	VBDCEQKPYLSMIJ-DEDYPNTBSA-N	312.413	4.707	30	40	DJEB	
Cc1ccc(N/N=C2/Sc3ccc4ccccc4c3C2=O)cc1	4499527	CZRLGZMSDYEFRH-XUTLUUPISA-N	318.401	4.862	30	40	DJEB	
Cc1cccc(/C=C2\C[C@H](C)C/C(=C(/O)C(F)(F)F)C2=O)c1	107803147	JTZDLMLAHJQZAY-BFJHCEIOSA-N	310.315	4.752	30	40	DJEB	
N#Cc1cn(C(=O)/C=C/c2c(F)cccc2Cl)c2ccccc12	226362320	YRVAHHTVNRCBKA-CMDGGOBGSA-N	324.742	4.659	30	40	DJEB	
CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C	605697440	TZEZJENWQRMZIX-BVPXEZJJSA-N	310.437	4.564	30	40	DJEB	
Cc1cc(Br)c(O)c(/C=N/c2ccccc2Cl)c1	218883	KRIJHUDDOGINOH-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
Cc1cc(C)cc(-c2cc(C)c(C#N)c3nc4ccccc4n23)c1	3278140	CKHRRVWQVFBWCG-UHFFFAOYSA-N	311.388	4.951	30	40	DJEB	
CC(C)(C)OC(=O)[C@H](c1ccccc1)[C@@H](CC#N)c1ccccc1	5383687	QHZPTQSEPTUZJS-RBUKOAKNSA-N	321.420	4.809	30	40	DJEB	
Cc1ccccc1/N=C/c1cc(Br)cc(C)c1O	5548989	NZYMHXULAYRUAN-RQZCQDPDSA-N	304.187	4.522	30	40	DJEB	
C=C(C)COc1cccc(C(=O)Nc2ccc(Cl)cc2)c1	8570600	KHOVHEGIRLXCEI-UHFFFAOYSA-N	301.773	4.547	30	40	DJEB	
CC(C)=C1C(=O)C[C@@]2(C)C[C@@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12	8655921	WIQJIYQQVYRKPQ-NRMPKXTMSA-N	302.458	4.986	30	40	DJEB	
C/C(=C\C(=O)c1ccccc1)Nc1ccccc1C(F)(F)F	32194172	CUYARJOALBTALS-VAWYXSNFSA-N	305.299	4.904	30	40	DJEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N\C23CC4CC(CC(C4)C2)C3)c1	104306078	VYVZNHKDOVCPCD-GRSHGNNSSA-N	318.804	4.636	30	40	DJEB	
N#Cc1cc(Br)ccc1OCc1ccccc1Cl	6222400	CKQOGLQPVGOJJG-UHFFFAOYSA-N	322.589	4.553	30	40	DJEB	biogenic
CC(C)(C)c1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1	8126672	OTEXTYYOZMAOMC-UHFFFAOYSA-N	320.436	4.621	30	40	DJEB	
Cc1ccc(/N=C2\S/C(=C/c3ccccc3)C(=O)N2C)cc1C	101513956	SCJGHMSDHZIYOI-QHHAONBESA-N	322.433	4.537	30	40	DJEB	
COc1ccc2ccccc2c1[C@H]1/C(=N/O)CCc2ccccc21	104188833	ZEQNGVUZHLTMJU-FCKILEINSA-N	317.388	4.757	30	40	DJEB	
C=CCSc1ccccc1C(=O)N[C@@H](C)c1ccc(C)cc1	219815146	CHRVUAYWQYAKLH-HNNXBMFYSA-N	311.450	4.764	30	40	DJEB	
Cc1nc(S[C@H](C)C#N)n([C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C	249098824	AWKJIHQZJOJAAI-RLPSOPLKSA-N	303.475	4.501	30	40	DJEB	
Cc1cccc(N/C(S)=N\[C@@H]2CCSc3ccccc32)c1	5225392	YTLJAXHEKBPJQN-OAHLLOKOSA-N	314.479	4.930	30	40	DJEB	
Cc1ccc(/C=C\C(=O)c2sc(-c3cccnc3)nc2C)cc1	5808947	DQVSOUAMHBJMKT-KTKRTIGZSA-N	320.417	4.718	30	40	DJEB	
COc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1Cl	6898396	QCSPOJSUAFKXCJ-RMKNXTFCSA-N	307.176	4.898	30	40	DJEB	
CC/C(=C/C(=O)c1ccncc1)Nc1ccc(Cl)c(Cl)c1	408751416	OLBNAUAIBFSFRG-BENRWUELSA-N	321.207	4.977	30	40	DJEB	
C/N=C1\S[C@@H](c2ccccc2)S[C@H](c2ccccc2)N1C	4313919	NXRDHIHFDYSEAH-ZMKIWPPZSA-N	314.479	4.782	30	40	DJEB	
CCCC/N=C1\S/C(=C\c2ccccc2)C(=O)N1CCCC	5552181	IEVFSWWJMDNLFK-JHHNDBJRSA-N	316.470	4.559	30	40	DJEB	
C=C(C)C[C@@H]1Cc2c(Br)cccc2[C@@H](CC(=C)C)N1	20161375	GAPYTIFLTNNPAB-CXAGYDPISA-N	320.274	4.937	30	40	DJEB	
CCCCCCCCNC(=O)Nc1nc2ccccc2s1	106681592	OHDYKZBJCZTDGZ-UHFFFAOYSA-N	305.447	4.778	30	40	DJEB	
Cc1ccc(-c2cc3ncc(C#N)c(-c4cccc(C)c4)n3n2)cc1	33585	BRWYWGJCQYBERG-UHFFFAOYSA-N	324.387	4.552	30	40	DJEB	
C=CCCCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1O	28628571	IZVSTKZAKGGZGU-UHFFFAOYSA-N	320.389	4.546	30	40	DJEB	
CC1=Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(C)s1)C2	95117787	KJMVUXXKIGSGQK-ZDUSSCGKSA-N	322.433	4.975	30	40	DJEB	
O=C1C(=Cc2ccccc2)[C@@H](NC2CCCCC2)c2ccccc21	1857775461	XJDKPLZUXCIMIS-NRFANRHFSA-N	317.432	4.930	30	40	DJEB	
Cc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2[nH]1	3155701	TZIAQGSVLDGDPN-QGMBQPNBSA-N	304.180	4.929	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)CCCCC(=O)O)cc1	100327252	BUPLZZJJCCCLNR-UHFFFAOYSA-N	320.429	4.864	30	40	DJEB	
Oc1ccccc1/C=N\c1ccc(/N=C\c2ccccc2O)cc1	103610572	CJTQTLHLELHKEM-JZTLMNBPSA-N	316.360	4.599	30	40	DJEB	
C#CCOc1ccc(CNc2cccc(Cl)c2C)cc1Cl	409116679	LWKBZZFVAGETTH-UHFFFAOYSA-N	320.219	4.926	30	40	DJEB	
Cc1csc(N/N=C/c2cccc(Oc3ccccc3)c2)n1	3958995	LPWOEPMZUVRUIR-WOJGMQOQSA-N	309.394	4.690	30	40	DJEB	
CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H](CC)C2	6122081	SADDHBHCYOBTIV-NSHDSACASA-N	304.459	4.509	30	40	DJEB	
O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1	6548051	KMPUYOPTZNYWAU-CMDGGOBGSA-N	309.262	4.653	30	40	DJEB	
Cc1cc(C)c(C#N)c(S[C@@H](C(=O)c2ccccc2)C(C)C)n1	28296525	DTBMEXBFGZGOOU-GOSISDBHSA-N	324.449	4.570	30	40	DJEB	
N#Cc1ccccc1CN[C@@H](c1ccc(F)cc1)c1cccs1	40012086	RHDDCYNFCJQKRK-IBGZPJMESA-N	322.408	4.638	30	40	DJEB	
CCCCOc1ccc(C(=O)/C=C/Nc2ccc(F)cc2)cc1	44843100	FMGKTZGAEMZABD-OUKQBFOZSA-N	313.372	4.813	30	40	DJEB	
C=C(C)C[C@H]1N[C@H]2CC(C)(C)[C@H]1c1c(Br)cccc12	100011456	PNQKGQJZPWPRDM-IJEWVQPXSA-N	320.274	4.942	30	40	DJEB	
CN1/C(=C2\Sc3ccccc3C2=O)C(C)(C)c2ccccc21	100988959	TXBYUTKJERMKTM-ZCXUNETKSA-N	307.418	4.614	30	40	DJEB	
CC[C@@H](C)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	148113397	SPOZVCVYVVYGSA-ZCFIWIBFSA-N	320.195	4.660	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1	5210650	GRMNFCSRCVFCQA-YCRREMRBSA-N	307.176	4.898	30	40	DJEB	
C/C(=C\C(=O)c1cccnc1)Nc1ccc(Cl)c(Cl)c1	32100686	OFRJMQDLSBJARI-JXMROGBWSA-N	307.180	4.587	30	40	DJEB	
N#Cc1cccc(Oc2ccc(Cc3ccccc3)cc2)c1C#N	482318	LKQDBLCKXBARPN-UHFFFAOYSA-N	310.356	4.813	30	40	DJEB	
C[C@H]1CCc2nc(Cl)c(C#N)c(-c3ccc(F)cc3)c2C1	96511114	BQWKNBRDYRVIJB-JTQLQIEISA-N	300.764	4.538	30	40	DJEB	
COc1ccccc1N/C=C/C(=O)c1cccc2ccccc12	409177794	HGPCFTIJLQZOPE-BUHFOSPRSA-N	303.361	4.657	30	40	DJEB	
O=C(ONC1CCC(CC2CCCCC2)CC1)c1ccccc1	1678248	HWACMEYGFGBYOR-UHFFFAOYSA-N	315.457	4.877	30	40	DJEB	
O=C(/C=C\c1cc(F)cc(F)c1)c1ccc(Br)cc1	33376755	YXLXIDYHXGTBAU-BHQIHCQQSA-N	323.136	4.623	30	40	DJEB	
CC1=NOC(=O)/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	100649089	WRJOJYBRBZZJIS-YRNVUSSQSA-N	322.147	4.570	30	40	DJEB	
C#CCCCCCCCCC(=O)Nc1cccc2cccnc12	1792128	SMQQXMNOJRIIHF-UHFFFAOYSA-N	308.425	4.927	30	40	DJEB	
C=CCNCc1cccc(OCc2ccc(Cl)cc2Cl)c1	6855925	LDOAUFSCHHCBJZ-UHFFFAOYSA-N	322.235	4.848	30	40	DJEB	
CCCCCCCCSc1nc2ccccc2n1CC(=O)O	95686529	BSOOWTDAHRBHHF-UHFFFAOYSA-N	320.458	4.574	30	40	DJEB	
C/C(Nc1ccc(Cl)cc1)=C1\Sc2ccccc2C1=O	100095006	QIPBEGDKYBEWFE-MHWRWJLKSA-N	301.798	4.972	30	40	DJEB	
CCCCCCCCCCCCC[C@H]1CCS(=O)(=O)O1	100304953	UEBQFXPPZASWJO-INIZCTEOSA-N	304.496	4.806	30	40	DJEB	
CCCCCCCCP(=O)(N1C[C@H]1CC)N1C[C@H]1CC	301054449	OTYYVCQRIOKLHT-XJJIXNBRSA-N	300.427	4.728	30	40	DJEB	
CCOc1ccccc1/C=N/c1ccc(C)c(Br)c1	46517	ZSEOXVWMVVRYTP-WOJGMQOQSA-N	318.214	4.907	30	40	DJEB	
N#C[C@@H](Nc1ccccc1)c1ccc(OCc2ccccc2)cc1	532692	PXOWOUCLDMMVHL-OAQYLSRUSA-N	314.388	4.942	30	40	DJEB	
N#Cc1ccccc1NC(=O)Nc1cc(Cl)cc(Cl)c1	20514464	SVSGOKKEMDCBEN-UHFFFAOYSA-N	306.152	4.509	30	40	DJEB	
C=CCn1c(-c2ccccc2)csc1=Nc1cccc(C)c1	254450967	HHUBMANKAWNRLM-UHFFFAOYSA-N	306.434	4.943	30	40	DJEB	
C=CCOc1ccc(CNc2cc(C)ccc2C)cc1OCC	409113498	GLBLQTOBGPYWJQ-UHFFFAOYSA-N	311.425	4.879	30	40	DJEB	
CCN(CC)C(C)(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1	1591436	AEQBNJJUNLWISM-CSKARUKUSA-N	314.256	4.696	30	40	DJEB	
Cc1ncc(COc2ccc(-c3ccc(C#N)cc3)cc2)s1	65568154	DHPMXTHONUPADD-UHFFFAOYSA-N	306.390	4.569	30	40	DJEB	
C=CCc1cc(/C=N\c2ccccc2Cl)cc(OCC)c1O	408853206	ZSFCYVHJJDCMFA-NDENLUEZSA-N	315.800	4.923	30	40	DJEB	
CCCCCCCCCCCn1cnc2c(S)ncnc21	1865652	UMZUQQSGHQSBFF-UHFFFAOYSA-N	306.479	4.646	30	40	DJEB	
N#Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1	3551877	AGLLIJURFMAEPD-UHFFFAOYSA-N	314.344	4.603	30	40	DJEB	
N#C[C@H](c1ccc(Cl)cc1Cl)c1cnnc2ccccc12	4656134	UOGZCJVLIVFLOZ-CYBMUJFWSA-N	314.175	4.592	30	40	DJEB	
Cc1cc(/C=C2/CSc3c(F)cccc3C2=O)cc(C)c1O	95425739	PNAHCYXVRPFGHY-JYRVWZFOSA-N	314.381	4.520	30	40	DJEB	
CCSc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1	4585870	PLOOGLZZJPGOMS-UHFFFAOYSA-N	316.451	4.601	30	40	DJEB	
CCCCCCNc1cc(C)c(C#N)c2nc3ccccc3n12	5155722	SMMINTLWWPBZHO-UHFFFAOYSA-N	306.413	4.660	30	40	DJEB	
Cc1ccc(/N=C\c2cc(Cl)ccc2O)c(Br)c1	44835791	QPHFOSXTAAHXIF-IUXPMGMMSA-N	324.605	4.867	30	40	DJEB	
Cn1cccc1/C=C/C(=O)c1ccccc1OCc1ccccc1	5248419	CAABSOSKAZBKFH-BUHFOSPRSA-N	317.388	4.500	30	40	DJEB	
CCCCCCCCCCCCOC(=O)C[N+](C)(CC)CC	100923954	DFYOXOKGOZSZBN-UHFFFAOYSA-N	314.534	4.937	30	40	DJEB	
CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1	253617522	STRCYECQHUNYRH-FJEWGBTGSA-N	314.469	4.724	30	40	DJEB	
CCOc1ccccc1/N=C\c1ccc(N2CCCC2)c(F)c1	409067342	CODRJBBKRPEILH-STZFKDTASA-N	312.388	4.575	30	40	DJEB	
C=C(C)CSc1ncc(-c2cccc(C(F)(F)F)c2)cn1	1400828	VWSOGWYHWFMHSV-UHFFFAOYSA-N	310.344	4.831	30	40	DJEB	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1C#Cc1ccccc1	3124521	NQWDGILMAVZJPE-UHFFFAOYSA-N	318.191	4.662	30	40	DJEB	biogenic
CC(=O)Nc1cccc(C(=O)/C=C/c2ccc3ccccc3c2)c1	13014866	VJUOHVMMZRMSJS-ZRDIBKRKSA-N	315.372	4.694	30	40	DJEB	
Cc1ccc([C@@H](O)[C@H](/N=C/c2ccccc2)c2ccccc2)cc1	16292114	IDECGFGBQKBDJH-UOFXASEASA-N	315.416	4.889	30	40	DJEB	
O/N=C/c1ccc(-c2nc3ccc(F)cc3s2)cc1Cl	45923318	ZNSSWMALISOWQV-REZTVBANSA-N	306.749	4.564	30	40	DJEB	
CC[C@H](C)Oc1ccc(/C=N/c2ccc(O)cc2)cc1Cl	409009969	ARULAKLKIBCFLP-MKFNJMOCSA-N	303.789	4.974	30	40	DJEB	
COc1ccc2c(c1)Cc1sc(/N=C\c3ccc(F)cc3)nc1-2	409043838	AVUVVHUCIMXJSJ-JMIUGGIZSA-N	324.380	4.613	30	40	DJEB	
C[C@@H](C#N)Oc1ccc(/C=C/c2nc3ccccc3s2)cc1	57737689	JMLCYWVLURQFJQ-YKWSONSWSA-N	306.390	4.758	30	40	DJEB	
CCCCCN(C(=O)Nc1cccc(C#N)c1)[C@@H](C)CCC	72289025	WSYVGRNGFLYOCV-HNNXBMFYSA-N	301.434	4.771	30	40	DJEB	
CCN(CC)CC#CC[C@@H](c1ccccc1)c1ccc(C)cc1	96194468	GSQRBBYUUXPBBU-QFIPXVFZSA-N	305.465	4.862	30	40	DJEB	
CCCCCCCc1ccc(C(=O)c2cccc(OC)n2)cc1	100593831	FDALZOZNLXYUNA-UHFFFAOYSA-N	311.425	4.834	30	40	DJEB	
O/N=C1/CCCCCCCCCC[C@H]1Sc1ncccn1	100965013	LUAVCSGMUDPARS-ATPAHOSSSA-N	307.463	4.682	30	40	DJEB	
CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc[nH]3)c2C#N)C1	409203450	XDSPYSXZONQINH-UORWWSPDSA-N	311.454	4.849	30	40	DJEB	
COc1ccc(/C=C/C(=O)Sc2cccc3cccnc23)cc1	3182084	PAYUUGPPGXPVET-FMIVXFBMSA-N	321.401	4.576	30	40	DJEB	
C=CC[n+]1c(-c2ccccc2)csc1Nc1ccc(C)cc1	352729	RVGWWYBXBYRHCU-UHFFFAOYSA-O	307.442	4.941	30	40	DJEB	
N#CCCSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2	95117565	JNJVHTRSFVEXFI-UHFFFAOYSA-N	319.433	4.505	30	40	DJEB	
CC(/N=N\c1ccc(O)cc1)=N\Nc1nc2ccccc2s1	96113523	HZBIAHWTYAPGNG-MNVAPZAZSA-N	311.370	4.531	30	40	DJEB	
C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(C2CCCCC2)cc1	4922614	KSGDMPNUKOVATP-XQNSMLJCSA-N	322.456	4.977	30	40	DJEB	
COc1cccc(/C=C2\CCC/C(=C\c3cccc(O)c3)C2=O)c1	7333416	FXIFYJPESBCALZ-JYFOCSDGSA-N	320.388	4.621	30	40	DJEB	
C=CCSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2	37866239	OGTJAOYZIVIVBY-UHFFFAOYSA-N	310.422	4.679	30	40	DJEB	
CCCCCCCC/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	100296660	STBNOHBRCCXRIK-WJDWOHSUSA-N	322.365	4.651	30	40	DJEB	
COc1ccc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1O	6410696	NQEMSIGKGLRQFR-VZUCSPMQSA-N	310.393	4.594	30	40	DJEB	
CS(=O)(=O)OCCCCCCCCCCC[C@H]1C=CCC1	6425045	SQNFGGNUBNRUQG-KRWDZBQOSA-N	316.507	4.830	30	40	DJEB	
O=C1/C(=C/c2ccc(Br)cc2)CCc2ccccc21	12604735	MWRVIWQRUAVGJE-SDNWHVSQSA-N	313.194	4.662	30	40	DJEB	
N#Cc1ccc(Oc2ccc(NC(=O)c3ccccc3)cc2)cc1	850555	XXNUVZPOZWKRIH-UHFFFAOYSA-N	314.344	4.603	30	40	DJEB	
Cc1ccc(/C=C/C(=N/Nc2ccccc2)[C@@H](C)CN(C)C)cc1	5759500	GOOGVBACIRYQFW-CNTQNIPESA-N	321.468	4.674	30	40	DJEB	
N#Cc1ccc(-c2ccc(OC(=O)c3ccccc3F)cc2)cc1	6372281	WGWVXBMYWOKJHI-UHFFFAOYSA-N	317.319	4.584	30	40	DJEB	
C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12	15219025	WCTDTSOGXGUCRV-WERVVEIQSA-N	310.437	4.677	30	40	DJEB	biogenic
CCc1ccc(C(=O)/C=C\Nc2ccc(Cl)cc2F)cc1	100662132	QHFDXVBBWJEILP-KTKRTIGZSA-N	303.764	4.850	30	40	DJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/NCc2ccc(F)cc2)C1	408564362	ZHJOPRYWUQYICM-MDJJKAFGSA-N	303.421	4.605	30	40	DJEB	
Cc1ccc(-n2nc(C)c(/C=N\Nc3ccccc3)c2C)c(C)c1	408997426	ONTRBQCPPKRJKN-BKUYFWCQSA-N	318.424	4.552	30	40	DJEB	
Fc1ccc(/C=N/c2ccc(N3CCCCC3)cc2)cc1F	3232418	OSMVCLSLFYCOEX-FYJGNVAPSA-N	300.352	4.706	30	40	DJEB	
C[C@H](/N=C/c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2	4154692	NRLHTUREWHBFOH-CLOZSRMNSA-N	312.413	4.619	30	40	DJEB	
C/C(Nc1ccccc1Cl)=C1/Sc2ccccc2C1=O	100094379	BSBIBAHTEUVWFD-YBEGLDIGSA-N	301.798	4.972	30	40	DJEB	
CC(C)(C)Nc1c(C#N)c(-c2ccccc2)c(C#N)n1C(C)(C)C	255188964	MVUFUCNGGJGRAG-UHFFFAOYSA-N	320.440	4.864	30	40	DJEB	
COc1ccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)cc1	90223	UYOZJBQBUZIITG-CIAFOILYSA-N	321.376	4.776	30	40	DJEB	
Cc1cccc(C)c1/N=C/c1cc(Br)ccc1O	484674	UJJPCHCFMVNJAI-RQZCQDPDSA-N	304.187	4.522	30	40	DJEB	
Cc1ccc(-c2nc3sc(C#N)c(N)c3c3c2CCCC3)cc1	1384155	SQUBDIXQWSHKMQ-UHFFFAOYSA-N	319.433	4.604	30	40	DJEB	
C/N=C(/Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1	5184619	NADQAYMPDNVCHO-UHFFFAOYSA-N	312.722	4.847	30	40	DJEB	
C=C(C)COc1cccc(C(=O)Nc2cc(Cl)ccc2C)c1	8570571	RIJZWFDMQGKTPB-UHFFFAOYSA-N	315.800	4.856	30	40	DJEB	
Cc1ccc(Cc2ccc(C#N)n2Cc2ccc(Cl)cc2)cc1	226029998	APRGQEQCYCWIEG-UHFFFAOYSA-N	320.823	4.961	30	40	DJEB	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C]1C3	1560407463	GAMAOXKXDPLFKM-ORFRNNEJSA-N	301.450	4.998	30	40	DJEB	
C=CCOc1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1	10338356	SPMVDWMNQBXVFN-UHFFFAOYSA-N	323.436	4.946	30	40	DJEB	
CCOC(=O)c1oc2ccc(/C=N\C(C)(C)C)c(Cl)c2c1C	100207890	QGCUPBBYOOPETN-OCKHKDLRSA-N	321.804	4.789	30	40	DJEB	
O=C(/C=C/Nc1cccc(F)c1)c1ccc(Cl)cc1Cl	107666179	MUBSXSJVOVVOIH-VOTSOKGWSA-N	310.155	4.941	30	40	DJEB	
COc1cccc(/C=N/c2ccc(F)cc2F)c1OC(C)C	409014611	XOERHQACSWTSMR-KEBDBYFISA-N	305.324	4.511	30	40	DJEB	
CC1(C)OB(Cc2cccc3cccc(Cl)c23)OC1(C)C	2362797588	NWSMSSZVEMDFNI-UHFFFAOYSA-N	302.610	4.667	30	40	DJEB	
Cc1ccccc1/N=C/c1c(C)nn(-c2ccccc2)c1Cl	501632	FIBKYMHNRBKGLU-UDWIEESQSA-N	309.800	4.893	30	40	DJEB	
Cc1ccc(C(=O)/C=C/Nc2cccc(Br)c2)cc1	536454	WYWGWUGNUILVDX-MDZDMXLPSA-N	316.198	4.566	30	40	DJEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(Cl)cc2F)c1	44844558	ILKMQPDLIWQAMP-BQYQJAHWSA-N	303.764	4.904	30	40	DJEB	
CCN(CCC#N)C(=O)Nc1ccc(SC(C)(C)C)cc1C	72309892	QSLOUNIRYCNMED-UHFFFAOYSA-N	319.474	4.653	30	40	DJEB	
C=CCc1cc(CNc2ccccc2)cc(OCC)c1OCC	409113320	HSGQFXOEAAXCIJ-UHFFFAOYSA-N	311.425	4.825	30	40	DJEB	
N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCC2	514033	RSVRIQQLGPSFCB-UHFFFAOYSA-N	318.401	4.514	30	40	DJEB	
C[C@H](C#N)Sc1ncnc2cc(-c3ccc(F)cc3)sc12	5040023	SBFYVHUBMKCOAN-SECBINFHSA-N	315.398	4.502	30	40	DJEB	
C=C(C)COc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1	8570670	TYGRNCZNTFFTLR-UHFFFAOYSA-N	319.763	4.686	30	40	DJEB	
N#C[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)N(c2ccccc2)O1	20523100	HENJGMNEKAITCH-BBRMVZONSA-N	319.191	4.769	30	40	DJEB	
N/C(=N\Cc1ccco1)SCc1ccc(-c2ccccc2)cc1	23324687	YXOBDQWUESKNKK-UHFFFAOYSA-N	322.433	4.695	30	40	DJEB	
CCCCCCCCSc1nnc(-c2ccccc2)c(O)n1	97957224	JPUPVDOEVSHIMV-UHFFFAOYSA-N	317.458	4.697	30	40	DJEB	
CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103525198	JPCSERNSJZWYPU-UHFFFAOYSA-N	312.122	4.890	30	40	DJEB	
O/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1F	409045012	XJLFZVWYESJHBU-CNHKJKLMSA-N	314.143	4.520	30	40	DJEB	
C=CCOc1ccc(CNc2ccccc2CC)cc1OCC	409112333	FXPQKLCMTQXQCS-UHFFFAOYSA-N	311.425	4.825	30	40	DJEB	
Cc1cc(OCCn2cc(C#N)c3ccccc32)ccc1Cl	555483	UAALSQOGLNYCTB-UHFFFAOYSA-N	310.784	4.554	30	40	DJEB	
C=CCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1OC	8277931	OIAHAZJJVIMRMF-UDWIEESQSA-N	315.800	4.972	30	40	DJEB	
Cc1ccccc1/N=C(/c1ccccc1)N(O)c1ccccc1	16931722	YESUADOSEGQLGS-MRCUWXFGSA-N	302.377	4.969	30	40	DJEB	
C(=N\Nc1ccccc1)\C(=N/Nc1ccccc1)c1ccccc1	100214724	PAOZABFHQVNJMH-VCIOACDOSA-N	314.392	4.601	30	40	DJEB	
Cc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(F)cc1F	6626239	PWZKNFGNUYZITB-SSDVNMTOSA-N	318.342	4.763	30	40	DJEB	
C=CCOc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1	14783739	QGIRVMUSERWUFL-UHFFFAOYSA-N	309.409	4.801	30	40	DJEB	
C/C=C/C(=O)Oc1ccccc1/C=C\C(=O)CCCCCC	17127572	BZHUPZHDWXVKBD-XSZMCCKISA-N	300.398	4.721	30	40	DJEB	
Cc1cc(/C=N/c2ccccc2)c(C)n1-c1ccc(N(C)C)cc1	408743029	YRULDQBWDLFRLO-PXLXIMEGSA-N	317.436	4.911	30	40	DJEB	
C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12	4428399	QLPXACPMYLBLST-BRRPRDELSA-N	316.485	4.515	30	40	DJEB	in-vitro
Cc1ccc(-n2ccc(/C=N/c3ccc(C(=O)O)cc3)c2)cc1C	6966760	CSNYWLKRSQZNCI-CIAFOILYSA-N	318.376	4.543	30	40	DJEB	
CCCCCCSCCS[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2	100945464	XIAWUTIWHMYGOY-KYIILVJFSA-N	301.521	4.662	30	40	DJEB	
C=C(C)Cn1c(-c2cccnc2Cl)nc2cc(C)c(C)cc21	1397551	ZBNMIARLOMZRNQ-UHFFFAOYSA-N	311.816	4.945	30	40	DJEB	
C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccccc1O	4575587	FCLODFOEQFUCEW-UDWIEESQSA-N	323.421	4.660	30	40	DJEB	
Fc1ccc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)cc1	6047087	GDIFFAREJVHMFA-DNTJNYDQSA-N	316.685	4.944	30	40	DJEB	
Cc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1C	6848422	ONKZZZRSPUDGEG-UHFFFAOYSA-N	316.404	4.552	30	40	DJEB	
CCc1c(C(=O)/C=C/c2cccc(C#N)c2)oc2ccccc12	12802305	FJHILYMPFPNNDZ-ZHACJKMWSA-N	301.345	4.763	30	40	DJEB	
N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1Cl	1389586	WEGVUNHWRSXXFF-UHFFFAOYSA-N	317.097	4.946	30	40	DJEB	
Cc1ccc(C)c(N/C(S)=N\c2cccc3cnccc23)c1	13686038	AOCKYQLUUHBRBA-UHFFFAOYSA-N	307.422	4.881	30	40	DJEB	
COc1ccc(/C(C)=N/OCc2ccc(Cl)cc2Cl)cc1	59512993	YIQUNFGAQLMTJD-YBFXNURJSA-N	324.207	4.943	30	40	DJEB	
Brc1ccc(-n2cccc2/C=N/c2ccco2)cc1	408856124	IKUNYVSROSVGRO-GZTJUZNOSA-N	315.170	4.583	30	40	DJEB	
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2120337	SFXPZLCQRZASKK-CKBUFISISA-N	316.485	4.515	30	40	DJEB	endogenous,in-man
CCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1OC	6964098	RKYQWCBHLWTCRP-YBFXNURJSA-N	303.789	4.806	30	40	DJEB	
N#Cc1ccc(SC(c2ccccc2)c2ccccc2)nc1	24746953	VDOXCINFDKUABB-UHFFFAOYSA-N	302.402	4.835	30	40	DJEB	
Cn1/c(=N\N=C2CCC(C(C)(C)C)CC2)sc2ccccc21	33367089	RLAGNYDUZKQXHU-ILNHHOCFSA-N	315.486	4.733	30	40	DJEB	
Cc1ccc(Nc2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)cc1	96346042	GQYGDIQXQWUMAL-IAGOWNOFSA-N	315.376	4.869	30	40	DJEB	
CCCCn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1	225888759	CJHCPZBFYQFCPL-UHFFFAOYSA-N	305.834	4.547	30	40	DJEB	
O/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1	409044307	BTNJTUCNEGNDLN-CNHKJKLMSA-N	314.143	4.520	30	40	DJEB	
Cc1ccc(OCCCn2c(C)c(C#N)c3ccccc32)cc1	5896374	QBYNJAHXYNXYSY-UHFFFAOYSA-N	304.393	4.599	30	40	DJEB	
CC1=Nc2ccccc2/C1=N\Nc1ccc(SC(F)F)cc1	12559807	KHXDFPLMCUFKOC-QNGOZBTKSA-N	317.364	4.924	30	40	DJEB	
Cc1ccc(/N=C\c2ccc(N3CCCCC3)cc2)c([N+](=O)[O-])c1	408858191	XMWKOQLQCAIGQJ-ZHZULCJRSA-N	323.396	4.644	30	40	DJEB	
CCN(CC)[C@H](C)C#CCC(c1ccccc1)c1ccccc1	2268300	DPQYEELCNOCHPD-LJQANCHMSA-N	305.465	4.942	30	40	DJEB	
CC(C)(C)c1ccc(C(=O)O/N=C/c2ccc(Cl)cc2)cc1	2534661	WTXUIPOQODBUBI-UDWIEESQSA-N	315.800	4.828	30	40	DJEB	
c1ccc(/N=C2/c3ccccc3-c3nc4ccccc4nc32)cc1	4416194	VLYZNASTXLEXHP-QOCHGBHMSA-N	307.356	4.779	30	40	DJEB	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1	5750080	SHTCIDSGIKUCLG-FNORWQNLSA-N	322.147	4.798	30	40	DJEB	
C=CCOc1cccc(CNc2ccc(Br)cc2)c1	6295878	GLUHJUCCRUNDRH-UHFFFAOYSA-N	318.214	4.626	30	40	DJEB	
Oc1ccc(/N=C\c2ccc(/C=N/c3ccc(O)cc3)cc2)cc1	18066656	WPKCAAZPBXYJCW-VOKWCDJLSA-N	316.360	4.599	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2F)cc1	51318926	RGNSGZSMCYDINJ-MDZDMXLPSA-N	319.763	4.686	30	40	DJEB	
FC(F)(F)C(F)(F)C(F)(F)CSCc1ccccc1	72265991	GZRYWICPWYMXLU-UHFFFAOYSA-N	306.246	4.753	30	40	DJEB	
Cc1ccc(-c2nc(C#N)c(Sc3ccc(F)cc3)o2)cc1	80344565	IRZHRAOIVCJHIP-UHFFFAOYSA-N	310.353	4.812	30	40	DJEB	
C=C1CCC=C(C)CC[C@@H]2[C@H](C(C)(C)O)CC[C@@]2(C)C[C@H]1O	1534685530	WBINYYYURGZSDP-MLYOOKFZSA-N	306.490	4.617	30	40	DJEB	
CC(C)=NNc1nc2ccc(-c3nc4ccccc4o3)cc2s1	40542365	PZMKUTIXEWSALH-UHFFFAOYSA-N	322.393	4.912	30	40	DJEB	
Cc1cc(N2CCCC2)ccc1/C=N/c1ccc([N+](=O)[O-])cc1C	408960294	KVERTBMZFZUQOG-DEDYPNTBSA-N	323.396	4.562	30	40	DJEB	
Cc1cc(Br)cc(/C=N/c2ccc(Cl)cc2)c1O	5540141	FEEQZJGUMGBEOB-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
CCOc1ccc(-n2c(C)cc(/C=N/c3ccco3)c2C)cc1	409186850	IPQDQYQHSXFQRW-DEDYPNTBSA-N	308.381	4.836	30	40	DJEB	
COc1ccccc1/C=N/N=C1c2ccccc2-c2ccccc21	1710134	DTPXFXDZNYDOOL-HYARGMPZSA-N	312.372	4.547	30	40	DJEB	
C=C(C)[C@H]1CC=C(C)/C(=N\NC(=S)Nc2ccc(C)cc2)C1	32109530	JADJHGIDYHYEFB-IENXAOORSA-N	313.470	4.570	30	40	DJEB	
Cc1ccc(-n2cc(C#N)c3c(C(F)(F)F)cc(C)nc32)cc1	72334179	AMEUPSROMUSARZ-UHFFFAOYSA-N	315.298	4.533	30	40	DJEB	
C=CC[Sn](Cl)(CCCC)CCCC	169743146	QQRDLIWKSDAFLZ-UHFFFAOYSA-M	309.469	4.957	30	40	DJEB	
C=CCSc1nc(NC(C)C)c2sc3ccccc3c2n1	4092630	BKMBREBUZNWGFQ-UHFFFAOYSA-N	315.467	4.943	30	40	DJEB	
C=C(C)c1cccc(C(C)(C)NC(=O)N(CCC)CC2CC2)c1	4653786	IQISJWHDTSUROM-UHFFFAOYSA-N	314.473	4.786	30	40	DJEB	
Cc1ccc(Nc2nnc(SCCCC#N)s2)cc1Cl	12861217	ZMPDPZBKFKHDPI-UHFFFAOYSA-N	324.862	4.639	30	40	DJEB	
C=CCSc1ccccc1NC(=O)/C=C/c1cccs1	15819303	IFTFILBTQKZNBP-MDZDMXLPSA-N	301.436	4.678	30	40	DJEB	
CN(C)CC(C)(C)C(/C=C/c1ccccc1)=N\Nc1ccccc1	16953427	CWXTUMLAPDPTRN-OHDNXCHDSA-N	321.468	4.756	30	40	DJEB	
CCCC[S@@+](CC)CC(=O)c1ccc(-c2ccccc2)cc1	17299240	CNEPNLSLOZYBEX-QFIPXVFZSA-N	313.486	4.975	30	40	DJEB	
Oc1cccc(/C=N/c2ccc(/C=N/c3ccccc3)cc2)c1O	600893859	GRADGAVRYLIUJB-JFMUQQRKSA-N	316.360	4.599	30	40	DJEB	
CCCCCCCCn1cnc2c([N+](=O)[O-])c(C)c(C)cc21	3133375	SKHZDYTZSZFLTD-UHFFFAOYSA-N	303.406	4.922	30	40	DJEB	
O=C(/C=C/c1ccc(Br)o1)c1ccc(Cl)cc1	4851385	MQYZDQLXDPHYNL-FNORWQNLSA-N	311.562	4.592	30	40	DJEB	
C[C@@H]1CC(C)(C)N2C(=O)/C(=N/c3ccc(F)cc3)c3cccc1c32	12406284	ZJCIZVDELWYNRR-GOLNUVQQSA-N	322.383	4.579	30	40	DJEB	
COc1cccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)c1	33636693	HUCWIBOMXQWNFS-CMDGGOBGSA-N	321.298	4.523	30	40	DJEB	
Oc1ccc(/N=C\c2ccc(/C=N\c3ccc(O)cc3)cc2)cc1	100443984	WPKCAAZPBXYJCW-JZTLMNBPSA-N	316.360	4.599	30	40	DJEB	
c1ccc(/N=N\C(=N\Nc2ccccn2)c2ccccc2)cc1	100669895	WYVPQXUKAWCQMU-KWHFNBEYSA-N	301.353	4.639	30	40	DJEB	
Cc1ccc(COc2c(Cl)cc(/C=N/O)cc2Cl)cc1	216848819	PKCIHRBHBXVXTO-QGMBQPNBSA-N	310.180	4.689	30	40	DJEB	
FC(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103531345	JSQOTUOXUHPDPI-OWOJBTEDSA-N	314.069	4.573	30	40	DJEB	
N#Cc1cn(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc12	226361457	IRMACLDVADNWCD-UHFFFAOYSA-N	315.159	4.508	30	40	DJEB	
COc1ccc2nc(/C=C/c3ccc(C#N)cc3)cc(Cl)c2c1	6865371	UQFKUXSSCYCMGJ-VOTSOKGWSA-N	320.779	4.939	30	40	DJEB	
CSC1=N/C(=N\c2ccccc2)C2(CCCCC2)N1C(C)C	13944049	VBHCVIGVVQZUOI-MNDPQUGUSA-N	315.486	4.863	30	40	DJEB	
COc1ccccc1/C(=N/c1ccccc1)N(O)c1ccccc1	16954923	SFXYZJAJGUXDGV-MRCUWXFGSA-N	318.376	4.669	30	40	DJEB	
COc1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)cc1OC	33502525	SHEJQKBIAGBFQL-WJDWOHSUSA-N	322.404	4.533	30	40	DJEB	
Cc1ccc(-c2cnc(SCC#N)n2-c2ccc(F)cc2)cc1	44087059	DEZSWRVAZNDOGP-UHFFFAOYSA-N	323.396	4.603	30	40	DJEB	
Clc1ccccc1/C=N/NC1=Nc2cccc3cccc1c23	6438445	GWWLAHNKGIJBJK-RGVLZGJSSA-N	305.768	4.509	30	40	DJEB	
C[C@H]1CC(C)(C)N2C(=O)/C(=N/c3ccc(F)cc3)c3cccc1c32	12406286	ZJCIZVDELWYNRR-PHTQZVSBSA-N	322.383	4.579	30	40	DJEB	
N#Cc1ccc(/C=C/C(=O)c2ccc3cccc4c3c2CC4)cc1	15544037	BJWRDAXDRLNUJB-MDWZMJQESA-N	309.368	4.706	30	40	DJEB	
Cc1nc(C(C)(C)C)sc1C(=O)/C=C/c1ccc(C#N)cc1	32915306	YKVMLCLKBXKJBX-MDZDMXLPSA-N	310.422	4.517	30	40	DJEB	
Cc1ccc(Cl)c(N/C=C2\C(=O)[C@]3(C)CC[C@@H]2C3(C)C)c1	100132546	HLXSUDISYCTUTM-BWCQXNQQSA-N	303.833	4.969	30	40	DJEB	
C=CCOc1ccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)cc1	4307312	IEDATTQOOQHZCI-AQTBWJFISA-N	318.372	4.541	30	40	DJEB	
Clc1ccc2c(N/N=C/CCc3ccccc3)ccnc2c1	4863726	QFTOBSUDXAOSMZ-SRZZPIQSSA-N	309.800	4.919	30	40	DJEB	
C/C(=N\O)c1ccc2cc(Br)c3ccccc3c2c1	12671515	MNNDVSWQIULTHP-VCHYOVAHSA-N	314.182	4.954	30	40	DJEB	in-vitro
O=C(/C=C/C=C/c1cccs1)c1ccc(Br)cc1	51330176	JMFYPPZCTSUDOV-NKZTZDQQSA-N	319.223	4.963	30	40	DJEB	
Brc1cccc(/C=N\C23CC4CC(CC(C4)C2)C3)c1	104282685	BAAWRWNWFZIBDZ-ODLFYWEKSA-N	318.258	4.837	30	40	DJEB	
C/C(=C\C(=O)c1ccc(C)o1)Nc1cccc(Br)c1	409360686	PJYHSNSJMGXHHF-CSKARUKUSA-N	320.186	4.549	30	40	DJEB	
O=C(c1ccccc1)[C@]1(c2ccccc2)O[C@H]1c1ccccc1	1589755	WLBCXDDYEIKDGB-SFTDATJTSA-N	300.357	4.536	30	40	DJEB	
Cc1ccsc1/C=N/Nc1ncc(C(F)(F)F)cc1Cl	6223484	BKJIAGNVDKWGHS-NGYBGAFCSA-N	319.739	4.570	30	40	DJEB	
Cc1ccc(/C=C/C(=O)c2cccc(Br)c2)s1	6924052	SVNVAUUVHGGCCE-BQYQJAHWSA-N	307.212	4.715	30	40	DJEB	
COc1cc(C)c(/C=N/c2ccc(F)c(Cl)c2)cc1OC	408548099	DJFCEPIVKFHZLI-DJKKODMXSA-N	307.752	4.555	30	40	DJEB	
Cc1c(Cl)cccc1/N=C/c1cccn1-c1ccc(O)cc1	409015580	CIIJTJLELRXYEP-UDWIEESQSA-N	310.784	4.895	30	40	DJEB	
Cc1ccc(Cl)c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1	575361548	QJFZYRCFBSUVPY-UHFFFAOYSA-N	322.607	4.664	30	40	DJEB	
Clc1ccc(/C=N/NCc2ccccc2Cl)c(Cl)c1	8811484	BOBYKSOMMXCEAZ-DJKKODMXSA-N	313.615	4.771	30	40	DJEB	
CCOc1cc(/C=C/C(=O)c2ccc(C)o2)cc(Cl)c1OC	13004379	DRZGIAQVQSWVBX-VOTSOKGWSA-N	320.772	4.545	30	40	DJEB	
C/C(=N/N=C(c1ccccc1)c1ccccc1)c1cccc(N)c1	35614918	QPHOHICWKOQPNG-KQWNVCNZSA-N	313.404	4.530	30	40	DJEB	
CCCCCCCC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	100296661	STBNOHBRCCXRIK-LFIBNONCSA-N	322.365	4.651	30	40	DJEB	
CN(C)c1ccc(/C=N/c2ccc3c(c2)ncn3C(C)(C)C)cc1	266682	AYYHUZUFRJFPKD-FYJGNVAPSA-N	320.440	4.608	30	40	DJEB	
O=C(/C=C\C=C/c1ccccc1)c1ccc(Br)cc1	31669915	WCJMWFPTUMNNOI-XEQVNJCQSA-N	313.194	4.901	30	40	DJEB	
N#Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1	575442473	ZMLFTLRSGITINZ-UHFFFAOYSA-N	305.177	4.856	30	40	DJEB	
C=C(C)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C	82782	YYTIQXIIGCOOHH-UHFFFAOYSA-N	306.361	4.723	30	40	DJEB	biogenic
COc1ccc2nc(/N=C(/O)c3cccc(Cl)c3)sc2c1	3216884	ZLYOVDODALAZMP-UHFFFAOYSA-N	318.785	4.595	30	40	DJEB	
CCN(CC)[C@@H](C)CC(C#N)(c1ccccc1)c1ccccc1	6384797	FMABBUZOXDQKFE-SFHVURJKSA-N	306.453	4.617	30	40	DJEB	
CCCCC[C@@H](C[N+](C)(C)C)C(=O)/C=C\c1ccc(Cl)cc1	16979245	UCPLHEGTSICXHV-IFCKCIONSA-N	322.900	4.825	30	40	DJEB	
COc1ccc(/C=N/OCc2c(Cl)cccc2Cl)cc1	24522683	QQMPBBKVBOBMMZ-GIJQJNRQSA-N	310.180	4.553	30	40	DJEB	
C/C(=N\N(c1ccccc1)c1ccccc1)c1ccc(O)cc1	25337009	HDRRMKZWEDGXQP-LTGZKZEYSA-N	302.377	4.955	30	40	DJEB	
C=C(C)COc1cccc(C(=O)Nc2ccccc2SC)c1	219782664	AHDODLQZPAHEQY-UHFFFAOYSA-N	313.422	4.616	30	40	DJEB	
C=CCOc1ccc(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1	223474348	RXHCHPSKMKKHOM-QGZVFWFLSA-N	323.436	4.668	30	40	DJEB	
C=CCOc1ccc(CNc2cccc(Cl)c2C)cc1OC	409109849	MRZGEMRNROGXTE-UHFFFAOYSA-N	317.816	4.834	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1	8073533	CNCNCMOBELWWQY-UHFFFAOYSA-N	303.361	4.657	30	40	DJEB	
COc1ccc(C(=O)/C=C\c2c(Cl)cccc2Cl)cc1	33376736	NSZMURCNUHIMRN-KTKRTIGZSA-N	307.176	4.898	30	40	DJEB	
O/N=C1/CCCCCCCCCC[C@@H]1Sc1ncccn1	100965015	LUAVCSGMUDPARS-NOMGLIDZSA-N	307.463	4.682	30	40	DJEB	
C#CCOc1c(Cl)cc(Cl)cc1CNc1cccc(C)c1	409115967	KEKAYCFTEPOZOW-UHFFFAOYSA-N	320.219	4.926	30	40	DJEB	
C#CCOc1ccc(Cl)cc1CNc1cccc(Cl)c1C	409117796	NDLFZVIUDBEQHC-UHFFFAOYSA-N	320.219	4.926	30	40	DJEB	
CCCCCCCCNC(=O)Nc1ccc2oc(C)nc2c1	409139096	MKPMGQZFOFOMEW-UHFFFAOYSA-N	303.406	4.618	30	40	DJEB	
N#Cc1ccsc1NC(=O)Nc1ccc(Cl)c(Cl)c1	6595015	WLQOPJSPXBPMHG-UHFFFAOYSA-N	312.181	4.571	30	40	DJEB	
CCCCCCCOc1c(N)cc(-c2ccc(C#N)cc2)cc1N	98048376	FRGHRIBEEPJUQR-UHFFFAOYSA-N	323.440	4.739	30	40	DJEB	
COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1O	409210262	FVIDGZUWYMABSV-QGMBQPNBSA-N	310.180	4.767	30	40	DJEB	
C=C1CCC=C(C)CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@@H]1O	1534685529	WBINYYYURGZSDP-FTEYMNFISA-N	306.490	4.617	30	40	DJEB	
C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(C)cc1	100495791	RVGWWYBXBYRHCU-VXPUYCOJSA-N	306.434	4.943	30	40	DJEB	
CCCCCc1c(N)cc(C#N)n1Cc1cccc2ccccc12	225857050	KLVNJNJKAVVGFE-UHFFFAOYSA-N	317.436	4.876	30	40	DJEB	
C=CCSc1nnc(-c2ccccc2)n1-c1cccc(C)c1	255928501	WTKLHGDIFUDZMP-UHFFFAOYSA-N	307.422	4.521	30	40	DJEB	
Cc1cc(/N=C/c2cc(C)n(-c3ccccn3)c2C)ccc1F	409229037	ISWJDIKSLPRLAB-WSDLNYQXSA-N	307.372	4.687	30	40	DJEB	
CC/C(=N\N=C(/CC)c1ccc(C)cc1O)c1ccc(C)cc1O	5414467	ACNPPCSXOFGIMG-KSTNYAOJSA-N	324.424	4.728	30	40	DJEB	
C#CCOc1cccc(CNc2ccc(Cl)c(Cl)c2)c1	6295435	BLMMNLIBWHQOIG-UHFFFAOYSA-N	306.192	4.618	30	40	DJEB	
COc1cccc(/N=C(\N)SCc2cccc3ccccc23)c1	7666348	IAQIVVAQOVBARI-UHFFFAOYSA-N	322.433	4.728	30	40	DJEB	
Fc1ccc(Cl)cc1/C=N\Nc1nc2ccccc2s1	16676180	CSGZKZCBTAIKJE-IUXPMGMMSA-N	305.765	4.535	30	40	DJEB	
CCN(CC)c1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)cc1	261166	OWSXPXKBLVYBAT-CPNJWEJPSA-N	311.385	4.500	30	40	DJEB	
N#C[C@H](Cc1ccc(F)cc1)c1nc(-c2ccccc2)cs1	509427	KYFSOCZHGCLVDY-HNNXBMFYSA-N	308.381	4.799	30	40	DJEB	
O/N=C1\CC/C=C/CC/C=C/CC[C@@H]1Sc1ccccn1	5338767	ODPYZSKKUGVOPB-OAVKQKOMSA-N	302.443	4.839	30	40	DJEB	
CCCCCCOc1ccccc1/C=N/Nc1nc(C)cs1	9426942	ARNNSAWNSZMVSP-LDADJPATSA-N	317.458	4.857	30	40	DJEB	
COc1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1	13136471	OMFMROYPCSSRPV-FYJGNVAPSA-N	302.333	4.577	30	40	DJEB	
COc1cccc2c(Nc3ccc(Cl)cc3)c(C#N)cnc12	16840741	JPLVYMGKNIYYAL-UHFFFAOYSA-N	309.756	4.512	30	40	DJEB	
Cc1ccc(-c2c(C#N)c(N)nc3sc4c(c23)CCCC4)cc1	20029636	CYGIDQUKOPHLBI-UHFFFAOYSA-N	319.433	4.604	30	40	DJEB	
C=CCn1c(-c2ccccc2)c(C)sc1=Nc1ccccc1	252677713	ZPAOTMNOBHPFJE-UHFFFAOYSA-N	306.434	4.943	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1C	13137534	SOAUOWIGMZGQDX-VQHVLOKHSA-N	315.210	4.962	30	40	DJEB	
O=C(O)c1ccc(Cl)c(/N=C/c2cccn2-c2ccccc2)c1	59249975	IPZYLKIULGXVAK-UDWIEESQSA-N	324.767	4.580	30	40	DJEB	
C=CCc1ccccc1OCc1cccc(Br)c1	95915501	ORCQKAGHPSYWBH-UHFFFAOYSA-N	303.199	4.757	30	40	DJEB	
CCCCCCCCCCCNC(=O)c1ccc2c(c1)OCO2	97941825	ZGIFVHVARXGKAP-UHFFFAOYSA-N	319.445	4.676	30	40	DJEB	
CN(C)c1ccc(/C=N/CC23CCC4C[C@H](C[C@@H](C4)C2)C3)cc1	100483600	NBIIJBIUHGBQDM-YFKBUORJSA-N	310.485	4.778	30	40	DJEB	
O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1c2ccccc2C=Cc2ccccc21	100971148	MJUOBRCUBSEVGO-IHRLPCMZSA-N	316.404	4.937	30	40	DJEB	
CC[C@H]1CCc2c(sc(NC(=O)c3ccc(C)cc3)c2C#N)C1	483104	DQTWKFSJEBTFEB-ZDUSSCGKSA-N	324.449	4.695	30	40	DJEB	
COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1O	8277743	MJEISRMMBVHEFN-QGMBQPNBSA-N	310.180	4.767	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N/CC23CC4C[C@@H](CC[C@H](C4)C2)C3)cc1	100929152	IFUVBISNUDEFNV-RCWFRIAOSA-N	312.413	4.620	30	40	DJEB	
O=C1C(c2ccccc2)=C(NCc2cccs2)c2ccccc21	2561961	QDSNDQNTIBMABP-UHFFFAOYSA-N	317.413	4.603	30	40	DJEB	
C[C@H](O)c1cccc(N/C=C/C(=O)c2cccc3ccccc23)c1	409181436	ACWMDRYEVJRPLS-LHNRBYRGSA-N	317.388	4.702	30	40	DJEB	
CCCCCCCCCC(=O)Nc1cccc(C(=O)OCC)c1	8452407	RFRKIIMVFKYEHX-UHFFFAOYSA-N	319.445	4.943	30	40	DJEB	
CCN(CCC#N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1	254924727	ZSPPPAFDNHYXNW-UHFFFAOYSA-N	323.356	4.750	30	40	DJEB	
Cc1cc(/C=N/c2ccc(O)cc2)c(C)n1-c1ccc(F)cc1	1091605	APIYAGULEQFZPO-CIAFOILYSA-N	308.356	4.689	30	40	DJEB	
COc1ccc2c(c1)CC/C(=C\c1ccc(SC)cc1)C2=O	4826049	FZWRMMQQVNYXKE-RVDMUPIBSA-N	310.418	4.630	30	40	DJEB	
CCCCOc1ccc(/C=N/Nc2ccc(F)cc2F)cc1	4920195	QTXFTPBJWHGBDU-UDWIEESQSA-N	304.340	4.590	30	40	DJEB	
[O-]/[N+](=C\c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	5016457	XNDONNGBMOHDAG-IUXPMGMMSA-N	300.572	4.908	30	40	DJEB	
OC1=N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc(F)cc1	6926217	YTJOBEVUYRFKIQ-ZROIWOOFSA-N	316.332	4.697	30	40	DJEB	
COc1ccc(Cl)cc1CSc1nc(C)cc(C)c1C#N	7187957	ODDLDESPPVHLBX-UHFFFAOYSA-N	318.829	4.524	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1F	7336024	HHCIENNLDCZNNG-XBXARRHUSA-N	324.273	4.749	30	40	DJEB	
CCOc1cccc(/C=N/NCc2c(Cl)cccc2Cl)c1	9196604	JCOWNHIGIFEMNS-VXLYETTFSA-N	323.223	4.516	30	40	DJEB	
CC(C)(C)c1cc(-c2c(Cl)cccc2Cl)c(C#N)c(N)n1	20389353	TXYGFHNKSVQUMH-UHFFFAOYSA-N	320.223	4.807	30	40	DJEB	
O=C1/C(=C2\C(=O)c3cccc4cccc2c34)Sc2ccccc21	68568892	UFLQLEHQELUPJU-LVZFUZTISA-N	314.365	4.736	30	40	DJEB	
Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1	68950	CPZLBYAFBYFGJB-UHFFFAOYSA-N	320.779	4.542	30	40	DJEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@]21CC	968319	RPLCPCMSCLEKRS-IBJQYKMBSA-N	310.481	4.870	30	40	DJEB	biogenic
COc1ccccc1/C=C/C(=O)c1c(OC)ccc2ccccc12	4154868	LPEOVUNAEWTNRX-ACCUITESSA-N	318.372	4.753	30	40	DJEB	
O=C(/C=C/c1ccc(-c2ccc(F)cc2)s1)c1cccnc1	12983769	UQVRKZLZACJKFO-VQHVLOKHSA-N	309.365	4.845	30	40	DJEB	
C[C@]12CC/C(=N\O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	299817248	OZDYENBGCZIXOP-ZYWZIWGGSA-N	319.489	4.610	30	40	DJEB	in-vitro
Cc1c(/N=C/c2ccccc2O)cc2c(c1N)C(C)(C)CC2(C)C	159255	RDULWXCBBSHYJV-FOKLQQMPSA-N	322.452	4.992	30	40	DJEB	
CC(C)(C)c1ccc(C(=O)Nc2ccc(C#N)c(Cl)c2)cc1	4506312	JBDYLDJYGJSKGV-UHFFFAOYSA-N	312.800	4.761	30	40	DJEB	
N#Cc1ccc(/C=C/c2nc(-c3ccc(F)cc3)cs2)cc1	6509144	FUGQNAXNWUTWFD-BJMVGYQFSA-N	306.365	4.991	30	40	DJEB	
C=C(CCCCCCOc1ccc(Cl)cc1)C(=O)OCC	6655339	AWSKXSWREKTACL-UHFFFAOYSA-N	310.821	4.789	30	40	DJEB	in-vitro
CC(C)n1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21	17837573	GIEHQQCIUHIOJW-CIAFOILYSA-N	302.381	4.849	30	40	DJEB	
Cc1cc(/N=C/c2cc(Br)ccc2O)ccc1Cl	44835904	AMOHMGLPCDBJEY-CAOOACKPSA-N	324.605	4.867	30	40	DJEB	
COc1ccc(/N=C/c2ccc(-c3ccc(OC)cc3)o2)cc1	272127	UNSNCYPINOPKCV-DEDYPNTBSA-N	307.349	4.714	30	40	DJEB	
Cc1cc(C)cc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1	4932948	LFOLZPCLVULVEJ-UHFFFAOYSA-N	316.404	4.552	30	40	DJEB	
Cc1oc(C#N)cc1C(=O)N(C1CCCC1)[C@H](C)c1ccccc1	591857622	IQZOJYCTRMLSPM-CQSZACIVSA-N	322.408	4.606	30	40	DJEB	
Fc1ccc(CO/N=C/C2=C(Cl)c3ccccc3CC2)cc1	4091920	FRQLUQOXNGOXFP-SRZZPIQSSA-N	315.775	4.924	30	40	DJEB	
Cc1ccc(Cl)c(N/C=C2\C(=O)[C@@]3(C)CC[C@H]2C3(C)C)c1	100713744	HLXSUDISYCTUTM-SZHSMQGVSA-N	303.833	4.969	30	40	DJEB	
COc1ccc(C/N=C\c2cc(C)n(-c3ccccc3)c2C)cc1	408773644	WECUWGBDCSLOES-JCMHNJIXSA-N	318.420	4.722	30	40	DJEB	
O=C1CCC/C1=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	409177853	IDVIXIUDPGKINV-FPLPWBNLSA-N	323.236	4.773	30	40	DJEB	
C=CCc1ccccc1OCc1nc2ccccc2n1C(C)C	6753149	WJROVRFLRZTLBS-UHFFFAOYSA-N	306.409	4.925	30	40	DJEB	
C=CCSc1ccccc1C(=O)N[C@@H]1CCCc2ccccc21	219814799	KKUGYWDJHJKURV-GOSISDBHSA-N	323.461	4.772	30	40	DJEB	
C[N+]1(CC#CCC(c2ccccc2)c2ccccc2)CCCCC1	1833155	IDMQVKLQFOFUAL-UHFFFAOYSA-N	318.484	4.843	30	40	DJEB	
O=C(/C=C/c1c(-c2ccccc2)cc2ccccn12)C(F)(F)F	3200897	IFRLXPPXPFBWMP-MDZDMXLPSA-N	315.294	4.751	30	40	DJEB	
Cc1ccc(-n2c(C)cc(/C=N/c3cccc(O)c3)c2C)cc1	197833322	PSDQXAMOHSWLSZ-FYJGNVAPSA-N	304.393	4.859	30	40	DJEB	
Clc1ccc(-n2cccc2/C=N\OCc2ccccc2)cc1	408847073	OYHAENRHJQEEQJ-MOSHPQCFSA-N	310.784	4.681	30	40	DJEB	
CCOc1cc2c(cc1/C=N/c1ccc(C)c(Cl)c1)OCO2	409100060	PNBUPYZHXDLJEO-DJKKODMXSA-N	317.772	4.526	30	40	DJEB	
Clc1cccc(/N=C/c2ccc(OC3CSC3)cc2)c1	267911	OZZZFGMWECFSKT-GIJQJNRQSA-N	303.814	4.585	30	40	DJEB	
C=CCOc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1	14783725	RMUHZSPMIJRRAK-UHFFFAOYSA-N	322.191	4.811	30	40	DJEB	
CC(=O)[C@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C	256437642	JWAHBTQSSMYISL-WOZUAGRISA-N	312.453	4.788	30	40	DJEB	
COc1ccc([C@@H]2C[C@H]2/C(C)=N/OCc2ccc(F)cc2)cc1	5382283	JCSDVJPIZDVUDG-GCOJUMRASA-N	313.372	4.531	30	40	DJEB	
CC(C)(C)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	5383704	WEINVENHTMWFEA-LLVKDONJSA-N	318.486	4.755	30	40	DJEB	
O/N=C/c1c(OCc2ccccc2Cl)ccc2ccccc12	11962384	XHCHDAZESLTIEV-RGVLZGJSSA-N	311.768	4.880	30	40	DJEB	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CCOC1=O	49112458	HVTQZHAAIRBKHO-YSLAMIOMSA-N	300.442	4.825	30	40	DJEB	biogenic,in-vitro
CCCCCC[C@](C)(O)C#Cc1ccc(OC(C)(C)C)cc1	95631452	SPWUZHLZBZUGPT-FQEVSTJZSA-N	302.458	4.937	30	40	DJEB	
CCOC(=O)c1c(C)oc2ccc(/C=N/C(C)(C)C)c(Cl)c12	1022376	XYVRPQZLRZHBRW-DJKKODMXSA-N	321.804	4.789	30	40	DJEB	
CCCOc1ccc(/C=N/Nc2ccc(C)c(Cl)c2)c(O)c1	5417618	IHNROJALUDSDNZ-YBFXNURJSA-N	318.804	4.589	30	40	DJEB	
O/N=C1\C[C@H](c2ccccc2)Oc2c(Cl)cc(Cl)cc21	6061970	UEXCNFZLBCZQAR-QFGUUYLXSA-N	308.164	4.696	30	40	DJEB	
CC(C)S/C(=N\C#N)S/C=C/C(=O)c1ccc(Cl)cc1	19117916	VUYIVFNXSLWMCB-VXZZUFBUSA-N	324.858	4.748	30	40	DJEB	
C#CCOc1c(Cl)cc(CNc2cccc(C)c2)cc1Cl	409114997	JJXUHTWERIBCHP-UHFFFAOYSA-N	320.219	4.926	30	40	DJEB	
COc1ccc(C(=O)/C=C/Sc2ccc(Cl)cc2)cc1	174233	ZBRAQJJCJACPGG-ZHACJKMWSA-N	304.798	4.837	30	40	DJEB	
Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(C)c1	557943	TXWDZOLSHSQHLT-LBPRGKRZSA-N	324.449	4.614	30	40	DJEB	
Cc1ccc(Cl)cc1N/C=C1/C(=O)[C@@]2(C)CC[C@@H]1C2(C)C	2570737	VMAPGIMVGQGDAF-GZGXJJEUSA-N	303.833	4.969	30	40	DJEB	
Oc1ccc(/C=N/Nc2nc3ccccc3s2)c2ccccc12	5445427	IPFFAUPIWXDYRI-YBFXNURJSA-N	319.389	4.601	30	40	DJEB	
Fc1cccc2c1SCC/C2=N/Nc1ccc2ccccc2n1	70040625	DJHQFDBIPQZFOQ-PGMHBOJBSA-N	323.396	4.686	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2ccc(C)c(Br)c2)cc1	408691623	IYHNLPMHQLOSPY-JXMROGBWSA-N	315.210	4.962	30	40	DJEB	
Cc1cccc(C(=O)/C=C\Nc2ccc(OC(F)(F)F)cc2)c1	6276207	JKZZPYMEAVLYSL-KTKRTIGZSA-N	321.298	4.702	30	40	DJEB	
COc1ccc(/C=C2/CCc3c([nH]c4ccc(C)cc34)C2=O)cc1	27579428	HVCPEZAJLIPRNE-QINSGFPZSA-N	317.388	4.697	30	40	DJEB	
Cc1cc(C(=O)/C=C/c2ccccc2)ccc1Br	83192848	QYZPABZKPAPEHB-JXMROGBWSA-N	301.183	4.654	30	40	DJEB	
N#CC(Cc1ccccc1F)(c1ccccc1)c1ccccc1	3337985	BNQNDSFVQMDUPL-UHFFFAOYSA-N	301.364	4.878	30	40	DJEB	
CCCCCCCCNC(=S)Nc1ccc(F)c(F)c1	59608805	TVPBZUOENOXYJU-UHFFFAOYSA-N	300.418	4.612	30	40	DJEB	
Cc1ccc(/C(=C\C(=O)C(F)(F)F)Nc2ccccc2)cc1	102417239	NHDJOBCUZRUFTO-RVDMUPIBSA-N	305.299	4.579	30	40	DJEB	
CCSc1nc(-c2ccc(C)cc2)c2c(c1C#N)CCCC2	521537	UBECHRIBOWCCQO-UHFFFAOYSA-N	308.450	4.920	30	40	DJEB	
N#CC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1	1683299	LTLGIUYCSNPEMF-UHFFFAOYSA-N	318.464	4.762	30	40	DJEB	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](S)CC[C@@]43C)[C@@H]1CCC2=O	4522232	CMEUHNLSLLIOEE-USOAJAOKSA-N	304.499	4.817	30	40	DJEB	
C/C(=N/Oc1ncc(C(F)(F)F)cc1Cl)c1ccccc1	5183883	OQQSJWJZQZKKSY-UKWGHVSLSA-N	314.694	4.557	30	40	DJEB	
N#Cc1ccc(-c2ccccc2)nc1SC(=O)C1CCCCC1	6393156	RNCGTHIWACOUEX-UHFFFAOYSA-N	322.433	4.819	30	40	DJEB	
O=C(/C=C/c1ccccc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1	13135433	SSINJZODGDONSB-CMDGGOBGSA-N	321.254	4.510	30	40	DJEB	
C=CC[n+]1c(Nc2cccc(O)c2)sc(C)c1-c1ccccc1	26570165	VIBBXKBXPKHQQI-UHFFFAOYSA-O	323.441	4.646	30	40	DJEB	
N#Cc1ccccc1CSc1ccc(Br)cc1	37374532	CBWVTHHBOXTFLP-UHFFFAOYSA-N	304.212	4.613	30	40	DJEB	
O=[N+]([O-])c1cc(/N=C/c2ccc(Cl)s2)ccc1Cl	408965932	KGLGGPRRXORJBP-MKMNVTDBSA-N	301.154	4.714	30	40	DJEB	
C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc(C(C)(C)C)cc1	5505520	PLCRXHWEBVSHTR-CPNJWEJPSA-N	311.385	4.728	30	40	DJEB	
C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(C)cc1	5651992	HWYHZMXDTHWATJ-UHFFFAOYSA-N	310.393	4.514	30	40	DJEB	
O/N=C(/c1ccc(F)cc1)[C@@H]1C[C@H]1c1c(F)cccc1Cl	5670419	JCXMNOYJSMDBBD-XLYAEEFZSA-N	307.727	4.600	30	40	DJEB	
C=CCn1cc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccccc21	84670732	UJYJWYSRIYLHTR-LPHOPBHVSA-N	322.452	4.622	30	40	DJEB	
C=CCn1c(-c2ccccc2)csc1=Nc1ccccc1C	252669618	ICLPKQVEHJPZRP-UHFFFAOYSA-N	306.434	4.943	30	40	DJEB	
CC(=O)Nc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	46459	NDHWKVVGMBLOGM-GIJQJNRQSA-N	307.180	4.702	30	40	DJEB	
CC(C)(C)CC(C)(C)NCC#CCNC(C)(C)CC(C)(C)C	1693502	DRNSGHHXKCOBNE-UHFFFAOYSA-N	308.554	4.599	30	40	DJEB	
CC(C)(C)c1ccc(N/C(S)=N\Cc2cccs2)cc1	13479241	PMYNSLQJVYZORD-UHFFFAOYSA-N	304.484	4.944	30	40	DJEB	
CCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CO	49867248	BADVLZPPYIABDS-OALUTQOASA-N	316.526	4.572	30	40	DJEB	endogenous,in-man
Cc1c(O)ccc2c1O/C(=C\c1cc(Cl)cc(Cl)c1)C2=O	72238408	RFAJNPXOUMVVDT-NSIKDUERSA-N	321.159	4.624	30	40	DJEB	
O=C(/C=C/c1ccccc1)C[C@@H](c1ccccc1)N1CCCCC1	1683579	GMHXCYBKRIQGOF-FRFYRWIFSA-N	319.448	4.886	30	40	DJEB	
O=C(c1ccc(F)cc1)c1ccc(C#Cc2ccc(F)cc2)cc1	4769974	PYJROGCYZUAOTO-UHFFFAOYSA-N	318.322	4.596	30	40	DJEB	
N#Cc1cccc(NC(=S)Nc2ccc(Cl)cc2Cl)c1	6276524	KAHPWMOTQXIYQR-UHFFFAOYSA-N	322.220	4.674	30	40	DJEB	
CCc1cccc2c(C#N)cn(CCCOc3ccccc3)c12	6945251	SRQNRHIGJQRDFB-UHFFFAOYSA-N	304.393	4.544	30	40	DJEB	
C/C=C1/C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	257593753	WDXRGPWQVHZTQJ-YGKKRTQVSA-N	312.453	4.644	30	40	DJEB	biogenic,in-vitro
CCCCOc1ccc(N/C(N)=N/c2ccc(Cl)cc2)cc1	5421922	RFYALWRZJIRDDV-UHFFFAOYSA-N	317.820	4.577	30	40	DJEB	
C=CCOc1c(Cl)cc(CNc2ccc(F)cc2)cc1OC	8111072	FULGFNDNPYHXGN-UHFFFAOYSA-N	321.779	4.665	30	40	DJEB	
Cc1ccc(/N=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(O)c1	16291072	ZYQYTZAULAVREW-ODLFYWEKSA-N	322.320	4.619	30	40	DJEB	
C=CCn1cc(C(=O)N2CCC[C@@H]3CCCC[C@H]32)c2ccccc21	84670738	UJYJWYSRIYLHTR-QFBILLFUSA-N	322.452	4.622	30	40	DJEB	
CCCCCCCc1nc(C#N)c(NCc2ccc(C)cc2)o1	101411459	JJBSRKOANIXOCA-UHFFFAOYSA-N	311.429	4.980	30	40	DJEB	
N#Cc1ccccc1CN1CCC[C@H]1c1nc2ccccc2s1	58170497	YXEHVWAKYKWSLA-KRWDZBQOSA-N	319.433	4.505	30	40	DJEB	
O/N=C(/c1ccccc1)c1ccc2c(Cl)ccc3c2c1CC3	104128325	ZJPGOPIPZUIRGU-VZCXRCSSSA-N	307.780	4.818	30	40	DJEB	
C=CCSc1nnc(-c2ccc(Cl)cc2)n1CC(C)C	409104049	CZEPMCPGOVOVNE-UHFFFAOYSA-N	307.850	4.533	30	40	DJEB	
C=C(Br)CCCc1cccc(Br)c1	952958835	ZVEGQABEOWRHAJ-UHFFFAOYSA-N	304.025	4.680	30	40	DJEB	
Fc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1F	4868426	SGHHBLUJZWJGSS-ZVBGSRNCSA-N	317.726	4.612	30	40	DJEB	
O=C1C(=C2SCCS2)CC/C1=C/c1ccc(Cl)cc1	33312402	HGAWOJUPFOXNAN-LUAWRHEFSA-N	308.855	4.778	30	40	DJEB	
Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)c1	483835	BOPCIYXKJLISFC-UHFFFAOYSA-N	324.449	4.840	30	40	DJEB	
CC1=C(/C=C/C(C)=C/C=C\C(C)=C/C(=O)O)C(C)(C)CCC1=O	5766354	GGCUJPCCTQNTJF-PZDNLKTBSA-N	314.425	4.782	30	40	DJEB	
Cc1ccc(OCC/N=C/c2cc(Cl)cc(Cl)c2O)cc1	97931229	ZGGAQWYVVHXCKD-VXLYETTFSA-N	324.207	4.505	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2cc3ccccc3nc2Cl)cc1	4128576	SQPORVMFTACCPO-DHZHZOJOSA-N	323.779	4.793	30	40	DJEB	
O=C(/C=C/Nc1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12	4817377	GMKYXFTYVULXHZ-OUKQBFOZSA-N	318.332	4.557	30	40	DJEB	
C[C@@H](C#N)Sc1ncnc2cc(-c3ccc(F)cc3)sc12	5040022	SBFYVHUBMKCOAN-VIFPVBQESA-N	315.398	4.502	30	40	DJEB	
CC(=O)/C(=C\Nc1ccc(C(F)(F)F)cc1)c1ccccc1	100068191	FPKCBRFHXRLWIW-LFIBNONCSA-N	305.299	4.747	30	40	DJEB	
CCCCCCCCC(=O)c1c(C)nn(-c2ccccc2)c1O	102996862	NSUPBZSAQVCVRJ-UHFFFAOYSA-N	314.429	4.820	30	40	DJEB	
COc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2Cl)c1	409180448	SXQLFSMSITYZTR-BQYQJAHWSA-N	322.191	4.811	30	40	DJEB	
CC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C](O)[C@@]4(C)CC[C@@H]3[C@@]12C	1560408839	UAQGKTMMKDZBIV-SWEGMTMGSA-N	301.450	4.669	30	40	DJEB	
Cc1sc(NC(=O)Cc2cccc3ccccc23)c(C#N)c1C	5144854	HXYBQAMUTJOSQY-UHFFFAOYSA-N	320.417	4.571	30	40	DJEB	
CC(C)Oc1ccc(/C=C/C(O)=N\c2noc3ccccc23)cc1	9667595	KXYFXSBHZHVNSF-FMIVXFBMSA-N	322.364	4.916	30	40	DJEB	
CCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC	8452134	NIDNZCSDTDRNAZ-UHFFFAOYSA-N	319.445	4.943	30	40	DJEB	
C/C(=C\C(=O)c1cccnc1)Nc1cc(Cl)cc(Cl)c1	32100684	KGZHLCOIOQLCQT-BJMVGYQFSA-N	307.180	4.587	30	40	DJEB	
N#Cc1nc(CCC2CCCCC2)oc1NCc1ccccc1	96346358	KCHCRMADQDNFIJ-UHFFFAOYSA-N	309.413	4.671	30	40	DJEB	
Cc1cccc(-n2c(C)cc(/C=N/Nc3ccccc3)c2C)c1	408763737	UOHMYXQVXQGVRX-KGENOOAVSA-N	303.409	4.849	30	40	DJEB	
Cc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1-c1ccccc1	35342893	AGGDACAVSCHXPO-UHFFFAOYSA-N	319.795	4.831	30	40	DJEB	
Cc1cc(/C=N\OCc2ccccc2)c(C)n1-c1ccccc1	214407445	DAUKRFRFHITFFJ-STZFKDTASA-N	304.393	4.645	30	40	DJEB	
C/C(=N\Nc1nc(C)c(C)s1)c1ccc(Cl)c(Cl)c1	409051922	DIBIKXIGRKHTTR-CAOOACKPSA-N	314.241	4.903	30	40	DJEB	
Cc1cc(/C=N\c2ccc(Cl)cc2)c(C)n1-c1ccccn1	409242078	UJYBDKDWRFNPDP-MTJSOVHGSA-N	309.800	4.893	30	40	DJEB	
Oc1cccc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)c1	4920903	JHPQREIQVNLGOR-UFWORHAWSA-N	314.694	4.510	30	40	DJEB	
CCCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21	13118962	SPSHMSUVPRAWBV-FYJGNVAPSA-N	302.381	4.678	30	40	DJEB	
C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C\CO	35458735	DOYKMKZYLAAOGH-OPAWTFRDSA-N	320.473	4.569	30	40	DJEB	biogenic,in-vitro
C=CCSc1ncc(-c2ccc(OC)cc2)n1-c1ccccc1	44085325	ZCYQQRLLDGWULC-UHFFFAOYSA-N	322.433	4.826	30	40	DJEB	
O/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1	216848998	MCZCYOCNDURMCQ-CNHKJKLMSA-N	314.143	4.520	30	40	DJEB	
Oc1ccc2ccccc2c1C=Nc1nc2c(O)cccc2s1	254736028	DTEBBJIEEYVVNJ-UHFFFAOYSA-N	320.373	4.611	30	40	DJEB	
CC(=O)O[C@]12CC(C)(C)C[C@@](C)(CC3=C1C(=O)CC(C)(C)C3)C2	345271	HFWRIABUPQZTEU-UXHICEINSA-N	318.457	4.594	30	40	DJEB	
C=CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21	4747297	HIWBWMCUORARDF-UHFFFAOYSA-N	315.440	4.550	30	40	DJEB	
Cc1cccc(C)c1NC(=S)N/N=C1\C[C@@H](C)CC(C)(C)C1	5692950	NXNPCUSZAZQUBR-FTRNENOISA-N	317.502	4.792	30	40	DJEB	
C=CCSc1nc(Cl)c2sc3nc(C)cc(C)c3c2n1	5697950	LYWFWMISFURKPJ-UHFFFAOYSA-N	321.858	4.788	30	40	DJEB	
CC(=O)/C=C\C=C\C=C/N=C(c1ccccc1)c1ccccc1	17108395	QHNLIUNQSNZTOE-WHHQPIDYSA-N	301.389	4.739	30	40	DJEB	
Cc1nnc(Oc2ccc(Oc3ccccc3)cc2)c(C#N)c1C	24052773	HDDYTWSGMSXUIV-UHFFFAOYSA-N	317.348	4.550	30	40	DJEB	
CCc1cccc(C)c1N/C(C)=C/C(=O)c1ccc(OC)cc1	32100344	YFVJOLGDMMDFNC-FYWRMAATSA-N	309.409	4.765	30	40	DJEB	
CCn1c(C)cc(/C=N/c2ccc(Br)cc2)c1C	409067820	QBJSXDQGUOUSPR-LICLKQGHSA-N	305.219	4.638	30	40	DJEB	
N#Cc1c(NC(=O)/C=C/c2ccccc2)sc2c1CCCCC2	503744	WMKGKHORUHLHAY-VAWYXSNFSA-N	322.433	4.541	30	40	DJEB	
CCN(CC)CC#CC[C@H](c1ccccc1)c1ccccc1C	6432575	OIZMOPVZTUGFFV-JOCHJYFZSA-N	305.465	4.862	30	40	DJEB	
CCCCCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2	20827778	NRNDNWOPHGLOEO-UHFFFAOYSA-N	309.413	4.694	30	40	DJEB	
C=C(C)C[C@H]1Cc2c(Br)cccc2[C@@H](CC(=C)C)N1	21486989	GAPYTIFLTNNPAB-SUMWQHHRSA-N	320.274	4.937	30	40	DJEB	
C[C@H](N[C@H](C#N)CC12CC3CC(CC(C3)C1)C2)c1ccccc1	73332332	ZFTNCQDAADYNFW-UJFHANGKSA-N	308.469	4.836	30	40	DJEB	
CCOc1ccccc1/C=N/c1ccc(OC(F)(F)F)cc1	3264715	NQPFRVMUMGTBKD-RGVLZGJSSA-N	309.287	4.735	30	40	DJEB	
N#Cc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1	6224283	LKMPQVFLGYDGPS-CMDGGOBGSA-N	302.160	4.761	30	40	DJEB	
CCOc1ccc(Cl)cc1/C=N\c1cc(Cl)ccc1O	103731550	AKYWLMRZRFIJGJ-NVMNQCDNSA-N	310.180	4.848	30	40	DJEB	
Cc1cc(/C=N/c2ccc(C(=O)O)cc2)c(C)n1-c1ccccc1	408738352	KGCVZFFKWBCBEB-FYJGNVAPSA-N	318.376	4.543	30	40	DJEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc(-c3ccccc3)cc2)c1O	409097152	LQBHUTNWAIIDCA-DEDYPNTBSA-N	318.332	4.718	30	40	DJEB	
N#Cc1ccsc1NC(=O)c1ccc(Oc2ccccc2)cc1	2692898	MCJAXBZXFDEACY-UHFFFAOYSA-N	320.373	4.664	30	40	DJEB	
CC(=O)C(=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(C)=O	3066873	KPDSVYQWGSYLAU-UHFFFAOYSA-N	323.175	4.815	30	40	DJEB	
CC(C)c1ccc(/C=N/Nc2nc3ccccc3nc2Cl)cc1	32647124	MPVIZMZCHPSSHV-RGVLZGJSSA-N	324.815	4.853	30	40	DJEB	
CCCCCCCc1ccc(/C=C2\SC(=O)NC2=O)cc1	95686752	VJHWRTCJCQPZEW-QINSGFPZSA-N	303.427	4.523	30	40	DJEB	
Cc1cc(N2CCOCC2)ccc1/C=N/c1ccc(C(C)C)cc1	409104611	KAWGKSRJKWSZAC-PXLXIMEGSA-N	322.452	4.706	30	40	DJEB	
CC(C)(C)c1ccc(C(=O)C[N+]2(C)CCCc3ccccc32)cc1	1664854	LWPKOBFFJUWDOV-UHFFFAOYSA-N	322.472	4.750	30	40	DJEB	
Cc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(F)cc1	6545711	ONBJNGCCKHAORE-CIAFOILYSA-N	300.352	4.624	30	40	DJEB	
COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1	71977062	HNVIAQXQDHDRJN-RUDMXATFSA-N	307.176	4.898	30	40	DJEB	
C=CCc1ccc(O[C@H](C)c2nc3ccc(C)cc3[nH]2)c(OC)c1	76555535	OHQLJIZJEQVJCU-CQSZACIVSA-N	322.408	4.748	30	40	DJEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2cccc([N+](=O)[O-])c2)C1	408563573	OHKXSQQIAUYWDU-XTZCOPOCSA-N	316.401	4.696	30	40	DJEB	
Cc1ccc(/N=C/c2c[nH]c3ccccc23)cc1Br	297515	IIKPCAKJVVZWFD-GIJQJNRQSA-N	313.198	4.989	30	40	DJEB	
COc1ccc2cc(/C(C)=N/Nc3cccc(C)c3)ccc2c1	4926721	YADXPHGVDYGBLW-RCCKNPSSSA-N	304.393	4.993	30	40	DJEB	
CCC(C)(C)C1CCC(=NNc2ccc([N+](=O)[O-])cc2)CC1	5753494	RSMZBZVMZXUQEB-UHFFFAOYSA-N	303.406	4.989	30	40	DJEB	
FC(F)(F)C(F)(F)C(F)(F)CCCOc1ccccc1	1565662273	REIFUEXHEUITBV-UHFFFAOYSA-N	304.205	4.679	30	40	DJEB	
Cc1ccc(Oc2ccc(NC(=O)C3(C#N)CCCC3)cc2)cc1	12782556	RTUFKHZCCSNHPS-UHFFFAOYSA-N	320.392	4.810	30	40	DJEB	
Cc1ccc(Nc2oc([C@H]3C[C@@H]3c3ccccc3)nc2C#N)cc1	96346044	GQYGDIQXQWUMAL-SJORKVTESA-N	315.376	4.869	30	40	DJEB	
Clc1ccc(Cl)c(/C=N\Nc2nccs2)c1Cl	4567553	WHGCXUYNYXCLGI-WCSRMQSCSA-N	306.605	4.549	30	40	DJEB	
C/C(=N\Nc1nncc2ccccc12)c1ccc(C(C)(C)C)cc1	5119707	SSUDPOUOKXFIFQ-HYARGMPZSA-N	318.424	4.763	30	40	DJEB	
CCOc1ccc(Br)cc1/C=N/c1ccccc1C	6963894	YHLGBRKICWFFQO-WOJGMQOQSA-N	318.214	4.907	30	40	DJEB	
C(=N/NC1=NCCCCC1)\c1c2ccccc2cc2ccccc12	3206576	AHWQJCQMXVCBIA-HZHRSRAPSA-N	315.420	4.889	30	40	DJEB	
Cc1ccc(C(=O)O/N=C2\CCC\C2=C/c2ccccc2)cc1	6487125	JFHSIFOBUNRDQH-PSXREUOSSA-N	305.377	4.775	30	40	DJEB	
N#Cc1ccc(/C=C(\C(=O)c2ccccc2)c2ccccc2)cc1	6514027	QVERZGUSXAQUEQ-QNGOZBTKSA-N	309.368	4.982	30	40	DJEB	
CN(C)c1ccc(/N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1	15986156	JWYJYJWDFHHNRC-WOFUFUJRSA-N	319.452	4.766	30	40	DJEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(F)cc2Cl)cc1	51318860	ADTDMRITZGKTJW-MDZDMXLPSA-N	319.763	4.686	30	40	DJEB	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@@H](C)CCO	253390489	ZORMCMFEBIUIRM-DRWJQLDWSA-N	308.506	4.555	30	40	DJEB	biogenic,in-vitro
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2cc(C)ccc2O)C1	408564180	VWBZQEBIRJHRDA-OKFGHLOFSA-N	301.430	4.802	30	40	DJEB	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC(C)C	91846	DVXNCQIJSCDYKK-UHFFFAOYSA-N	320.440	4.688	30	40	DJEB	
C(=N/Cc1ccccc1)\c1ccc(/C=N/Cc2ccccc2)s1	495807	ZZLVZNPHOYOMQK-YHARCJFQSA-N	318.445	4.986	30	40	DJEB	
CCCCCCCCCCCC(=O)c1c(O)cc(C)oc1=O	1611537	LTADLMJNGHICOX-UHFFFAOYSA-N	308.418	4.757	30	40	DJEB	
CC(C)(C)C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1	4852259	BFLKDVWWAHCDSX-ZHACJKMWSA-N	313.422	4.629	30	40	DJEB	
Cc1ccc(NC(=S)N(CCC#N)C2CCCCC2)cc1C	6488062	SAZYQWDNMRQLFI-UHFFFAOYSA-N	315.486	4.549	30	40	DJEB	
CN(C)c1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1	100914376	DHEFBWLWYFODQZ-HYARGMPZSA-N	315.376	4.635	30	40	DJEB	
C=CCSc1ccccc1C(=O)Nc1cccc(SC)c1	219802782	ZKANCFIARLHJOE-UHFFFAOYSA-N	315.463	4.939	30	40	DJEB	
O=C1C(=C2SCCS2)CCC[C@]12C[C@@H]2c1ccccc1	1457663	RAEVWDFZHYDLBX-RHSMWYFYSA-N	302.464	4.605	30	40	DJEB	
C=C[C@@](C)(O)CC[C@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C	2129108	XVULBTBTFGYVRC-NXHKRRBXSA-N	308.506	4.697	30	40	DJEB	
C=CCCCCCCCCC(=O)Nc1cc(OC)ccc1OC	4659205	AUCLBNWPWJAQHS-UHFFFAOYSA-N	319.445	4.949	30	40	DJEB	
CSC(=S)N/N=C(\C)c1ccc2cc3ccccc3cc2c1	5282582	NOKQEISGVAXKEJ-XDHOZWIPSA-N	324.474	4.955	30	40	DJEB	
C=CCOc1ccc(-c2nc3ccccc3s2)cc1OCC	6961136	OESMVYBHLPUORW-UHFFFAOYSA-N	311.406	4.927	30	40	DJEB	
N#CCCSc1ccccc1NC(=O)c1cc2ccccc2o1	95953509	DXMLPWIYRRUASX-UHFFFAOYSA-N	322.389	4.691	30	40	DJEB	
C(=N/c1cc(-c2ccccc2)nn1-c1ccccc1)\c1cccnc1	66541	BSTHOGULEVHKJB-XQNSMLJCSA-N	324.387	4.685	30	40	DJEB	
CN(Cc1ccc(-c2ccccc2C#N)cc1)Cc1ccsc1	32899548	VRYCFBPORFMQHV-UHFFFAOYSA-N	318.445	4.919	30	40	DJEB	
Cc1cc(C)c(O)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1	300595	KUMHKXGDFOMVKL-CNHKJKLMSA-N	310.180	4.772	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)o1	4152228	VIIZELYENHFUBF-SOFGYWHQSA-N	323.304	4.652	30	40	DJEB	
CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1O	6958834	YBJAHCVORHUVAR-VXLYETTFSA-N	303.789	4.812	30	40	DJEB	
COc1ccc(-c2nc(/N=C/c3ccccc3O)sc2C)cc1	9434967	HVTUEXVBPZJGQA-YBFXNURJSA-N	324.405	4.583	30	40	DJEB	
C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21	15219022	WCTDTSOGXGUCRV-JTJHWIPRSA-N	310.437	4.677	30	40	DJEB	
N#Cc1c(N=[N+]=[N-])cc(N=[N+]=[N-])cc1[S@@](=O)Cc1ccccc1	15240177	PTFALCAYNDPWCW-HSZRJFAPSA-N	323.341	4.750	30	40	DJEB	
Cc1cc(Br)ccc1C(=O)/C=C/c1ccccc1	575362226	OGOQSGLNQOJOPX-JXMROGBWSA-N	301.183	4.654	30	40	DJEB	
CCCCC(=O)Nc1ccc2sc(N/N=C(/C)CC)nc2c1	72229652	ALJYNCXFNNDSSI-ODLFYWEKSA-N	318.446	4.623	30	40	DJEB	
O/N=C1/CC/C=C/CC/C=C/CC[C@H]1n1cnc2ccccc21	100938999	POOKLSFVXSXPLA-KVYOVTPSSA-N	309.413	4.874	30	40	DJEB	
Cc1ccc(C(=O)/C=C\Nc2ccc(C(F)(F)F)cc2)cc1	100662098	JLOYIBFJSCHNTM-KHPPLWFESA-N	305.299	4.822	30	40	DJEB	
C=CCOc1ccc(CNc2ccccc2)cc1Br	409115583	JPNNJUUWPSBGHJ-UHFFFAOYSA-N	318.214	4.626	30	40	DJEB	
C=CCn1cc(/C=N/c2oc(C)c(C)c2C#N)c2ccccc21	561453	DHRBWLSZEFXFBZ-SRZZPIQSSA-N	303.365	4.659	30	40	DJEB	
CC(=C\c1ccccc1)/C=C1/S/C(=N/c2ccccc2)NC1=O	5201255	GUVWXJMWZKQQAK-SWZGKVDCSA-N	320.417	4.525	30	40	DJEB	
N#Cc1c(Cl)nc2c(c1-c1cccc(Cl)c1)CCCC2	41516878	OFXYYGREYBPJNE-UHFFFAOYSA-N	303.192	4.806	30	40	DJEB	
O=[N+]([O-])c1cc(/C=N/c2ccc(-c3ccccc3)cc2)ccc1O	408961772	DWRUUUCZYBUSCW-DEDYPNTBSA-N	318.332	4.718	30	40	DJEB	
COc1cccc(Oc2ccc(N/C=C3/CCCC3=O)cc2)c1	409175944	FIVLKKOJTFCSMT-YPKPFQOOSA-N	309.365	4.536	30	40	DJEB	
CCOc1ccc(/C=C/C(=O)c2ccc(C)c(C)c2)cc1OC	6626326	TYHXTVGEILTEFV-JXMROGBWSA-N	310.393	4.607	30	40	DJEB	
CCCCCCCCC(=O)NCCSCc1ccccc1	102457677	FEMIOXJIMJNHMI-UHFFFAOYSA-N	307.503	4.787	30	40	DJEB	
N#Cc1cc(-c2ccccc2)sc1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2	108065378	NQZXIFLKNLFOAK-NOLJZWGESA-N	322.433	4.661	30	40	DJEB	
C/C(=N\c1sc2c(c1C#N)CCC2)c1ccc(Cl)s1	13582982	RESIHUPWICXWOF-CAOOACKPSA-N	306.843	4.964	30	40	DJEB	
C[C@H](N[C@@H](C#N)CC12CC3CC(CC(C3)C1)C2)c1ccccc1	73332337	ZFTNCQDAADYNFW-ZCQORQLVSA-N	308.469	4.836	30	40	DJEB	
CCCCCCCCCCCCCCCCNCCC(N)=O	100016095	BVNAGZLLCHHIFC-UHFFFAOYSA-N	312.542	4.933	30	40	DJEB	
CCn1c(C)cc(/C=N\c2ccc(C)cc2Br)c1C	409064162	CBBPFQBOYDYJQR-ZDLGFXPLSA-N	319.246	4.946	30	40	DJEB	
O=C(c1ccc(SC(F)(F)F)cc1)C(F)(F)C(F)(F)F	575242810	JCEVCBZGLJIURX-UHFFFAOYSA-N	324.192	4.679	30	40	DJEB	
O/N=C1/CCC=CCCC=CCC[C@H]1N1CCc2ccccc2C1	1559628097	FRGAPLZVBMADLW-CZEUMEEMSA-N	324.468	4.710	30	40	DJEB	
O=C1C(=Cc2ccc(C3CCCC3)cc2)C(=O)c2ccccc21	2275798	INCGAYXKIXPMKC-UHFFFAOYSA-N	302.373	4.807	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1C	6340721	NQQSGJQFSAIBGH-UXBLZVDNSA-N	315.210	4.962	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1	8073544	SJVUZCOSKBTFKF-UHFFFAOYSA-N	322.191	4.811	30	40	DJEB	
COc1ccc(C(=O)/C=C\c2ccc(Cl)c(Cl)c2)cc1	17022970	GRMNFCSRCVFCQA-OQFOIZHKSA-N	307.176	4.898	30	40	DJEB	
C[C@H](Oc1ccccc1C#N)C(=O)c1ccc(C(C)(C)C)cc1	2635239	OMSJGEBKNWOEAS-AWEZNQCLSA-N	307.393	4.506	30	40	DJEB	
COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)cc3)C2=O)cc1	4481412	DWPJEPVQLUJRMB-HBKJEHTGSA-N	320.388	4.534	30	40	DJEB	biogenic
CC(C)(C)C1=CC(=Nc2ccc(O)cc2)C=C(C(C)(C)C)C1=O	5187126	ZLIGSQHYXHZYQL-UHFFFAOYSA-N	311.425	4.992	30	40	DJEB	
Clc1cccc(/C=N/NCc2c(Cl)cccc2Cl)c1	9195726	COQGKDYMMCOEDB-QGMBQPNBSA-N	313.615	4.771	30	40	DJEB	
CCC/C(=N\N=C(/CCC)c1ccccc1O)c1ccccc1O	17014939	KVJBNUUWBZJIMS-KSTNYAOJSA-N	324.424	4.891	30	40	DJEB	
CCCCCCCNCc1cc(Cl)c(OC)c(OCC)c1	102566577	RUWQSABQLOWREU-UHFFFAOYSA-N	313.869	4.807	30	40	DJEB	
C=CCOc1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1	219641144	DZUPAVLODLCRPR-HXUWFJFHSA-N	323.436	4.769	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2oc3cc(C)ccc3c2C)c(O)c1	4026016	JGYYXKJKMJZWPE-CMDGGOBGSA-N	306.361	4.960	30	40	DJEB	biogenic
N#Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1	16405921	WNBDILDTZSNVAS-SOFGYWHQSA-N	302.160	4.761	30	40	DJEB	
C=CCc1cc(/C=N/c2ccc(C)c(C)c2)cc(OCC)c1O	59678550	ZWHBEHYEZVRQGR-FYJGNVAPSA-N	309.409	4.887	30	40	DJEB	
O=C(/C=C/c1ccccc1)c1ccccc1OC(F)(F)C(F)F	575361090	QHBOSVGWAPUPOF-ZHACJKMWSA-N	324.273	4.819	30	40	DJEB	
O=C(/C=C/c1cccc(F)c1)c1ccc(Br)s1	4317043	YDRHAEBNBICMKL-SNAWJCMRSA-N	311.175	4.546	30	40	DJEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1nc3ccccc3s1)C2	27587668	WCXFXJVDGMDUHM-SGTLLEGYSA-N	312.438	4.617	30	40	DJEB	
Cc1ccc2[nH]c(S[C@@H]3CCCCCC/C3=N/O)nc2c1	100965060	SHNUGYLYIPRESI-JPVKTXQWSA-N	303.431	4.516	30	40	DJEB	
C=CCOc1ccc(NC(=O)C(C)(C)CC=C)c2ccccc12	225942057	JOMXWHOCLUZIBL-UHFFFAOYSA-N	309.409	4.945	30	40	DJEB	
COc1ccc(C(=O)/C=C/Oc2cccc3ccccc23)cc1	16216125	ASBGDXVPGCQNOT-BUHFOSPRSA-N	304.345	4.624	30	40	DJEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1	39263022	DZTFYSOZOAFFHU-QPJJXVBHSA-N	322.147	4.798	30	40	DJEB	
C=CCCC(=O)N[C@@H](c1ccc(Cl)cc1)c1ccsc1	60365107	OCFYTNFPOIOLSY-INIZCTEOSA-N	305.830	4.573	30	40	DJEB	
COc1cc(/C=N\c2cccc3ccccc23)cc(OC)c1OC	101424919	FFFUBDCULBFFLB-BKUYFWCQSA-N	321.376	4.616	30	40	DJEB	
O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(Cl)c1	8942132	NXACDIQOLUUITC-FNORWQNLSA-N	322.147	4.798	30	40	DJEB	
Cc1ccc(/N=C/c2c(C)nn(-c3ccccc3)c2C)c(C)c1	4499370	XEYBTOAWRBORJT-FYJGNVAPSA-N	303.409	4.857	30	40	DJEB	
C=C1CCC=C(C)CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@H]1O	1534685531	WBINYYYURGZSDP-SOAMZJECSA-N	306.490	4.617	30	40	DJEB	
C=CCOc1ccc(CNc2ccccc2Cl)cc1OC	4419037	CKRMXODINVLBLI-UHFFFAOYSA-N	303.789	4.526	30	40	DJEB	
CC(C)(C)CC(=O)Nc1sc2c(c1C#N)CCCCCC2	4651010	TZEGXWQZEVADDN-UHFFFAOYSA-N	304.459	4.653	30	40	DJEB	
CCOc1cc(/C=N/c2ccccc2)cc(Cl)c1OCC	6959699	BHOCVRNUMPPUHY-XDHOZWIPSA-N	303.789	4.888	30	40	DJEB	
CCn1ccnc1SC/C(=C/C(=O)C(C)(C)C)C(C)(C)C	95951301	NOJCFSRZTOJFFU-QBFSEMIESA-N	308.491	4.583	30	40	DJEB	
COc1cc(C)c(C=C2C(=O)c3ccccc3C2=O)cc1C(C)C	408852232	FAYQBMMLAXBPJA-UHFFFAOYSA-N	320.388	4.590	30	40	DJEB	
CC[C@H](C)c1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1	409108793	VYXUWNLJQJDWHN-JMMZKRSASA-N	322.452	4.787	30	40	DJEB	
C=CC[n+]1c(-c2ccccc2)csc1Nc1ccccc1OC	5393976	AZOSBYCWLKLLCM-UHFFFAOYSA-O	323.441	4.641	30	40	DJEB	
CCCCOc1ccc(/C=C2/COc3ccccc3C2=O)cc1	33418325	HUPOMJASRZCGFP-SSZFMOIBSA-N	308.377	4.524	30	40	DJEB	
C(=N\c1ccc2c(c1)Cc1ccccc1-2)\c1ccc2c(c1)OCO2	104180809	XEWSLOIIWXNBCA-UUYOSTAYSA-N	313.356	4.737	30	40	DJEB	
Cc1ccccc1COc1c(Cl)cc(/C=N/O)cc1Cl	216848862	LOOVRUDCIVNICR-QGMBQPNBSA-N	310.180	4.689	30	40	DJEB	
O=C1C(=Cc2ccccc2)[C@H](NC2CCCCC2)c2ccccc21	1857775462	XJDKPLZUXCIMIS-OAQYLSRUSA-N	317.432	4.930	30	40	DJEB	
O=C1CCCC2=C1[C@H](c1ccccc1)Sc1ccccc1N2	4384814	UNVQSSSMFPMNOW-IBGZPJMESA-N	307.418	4.953	30	40	DJEB	
COc1cc(/C=N/c2cccc3ccccc23)cc(OC)c1OC	18023971	FFFUBDCULBFFLB-FYJGNVAPSA-N	321.376	4.616	30	40	DJEB	
CCCCCC(=O)/C=C1/c2ccccc2C(=O)N1c1ccccc1	29763548	WVVILSCGJAKXTJ-HKWRFOASSA-N	319.404	4.837	30	40	DJEB	
N#Cc1c(-c2ccccc2)noc1/C=C/Nc1ccc(F)cc1F	100324631	JJHFKNCQWYQPNX-CMDGGOBGSA-N	323.302	4.574	30	40	DJEB	
Cc1ccc(/C=C/C=C2\CCC(=C3SCCS3)C2=O)cc1	68590817	JRENKOPDJWNXMQ-WIPBYAEJSA-N	314.475	4.989	30	40	DJEB	
C/C(Nc1ccccc1Cl)=C1\Sc2ccccc2C1=O	100094382	BSBIBAHTEUVWFD-MHWRWJLKSA-N	301.798	4.972	30	40	DJEB	
CC1(C)CC(=O)C=C(/C=C/Nc2cccc(C(F)(F)F)c2)C1	100098506	ZTMIVSMRCMFADH-VOTSOKGWSA-N	309.331	4.947	30	40	DJEB	
CC(C)c1ccccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F	575357518	PMGPBDCZQMBKJY-UHFFFAOYSA-N	316.216	4.826	30	40	DJEB	
Cc1nnc(S[C@@H]2CCC=CCCC=CCC/C2=N/O)s1	1559628109	OUGCIQOYLALZGJ-XDXKDAJJSA-N	323.487	4.604	30	40	DJEB	
Cn1cccc1/C=C\C(=O)c1ccccc1OCc1ccccc1	33376554	CAABSOSKAZBKFH-YPKPFQOOSA-N	317.388	4.500	30	40	DJEB	
C=CCOc1ccc(NC(=O)C2(C)CCCC2)c2ccccc12	225946154	ZECXCVOEQWKUSU-UHFFFAOYSA-N	309.409	4.923	30	40	DJEB	
N#C[C@H](Nc1ccccc1)c1ccccc1OCc1ccccc1	479563	OCHKGCOPTZOXOP-FQEVSTJZSA-N	314.388	4.942	30	40	DJEB	
Oc1ccc(Cl)cc1/C=N/c1ccccc1N1CCCCC1	569699	DKPNQXUNTLKJKZ-DEDYPNTBSA-N	314.816	4.787	30	40	DJEB	
COc1ccc(Br)cc1/C=N/c1ccc(C)cc1C	8368537	FHAXUULPVZAGQS-VCHYOVAHSA-N	318.214	4.825	30	40	DJEB	
Cc1cc(N2CCCC2)ccc1/C=N\c1ccc(Cl)cc1O	408961682	UOALNKRQULIQRK-NDENLUEZSA-N	314.816	4.705	30	40	DJEB	
COc1ccc(-c2csc(N/N=C/c3cccc(C)c3)n2)cc1	4582244	AWKFKYCHJGDVPT-YBFXNURJSA-N	323.421	4.573	30	40	DJEB	
CCCCCCCCCC[C@@H](C(=O)OC)P(=O)(OC)OC	104332836	FEMBTDKIIIZBAM-AWEZNQCLSA-N	322.382	4.545	30	40	DJEB	
Cc1c(Cl)cccc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	65186	HJCNRJOMAXOBTG-CAOOACKPSA-N	309.152	4.961	30	40	DJEB	
CN(C)c1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1	6831949	RUJIGCQZUBXOJN-FMIVXFBMSA-N	319.326	4.668	30	40	DJEB	
O/N=C/c1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1	41127497	JUFSYNPHHKOTNC-REZTVBANSA-N	307.136	4.610	30	40	DJEB	
C=CCOc1cccc(NC(=O)C2(c3ccccc3)CCCC2)c1	223539076	TXIZMHKYOAJVHL-UHFFFAOYSA-N	321.420	4.702	30	40	DJEB	
C=CCc1cc(C(=O)Nc2cc(Cl)ccc2C)ccc1OC	408703852	ZSJCNZRQQQNFNV-UHFFFAOYSA-N	315.800	4.638	30	40	DJEB	
C=C(C)CN(CC)c1ncnc2sc(-c3ccccc3)cc12	6561522	AANGUDGWTYJSNY-UHFFFAOYSA-N	309.438	4.761	30	40	DJEB	
Cc1c(C(=O)c2cccc(Cl)c2)c2ccccn2c1CCC#N	6848425	UDFRRZFEAUOEEK-UHFFFAOYSA-N	322.795	4.588	30	40	DJEB	
CCOc1cccc(/C=N/c2ccc(Cl)c(Cl)c2)c1O	44836027	DTNZCNZDGJIOGH-GIJQJNRQSA-N	310.180	4.848	30	40	DJEB	
O=C1C(=Cc2ccc(-c3ccccc3F)o2)C(=O)c2ccccc21	97159	OWTQPSDBMCTRKD-UHFFFAOYSA-N	318.303	4.548	30	40	DJEB	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2	4558108	KSMNIYKXKSRXHJ-GORDUTHDSA-N	321.159	4.618	30	40	DJEB	
N#CCC(=O)c1cccc(Oc2ccc(C(F)(F)F)c(F)c2)c1	4105356	HXGMAEVNXXCMRX-UHFFFAOYSA-N	323.245	4.733	30	40	DJEB	
C=C(C)COc1ccc(-c2onc(C)c2-c2ccccc2)c(O)c1	5451341	LWOPCMYLVZDMDR-UHFFFAOYSA-N	321.376	4.978	30	40	DJEB	biogenic
COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](S)CC[C@@H]12	8614579	HBZMJQDNLJCESO-BCYZHJNNSA-N	302.483	4.850	30	40	DJEB	
N#Cc1c(Cl)nsc1NC1CCC(c2ccccc2)CC1	84525484	QXLLSXNFOVCMEV-UHFFFAOYSA-N	317.845	4.806	30	40	DJEB	
CCCCCCCCCCCCS/C(N)=N/CCOC	100605268	BRCBUSXWABBUIU-UHFFFAOYSA-N	302.528	4.602	30	40	DJEB	in-vitro
Cc1cccc(/N=C/c2ccc(O)c(Br)c2)c1C	409210584	LEITVNUVHVSCKV-RQZCQDPDSA-N	304.187	4.522	30	40	DJEB	
C/C(=N\Nc1cccc(Cl)n1)c1ccc(Cl)cc1Cl	5621283	ICKKBOVPNNQIBG-QGMBQPNBSA-N	314.603	4.878	30	40	DJEB	
COc1ccc(/C=C/C(=O)c2sc3ccccc3c2O)cc1	7002278	AIRNNZLOCZCXJZ-DHZHZOJOSA-N	310.374	4.512	30	40	DJEB	
C[C@@H]1CCc2nc(Cl)c(C#N)c(-c3ccccc3F)c2C1	96511107	JHYUPLOTZBYXSI-SNVBAGLBSA-N	300.764	4.538	30	40	DJEB	
COc1ccccc1/C=N/c1nc2c(s1)-c1ccccc1CC2	408723644	YTWXFZZWBYZZNR-UDWIEESQSA-N	320.417	4.668	30	40	DJEB	
C=CCc1cc(/C=N\c2ccc(C)cc2C)cc(OCC)c1O	408847766	RKXVYKRMQRTXJW-BKUYFWCQSA-N	309.409	4.887	30	40	DJEB	
Cc1ccc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)cc1C	408859628	YRSIUPAUXWSGQB-PXLXIMEGSA-N	317.436	4.911	30	40	DJEB	
O=C(/C=C/c1ccccc1)c1ccc(Br)cc1Cl	575362199	MTWAZTVLBAPHRA-RMKNXTFCSA-N	321.601	4.999	30	40	DJEB	
C=CCOc1c(CCC)cc(CN(CC)CC)cc1CCC	1681050	GBUMTIZBDFDEMA-UHFFFAOYSA-N	303.490	4.998	30	40	DJEB	
N#Cc1ccc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)cc1	4921663	SMJDVTUBDDRIBN-ZVBGSRNCSA-N	323.705	4.676	30	40	DJEB	
CCCOc1ccc(/C=N/c2ccc(OC)cc2)cc1Cl	6941847	XEFQQBGOZFUCSF-XDHOZWIPSA-N	303.789	4.888	30	40	DJEB	
CC(C)[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	4936372	XLYIKINYBVURBX-UNYXKXLKSA-N	308.425	4.565	30	40	DJEB	
CCCCC[C@@H](CN1CCCCC1)C(=O)/C=C\c1ccccc1	5663007	QUVOZOFVNMRUGS-KYFVDPIZSA-N	313.485	4.951	30	40	DJEB	
C#CCOc1c(Cl)cc(CNc2ccccc2)cc1Cl	409111543	CPFUILSFZCREGX-UHFFFAOYSA-N	306.192	4.618	30	40	DJEB	
Cc1ccc(N/C=C/C(=O)c2cccc3ccccc23)c(O)c1	409177516	GITRKTAEHVQHQE-VAWYXSNFSA-N	303.361	4.662	30	40	DJEB	
N#Cc1ccccc1NC(=O)Nc1ccc(Cl)cc1Cl	398092	IRTGZBDAJBRYPT-UHFFFAOYSA-N	306.152	4.509	30	40	DJEB	
COc1cc(/C=N/c2cccc3ccccc23)ccc1OC(C)=O	561260	GUDPFUBDTUHTHG-FYJGNVAPSA-N	319.360	4.524	30	40	DJEB	
CC1(C)CC(=O)C2=C(C1)ON(c1ccccc1)[C@@H]2c1ccccc1	3136110	JPDYKMKLSANVKO-HXUWFJFHSA-N	319.404	4.823	30	40	DJEB	
CCC[C@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	13304227	UWBQKEUMMHOFLM-LGWXGMAKSA-N	308.425	4.709	30	40	DJEB	
COc1ccc(C(=O)/C=C/Oc2ccc(Cl)cc2Cl)cc1	16216116	CNAOGUTVRKRVEX-CMDGGOBGSA-N	323.175	4.777	30	40	DJEB	
C=C(C)C[C@H]1N[C@@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12	102184600	PNQKGQJZPWPRDM-FMKPAKJESA-N	320.274	4.942	30	40	DJEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc(OC)cc2)C1	408564239	WZWBJVAAQNILRP-SZGUKTLCSA-N	301.430	4.796	30	40	DJEB	
C(=N\OCc1ccccc1)\c1ccc(Sc2ccccc2)o1	408996717	MTGTXLDSLTWQNR-UYRXBGFRSA-N	309.390	4.982	30	40	DJEB	
COc1ccc(/C=N/c2ccc(NC(C)=O)cc2)c2ccccc12	294411	LEIKDJKSVQIZFZ-FYJGNVAPSA-N	318.376	4.557	30	40	DJEB	
CCOc1cc(/C=C2/CCc3c(C)cc(C)cc3C2=O)ccc1O	33429311	NOJAGUDNQVTFGY-WJDWOHSUSA-N	322.404	4.620	30	40	DJEB	
Cc1c(Cl)c(COc2ccccc2C#N)nc2ccccc12	9513222	VUTUAAKXFAKNMM-UHFFFAOYSA-N	308.768	4.647	30	40	DJEB	
COc1ccc2cc(C(=O)/C=C/c3cccc(C#N)c3)ccc2c1	12779158	OEMTVAFMXWCESP-BJMVGYQFSA-N	313.356	4.616	30	40	DJEB	
CCCCCC[C@@](C)(O)C#Cc1ccccc1OC(F)(F)F	95633935	ZINMYZSPCXSTRS-MRXNPFEDSA-N	314.347	4.658	30	40	DJEB	
COc1ccc(C(=O)/C=C\Nc2ccc(C(F)(F)F)cc2)cc1	100662099	AVNZOIFMHRRKRI-KHPPLWFESA-N	321.298	4.523	30	40	DJEB	
CC(/C=N/Nc1nc(C)cc(C)n1)=C\c1ccc(C(C)C)cc1	548018	GXFDALRNTKHYFX-LRTDHGKOSA-N	308.429	4.718	30	40	DJEB	
C=CCSc1ccccc1C(=O)N[C@H]1CCCc2ccccc21	219814869	KKUGYWDJHJKURV-SFHVURJKSA-N	323.461	4.772	30	40	DJEB	
N#Cc1cc(N)c(Sc2ccc(Cl)cc2)n1C1CCCC1	225888854	ZXOOMONEKDUTTI-UHFFFAOYSA-N	317.845	4.862	30	40	DJEB	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Cl)cc1Cl	297322	KHZWNUUQUHABPY-CAOOACKPSA-N	309.152	4.961	30	40	DJEB	
CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1	4791926	WMGRPBXJTKDUHJ-BPSSIEEOSA-N	316.485	4.515	30	40	DJEB	biogenic,in-vitro
COc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC	6341179	ZPHHSWGYZJFOBU-YRNVUSSQSA-N	310.393	4.723	30	40	DJEB	
[N-]=[N+]=Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12	16492361	ULFWRAUONSSMJJ-UHFFFAOYSA-N	313.324	4.629	30	40	DJEB	
CCn1nc(C)c(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)c1C	58250252	TZJKRADPWAZUOU-SOFGYWHQSA-N	323.223	4.723	30	40	DJEB	
O=C(O)c1ccc(/N=C/c2cccn2-c2ccc(Cl)cc2)cc1	59678846	RULHQIHYTKEJOJ-UDWIEESQSA-N	324.767	4.580	30	40	DJEB	
C[C@H]1C[C@H]2[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	118924636	VIOHBAKRYSSFFE-BCZXPRDHSA-N	316.485	4.515	30	40	DJEB	
CCSc1nc(-c2ccccc2)cc(-c2cccnc2)c1C#N	481757	MNNKYPZZGNLWFR-UHFFFAOYSA-N	317.417	4.794	30	40	DJEB	
COc1ccc(/C=C2\CCCC(=C(SC)SC)C2=O)cc1	3351220	RWQFPXLCBLXEGT-ACCUITESSA-N	320.479	4.769	30	40	DJEB	
COc1ccc2cc(/C(C)=N/Nc3ccc(C)cc3)ccc2c1	4925628	LPFHBKFOFANEPH-RCCKNPSSSA-N	304.393	4.993	30	40	DJEB	
C=CCc1ccc(O[C@@H](C)c2nc3c(C)cccc3[nH]2)c(OC)c1	16903907	CJXCGZCBAFDOKY-AWEZNQCLSA-N	322.408	4.748	30	40	DJEB	biogenic
CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	30728858	WPYJZLXFDIBWTK-JJFNZWTKSA-N	316.485	4.515	30	40	DJEB	biogenic,in-vitro
Cc1ccc(-c2nc(C#N)c(SCc3ccccc3)o2)cc1	72427723	HOSOANFJZCZMPC-UHFFFAOYSA-N	306.390	4.814	30	40	DJEB	
CC(=O)C1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@@H]3CC[C@@H]2C1	118931970	WMGRPBXJTKDUHJ-VTZQMFNYSA-N	316.485	4.515	30	40	DJEB	
C=CCc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1OC	409118327	PASYYCPFBMBZMI-UHFFFAOYSA-N	311.425	4.661	30	40	DJEB	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1C(F)(F)F	409350189	UOSJLHQCQPZNQQ-MDZDMXLPSA-N	309.287	4.805	30	40	DJEB	
N#Cc1ccc(/C=N/c2ccc(C(=O)c3ccccc3)cc2)cc1	65539	QXRVTVRHKPLMEH-HZHRSRAPSA-N	310.356	4.540	30	40	DJEB	
C[C@@H]1CC(C)(C)Cc2c1sc(NC(=O)c1ccco1)c2C#N	3227437	IWVZKRZULAIVGC-SNVBAGLBSA-N	314.410	4.541	30	40	DJEB	
C=CCSc1ncc(-c2ccccc2)n1-c1ccc(F)cc1	44086942	HUKXWUBKHWRGRC-UHFFFAOYSA-N	310.397	4.957	30	40	DJEB	
C[C@@H]1CC(C)(C)N(C)c2ccc(/C=N\c3ccccc3O)cc21	223526497	KNFNAAQBRIWWDO-SFDYMUJDSA-N	308.425	4.865	30	40	DJEB	
Brc1ccccc1/N=C/c1ccc2ccccc2n1	384803	XVXFZMWDTDWOJM-WOJGMQOQSA-N	311.182	4.748	30	40	DJEB	
O=C(O)CCCCCCCCC#CC#CCCc1ccccc1	3163688	NQDAFYLJDBZAAN-UHFFFAOYSA-N	310.437	4.831	30	40	DJEB	
COc1ccc(/C=N/c2ccccc2C)cc1Br	5420479	IYCMAIMTFSZSGF-LICLKQGHSA-N	304.187	4.517	30	40	DJEB	
N#Cc1c(Cl)nc2c(c1C#N)CCCCCCCCCC2	15107858	AJPAEDQWFLBBQK-UHFFFAOYSA-N	301.821	4.698	30	40	DJEB	
CCCCCN(C(=O)Nc1cccc(C#N)c1)[C@H](C)CCC	72289026	WSYVGRNGFLYOCV-OAHLLOKOSA-N	301.434	4.771	30	40	DJEB	
CCCCCCCOc1ccc(C(=O)NCCCCC)cc1	100969258	FZIMKDNRLCLDHF-UHFFFAOYSA-N	305.462	4.956	30	40	DJEB	
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC[C@H]2CC)c1	3216435	QIQKTLDIGVEROS-GOSISDBHSA-N	314.473	4.929	30	40	DJEB	
CC1CCC(=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	5445052	MDUDUWWFYUZZAY-UHFFFAOYSA-N	315.295	4.592	30	40	DJEB	
Cc1ccc(-c2csc(N/N=C/c3cccc(F)c3)n2)cc1	11991918	VGNAVZZYCKKKII-VXLYETTFSA-N	311.385	4.704	30	40	DJEB	
Cc1ccc(Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc1	12739646	PBLWJGDJASAFBP-UHFFFAOYSA-N	312.587	4.966	30	40	DJEB	
C=C1CCC[C@@H]2[C@@](C)(CC3=CC(=O)C=CC3=O)[C@H](C)CC[C@@]12C	85738239	NXIFNLNXFPAWTO-DVMWJLJYSA-N	312.453	4.810	30	40	DJEB	
CCOc1cc2c(cc1/C=N\c1ccc(C(C)C)cc1)OCO2	409120509	WCYZBQSWJGGPBA-JAIQZWGSSA-N	311.381	4.688	30	40	DJEB	
O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1cccnc1	5128276	CAQVWVVIOULTDW-JLHYYAGUSA-N	315.372	4.557	30	40	DJEB	
C=CCOc1cccc(NC(=O)CCc2ccc(C(C)C)cc2)c1	10336062	SXYJNBVMCIGCAI-UHFFFAOYSA-N	323.436	4.946	30	40	DJEB	
CCCCC[C@@H](CN(C)C)C(/C=C\c1ccccc1Cl)=N\O	17064714	GCWDISGKPGMZSJ-DKYUIHSPSA-N	322.880	4.942	30	40	DJEB	
Cc1ccc(/C=N/CCc2csc(-c3ccccc3)n2)cc1	82238075	OHOVVRHTARQNAY-DEDYPNTBSA-N	306.434	4.780	30	40	DJEB	
COc1cc(C)c(/C=N/c2cccc(Cl)c2C)cc1OC	408549004	PFFAVEWMXOQWPW-VXLYETTFSA-N	303.789	4.725	30	40	DJEB	
O=c1[nH]c2ccccc2c(/N=C/c2ccccc2)c1-c1ccccc1	16941457	SQEAFJKSMHKVGU-HZHRSRAPSA-N	324.383	4.946	30	40	DJEB	
COc1ccc(/C=C2/CC/C(=C/c3ccc(OC)cc3)C2=O)cc1	16968711	DWPJEPVQLUJRMB-JTFWXBGUSA-N	320.388	4.534	30	40	DJEB	
O=C1C(=Cc2ccc(-c3ccccc3)cc2)C(=O)c2ccccc21	1507073	YIDOGHAZYODHEB-UHFFFAOYSA-N	310.352	4.816	30	40	DJEB	
COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1	6641600	ZMEDBKYDRYWFLR-RUDMXATFSA-N	307.176	4.898	30	40	DJEB	
Cc1ccc([C@H](O)[C@H](/N=C/c2ccccc2)c2ccccc2)cc1	16292116	IDECGFGBQKBDJH-ZBWFQAOJSA-N	315.416	4.889	30	40	DJEB	
C=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@H]1C(=O)O	82133033	WZYZDHVPSZCEEP-SJORKVTESA-N	324.461	4.870	30	40	DJEB	biogenic,in-vitro
C=CCc1cc(/C=N/c2ccccc2CC)cc(OCC)c1O	408851047	VBWFFJJQOHKTEI-KGENOOAVSA-N	309.409	4.832	30	40	DJEB	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1=O	22061777	GGCUJPCCTQNTJF-NAXRMXIQSA-N	314.425	4.782	30	40	DJEB	in-vitro
COc1ccc(SCC/C(=N/O)c2ccc(Cl)cc2)cc1	100365077	QAEITRHEHQMXFG-VLGSPTGOSA-N	321.829	4.709	30	40	DJEB	
O/N=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1	216848905	LBWYZVGDOFQTOK-CNHKJKLMSA-N	314.143	4.520	30	40	DJEB	
CCOc1cccc(/N=C\c2cccc(OC)c2OC(C)C)c1	409015739	RZTFVBCWCWSBIN-MOSHPQCFSA-N	313.397	4.632	30	40	DJEB	
O/N=C1/CCC=CCCC=CCC[C@@H]1N1CCc2ccccc2C1	1559628099	FRGAPLZVBMADLW-GWVRFAKZSA-N	324.468	4.710	30	40	DJEB	
O=C(/C=C/C(Br)=C/c1ccccc1)c1ccccc1	2383711	FDQCTWCMTWQWMM-SSLWBDRLSA-N	313.194	4.862	30	40	DJEB	
COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)cc1	6340891	LANMHTOKTLATGF-RUDMXATFSA-N	307.176	4.898	30	40	DJEB	
C=CCc1ccc(O[C@H](C)c2nc3c(C)cccc3[nH]2)c(OC)c1	16903909	CJXCGZCBAFDOKY-CQSZACIVSA-N	322.408	4.748	30	40	DJEB	biogenic
O=C(/C(=C\c1ccc(O)cc1)c1ccccc1)c1ccccc1	17212257	RZBABEFHJKXEBA-HKWRFOASSA-N	300.357	4.816	30	40	DJEB	
Cc1ccccc1/N=C\c1cccn1-c1ccc(N(C)C)cc1	408955264	WRGSGTXRUNONGI-QNGOZBTKSA-N	303.409	4.602	30	40	DJEB	
O=C(/C=C/c1ccccc1)c1ccc(Br)c(Cl)c1	575362245	POBIQVXTGPLUEA-RMKNXTFCSA-N	321.601	4.999	30	40	DJEB	
N#Cc1cc2c(nc1SCc1ccccc1)CCCCCC2	495402	IRNLYPFWPDTUTM-UHFFFAOYSA-N	308.450	4.905	30	40	DJEB	
N#Cc1ccc(CON=C2c3ccccc3-c3ccccc32)cc1	3342863	YDQOOAGKEZWMPP-UHFFFAOYSA-N	310.356	4.508	30	40	DJEB	
CCOc1ccc(/N=C/c2cc(Cl)c(OC)c(OC)c2)cc1	6962158	VJKBEJUUIKLCRL-YBFXNURJSA-N	319.788	4.507	30	40	DJEB	
C=CCC1(O)[C@H](C)[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C	13633503	ZUUADKUWXZZSRS-DEPWHIHDSA-N	321.464	4.652	30	40	DJEB	
Cc1cc2c(cc1C)/C(=N/c1ccc(F)c(F)c1)NC(C)(C)C2	77995	XIWDXLUKDNYCFQ-UHFFFAOYSA-N	314.379	4.584	30	40	DJEB	
N#Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1	3279357	GUERCWFWRHWPEV-XBXARRHUSA-N	317.175	4.517	30	40	DJEB	
CC(C)n1c(/N=C/c2cc(Cl)ccc2O)nc2ccccc21	4548463	IMHHCRGATYQNHN-VXLYETTFSA-N	313.788	4.727	30	40	DJEB	
CCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1OC	5908073	LUNHNRACIBXAFJ-ONNFQVAWSA-N	316.784	4.643	30	40	DJEB	
N#Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1Cl	6938788	ISWGTNVXQTYKQK-UHFFFAOYSA-N	306.152	4.509	30	40	DJEB	
C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC/C(C)=C\CO	35458733	DOYKMKZYLAAOGH-KNRCXJEASA-N	320.473	4.569	30	40	DJEB	biogenic,in-vitro
CCCCOc1ccc(C(=O)/C=C/Nc2ccc(C)cc2)cc1	44842883	UEMWNEOUMSNHNN-BUHFOSPRSA-N	309.409	4.982	30	40	DJEB	
Cc1nnc(S[C@@H]2CC/C=C/CC/C=C/CC/C2=N/O)s1	100976959	OUGCIQOYLALZGJ-VHAZEGMPSA-N	323.487	4.604	30	40	DJEB	
N#Cc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1	65069	DXZIQVFDEJNNRG-GIJQJNRQSA-N	319.589	4.725	30	40	DJEB	
CCCC/C=N/c1c(Cl)c(Cl)nc(C(=O)O)c1Cl	5417574	OMLXTBVISYIROY-PJQLUOCWSA-N	309.580	4.633	30	40	DJEB	
COc1ccc2ccccc2c1/C=N/NCc1ccc(Cl)cc1	10118883	PHDRYBIPMADCBC-LPYMAVHISA-N	324.811	4.626	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cc1C	40139553	RCZZVKNSPQSECL-CMDGGOBGSA-N	320.417	4.718	30	40	DJEB	
CC(=O)c1ccc(N/C(C)=C2\Sc3ccccc3C2=O)cc1	100094974	OLSNWCZDLXZHOE-WQRHYEAKSA-N	309.390	4.521	30	40	DJEB	
C=C(C)COc1cccc(C(=O)Nc2cccc(Cl)c2)c1	8570599	GTAIKTLNNLUTRH-UHFFFAOYSA-N	301.773	4.547	30	40	DJEB	
COc1cc(C)c(/C=N/OCc2ccccc2C#N)cc1C(C)C	408595073	VNTPUAGBVODAPJ-WSDLNYQXSA-N	322.408	4.549	30	40	DJEB	
Cc1ccc(C(=O)C[C@@H](c2ccc(Cl)cc2)C(C#N)C#N)cc1	251548	PAICSTHOLUEDGC-SFHVURJKSA-N	322.795	4.668	30	40	DJEB	
CN(C)c1ccc(/C=C2/CCC/C(=C/c3ccccc3)C2=O)cc1	33402026	CFJKPSPNYKZMNU-IKBKFCNISA-N	317.432	4.973	30	40	DJEB	
CC1=C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(C)O)CC1=O	118929301	TVTSDURKYARCML-GVQHXQKQSA-N	316.485	4.515	30	40	DJEB	
CCc1ccc(/N=C/c2cccn2-c2ccc(OC)cc2)cc1	197775810	SKUJXFYIKCEBKX-RCCKNPSSSA-N	304.393	4.799	30	40	DJEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc3c(c2)OCO3)C1	408562838	DXCITIAHCWEUCO-CMPYXILNSA-N	315.413	4.517	30	40	DJEB	
O=C(/C=C/c1cccc(Cl)c1)c1cccc(Br)c1	5749772	DMDSJBXRLDECAY-BQYQJAHWSA-N	321.601	4.999	30	40	DJEB	
CC(C)=CCC/C(C)=C\CC1=C(O)C(=O)c2ccccc2C1=O	17425591	WVKJMOFCZSHXHM-KAMYIIQDSA-N	310.393	4.961	30	40	DJEB	
COc1ccc2c(c1)Cc1sc(/N=C\c3cccs3)nc1-2	409056425	MDPNMGMYSMURCS-MFOYZWKCSA-N	312.419	4.535	30	40	DJEB	
C[C@H](C#N)Sc1ncnc2scc(-c3ccc(F)cc3)c12	14093799	XFOJGNSMKCLCQT-SECBINFHSA-N	315.398	4.502	30	40	DJEB	
N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1NC1CCCCC1	96346304	MXJLBZJGUJHMFP-HOTGVXAUSA-N	307.397	4.562	30	40	DJEB	
Cc1ccc(Cl)cc1N/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C	100107990	VMAPGIMVGQGDAF-JZCOREKGSA-N	303.833	4.969	30	40	DJEB	
Cc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1	575361618	YQUFDHSJJVLOIG-UHFFFAOYSA-N	322.607	4.664	30	40	DJEB	
CN(C)c1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1	198077247	ZTKGPJOUFHQXDR-CCEZHUSRSA-N	316.404	4.714	30	40	DJEB	
C(=N/c1ccc2ncccc2c1)\c1ccc(N2CCCCC2)cc1	408960489	MFMFTXMQMQVSNY-XQNSMLJCSA-N	315.420	4.976	30	40	DJEB	
N#Cc1nc(-c2ccc(Cl)cc2)oc1NC1CCCCC1	65829	KWBYQCPZZBTCJD-UHFFFAOYSA-N	301.777	4.611	30	40	DJEB	
N#Cc1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1Cl	15596940	HQFKXSYJVIDUBS-UHFFFAOYSA-N	320.779	4.546	30	40	DJEB	
CCCCc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1	44842384	VTASUALFPKWCKA-VAWYXSNFSA-N	323.392	4.566	30	40	DJEB	
Cc1ccc(N/C=C/c2onc(-c3ccccc3)c2C#N)cc1C	100102404	BSKOZCMYQWBRAY-ZHACJKMWSA-N	315.376	4.913	30	40	DJEB	
Cc1ccc(-n2nc(C)c(/C=N\Nc3ccccc3)c2C)cc1C	408995657	MTCUAECEWADKET-BKUYFWCQSA-N	318.424	4.552	30	40	DJEB	
Cc1ccc(-c2cnc(S[C@@H](C)C#N)n2-c2ccccc2)cc1	7128497	RRHSPWALWYLSMX-HNNXBMFYSA-N	319.433	4.852	30	40	DJEB	
N#Cc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1	12761564	PKWCESCPGGHSCS-CMDGGOBGSA-N	302.160	4.761	30	40	DJEB	
Clc1ccccc1/C=N\CC/N=C/c1ccccc1Cl	17822125	WXONZMKAOXKLKH-UHWBUFEVSA-N	305.208	4.531	30	40	DJEB	
O=C1/C(=C\c2cccc(Br)c2)Sc2ccccc21	16524276	VEFFQACVMUDIJO-NTEUORMPSA-N	317.207	4.779	30	40	DJEB	
Clc1ccc(/C=N\CCC/N=C/c2ccc(Cl)cc2)cc1	17323107	WXDYPNCEAYJOSS-AYRZQKSOSA-N	319.235	4.922	30	40	DJEB	
CCCn1c2ccc(/C(C)=N/O)cc2c2cc(/C(C)=N/O)ccc21	100536023	JNXLXWXDFRJHTM-ZIOPAAQOSA-N	323.396	4.601	30	40	DJEB	
O/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1	216848950	NRGKASXTIWDVAT-CNHKJKLMSA-N	314.143	4.520	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1	3897464	ZMRXHMGFOHTCQU-HMMYKYKNSA-N	317.348	4.767	30	40	DJEB	
C(=N/Nc1ccccc1)\C(=N/Nc1ccccc1)c1ccccc1	16956053	PAOZABFHQVNJMH-ZVTWKFDFSA-N	314.392	4.601	30	40	DJEB	
COc1ccc(-n2cccc2/C=N/c2ccc(C)c(C)c2)cc1	59105064	GCGMOXOFTJDYJN-KGENOOAVSA-N	304.393	4.853	30	40	DJEB	
COc1ccccc1/N=C/c1cccn1-c1ccc(Cl)cc1	59679413	SVBVSBZGNKUOCA-DEDYPNTBSA-N	310.784	4.890	30	40	DJEB	
O=C1C[C@@H](c2cccc(Cl)c2)CC2=C1C=Nc1ccccc1N2	100128956	ONOUTQOQLMFFPH-ZDUSSCGKSA-N	322.795	4.869	30	40	DJEB	
C=C[C@@](C)(O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	4082639	XVULBTBTFGYVRC-PRHYDEJPSA-N	308.506	4.697	30	40	DJEB	biogenic
CCCCC[C@H](CN(C)C)C(=O)/C=C\c1ccc(Cl)cc1	16954851	NDWGHLKOVFUSPK-IVOILVROSA-N	307.865	4.680	30	40	DJEB	
N#Cc1ccc(COc2ccc(-c3ccc(O)cc3)cc2)cc1	19075478	OFTKDSDQSVQANM-UHFFFAOYSA-N	301.345	4.510	30	40	DJEB	
C=CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1	71834828	DPOXQJKRMAPLPY-UHFFFAOYSA-N	321.298	4.523	30	40	DJEB	
COc1ccc(C)cc1N/C=C/C(=O)c1cccc2ccccc12	409180437	SRYKKUHYDKOQOB-OUKQBFOZSA-N	317.388	4.965	30	40	DJEB	
Clc1ccc(/C(=N/N2CCCCCC2)c2ccccc2)cc1	4914711	VZKCICTWFPVVJS-XUTLUUPISA-N	312.844	4.968	30	40	DJEB	
COc1cc(/C=C/C(=O)c2ccc(C)c(C)c2)cc(Cl)c1O	5129028	QKAKHDNEGRQSOJ-FNORWQNLSA-N	316.784	4.567	30	40	DJEB	
Cc1ccc(C/N=C(\Nc2ccccc2)NC2CCCCC2)cc1	18082248	WPAHFWSYRLCFQZ-UHFFFAOYSA-N	321.468	4.885	30	40	DJEB	
COc1ccc(/C=C2/CCCC(=C3SCCS3)C2=O)cc1	33426764	CZWGMHDZPYCBLQ-QBFSEMIESA-N	318.463	4.523	30	40	DJEB	
N#Cc1c2c(c(-c3ccccc3)n3c1nc1ccccc13)CCCC2	8642877	ATJNNFRFMILDFU-UHFFFAOYSA-N	323.399	4.905	30	40	DJEB	
C=CCc1cccc(/C=N/c2ccc(Br)cc2)c1O	100435035	KBLGLGIFEOWYHL-WOJGMQOQSA-N	316.198	4.634	30	40	DJEB	
COc1ccc2ccccc2c1/C=N/c1ccc(C)c([N+](=O)[O-])c1	46010	DPOXGJFIMCJENB-UDWIEESQSA-N	320.348	4.816	30	40	DJEB	
S=c1[nH]nc(C2CCCCC2)n1/N=C\c1ccccc1Cl	1306191	QGMZQDSFJWFOAK-YVLHZVERSA-N	320.849	4.524	30	40	DJEB	
Cc1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1[N+](=O)[O-]	6048361	SJVIKKLHCAIBJH-VAWYXSNFSA-N	317.344	4.953	30	40	DJEB	
CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@@H](CC)C2	6119130	SADDHBHCYOBTIV-LLVKDONJSA-N	304.459	4.509	30	40	DJEB	
CN(Cc1csc2ccccc12)c1snc(Cl)c1C#N	97476129	UOVSZKKCECRSSU-UHFFFAOYSA-N	319.842	4.519	30	40	DJEB	
CCCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	199851398	ITBFHPDOYFNONC-UHFFFAOYSA-N	320.195	4.661	30	40	DJEB	
Cc1cc(OC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1C#N	6922128	LBUSOZWUEPQYTO-UHFFFAOYSA-N	321.163	4.784	30	40	DJEB	
Cc1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2F)cc1C	44844296	DKCNOUXWKDGNGV-BQYQJAHWSA-N	303.764	4.904	30	40	DJEB	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](S)CC[C@@]43C)[C@@H]1CCC2=O	118927471	CMEUHNLSLLIOEE-HKQXQEGQSA-N	304.499	4.817	30	40	DJEB	
FC(F)(F)c1ccc(N/N=C\c2ccc(Cl)s2)cc1	408931174	IAFIVEQPLRVVJX-IDUWFGFVSA-N	304.724	4.866	30	40	DJEB	
CCOc1ccc(Cl)cc1/C=N/c1ccc(C(C)=O)cc1	409096841	GTMGAJMXBNXRJQ-YBFXNURJSA-N	301.773	4.692	30	40	DJEB	
N#CCOc1ccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)cc1	409159049	YUPRBWOOAMCITI-FCEWJHQRSA-N	320.367	4.555	30	40	DJEB	
C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21	4215039	IVFYLRMMHVYGJH-VLOLGRDOSA-N	316.485	4.515	30	40	DJEB	endogenous,in-man
COc1ccccc1Oc1ccc(N/C=C2/CCCCC2=O)cc1	479268	DBISJYIGTOWHJL-PFONDFGASA-N	323.392	4.926	30	40	DJEB	
O=[N+]([O-])c1ccc(/C=N\CC23CCC4C[C@@H](C[C@@H](C4)C2)C3)cc1	100763294	BVQAVWXDZWXYQC-IREDJULBSA-N	312.413	4.620	30	40	DJEB	
C=CCc1cc(CNc2ccccc2CC)cc(OCC)c1O	409109268	ARXCXKYKOYKZIK-UHFFFAOYSA-N	311.425	4.694	30	40	DJEB	
CN(C)c1ccc(/C=N/CC23CCC4C[C@@H](C[C@@H](C4)C2)C3)cc1	1881996	NBIIJBIUHGBQDM-XOYSTGHPSA-N	310.485	4.778	30	40	DJEB	
Cc1cccc2c1N=C(O)/C2=N\Nc1ccc(Cl)cc1Cl	8507323	TZSYUBAZUYWGQE-UHFFFAOYSA-N	320.179	4.720	30	40	DJEB	
CCCCCCCCCCC(=O)Nc1ccc2c(c1)OCO2	2086038	TWYSICZOQRHALV-UHFFFAOYSA-N	305.418	4.885	30	40	DJEB	
C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1CC	4143657	CSTHTSWEEQLRRV-CLAROIROSA-N	321.464	4.796	30	40	DJEB	
Oc1ccc(Cl)cc1/C=N/c1ccc(Br)cc1	13126904	HMKMXBKNSVBKSA-LZYBPNLTSA-N	310.578	4.559	30	40	DJEB	
COc1ccc(C(=O)/C=C/c2ccccc2)cc1C(F)(F)F	575361389	ZYEPMOMZGIFJAR-VQHVLOKHSA-N	306.283	4.610	30	40	DJEB	
CCOc1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)cc1	4929274	SUXZIJNHGVHGFP-VCHYOVAHSA-N	309.196	4.838	30	40	DJEB	
CC1=C(CC[C@H](C)CC(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O	14619764	BARZJLALPXZLMN-QKMWGZLOSA-N	320.473	4.999	30	40	DJEB	biogenic,in-vitro
C#CCOc1ccc(Cl)cc1CNc1ccc(Cl)cc1	33772726	CTSWNZYKHDYVLS-UHFFFAOYSA-N	306.192	4.618	30	40	DJEB	
C[C@H]1CC(C)(C)N(C)c2ccc(/C=N/c3ccc(O)cc3)cc21	198075813	VURWRHAFXTVNEA-HADWXUJASA-N	308.425	4.865	30	40	DJEB